data_25943 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR solution structure of NLRP3 PYD ; _BMRB_accession_number 25943 _BMRB_flat_file_name bmr25943.str _Entry_type original _Submission_date 2016-01-07 _Accession_date 2016-01-07 _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 'de Alba' Eva . . 2 Oroz Javier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 518 "13C chemical shifts" 289 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-18 update BMRB 'update entry citation' 2016-07-25 original author 'original release' stop_ _Original_release_date 2016-07-25 save_ ############################# # Citation for this entry # ############################# save_NLRP3_PYD _Saveframe_category entry_citation _Citation_full . _Citation_title ; Asc pyrin domain self-associates and binds nlrp3 using Equivalent binding interfaces ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27432880 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oroz Javier . . 2 Barrera-Vilarmau Susana . . 3 Alfonso Carlos . . 4 Rivas German . . 5 'de Alba' Eva . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19487 _Page_last 19501 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NLRP3 PYD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10643.387 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MASTRCKLARYLEDLEDVDL KKFKMHLEDYPPQKGCIPLP RGQTEKADHVDLATLMIDFN GEEKAWAMAVWIFAAINRRD LYEKAKRDEPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 SER 4 4 THR 5 5 ARG 6 6 CYS 7 7 LYS 8 8 LEU 9 9 ALA 10 10 ARG 11 11 TYR 12 12 LEU 13 13 GLU 14 14 ASP 15 15 LEU 16 16 GLU 17 17 ASP 18 18 VAL 19 19 ASP 20 20 LEU 21 21 LYS 22 22 LYS 23 23 PHE 24 24 LYS 25 25 MET 26 26 HIS 27 27 LEU 28 28 GLU 29 29 ASP 30 30 TYR 31 31 PRO 32 32 PRO 33 33 GLN 34 34 LYS 35 35 GLY 36 36 CYS 37 37 ILE 38 38 PRO 39 39 LEU 40 40 PRO 41 41 ARG 42 42 GLY 43 43 GLN 44 44 THR 45 45 GLU 46 46 LYS 47 47 ALA 48 48 ASP 49 49 HIS 50 50 VAL 51 51 ASP 52 52 LEU 53 53 ALA 54 54 THR 55 55 LEU 56 56 MET 57 57 ILE 58 58 ASP 59 59 PHE 60 60 ASN 61 61 GLY 62 62 GLU 63 63 GLU 64 64 LYS 65 65 ALA 66 66 TRP 67 67 ALA 68 68 MET 69 69 ALA 70 70 VAL 71 71 TRP 72 72 ILE 73 73 PHE 74 74 ALA 75 75 ALA 76 76 ILE 77 77 ASN 78 78 ARG 79 79 ARG 80 80 ASP 81 81 LEU 82 82 TYR 83 83 GLU 84 84 LYS 85 85 ALA 86 86 LYS 87 87 ARG 88 88 ASP 89 89 GLU 90 90 PRO 91 91 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity humans 9606 Eukaryota Metazoa Homo sapiens 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 $entity 'recombinant technology' . Escherichia coli . pET-15b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 100 200 '[U-13C; U-15N]' TCEP 5 mM . . [U-2H] 'sodium azide' 100 uM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' 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_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Avance III' 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.0051 . M pH 3.6 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.1560 . . 2 2 2 ALA HB H 1.5270 . . 3 2 2 ALA CA C 51.7030 . . 4 2 2 ALA CB C 19.6410 . . 5 3 3 SER H H 8.7570 . . 6 3 3 SER HA H 4.6960 . . 7 3 3 SER HB2 H 4.1150 . . 8 3 3 SER HB3 H 3.9070 . . 9 3 3 SER CA C 57.7560 . . 10 3 3 SER CB C 64.3250 . . 11 3 3 SER N N 115.8500 . . 12 4 4 THR H H 8.8540 . . 13 4 4 THR HA H 4.2130 . . 14 4 4 THR HB H 4.3300 . . 15 4 4 THR HG2 H 1.2650 . . 16 4 4 THR CA C 64.7140 . . 17 4 4 THR CB C 68.8640 . . 18 4 4 THR CG2 C 22.3490 . . 19 4 4 THR N N 118.5900 . . 20 5 5 ARG H H 8.5350 . . 21 5 5 ARG HA H 3.9690 . . 22 5 5 ARG HB2 H 1.8270 . . 23 5 5 ARG HB3 H 1.8270 . . 24 5 5 ARG HG2 H 1.9750 . . 25 5 5 ARG HG3 H 1.9750 . . 26 5 5 ARG HD2 H 3.7520 . . 27 5 5 ARG HD3 H 3.5710 . . 28 5 5 ARG CA C 59.2590 . . 29 5 5 ARG CB C 30.2710 . . 30 5 5 ARG N N 122.2400 . . 