data_19080 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of an unlinked NS2B and NS3 protease complex of dengue virus 2 ; _BMRB_accession_number 19080 _BMRB_flat_file_name bmr19080.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 Kim 'Young Mee' . . 2 Gayen Shovanlal . . 3 Hwang Qiwei . . 4 Chen Angela . . 5 Kang Congbao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 597 "13C chemical shifts" 568 "15N chemical shifts" 195 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-04 original author . stop_ _Original_release_date 2013-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Analysis of a Novel Enzymatically Active Unlinked Dengue NS2B-NS3 Protease Complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23511634 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Young Mee' . . 2 Gayen Shovanlal . . 3 Kang Congbao . . 4 Joy Joma . . 5 Huang Qiwei . . 6 Chen 'Angela Shuyi' . . 7 Wee 'John Liang Kuan' . . 8 Ang 'Melgious Jin Yan' . . 9 Lim 'Huichang Annie' . . 10 Hung Alvin W. . 11 Li Rong . . 12 Noble Christian G. . 13 Lee 'Le Tian' . . 14 Yip Andy . . 15 Wang Qing-Yin . . 16 Chia 'Cheng San Brian' . . 17 Hill Jeffrey . . 18 Shi Pei-Yong . . 19 Keller Thomas H. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12891 _Page_last 12900 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NS2B-NS3pro _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS3pro $NS3pro NS2B $NS2B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Dengue NS2B-NS3 protease complex of DENV2' save_ ######################## # Monomeric polymers # ######################## save_NS3pro _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS3pro _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'viral protease of DENV2' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 186 _Mol_residue_sequence ; MGSSHHHHHHSQDPGKAELE DGAYRIKQKGILGYSQIGAG VYKEGTFHTMWHVTRGAVLM HKGKRIEPSWADVKKDLISY GGGWKLEGEWKEGEEVQVLA LEPGKNPRAVQTKPGLFKTN AGTIGAVSLDFSPGTSGSPI IDKKGKVVGLYGNGVVTRSG AYVSAIAQTEKSIEDNPEIE DDIFRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -12 MET 2 -11 GLY 3 -10 SER 4 -9 SER 5 -8 HIS 6 -7 HIS 7 -6 HIS 8 -5 HIS 9 -4 HIS 10 -3 HIS 11 -2 SER 12 -1 GLN 13 0 ASP 14 13 PRO 15 14 GLY 16 15 LYS 17 16 ALA 18 17 GLU 19 18 LEU 20 19 GLU 21 20 ASP 22 21 GLY 23 22 ALA 24 23 TYR 25 24 ARG 26 25 ILE 27 26 LYS 28 27 GLN 29 28 LYS 30 29 GLY 31 30 ILE 32 31 LEU 33 32 GLY 34 33 TYR 35 34 SER 36 35 GLN 37 36 ILE 38 37 GLY 39 38 ALA 40 39 GLY 41 40 VAL 42 41 TYR 43 42 LYS 44 43 GLU 45 44 GLY 46 45 THR 47 46 PHE 48 47 HIS 49 48 THR 50 49 MET 51 50 TRP 52 51 HIS 53 52 VAL 54 53 THR 55 54 ARG 56 55 GLY 57 56 ALA 58 57 VAL 59 58 LEU 60 59 MET 61 60 HIS 62 61 LYS 63 62 GLY 64 63 LYS 65 64 ARG 66 65 ILE 67 66 GLU 68 67 PRO 69 68 SER 70 69 TRP 71 70 ALA 72 71 ASP 73 72 VAL 74 73 LYS 75 74 LYS 76 75 ASP 77 76 LEU 78 77 ILE 79 78 SER 80 79 TYR 81 80 GLY 82 81 GLY 83 82 GLY 84 83 TRP 85 84 LYS 86 85 LEU 87 86 GLU 88 87 GLY 89 88 GLU 90 89 TRP 91 90 LYS 92 91 GLU 93 92 GLY 94 93 GLU 95 94 GLU 96 95 VAL 97 96 GLN 98 97 VAL 99 98 LEU 100 99 ALA 101 100 LEU 102 101 GLU 103 102 PRO 104 103 GLY 105 104 LYS 106 105 ASN 107 106 PRO 108 107 ARG 109 108 ALA 110 109 VAL 111 110 GLN 112 111 THR 113 112 LYS 114 113 PRO 115 114 GLY 116 115 LEU 117 116 PHE 118 117 LYS 119 118 THR 120 119 ASN 121 120 ALA 122 121 GLY 123 122 THR 124 123 ILE 125 124 GLY 126 125 ALA 127 126 VAL 128 127 SER 129 128 LEU 130 129 ASP 131 130 PHE 132 131 SER 133 132 PRO 134 133 GLY 135 134 THR 136 135 SER 137 136 GLY 138 137 SER 139 138 PRO 140 139 ILE 141 140 ILE 142 141 ASP 143 142 LYS 144 143 LYS 145 144 GLY 146 145 LYS 147 146 VAL 148 147 VAL 149 148 GLY 150 149 LEU 151 150 TYR 152 151 GLY 153 152 ASN 154 153 GLY 155 154 VAL 156 155 VAL 157 156 THR 158 157 ARG 159 158 SER 160 159 GLY 161 160 ALA 162 161 TYR 163 162 VAL 164 163 SER 165 164 ALA 166 165 ILE 167 166 ALA 168 167 GLN 169 168 THR 170 169 GLU 171 170 LYS 172 171 SER 173 172 ILE 174 173 GLU 175 174 ASP 176 175 ASN 177 176 PRO 178 177 GLU 179 178 ILE 180 179 GLU 181 180 ASP 182 181 ASP 183 182 ILE 184 183 PHE 185 184 ARG 186 185 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18266 entity 92.47 247 98.84 99.42 5.90e-117 BMRB 19305 entity_1 89.25 240 100.00 100.00 1.02e-112 BMRB 19306 entity_1 89.25 244 100.00 100.00 8.70e-113 PDB 2FOM "Dengue Virus Ns2bNS3 PROTEASE" 92.47 185 98.26 98.84 1.81e-116 PDB 2M9P "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" 89.25 240 100.00 100.00 1.02e-112 PDB 2M9Q "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" 89.25 240 100.00 100.00 1.02e-112 PDB 4M9F "Dengue Virus Ns2b-ns3 Protease A125c Variant At Ph 8.5" 92.47 247 97.67 98.26 1.25e-115 PDB 4M9I "A125c Ns2b-ns3 Protease From Dengue Virus At Ph 5.5" 92.47 247 97.67 98.26 1.25e-115 PDB 4M9K "Ns2b-ns3 Protease From Dengue Virus At Ph 5.5" 92.47 247 98.26 98.84 3.69e-116 PDB 4M9M "Ns2b-ns3 Protease From Dengue Virus At Ph 8.5" 92.47 247 98.26 98.84 3.69e-116 PDB 4M9T "Ns2b-ns3 Protease From Dengue Virus In The Presence Of Dtnb, A Covalent Allosteric Inhibitor" 92.47 247 97.67 98.26 1.25e-115 DBJ BAD42415 "polyprotein [Dengue virus 2]" 92.47 3391 97.09 98.26 1.43e-105 DBJ BAD42416 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 98.84 4.18e-106 DBJ BAD42417 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 98.84 3.68e-106 DBJ BAH86603 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 99.42 1.41e-106 DBJ BAH86604 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 99.42 1.41e-106 EMBL CAA40704 "non-structural protein 3, partial [Dengue virus 2]" 92.47 618 98.26 99.42 1.08e-112 EMBL CAD31751 "DEN2 polyprotein [Dengue virus 2]" 92.47 3391 99.42 100.00 1.36e-107 EMBL CAI92123 "polyprotein [Dengue virus 2]" 92.47 3391 98.84 99.42 6.09e-107 EMBL CAR65133 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 99.42 1.57e-106 EMBL CAR65134 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 99.42 1.41e-106 GB AAA42941 "viral polyprotein [Dengue virus 2]" 92.47 3391 100.00 100.00 6.92e-108 GB AAA42942 "polyprotein [Dengue virus 2]" 92.47 3391 97.67 99.42 1.40e-106 GB AAA42962 "polyprotein [Dengue virus 2]" 92.47 3388 98.26 99.42 7.04e-107 GB AAA66406 "nonstructural protein 1, partial [Dengue virus 2]" 92.47 886 98.84 99.42 1.88e-113 GB AAA73185 "nonstructural protein 5 [Dengue virus 2]" 92.47 3391 100.00 100.00 6.28e-108 PRF 1301272A "protein 1 [Dengue virus 2]" 92.47 885 98.84 99.42 1.85e-113 REF NP_056776 "flavivirus polyprotein [Dengue virus 2]" 92.47 3391 100.00 100.00 6.66e-108 REF NP_739587 "Nonstructural protein NS3 [Dengue virus 2]" 92.47 618 100.00 100.00 7.64e-114 SP P07564 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 92.47 3391 97.67 99.42 1.40e-106 SP P12823 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 92.47 3388 98.26 99.42 7.04e-107 SP P14337 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 92.47 3391 100.00 100.00 6.66e-108 SP P14340 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 92.47 3391 100.00 100.00 6.92e-108 SP P27914 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Envelope protein E; Contains: RecName: Full=Non-structural protein 1;" 92.47 1683 98.26 99.42 1.41e-107 stop_ save_ save_NS2B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS2B _Molecular_mass 