data_16670 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the apoptosis- and inflammation-related NALP1 pyrin domain ; _BMRB_accession_number 16670 _BMRB_flat_file_name bmr16670.str _Entry_type original _Submission_date 2010-01-08 _Accession_date 2010-01-08 _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 Hiller Sebastian . . 2 Kohl Andreas . . 3 Fiorito Francesco . . 4 Herrmann Torsten . . 5 Wider Gerhard . . 6 Tschopp Jurg . . 7 Grutter Markus G. . 8 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 502 "13C chemical shifts" 285 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-19 original author . stop_ _Original_release_date 2010-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the apoptosis- and inflammation-related NALP1 pyrin domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14527388 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hiller Sebastian . . 2 Kohl Andreas . . 3 Fiorito Francesco . . 4 Herrmann Torsten . . 5 Wider Gerhard . . 6 Tschopp Jurg . . 7 Grutter Markus G. . 8 Wuthrich Kurt . . stop_ _Journal_abbreviation Structure _Journal_volume 11 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1190 _Page_last 1205 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NALP1_PYD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NALP1_PYD $NALP1_PYD 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_NALP1_PYD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NALP1_PYD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MAGGAWGRLACYLEFLKKEE LKEFQLLLANKAHSRSSSGE TPAQPEKTSGMEVASYLVAQ YGEQRAWDLALHTWEQMGLR SLCAQAQEGAGHSLEHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 59 MET 2 60 ALA 3 61 GLY 4 62 GLY 5 63 ALA 6 64 TRP 7 65 GLY 8 66 ARG 9 67 LEU 10 68 ALA 11 69 CYS 12 70 TYR 13 71 LEU 14 72 GLU 15 73 PHE 16 74 LEU 17 75 LYS 18 76 LYS 19 77 GLU 20 78 GLU 21 79 LEU 22 80 LYS 23 81 GLU 24 82 PHE 25 83 GLN 26 84 LEU 27 85 LEU 28 86 LEU 29 87 ALA 30 88 ASN 31 89 LYS 32 90 ALA 33 91 HIS 34 92 SER 35 93 ARG 36 94 SER 37 95 SER 38 96 SER 39 97 GLY 40 98 GLU 41 99 THR 42 100 PRO 43 101 ALA 44 102 GLN 45 103 PRO 46 104 GLU 47 105 LYS 48 106 THR 49 107 SER 50 108 GLY 51 109 MET 52 110 GLU 53 111 VAL 54 112 ALA 55 113 SER 56 114 TYR 57 115 LEU 58 116 VAL 59 117 ALA 60 118 GLN 61 119 TYR 62 120 GLY 63 121 GLU 64 122 GLN 65 123 ARG 66 124 ALA 67 125 TRP 68 126 ASP 69 127 LEU 70 128 ALA 71 129 LEU 72 130 HIS 73 131 THR 74 132 TRP 75 133 GLU 76 134 GLN 77 135 MET 78 136 GLY 79 137 LEU 80 138 ARG 81 139 SER 82 140 LEU 83 141 CYS 84 142 ALA 85 143 GLN 86 144 ALA 87 145 GLN 88 146 GLU 89 147 GLY 90 148 ALA 91 149 GLY 92 150 HIS 93 151 SER 94 152 LEU 95 153 GLU 96 154 HIS 97 155 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1PN5 "Nmr Structure Of The Nalp1 Pyrin Domain (Pyd)" 