31 6 6 CYS H H 8.1740 . . 32 6 6 CYS HA H 4.2470 . . 33 6 6 CYS HB2 H 2.9870 . . 34 6 6 CYS HB3 H 2.9870 . . 35 6 6 CYS CA C 61.2240 . . 36 6 6 CYS CB C 27.2030 . . 37 6 6 CYS N N 118.4000 . . 38 7 7 LYS H H 8.3953 . . 39 7 7 LYS HA H 4.0680 . . 40 7 7 LYS HB2 H 2.0350 . . 41 7 7 LYS HB3 H 2.0350 . . 42 7 7 LYS HG2 H 1.6200 . . 43 7 7 LYS HG3 H 1.4720 . . 44 7 7 LYS HD2 H 1.6390 . . 45 7 7 LYS HD3 H 1.6390 . . 46 7 7 LYS HE2 H 2.8220 . . 47 7 7 LYS HE3 H 2.8220 . . 48 7 7 LYS CA C 59.6840 . . 49 7 7 LYS CB C 32.8370 . . 50 7 7 LYS CG C 25.5890 . . 51 7 7 LYS CD C 29.3020 . . 52 7 7 LYS CE C 42.0270 . . 53 7 7 LYS N N 123.0837 . . 54 8 8 LEU H H 8.5460 . . 55 8 8 LEU HA H 3.9740 . . 56 8 8 LEU HB2 H 1.7210 . . 57 8 8 LEU HB3 H 1.3410 . . 58 8 8 LEU HG H 1.3030 . . 59 8 8 LEU HD1 H 0.2740 . . 60 8 8 LEU HD2 H 0.6800 . . 61 8 8 LEU CA C 58.2380 . . 62 8 8 LEU CB C 41.4540 . . 63 8 8 LEU CG C 27.1960 . . 64 8 8 LEU CD1 C 21.5620 . . 65 8 8 LEU CD2 C 25.5380 . . 66 8 8 LEU N N 120.1100 . . 67 9 9 ALA H H 8.0760 . . 68 9 9 ALA HA H 3.8760 . . 69 9 9 ALA HB H 1.4560 . . 70 9 9 ALA CA C 55.6360 . . 71 9 9 ALA CB C 18.5750 . . 72 9 9 ALA N N 118.9100 . . 73 10 10 ARG H H 7.5560 . . 74 10 10 ARG HA H 3.9520 . . 75 10 10 ARG HB2 H 1.8120 . . 76 10 10 ARG HB3 H 1.8120 . . 77 10 10 ARG HG2 H 1.5070 . . 78 10 10 ARG HG3 H 1.5070 . . 79 10 10 ARG HD2 H 3.0770 . . 80 10 10 ARG HD3 H 3.0770 . . 81 10 10 ARG CA C 58.7100 . . 82 10 10 ARG CB C 29.7240 . . 83 10 10 ARG CG C 27.1380 . . 84 10 10 ARG CD C 43.1740 . . 85 10 10 ARG N N 116.7600 . . 86 11 11 TYR H H 7.5100 . . 87 11 11 TYR HA H 4.3470 . . 88 11 11 TYR HB2 H 3.0310 . . 89 11 11 TYR HB3 H 3.0310 . . 90 11 11 TYR HD1 H 7.0430 . . 91 11 11 TYR HD2 H 7.0430 . . 92 11 11 TYR HE1 H 6.7590 . . 93 11 11 TYR HE2 H 6.7590 . . 94 11 11 TYR CA C 61.6980 . . 95 11 11 TYR CB C 38.3080 . . 96 11 11 TYR CD1 C 133.2180 . . 97 11 11 TYR CD2 C 133.2180 . . 98 11 11 TYR CE1 C 118.1520 . . 99 11 11 TYR CE2 C 118.1520 . . 100 11 11 TYR N N 117.1020 . . 101 12 12 LEU H H 7.8930 . . 102 12 12 LEU HA H 3.8970 . . 103 12 12 LEU HB2 H 1.9630 . . 104 12 12 LEU HB3 H 1.1400 . . 105 12 12 LEU HG H 1.7260 . . 106 12 12 LEU HD1 H 0.7170 . . 107 12 12 LEU HD2 H 0.1460 . . 108 12 12 LEU CA C 57.5760 . . 109 12 12 LEU CB C 40.9460 . . 110 12 12 LEU CG C 27.0220 . . 111 12 12 LEU CD1 C 25.7590 . . 112 12 12 LEU CD2 C 22.8600 . . 113 12 12 LEU N N 116.7910 . . 114 13 13 GLU H H 7.9750 . . 115 13 13 GLU HA H 3.2480 . . 116 13 13 GLU HB2 H 1.9150 . . 117 13 13 GLU HB3 H 1.9150 . . 118 13 13 GLU HG2 H 2.1350 . . 119 13 13 GLU HG3 H 2.1000 . . 120 13 13 GLU CA C 57.6660 . . 121 13 13 GLU CB C 28.2530 . . 122 13 13 GLU CG C 34.1430 . . 123 13 13 GLU N N 117.8660 . . 124 14 14 ASP H H 7.2930 . . 125 14 14 ASP HA H 4.6370 . . 126 14 14 ASP HB2 H 3.0220 . . 127 14 14 ASP HB3 H 3.0220 . . 128 14 14 ASP CA C 54.1350 . . 129 14 14 ASP CB C 38.6540 . . 130 14 14 ASP N N 116.1900 . . 131 15 15 LEU H H 7.3010 . . 132 15 15 LEU HA H 4.3090 . . 133 15 15 LEU HB2 H 2.0770 . . 134 15 15 LEU HB3 H 1.2700 . . 135 15 15 LEU HG H 1.8130 . . 136 15 15 LEU HD1 H 0.8170 . . 137 15 15 LEU HD2 H 0.6820 . . 138 15 15 LEU CA C 54.6890 . . 139 15 15 LEU CB C 41.9300 . . 140 15 15 LEU CG C 26.1620 . . 141 15 15 LEU CD1 C 24.5960 . . 142 15 15 LEU CD2 C 27.0770 . . 143 15 15 LEU N N 119.5300 . . 144 16 16 GLU H H 8.8370 . . 145 16 16 GLU HA H 4.5160 . . 146 16 16 GLU HB2 H 2.4040 . . 147 16 16 GLU HB3 H 2.0500 . . 148 16 16 GLU HG2 H 2.5720 . . 149 16 16 GLU HG3 H 2.5720 . . 150 16 16 GLU CA C 55.8060 . . 151 16 16 GLU CB C 29.2320 . . 152 16 16 GLU CG C 34.2570 . . 153 16 16 GLU N N 121.8400 . . 154 17 17 ASP H H 8.9510 . . 155 17 17 ASP HA H 4.3490 . . 156 17 17 ASP HB2 H 2.7900 . . 157 17 17 ASP HB3 H 2.7900 . . 