5849.4 _Mol_thiol_state 'not present' loop_ _Biological_function 'NS2B cofactor region of NS2B-NS3pro complex' stop_ _Details . _Residue_count 54 _Mol_residue_sequence ; MSADLELERAADVKWEDQAE ISGSSPILSITISEDGSMSI KNEEEEQTLTILIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 48 SER 3 49 ALA 4 50 ASP 5 51 LEU 6 52 GLU 7 53 LEU 8 54 GLU 9 55 ARG 10 56 ALA 11 57 ALA 12 58 ASP 13 59 VAL 14 60 LYS 15 61 TRP 16 62 GLU 17 63 ASP 18 64 GLN 19 65 ALA 20 66 GLU 21 67 ILE 22 68 SER 23 69 GLY 24 70 SER 25 71 SER 26 72 PRO 27 73 ILE 28 74 LEU 29 75 SER 30 76 ILE 31 77 THR 32 78 ILE 33 79 SER 34 80 GLU 35 81 ASP 36 82 GLY 37 83 SER 38 84 MET 39 85 SER 40 86 ILE 41 87 LYS 42 88 ASN 43 89 GLU 44 90 GLU 45 91 GLU 46 92 GLU 47 93 GLN 48 94 THR 49 95 LEU 50 96 THR 51 97 ILE 52 98 LEU 53 99 ILE 54 100 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19305 entity_1 88.89 240 97.92 100.00 3.18e-21 BMRB 19306 entity_1 88.89 244 97.92 100.00 3.14e-21 PDB 2M9P "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" 88.89 240 97.92 100.00 3.18e-21 PDB 2M9Q "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" 88.89 240 97.92 100.00 3.18e-21 DBJ BAD36758 "polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.81e-23 DBJ BAD36759 "polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.81e-23 DBJ BAD36760 "polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.81e-23 DBJ BAJ05336 "polyprotein [Dengue virus 2]" 98.15 3391 98.11 98.11 7.57e-23 EMBL CAA28968 "unnamed protein product [Dengue virus 2]" 98.15 120 100.00 100.00 5.30e-26 EMBL CAD31751 "DEN2 polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.86e-23 EMBL CAR65133 "polyprotein [Dengue virus 2]" 98.15 3391 98.11 98.11 8.25e-23 EMBL CAR65135 "polyprotein [Dengue virus 2]" 98.15 3391 98.11 98.11 8.25e-23 EMBL CAR65136 "polyprotein [Dengue virus 2]" 98.15 3391 98.11 98.11 7.79e-23 GB AAA42941 "viral polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.93e-23 GB AAA42942 "polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.95e-23 GB AAA66406 "nonstructural protein 1, partial [Dengue virus 2]" 98.15 886 100.00 100.00 8.28e-24 GB AAA73185 "nonstructural protein 5 [Dengue virus 2]" 98.15 3391 100.00 100.00 2.01e-23 GB AAA73186 "nonstructural protein 5 [Dengue virus 2]" 98.15 3391 100.00 100.00 2.03e-23 PRF 1301272A "protein 1" 98.15 885 100.00 100.00 9.39e-24 REF NP_056776 "Polyprotein [Dengue virus 2]" 98.15 3391 100.00 100.00 1.88e-23 REF NP_739586 "Nonstructural protein NS2B [Dengue virus 2]" 98.15 130 100.00 100.00 5.00e-26 SP P07564 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 98.15 3391 100.00 100.00 1.95e-23 SP P14337 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 98.15 3391 100.00 100.00 1.86e-23 SP P14340 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 98.15 3391 100.00 100.00 1.93e-23 SP P29990 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 98.15 3391 100.00 100.00 2.01e-23 SP P29991 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 98.15 3391 100.00 100.00 2.03e-23 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $NS3pro 'Dengue virus' 12637 Viruses . Dengue virus 'Flavivirus Dengue virus 2, Taxonomy ID: 12637' $NS2B 'Dengue virus' 12637 Viruses . Dengue virus 'Flavivirus Dengue virus 2, Taxonomy ID: 12637' 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 _Details $NS2B 'recombinant technology' . Escherichia coli . pAYCDUET 'no tag' $NS3pro 'recombinant technology' . Escherichia coli . pETDUET N-Histag stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'HEPES 20 mM ; 2mM DTT;NS2B-NS3, [U-100% 13C; U-100% 15N], 0.43 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling HEPES 20 mM 'natural abundance' DTT 2 mM 'natural abundance' $NS3pro 0.43 mM '[U-100% 13C; U-100% 15N]' $NS2B 0.43 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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' 0.02 . M pH 7.3 . pH pressure 1 . atm temperature 298 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HNHA' 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 NS2B _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 48 2 SER H H 8.294 0.020 1 2 48 2 SER HA H 4.570 0.020 1 3 48 2 SER C C 174.145 0.400 1 4 48 2 SER CA C 57.697 0.400 1 5 48 2 SER CB C 63.822 0.400 1 6 48 2 SER N N 117.151 0.400 1 7 49 3 ALA H H 8.341 0.020 1 8 49 3 ALA HA H 4.334 0.020 1 9 49 3 ALA HB H 1.385 0.020 1 10 49 3 ALA C C 176.491 0.400 1 11 49 3 ALA CA C 51.436 0.400 1 12 49 3 ALA CB C 18.946 0.400 1 13 49 3 ALA N N 125.847 0.400 1 14 50 4 ASP H H 8.311 0.020 1 15 50 4 ASP C C 176.789 0.400 1 16 50 4 ASP CA C 54.314 0.400 1 17 50 4 ASP CB C 41.070 0.400 1 18 50 4 ASP N N 120.776 0.400 1 19 51 5 LEU H H 8.127 0.020 1 20 51 5 LEU CA C 55.041 0.400 1 21 51 5 LEU CB C 40.989 0.400 1 22 51 5 LEU N N 121.955 0.400 1 23 52 6 GLU H H 8.199 0.020 1 24 52 6 GLU C C 176.319 0.400 1 25 52 6 GLU CB C 28.906 0.400 1 26 52 6 GLU N N 120.993 0.400 1 27 53 7 LEU C C 177.475 0.400 1 28 53 7 LEU CA C 52.872 0.400 1 29 53 7 LEU CB C 43.711 0.400 1 30 54 8 GLU H H 8.583 0.020 1 31 54 8 GLU C C 174.454 0.400 1 32 54 8 GLU CA C 54.586 0.400 1 33 54 8 GLU CB C 33.853 0.400 1 34 54 8 GLU N N 120.447 0.400 1 35 55 9 ARG H H 9.530 0.020 1 36 55 9 ARG HA H 4.715 0.020 1 37 55 9 ARG C C 175.167 0.400 1 38 55 9 ARG CA C 58.618 0.400 1 39 55 9 ARG CB C 27.544 0.400 1 40 55 9 ARG N N 132.067 0.400 1 41 56 10 ALA H H 9.034 0.020 1 42 56 10 ALA HA H 4.722 0.020 1 43 56 10 ALA HB H 1.314 0.020 1 44 56 10 ALA C C 176.289 0.400 1 45 56 10 ALA CA C 51.717 0.400 1 46 56 10 ALA CB C 23.203 0.400 1 47 56 10 ALA N N 126.831 0.400 1 48 57 11 ALA H H 7.624 0.020 1 49 57 11 ALA HA H 4.673 0.020 1 50 57 11 ALA HB H 1.313 0.020 1 51 57 11 ALA C C 175.245 0.400 1 52 57 11 ALA CA C 51.515 0.400 1 53 57 11 ALA CB C 22.139 0.400 1 54 57 11 ALA N N 116.076 0.400 1 55 58 12 ASP H H 8.555 0.020 1 56 58 12 ASP HA H 4.636 0.020 1 57 58 12 ASP HB2 H 2.598 0.020 2 58 58 12 ASP HB3 H 2.380 0.020 2 59 58 12 ASP C C 175.327 0.400 1 60 58 12 ASP CA C 53.538 0.400 1 61 58 12 ASP CB C 40.904 0.400 1 62 58 12 ASP N N 119.763 0.400 1 63 59 13 VAL H H 8.869 0.020 1 64 59 13 VAL HA H 3.740 0.020 1 65 59 13 VAL HG1 H 0.848 0.020 2 66 59 13 VAL HG2 H 0.825 0.020 2 67 59 13 VAL C C 174.080 0.400 1 68 59 13 VAL CA C 62.662 0.400 1 69 59 13 VAL CB C 29.831 0.400 1 70 59 13 VAL N N 121.003 0.400 1 71 60 14 LYS H H 7.066 0.020 1 72 60 14 LYS HA H 4.216 0.020 1 73 60 14 LYS HB2 H 1.979 0.020 2 74 60 14 LYS HB3 H 1.979 0.020 2 75 60 14 LYS HG2 H 1.252 0.020 2 76 60 14 LYS HG3 H 1.252 0.020 2 77 60 14 LYS HD2 H 1.693 0.020 2 78 60 14 LYS HD3 H 1.693 0.020 2 79 60 14 LYS HE2 H 2.976 0.020 2 80 60 14 LYS HE3 H 2.976 0.020 2 81 60 14 LYS C C 172.734 0.400 1 82 60 14 LYS CA C 54.320 0.400 1 83 60 14 LYS CB C 33.448 0.400 1 84 60 14 LYS N N 124.220 0.400 1 85 61 15 TRP H H 8.813 0.020 1 86 61 15 TRP HA H 4.512 0.020 1 87 61 15 TRP HB2 H 2.969 0.020 2 88 61 15 TRP HB3 H 2.969 0.020 2 89 61 15 TRP HD1 H 7.389 0.020 1 90 61 15 TRP HE1 H 10.096 0.020 1 91 61 15 TRP HE3 H 7.170 0.020 1 92 61 15 TRP HH2 H 6.948 0.020 1 93 61 15 TRP C C 175.531 0.400 1 94 61 15 TRP CA C 56.902 0.400 1 95 61 15 TRP CB C 29.016 0.400 1 96 61 15 TRP N N 122.748 0.400 1 97 61 15 TRP NE1 N 129.771 0.400 1 98 62 16 GLU H H 9.206 0.020 1 99 62 16 GLU HA H 