data_19079 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the 2A proteinase from a common cold agent, human rhinovirus RV-C02, strain W12 ; _BMRB_accession_number 19079 _BMRB_flat_file_name bmr19079.str _Entry_type original _Submission_date 2013-03-07 _Accession_date 2013-03-07 _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 Lee Woonghee . . 2 Frederick Ronnie . . 3 Tonelli Marco . . 4 Troupis Andrew T. . 5 Reinin Nichole . . 6 Suchy Fabian P. . 7 Moyer Kylie . . 8 Watters Kelly . . 9 Aceti David . . 10 Palmenberg Ann C. . 11 Markley John L. . 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" 515 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-27 update BMRB 'update entry citation' 2014-03-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the 2A Protease from a Common Cold Agent, Human Rhinovirus C2, Strain W12.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24937088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Woonghee . . 2 Watters Kelly E. . 3 Troupis Andrew T. . 4 Reinen Nichole M. . 5 Suchy Fabian P. . 6 Moyer Kylie L. . 7 Frederick Ronnie O. . 8 Tonelli Marco . . 9 Aceti David J. . 10 Palmenberg Ann C. . 11 Markley John L. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e97198 _Page_last e97198 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '2A proteinase from a common cold agent, human rhinovirus RV-C02, strain W12' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 2A_proteinase $2A_proteinase 5-BENZYL-1,3-THIAZOL-2-AMINE_1 $entity_LL2 LL5_1 $entity_LL5 LL5_2 $entity_LL5 LL5_3 $entity_LL5 LL5_4 $entity_LL5 LL5_5 $entity_LL5 LL5_6 $entity_LL5 LL5_7 $entity_LL5 LL5_8 $entity_LL5 LL5_9 $entity_LL5 LL5_10 $entity_LL5 LL5_11 $entity_LL5 5-BENZYL-1,3-THIAZOL-2-AMINE_2 $entity_LL2 '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_2A_proteinase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2A_proteinase _Molecular_mass 15552.405 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; GPSDLFVHTEQAIYKNAHLT TPNDQTILLALTADLQIDGC DQPGPDNIPDCDCTSGCYYS RSLDRYIPVECEAHDWYPVE ETQYYPKHIQYNLLIGEGPC VPGDAGGKLLCRHGVIGIIT AGGDGHVAFTDLRPYNIKAT SQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 SER 4 4 ASP 5 5 LEU 6 6 PHE 7 7 VAL 8 8 HIS 9 9 THR 10 10 GLU 11 11 GLN 12 12 ALA 13 13 ILE 14 14 TYR 15 15 LYS 16 16 ASN 17 17 ALA 18 18 HIS 19 19 LEU 20 20 THR 21 21 THR 22 22 PRO 23 23 ASN 24 24 ASP 25 25 GLN 26 26 THR 27 27 ILE 28 28 LEU 29 29 LEU 30 30 ALA 31 31 LEU 32 32 THR 33 33 ALA 34 34 ASP 35 35 LEU 36 36 GLN 37 37 ILE 38 38 ASP 39 39 GLY 40 40 CYS 41 41 ASP 42 42 GLN 43 43 PRO 44 44 GLY 45 45 PRO 46 46 ASP 47 47 ASN 48 48 ILE 49 49 PRO 50 50 ASP 51 51 CYS 52 52 ASP 53 53 CYS 54 54 THR 55 55 SER 56 56 GLY 57 57 CYS 58 58 TYR 59 59 TYR 60 60 SER 61 61 ARG 62 62 SER 63 63 LEU 64 64 ASP 65 65 ARG 66 66 TYR 67 67 ILE 68 68 PRO 69 69 VAL 70 70 GLU 71 71 CYS 72 72 GLU 73 73 ALA 74 74 HIS 75 75 ASP 76 76 TRP 77 77 TYR 78 78 PRO 79 79 VAL 80 80 GLU 81 81 GLU 82 82 THR 83 83 GLN 84 84 TYR 85 85 TYR 86 86 PRO 87 87 LYS 88 88 HIS 89 89 ILE 90 90 GLN 91 91 TYR 92 92 ASN 93 93 LEU 94 94 LEU 95 95 ILE 96 96 GLY 97 97 GLU 98 98 GLY 99 99 PRO 100 100 CYS 101 101 VAL 102 102 PRO 103 103 GLY 104 104 ASP 105 105 ALA 106 106 GLY 107 107 GLY 108 108 LYS 109 109 LEU 110 110 LEU 111 111 CYS 112 112 ARG 113 113 HIS 114 114 GLY 115 115 VAL 116 116 ILE 117 117 GLY 118 118 ILE 119 119 ILE 120 120 THR 121 121 ALA 122 122 GLY 123 123 GLY 124 124 ASP 125 125 GLY 126 126 HIS 127 127 VAL 128 128 ALA 129 129 PHE 130 130 THR 131 131 ASP 132 132 LEU 133 133 ARG 134 134 PRO 135 135 TYR 136 136 ASN 137 137 ILE 138 138 LYS 139 139 ALA 140 140 THR 141 141 SER 142 142 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 2M5T "Solution Structure Of The 2a Proteinase From A Common Cold Agent, Human Rhinovirus Rv-c02, Strain W12" 100.00 142 100.00 100.00 3.31e-99 GB ABQ51392 "polyprotein [Human rhinovirus NAT045]" 100.00 2144 99.30 99.30 2.47e-91 GB AET25086 "polyprotein, partial [Rhinovirus C]" 100.00 2107 99.30 99.30 2.18e-91 GB AET72466 "polyprotein, partial [Rhinovirus C]" 100.00 2089 98.59 99.30 6.30e-91 GB AET85046 "polyprotein, partial [Rhinovirus C]" 100.00 2096 98.59 99.30 7.06e-91 GB AFD64770 "polyprotein [Rhinovirus C]" 100.00 2144 98.59 98.59 1.39e-90 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_ save_LL2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 5-benzyl-1,3-thiazol-2-amine _BMRB_code LL2 _PDB_code LL2 _Molecular_mass 190.265 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C8 C8 C . 0 . ? C11 C11 C . 0 . ? C13 C13 C . 0 . ? C12 C12 C . 0 . ? C9 C9 C . 0 . ? C5 C5 C . 0 . ? C2 C2 C . 0 . ? C1 C1 C . 0 . ? S4 S4 S . 0 . ? C3 C3 C . 0 . ? N6 N6 N . 0 . ? C7 C7 C . 0 . ? N10 N10 N . 0 . ? H8 H8 H . 0 . ? H11 H11 H . 0 . ? H13 H13 H . 0 . ? H12 H12 H . 0 . ? H9 H9 H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? HN10 HN10 H . 0 . ? HN1A HN1A H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C8 C11 ? ? SING C8 C5 ? ? SING C11 C13 ? ? DOUB C13 C12 ? ? SING C12 C9 ? ? DOUB C9 C5 ? ? SING C5 C2 ? ? SING C2 C1 ? ? SING C1 S4 ? ? DOUB C1 C3 ? ? SING S4 C7 ? ? SING C3 N6 ? ? DOUB N6 C7 ? ? SING C7 N10 ? ? SING C8 H8 ? ? SING C11 H11 ? ? SING C13 H13 ? ? SING C12 H12 ? ? SING C9 H9 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C3 H3 ? ? SING N10 HN10 ? ? SING N10 HN1A ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_LL5 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one _BMRB_code LL5 _PDB_code LL5 _Molecular_mass 334.436 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C22 C22 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C19 C19 C . 0 . ? N33 N33 N . 0 . ? C7 C7 C . 0 . ? O32 O32 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C14 C14 C . 0 . ? N23 N23 N . 0 . ? O26 O26 O . 0 . ? N25 N25 N . 0 . ? C24 C24 C . 0 . ? C27 C27 C . 0 . ? C31 C31 C . 0 . ? C30 C30 C . 0 . ? C29 C29 C . 0 . ? S28 S28 S . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H22B H22B H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H21B H21B H . 0 . ? H19 H19 H . 0 . ? HN33 HN33 H . 0 . ? HN3A HN3A H . 0 . ? H2 H2 H . 0 . ? H2A H2A H . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H5 H5 H . 0 . ? H5A H5A H . 0 . ? H4 H4 H . 0 . ? H31 H31 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C22 C20 ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C22 H22B ? ? SING C20 C19 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C21 H21B ? ? SING C7 C19 ? ? SING N33 C19 ? ? SING C19 H19 ? ? SING N33 HN33 ? ? SING N33 HN3A ? ? DOUB O32 C7 ? ? SING C7 N1 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING C3 C2 ? ? SING C2 H2 ? ? SING C2 H2A ? ? SING C4 C3 ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C5 C6 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING C5 C4 ? ? SING C5 H5 ? ? SING C5 H5A ? ? SING C14 C4 ? ? SING C4 H4 ? ? SING O26 C14 ? ? DOUB C14 N23 ? ? SING C24 N23 ? ? SING N25 O26 ? ? DOUB N25 C24 ? ? SING C24 C27 ? ? SING S28 C27 ? ? DOUB C27 C31 ? ? SING C30 C31 ? ? SING C31 H31 ? ? DOUB C29 C30 ? ? SING C30 H30 ? ? SING S28 C29 ? ? SING C29 H29 ? ? 