158 17 17 ASP CA C 58.7680 . . 159 17 17 ASP CB C 40.3580 . . 160 17 17 ASP N N 122.0700 . . 161 18 18 VAL H H 8.6130 . . 162 18 18 VAL HA H 3.8590 . . 163 18 18 VAL HB H 2.1550 . . 164 18 18 VAL HG1 H 0.9710 . . 165 18 18 VAL HG2 H 1.0600 . . 166 18 18 VAL CA C 65.9860 . . 167 18 18 VAL CB C 31.5430 . . 168 18 18 VAL CG1 C 20.9520 . . 169 18 18 VAL CG2 C 21.8320 . . 170 18 18 VAL N N 118.1500 . . 171 19 19 ASP H H 7.3580 . . 172 19 19 ASP HA H 4.7060 . . 173 19 19 ASP HB2 H 2.9110 . . 174 19 19 ASP HB3 H 2.7170 . . 175 19 19 ASP CA C 56.8200 . . 176 19 19 ASP CB C 41.8580 . . 177 19 19 ASP N N 120.6000 . . 178 20 20 LEU H H 8.6350 . . 179 20 20 LEU HA H 4.1470 . . 180 20 20 LEU HB2 H 2.0780 . . 181 20 20 LEU HB3 H 1.4570 . . 182 20 20 LEU HG H 1.5540 . . 183 20 20 LEU HD1 H 0.8520 . . 184 20 20 LEU HD2 H 0.8520 . . 185 20 20 LEU CA C 58.1150 . . 186 20 20 LEU CB C 40.9190 . . 187 20 20 LEU CG C 27.0340 . . 188 20 20 LEU CD1 C 23.6200 . . 189 20 20 LEU CD2 C 23.6200 . . 190 20 20 LEU N N 123.0200 . . 191 21 21 LYS H H 7.9140 . . 192 21 21 LYS HA H 4.0320 . . 193 21 21 LYS HB2 H 2.0100 . . 194 21 21 LYS HB3 H 2.0100 . . 195 21 21 LYS HG2 H 1.6790 . . 196 21 21 LYS HG3 H 1.6790 . . 197 21 21 LYS HD2 H 1.6790 . . 198 21 21 LYS HD3 H 1.6790 . . 199 21 21 LYS HE2 H 2.9970 . . 200 21 21 LYS HE3 H 2.9970 . . 201 21 21 LYS CA C 60.3400 . . 202 21 21 LYS CB C 32.2910 . . 203 21 21 LYS N N 119.1200 . . 204 22 22 LYS H H 7.7150 . . 205 22 22 LYS HA H 4.1800 . . 206 22 22 LYS HB2 H 2.1590 . . 207 22 22 LYS HB3 H 1.9870 . . 208 22 22 LYS HG2 H 1.5950 . . 209 22 22 LYS HG3 H 1.5950 . . 210 22 22 LYS HD2 H 1.8630 . . 211 22 22 LYS HD3 H 1.8630 . . 212 22 22 LYS HE2 H 3.0010 . . 213 22 22 LYS HE3 H 3.0010 . . 214 22 22 LYS CA C 60.1790 . . 215 22 22 LYS CB C 33.6150 . . 216 22 22 LYS N N 118.6600 . . 217 23 23 PHE H H 9.1480 . . 218 23 23 PHE HA H 3.9710 . . 219 23 23 PHE HB2 H 3.6540 . . 220 23 23 PHE HB3 H 3.1430 . . 221 23 23 PHE HE1 H 6.9670 . . 222 23 23 PHE HE2 H 6.9670 . . 223 23 23 PHE HZ H 6.6040 . . 224 23 23 PHE CA C 61.3900 . . 225 23 23 PHE CB C 40.4530 . . 226 23 23 PHE CE1 C 131.8820 . . 227 23 23 PHE CE2 C 131.8820 . . 228 23 23 PHE CZ C 128.9500 . . 229 23 23 PHE N N 123.3600 . . 230 24 24 LYS H H 8.7500 . . 231 24 24 LYS HA H 3.7750 . . 232 24 24 LYS HB2 H 2.0400 . . 233 24 24 LYS HB3 H 1.7740 . . 234 24 24 LYS CA C 61.2150 . . 235 24 24 LYS CB C 33.3070 . . 236 24 24 LYS N N 117.6600 . . 237 25 25 MET H H 8.0050 . . 238 25 25 MET HA H 3.9550 . . 239 25 25 MET HB2 H 2.1180 . . 240 25 25 MET HB3 H 2.1180 . . 241 25 25 MET HG2 H 2.6370 . . 242 25 25 MET HG3 H 2.3970 . . 243 25 25 MET HE H 2.0930 . . 244 25 25 MET CA C 59.2610 . . 245 25 25 MET CB C 32.2760 . . 246 25 25 MET CG C 31.7530 . . 247 25 25 MET N N 118.1400 . . 248 26 26 HIS H H 7.7790 . . 249 26 26 HIS HA H 4.3210 . . 250 26 26 HIS HB2 H 3.1590 . . 251 26 26 HIS HB3 H 3.1590 . . 252 26 26 HIS HD2 H 7.2260 . . 253 26 26 HIS CA C 59.2080 . . 254 26 26 HIS CB C 29.5720 . . 255 26 26 HIS CD2 C 120.0100 . . 256 26 26 HIS N N 114.6100 . . 257 27 27 LEU H H 7.9540 . . 258 27 27 LEU HA H 4.0010 . . 259 27 27 LEU HB2 H 1.9660 . . 260 27 27 LEU HB3 H 1.4850 . . 261 27 27 LEU HG H 0.9690 . . 262 27 27 LEU HD1 H 0.7350 . . 263 27 27 LEU HD2 H 0.7350 . . 264 27 27 LEU CA C 57.7460 . . 265 27 27 LEU CB C 42.9060 . . 266 27 27 LEU CG C 26.6250 . . 267 27 27 LEU CD1 C 24.3140 . . 268 27 27 LEU CD2 C 24.3140 . . 269 27 27 LEU N N 119.4600 . . 270 28 28 GLU H H 7.8700 . . 271 28 28 GLU HA H 4.3030 . . 272 28 28 GLU HB2 H 2.0410 . . 273 28 28 GLU HB3 H 2.0410 . . 274 28 28 GLU HG2 H 2.5920 . . 275 28 28 GLU HG3 H 2.3230 . . 276 28 28 GLU CA C 57.2400 . . 277 28 28 GLU CB C 28.5010 . . 278 28 28 GLU CG C 34.6390 . . 279 28 28 GLU N N 116.8100 . . 280 29 29 ASP H H 7.5480 . . 