4.228 0.020 1 100 62 16 GLU HB2 H 2.129 0.020 2 101 62 16 GLU HB3 H 2.129 0.020 2 102 62 16 GLU C C 176.084 0.400 1 103 62 16 GLU CA C 54.158 0.400 1 104 62 16 GLU CB C 29.581 0.400 1 105 62 16 GLU N N 131.844 0.400 1 106 63 17 ASP H H 8.731 0.020 1 107 63 17 ASP HB2 H 2.699 0.020 2 108 63 17 ASP HB3 H 2.699 0.020 2 109 63 17 ASP C C 176.572 0.400 1 110 63 17 ASP CA C 56.249 0.400 1 111 63 17 ASP CB C 40.407 0.400 1 112 63 17 ASP N N 126.322 0.400 1 113 64 18 GLN H H 8.716 0.020 1 114 64 18 GLN HA H 4.422 0.020 1 115 64 18 GLN HB2 H 1.991 0.020 2 116 64 18 GLN HB3 H 1.991 0.020 2 117 64 18 GLN HG2 H 2.235 0.020 2 118 64 18 GLN HG3 H 2.235 0.020 2 119 64 18 GLN HE21 H 7.555 0.020 2 120 64 18 GLN HE22 H 6.811 0.020 2 121 64 18 GLN C C 174.488 0.400 1 122 64 18 GLN CA C 54.452 0.400 1 123 64 18 GLN CB C 27.074 0.400 1 124 64 18 GLN CG C 33.428 0.400 1 125 64 18 GLN N N 117.756 0.400 1 126 64 18 GLN NE2 N 112.630 0.400 1 127 65 19 ALA H H 7.368 0.020 1 128 65 19 ALA HA H 4.246 0.020 1 129 65 19 ALA HB H 1.018 0.020 1 130 65 19 ALA C C 177.157 0.400 1 131 65 19 ALA CA C 51.450 0.400 1 132 65 19 ALA CB C 19.812 0.400 1 133 65 19 ALA N N 123.209 0.400 1 134 66 20 GLU H H 8.044 0.020 1 135 66 20 GLU C C 176.221 0.400 1 136 66 20 GLU CA C 55.780 0.400 1 137 66 20 GLU CB C 29.775 0.400 1 138 66 20 GLU N N 120.946 0.400 1 139 67 21 ILE H H 8.281 0.020 1 140 67 21 ILE C C 174.097 0.400 1 141 67 21 ILE CA C 57.221 0.400 1 142 67 21 ILE CB C 38.203 0.400 1 143 67 21 ILE N N 123.849 0.400 1 144 68 22 SER H H 8.147 0.020 1 145 68 22 SER C C 175.126 0.400 1 146 68 22 SER CA C 58.220 0.400 1 147 68 22 SER CB C 63.472 0.400 1 148 68 22 SER N N 122.612 0.400 1 149 69 23 GLY H H 8.400 0.020 1 150 69 23 GLY C C 174.044 0.400 1 151 69 23 GLY CA C 44.785 0.400 1 152 69 23 GLY N N 110.942 0.400 1 153 70 24 SER H H 7.880 0.020 1 154 70 24 SER HA H 4.336 0.020 1 155 70 24 SER CA C 59.150 0.400 1 156 70 24 SER CB C 62.138 0.400 1 157 70 24 SER N N 115.497 0.400 1 158 71 25 SER H H 8.390 0.020 1 159 71 25 SER N N 113.180 0.400 1 160 72 26 PRO C C 176.555 0.400 1 161 72 26 PRO CA C 62.814 0.400 1 162 73 27 ILE H H 8.205 0.020 1 163 73 27 ILE HA H 4.132 0.020 1 164 73 27 ILE C C 175.924 0.400 1 165 73 27 ILE CA C 60.668 0.400 1 166 73 27 ILE CB C 37.423 0.400 1 167 73 27 ILE N N 121.077 0.400 1 168 74 28 LEU HB2 H 1.573 0.020 2 169 74 28 LEU HB3 H 1.573 0.020 2 170 74 28 LEU HD1 H 0.943 0.020 2 171 74 28 LEU HD2 H 0.943 0.020 2 172 74 28 LEU C C 175.483 0.400 1 173 74 28 LEU CA C 53.297 0.400 1 174 75 29 SER H H 8.891 0.020 1 175 75 29 SER HA H 4.932 0.020 1 176 75 29 SER HB2 H 3.853 0.020 2 177 75 29 SER HB3 H 3.853 0.020 2 178 75 29 SER CA C 57.541 0.400 1 179 75 29 SER CB C 63.321 0.400 1 180 75 29 SER N N 118.414 0.400 1 181 76 30 ILE C C 176.170 0.400 1 182 76 30 ILE CA C 60.492 0.400 1 183 76 30 ILE CB C 38.365 0.400 1 184 77 31 THR H H 8.330 0.020 1 185 77 31 THR CA C 61.422 0.400 1 186 77 31 THR CB C 69.294 0.400 1 187 77 31 THR N N 119.643 0.400 1 188 78 32 ILE C C 176.641 0.400 1 189 78 32 ILE CA C 60.909 0.400 1 190 79 33 SER H H 8.398 0.020 1 191 79 33 SER C C 174.307 0.400 1 192 79 33 SER CA C 58.230 0.400 1 193 79 33 SER CB C 63.529 0.400 1 194 79 33 SER N N 119.608 0.400 1 195 80 34 GLU H H 8.457 0.020 1 196 80 34 GLU HA H 4.357 0.020 1 197 80 34 GLU HB2 H 1.928 0.020 2 198 80 34 GLU HB3 H 1.928 0.020 2 199 80 34 GLU C C 175.268 0.400 1 200 80 34 GLU CA C 55.311 0.400 1 201 80 34 GLU CB C 28.765 0.400 1 202 80 34 GLU N N 121.690 0.400 1 203 81 35 ASP H H 8.331 0.020 1 204 81 35 ASP C C 176.169 0.400 1 205 81 35 ASP CA C 52.048 0.400 1 206 81 35 ASP CB C 40.637 0.400 1 207 81 35 ASP N N 122.901 0.400 1 208 82 36 GLY H H 8.013 0.020 1 209 82 36 GLY HA2 H 4.014 0.020 2 210 82 36 GLY HA3 H 3.687 0.020 2 211 82 36 GLY C C 174.449 0.400 1 212 82 36 GLY CA C 45.226 0.400 1 213 82 36 GLY N N 107.448 0.400 1 214 83 37 SER H H 8.077 0.020 1 215 83 37 SER HA H 4.348 0.020 1 216 83 37 SER HB2 H 3.937 0.020 2 217 83 37 SER HB3 H 3.937 0.020 2 218 83 37 SER C C 173.715 0.400 1 219 83 37 SER CA C 58.756 0.400 1 220 83 37 SER CB C 63.443 0.400 1 221 83 37 SER N N 116.514 0.400 1 222 84 38 MET H H 8.775 0.020 1 223 84 38 MET HA H 4.520 0.020 1 224 84 38 MET C C 175.088 0.400 1 225 84 38 MET CA C 54.485 0.400 1 226 84 38 MET CB C 35.179 0.400 1 227 84 38 MET N N 121.406 0.400 1 228 85 39 SER H H 8.359 0.020 1 229 85 39 SER HA H 5.160 0.020 1 230 85 39 SER C C 174.078 0.400 1 231 85 39 SER CA C 57.858 0.400 1 232 85 39 SER CB C 63.370 0.400 1 233 85 39 SER N N 113.994 0.400 1 234 86 40 ILE H H 8.167 0.020 1 235 86 40 ILE HA H 4.175 0.020 1 236 86 40 ILE C C 176.000 0.400 1 237 86 40 ILE CA C 60.561 0.400 1 238 86 40 ILE CB C 37.701 0.400 1 239 86 40 ILE N N 122.896 0.400 1 240 87 41 LYS H H 8.400 0.020 1 241 87 41 LYS HA H 4.363 0.020 1 242 87 41 LYS C C 175.843 0.400 1 243 87 41 LYS CA C 55.664 0.400 1 244 87 41 LYS CB C 32.193 0.400 1 245 87 41 LYS N N 126.018 0.400 1 246 88 42 ASN H H 8.383 0.020 1 247 88 42 ASN HA H 4.544 0.020 1 248 88 42 ASN HB2 H 2.770 0.020 2 249 88 42 ASN HB3 H 2.770 0.020 2 250 88 42 ASN HD21 H 7.624 0.020 2 251 88 42 ASN HD22 H 6.906 0.020 2 252 88 42 ASN C C 174.561 0.400 1 253 88 42 ASN CA C 53.148 0.400 1 254 88 42 ASN CB C 38.860 0.400 1 255 88 42 ASN N N 120.013 0.400 1 256 88 42 ASN ND2 N 112.924 0.400 1 257 89 43 GLU H H 8.654 0.020 1 258 89 43 GLU HA H 4.363 0.020 1 259 89 43 GLU HB2 H 1.957 0.020 2 260 89 43 GLU HB3 H 1.957 0.020 2 261 89 43 GLU HG2 H 2.207 0.020 2 262 89 43 GLU HG3 H 2.207 0.020 2 263 89 43 GLU C C 176.462 0.400 1 264 89 43 GLU CA C 56.292 0.400 1 265 89 43 GLU CB C 29.375 0.400 1 266 89 43 GLU N N 122.109 0.400 1 267 90 44 GLU H H 8.449 0.020 1 268 90 44 GLU HA H 4.247 0.020 1 269 90 44 GLU HB2 H 1.992 0.020 2 270 90 44 GLU HB3 H 1.992 0.020 2 271 90 44 GLU C C 176.635 0.400 1 272 90 44 GLU CA C 56.321 0.400 1 273 90 44 GLU CB C 29.306 0.400 1 274 90 44 GLU N N 122.124 0.400 1 275 91 45 GLU H H 8.349 0.020 1 276 91 45 GLU C C 176.464 0.400 1 277 91 45 GLU CA C 56.152 0.400 1 278 91 45 GLU CB C 29.400 0.400 1 279 91 45 GLU N N 121.339 0.400 1 280 92 46 GLU H H 8.434 0.020 1 281 92 46 GLU C C 176.635 0.400 1 282 92 46 GLU CA C 56.351 0.400 1 283 92 46 GLU CB C 29.183 0.400 1 284 92 46 GLU N N 120.977 0.400 1 285 93 47 GLN H H 8.469 0.020 1 286 93 47 GLN HA H 4.345 0.020 1 287 93 47 GLN HB2 H 1.999 0.020 2 288 93 47 GLN HB3 H 1.999 0.020 2 289 93 47 GLN HE21 H 7.534 0.020 2 290 93 47 GLN HE22 H 6.849 0.020 2 291 93 47 GLN C C 176.149 0.400 1 292 93 47 GLN CA C 55.488 0.400 1 293 93 47 GLN CB C 28.601 0.400 1 294 93 47 GLN CG C 33.139 0.400 1 295 93 47 GLN N N 121.405 0.400 1 296 93 47 GLN NE2 N 112.418 0.400 1 297 94 48 THR H H 8.229 0.020 1 298 94 48 THR HB H 4.370 0.020 1 299 94 48 THR HG2 H 1.188 0.020 1 300 94 48 THR C C 174.403 0.400 1 301 94 48 THR CA C 61.807 0.400 1 302 94 48 THR CB C 69.144 0.400 1 303 94 48 THR N N 115.805 0.400 1 304 95 49 LEU H H 8.281 0.020 1 305 95 49 LEU HA H 4.391 0.020 1 306 95 49 LEU HB2 H 1.612 0.020 2 307 95 49 LEU HB3 H 1.612 0.020 2 308 95 49 LEU HD1 H 0.874 0.020 2 309 95 49 LEU HD2 H 0.874 0.020 2 310 95 49 LEU C C 177.300 0.400 1 311 95 49 LEU CA C 54.854 0.400 1 312 95 49 LEU CB C 41.219 0.400 1 313 95 49 LEU N N 124.541 0.400 1 314 96 50 THR H H 8.160 0.020 1 