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 $2A_proteinase Humans 9606 Eukaryota Metazoa Homo sapiens W12 RV-C02 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 $2A_proteinase 'recombinant technology' . Escherichia coli . 'pE-SUMO Kan' 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 MES 10 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $2A_proteinase . mM 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 pH 6.5 . pH pressure 1 . atm temperature 313 . 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 water C 13 carbons ppm 0 internal direct . . . 1 water H 1 protons ppm 0 internal direct . . . 1 water N 15 nitrogen ppm 0 internal direct . . . 1 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' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D H(C)CH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D (H)CCH-TOCSY' '3D 1H-13C NOESY' 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 2A_proteinase _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.965 0.000 . 2 1 1 GLY HA3 H 3.964 0.000 . 3 1 1 GLY H H 7.492 0.001 . 4 1 1 GLY CA C 45.487 0.005 . 5 1 1 GLY N N 107.856 0.000 . 6 2 2 PRO HA H 4.360 0.019 . 7 2 2 PRO HB2 H 1.811 0.002 . 8 2 2 PRO HB3 H 1.825 0.010 . 9 2 2 PRO HD2 H 4.022 0.015 . 10 2 2 PRO HD3 H 4.037 0.000 . 11 2 2 PRO C C 178.185 0.000 . 12 2 2 PRO CA C 65.722 0.105 . 13 2 2 PRO CB C 33.078 0.123 . 14 2 2 PRO CG C 27.674 0.000 . 15 2 2 PRO CD C 43.696 0.020 . 16 3 3 SER H H 8.494 0.012 . 17 3 3 SER HA H 3.136 0.007 . 18 3 3 SER HB2 H 3.719 0.009 . 19 3 3 SER HB3 H 3.461 0.005 . 20 3 3 SER HG H 6.408 0.008 . 21 3 3 SER C C 172.101 0.000 . 22 3 3 SER CA C 57.421 0.059 . 23 3 3 SER CB C 62.812 0.058 . 24 3 3 SER N N 112.403 0.139 . 25 4 4 ASP H H 6.841 0.005 . 26 4 4 ASP HA H 4.438 0.004 . 27 4 4 ASP HB2 H 2.047 0.014 . 28 4 4 ASP HB3 H 2.077 0.006 . 29 4 4 ASP C C 177.371 0.023 . 30 4 4 ASP CA C 54.800 0.115 . 31 4 4 ASP CB C 41.495 0.135 . 32 4 4 ASP N N 119.024 0.041 . 33 5 5 LEU H H 8.781 0.010 . 34 5 5 LEU HA H 4.526 0.000 . 35 5 5 LEU HD1 H 0.871 0.012 . 36 5 5 LEU HD2 H 0.626 0.014 . 37 5 5 LEU C C 176.246 0.000 . 38 5 5 LEU CA C 54.010 0.000 . 39 5 5 LEU CB C 40.690 0.000 . 40 5 5 LEU N N 129.426 0.128 . 41 6 6 PHE HA H 4.842 0.009 . 42 6 6 PHE HB2 H 3.118 0.002 . 43 6 6 PHE HB3 H 3.118 0.003 . 44 6 6 PHE C C 174.584 0.004 . 45 6 6 PHE CA C 56.782 0.067 . 46 6 6 PHE CB C 39.576 0.150 . 47 7 7 VAL H H 8.586 0.015 . 48 7 7 VAL HA H 4.528 0.007 . 49 7 7 VAL HB H 2.110 0.018 . 50 7 7 VAL HG1 H 0.875 0.014 . 51 7 7 VAL HG2 H 0.834 0.016 . 52 7 7 VAL C C 173.989 0.000 . 53 7 7 VAL CA C 61.571 0.139 . 54 7 7 VAL CB C 34.826 0.090 . 55 7 7 VAL CG1 C 23.923 0.046 . 56 7 7 VAL CG2 C 21.899 0.150 . 57 7 7 VAL N N 118.923 0.083 . 58 8 8 HIS H H 10.809 0.009 . 59 8 8 HIS HA H 5.997 0.009 . 60 8 8 HIS HB2 H 3.421 0.011 . 61 8 8 HIS HB3 H 3.067 0.027 . 62 8 8 HIS HD2 H 7.041 0.009 . 63 8 8 HIS C C 174.184 0.054 . 64 8 8 HIS CA C 53.113 0.106 . 65 8 8 HIS CB C 33.889 0.138 . 66 8 8 HIS N N 132.990 0.065 . 67 9 9 THR H H 9.512 0.007 . 68 9 9 THR HA H 5.343 0.007 . 69 9 9 THR HB H 5.083 0.010 . 70 9 9 THR HG2 H 1.248 0.014 . 71 9 9 THR C C 175.788 0.008 . 72 9 9 THR CA C 59.768 0.057 . 73 9 9 THR CB C 70.673 0.068 . 74 9 9 THR CG2 C 22.769 0.052 . 75 9 9 THR N N 118.112 0.084 . 76 10 10 GLU H H 8.812 0.005 . 77 10 10 GLU HA H 4.096 0.005 . 78 10 10 GLU HB2 H 2.178 0.017 . 79 10 10 GLU HB3 H 2.252 0.010 . 80 10 10 GLU HG2 H 2.554 0.012 . 81 10 10 GLU HG3 H 2.337 0.005 . 82 10 10 GLU C C 176.321 0.015 . 83 10 10 GLU CA C 59.900 0.046 . 84 10 10 GLU CB C 29.983 0.088 . 85 10 10 GLU CG C 36.697 0.067 . 86 10 10 GLU N N 117.927 0.044 . 87 11 11 GLN H H 7.797 0.006 . 88 11 11 GLN HA H 4.621 0.010 . 89 11 11 GLN HB2 H 2.075 0.098 . 90 11 11 GLN HB3 H 2.083 0.095 . 91 11 11 GLN HG2 H 2.342 0.029 . 92 11 11 GLN HG3 H 2.324 0.015 . 93 11 11 GLN C C 175.391 0.011 . 94 11 11 GLN CA C 56.071 0.101 . 95 11 11 GLN CB C 31.963 0.059 . 96 11 11 GLN CG C 34.207 0.115 . 97 11 11 GLN N N 110.877 0.027 . 98 12 12 ALA H H 7.814 0.005 . 99 12 12 ALA HA H 5.049 0.004 . 100 12 12 ALA HB H 1.079 0.021 . 101 12 12 ALA C C 174.293 0.012 . 102 12 12 ALA CA C 51.943 0.083 . 103 12 12 ALA CB C 23.177 0.051 . 104 12 12 ALA N N 122.143 0.028 . 105 13 13 ILE H H 9.206 0.011 . 106 13 13 ILE HA H 5.399 0.007 . 107 13 13 ILE HB H 1.383 0.009 . 108 13 13 ILE HG12 H 0.581 0.010 . 109 13 13 ILE HG13 H 0.583 0.008 . 110 13 13 ILE HG2 H 0.778 0.009 . 111 13 13 ILE HD1 H 0.421 0.009 . 112 13 13 ILE C C 174.295 0.000 . 113 13 13 ILE CA C 60.102 0.091 . 114 13 13 ILE CB C 41.080 0.085 . 115 13 13 ILE CG1 C 29.139 0.106 . 116 13 13 ILE CG2 C 17.621 0.041 . 117 13 13 ILE CD1 C 13.470 0.136 . 118 13 13 ILE N N 119.589 0.040 . 119 14 14 TYR H H 9.794 0.014 . 120 14 14 TYR HA H 4.853 0.012 . 121 14 14 TYR HB2 H 2.826 0.006 . 122 14 14 TYR HB3 H 2.878 0.003 . 123 14 14 TYR HD1 H 7.045 0.000 . 124 14 14 TYR HE1 H 6.900 0.000 . 125 14 14 TYR C C 172.793 0.000 . 126 14 14 TYR CA C 56.784 0.077 . 127 14 14 TYR CB C 39.797 0.087 . 128 14 14 TYR N N 127.337 0.095 . 129 15 15 LYS H H 7.550 0.005 . 130 15 15 LYS HA H 4.372 0.000 . 131 15 15 LYS HB2 H 1.772 0.061 . 132 15 15 LYS HB3 H 1.808 0.057 . 133 15 15 LYS HG2 H 1.149 0.000 . 134 15 15 LYS HG3 H 1.359 0.096 . 135 15 15 LYS HD2 H 1.684 0.009 . 136 15 15 LYS HE2 H 2.990 0.002 . 137 15 15 LYS HE3 H 3.038 0.049 . 138 15 15 LYS CA C 55.924 0.007 . 139 15 15 LYS CB C 33.563 0.038 . 140 15 15 LYS CG C 24.769 0.001 . 141 15 15 LYS CD C 29.154 0.071 . 142 15 15 LYS CE C 42.185 0.017 . 143 16 16 ASN H H 8.156 0.016 . 144 16 16 ASN HA H 5.098 0.012 . 145 16 16 ASN HB2 H 2.561 0.012 . 146 16 16 ASN HB3 H 2.557 0.014 . 147 16 16 ASN C C 176.475 0.015 . 148 16 16 ASN CA C 54.072 0.086 . 149 16 16 ASN CB C 38.619 0.073 . 150 16 16 ASN N N 107.943 0.082 . 151 17 17 ALA H H 7.573 0.009 . 152 17 17 ALA HA H 3.608 0.005 . 153 17 17 ALA HB H 1.263 0.005 . 154 17 17 ALA C C 180.081 0.000 . 155 17 17 ALA CA C 54.282 0.063 . 156 17 17 ALA CB C 17.646 0.063 . 157 17 17 ALA N N 127.319 0.060 . 158 18 18 HIS H H 8.118 0.011 . 159 18 18 HIS HA H 4.504 0.008 . 160 18 18 HIS HB2 H 2.842 0.007 . 161 18 18 HIS HB3 H 3.238 0.009 . 162 18 18 HIS C C 174.182 0.054 . 163 18 18 HIS CA C 57.782 0.099 . 164 18 18 HIS CB C 26.798 0.173 . 165 18 18 HIS N N 108.625 0.090 . 166 19 19 LEU H H 6.677 0.014 . 167 19 19 LEU HA H 4.444 0.017 . 168 19 19 LEU HB2 H 1.699 0.009 . 