100.00 159 100.00 100.00 2.66e-112 DBJ BAA76770 "KIAA0926 protein [Homo sapiens]" 58.49 1447 100.00 100.00 1.72e-53 DBJ BAG11260 "NACHT, LRR and PYD domains-containing protein 1 [synthetic construct]" 58.49 1429 100.00 100.00 1.38e-53 GB AAG15254 "caspase recruitment domain protein 7 [Homo sapiens]" 58.49 1429 100.00 100.00 1.75e-53 GB AAG30288 "NALP1 [Homo sapiens]" 58.49 1429 100.00 100.00 1.38e-53 GB AAH51787 "NLRP1 protein [Homo sapiens]" 58.49 1375 100.00 100.00 1.71e-53 GB AAK00748 "NAC-alpha splice variant [Homo sapiens]" 58.49 1429 100.00 100.00 1.38e-53 GB AAK00749 "NAC-beta splice variant [Homo sapiens]" 58.49 1473 100.00 100.00 1.44e-53 REF NP_001028225 "NACHT, LRR and PYD domains-containing protein 1 isoform 5 [Homo sapiens]" 58.49 1375 100.00 100.00 1.92e-53 REF NP_055737 "NACHT, LRR and PYD domains-containing protein 1 isoform 2 [Homo sapiens]" 58.49 1429 100.00 100.00 1.38e-53 REF NP_127497 "NACHT, LRR and PYD domains-containing protein 1 isoform 1 [Homo sapiens]" 58.49 1473 100.00 100.00 1.44e-53 REF NP_127499 "NACHT, LRR and PYD domains-containing protein 1 isoform 3 [Homo sapiens]" 58.49 1443 100.00 100.00 1.39e-53 REF NP_127500 "NACHT, LRR and PYD domains-containing protein 1 isoform 4 [Homo sapiens]" 58.49 1399 100.00 100.00 1.36e-53 SP Q9C000 "RecName: Full=NACHT, LRR and PYD domains-containing protein 1; AltName: Full=Caspase recruitment domain-containing protein 7; A" 58.49 1473 100.00 100.00 1.44e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NALP1_PYD Human 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 $NALP1_PYD 'recombinant technology' . Escherichia coli . peT20b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NALP1_PYD 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 20 mM '[U-100% 2H]' CHAPS 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 293 . 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 '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NALP1_PYD _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 59 1 MET H H 8.455 0.02 1 2 59 1 MET HA H 4.417 0.02 1 3 59 1 MET HB2 H 2.005 0.02 1 4 59 1 MET HB3 H 1.923 0.02 1 5 59 1 MET HE H 1.954 0.02 1 6 59 1 MET HG2 H 2.417 0.02 1 7 59 1 MET HG3 H 2.480 0.02 1 8 59 1 MET CA C 55.189 0.20 1 9 59 1 MET CB C 32.262 0.20 1 10 59 1 MET CE C 16.751 0.20 1 11 59 1 MET CG C 31.564 0.20 1 12 59 1 MET N N 122.045 0.20 1 13 60 2 ALA H H 8.251 0.02 1 14 60 2 ALA HA H 4.236 0.02 1 15 60 2 ALA HB H 1.293 0.02 1 16 60 2 ALA CA C 52.549 0.20 1 17 60 2 ALA CB C 18.659 0.20 1 18 60 2 ALA N N 124.981 0.20 1 19 61 3 GLY H H 8.418 0.02 1 20 61 3 GLY HA2 H 3.896 0.02 1 21 61 3 GLY HA3 H 3.938 0.02 1 22 61 3 GLY CA C 45.050 0.20 1 23 61 3 GLY N N 108.104 0.20 1 24 62 4 GLY H H 8.173 0.02 1 25 62 4 GLY HA2 H 3.868 0.02 1 26 62 4 