315 96 50 THR HA H 4.279 0.020 1 316 96 50 THR HB H 4.209 0.020 1 317 96 50 THR HG2 H 1.174 0.020 1 318 96 50 THR C C 174.093 0.400 1 319 96 50 THR CA C 61.713 0.400 1 320 96 50 THR CB C 69.087 0.400 1 321 96 50 THR N N 116.280 0.400 1 322 97 51 ILE H H 8.097 0.020 1 323 97 51 ILE HA H 4.154 0.020 1 324 97 51 ILE HB H 1.819 0.020 1 325 97 51 ILE HG12 H 1.161 0.020 2 326 97 51 ILE HG13 H 1.161 0.020 2 327 97 51 ILE HG2 H 1.481 0.020 1 328 97 51 ILE HD1 H 0.861 0.020 1 329 97 51 ILE C C 175.575 0.400 1 330 97 51 ILE CA C 60.493 0.400 1 331 97 51 ILE CB C 37.747 0.400 1 332 97 51 ILE N N 123.762 0.400 1 333 98 52 LEU H H 8.267 0.020 1 334 98 52 LEU HA H 4.392 0.020 1 335 98 52 LEU HB2 H 1.515 0.020 2 336 98 52 LEU HB3 H 1.515 0.020 2 337 98 52 LEU HD1 H 0.866 0.020 2 338 98 52 LEU HD2 H 0.866 0.020 2 339 98 52 LEU C C 176.589 0.400 1 340 98 52 LEU CA C 54.445 0.400 1 341 98 52 LEU CB C 41.317 0.400 1 342 98 52 LEU N N 126.659 0.400 1 343 99 53 ILE H H 8.153 0.020 1 344 99 53 ILE HA H 4.148 0.020 1 345 99 53 ILE HB H 1.840 0.020 1 346 99 53 ILE HG2 H 1.164 0.020 1 347 99 53 ILE HD1 H 0.871 0.020 1 348 99 53 ILE C C 175.151 0.400 1 349 99 53 ILE CA C 60.556 0.400 1 350 99 53 ILE CB C 37.345 0.400 1 351 99 53 ILE N N 123.592 0.400 1 352 100 54 ARG H H 7.937 0.020 1 353 100 54 ARG HA H 4.191 0.020 1 354 100 54 ARG HB2 H 1.806 0.020 2 355 100 54 ARG HB3 H 1.806 0.020 2 356 100 54 ARG HG2 H 1.616 0.020 2 357 100 54 ARG HG3 H 1.616 0.020 2 358 100 54 ARG C C 180.757 0.400 1 359 100 54 ARG CA C 56.856 0.400 1 360 100 54 ARG CB C 30.607 0.400 1 361 100 54 ARG N N 130.573 0.400 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HNHA' 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 NS3pro _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 14 15 GLY H H 8.537 0.020 1 2 14 15 GLY HA2 H 3.911 0.020 2 3 14 15 GLY HA3 H 3.911 0.020 2 4 14 15 GLY C C 174.213 0.400 1 5 14 15 GLY CA C 44.839 0.400 1 6 14 15 GLY N N 108.046 0.400 1 7 15 16 LYS H H 7.880 0.020 1 8 15 16 LYS HA H 4.323 0.020 1 9 15 16 LYS HB2 H 1.692 0.020 2 10 15 16 LYS HB3 H 1.692 0.020 2 11 15 16 LYS HG2 H 1.422 0.020 2 12 15 16 LYS HG3 H 1.422 0.020 2 13 15 16 LYS HE2 H 3.012 0.020 2 14 15 16 LYS HE3 H 3.012 0.020 2 15 15 16 LYS C C 176.273 0.400 1 16 15 16 LYS CA C 55.596 0.400 1 17 15 16 LYS CB C 32.056 0.400 1 18 15 16 LYS N N 120.329 0.400 1 19 16 17 ALA H H 8.282 0.020 1 20 16 17 ALA HA H 4.300 0.020 1 21 16 17 ALA HB H 1.329 0.020 1 22 16 17 ALA C C 177.221 0.400 1 23 16 17 ALA CA C 52.312 0.400 1 24 16 17 ALA CB C 18.362 0.400 1 25 16 17 ALA N N 124.611 0.400 1 26 17 18 GLU H H 8.305 0.020 1 27 17 18 GLU HA H 4.250 0.020 1 28 17 18 GLU HB2 H 1.931 0.020 2 29 17 18 GLU HB3 H 1.931 0.020 2 30 17 18 GLU HG2 H 2.193 0.020 2 31 17 18 GLU HG3 H 2.193 0.020 2 32 17 18 GLU C C 175.881 0.400 1 33 17 18 GLU CA C 55.866 0.400 1 34 17 18 GLU CB C 29.112 0.400 1 35 17 18 GLU N N 119.662 0.400 1 36 18 19 LEU H H 7.598 0.020 1 37 18 19 LEU HA H 4.024 0.020 1 38 18 19 LEU C C 175.702 0.400 1 39 18 19 LEU CA C 54.260 0.400 1 40 18 19 LEU CB C 40.087 0.400 1 41 18 19 LEU N N 122.476 0.400 1 42 19 20 GLU H H 7.699 0.020 1 43 19 20 GLU HA H 4.001 0.020 1 44 19 20 GLU C C 177.377 0.400 1 45 19 20 GLU CA C 55.238 0.400 1 46 19 20 GLU CB C 30.401 0.400 1 47 19 20 GLU N N 119.202 0.400 1 48 20 21 ASP H H 8.870 0.020 1 49 20 21 ASP HA H 4.530 0.020 1 50 20 21 ASP HB2 H 2.764 0.020 2 51 20 21 ASP HB3 H 2.764 0.020 2 52 20 21 ASP C C 177.051 0.400 1 53 20 21 ASP CA C 55.371 0.400 1 54 20 21 ASP CB C 39.846 0.400 1 55 20 21 ASP N N 124.171 0.400 1 56 21 22 GLY H H 8.706 0.020 1 57 21 22 GLY HA2 H 4.611 0.020 2 58 21 22 GLY HA3 H 4.372 0.020 2 59 21 22 GLY C C 171.114 0.400 1 60 21 22 GLY CA C 44.768 0.400 1 61 21 22 GLY N N 107.480 0.400 1 62 22 23 ALA H H 9.345 0.020 1 63 22 23 ALA HB H 1.350 0.020 1 64 22 23 ALA C C 176.546 0.400 1 65 22 23 ALA CA C 50.328 0.400 1 66 22 23 ALA CB C 19.373 0.400 1 67 22 23 ALA N N 122.362 0.400 1 68 23 24 TYR H H 9.475 0.020 1 69 23 24 TYR HA H 5.517 0.020 1 70 23 24 TYR HB2 H 2.870 0.020 2 71 23 24 TYR HB3 H 2.672 0.020 2 72 23 24 TYR HE1 H 6.603 0.020 1 73 23 24 TYR HE2 H 6.603 0.020 1 74 23 24 TYR C C 174.695 0.400 1 75 23 24 TYR CA C 56.597 0.400 1 76 23 24 TYR N N 122.672 0.400 1 77 24 25 ARG H H 9.175 0.020 1 78 24 25 ARG HA H 5.018 0.020 1 79 24 25 ARG CA C 54.665 0.400 1 80 24 25 ARG N N 116.916 0.400 1 81 25 26 ILE HA H 3.861 0.020 1 82 25 26 ILE HD1 H 0.535 0.020 1 83 25 26 ILE C C 174.528 0.400 1 84 25 26 ILE CA C 55.704 0.400 1 85 25 26 ILE CB C 35.814 0.400 1 86 26 27 LYS H H 9.311 0.020 1 87 26 27 LYS HA H 4.539 0.020 1 88 26 27 LYS C C 176.274 0.400 1 89 26 27 LYS CA C 56.395 0.400 1 90 26 27 LYS CB C 27.419 0.400 1 91 26 27 LYS N N 125.567 0.400 1 92 27 28 GLN HB2 H 2.127 0.020 2 93 27 28 GLN HB3 H 2.127 0.020 2 94 27 28 GLN HE21 H 7.425 0.020 2 95 27 28 GLN HE22 H 6.767 0.020 2 96 27 28 GLN C C 175.291 0.400 1 97 27 28 GLN CA C 53.635 0.400 1 98 27 28 GLN NE2 N 111.287 0.400 1 99 28 29 LYS H H 9.206 0.020 1 100 28 29 LYS HA H 5.112 0.020 1 101 28 29 LYS C C 175.456 0.400 1 102 28 29 LYS CA C 56.920 0.400 1 103 28 29 LYS CB C 31.906 0.400 1 104 28 29 LYS N N 131.187 0.400 1 105 29 30 GLY H H 7.925 0.020 1 106 29 30 GLY HA2 H 3.802 0.020 2 107 29 30 GLY HA3 H 3.495 0.020 2 108 29 30 GLY C C 174.379 0.400 1 109 29 30 GLY CA C 43.534 0.400 1 110 29 30 GLY N N 115.756 0.400 1 111 30 31 ILE H H 8.424 0.020 1 112 30 31 ILE C C 177.362 0.400 1 113 30 31 ILE CA C 63.524 0.400 1 114 30 31 ILE CB C 37.286 0.400 1 115 30 31 ILE N N 120.787 0.400 1 116 31 32 LEU H H 8.334 0.020 1 117 31 32 LEU HA H 4.581 0.020 1 118 31 32 LEU HB2 H 1.613 0.020 2 119 31 32 LEU HB3 H 1.613 0.020 2 120 31 32 LEU C C 176.741 0.400 1 121 31 32 LEU CA C 54.053 0.400 1 122 31 32 LEU CB C 40.638 0.400 1 123 31 32 LEU N N 118.860 0.400 1 124 32 33 GLY H H 7.426 0.020 1 125 32 33 GLY HA2 H 3.800 0.020 2 126 32 33 GLY HA3 H 3.800 0.020 2 127 32 33 GLY C C 173.329 0.400 1 128 32 33 GLY CA C 43.887 0.400 1 129 32 33 GLY N N 107.425 0.400 1 130 33 34 TYR H H 8.855 0.020 1 131 33 34 TYR HA H 4.815 0.020 1 132 33 34 TYR HE1 H 6.849 0.020 1 133 33 34 TYR HE2 H 6.849 0.020 1 134 33 34 TYR C C 176.685 0.400 1 135 33 34 TYR CA C 58.081 0.400 1 136 33 34 TYR CB C 40.179 0.400 1 137 33 34 TYR N N 120.356 0.400 1 138 34 35 SER H H 8.615 0.020 1 139 34 35 SER HA H 4.998 0.020 1 140 34 35 SER HB2 H 3.768 0.020 2 141 34 35 SER HB3 H 3.480 0.020 2 142 34 35 SER C C 173.365 0.400 1 143 34 35 SER CA C 56.737 0.400 1 144 34 35 SER CB C 65.163 0.400 1 145 34 35 SER N N 115.527 0.400 1 146 35 36 GLN C C 176.355 0.400 1 147 35 36 GLN CA C 56.051 0.400 1 148 35 36 GLN CB C 29.112 0.400 1 149 36 37 ILE H H 8.135 0.020 1 150 36 37 ILE HA H 4.303 0.020 1 151 36 37 ILE C C 175.284 0.400 1 152 36 37 ILE CA C 60.608 0.400 1 153 36 37 ILE CB C 37.717 0.400 1 154 36 37 ILE N N 121.929 0.400 1 155 37 38 GLY H H 7.773 0.020 1 156 37 38 GLY HA2 H 4.122 0.020 2 157 37 38 GLY HA3 H 4.122 0.020 2 158 37 38 GLY C C 170.320 0.400 1 159 37 38 GLY CA C 45.692 0.400 1 160 37 38 GLY N N 109.925 0.400 1 161 38 39 ALA H H 9.097 0.020 1 162 38 39 ALA HA H 4.075 0.020 1 163 38 39 ALA HB H 1.379 0.020 1 164 38 39 ALA C C 175.054 0.400 1 165 38 39 ALA CA C 50.457 0.400 1 166 38 39 ALA CB C 22.708 0.400 1 167 38 39 ALA