169 19 19 LEU HB3 H 1.393 0.012 . 170 19 19 LEU HG H 0.761 0.010 . 171 19 19 LEU HD1 H 0.729 0.003 . 172 19 19 LEU C C 175.795 0.032 . 173 19 19 LEU CA C 53.309 0.119 . 174 19 19 LEU CB C 42.366 0.118 . 175 19 19 LEU CG C 25.403 0.104 . 176 19 19 LEU CD2 C 22.601 0.048 . 177 19 19 LEU N N 117.682 0.063 . 178 20 20 THR H H 7.399 0.004 . 179 20 20 THR HA H 4.700 0.007 . 180 20 20 THR HB H 3.756 0.008 . 181 20 20 THR HG1 H 4.204 0.007 . 182 20 20 THR HG2 H 0.889 0.014 . 183 20 20 THR C C 171.105 0.009 . 184 20 20 THR CA C 58.570 0.043 . 185 20 20 THR CB C 69.724 0.078 . 186 20 20 THR N N 116.187 0.044 . 187 21 21 THR H H 8.410 0.006 . 188 21 21 THR HA H 5.124 0.005 . 189 21 21 THR HB H 4.090 0.007 . 190 21 21 THR HG2 H 1.225 0.016 . 191 21 21 THR CA C 58.991 0.062 . 192 21 21 THR CB C 71.564 0.039 . 193 21 21 THR CG2 C 21.395 0.049 . 194 21 21 THR N N 114.194 0.026 . 195 22 22 PRO HA H 4.432 0.005 . 196 22 22 PRO HB2 H 2.153 0.173 . 197 22 22 PRO HB3 H 2.155 0.175 . 198 22 22 PRO HD2 H 3.859 0.006 . 199 22 22 PRO HD3 H 3.702 0.011 . 200 22 22 PRO C C 175.895 0.067 . 201 22 22 PRO CA C 63.390 0.121 . 202 22 22 PRO CB C 32.203 0.087 . 203 22 22 PRO CG C 27.816 0.101 . 204 22 22 PRO CD C 50.963 0.120 . 205 23 23 ASN H H 9.227 0.005 . 206 23 23 ASN HA H 5.032 0.005 . 207 23 23 ASN HB2 H 2.969 0.009 . 208 23 23 ASN HB3 H 2.967 0.012 . 209 23 23 ASN C C 175.963 0.000 . 210 23 23 ASN CA C 52.452 0.029 . 211 23 23 ASN CB C 41.420 0.038 . 212 23 23 ASN N N 119.233 0.059 . 213 24 24 ASP H H 8.649 0.011 . 214 24 24 ASP HA H 4.417 0.011 . 215 24 24 ASP HB2 H 2.750 0.003 . 216 24 24 ASP HB3 H 2.690 0.008 . 217 24 24 ASP C C 176.983 0.023 . 218 24 24 ASP CA C 56.942 0.065 . 219 24 24 ASP CB C 40.266 0.068 . 220 24 24 ASP N N 119.074 0.058 . 221 25 25 GLN H H 9.028 0.007 . 222 25 25 GLN HA H 4.425 0.005 . 223 25 25 GLN HB2 H 2.343 0.004 . 224 25 25 GLN HB3 H 2.207 0.159 . 225 25 25 GLN HG2 H 2.285 0.011 . 226 25 25 GLN HG3 H 2.277 0.018 . 227 25 25 GLN C C 177.373 1.108 . 228 25 25 GLN CA C 55.419 0.040 . 229 25 25 GLN CB C 28.933 0.047 . 230 25 25 GLN CG C 34.706 0.046 . 231 25 25 GLN N N 116.580 0.055 . 232 26 26 THR H H 7.692 0.004 . 233 26 26 THR HA H 4.779 0.006 . 234 26 26 THR HB H 4.031 0.007 . 235 26 26 THR HG2 H 1.096 0.007 . 236 26 26 THR C C 174.583 0.021 . 237 26 26 THR CA C 65.218 0.085 . 238 26 26 THR CB C 68.963 0.056 . 239 26 26 THR CG2 C 23.228 0.044 . 240 26 26 THR N N 122.196 0.115 . 241 27 27 ILE H H 9.785 0.007 . 242 27 27 ILE HA H 4.112 0.008 . 243 27 27 ILE HB H 1.549 0.012 . 244 27 27 ILE HG12 H 1.476 0.000 . 245 27 27 ILE HG13 H 1.421 0.055 . 246 27 27 ILE HG2 H 0.908 0.007 . 247 27 27 ILE HD1 H 0.783 0.003 . 248 27 27 ILE C C 175.734 0.101 . 249 27 27 ILE CA C 62.558 0.083 . 250 27 27 ILE CB C 40.357 0.058 . 251 27 27 ILE CG1 C 28.053 0.190 . 252 27 27 ILE CG2 C 17.067 0.133 . 253 27 27 ILE CD1 C 13.811 0.032 . 254 27 27 ILE N N 129.367 0.088 . 255 28 28 LEU H H 7.814 0.007 . 256 28 28 LEU HA H 4.506 0.032 . 257 28 28 LEU HB2 H 1.582 0.013 . 258 28 28 LEU HB3 H 1.562 0.016 . 259 28 28 LEU HG H 1.451 0.009 . 260 28 28 LEU HD1 H 1.008 0.023 . 261 28 28 LEU HD2 H 0.983 0.021 . 262 28 28 LEU C C 173.083 0.020 . 263 28 28 LEU CA C 55.337 0.134 . 264 28 28 LEU CB C 45.942 0.045 . 265 28 28 LEU CG C 27.596 0.050 . 266 28 28 LEU CD1 C 25.145 0.867 . 267 28 28 LEU CD2 C 23.960 0.042 . 268 28 28 LEU N N 120.773 0.072 . 269 29 29 LEU H H 8.653 0.012 . 270 29 29 LEU HA H 4.798 0.005 . 271 29 29 LEU HB2 H 1.947 0.010 . 272 29 29 LEU HB3 H 1.179 0.005 . 273 29 29 LEU HG H 1.427 0.012 . 274 29 29 LEU HD1 H 0.967 0.014 . 275 29 29 LEU HD2 H 0.952 0.003 . 276 29 29 LEU C C 174.589 0.010 . 277 29 29 LEU CA C 54.133 0.038 . 278 29 29 LEU CB C 43.909 0.081 . 279 29 29 LEU CG C 27.588 0.015 . 280 29 29 LEU CD1 C 25.719 0.027 . 281 29 29 LEU CD2 C 23.916 0.029 . 282 29 29 LEU N N 128.285 0.041 . 283 30 30 ALA H H 9.179 0.006 . 284 30 30 ALA HA H 4.995 0.006 . 285 30 30 ALA HB H 1.213 0.010 . 286 30 30 ALA C C 177.994 0.033 . 287 30 30 ALA CA C 49.621 0.097 . 288 30 30 ALA CB C 18.022 0.050 . 289 30 30 ALA N N 132.532 0.034 . 290 31 31 LEU H H 8.828 0.010 . 291 31 31 LEU HA H 4.619 0.000 . 292 31 31 LEU HB2 H 1.788 0.062 . 293 31 31 LEU HB3 H 1.672 0.071 . 294 31 31 LEU HG H 1.706 0.014 . 295 31 31 LEU HD1 H 1.017 0.003 . 296 31 31 LEU HD2 H 0.935 0.001 . 297 31 31 LEU CA C 59.032 0.024 . 298 31 31 LEU CB C 41.356 0.067 . 299 31 31 LEU CG C 27.481 0.095 . 300 31 31 LEU CD1 C 25.022 0.032 . 301 31 31 LEU CD2 C 23.569 0.062 . 302 31 31 LEU N N 126.651 0.041 . 303 32 32 THR H H 8.105 0.003 . 304 32 32 THR HA H 4.283 0.009 . 305 32 32 THR HB H 4.551 0.008 . 306 32 32 THR HG2 H 1.353 0.013 . 307 32 32 THR C C 173.341 0.000 . 308 32 32 THR CA C 63.443 0.054 . 309 32 32 THR CB C 68.639 0.064 . 310 32 32 THR CG2 C 22.535 0.013 . 311 33 33 ALA H H 7.328 0.005 . 312 33 33 ALA HA H 5.301 0.010 . 313 33 33 ALA HB H 1.402 0.004 . 314 33 33 ALA C C 175.467 0.011 . 315 33 33 ALA CA C 50.782 0.033 . 316 33 33 ALA CB C 20.256 0.050 . 317 33 33 ALA N N 122.960 0.075 . 318 34 34 ASP H H 7.927 0.006 . 319 34 34 ASP HA H 4.194 0.006 . 320 34 34 ASP HB2 H 3.331 0.013 . 321 34 34 ASP HB3 H 2.363 0.011 . 322 34 34 ASP C C 175.750 0.057 . 323 34 34 ASP CA C 55.269 0.118 . 324 34 34 ASP CB C 40.525 0.053 . 325 34 34 ASP N N 115.713 0.044 . 326 35 35 LEU H H 7.820 0.007 . 327 35 35 LEU HA H 5.102 0.007 . 328 35 35 LEU HB2 H 1.412 0.011 . 329 35 35 LEU HB3 H 1.129 0.011 . 330 35 35 LEU HG H 1.247 0.001 . 331 35 35 LEU HD1 H 0.810 0.013 . 332 35 35 LEU HD2 H 0.363 0.005 . 333 35 35 LEU C C 173.060 0.016 . 334 35 35 LEU CA C 54.268 0.090 . 335 35 35 LEU CB C 47.326 0.077 . 336 35 35 LEU CG C 26.724 0.357 . 337 35 35 LEU CD1 C 23.722 0.160 . 338 35 35 LEU CD2 C 26.203 0.031 . 339 35 35 LEU N N 119.485 0.052 . 340 36 36 GLN H H 9.050 0.005 . 341 36 36 GLN HA H 4.790 0.008 . 342 36 36 GLN HB2 H 1.752 0.005 . 343 36 36 GLN HB3 H 1.900 0.000 . 344 36 36 GLN HG2 H 2.332 0.017 . 345 36 36 GLN HG3 H 2.326 0.034 . 346 36 36 GLN HE22 H 7.076 0.005 . 347 36 36 GLN C C 173.161 0.057 . 348 36 36 GLN CA C 55.286 0.030 . 349 36 36 GLN CB C 32.594 0.063 . 350 36 36 GLN CG C 34.153 0.000 . 351 36 36 GLN N N 127.748 0.057 . 352 37 37 ILE H H 8.828 0.010 . 353 37 37 ILE HA H 4.807 0.010 . 354 37 37 ILE HB H 1.609 0.010 . 355 37 37 ILE HG12 H 1.394 0.000 . 356 37 37 ILE HG13 H 1.398 0.000 . 357 37 37 ILE HG2 H 0.190 0.004 . 358 37 37 ILE HD1 H 0.967 0.005 . 359 37 37 ILE C C 174.921 0.041 . 360 37 37 ILE CA C 59.869 0.060 . 361 37 37 ILE CB C 39.750 0.068 . 362 37 37 ILE CG1 C 26.111 0.019 . 363 37 37 ILE CG2 C 17.590 0.102 . 364 37 37 ILE CD1 C 15.637 0.083 . 365 37 37 ILE N N 125.606 0.062 . 366 38 38 ASP H H 9.226 0.009 . 367 38 38 ASP HA H 5.259 0.007 . 368 38 38 ASP HB2 H 2.561 0.011 . 