GLY HA3 H 3.927 0.02 1 27 62 4 GLY CA C 45.015 0.20 1 28 62 4 GLY N N 108.429 0.20 1 29 63 5 ALA H H 8.523 0.02 1 30 63 5 ALA HA H 4.071 0.02 1 31 63 5 ALA HB H 1.319 0.02 1 32 63 5 ALA CA C 53.758 0.20 1 33 63 5 ALA CB C 18.311 0.20 1 34 63 5 ALA N N 124.288 0.20 1 35 64 6 TRP H H 8.337 0.02 1 36 64 6 TRP HA H 4.396 0.02 1 37 64 6 TRP HB2 H 3.231 0.02 1 38 64 6 TRP HB3 H 3.317 0.02 1 39 64 6 TRP HD1 H 7.136 0.02 1 40 64 6 TRP HE1 H 10.060 0.02 1 41 64 6 TRP HZ2 H 7.411 0.02 1 42 64 6 TRP CA C 58.537 0.20 1 43 64 6 TRP CB C 28.692 0.20 1 44 64 6 TRP CD1 C 126.072 0.20 1 45 64 6 TRP CZ2 C 114.305 0.20 1 46 64 6 TRP N N 117.780 0.20 1 47 64 6 TRP NE1 N 129.260 0.20 1 48 65 7 GLY H H 8.023 0.02 1 49 65 7 GLY HA2 H 3.763 0.02 1 50 65 7 GLY HA3 H 3.520 0.02 1 51 65 7 GLY CA C 46.726 0.20 1 52 65 7 GLY N N 108.399 0.20 1 53 66 8 ARG H H 8.095 0.02 1 54 66 8 ARG HA H 4.058 0.02 1 55 66 8 ARG CA C 59.237 0.20 1 56 66 8 ARG N N 121.637 0.20 1 57 67 9 LEU H H 8.397 0.02 1 58 67 9 LEU HA H 4.310 0.02 1 59 67 9 LEU HB2 H 1.921 0.02 1 60 67 9 LEU HB3 H 1.726 0.02 1 61 67 9 LEU HD1 H 0.648 0.02 2 62 67 9 LEU HD2 H 0.803 0.02 2 63 67 9 LEU HG H 1.548 0.02 1 64 67 9 LEU CA C 58.385 0.20 1 65 67 9 LEU CB C 41.355 0.20 1 66 67 9 LEU CD1 C 23.080 0.20 1 67 67 9 LEU CD2 C 25.751 0.20 1 68 67 9 LEU CG C 26.479 0.20 1 69 67 9 LEU N N 120.350 0.20 1 70 68 10 ALA H H 8.458 0.02 1 71 68 10 ALA HA H 3.668 0.02 1 72 68 10 ALA HB H 1.267 0.02 1 73 68 10 ALA CA C 55.499 0.20 1 74 68 10 ALA CB C 17.809 0.20 1 75 68 10 ALA N N 119.859 0.20 1 76 69 11 CYS H H 7.698 0.02 1 77 69 11 CYS HA H 3.899 0.02 1 78 69 11 CYS HB2 H 2.903 0.02 1 79 69 11 CYS HB3 H 2.828 0.02 1 80 69 11 CYS CA C 62.165 0.20 1 81 69 11 CYS CB C 25.952 0.20 1 82 69 11 CYS N N 114.719 0.20 1 83 70 12 TYR H H 7.993 0.02 1 84 70 12 TYR HA H 4.051 0.02 1 85 70 12 TYR HB2 H 3.091 0.02 1 86 70 12 TYR HB3 H 2.660 0.02 1 87 70 12 TYR HD1 H 7.129 0.02 3 88 70 12 TYR HE1 H 6.784 0.02 3 89 70 12 TYR CA C 61.269 0.20 1 90 70 12 TYR CB C 38.340 0.20 1 91 70 12 TYR CD1 C 132.902 0.20 3 92 70 12 TYR CE1 C 117.855 0.20 3 93 70 12 TYR N N 117.219 0.20 1 94 71 13 LEU H H 8.413 0.02 1 95 71 13 LEU HA H 4.066 0.02 1 96 71 13 LEU HB2 H 1.159 0.02 1 97 71 13 LEU HB3 H 1.189 0.02 1 98 71 13 LEU HD1 H 0.758 0.02 2 99 71 13 LEU HD2 H 0.302 0.02 2 100 71 13 LEU HG H 1.976 0.02 1 101 71 13 LEU CA C 57.017 0.20 1 102 71 13 LEU CB C 41.007 0.20 1 103 71 13 LEU CD1 C 25.731 0.20 1 104 71 13 LEU CD2 C 22.681 0.20 1 105 71 13 LEU CG C 26.228 0.20 1 106 71 13 LEU N N 116.356 0.20 1 107 72 14 GLU H H 7.714 0.02 1 108 72 14 GLU HA H 4.183 0.02 1 109 72 14 GLU HB2 H 2.050 0.02 1 110 72 14 GLU HB3 H 2.042 0.02 1 111 72 14 GLU HG2 H 2.266 0.02 1 112 72 14 GLU HG3 H 2.325 0.02 1 113 72 14 GLU CA C 57.686 0.20 1 114 72 