N N 124.051 0.400 1 168 39 40 GLY H H 8.779 0.020 1 169 39 40 GLY C C 172.917 0.400 1 170 39 40 GLY CA C 46.290 0.400 1 171 39 40 GLY N N 104.299 0.400 1 172 40 41 VAL H H 8.380 0.020 1 173 40 41 VAL HA H 4.717 0.020 1 174 40 41 VAL HG2 H 0.871 0.020 2 175 40 41 VAL C C 174.915 0.400 1 176 40 41 VAL CA C 59.373 0.400 1 177 40 41 VAL N N 115.834 0.400 1 178 41 42 TYR H H 10.046 0.020 1 179 41 42 TYR HA H 5.343 0.020 1 180 41 42 TYR HE1 H 6.459 0.020 1 181 41 42 TYR HE2 H 6.459 0.020 1 182 41 42 TYR CA C 56.894 0.400 1 183 41 42 TYR N N 134.194 0.400 1 184 43 44 GLU C C 176.744 0.400 1 185 43 44 GLU CA C 56.160 0.400 1 186 44 45 GLY H H 8.271 0.020 1 187 44 45 GLY CA C 44.639 0.400 1 188 44 45 GLY N N 109.425 0.400 1 189 45 46 THR C C 172.023 0.400 1 190 45 46 THR CA C 60.389 0.400 1 191 46 47 PHE H H 9.025 0.020 1 192 46 47 PHE HB2 H 2.611 0.020 2 193 46 47 PHE HB3 H 2.611 0.020 2 194 46 47 PHE HE1 H 6.442 0.020 1 195 46 47 PHE HE2 H 6.442 0.020 1 196 46 47 PHE CA C 56.853 0.400 1 197 46 47 PHE CB C 39.494 0.400 1 198 46 47 PHE N N 126.253 0.400 1 199 47 48 HIS H H 7.973 0.020 1 200 47 48 HIS HB2 H 2.625 0.020 2 201 47 48 HIS HB3 H 2.625 0.020 2 202 47 48 HIS C C 173.389 0.400 1 203 47 48 HIS N N 126.942 0.400 1 204 48 49 THR H H 8.966 0.020 1 205 48 49 THR HA H 4.770 0.020 1 206 48 49 THR HG2 H 1.088 0.020 1 207 48 49 THR C C 172.195 0.400 1 208 48 49 THR CA C 59.954 0.400 1 209 48 49 THR N N 117.226 0.400 1 210 49 50 MET H H 8.686 0.020 1 211 49 50 MET C C 172.882 0.400 1 212 49 50 MET CA C 53.258 0.400 1 213 49 50 MET CB C 32.046 0.400 1 214 49 50 MET N N 116.906 0.400 1 215 50 51 TRP H H 7.521 0.020 1 216 50 51 TRP HA H 3.881 0.020 1 217 50 51 TRP HB2 H 2.574 0.020 2 218 50 51 TRP HB3 H 2.101 0.020 2 219 50 51 TRP C C 178.691 0.400 1 220 50 51 TRP CA C 56.984 0.400 1 221 50 51 TRP CB C 28.305 0.400 1 222 50 51 TRP N N 121.309 0.400 1 223 51 52 HIS H H 10.210 0.020 1 224 51 52 HIS HB2 H 3.483 0.020 2 225 51 52 HIS HB3 H 3.483 0.020 2 226 51 52 HIS C C 175.275 0.400 1 227 51 52 HIS CA C 58.742 0.400 1 228 51 52 HIS CB C 26.836 0.400 1 229 51 52 HIS N N 113.635 0.400 1 230 52 53 VAL H H 6.867 0.020 1 231 52 53 VAL HA H 3.604 0.020 1 232 52 53 VAL HB H 2.264 0.020 1 233 52 53 VAL C C 175.553 0.400 1 234 52 53 VAL CA C 64.326 0.400 1 235 52 53 VAL N N 117.983 0.400 1 236 53 54 THR H H 6.422 0.020 1 237 53 54 THR HA H 5.058 0.020 1 238 53 54 THR HG2 H 1.071 0.020 1 239 53 54 THR C C 175.623 0.400 1 240 53 54 THR CA C 60.455 0.400 1 241 53 54 THR CB C 69.255 0.400 1 242 53 54 THR N N 101.342 0.400 1 243 54 55 ARG H H 9.097 0.020 1 244 54 55 ARG HA H 4.194 0.020 1 245 54 55 ARG HG2 H 1.444 0.020 2 246 54 55 ARG HG3 H 1.444 0.020 2 247 54 55 ARG HD2 H 2.933 0.020 2 248 54 55 ARG HD3 H 2.933 0.020 2 249 54 55 ARG C C 175.670 0.400 1 250 54 55 ARG CA C 55.523 0.400 1 251 54 55 ARG N N 121.357 0.400 1 252 55 56 GLY H H 6.883 0.020 1 253 55 56 GLY HA2 H 4.094 0.020 2 254 55 56 GLY HA3 H 4.094 0.020 2 255 55 56 GLY C C 173.087 0.400 1 256 55 56 GLY CA C 44.484 0.400 1 257 55 56 GLY N N 101.317 0.400 1 258 56 57 ALA H H 7.375 0.020 1 259 56 57 ALA HB H 1.443 0.020 1 260 56 57 ALA C C 177.650 0.400 1 261 56 57 ALA CA C 51.577 0.400 1 262 56 57 ALA CB C 18.983 0.400 1 263 56 57 ALA N N 120.828 0.400 1 264 57 58 VAL H H 8.419 0.020 1 265 57 58 VAL C C 176.038 0.400 1 266 57 58 VAL CA C 60.262 0.400 1 267 57 58 VAL CB C 31.465 0.400 1 268 57 58 VAL N N 120.129 0.400 1 269 58 59 LEU H H 8.663 0.020 1 270 58 59 LEU HA H 4.999 0.020 1 271 58 59 LEU CA C 52.751 0.400 1 272 58 59 LEU CB C 43.442 0.400 1 273 58 59 LEU N N 126.375 0.400 1 274 59 60 MET H H 8.241 0.020 1 275 59 60 MET HA H 4.440 0.020 1 276 59 60 MET C C 175.818 0.400 1 277 59 60 MET CA C 52.508 0.400 1 278 59 60 MET CB C 33.300 0.400 1 279 59 60 MET N N 117.227 0.400 1 280 60 61 HIS H H 8.818 0.020 1 281 60 61 HIS HA H 5.447 0.020 1 282 60 61 HIS C C 174.475 0.400 1 283 60 61 HIS CA C 55.829 0.400 1 284 60 61 HIS CB C 30.766 0.400 1 285 60 61 HIS N N 120.039 0.400 1 286 61 62 LYS H H 9.460 0.020 1 287 61 62 LYS HA H 4.810 0.020 1 288 61 62 LYS C C 176.522 0.400 1 289 61 62 LYS CA C 56.485 0.400 1 290 61 62 LYS CB C 29.023 0.400 1 291 61 62 LYS N N 128.138 0.400 1 292 62 63 GLY H H 8.745 0.020 1 293 62 63 GLY HA2 H 3.556 0.020 2 294 62 63 GLY HA3 H 3.556 0.020 2 295 62 63 GLY C C 173.655 0.400 1 296 62 63 GLY CA C 44.726 0.400 1 297 62 63 GLY N N 104.241 0.400 1 298 63 64 LYS H H 7.884 0.020 1 299 63 64 LYS HA H 4.534 0.020 1 300 63 64 LYS C C 174.736 0.400 1 301 63 64 LYS CA C 54.391 0.400 1 302 63 64 LYS CB C 32.715 0.400 1 303 63 64 LYS N N 121.755 0.400 1 304 64 65 ARG H H 8.412 0.020 1 305 64 65 ARG C C 176.270 0.400 1 306 64 65 ARG CA C 55.726 0.400 1 307 64 65 ARG CB C 31.248 0.400 1 308 64 65 ARG N N 123.161 0.400 1 309 65 66 ILE H H 9.348 0.020 1 310 65 66 ILE HA H 4.863 0.020 1 311 65 66 ILE HD1 H 0.910 0.020 1 312 65 66 ILE C C 174.726 0.400 1 313 65 66 ILE CA C 60.549 0.400 1 314 65 66 ILE CB C 38.658 0.400 1 315 65 66 ILE N N 125.254 0.400 1 316 66 67 GLU H H 8.669 0.020 1 317 66 67 GLU C C 174.738 0.400 1 318 66 67 GLU CA C 53.961 0.400 1 319 66 67 GLU CB C 28.847 0.400 1 320 66 67 GLU N N 125.192 0.400 1 321 67 68 PRO C C 176.534 0.400 1 322 67 68 PRO CA C 62.893 0.400 1 323 67 68 PRO CB C 30.798 0.400 1 324 68 69 SER H H 9.342 0.020 1 325 68 69 SER C C 173.349 0.400 1 326 68 69 SER CA C 58.685 0.400 1 327 68 69 SER CB C 64.849 0.400 1 328 68 69 SER N N 116.482 0.400 1 329 69 70 TRP H H 7.871 0.020 1 330 69 70 TRP HA H 4.657 0.020 1 331 69 70 TRP HB2 H 3.570 0.020 2 332 69 70 TRP HB3 H 3.257 0.020 2 333 69 70 TRP HE1 H 10.024 0.020 1 334 69 70 TRP C C 172.361 0.400 1 335 69 70 TRP CA C 57.520 0.400 1 336 69 70 TRP CB C 29.825 0.400 1 337 69 70 TRP N N 123.606 0.400 1 338 69 70 TRP NE1 N 129.724 0.400 1 339 70 71 ALA H H 7.097 0.020 1 340 70 71 ALA HA H 4.194 0.020 1 341 70 71 ALA HB H 1.071 0.020 1 342 70 71 ALA C C 174.713 0.400 1 343 70 71 ALA CA C 51.304 0.400 1 344 70 71 ALA CB C 22.047 0.400 1 345 70 71 ALA N N 125.415 0.400 1 346 71 72 ASP H H 7.631 0.020 1 347 71 72 ASP HA H 4.194 0.020 1 348 71 72 ASP CA C 52.621 0.400 1 349 71 72 ASP CB C 42.472 0.400 1 350 71 72 ASP N N 117.568 0.400 1 351 72 73 VAL C C 178.395 0.400 1 352 72 73 VAL CA C 58.947 0.400 1 353 73 74 LYS H H 7.381 0.020 1 354 73 74 LYS HA H 4.115 0.020 1 355 73 74 LYS CA C 55.962 0.400 1 356 73 74 LYS CB C 32.892 0.400 1 357 73 74 LYS N N 116.460 0.400 1 358 74 75 LYS HB2 H 1.769 0.020 2 359 74 75 LYS HB3 H 1.769 0.020 2 360 74 75 LYS HG2 H 1.382 0.020 2 361 74 75 LYS HG3 H 1.382 0.020 2 362 74 75 LYS HE2 H 2.918 0.020 2 363 74 75 LYS HE3 H 2.918 0.020 2 364 74 75 LYS C C 175.569 0.400 1 365 74 75 LYS CA C 55.971 0.400 1 366 74 75 LYS CB C 32.932 0.400 1 367 75 76 ASP H H 7.974 0.020 1 368 75 76 ASP HA H 4.421 0.020 1 369 75 76 ASP C C 175.291 0.400 1 370 75 76 ASP CA C 54.448 0.400 1 371 75 76 ASP CB C 38.527 0.400 1 372 75 76 ASP N N 117.081 0.400 1 373 76 77 LEU H H 7.717 0.020 1 374 76 77 LEU HA H 4.410 0.020 1 375 76 77 LEU C C 177.774 0.400 1 376 76 77 LEU CA C 52.460 0.400 1 377 76 77 LEU CB C 39.802 0.400 1 378 76 77 LEU N N 116.803 0.400 1 379 77 78 ILE H H 8.027 0.020 1 380 77 78 ILE HA H 4.801 0.020 1 381 77 78 ILE C C 175.810 0.400 1 382 77 78 ILE CA C 57.733 0.400 1 383 77 78 