369 38 38 ASP HB3 H 2.342 0.010 . 370 38 38 ASP C C 176.122 0.011 . 371 38 38 ASP CA C 52.316 0.049 . 372 38 38 ASP CB C 43.251 0.089 . 373 38 38 ASP N N 128.163 0.051 . 374 39 39 GLY H H 8.682 0.005 . 375 39 39 GLY HA2 H 3.896 0.036 . 376 39 39 GLY HA3 H 4.297 0.011 . 377 39 39 GLY C C 171.808 0.007 . 378 39 39 GLY CA C 45.108 0.136 . 379 39 39 GLY N N 107.273 0.062 . 380 40 40 CYS H H 7.784 0.007 . 381 40 40 CYS HA H 4.832 0.004 . 382 40 40 CYS HB2 H 3.111 0.004 . 383 40 40 CYS HB3 H 2.552 0.011 . 384 40 40 CYS CA C 55.517 0.114 . 385 40 40 CYS CB C 30.872 0.069 . 386 40 40 CYS N N 114.602 0.036 . 387 41 41 ASP H H 8.496 0.081 . 388 41 41 ASP HA H 4.618 0.006 . 389 41 41 ASP HB2 H 2.708 0.008 . 390 41 41 ASP HB3 H 2.708 0.008 . 391 41 41 ASP CA C 54.808 0.046 . 392 41 41 ASP CB C 41.299 0.112 . 393 41 41 ASP N N 121.388 0.219 . 394 42 42 GLN H H 7.592 0.009 . 395 42 42 GLN HA H 4.900 0.015 . 396 42 42 GLN HB2 H 2.007 0.004 . 397 42 42 GLN HB3 H 2.002 0.001 . 398 42 42 GLN HG2 H 2.386 0.007 . 399 42 42 GLN HG3 H 2.386 0.007 . 400 42 42 GLN CA C 52.529 0.079 . 401 42 42 GLN CB C 30.580 0.117 . 402 42 42 GLN CG C 33.501 0.036 . 403 42 42 GLN N N 118.506 0.013 . 404 43 43 PRO HA H 4.438 0.010 . 405 43 43 PRO HB2 H 1.966 0.015 . 406 43 43 PRO HB3 H 2.273 0.010 . 407 43 43 PRO HG2 H 2.014 0.011 . 408 43 43 PRO HD2 H 3.631 0.008 . 409 43 43 PRO CA C 63.283 0.123 . 410 43 43 PRO CB C 32.178 0.043 . 411 43 43 PRO CG C 27.227 0.064 . 412 43 43 PRO CD C 50.008 0.187 . 413 44 44 GLY H H 8.249 0.009 . 414 44 44 GLY HA2 H 4.119 0.001 . 415 44 44 GLY HA3 H 4.454 0.000 . 416 44 44 GLY CA C 45.265 0.094 . 417 44 44 GLY N N 109.062 0.121 . 418 45 45 PRO HA H 4.535 0.010 . 419 45 45 PRO HB2 H 2.080 0.013 . 420 45 45 PRO HB3 H 2.082 0.013 . 421 45 45 PRO HG2 H 2.129 0.000 . 422 45 45 PRO HG3 H 2.129 0.000 . 423 45 45 PRO HD2 H 3.591 0.000 . 424 45 45 PRO HD3 H 3.591 0.000 . 425 45 45 PRO CA C 63.511 0.023 . 426 45 45 PRO CB C 33.193 0.110 . 427 45 45 PRO CG C 27.148 0.014 . 428 45 45 PRO CD C 49.863 0.013 . 429 46 46 ASP H H 8.533 0.010 . 430 46 46 ASP HA H 4.784 0.002 . 431 46 46 ASP HB2 H 2.363 0.004 . 432 46 46 ASP HB3 H 2.249 0.010 . 433 46 46 ASP C C 174.555 0.067 . 434 46 46 ASP CA C 55.268 0.049 . 435 46 46 ASP CB C 43.360 0.073 . 436 46 46 ASP N N 121.254 0.065 . 437 47 47 ASN H H 8.668 0.006 . 438 47 47 ASN HA H 4.912 0.008 . 439 47 47 ASN HB2 H 2.688 0.007 . 440 47 47 ASN HB3 H 2.690 0.005 . 441 47 47 ASN C C 172.394 0.028 . 442 47 47 ASN CA C 52.877 0.140 . 443 47 47 ASN CB C 42.185 0.056 . 444 47 47 ASN N N 118.452 0.044 . 445 48 48 ILE H H 8.377 0.007 . 446 48 48 ILE HA H 5.269 0.009 . 447 48 48 ILE HB H 1.568 0.011 . 448 48 48 ILE HG12 H 0.900 0.025 . 449 48 48 ILE HG13 H 0.900 0.029 . 450 48 48 ILE HG2 H 0.884 0.008 . 451 48 48 ILE HD1 H 0.150 0.011 . 452 48 48 ILE CA C 57.457 0.086 . 453 48 48 ILE CB C 39.411 0.162 . 454 48 48 ILE CG1 C 25.968 0.041 . 455 48 48 ILE CG2 C 17.081 0.060 . 456 48 48 ILE CD1 C 14.005 0.040 . 457 48 48 ILE N N 126.910 0.052 . 458 49 49 PRO HA H 4.571 0.036 . 459 49 49 PRO HB2 H 2.099 0.018 . 460 49 49 PRO HB3 H 2.101 0.018 . 461 49 49 PRO HG2 H 1.812 0.008 . 462 49 49 PRO HG3 H 1.813 0.009 . 463 49 49 PRO HD2 H 3.871 0.004 . 464 49 49 PRO HD3 H 3.849 0.033 . 465 49 49 PRO CA C 62.019 0.241 . 466 49 49 PRO CB C 34.068 0.178 . 467 49 49 PRO CG C 28.320 0.060 . 468 49 49 PRO CD C 50.874 0.024 . 469 50 50 ASP H H 7.928 0.004 . 470 50 50 ASP HA H 4.847 0.003 . 471 50 50 ASP HB2 H 2.611 0.005 . 472 50 50 ASP HB3 H 2.610 0.006 . 473 50 50 ASP C C 175.105 0.012 . 474 50 50 ASP CA C 52.186 0.052 . 475 50 50 ASP CB C 40.206 0.065 . 476 50 50 ASP N N 117.512 0.025 . 477 51 51 CYS H H 6.998 0.005 . 478 51 51 CYS HA H 4.645 0.010 . 479 51 51 CYS HB2 H 3.011 0.014 . 480 51 51 CYS HB3 H 3.022 0.014 . 481 51 51 CYS C C 173.952 0.011 . 482 51 51 CYS CA C 57.079 0.097 . 483 51 51 CYS CB C 31.834 0.097 . 484 51 51 CYS N N 117.841 0.019 . 485 52 52 ASP H H 7.839 0.007 . 486 52 52 ASP HA H 4.790 0.010 . 487 52 52 ASP HB2 H 2.919 0.004 . 488 52 52 ASP HB3 H 2.558 0.007 . 489 52 52 ASP C C 177.522 0.008 . 490 52 52 ASP CA C 52.266 0.084 . 491 52 52 ASP CB C 41.108 0.078 . 492 52 52 ASP N N 113.831 0.038 . 493 53 53 CYS H H 8.180 0.006 . 494 53 53 CYS HA H 4.176 0.009 . 495 53 53 CYS HB2 H 2.776 0.016 . 496 53 53 CYS HB3 H 3.332 0.008 . 497 53 53 CYS C C 177.320 0.125 . 498 53 53 CYS CA C 62.456 0.080 . 499 53 53 CYS CB C 31.077 0.048 . 500 53 53 CYS N N 120.924 0.048 . 501 54 54 THR H H 8.728 0.007 . 502 54 54 THR HA H 4.168 0.009 . 503 54 54 THR HB H 4.434 0.012 . 504 54 54 THR HG2 H 1.097 0.003 . 505 54 54 THR C C 172.044 0.038 . 506 54 54 THR CA C 60.645 0.111 . 507 54 54 THR CB C 69.425 0.040 . 508 54 54 THR CG2 C 21.523 0.104 . 509 54 54 THR N N 108.381 0.043 . 510 55 55 SER H H 7.433 0.006 . 511 55 55 SER HA H 4.906 0.008 . 512 55 55 SER HB2 H 4.152 0.014 . 513 55 55 SER HB3 H 4.073 0.009 . 514 55 55 SER C C 172.897 0.009 . 515 55 55 SER CA C 56.279 0.056 . 516 55 55 SER CB C 66.156 0.049 . 517 55 55 SER N N 114.465 0.045 . 518 56 56 GLY H H 8.431 0.005 . 519 56 56 GLY HA2 H 3.858 0.010 . 520 56 56 GLY HA3 H 4.743 0.011 . 521 56 56 GLY C C 172.400 0.053 . 522 56 56 GLY CA C 46.778 0.082 . 523 56 56 GLY N N 106.492 0.040 . 524 57 57 CYS H H 9.782 0.008 . 525 57 57 CYS HA H 5.755 0.011 . 526 57 57 CYS HB2 H 2.879 0.011 . 527 57 57 CYS HB3 H 2.875 0.008 . 528 57 57 CYS C C 171.012 0.010 . 529 57 57 CYS CA C 54.317 0.046 . 530 57 57 CYS CB C 32.040 0.070 . 531 57 57 CYS N N 123.907 0.026 . 532 58 58 TYR H H 9.324 0.006 . 533 58 58 TYR HA H 6.413 0.008 . 534 58 58 TYR HB2 H 2.960 0.011 . 535 58 58 TYR HB3 H 2.588 0.015 . 536 58 58 TYR HD1 H 6.845 0.000 . 537 58 58 TYR C C 172.177 0.003 . 538 58 58 TYR CA C 54.179 0.115 . 539 58 58 TYR CB C 44.751 0.068 . 540 58 58 TYR N N 121.251 0.038 . 541 59 59 TYR H H 7.851 0.007 . 542 59 59 TYR HA H 3.155 0.008 . 543 59 59 TYR HB2 H 3.271 0.001 . 544 59 59 TYR HB3 H 3.267 0.005 . 545 59 59 TYR C C 173.490 0.005 . 546 59 59 TYR CA C 56.439 0.040 . 547 59 59 TYR CB C 38.280 0.040 . 548 59 59 TYR N N 119.921 0.052 . 549 60 60 SER H H 7.184 0.006 . 550 60 60 SER HA H 4.286 0.012 . 551 60 60 SER HB2 H 3.389 0.007 . 552 60 60 SER HB3 H 3.260 0.005 . 553 60 60 SER C C 174.282 0.008 . 554 60 60 SER CA C 54.201 0.070 . 555 60 60 SER CB C 63.429 0.077 . 556 60 60 SER N N 122.333 0.092 . 557 61 61 ARG H H 9.058 0.011 . 558 61 61 ARG HA H 3.755 0.007 . 559 61 61 ARG HB2 H 2.078 0.038 . 560 61 61 ARG HB3 H 1.978 0.017 . 561 61 61 ARG HG2 H 1.770 0.004 . 562 61 61 ARG HG3 H 1.677 0.002 . 563 61 61 ARG HD2 H 3.346 0.010 . 564 61 61 ARG HD3 H 3.326 0.014 . 565 61 61 ARG C C 179.454 0.023 . 566 61 61 ARG CA C 58.733 0.099 . 567 61 61 ARG CB C 29.216 0.074 . 568 61 61 ARG CG C 26.580 0.053 . 