281 29 29 ASP HA H 4.8680 . . 282 29 29 ASP HB2 H 2.8560 . . 283 29 29 ASP HB3 H 2.6330 . . 284 29 29 ASP CA C 52.1270 . . 285 29 29 ASP CB C 38.9300 . . 286 29 29 ASP N N 116.7320 . . 287 30 30 TYR H H 6.8370 . . 288 30 30 TYR HA H 4.3340 . . 289 30 30 TYR HB2 H 3.1640 . . 290 30 30 TYR HB3 H 2.6520 . . 291 30 30 TYR HD1 H 6.9600 . . 292 30 30 TYR HD2 H 6.9600 . . 293 30 30 TYR HE1 H 6.4830 . . 294 30 30 TYR HE2 H 6.4830 . . 295 30 30 TYR CA C 58.7500 . . 296 30 30 TYR CB C 39.0490 . . 297 30 30 TYR CD1 C 133.4660 . . 298 30 30 TYR CD2 C 133.4660 . . 299 30 30 TYR CE1 C 118.2750 . . 300 30 30 TYR CE2 C 118.2750 . . 301 30 30 TYR N N 125.4600 . . 302 32 32 PRO HA H 4.5330 . . 303 32 32 PRO HB2 H 2.1560 . . 304 32 32 PRO HB3 H 1.9660 . . 305 32 32 PRO HG2 H 1.9660 . . 306 32 32 PRO HG3 H 1.9660 . . 307 32 32 PRO HD2 H 3.7500 . . 308 32 32 PRO HD3 H 3.5400 . . 309 32 32 PRO CA C 63.3220 . . 310 32 32 PRO CB C 31.3290 . . 311 32 32 PRO CG C 27.5460 . . 312 32 32 PRO CD C 50.7450 . . 313 33 33 GLN H H 8.4530 . . 314 33 33 GLN HA H 4.2870 . . 315 33 33 GLN HB2 H 2.0060 . . 316 33 33 GLN HB3 H 2.0060 . . 317 33 33 GLN HG2 H 2.2730 . . 318 33 33 GLN HG3 H 2.2730 . . 319 33 33 GLN CA C 56.0120 . . 320 33 33 GLN CB C 29.7300 . . 321 33 33 GLN CG C 34.2900 . . 322 33 33 GLN N N 120.0600 . . 323 34 34 LYS H H 8.3760 . . 324 34 34 LYS HA H 4.1270 . . 325 34 34 LYS HB2 H 1.8440 . . 326 34 34 LYS HB3 H 1.8440 . . 327 34 34 LYS HG2 H 1.2740 . . 328 34 34 LYS HG3 H 1.2740 . . 329 34 34 LYS HD2 H 1.4780 . . 330 34 34 LYS HD3 H 1.4780 . . 331 34 34 LYS CA C 57.2480 . . 332 34 34 LYS CB C 31.8370 . . 333 34 34 LYS N N 121.0200 . . 334 35 35 GLY H H 8.6300 . . 335 35 35 GLY HA2 H 3.7680 . . 336 35 35 GLY HA3 H 3.7680 . . 337 35 35 GLY CA C 45.9990 . . 338 35 35 GLY N N 110.3700 . . 339 36 36 CYS H H 7.8550 . . 340 36 36 CYS HA H 4.6840 . . 341 36 36 CYS HB2 H 2.8050 . . 342 36 36 CYS HB3 H 2.6000 . . 343 36 36 CYS CA C 58.4920 . . 344 36 36 CYS CB C 29.9190 . . 345 36 36 CYS N N 117.8500 . . 346 37 37 ILE H H 9.3620 . . 347 37 37 ILE HA H 4.6040 . . 348 37 37 ILE HB H 1.8900 . . 349 37 37 ILE HG12 H 1.5120 . . 350 37 37 ILE HG13 H 1.1990 . . 351 37 37 ILE HG2 H 1.0450 . . 352 37 37 ILE HD1 H 0.8980 . . 353 37 37 ILE CA C 58.2430 . . 354 37 37 ILE CB C 39.3280 . . 355 37 37 ILE CG1 C 26.8600 . . 356 37 37 ILE CG2 C 17.3150 . . 357 37 37 ILE CD1 C 12.9320 . . 358 37 37 ILE N N 125.5400 . . 359 38 38 PRO HA H 4.3500 . . 360 38 38 PRO HB2 H 2.2610 . . 361 38 38 PRO HB3 H 1.8570 . . 362 38 38 PRO HG2 H 1.9630 . . 363 38 38 PRO HG3 H 1.9630 . . 364 38 38 PRO HD2 H 3.8440 . . 365 38 38 PRO HD3 H 3.7140 . . 366 38 38 PRO CA C 62.2450 . . 367 38 38 PRO CB C 32.4600 . . 368 38 38 PRO CG C 27.7530 . . 369 39 39 LEU H H 7.5030 . . 370 39 39 LEU HA H 3.8900 . . 371 39 39 LEU HB2 H 1.2280 . . 372 39 39 LEU HB3 H 1.1220 . . 373 39 39 LEU HG H 1.3470 . . 374 39 39 LEU HD1 H 0.6960 . . 375 39 39 LEU HD2 H 0.5800 . . 376 39 39 LEU CA C 52.3530 . . 377 39 39 LEU CB C 41.3780 . . 378 39 39 LEU CG C 29.0200 . . 379 39 39 LEU CD1 C 25.6340 . . 380 39 39 LEU CD2 C 25.3740 . . 381 39 39 LEU N N 120.9500 . . 382 40 40 PRO HA H 4.3500 . . 383 40 40 PRO HB2 H 2.2960 . . 384 40 40 PRO HB3 H 1.9580 . . 385 40 40 PRO HG2 H 1.8490 . . 386 40 40 PRO HG3 H 1.8490 . . 387 40 40 PRO HD2 H 3.8440 . . 388 40 40 PRO HD3 H 3.7140 . . 389 40 40 PRO CA C 62.3010 . . 390 40 40 PRO CB C 32.2480 . . 391 40 40 PRO CG C 27.2600 . . 392 40 40 PRO CD C 50.7800 . . 393 41 41 ARG H H 8.9970 . . 394 41 41 ARG HA H 3.8280 . . 395 41 41 ARG HB2 H 1.7830 . . 396 41 41 ARG HB3 H 1.7830 . . 397 41 41 ARG HG2 H 1.5460 . . 398 41 41 ARG HG3 H 1.5460 . . 399 41 41 ARG HD2 H 3.1600 . . 400 41 41 ARG HD3 H 3.1600 . . 401 41 41 ARG CA C 60.7040 . . 402 41 41 ARG CB C 30.2810 . . 