ILE CB C 37.576 0.400 1 384 77 78 ILE N N 117.852 0.400 1 385 78 79 SER C C 171.320 0.400 1 386 79 80 TYR H H 9.972 0.020 1 387 79 80 TYR HA H 5.304 0.020 1 388 79 80 TYR HD1 H 6.592 0.020 1 389 79 80 TYR HD2 H 6.592 0.020 1 390 79 80 TYR HE1 H 6.875 0.020 1 391 79 80 TYR HE2 H 6.875 0.020 1 392 79 80 TYR C C 175.579 0.400 1 393 79 80 TYR CA C 56.736 0.400 1 394 79 80 TYR CB C 40.434 0.400 1 395 79 80 TYR N N 120.860 0.400 1 396 80 81 GLY H H 8.418 0.020 1 397 80 81 GLY HA2 H 3.867 0.020 2 398 80 81 GLY HA3 H 3.867 0.020 2 399 80 81 GLY C C 172.959 0.400 1 400 80 81 GLY CA C 45.346 0.400 1 401 80 81 GLY N N 112.492 0.400 1 402 81 82 GLY H H 7.440 0.020 1 403 81 82 GLY HA2 H 3.926 0.020 2 404 81 82 GLY HA3 H 3.602 0.020 2 405 81 82 GLY C C 172.490 0.400 1 406 81 82 GLY CA C 43.650 0.400 1 407 81 82 GLY N N 107.339 0.400 1 408 82 83 GLY H H 8.358 0.020 1 409 82 83 GLY HA2 H 3.944 0.020 2 410 82 83 GLY HA3 H 3.944 0.020 2 411 82 83 GLY C C 172.146 0.400 1 412 82 83 GLY CA C 43.385 0.400 1 413 82 83 GLY N N 105.602 0.400 1 414 83 84 TRP H H 7.928 0.020 1 415 83 84 TRP HE1 H 10.730 0.020 1 416 83 84 TRP CA C 55.920 0.400 1 417 83 84 TRP CB C 29.591 0.400 1 418 83 84 TRP N N 119.521 0.400 1 419 83 84 TRP NE1 N 131.585 0.400 1 420 84 85 LYS C C 176.649 0.400 1 421 84 85 LYS CA C 53.521 0.400 1 422 85 86 LEU H H 5.776 0.020 1 423 85 86 LEU HA H 4.015 0.020 1 424 85 86 LEU CA C 54.450 0.400 1 425 85 86 LEU CB C 38.079 0.400 1 426 85 86 LEU N N 117.722 0.400 1 427 86 87 GLU C C 177.653 0.400 1 428 86 87 GLU CA C 55.923 0.400 1 429 87 88 GLY H H 8.281 0.020 1 430 87 88 GLY C C 174.633 0.400 1 431 87 88 GLY CA C 44.785 0.400 1 432 87 88 GLY N N 114.097 0.400 1 433 89 90 TRP C C 179.021 0.400 1 434 89 90 TRP CA C 59.476 0.400 1 435 89 90 TRP CB C 28.976 0.400 1 436 90 91 LYS H H 11.315 0.020 1 437 90 91 LYS HA H 4.000 0.020 1 438 90 91 LYS HG2 H 1.652 0.020 2 439 90 91 LYS HG3 H 1.652 0.020 2 440 90 91 LYS C C 176.594 0.400 1 441 90 91 LYS CA C 53.691 0.400 1 442 90 91 LYS CB C 33.810 0.400 1 443 90 91 LYS N N 127.405 0.400 1 444 91 92 GLU HA H 4.493 0.020 1 445 91 92 GLU C C 176.547 0.400 1 446 91 92 GLU CA C 55.784 0.400 1 447 91 92 GLU CB C 30.739 0.400 1 448 92 93 GLY H H 7.880 0.020 1 449 92 93 GLY HA2 H 3.986 0.020 2 450 92 93 GLY HA3 H 3.243 0.020 2 451 92 93 GLY C C 172.274 0.400 1 452 92 93 GLY CA C 45.581 0.400 1 453 92 93 GLY N N 109.694 0.400 1 454 93 94 GLU H H 8.644 0.020 1 455 93 94 GLU C C 175.470 0.400 1 456 93 94 GLU CA C 54.815 0.400 1 457 93 94 GLU CB C 30.673 0.400 1 458 93 94 GLU N N 123.559 0.400 1 459 94 95 GLU H H 8.789 0.020 1 460 94 95 GLU HA H 4.518 0.020 1 461 94 95 GLU HB2 H 1.950 0.020 2 462 94 95 GLU HB3 H 1.950 0.020 2 463 94 95 GLU HG2 H 2.236 0.020 2 464 94 95 GLU HG3 H 2.236 0.020 2 465 94 95 GLU C C 175.543 0.400 1 466 94 95 GLU CA C 56.872 0.400 1 467 94 95 GLU CB C 30.837 0.400 1 468 94 95 GLU N N 120.689 0.400 1 469 95 96 VAL H H 8.798 0.020 1 470 95 96 VAL HG1 H 0.944 0.020 2 471 95 96 VAL HG2 H 0.480 0.020 2 472 95 96 VAL C C 174.885 0.400 1 473 95 96 VAL CA C 58.249 0.400 1 474 95 96 VAL CB C 34.999 0.400 1 475 95 96 VAL N N 109.745 0.400 1 476 96 97 GLN H H 9.123 0.020 1 477 96 97 GLN HA H 5.127 0.020 1 478 96 97 GLN C C 175.940 0.400 1 479 96 97 GLN CA C 53.209 0.400 1 480 96 97 GLN CB C 29.291 0.400 1 481 96 97 GLN N N 116.554 0.400 1 482 97 98 VAL H H 8.929 0.020 1 483 97 98 VAL HA H 5.127 0.020 1 484 97 98 VAL HB H 1.852 0.020 1 485 97 98 VAL HG1 H 0.857 0.020 2 486 97 98 VAL HG2 H 0.857 0.020 2 487 97 98 VAL C C 174.655 0.400 1 488 97 98 VAL CA C 60.730 0.400 1 489 97 98 VAL CB C 31.404 0.400 1 490 97 98 VAL N N 120.935 0.400 1 491 98 99 LEU H H 8.222 0.020 1 492 98 99 LEU HA H 4.388 0.020 1 493 98 99 LEU C C 173.040 0.400 1 494 98 99 LEU CA C 52.515 0.400 1 495 98 99 LEU CB C 38.735 0.400 1 496 98 99 LEU N N 131.224 0.400 1 497 99 100 ALA H H 7.945 0.020 1 498 99 100 ALA HA H 4.366 0.020 1 499 99 100 ALA HB H 1.368 0.020 1 500 99 100 ALA C C 177.961 0.400 1 501 99 100 ALA CA C 52.039 0.400 1 502 99 100 ALA CB C 17.274 0.400 1 503 99 100 ALA N N 123.953 0.400 1 504 100 101 LEU H H 7.798 0.020 1 505 100 101 LEU CA C 51.747 0.400 1 506 100 101 LEU CB C 38.526 0.400 1 507 100 101 LEU N N 128.512 0.400 1 508 102 103 PRO C C 177.865 0.400 1 509 102 103 PRO CA C 63.276 0.400 1 510 102 103 PRO CB C 30.761 0.400 1 511 103 104 GLY H H 8.837 0.020 1 512 103 104 GLY HA2 H 4.018 0.020 2 513 103 104 GLY HA3 H 4.018 0.020 2 514 103 104 GLY C C 173.280 0.400 1 515 103 104 GLY CA C 45.315 0.400 1 516 103 104 GLY N N 111.364 0.400 1 517 104 105 LYS H H 7.712 0.020 1 518 104 105 LYS HG2 H 1.429 0.020 2 519 104 105 LYS HG3 H 1.429 0.020 2 520 104 105 LYS C C 176.135 0.400 1 521 104 105 LYS CA C 53.252 0.400 1 522 104 105 LYS CB C 34.519 0.400 1 523 104 105 LYS N N 118.221 0.400 1 524 105 106 ASN H H 8.745 0.020 1 525 105 106 ASN HA H 4.756 0.020 1 526 105 106 ASN HB2 H 2.926 0.020 2 527 105 106 ASN HB3 H 2.634 0.020 2 528 105 106 ASN HD21 H 7.717 0.020 2 529 105 106 ASN HD22 H 6.969 0.020 2 530 105 106 ASN C C 173.694 0.400 1 531 105 106 ASN CA C 51.617 0.400 1 532 105 106 ASN CB C 35.880 0.400 1 533 105 106 ASN N N 120.268 0.400 1 534 105 106 ASN ND2 N 112.923 0.400 1 535 106 107 PRO HA H 4.509 0.020 1 536 106 107 PRO C C 174.758 0.400 1 537 106 107 PRO CA C 63.236 0.400 1 538 106 107 PRO CB C 30.691 0.400 1 539 107 108 ARG H H 7.981 0.020 1 540 107 108 ARG HA H 4.364 0.020 1 541 107 108 ARG HB2 H 1.766 0.020 2 542 107 108 ARG HB3 H 1.766 0.020 2 543 107 108 ARG C C 172.253 0.400 1 544 107 108 ARG CA C 54.685 0.400 1 545 107 108 ARG CB C 32.822 0.400 1 546 107 108 ARG N N 123.120 0.400 1 547 108 109 ALA H H 8.528 0.020 1 548 108 109 ALA HA H 4.561 0.020 1 549 108 109 ALA HB H 1.002 0.020 1 550 108 109 ALA C C 176.614 0.400 1 551 108 109 ALA CA C 50.180 0.400 1 552 108 109 ALA CB C 19.242 0.400 1 553 108 109 ALA N N 127.036 0.400 1 554 109 110 VAL H H 8.544 0.020 1 555 109 110 VAL HA H 5.056 0.020 1 556 109 110 VAL HB H 1.931 0.020 1 557 109 110 VAL HG2 H 0.923 0.020 2 558 109 110 VAL C C 173.897 0.400 1 559 109 110 VAL CA C 61.214 0.400 1 560 109 110 VAL CB C 33.564 0.400 1 561 109 110 VAL N N 122.243 0.400 1 562 110 111 GLN H H 9.338 0.020 1 563 110 111 GLN HA H 4.377 0.020 1 564 110 111 GLN HB2 H 1.925 0.020 2 565 110 111 GLN HB3 H 1.925 0.020 2 566 110 111 GLN HG2 H 2.238 0.020 2 567 110 111 GLN HG3 H 2.238 0.020 2 568 110 111 GLN C C 173.722 0.400 1 569 110 111 GLN CA C 54.042 0.400 1 570 110 111 GLN CB C 30.215 0.400 1 571 110 111 GLN N N 129.805 0.400 1 572 111 112 THR H H 9.137 0.020 1 573 111 112 THR HA H 5.106 0.020 1 574 111 112 THR C C 170.561 0.400 1 575 111 112 THR CA C 60.064 0.400 1 576 111 112 THR CB C 69.767 0.400 1 577 111 112 THR N N 117.964 0.400 1 578 112 113 LYS H H 7.972 0.020 1 579 112 113 LYS HA H 4.982 0.020 1 580 112 113 LYS CA C 52.581 0.400 1 581 112 113 LYS CB C 31.903 0.400 1 582 112 113 LYS N N 127.313 0.400 1 583 113 114 PRO C C 176.900 0.400 1 584 113 114 PRO CA C 63.077 0.400 1 585 113 114 PRO CB C 33.743 0.400 1 586 114 115 GLY H H 8.565 0.020 1 587 114 115 GLY HA2 H 3.988 0.020 2 588 114 115 GLY HA3 H 3.988 0.020 2 589 114 115 GLY C C 173.684 0.400 1 590 114 115 GLY CA C 44.747 0.400 1 591 114 115 GLY N N 110.340 0.400 1 592 116 117 PHE H H 9.459 0.020 1 593 116 117 