569 61 61 ARG CD C 43.768 0.025 . 570 61 61 ARG N N 131.876 0.056 . 571 62 62 SER H H 8.933 0.008 . 572 62 62 SER HA H 4.021 0.123 . 573 62 62 SER HB2 H 3.823 0.019 . 574 62 62 SER HB3 H 3.851 0.023 . 575 62 62 SER C C 177.405 0.062 . 576 62 62 SER CA C 60.787 0.219 . 577 62 62 SER CB C 60.994 0.139 . 578 62 62 SER N N 115.806 0.044 . 579 63 63 LEU H H 7.372 0.009 . 580 63 63 LEU HA H 4.315 0.009 . 581 63 63 LEU HB2 H 1.328 0.017 . 582 63 63 LEU HB3 H 1.339 0.008 . 583 63 63 LEU HG H 1.487 0.015 . 584 63 63 LEU HD1 H 0.699 0.006 . 585 63 63 LEU HD2 H 0.739 0.003 . 586 63 63 LEU C C 175.462 0.046 . 587 63 63 LEU CA C 54.589 0.192 . 588 63 63 LEU CB C 41.583 0.106 . 589 63 63 LEU CG C 26.874 0.189 . 590 63 63 LEU CD1 C 25.357 0.087 . 591 63 63 LEU CD2 C 22.129 0.031 . 592 63 63 LEU N N 120.142 0.043 . 593 64 64 ASP H H 8.122 0.007 . 594 64 64 ASP HA H 4.308 0.003 . 595 64 64 ASP HB2 H 2.989 0.011 . 596 64 64 ASP HB3 H 2.988 0.011 . 597 64 64 ASP C C 174.405 0.030 . 598 64 64 ASP CA C 54.269 0.125 . 599 64 64 ASP CB C 39.892 0.141 . 600 64 64 ASP N N 124.723 0.061 . 601 65 65 ARG H H 7.434 0.008 . 602 65 65 ARG HA H 4.648 0.019 . 603 65 65 ARG HB2 H 1.606 0.009 . 604 65 65 ARG HB3 H 1.608 0.009 . 605 65 65 ARG HG2 H 0.994 0.010 . 606 65 65 ARG HG3 H 0.953 0.016 . 607 65 65 ARG HD2 H 3.089 0.006 . 608 65 65 ARG HD3 H 2.908 0.007 . 609 65 65 ARG C C 172.842 0.025 . 610 65 65 ARG CA C 54.327 0.107 . 611 65 65 ARG CB C 33.013 0.134 . 612 65 65 ARG CG C 25.392 0.103 . 613 65 65 ARG CD C 43.609 0.087 . 614 65 65 ARG N N 111.932 0.081 . 615 66 66 TYR H H 8.068 0.006 . 616 66 66 TYR HA H 4.821 0.008 . 617 66 66 TYR HB2 H 3.282 0.013 . 618 66 66 TYR HB3 H 3.285 0.012 . 619 66 66 TYR HE2 H 6.934 0.058 . 620 66 66 TYR C C 176.123 0.033 . 621 66 66 TYR CA C 56.752 0.020 . 622 66 66 TYR CB C 41.877 0.118 . 623 66 66 TYR N N 121.286 0.059 . 624 67 67 ILE H H 8.640 0.019 . 625 67 67 ILE HA H 4.620 0.006 . 626 67 67 ILE HB H 0.911 0.011 . 627 67 67 ILE HG12 H 0.936 0.011 . 628 67 67 ILE HG13 H 0.945 0.005 . 629 67 67 ILE HG2 H 0.950 0.011 . 630 67 67 ILE HD1 H 0.477 0.007 . 631 67 67 ILE CA C 57.840 0.133 . 632 67 67 ILE CB C 41.191 0.108 . 633 67 67 ILE CG1 C 26.773 0.015 . 634 67 67 ILE CG2 C 16.663 0.032 . 635 67 67 ILE CD1 C 13.695 0.040 . 636 67 67 ILE N N 119.080 0.058 . 637 68 68 PRO HA H 4.772 0.036 . 638 68 68 PRO HB2 H 2.416 0.004 . 639 68 68 PRO HB3 H 2.420 0.001 . 640 68 68 PRO HG2 H 2.071 0.004 . 641 68 68 PRO HG3 H 2.072 0.003 . 642 68 68 PRO HD2 H 3.715 0.010 . 643 68 68 PRO HD3 H 3.715 0.010 . 644 68 68 PRO CA C 62.709 0.135 . 645 68 68 PRO CB C 32.923 0.093 . 646 68 68 PRO CG C 24.829 0.056 . 647 68 68 PRO CD C 54.126 0.223 . 648 69 69 VAL H H 8.866 0.008 . 649 69 69 VAL HA H 4.764 0.011 . 650 69 69 VAL HB H 2.265 0.015 . 651 69 69 VAL HG1 H 1.034 0.010 . 652 69 69 VAL HG2 H 0.617 0.007 . 653 69 69 VAL C C 171.299 0.013 . 654 69 69 VAL CA C 60.758 0.074 . 655 69 69 VAL CB C 36.158 0.044 . 656 69 69 VAL CG1 C 21.816 0.113 . 657 69 69 VAL CG2 C 20.542 0.016 . 658 69 69 VAL N N 120.668 0.054 . 659 70 70 GLU H H 8.303 0.003 . 660 70 70 GLU HA H 4.694 0.012 . 661 70 70 GLU HB2 H 2.082 0.015 . 662 70 70 GLU HB3 H 2.010 0.022 . 663 70 70 GLU HG2 H 2.274 0.003 . 664 70 70 GLU HG3 H 2.274 0.003 . 665 70 70 GLU C C 176.084 0.048 . 666 70 70 GLU CA C 55.438 0.047 . 667 70 70 GLU CB C 31.941 0.157 . 668 70 70 GLU CG C 36.106 0.073 . 669 70 70 GLU N N 127.352 0.056 . 670 71 71 CYS H H 8.044 0.010 . 671 71 71 CYS HA H 5.283 0.009 . 672 71 71 CYS HB2 H 2.503 0.013 . 673 71 71 CYS HB3 H 3.132 0.014 . 674 71 71 CYS C C 173.987 0.027 . 675 71 71 CYS CA C 56.927 0.061 . 676 71 71 CYS CB C 32.056 0.063 . 677 71 71 CYS N N 118.985 0.103 . 678 72 72 GLU H H 8.651 0.010 . 679 72 72 GLU HA H 4.550 0.012 . 680 72 72 GLU HB2 H 1.903 0.011 . 681 72 72 GLU HB3 H 1.901 0.011 . 682 72 72 GLU HG2 H 2.276 0.006 . 683 72 72 GLU HG3 H 2.155 0.006 . 684 72 72 GLU C C 175.540 0.010 . 685 72 72 GLU CA C 54.422 0.066 . 686 72 72 GLU CB C 32.723 0.076 . 687 72 72 GLU CG C 36.148 0.031 . 688 72 72 GLU N N 119.188 0.068 . 689 73 73 ALA H H 8.825 0.006 . 690 73 73 ALA HA H 4.894 0.006 . 691 73 73 ALA HB H 1.296 0.005 . 692 73 73 ALA C C 177.065 0.018 . 693 73 73 ALA CA C 51.934 0.055 . 694 73 73 ALA CB C 19.744 0.056 . 695 73 73 ALA N N 128.127 0.040 . 696 74 74 HIS H H 8.813 0.008 . 697 74 74 HIS HA H 4.730 0.005 . 698 74 74 HIS HB2 H 3.078 0.018 . 699 74 74 HIS HB3 H 3.052 0.014 . 700 74 74 HIS C C 173.973 0.105 . 701 74 74 HIS CA C 54.940 0.060 . 702 74 74 HIS CB C 32.641 0.202 . 703 74 74 HIS N N 120.049 0.109 . 704 75 75 ASP H H 8.951 0.011 . 705 75 75 ASP HA H 4.619 0.002 . 706 75 75 ASP HB2 H 3.009 0.013 . 707 75 75 ASP HB3 H 3.009 0.013 . 708 75 75 ASP CA C 57.576 0.097 . 709 75 75 ASP CB C 42.215 0.151 . 710 75 75 ASP N N 125.469 0.155 . 711 76 76 TRP H H 7.574 0.005 . 712 76 76 TRP HA H 5.455 0.010 . 713 76 76 TRP HB2 H 3.038 0.012 . 714 76 76 TRP HB3 H 3.037 0.013 . 715 76 76 TRP CA C 54.833 0.153 . 716 76 76 TRP CB C 31.701 0.049 . 717 76 76 TRP N N 113.768 0.058 . 718 77 77 TYR H H 8.981 0.010 . 719 77 77 TYR HB2 H 3.019 0.013 . 720 77 77 TYR HB3 H 3.013 0.012 . 721 77 77 TYR CA C 57.248 0.000 . 722 77 77 TYR CB C 33.700 0.067 . 723 77 77 TYR N N 122.650 0.032 . 724 78 78 PRO HA H 4.493 0.010 . 725 78 78 PRO HB2 H 1.920 0.014 . 726 78 78 PRO HB3 H 1.653 0.008 . 727 78 78 PRO HG2 H 1.720 0.001 . 728 78 78 PRO HG3 H 1.659 0.008 . 729 78 78 PRO CA C 62.242 0.051 . 730 78 78 PRO CB C 31.237 0.127 . 731 78 78 PRO CG C 27.181 0.084 . 732 78 78 PRO CD C 50.968 0.097 . 733 79 79 VAL H H 8.512 0.010 . 734 79 79 VAL HA H 3.953 0.009 . 735 79 79 VAL HB H 1.904 0.000 . 736 79 79 VAL HG1 H 0.821 0.011 . 737 79 79 VAL HG2 H 0.496 0.010 . 738 79 79 VAL C C 174.991 0.158 . 739 79 79 VAL CA C 61.545 0.090 . 740 79 79 VAL CB C 33.090 0.039 . 741 79 79 VAL CG1 C 21.712 0.039 . 742 79 79 VAL CG2 C 20.491 0.012 . 743 79 79 VAL N N 123.871 0.054 . 744 80 80 GLU H H 8.068 0.015 . 745 80 80 GLU HA H 4.072 0.010 . 746 80 80 GLU HB2 H 2.154 0.012 . 747 80 80 GLU HB3 H 1.899 0.009 . 748 80 80 GLU HG2 H 2.438 0.007 . 749 80 80 GLU HG3 H 2.429 0.017 . 750 80 80 GLU C C 175.607 0.032 . 751 80 80 GLU CA C 56.291 0.031 . 752 80 80 GLU CB C 30.272 0.126 . 753 80 80 GLU CG C 36.134 0.049 . 754 80 80 GLU N N 124.050 0.057 . 755 81 81 GLU H H 8.751 0.009 . 756 81 81 GLU HA H 4.194 0.013 . 757 81 81 GLU HB2 H 2.047 0.005 . 758 81 81 GLU HB3 H 2.053 0.010 . 759 81 81 GLU HG2 H 2.387 0.039 . 760 81 81 GLU HG3 H 2.429 0.011 . 761 81 81 GLU C C 175.817 0.125 . 762 81 81 GLU CA C 57.390 0.066 . 763 81 81 GLU CB C 30.713 0.063 . 764 81 81 GLU CG C 36.133 0.081 . 765 81 81 GLU N N 120.701 0.025 . 766 82 82 THR H H 8.631 0.009 . 767 82 82 THR HA H 4.688 0.027 . 768 82 82 THR HB H 3.886 0.003 . 