403 41 41 ARG CG C 27.1090 . . 404 41 41 ARG CD C 43.2290 . . 405 41 41 ARG N N 127.0300 . . 406 42 42 GLY H H 8.8200 . . 407 42 42 GLY HA2 H 3.7290 . . 408 42 42 GLY HA3 H 3.7290 . . 409 42 42 GLY CA C 47.5050 . . 410 42 42 GLY N N 106.7700 . . 411 43 43 GLN H H 7.7240 . . 412 43 43 GLN HA H 4.0140 . . 413 43 43 GLN HB2 H 2.0430 . . 414 43 43 GLN HB3 H 1.7630 . . 415 43 43 GLN HG2 H 2.3990 . . 416 43 43 GLN HG3 H 2.3990 . . 417 43 43 GLN CA C 58.6970 . . 418 43 43 GLN CB C 29.8200 . . 419 43 43 GLN CG C 34.7830 . . 420 43 43 GLN N N 118.0700 . . 421 44 44 THR H H 7.6410 . . 422 44 44 THR HA H 4.2200 . . 423 44 44 THR HB H 4.2200 . . 424 44 44 THR HG2 H 1.2750 . . 425 44 44 THR CA C 67.7810 . . 426 44 44 THR CB C 67.7810 . . 427 44 44 THR CG2 C 22.1870 . . 428 44 44 THR N N 115.6700 . . 429 45 45 GLU H H 8.4120 . . 430 45 45 GLU HA H 3.7500 . . 431 45 45 GLU HB2 H 2.0530 . . 432 45 45 GLU HB3 H 1.8270 . . 433 45 45 GLU HG2 H 2.3790 . . 434 45 45 GLU HG3 H 2.3790 . . 435 45 45 GLU CA C 59.8290 . . 436 45 45 GLU CB C 29.3250 . . 437 45 45 GLU CG C 36.0400 . . 438 45 45 GLU N N 119.3400 . . 439 46 46 LYS H H 7.2890 . . 440 46 46 LYS HA H 4.1720 . . 441 46 46 LYS HB2 H 1.7960 . . 442 46 46 LYS HB3 H 1.7960 . . 443 46 46 LYS HE2 H 2.9910 . . 444 46 46 LYS HE3 H 2.9910 . . 445 46 46 LYS CA C 56.8370 . . 446 46 46 LYS CB C 33.2810 . . 447 46 46 LYS N N 115.7000 . . 448 47 47 ALA H H 7.0720 . . 449 47 47 ALA HA H 4.2870 . . 450 47 47 ALA HB H 1.3900 . . 451 47 47 ALA CA C 53.1010 . . 452 47 47 ALA CB C 19.6760 . . 453 47 47 ALA N N 121.8800 . . 454 48 48 ASP H H 8.6540 . . 455 48 48 ASP HA H 4.6630 . . 456 48 48 ASP HB2 H 3.2210 . . 457 48 48 ASP HB3 H 2.8720 . . 458 48 48 ASP CA C 52.0460 . . 459 48 48 ASP CB C 39.7030 . . 460 48 48 ASP N N 121.4400 . . 461 49 49 HIS H H 8.3160 . . 462 49 49 HIS HA H 3.9720 . . 463 49 49 HIS HB2 H 3.2810 . . 464 49 49 HIS HB3 H 3.0390 . . 465 49 49 HIS HD2 H 7.4170 . . 466 49 49 HIS CA C 60.2760 . . 467 49 49 HIS CB C 28.7410 . . 468 49 49 HIS CD2 C 120.7820 . . 469 49 49 HIS N N 112.5400 . . 470 50 50 VAL H H 7.6100 . . 471 50 50 VAL HA H 3.6770 . . 472 50 50 VAL HB H 2.0170 . . 473 50 50 VAL HG1 H 0.8350 . . 474 50 50 VAL HG2 H 0.7720 . . 475 50 50 VAL CA C 65.8230 . . 476 50 50 VAL CB C 31.8030 . . 477 50 50 VAL CG1 C 20.9510 . . 478 50 50 VAL CG2 C 22.2540 . . 479 50 50 VAL N N 117.4600 . . 480 51 51 ASP H H 8.4900 . . 481 51 51 ASP HA H 4.4350 . . 482 51 51 ASP HB2 H 2.7050 . . 483 51 51 ASP HB3 H 2.7050 . . 484 51 51 ASP CA C 56.5920 . . 485 51 51 ASP CB C 39.4150 . . 486 51 51 ASP N N 121.4300 . . 487 52 52 LEU H H 8.6490 . . 488 52 52 LEU HA H 3.9670 . . 489 52 52 LEU HB2 H 1.7250 . . 490 52 52 LEU HB3 H 1.4790 . . 491 52 52 LEU HD1 H 0.9080 . . 492 52 52 LEU HD2 H 0.9080 . . 493 52 52 LEU CA C 57.6770 . . 494 52 52 LEU CB C 41.7080 . . 495 52 52 LEU CD1 C 23.9060 . . 496 52 52 LEU CD2 C 23.9060 . . 497 52 52 LEU N N 121.0300 . . 498 53 53 ALA H H 7.4230 . . 499 53 53 ALA HA H 3.9350 . . 500 53 53 ALA HB H 1.4470 . . 501 53 53 ALA CA C 55.5980 . . 502 53 53 ALA CB C 18.0940 . . 503 53 53 ALA N N 120.4400 . . 504 54 54 THR H H 7.6830 . . 505 54 54 THR HA H 3.7120 . . 506 54 54 THR HB H 4.3530 . . 507 54 54 THR HG2 H 1.2090 . . 508 54 54 THR CA C 66.8640 . . 509 54 54 THR CB C 68.8680 . . 510 54 54 THR CG2 C 21.9900 . . 511 54 54 THR N N 113.2100 . . 512 55 55 LEU H H 8.3140 . . 513 55 55 LEU HA H 4.1740 . . 514 55 55 LEU HB2 H 1.8300 . . 515 55 55 LEU HB3 H 1.6090 . . 516 55 55 LEU HD1 H 0.7910 . . 517 55 55 LEU HD2 H 0.7820 . . 518 55 55 LEU CA C 58.4030 . . 519 55 55 LEU CB C 43.0380 . . 520 55 55 LEU CD1 C 25.1290 . . 521 55 55 LEU CD2 C 23.6170 . . 522 55 55 LEU N N 122.8000 . . 523 56 56 MET H H 8.3790 . . 524 56 56 MET HA H 3.8310 . . 525 56 56 MET HB2 H 2.2690 . . 