PHE HA H 5.013 0.020 1 594 116 117 PHE HE1 H 7.029 0.020 1 595 116 117 PHE HE2 H 7.029 0.020 1 596 116 117 PHE C C 176.164 0.400 1 597 116 117 PHE CA C 54.473 0.400 1 598 116 117 PHE CB C 37.998 0.400 1 599 116 117 PHE N N 119.200 0.400 1 600 117 118 LYS H H 9.257 0.020 1 601 117 118 LYS HA H 3.999 0.020 1 602 117 118 LYS C C 176.362 0.400 1 603 117 118 LYS CA C 55.604 0.400 1 604 117 118 LYS CB C 30.814 0.400 1 605 117 118 LYS N N 121.959 0.400 1 606 118 119 THR H H 8.035 0.020 1 607 118 119 THR HA H 4.715 0.020 1 608 118 119 THR C C 173.998 0.400 1 609 118 119 THR CA C 59.340 0.400 1 610 118 119 THR CB C 71.587 0.400 1 611 118 119 THR N N 115.133 0.400 1 612 119 120 ASN H H 7.937 0.020 1 613 119 120 ASN C C 174.778 0.400 1 614 119 120 ASN CA C 52.192 0.400 1 615 119 120 ASN CB C 38.163 0.400 1 616 119 120 ASN N N 122.468 0.400 1 617 120 121 ALA H H 8.428 0.020 1 618 120 121 ALA HA H 4.252 0.020 1 619 120 121 ALA HB H 1.328 0.020 1 620 120 121 ALA C C 176.432 0.400 1 621 120 121 ALA CA C 51.072 0.400 1 622 120 121 ALA CB C 18.978 0.400 1 623 120 121 ALA N N 122.371 0.400 1 624 121 122 GLY H H 7.464 0.020 1 625 121 122 GLY HA2 H 4.570 0.020 2 626 121 122 GLY HA3 H 3.964 0.020 2 627 121 122 GLY C C 173.961 0.400 1 628 121 122 GLY CA C 44.012 0.400 1 629 121 122 GLY N N 107.806 0.400 1 630 122 123 THR H H 8.721 0.020 1 631 122 123 THR HA H 4.529 0.020 1 632 122 123 THR HG2 H 1.263 0.020 1 633 122 123 THR C C 174.579 0.400 1 634 122 123 THR CA C 61.054 0.400 1 635 122 123 THR CB C 70.160 0.400 1 636 122 123 THR N N 116.947 0.400 1 637 123 124 ILE H H 9.055 0.020 1 638 123 124 ILE HA H 5.469 0.020 1 639 123 124 ILE HD1 H 0.946 0.020 1 640 123 124 ILE C C 175.044 0.400 1 641 123 124 ILE CA C 59.397 0.400 1 642 123 124 ILE CB C 41.899 0.400 1 643 123 124 ILE N N 123.446 0.400 1 644 124 125 GLY H H 8.185 0.020 1 645 124 125 GLY HA2 H 4.797 0.020 2 646 124 125 GLY HA3 H 4.500 0.020 2 647 124 125 GLY C C 174.479 0.400 1 648 124 125 GLY CA C 45.587 0.400 1 649 124 125 GLY N N 112.610 0.400 1 650 125 126 ALA H H 8.087 0.020 1 651 125 126 ALA C C 177.796 0.400 1 652 125 126 ALA CA C 52.567 0.400 1 653 125 126 ALA CB C 18.296 0.400 1 654 125 126 ALA N N 123.153 0.400 1 655 127 128 SER C C 173.006 0.400 1 656 127 128 SER CA C 54.969 0.400 1 657 128 129 LEU H H 7.343 0.020 1 658 128 129 LEU HA H 4.462 0.020 1 659 128 129 LEU HD1 H 0.750 0.020 2 660 128 129 LEU HD2 H 0.750 0.020 2 661 128 129 LEU C C 175.038 0.400 1 662 128 129 LEU CA C 52.895 0.400 1 663 128 129 LEU CB C 45.960 0.400 1 664 128 129 LEU N N 120.687 0.400 1 665 129 130 ASP H H 8.365 0.020 1 666 129 130 ASP HB2 H 2.486 0.020 2 667 129 130 ASP HB3 H 2.486 0.020 2 668 129 130 ASP C C 173.850 0.400 1 669 129 130 ASP CA C 52.944 0.400 1 670 129 130 ASP CB C 41.532 0.400 1 671 129 130 ASP N N 123.485 0.400 1 672 130 131 PHE H H 7.594 0.020 1 673 130 131 PHE HA H 4.737 0.020 1 674 130 131 PHE HD1 H 6.732 0.020 1 675 130 131 PHE HD2 H 6.732 0.020 1 676 130 131 PHE HE1 H 7.006 0.020 1 677 130 131 PHE HE2 H 7.006 0.020 1 678 130 131 PHE C C 175.181 0.400 1 679 130 131 PHE CA C 55.462 0.400 1 680 130 131 PHE CB C 41.815 0.400 1 681 130 131 PHE N N 120.166 0.400 1 682 131 132 SER H H 9.348 0.020 1 683 131 132 SER HA H 4.837 0.020 1 684 131 132 SER HB2 H 3.932 0.020 2 685 131 132 SER HB3 H 3.932 0.020 2 686 131 132 SER CA C 57.499 0.400 1 687 131 132 SER CB C 62.526 0.400 1 688 131 132 SER N N 116.856 0.400 1 689 132 133 PRO C C 177.052 0.400 1 690 133 134 GLY H H 8.376 0.020 1 691 133 134 GLY HA2 H 3.627 0.020 2 692 133 134 GLY HA3 H 3.363 0.020 2 693 133 134 GLY C C 173.483 0.400 1 694 133 134 GLY CA C 45.415 0.400 1 695 133 134 GLY N N 109.387 0.400 1 696 134 135 THR H H 7.416 0.020 1 697 134 135 THR HA H 4.741 0.020 1 698 134 135 THR CA C 60.481 0.400 1 699 134 135 THR CB C 71.176 0.400 1 700 134 135 THR N N 116.800 0.400 1 701 136 137 GLY C C 173.299 0.400 1 702 136 137 GLY CA C 44.754 0.400 1 703 137 138 SER H H 7.492 0.020 1 704 137 138 SER CB C 64.210 0.400 1 705 137 138 SER N N 113.844 0.400 1 706 138 139 PRO C C 173.219 0.400 1 707 138 139 PRO CA C 62.467 0.400 1 708 138 139 PRO CB C 31.817 0.400 1 709 139 140 ILE H H 8.350 0.020 1 710 139 140 ILE C C 175.596 0.400 1 711 139 140 ILE CA C 60.041 0.400 1 712 139 140 ILE CB C 38.177 0.400 1 713 139 140 ILE N N 119.473 0.400 1 714 140 141 ILE H H 9.795 0.020 1 715 140 141 ILE HA H 4.974 0.020 1 716 140 141 ILE HD1 H 0.938 0.020 1 717 140 141 ILE C C 175.346 0.400 1 718 140 141 ILE CA C 59.695 0.400 1 719 140 141 ILE CB C 41.537 0.400 1 720 140 141 ILE N N 126.227 0.400 1 721 141 142 ASP H H 8.860 0.020 1 722 141 142 ASP HA H 5.232 0.020 1 723 141 142 ASP C C 178.111 0.400 1 724 141 142 ASP CA C 51.781 0.400 1 725 141 142 ASP CB C 41.991 0.400 1 726 141 142 ASP N N 122.590 0.400 1 727 142 143 LYS H H 8.017 0.020 1 728 142 143 LYS C C 178.120 0.400 1 729 142 143 LYS CA C 57.540 0.400 1 730 142 143 LYS CB C 30.710 0.400 1 731 142 143 LYS N N 115.534 0.400 1 732 143 144 LYS H H 7.796 0.020 1 733 143 144 LYS HA H 4.173 0.020 1 734 143 144 LYS C C 176.948 0.400 1 735 143 144 LYS CA C 54.913 0.400 1 736 143 144 LYS CB C 30.767 0.400 1 737 143 144 LYS N N 118.272 0.400 1 738 144 145 GLY H H 8.791 0.020 1 739 144 145 GLY HA2 H 4.218 0.020 2 740 144 145 GLY HA3 H 4.218 0.020 2 741 144 145 GLY C C 173.661 0.400 1 742 144 145 GLY CA C 45.074 0.400 1 743 144 145 GLY N N 109.684 0.400 1 744 145 146 LYS H H 8.510 0.020 1 745 145 146 LYS C C 175.649 0.400 1 746 145 146 LYS CA C 54.141 0.400 1 747 145 146 LYS CB C 31.482 0.400 1 748 145 146 LYS N N 120.189 0.400 1 749 146 147 VAL H H 8.725 0.020 1 750 146 147 VAL HA H 4.353 0.020 1 751 146 147 VAL HG2 H 0.920 0.020 2 752 146 147 VAL C C 176.564 0.400 1 753 146 147 VAL CA C 62.149 0.400 1 754 146 147 VAL CB C 29.716 0.400 1 755 146 147 VAL N N 121.207 0.400 1 756 147 148 VAL H H 8.938 0.020 1 757 147 148 VAL HA H 4.403 0.020 1 758 147 148 VAL HG1 H 1.022 0.020 2 759 147 148 VAL HG2 H 0.698 0.020 2 760 147 148 VAL C C 174.275 0.400 1 761 147 148 VAL CA C 59.892 0.400 1 762 147 148 VAL CB C 29.987 0.400 1 763 147 148 VAL N N 120.362 0.400 1 764 148 149 GLY H H 7.535 0.020 1 765 148 149 GLY HA2 H 4.135 0.020 2 766 148 149 GLY HA3 H 3.989 0.020 2 767 148 149 GLY C C 169.753 0.400 1 768 148 149 GLY CA C 44.490 0.400 1 769 148 149 GLY N N 104.658 0.400 1 770 149 150 LEU H H 9.261 0.020 1 771 149 150 LEU HA H 4.032 0.020 1 772 149 150 LEU CA C 52.776 0.400 1 773 149 150 LEU CB C 43.419 0.400 1 774 149 150 LEU N N 116.761 0.400 1 775 152 153 ASN HB2 H 2.604 0.020 2 776 152 153 ASN HB3 H 2.604 0.020 2 777 152 153 ASN HD21 H 7.715 0.020 2 778 152 153 ASN HD22 H 7.036 0.020 2 779 152 153 ASN C C 174.524 0.400 1 780 152 153 ASN CA C 54.002 0.400 1 781 152 153 ASN CB C 40.529 0.400 1 782 152 153 ASN ND2 N 113.246 0.400 1 783 153 154 GLY H H 8.367 0.020 1 784 153 154 GLY HA2 H 4.185 0.020 2 785 153 154 GLY HA3 H 3.927 0.020 2 786 153 154 GLY C C 174.609 0.400 1 787 153 154 GLY CA C 44.803 0.400 1 788 153 154 GLY N N 109.652 0.400 1 789 154 155 VAL H H 8.361 0.020 1 790 154 155 VAL N N 115.515 0.400 1 791 155 156 VAL C C 177.173 0.400 1 792 155 156 VAL CA C 60.457 0.400 1 793 155 156 VAL CB C 31.645 0.400 1 794 156 157 THR H H 8.791 0.020 1 795 156 157 THR HA H 4.837 0.020 1 796 156 157 THR CA C 60.640 0.400 