769 82 82 THR HG2 H 1.008 0.051 . 770 82 82 THR CA C 60.041 0.095 . 771 82 82 THR CB C 73.866 0.039 . 772 82 82 THR CG2 C 18.902 0.110 . 773 82 82 THR N N 115.162 0.048 . 774 83 83 GLN H H 8.714 0.006 . 775 83 83 GLN HA H 4.629 0.015 . 776 83 83 GLN HB2 H 1.944 0.000 . 777 83 83 GLN HB3 H 2.146 0.010 . 778 83 83 GLN HG2 H 2.312 0.000 . 779 83 83 GLN HG3 H 2.312 0.000 . 780 83 83 GLN CA C 57.643 0.202 . 781 83 83 GLN CB C 30.537 0.138 . 782 83 83 GLN CG C 34.320 0.010 . 783 83 83 GLN N N 116.650 0.143 . 784 84 84 TYR HB2 H 2.839 0.000 . 785 86 86 PRO HA H 4.779 0.008 . 786 86 86 PRO HB2 H 2.108 0.012 . 787 86 86 PRO HB3 H 2.004 0.118 . 788 86 86 PRO HG2 H 2.124 0.010 . 789 86 86 PRO HG3 H 2.118 0.016 . 790 86 86 PRO CA C 62.018 0.122 . 791 86 86 PRO CB C 32.818 0.172 . 792 86 86 PRO CG C 27.185 0.119 . 793 87 87 LYS H H 8.936 0.007 . 794 87 87 LYS HA H 4.545 0.009 . 795 87 87 LYS HB2 H 1.929 0.012 . 796 87 87 LYS HB3 H 1.810 0.009 . 797 87 87 LYS HG2 H 1.453 0.017 . 798 87 87 LYS HG3 H 1.334 0.011 . 799 87 87 LYS HD2 H 1.694 0.004 . 800 87 87 LYS HD3 H 1.693 0.002 . 801 87 87 LYS HE2 H 2.910 0.012 . 802 87 87 LYS HE3 H 2.846 0.010 . 803 87 87 LYS C C 176.411 0.041 . 804 87 87 LYS CA C 57.800 0.069 . 805 87 87 LYS CB C 32.322 0.082 . 806 87 87 LYS CG C 24.881 0.094 . 807 87 87 LYS CD C 29.593 0.165 . 808 87 87 LYS CE C 42.140 0.019 . 809 87 87 LYS N N 123.136 0.087 . 810 88 88 HIS H H 8.490 0.007 . 811 88 88 HIS HA H 4.973 0.011 . 812 88 88 HIS HB2 H 3.228 0.002 . 813 88 88 HIS HB3 H 3.228 0.003 . 814 88 88 HIS C C 171.431 0.033 . 815 88 88 HIS CA C 55.171 0.036 . 816 88 88 HIS CB C 29.695 0.045 . 817 88 88 HIS N N 119.788 0.055 . 818 89 89 ILE H H 8.417 0.010 . 819 89 89 ILE HA H 4.453 0.018 . 820 89 89 ILE HB H 1.732 0.006 . 821 89 89 ILE HG12 H 1.367 0.006 . 822 89 89 ILE HG13 H 1.125 0.007 . 823 89 89 ILE HG2 H 0.672 0.012 . 824 89 89 ILE HD1 H 0.601 0.015 . 825 89 89 ILE C C 176.167 0.096 . 826 89 89 ILE CA C 60.066 0.057 . 827 89 89 ILE CB C 38.855 0.078 . 828 89 89 ILE CG1 C 27.631 0.095 . 829 89 89 ILE CG2 C 18.934 0.019 . 830 89 89 ILE CD1 C 11.822 0.059 . 831 89 89 ILE N N 120.371 0.050 . 832 90 90 GLN H H 8.286 0.013 . 833 90 90 GLN HA H 5.313 0.009 . 834 90 90 GLN HB2 H 1.695 0.000 . 835 90 90 GLN HB3 H 1.620 0.018 . 836 90 90 GLN HG2 H 2.159 0.015 . 837 90 90 GLN HG3 H 2.146 0.013 . 838 90 90 GLN CA C 54.194 0.163 . 839 90 90 GLN CB C 32.780 0.123 . 840 90 90 GLN CG C 36.151 0.102 . 841 90 90 GLN N N 122.913 0.050 . 842 91 91 TYR H H 8.086 0.011 . 843 91 91 TYR HA H 5.394 0.011 . 844 91 91 TYR HB2 H 3.276 0.020 . 845 91 91 TYR HB3 H 2.691 0.018 . 846 91 91 TYR C C 175.762 0.000 . 847 91 91 TYR CA C 56.672 0.052 . 848 91 91 TYR CB C 41.701 0.137 . 849 91 91 TYR N N 117.779 0.072 . 850 92 92 ASN H H 8.529 0.007 . 851 92 92 ASN HA H 4.558 0.009 . 852 92 92 ASN HB2 H 3.006 0.010 . 853 92 92 ASN HB3 H 3.007 0.009 . 854 92 92 ASN C C 172.369 0.206 . 855 92 92 ASN CA C 55.522 0.133 . 856 92 92 ASN CB C 37.732 0.070 . 857 92 92 ASN N N 113.182 0.085 . 858 93 93 LEU H H 7.846 0.012 . 859 93 93 LEU HA H 5.455 0.006 . 860 93 93 LEU HB2 H 1.385 0.007 . 861 93 93 LEU HB3 H 1.384 0.007 . 862 93 93 LEU HG H 1.512 0.014 . 863 93 93 LEU HD1 H 0.645 0.016 . 864 93 93 LEU HD2 H 0.643 0.016 . 865 93 93 LEU C C 177.709 0.058 . 866 93 93 LEU CA C 54.341 0.171 . 867 93 93 LEU CB C 47.006 0.092 . 868 93 93 LEU CG C 27.339 0.215 . 869 93 93 LEU CD1 C 26.524 0.063 . 870 93 93 LEU CD2 C 26.503 0.052 . 871 93 93 LEU N N 117.359 0.173 . 872 94 94 LEU H H 9.155 0.013 . 873 94 94 LEU HA H 5.014 0.009 . 874 94 94 LEU HB2 H 1.746 0.006 . 875 94 94 LEU HB3 H 1.750 0.006 . 876 94 94 LEU HG H 1.097 0.022 . 877 94 94 LEU HD1 H 0.715 0.007 . 878 94 94 LEU HD2 H 0.715 0.007 . 879 94 94 LEU C C 175.771 0.049 . 880 94 94 LEU CA C 53.889 0.124 . 881 94 94 LEU CB C 44.784 0.103 . 882 94 94 LEU CG C 28.257 0.039 . 883 94 94 LEU CD1 C 23.768 0.067 . 884 94 94 LEU CD2 C 23.793 0.063 . 885 94 94 LEU N N 123.298 0.050 . 886 95 95 ILE H H 8.920 0.010 . 887 95 95 ILE HA H 5.166 0.017 . 888 95 95 ILE HB H 1.613 0.014 . 889 95 95 ILE HG12 H 0.777 0.006 . 890 95 95 ILE HG13 H 0.938 0.012 . 891 95 95 ILE HG2 H 0.650 0.009 . 892 95 95 ILE HD1 H -0.053 0.010 . 893 95 95 ILE C C 175.885 0.023 . 894 95 95 ILE CA C 59.795 0.076 . 895 95 95 ILE CB C 39.820 0.106 . 896 95 95 ILE CG1 C 27.330 0.152 . 897 95 95 ILE CG2 C 16.805 0.090 . 898 95 95 ILE CD1 C 12.171 0.071 . 899 95 95 ILE N N 121.585 0.098 . 900 96 96 GLY H H 9.223 0.008 . 901 96 96 GLY HA2 H 4.237 0.016 . 902 96 96 GLY HA3 H 3.767 0.009 . 903 96 96 GLY C C 171.937 0.003 . 904 96 96 GLY CA C 44.865 0.171 . 905 96 96 GLY N N 115.891 0.039 . 906 97 97 GLU H H 8.197 0.006 . 907 97 97 GLU HA H 4.831 0.003 . 908 97 97 GLU HB2 H 1.995 0.005 . 909 97 97 GLU HB3 H 1.995 0.005 . 910 97 97 GLU HG2 H 1.990 0.006 . 911 97 97 GLU HG3 H 1.994 0.009 . 912 97 97 GLU C C 175.567 0.016 . 913 97 97 GLU CA C 55.736 0.060 . 914 97 97 GLU CB C 31.009 0.086 . 915 97 97 GLU CG C 36.751 0.052 . 916 97 97 GLU N N 119.340 0.020 . 917 98 98 GLY H H 7.767 0.010 . 918 98 98 GLY HA2 H 4.351 0.003 . 919 98 98 GLY HA3 H 3.959 0.011 . 920 98 98 GLY CA C 45.089 0.037 . 921 98 98 GLY N N 113.912 0.132 . 922 99 99 PRO HA H 4.347 0.014 . 923 99 99 PRO HB2 H 1.794 0.011 . 924 99 99 PRO HB3 H 1.790 0.008 . 925 99 99 PRO HG2 H 1.854 0.015 . 926 99 99 PRO HG3 H 1.851 0.015 . 927 99 99 PRO HD2 H 3.630 0.005 . 928 99 99 PRO HD3 H 3.629 0.005 . 929 99 99 PRO CA C 62.396 0.122 . 930 99 99 PRO CB C 32.558 0.164 . 931 99 99 PRO CG C 27.264 0.150 . 932 99 99 PRO CD C 49.856 0.039 . 933 100 100 CYS H H 8.219 0.008 . 934 100 100 CYS HA H 4.567 0.024 . 935 100 100 CYS HB2 H 2.769 0.025 . 936 100 100 CYS HB3 H 2.688 0.005 . 937 100 100 CYS C C 172.077 0.013 . 938 100 100 CYS CA C 60.097 0.115 . 939 100 100 CYS CB C 28.063 0.065 . 940 100 100 CYS N N 122.972 0.127 . 941 101 101 VAL H H 8.662 0.008 . 942 101 101 VAL HA H 4.888 0.010 . 943 101 101 VAL HB H 2.393 0.005 . 944 101 101 VAL HG1 H 0.973 0.008 . 945 101 101 VAL HG2 H 0.786 0.006 . 946 101 101 VAL CA C 58.947 0.049 . 947 101 101 VAL CB C 32.322 0.261 . 948 101 101 VAL CG1 C 21.843 0.036 . 949 101 101 VAL CG2 C 18.833 0.036 . 950 101 101 VAL N N 123.973 0.092 . 951 103 103 GLY HA2 H 4.035 0.000 . 952 103 103 GLY HA3 H 3.999 0.000 . 953 103 103 GLY C C 175.333 0.000 . 954 103 103 GLY CA C 45.683 0.124 . 955 104 104 ASP H H 8.217 0.007 . 956 104 104 ASP HA H 4.836 0.005 . 957 104 104 ASP HB2 H 3.139 0.010 . 958 104 104 ASP HB3 H 3.138 0.010 . 959 104 104 ASP C C 176.601 0.000 . 960 104 104 ASP CA C 54.700 0.083 . 961 104 104 ASP CB C 41.322 0.083 . 962 104 104 ASP N N 121.740 0.035 . 963 105 105 ALA H H 7.672 0.010 . 964 105 105 ALA HA H 3.707 0.010 . 965 105 105 ALA HB H 1.468 0.006 . 966 105 105 ALA C C 175.218 0.000 . 