526 56 56 MET HB3 H 2.0990 . . 527 56 56 MET HG2 H 2.9090 . . 528 56 56 MET HG3 H 2.9090 . . 529 56 56 MET HE H 2.0610 . . 530 56 56 MET CA C 60.8490 . . 531 56 56 MET CB C 34.6680 . . 532 56 56 MET CG C 33.7000 . . 533 56 56 MET CE C 17.6000 . . 534 56 56 MET N N 115.7900 . . 535 57 57 ILE H H 8.0070 . . 536 57 57 ILE HA H 3.4370 . . 537 57 57 ILE HB H 1.8630 . . 538 57 57 ILE HG12 H 1.7790 . . 539 57 57 ILE HG13 H 0.7870 . . 540 57 57 ILE HG2 H 0.9030 . . 541 57 57 ILE HD1 H 0.8790 . . 542 57 57 ILE CA C 64.8500 . . 543 57 57 ILE CB C 38.3520 . . 544 57 57 ILE CG1 C 30.2630 . . 545 57 57 ILE CG2 C 17.7400 . . 546 57 57 ILE CD1 C 13.7900 . . 547 57 57 ILE N N 120.3700 . . 548 58 58 ASP H H 9.2710 . . 549 58 58 ASP HA H 4.3470 . . 550 58 58 ASP HB2 H 3.0970 . . 551 58 58 ASP HB3 H 2.7230 . . 552 58 58 ASP CA C 56.6620 . . 553 58 58 ASP CB C 37.9100 . . 554 58 58 ASP N N 122.5690 . . 555 59 59 PHE H H 8.0250 . . 556 59 59 PHE HA H 4.2240 . . 557 59 59 PHE HB2 H 2.9710 . . 558 59 59 PHE HB3 H 2.8440 . . 559 59 59 PHE HD1 H 7.1500 . . 560 59 59 PHE HD2 H 7.1500 . . 561 59 59 PHE HE1 H 7.1660 . . 562 59 59 PHE HE2 H 7.1660 . . 563 59 59 PHE HZ H 6.6780 . . 564 59 59 PHE CA C 61.3760 . . 565 59 59 PHE CB C 40.5300 . . 566 59 59 PHE CD1 C 131.8660 . . 567 59 59 PHE CD2 C 131.8660 . . 568 59 59 PHE CE1 C 130.0380 . . 569 59 59 PHE CE2 C 130.0380 . . 570 59 59 PHE CZ C 128.4740 . . 571 59 59 PHE N N 114.3400 . . 572 60 60 ASN H H 7.6010 . . 573 60 60 ASN HA H 4.1320 . . 574 60 60 ASN HB2 H 2.7670 . . 575 60 60 ASN HB3 H 2.5280 . . 576 60 60 ASN CA C 54.6140 . . 577 60 60 ASN CB C 42.9600 . . 578 60 60 ASN N N 112.8300 . . 579 61 61 GLY H H 8.6260 . . 580 61 61 GLY HA2 H 3.9880 . . 581 61 61 GLY HA3 H 3.9880 . . 582 61 61 GLY CA C 44.7420 . . 583 61 61 GLY N N 110.8400 . . 584 62 62 GLU H H 8.8410 . . 585 62 62 GLU HA H 3.9320 . . 586 62 62 GLU HB2 H 2.1640 . . 587 62 62 GLU HB3 H 2.1640 . . 588 62 62 GLU HG2 H 2.5600 . . 589 62 62 GLU HG3 H 2.3580 . . 590 62 62 GLU CA C 61.7390 . . 591 62 62 GLU CB C 30.2480 . . 592 62 62 GLU CG C 36.6300 . . 593 62 62 GLU N N 117.9900 . . 594 63 63 GLU H H 8.5350 . . 595 63 63 GLU HA H 4.0280 . . 596 63 63 GLU HB2 H 2.1340 . . 597 63 63 GLU HB3 H 2.1340 . . 598 63 63 GLU HG2 H 2.4720 . . 599 63 63 GLU HG3 H 2.4720 . . 600 63 63 GLU CA C 60.7520 . . 601 63 63 GLU CB C 28.3240 . . 602 63 63 GLU CG C 34.8700 . . 603 63 63 GLU N N 118.0900 . . 604 64 64 LYS H H 9.1070 . . 605 64 64 LYS HA H 4.0820 . . 606 64 64 LYS HB2 H 2.0330 . . 607 64 64 LYS HB3 H 1.7900 . . 608 64 64 LYS HG2 H 1.4660 . . 609 64 64 LYS HG3 H 1.4660 . . 610 64 64 LYS HD2 H 1.6280 . . 611 64 64 LYS HD3 H 1.6280 . . 612 64 64 LYS CA C 59.1840 . . 613 64 64 LYS CB C 31.7580 . . 614 64 64 LYS CE C 41.9000 . . 615 64 64 LYS N N 119.7200 . . 616 65 65 ALA H H 8.1790 . . 617 65 65 ALA HA H 3.9180 . . 618 65 65 ALA HB H 1.3640 . . 619 65 65 ALA CA C 55.9340 . . 620 65 65 ALA CB C 19.5890 . . 621 65 65 ALA N N 120.0300 . . 622 66 66 TRP H H 7.9000 . . 623 66 66 TRP HA H 3.9740 . . 624 66 66 TRP HB2 H 3.3440 . . 625 66 66 TRP HB3 H 3.3440 . . 626 66 66 TRP HD1 H 7.1440 . . 627 66 66 TRP HE3 H 7.4170 . . 628 66 66 TRP HZ2 H 7.5130 . . 629 66 66 TRP HH2 H 7.4130 . . 630 66 66 TRP CA C 61.3020 . . 631 66 66 TRP CB C 28.9550 . . 632 66 66 TRP CD1 C 126.7890 . . 633 66 66 TRP CE3 C 120.7820 . . 634 66 66 TRP CZ2 C 110.2390 . . 635 66 66 TRP CH2 C 119.8290 . . 636 66 66 TRP N N 116.2100 . . 637 67 67 ALA H H 7.7540 . . 638 67 67 ALA HA H 4.0310 . . 639 67 67 ALA HB H 1.5390 . . 640 67 67 ALA CA C 55.6120 . . 641 67 67 ALA CB C 18.1060 . . 642 67 67 ALA N N 119.6400 . . 643 68 68 MET H H 8.5000 . . 644 68 68 MET HA H 4.2620 . . 645 68 68 MET HB2 H 1.8690 . . 646 68 68 MET HB3 H 1.5520 . . 647 68 68 MET HG2 H 2.4100 . . 