1 797 156 157 THR CB C 70.327 0.400 1 798 156 157 THR N N 117.086 0.400 1 799 157 158 ARG C C 176.413 0.400 1 800 157 158 ARG CA C 55.784 0.400 1 801 158 159 SER H H 8.479 0.020 1 802 158 159 SER HA H 4.294 0.020 1 803 158 159 SER C C 174.848 0.400 1 804 158 159 SER CA C 57.984 0.400 1 805 158 159 SER CB C 63.464 0.400 1 806 158 159 SER N N 118.011 0.400 1 807 159 160 GLY H H 8.119 0.020 1 808 159 160 GLY HA2 H 3.462 0.020 2 809 159 160 GLY HA3 H 3.462 0.020 2 810 159 160 GLY C C 173.496 0.400 1 811 159 160 GLY CA C 44.430 0.400 1 812 159 160 GLY N N 110.810 0.400 1 813 160 161 ALA H H 7.230 0.020 1 814 160 161 ALA HA H 4.322 0.020 1 815 160 161 ALA HB H 1.184 0.020 1 816 160 161 ALA C C 175.723 0.400 1 817 160 161 ALA CA C 51.350 0.400 1 818 160 161 ALA CB C 18.015 0.400 1 819 160 161 ALA N N 123.787 0.400 1 820 161 162 TYR H H 8.506 0.020 1 821 161 162 TYR HA H 4.733 0.020 1 822 161 162 TYR HB2 H 2.929 0.020 2 823 161 162 TYR HB3 H 2.779 0.020 2 824 161 162 TYR HE1 H 7.040 0.020 1 825 161 162 TYR HE2 H 7.040 0.020 1 826 161 162 TYR C C 175.605 0.400 1 827 161 162 TYR CA C 57.350 0.400 1 828 161 162 TYR CB C 39.195 0.400 1 829 161 162 TYR N N 124.071 0.400 1 830 162 163 VAL H H 7.963 0.020 1 831 162 163 VAL HA H 4.159 0.020 1 832 162 163 VAL C C 175.446 0.400 1 833 162 163 VAL CA C 61.403 0.400 1 834 162 163 VAL CB C 32.046 0.400 1 835 162 163 VAL N N 123.609 0.400 1 836 164 165 ALA C C 179.186 0.400 1 837 165 166 ILE H H 7.784 0.020 1 838 165 166 ILE HA H 4.548 0.020 1 839 165 166 ILE HB H 1.693 0.020 1 840 165 166 ILE CA C 61.674 0.400 1 841 165 166 ILE N N 122.028 0.400 1 842 166 167 ALA C C 174.769 0.400 1 843 166 167 ALA CA C 52.892 0.400 1 844 166 167 ALA CB C 18.512 0.400 1 845 167 168 GLN H H 8.187 0.020 1 846 167 168 GLN C C 173.858 0.400 1 847 167 168 GLN CA C 52.966 0.400 1 848 167 168 GLN CB C 32.504 0.400 1 849 167 168 GLN N N 124.088 0.400 1 850 168 169 THR H H 8.085 0.020 1 851 168 169 THR C C 172.098 0.400 1 852 168 169 THR CA C 59.228 0.400 1 853 168 169 THR CB C 69.517 0.400 1 854 168 169 THR N N 118.295 0.400 1 855 169 170 GLU H H 7.795 0.020 1 856 169 170 GLU HA H 4.110 0.020 1 857 169 170 GLU HB2 H 1.931 0.020 2 858 169 170 GLU HB3 H 1.931 0.020 2 859 169 170 GLU HG2 H 2.259 0.020 2 860 169 170 GLU HG3 H 2.259 0.020 2 861 169 170 GLU C C 176.038 0.400 1 862 169 170 GLU CA C 56.233 0.400 1 863 169 170 GLU CB C 29.390 0.400 1 864 169 170 GLU N N 121.069 0.400 1 865 170 171 LYS H H 8.372 0.020 1 866 170 171 LYS HB2 H 1.679 0.020 2 867 170 171 LYS HB3 H 1.679 0.020 2 868 170 171 LYS C C 176.555 0.400 1 869 170 171 LYS CA C 56.241 0.400 1 870 170 171 LYS CB C 31.871 0.400 1 871 170 171 LYS N N 122.593 0.400 1 872 171 172 SER H H 8.736 0.020 1 873 171 172 SER HA H 4.034 0.020 1 874 171 172 SER HB2 H 3.750 0.020 2 875 171 172 SER HB3 H 3.750 0.020 2 876 171 172 SER C C 174.545 0.400 1 877 171 172 SER CA C 57.601 0.400 1 878 171 172 SER CB C 63.581 0.400 1 879 171 172 SER N N 119.748 0.400 1 880 172 173 ILE H H 8.337 0.020 1 881 172 173 ILE HA H 4.200 0.020 1 882 172 173 ILE HB H 1.887 0.020 1 883 172 173 ILE HG12 H 1.134 0.020 2 884 172 173 ILE HG13 H 1.134 0.020 2 885 172 173 ILE HG2 H 1.392 0.020 1 886 172 173 ILE HD1 H 0.869 0.020 1 887 172 173 ILE C C 176.195 0.400 1 888 172 173 ILE CA C 60.633 0.400 1 889 172 173 ILE CB C 37.772 0.400 1 890 172 173 ILE N N 123.086 0.400 1 891 173 174 GLU H H 8.350 0.020 1 892 173 174 GLU HA H 4.289 0.020 1 893 173 174 GLU C C 175.764 0.400 1 894 173 174 GLU CA C 55.856 0.400 1 895 173 174 GLU CB C 29.584 0.400 1 896 173 174 GLU N N 124.235 0.400 1 897 174 175 ASP H H 8.355 0.020 1 898 174 175 ASP HA H 4.555 0.020 1 899 174 175 ASP HB2 H 2.625 0.020 2 900 174 175 ASP C C 175.422 0.400 1 901 174 175 ASP CA C 53.962 0.400 1 902 174 175 ASP CB C 40.661 0.400 1 903 174 175 ASP N N 121.767 0.400 1 904 175 176 ASN H H 8.428 0.020 1 905 175 176 ASN HA H 4.979 0.020 1 906 175 176 ASN HD21 H 7.629 0.020 2 907 175 176 ASN HD22 H 6.948 0.020 2 908 175 176 ASN C C 173.029 0.400 1 909 175 176 ASN CA C 50.859 0.400 1 910 175 176 ASN CB C 38.562 0.400 1 911 175 176 ASN N N 119.524 0.400 1 912 175 176 ASN ND2 N 113.266 0.400 1 913 176 177 PRO HB2 H 2.221 0.020 2 914 176 177 PRO HB3 H 1.936 0.020 2 915 176 177 PRO HD2 H 3.707 0.020 2 916 176 177 PRO HD3 H 3.707 0.020 2 917 176 177 PRO C C 176.780 0.400 1 918 176 177 PRO CA C 62.846 0.400 1 919 176 177 PRO CB C 31.178 0.400 1 920 177 178 GLU H H 8.387 0.020 1 921 177 178 GLU HA H 4.297 0.020 1 922 177 178 GLU HB2 H 1.851 0.020 2 923 177 178 GLU HB3 H 1.851 0.020 2 924 177 178 GLU HG2 H 2.228 0.020 2 925 177 178 GLU HG3 H 2.228 0.020 2 926 177 178 GLU C C 176.459 0.400 1 927 177 178 GLU CA C 56.023 0.400 1 928 177 178 GLU CB C 29.107 0.400 1 929 177 178 GLU N N 120.347 0.400 1 930 178 179 ILE H H 8.067 0.020 1 931 178 179 ILE HA H 4.169 0.020 1 932 178 179 ILE HD1 H 0.882 0.020 1 933 178 179 ILE C C 176.121 0.400 1 934 178 179 ILE CA C 60.466 0.400 1 935 178 179 ILE CB C 37.945 0.400 1 936 178 179 ILE N N 121.514 0.400 1 937 179 180 GLU H H 8.445 0.020 1 938 179 180 GLU HA H 4.282 0.020 1 939 179 180 GLU HB2 H 1.956 0.020 2 940 179 180 GLU HB3 H 1.956 0.020 2 941 179 180 GLU HG2 H 2.224 0.020 2 942 179 180 GLU HG3 H 2.224 0.020 2 943 179 180 GLU C C 176.052 0.400 1 944 179 180 GLU CA C 56.063 0.400 1 945 179 180 GLU CB C 29.407 0.400 1 946 179 180 GLU N N 125.024 0.400 1 947 180 181 ASP H H 8.324 0.020 1 948 180 181 ASP HA H 4.561 0.020 1 949 180 181 ASP HB2 H 2.612 0.020 2 950 180 181 ASP HB3 H 2.612 0.020 2 951 180 181 ASP C C 175.975 0.400 1 952 180 181 ASP CA C 54.166 0.400 1 953 180 181 ASP CB C 40.848 0.400 1 954 180 181 ASP N N 121.485 0.400 1 955 181 182 ASP H H 8.292 0.020 1 956 181 182 ASP HA H 4.546 0.020 1 957 181 182 ASP HB2 H 2.625 0.020 2 958 181 182 ASP HB3 H 2.625 0.020 2 959 181 182 ASP C C 176.803 0.400 1 960 181 182 ASP CA C 54.146 0.400 1 961 181 182 ASP CB C 40.486 0.400 1 962 181 182 ASP N N 120.588 0.400 1 963 182 183 ILE H H 7.912 0.020 1 964 182 183 ILE HA H 3.996 0.020 1 965 182 183 ILE HB H 1.718 0.020 1 966 182 183 ILE HG2 H 1.116 0.020 1 967 182 183 ILE HD1 H 0.658 0.020 1 968 182 183 ILE C C 176.299 0.400 1 969 182 183 ILE CA C 61.749 0.400 1 970 182 183 ILE CB C 37.758 0.400 1 971 182 183 ILE N N 119.427 0.400 1 972 183 184 PHE H H 8.111 0.020 1 973 183 184 PHE HA H 4.611 0.020 1 974 183 184 PHE HB2 H 3.203 0.020 2 975 183 184 PHE HB3 H 2.993 0.020 2 976 183 184 PHE HE1 H 7.251 0.020 1 977 183 184 PHE HE2 H 7.251 0.020 1 978 183 184 PHE C C 175.580 0.400 1 979 183 184 PHE CA C 57.487 0.400 1 980 183 184 PHE CB C 38.297 0.400 1 981 183 184 PHE N N 121.329 0.400 1 982 184 185 ARG H H 7.828 0.020 1 983 184 185 ARG HA H 4.307 0.020 1 984 184 185 ARG HB2 H 1.711 0.020 2 985 184 185 ARG HB3 H 1.711 0.020 2 986 184 185 ARG C C 174.975 0.400 1 987 184 185 ARG CA C 55.621 0.400 1 988 184 185 ARG CB C 29.743 0.400 1 989 184 185 ARG N N 122.447 0.400 1 990 185 186 LYS H H 7.821 0.020 1 991 185 186 LYS HA H 4.123 0.020 1 992 185 186 LYS HB2 H 1.689 0.020 2 993 185 186 LYS HB3 H 1.689 0.020 2 994 185 186 LYS HE2 H 3.178 0.020 2 995 185 186 LYS HE3 H 3.178 0.020 2 996 185 186 LYS C C 181.291 0.400 1 997 185 186 LYS CA C 57.202 0.400 1 998 185 186 LYS CB C 32.629 0.400 1 999 185 186 LYS N N 127.741 0.400 1 stop_ save_