967 105 105 ALA CA C 54.002 0.040 . 968 105 105 ALA CB C 18.021 0.054 . 969 105 105 ALA N N 121.750 0.044 . 970 106 106 GLY H H 8.781 0.008 . 971 106 106 GLY HA2 H 4.530 0.015 . 972 106 106 GLY HA3 H 3.861 0.012 . 973 106 106 GLY C C 174.112 0.000 . 974 106 106 GLY CA C 45.354 0.093 . 975 106 106 GLY N N 110.675 0.044 . 976 107 107 GLY H H 7.727 0.010 . 977 107 107 GLY HA2 H 4.193 0.019 . 978 107 107 GLY HA3 H 4.051 0.074 . 979 107 107 GLY C C 173.970 0.000 . 980 107 107 GLY CA C 46.405 0.096 . 981 107 107 GLY N N 104.052 0.085 . 982 108 108 LYS H H 8.553 0.010 . 983 108 108 LYS HA H 4.442 0.013 . 984 108 108 LYS HB2 H 2.078 0.010 . 985 108 108 LYS HB3 H 2.081 0.009 . 986 108 108 LYS HG2 H 1.366 0.009 . 987 108 108 LYS HG3 H 1.364 0.007 . 988 108 108 LYS HD2 H 1.655 0.009 . 989 108 108 LYS HD3 H 1.649 0.009 . 990 108 108 LYS HE2 H 3.446 0.006 . 991 108 108 LYS HE3 H 3.160 0.012 . 992 108 108 LYS C C 175.056 0.007 . 993 108 108 LYS CA C 58.497 0.113 . 994 108 108 LYS CB C 36.053 0.088 . 995 108 108 LYS CG C 26.108 0.089 . 996 108 108 LYS CD C 30.723 0.145 . 997 108 108 LYS CE C 42.314 0.045 . 998 108 108 LYS N N 122.212 0.079 . 999 109 109 LEU H H 8.065 0.012 . 1000 109 109 LEU HA H 4.881 0.017 . 1001 109 109 LEU HB2 H 0.810 0.007 . 1002 109 109 LEU HB3 H 0.580 0.018 . 1003 109 109 LEU HG H -0.337 0.009 . 1004 109 109 LEU HD1 H -0.010 0.011 . 1005 109 109 LEU HD2 H -0.004 0.011 . 1006 109 109 LEU C C 175.017 0.014 . 1007 109 109 LEU CA C 53.372 0.072 . 1008 109 109 LEU CB C 43.275 0.097 . 1009 109 109 LEU CG C 25.916 0.101 . 1010 109 109 LEU CD1 C 22.584 0.043 . 1011 109 109 LEU CD2 C 22.559 0.004 . 1012 109 109 LEU N N 119.300 0.125 . 1013 110 110 LEU H H 9.450 0.011 . 1014 110 110 LEU HA H 5.498 0.009 . 1015 110 110 LEU HB2 H 1.534 0.006 . 1016 110 110 LEU HB3 H 1.532 0.008 . 1017 110 110 LEU HG H 1.238 0.003 . 1018 110 110 LEU HD1 H 1.095 0.017 . 1019 110 110 LEU HD2 H 1.118 0.038 . 1020 110 110 LEU C C 176.125 0.114 . 1021 110 110 LEU CA C 55.318 0.076 . 1022 110 110 LEU CB C 44.799 0.048 . 1023 110 110 LEU CG C 29.264 0.058 . 1024 110 110 LEU CD1 C 28.242 0.011 . 1025 110 110 LEU CD2 C 28.231 0.014 . 1026 110 110 LEU N N 126.757 0.069 . 1027 111 111 CYS H H 8.575 0.008 . 1028 111 111 CYS HA H 5.254 0.008 . 1029 111 111 CYS HB2 H 2.783 0.009 . 1030 111 111 CYS HB3 H 3.724 0.022 . 1031 111 111 CYS C C 177.063 0.001 . 1032 111 111 CYS CA C 57.201 0.108 . 1033 111 111 CYS CB C 32.532 0.159 . 1034 111 111 CYS N N 118.897 0.041 . 1035 112 112 ARG H H 8.350 0.007 . 1036 112 112 ARG HA H 3.918 0.015 . 1037 112 112 ARG HB2 H 1.223 0.172 . 1038 112 112 ARG HB3 H 1.482 0.176 . 1039 112 112 ARG HG2 H 1.372 0.010 . 1040 112 112 ARG HG3 H 1.372 0.010 . 1041 112 112 ARG HD2 H 3.141 0.006 . 1042 112 112 ARG HD3 H 3.141 0.006 . 1043 112 112 ARG C C 176.892 0.099 . 1044 112 112 ARG CA C 59.714 0.094 . 1045 112 112 ARG CB C 29.874 0.146 . 1046 112 112 ARG CG C 28.192 0.026 . 1047 112 112 ARG CD C 43.209 0.071 . 1048 112 112 ARG N N 116.382 0.043 . 1049 113 113 HIS H H 10.445 0.007 . 1050 113 113 HIS HA H 4.480 0.006 . 1051 113 113 HIS HB2 H 3.346 0.008 . 1052 113 113 HIS HB3 H 3.061 0.013 . 1053 113 113 HIS C C 175.439 0.057 . 1054 113 113 HIS CA C 58.739 0.049 . 1055 113 113 HIS CB C 31.050 0.084 . 1056 113 113 HIS N N 121.579 0.039 . 1057 114 114 GLY H H 7.689 0.005 . 1058 114 114 GLY HA2 H 3.964 0.274 . 1059 114 114 GLY HA3 H 3.954 0.236 . 1060 114 114 GLY C C 169.307 0.048 . 1061 114 114 GLY CA C 45.413 0.034 . 1062 114 114 GLY N N 108.273 0.033 . 1063 115 115 VAL H H 8.455 0.005 . 1064 115 115 VAL HA H 4.476 0.015 . 1065 115 115 VAL HB H 1.953 0.005 . 1066 115 115 VAL HG1 H 1.092 0.013 . 1067 115 115 VAL HG2 H 1.091 0.008 . 1068 115 115 VAL C C 173.881 0.013 . 1069 115 115 VAL CA C 62.513 0.056 . 1070 115 115 VAL CB C 32.113 0.024 . 1071 115 115 VAL CG1 C 22.350 0.120 . 1072 115 115 VAL CG2 C 22.167 0.181 . 1073 115 115 VAL N N 120.998 0.051 . 1074 116 116 ILE H H 8.460 0.008 . 1075 116 116 ILE HA H 4.603 0.013 . 1076 116 116 ILE HB H 1.804 0.007 . 1077 116 116 ILE HG12 H 0.773 0.011 . 1078 116 116 ILE HG13 H 0.724 0.021 . 1079 116 116 ILE HG2 H 0.939 0.006 . 1080 116 116 ILE HD1 H 0.414 0.010 . 1081 116 116 ILE C C 175.445 0.000 . 1082 116 116 ILE CA C 61.470 0.050 . 1083 116 116 ILE CB C 40.782 0.100 . 1084 116 116 ILE CG1 C 25.499 0.120 . 1085 116 116 ILE CG2 C 23.141 0.019 . 1086 116 116 ILE CD1 C 12.621 0.093 . 1087 116 116 ILE N N 114.566 0.050 . 1088 117 117 GLY H H 7.827 0.010 . 1089 117 117 GLY HA2 H 3.445 0.006 . 1090 117 117 GLY HA3 H 5.586 0.026 . 1091 117 117 GLY C C 171.664 0.034 . 1092 117 117 GLY CA C 46.303 0.053 . 1093 117 117 GLY N N 106.195 0.058 . 1094 118 118 ILE H H 7.571 0.009 . 1095 118 118 ILE HA H 5.611 0.016 . 1096 118 118 ILE HB H 1.661 0.011 . 1097 118 118 ILE HG12 H 1.609 0.007 . 1098 118 118 ILE HG13 H 1.009 0.011 . 1099 118 118 ILE HG2 H 0.942 0.007 . 1100 118 118 ILE HD1 H 0.798 0.008 . 1101 118 118 ILE C C 176.642 0.113 . 1102 118 118 ILE CA C 58.787 0.055 . 1103 118 118 ILE CB C 43.351 0.086 . 1104 118 118 ILE CG1 C 25.339 0.139 . 1105 118 118 ILE CG2 C 18.935 0.039 . 1106 118 118 ILE CD1 C 12.794 0.056 . 1107 118 118 ILE N N 109.501 0.076 . 1108 119 119 ILE H H 9.465 0.010 . 1109 119 119 ILE HA H 3.774 0.014 . 1110 119 119 ILE HB H 1.975 0.009 . 1111 119 119 ILE HG12 H 1.062 0.010 . 1112 119 119 ILE HG13 H 1.063 0.010 . 1113 119 119 ILE HG2 H 0.636 0.007 . 1114 119 119 ILE HD1 H 1.074 0.011 . 1115 119 119 ILE C C 177.447 0.059 . 1116 119 119 ILE CA C 64.399 0.069 . 1117 119 119 ILE CB C 39.393 0.143 . 1118 119 119 ILE CG1 C 29.459 0.091 . 1119 119 119 ILE CG2 C 17.430 0.056 . 1120 119 119 ILE CD1 C 14.114 0.070 . 1121 119 119 ILE N N 124.258 0.090 . 1122 120 120 THR H H 9.400 0.013 . 1123 120 120 THR HA H 4.670 0.002 . 1124 120 120 THR HB H 4.224 0.008 . 1125 120 120 THR HG2 H 0.672 0.019 . 1126 120 120 THR C C 171.416 0.025 . 1127 120 120 THR CA C 61.440 0.114 . 1128 120 120 THR CB C 70.455 0.162 . 1129 120 120 THR CG2 C 25.407 0.115 . 1130 120 120 THR N N 122.153 0.110 . 1131 121 121 ALA H H 7.885 0.007 . 1132 121 121 ALA HA H 4.583 0.015 . 1133 121 121 ALA HB H 1.395 0.010 . 1134 121 121 ALA C C 173.695 0.007 . 1135 121 121 ALA CA C 51.833 0.052 . 1136 121 121 ALA CB C 22.523 0.122 . 1137 121 121 ALA N N 124.014 0.063 . 1138 122 122 GLY H H 7.828 0.008 . 1139 122 122 GLY HA2 H 4.370 0.137 . 1140 122 122 GLY HA3 H 3.979 0.014 . 1141 122 122 GLY C C 172.124 0.027 . 1142 122 122 GLY CA C 45.917 0.040 . 1143 122 122 GLY N N 103.252 0.047 . 1144 123 123 GLY H H 8.285 0.006 . 1145 123 123 GLY HA2 H 4.454 0.016 . 1146 123 123 GLY HA3 H 4.130 0.016 . 1147 123 123 GLY C C 174.470 0.025 . 1148 123 123 GLY CA C 45.051 0.099 . 1149 123 123 GLY N N 107.688 0.048 . 1150 124 124 ASP H H 9.054 0.011 . 