648 68 68 MET HG3 H 2.4400 . . 649 68 68 MET HE H 1.9630 . . 650 68 68 MET CA C 58.6470 . . 651 68 68 MET CB C 34.3690 . . 652 68 68 MET CG C 31.9500 . . 653 68 68 MET N N 118.2600 . . 654 69 69 ALA H H 7.9220 . . 655 69 69 ALA HA H 3.5730 . . 656 69 69 ALA HB H 1.0620 . . 657 69 69 ALA CA C 55.6290 . . 658 69 69 ALA CB C 17.7130 . . 659 69 69 ALA N N 120.3580 . . 660 70 70 VAL H H 8.2020 . . 661 70 70 VAL HA H 3.4030 . . 662 70 70 VAL HB H 2.1320 . . 663 70 70 VAL HG1 H 0.9160 . . 664 70 70 VAL HG2 H 0.9160 . . 665 70 70 VAL CA C 67.9340 . . 666 70 70 VAL CB C 32.2880 . . 667 70 70 VAL CG1 C 23.1600 . . 668 70 70 VAL CG2 C 23.1600 . . 669 70 70 VAL N N 114.9160 . . 670 71 71 TRP H H 7.8060 . . 671 71 71 TRP HA H 4.1370 . . 672 71 71 TRP HB2 H 3.6710 . . 673 71 71 TRP HB3 H 3.3600 . . 674 71 71 TRP HD1 H 7.1850 . . 675 71 71 TRP HE3 H 6.9470 . . 676 71 71 TRP HZ2 H 7.3610 . . 677 71 71 TRP HZ3 H 7.0050 . . 678 71 71 TRP HH2 H 7.0950 . . 679 71 71 TRP CA C 62.2620 . . 680 71 71 TRP CB C 29.2420 . . 681 71 71 TRP CD1 C 126.9390 . . 682 71 71 TRP CE3 C 123.7320 . . 683 71 71 TRP CZ2 C 114.5610 . . 684 71 71 TRP CZ3 C 121.9970 . . 685 71 71 TRP CH2 C 124.6160 . . 686 71 71 TRP N N 118.4000 . . 687 72 72 ILE H H 8.6540 . . 688 72 72 ILE HA H 3.1220 . . 689 72 72 ILE HB H 1.3670 . . 690 72 72 ILE HG12 H 2.4890 . . 691 72 72 ILE HG13 H 0.5250 . . 692 72 72 ILE HG2 H 0.3990 . . 693 72 72 ILE HD1 H 0.2020 . . 694 72 72 ILE CA C 65.8630 . . 695 72 72 ILE CB C 36.6700 . . 696 72 72 ILE CG1 C 30.1900 . . 697 72 72 ILE CG2 C 21.9900 . . 698 72 72 ILE CD1 C 13.7900 . . 699 72 72 ILE N N 119.4300 . . 700 73 73 PHE H H 9.0150 . . 701 73 73 PHE HA H 4.5140 . . 702 73 73 PHE HB2 H 3.4700 . . 703 73 73 PHE HB3 H 3.2900 . . 704 73 73 PHE CA C 59.1540 . . 705 73 73 PHE CB C 37.3210 . . 706 73 73 PHE N N 118.7600 . . 707 74 74 ALA H H 7.3630 . . 708 74 74 ALA HA H 3.6610 . . 709 74 74 ALA HB H 0.9000 . . 710 74 74 ALA CA C 55.1620 . . 711 74 74 ALA CB C 17.1510 . . 712 74 74 ALA N N 118.1900 . . 713 75 75 ALA H H 7.6400 . . 714 75 75 ALA HA H 3.7350 . . 715 75 75 ALA HB H 0.5890 . . 716 75 75 ALA CA C 54.6260 . . 717 75 75 ALA CB C 17.5770 . . 718 75 75 ALA N N 122.9200 . . 719 76 76 ILE H H 7.9010 . . 720 76 76 ILE HA H 4.4960 . . 721 76 76 ILE HB H 2.3350 . . 722 76 76 ILE HG12 H 1.8990 . . 723 76 76 ILE HG13 H 1.4160 . . 724 76 76 ILE HG2 H 0.7330 . . 725 76 76 ILE HD1 H 1.0950 . . 726 76 76 ILE CA C 60.6780 . . 727 76 76 ILE CB C 37.3920 . . 728 76 76 ILE CG1 C 25.5000 . . 729 76 76 ILE CG2 C 17.3100 . . 730 76 76 ILE CD1 C 15.5500 . . 731 76 76 ILE N N 108.8500 . . 732 77 77 ASN H H 7.8650 . . 733 77 77 ASN HA H 4.2580 . . 734 77 77 ASN HB2 H 3.2770 . . 735 77 77 ASN HB3 H 2.7700 . . 736 77 77 ASN CA C 55.0700 . . 737 77 77 ASN CB C 36.9180 . . 738 77 77 ASN N N 116.2320 . . 739 78 78 ARG H H 8.3250 . . 740 78 78 ARG HA H 4.9680 . . 741 78 78 ARG HB2 H 1.7300 . . 742 78 78 ARG HB3 H 1.7300 . . 743 78 78 ARG HG2 H 1.9490 . . 744 78 78 ARG HG3 H 1.9490 . . 745 78 78 ARG HD2 H 3.0930 . . 746 78 78 ARG HD3 H 3.0930 . . 747 78 78 ARG CA C 50.9230 . . 748 78 78 ARG CB C 26.6170 . . 749 78 78 ARG CG C 27.3910 . . 750 78 78 ARG CD C 43.1790 . . 751 78 78 ARG N N 118.8100 . . 752 79 79 ARG H H 8.1710 . . 753 79 79 ARG HA H 3.9110 . . 754 79 79 ARG HB2 H 1.8950 . . 755 79 79 ARG HB3 H 1.8950 . . 756 79 79 ARG CA C 59.1940 . . 757 79 79 ARG CB C 29.5580 . . 758 79 79 ARG N N 122.2700 . . 759 80 80 ASP H H 9.1240 . . 760 80 80 ASP HA H 3.8590 . . 761 80 80 ASP HB2 H 2.4850 . . 762 80 80 ASP HB3 H 2.8710 . . 763 80 80 ASP CA C 56.1650 . . 764 80 80 ASP CB C 38.3720 . . 765 80 80 ASP N N 117.1800 . . 766 81 81 LEU H H 7.2670 . . 767 81 81 LEU HA H 3.8390 . . 768 81 81 LEU HB2 H 1.0330 . . 769 81 81 LEU HB3 H 0.1440 . . 