1151 124 124 ASP HA H 4.621 0.007 . 1152 124 124 ASP HB2 H 2.984 0.012 . 1153 124 124 ASP HB3 H 2.664 0.007 . 1154 124 124 ASP C C 176.061 0.013 . 1155 124 124 ASP CA C 55.465 0.082 . 1156 124 124 ASP CB C 40.111 0.144 . 1157 124 124 ASP N N 120.288 0.100 . 1158 125 125 GLY H H 8.567 0.007 . 1159 125 125 GLY HA2 H 4.102 0.005 . 1160 125 125 GLY HA3 H 3.485 0.004 . 1161 125 125 GLY C C 174.566 0.058 . 1162 125 125 GLY CA C 45.493 0.051 . 1163 125 125 GLY N N 105.482 0.052 . 1164 126 126 HIS H H 7.852 0.009 . 1165 126 126 HIS HA H 5.449 0.005 . 1166 126 126 HIS HB2 H 3.043 0.011 . 1167 126 126 HIS HB3 H 3.050 0.016 . 1168 126 126 HIS C C 172.058 0.006 . 1169 126 126 HIS CA C 54.653 0.103 . 1170 126 126 HIS CB C 31.709 0.106 . 1171 126 126 HIS N N 117.677 0.041 . 1172 127 127 VAL H H 8.857 0.007 . 1173 127 127 VAL HA H 4.230 0.010 . 1174 127 127 VAL HB H 1.323 0.010 . 1175 127 127 VAL HG1 H -0.021 0.007 . 1176 127 127 VAL HG2 H 0.254 0.008 . 1177 127 127 VAL C C 170.317 0.023 . 1178 127 127 VAL CA C 60.125 0.099 . 1179 127 127 VAL CB C 34.681 0.035 . 1180 127 127 VAL CG1 C 21.442 0.016 . 1181 127 127 VAL CG2 C 17.581 0.031 . 1182 127 127 VAL N N 121.145 0.076 . 1183 128 128 ALA H H 8.400 0.007 . 1184 128 128 ALA HA H 5.222 0.016 . 1185 128 128 ALA HB H 0.990 0.015 . 1186 128 128 ALA C C 175.506 0.024 . 1187 128 128 ALA CA C 49.199 0.039 . 1188 128 128 ALA CB C 21.731 0.056 . 1189 128 128 ALA N N 127.867 0.063 . 1190 129 129 PHE H H 9.689 0.007 . 1191 129 129 PHE HA H 5.301 0.009 . 1192 129 129 PHE HB2 H 2.711 0.021 . 1193 129 129 PHE HB3 H 2.562 0.012 . 1194 129 129 PHE C C 176.082 0.164 . 1195 129 129 PHE CA C 54.759 0.157 . 1196 129 129 PHE CB C 41.372 0.052 . 1197 129 129 PHE N N 121.202 0.039 . 1198 130 130 THR H H 8.848 0.005 . 1199 130 130 THR HA H 4.573 0.011 . 1200 130 130 THR HB H 4.055 0.013 . 1201 130 130 THR HG2 H 1.399 0.010 . 1202 130 130 THR C C 173.050 0.057 . 1203 130 130 THR CA C 63.487 0.029 . 1204 130 130 THR CB C 70.852 0.115 . 1205 130 130 THR CG2 C 22.894 0.161 . 1206 130 130 THR N N 121.809 0.056 . 1207 131 131 ASP H H 8.722 0.009 . 1208 131 131 ASP HA H 4.915 0.013 . 1209 131 131 ASP HB2 H 2.977 0.007 . 1210 131 131 ASP HB3 H 2.230 0.017 . 1211 131 131 ASP C C 175.616 0.024 . 1212 131 131 ASP CA C 52.924 0.183 . 1213 131 131 ASP CB C 41.513 0.118 . 1214 131 131 ASP N N 128.382 0.091 . 1215 132 132 LEU H H 8.788 0.007 . 1216 132 132 LEU HA H 4.325 0.010 . 1217 132 132 LEU HB2 H 1.614 0.004 . 1218 132 132 LEU HB3 H 1.595 0.014 . 1219 132 132 LEU HG H 1.610 0.005 . 1220 132 132 LEU HD1 H 0.872 0.012 . 1221 132 132 LEU HD2 H 0.789 0.014 . 1222 132 132 LEU C C 179.704 0.000 . 1223 132 132 LEU CA C 55.286 0.047 . 1224 132 132 LEU CB C 42.640 0.190 . 1225 132 132 LEU CG C 26.948 0.124 . 1226 132 132 LEU CD1 C 23.714 0.121 . 1227 132 132 LEU CD2 C 23.598 0.016 . 1228 132 132 LEU N N 123.250 0.065 . 1229 133 133 ARG H H 8.961 0.007 . 1230 133 133 ARG HA H 3.977 0.007 . 1231 133 133 ARG HB2 H 1.897 0.144 . 1232 133 133 ARG HB3 H 1.654 0.011 . 1233 133 133 ARG HD2 H 3.434 0.011 . 1234 133 133 ARG HD3 H 3.327 0.018 . 1235 133 133 ARG C C 177.476 0.000 . 1236 133 133 ARG CA C 61.799 0.121 . 1237 133 133 ARG CB C 27.601 0.063 . 1238 133 133 ARG CD C 43.740 0.035 . 1239 133 133 ARG N N 119.561 0.062 . 1240 134 134 PRO HA H 4.284 0.010 . 1241 134 134 PRO HB2 H 2.063 0.006 . 1242 134 134 PRO HB3 H 2.062 0.004 . 1243 134 134 PRO HG2 H 1.692 0.041 . 1244 134 134 PRO HG3 H 1.683 0.000 . 1245 134 134 PRO HD2 H 3.735 0.018 . 1246 134 134 PRO HD3 H 3.731 0.014 . 1247 134 134 PRO C C 175.695 0.000 . 1248 134 134 PRO CA C 64.508 0.043 . 1249 134 134 PRO CB C 31.008 0.042 . 1250 134 134 PRO CG C 27.573 0.012 . 1251 134 134 PRO CD C 50.331 0.035 . 1252 135 135 TYR H H 7.419 0.009 . 1253 135 135 TYR HA H 4.420 0.014 . 1254 135 135 TYR HB2 H 3.465 0.007 . 1255 135 135 TYR HB3 H 2.666 0.018 . 1256 135 135 TYR C C 175.146 0.049 . 1257 135 135 TYR CA C 57.322 0.079 . 1258 135 135 TYR CB C 39.549 0.060 . 1259 135 135 TYR N N 114.745 0.055 . 1260 136 136 ASN H H 7.245 0.003 . 1261 136 136 ASN HA H 4.622 0.007 . 1262 136 136 ASN HB2 H 2.785 0.066 . 1263 136 136 ASN HB3 H 2.868 0.077 . 1264 136 136 ASN C C 175.650 0.022 . 1265 136 136 ASN CA C 53.601 0.080 . 1266 136 136 ASN CB C 38.741 0.059 . 1267 136 136 ASN N N 119.088 0.025 . 1268 137 137 ILE H H 7.849 0.006 . 1269 137 137 ILE HA H 4.135 0.009 . 1270 137 137 ILE HB H 1.864 0.007 . 1271 137 137 ILE HG12 H 1.503 0.011 . 1272 137 137 ILE HG13 H 1.361 0.009 . 1273 137 137 ILE HG2 H 0.894 0.013 . 1274 137 137 ILE HD1 H 0.810 0.003 . 1275 137 137 ILE C C 175.636 0.000 . 1276 137 137 ILE CA C 61.215 0.049 . 1277 137 137 ILE CB C 38.380 0.122 . 1278 137 137 ILE CG1 C 27.112 0.098 . 1279 137 137 ILE CG2 C 17.489 0.072 . 1280 137 137 ILE CD1 C 12.880 0.083 . 1281 137 137 ILE N N 126.031 0.022 . 1282 138 138 LYS H H 8.171 0.005 . 1283 138 138 LYS HA H 4.368 0.006 . 1284 138 138 LYS HB2 H 1.844 0.018 . 1285 138 138 LYS HB3 H 1.717 0.005 . 1286 138 138 LYS HG2 H 1.401 0.010 . 1287 138 138 LYS HG3 H 1.395 0.011 . 1288 138 138 LYS HD2 H 1.696 0.004 . 1289 138 138 LYS HD3 H 1.687 0.010 . 1290 138 138 LYS HE2 H 2.542 0.011 . 1291 138 138 LYS HE3 H 2.542 0.011 . 1292 138 138 LYS C C 176.110 0.016 . 1293 138 138 LYS CA C 55.906 0.030 . 1294 138 138 LYS CB C 33.564 0.034 . 1295 138 138 LYS CG C 24.737 0.085 . 1296 138 138 LYS CD C 29.116 0.027 . 1297 138 138 LYS CE C 42.182 0.010 . 1298 138 138 LYS N N 125.271 0.060 . 1299 139 139 ALA H H 8.207 0.003 . 1300 139 139 ALA HA H 4.384 0.007 . 1301 139 139 ALA HB H 1.416 0.004 . 1302 139 139 ALA C C 177.788 0.010 . 1303 139 139 ALA CA C 52.522 0.023 . 1304 139 139 ALA CB C 19.531 0.059 . 1305 139 139 ALA N N 124.226 0.024 . 1306 140 140 THR H H 8.094 0.002 . 1307 140 140 THR HA H 4.390 0.007 . 1308 140 140 THR HB H 4.276 0.007 . 1309 140 140 THR HG2 H 1.229 0.004 . 1310 140 140 THR C C 174.522 0.005 . 1311 140 140 THR CA C 61.685 0.035 . 1312 140 140 THR CB C 69.961 0.050 . 1313 140 140 THR CG2 C 21.586 0.042 . 1314 140 140 THR N N 112.869 0.011 . 1315 141 141 SER H H 8.209 0.002 . 1316 141 141 SER HA H 4.500 0.012 . 1317 141 141 SER HB2 H 3.889 0.006 . 1318 141 141 SER HB3 H 3.889 0.006 . 1319 141 141 SER C C 173.503 0.005 . 1320 141 141 SER CA C 58.315 0.029 . 1321 141 141 SER CB C 64.039 0.076 . 1322 141 141 SER N N 118.138 0.027 . 1323 142 142 GLN H H 7.953 0.004 . 1324 142 142 GLN HA H 4.621 0.006 . 1325 142 142 GLN HB2 H 1.926 0.000 . 1326 142 142 GLN HB3 H 1.926 0.000 . 1327 142 142 GLN HG2 H 2.303 0.008 . 1328 142 142 GLN HG3 H 2.296 0.000 . 1329 142 142 GLN C C 180.413 0.000 . 1330 142 142 GLN CA C 57.520 0.062 . 1331 142 142 GLN CB C 30.524 0.008 . 1332 142 142 GLN CG C 34.335 0.005 . 1333 142 142 GLN N N 126.926 0.020 . stop_ save_