770 81 81 LEU HG H 1.3580 . . 771 81 81 LEU HD1 H 0.5880 . . 772 81 81 LEU HD2 H 0.3740 . . 773 81 81 LEU CA C 56.7630 . . 774 81 81 LEU CB C 40.2890 . . 775 81 81 LEU CG C 26.6400 . . 776 81 81 LEU CD1 C 21.9900 . . 777 81 81 LEU CD2 C 26.0400 . . 778 81 81 LEU N N 120.5400 . . 779 82 82 TYR H H 8.0410 . . 780 82 82 TYR HA H 4.1590 . . 781 82 82 TYR HB2 H 3.2250 . . 782 82 82 TYR HB3 H 2.9710 . . 783 82 82 TYR HD1 H 7.0410 . . 784 82 82 TYR HD2 H 7.0410 . . 785 82 82 TYR HE1 H 6.7760 . . 786 82 82 TYR HE2 H 6.7760 . . 787 82 82 TYR CA C 62.2390 . . 788 82 82 TYR CB C 38.6910 . . 789 82 82 TYR CD1 C 133.1520 . . 790 82 82 TYR CD2 C 133.1520 . . 791 82 82 TYR CE1 C 118.1970 . . 792 82 82 TYR CE2 C 118.1970 . . 793 82 82 TYR N N 119.1400 . . 794 83 83 GLU H H 8.1940 . . 795 83 83 GLU HA H 3.6960 . . 796 83 83 GLU HB2 H 2.0710 . . 797 83 83 GLU HB3 H 2.0710 . . 798 83 83 GLU HG2 H 2.6080 . . 799 83 83 GLU HG3 H 2.6080 . . 800 83 83 GLU CA C 59.0800 . . 801 83 83 GLU CB C 29.1370 . . 802 83 83 GLU CG C 34.7760 . . 803 83 83 GLU N N 115.6200 . . 804 84 84 LYS H H 7.4460 . . 805 84 84 LYS HA H 3.9170 . . 806 84 84 LYS HB2 H 2.0950 . . 807 84 84 LYS HB3 H 1.6690 . . 808 84 84 LYS HG2 H 1.3890 . . 809 84 84 LYS HG3 H 1.3890 . . 810 84 84 LYS HD2 H 1.5150 . . 811 84 84 LYS HD3 H 1.5150 . . 812 84 84 LYS HE2 H 2.9230 . . 813 84 84 LYS HE3 H 2.9230 . . 814 84 84 LYS CA C 59.7640 . . 815 84 84 LYS CB C 33.3740 . . 816 84 84 LYS CG C 24.9530 . . 817 84 84 LYS CE C 41.9340 . . 818 84 84 LYS N N 118.0800 . . 819 85 85 ALA H H 8.6510 . . 820 85 85 ALA HA H 4.1230 . . 821 85 85 ALA HB H 1.1770 . . 822 85 85 ALA CA C 55.1100 . . 823 85 85 ALA CB C 18.3820 . . 824 85 85 ALA N N 120.4700 . . 825 86 86 LYS H H 8.0590 . . 826 86 86 LYS HA H 4.0100 . . 827 86 86 LYS HB2 H 1.5930 . . 828 86 86 LYS HB3 H 1.5930 . . 829 86 86 LYS HG2 H 1.2630 . . 830 86 86 LYS HG3 H 1.2630 . . 831 86 86 LYS HD2 H 1.5930 . . 832 86 86 LYS HD3 H 1.5930 . . 833 86 86 LYS HE2 H 2.8130 . . 834 86 86 LYS HE3 H 2.8130 . . 835 86 86 LYS CA C 59.1690 . . 836 86 86 LYS CB C 31.7910 . . 837 86 86 LYS CD C 28.7510 . . 838 86 86 LYS N N 117.6100 . . 839 87 87 ARG H H 7.1960 . . 840 87 87 ARG HA H 4.1650 . . 841 87 87 ARG HB2 H 1.9050 . . 842 87 87 ARG HB3 H 1.9050 . . 843 87 87 ARG HD2 H 3.1140 . . 844 87 87 ARG HD3 H 3.1140 . . 845 87 87 ARG CA C 57.7000 . . 846 87 87 ARG CB C 30.3160 . . 847 87 87 ARG CD C 43.2330 . . 848 87 87 ARG N N 116.9000 . . 849 88 88 ASP H H 7.5070 . . 850 88 88 ASP HA H 4.6940 . . 851 88 88 ASP HB2 H 2.8170 . . 852 88 88 ASP HB3 H 2.6800 . . 853 88 88 ASP CA C 53.6690 . . 854 88 88 ASP CB C 42.4190 . . 855 88 88 ASP N N 119.2900 . . 856 89 89 GLU H H 7.3370 . . 857 89 89 GLU HA H 3.4040 . . 858 89 89 GLU HB2 H 1.9850 . . 859 89 89 GLU HB3 H 1.9040 . . 860 89 89 GLU HG2 H 2.4440 . . 861 89 89 GLU HG3 H 2.3600 . . 862 89 89 GLU CA C 54.4350 . . 863 89 89 GLU CB C 28.2210 . . 864 89 89 GLU CG C 33.1200 . . 865 89 89 GLU N N 119.9700 . . 866 90 90 PRO HA H 4.2060 . . 867 90 90 PRO HB2 H 2.0760 . . 868 90 90 PRO HB3 H 1.8160 . . 869 90 90 PRO HG2 H 1.7480 . . 870 90 90 PRO HG3 H 1.6590 . . 871 90 90 PRO HD2 H 2.9660 . . 872 90 90 PRO HD3 H 2.6260 . . 873 90 90 PRO CA C 63.2560 . . 874 90 90 PRO CB C 31.7930 . . 875 90 90 PRO CG C 27.2600 . . 876 90 90 PRO CD C 50.1000 . . 877 91 91 LYS H H 8.0110 . . 878 91 91 LYS HA H 4.2240 . . 879 91 91 LYS HB2 H 1.7850 . . 880 91 91 LYS HB3 H 1.7850 . . 881 91 91 LYS HG2 H 1.4160 . . 882 91 91 LYS HG3 H 1.4160 . . 883 91 91 LYS HD2 H 1.6290 . . 884 91 91 LYS HD3 H 1.6290 . . 885 91 91 LYS HE2 H 2.9540 . . 886 91 91 LYS HE3 H 2.9540 . . 887 91 91 LYS CA C 57.3730 . . 888 91 91 LYS CB C 33.3490 . . 889 91 91 LYS CG C 24.9850 . . 890 91 91 LYS CD C 29.0820 . . 891 91 91 LYS N N 124.7010 . . stop_ save_