14 GLU CB C 29.114 0.20 1 115 72 14 GLU CG C 35.718 0.20 1 116 72 14 GLU N N 118.256 0.20 1 117 73 15 PHE H H 7.480 0.02 1 118 73 15 PHE HA H 4.401 0.02 1 119 73 15 PHE HB2 H 3.123 0.02 1 120 73 15 PHE HB3 H 3.151 0.02 1 121 73 15 PHE CA C 57.990 0.20 1 122 73 15 PHE CB C 38.201 0.20 1 123 73 15 PHE N N 116.249 0.20 1 124 74 16 LEU H H 7.131 0.02 1 125 74 16 LEU HA H 4.230 0.02 1 126 74 16 LEU HB2 H 1.774 0.02 1 127 74 16 LEU HB3 H 1.763 0.02 1 128 74 16 LEU HD1 H 0.607 0.02 2 129 74 16 LEU HD2 H 0.635 0.02 2 130 74 16 LEU HG H 1.755 0.02 1 131 74 16 LEU CA C 55.404 0.20 1 132 74 16 LEU CB C 40.358 0.20 1 133 74 16 LEU CD1 C 25.384 0.20 1 134 74 16 LEU CD2 C 23.505 0.20 1 135 74 16 LEU CG C 28.017 0.20 1 136 74 16 LEU N N 119.316 0.20 1 137 75 17 LYS H H 9.197 0.02 1 138 75 17 LYS HA H 4.322 0.02 1 139 75 17 LYS CA C 55.732 0.20 1 140 75 17 LYS CB C 32.842 0.20 1 141 75 17 LYS N N 122.526 0.20 1 142 76 18 LYS H H 9.135 0.02 1 143 76 18 LYS HA H 3.990 0.02 1 144 76 18 LYS HB2 H 1.959 0.02 1 145 76 18 LYS HB3 H 1.818 0.02 1 146 76 18 LYS HD2 H 1.722 0.02 1 147 76 18 LYS HD3 H 1.734 0.02 1 148 76 18 LYS HE2 H 3.047 0.02 1 149 76 18 LYS HE3 H 3.053 0.02 1 150 76 18 LYS HG2 H 1.576 0.02 1 151 76 18 LYS HG3 H 1.493 0.02 1 152 76 18 LYS CA C 60.351 0.20 1 153 76 18 LYS CB C 31.380 0.20 1 154 76 18 LYS CD C 28.541 0.20 1 155 76 18 LYS CE C 41.720 0.20 1 156 76 18 LYS CG C 24.231 0.20 1 157 76 18 LYS N N 123.566 0.20 1 158 77 19 GLU H H 9.755 0.02 1 159 77 19 GLU HA H 4.108 0.02 1 160 77 19 GLU HB2 H 2.019 0.02 1 161 77 19 GLU HB3 H 2.073 0.02 1 162 77 19 GLU HG2 H 2.406 0.02 1 163 77 19 GLU HG3 H 2.388 0.02 1 164 77 19 GLU CA C 59.584 0.20 1 165 77 19 GLU CB C 28.109 0.20 1 166 77 19 GLU CG C 36.090 0.20 1 167 77 19 GLU N N 117.849 0.20 1 168 78 20 GLU H H 6.963 0.02 1 169 78 20 GLU HA H 4.266 0.02 1 170 78 20 GLU CA C 57.792 0.20 1 171 78 20 GLU CB C 29.998 0.20 1 172 78 20 GLU N N 119.568 0.20 1 173 79 21 LEU H H 8.673 0.02 1 174 79 21 LEU HA H 4.113 0.02 1 175 79 21 LEU HB2 H 1.944 0.02 1 176 79 21 LEU HB3 H 1.530 0.02 1 177 79 21 LEU HD1 H 0.688 0.02 2 178 79 21 LEU HD2 H 0.881 0.02 2 179 79 21 LEU HG H 1.634 0.02 1 180 79 21 LEU CA C 57.655 0.20 1 181 79 21 LEU CB C 40.567 0.20 1 182 79 21 LEU CD1 C 24.455 0.20 1 183 79 21 LEU CD2 C 23.603 0.20 1 184 79 21 LEU CG C 26.582 0.20 1 185 79 21 LEU N N 122.000 0.20 1 186 80 22 LYS H H 7.670 0.02 1 187 80 22 LYS HA H 4.058 0.02 1 188 80 22 LYS HB2 H 1.947 0.02 1 189 80 22 LYS HB3 H 1.928 0.02 1 190 80 22 LYS HD2 H 1.720 0.02 1 191 80 22 LYS HD3 H 1.706 0.02 1 192 80 22 LYS HE2 H 2.942 0.02 1 193 80 22 LYS HE3 H 2.924 0.02 1 194 80 22 LYS HG2 H 1.529 0.02 1 195 80 22 LYS HG3 H 1.341 0.02 1 196 80 22 LYS CA C 59.951 0.20 1 197 80 22 LYS CB C 31.868 0.20 1 198 80 22 LYS CD C 28.584 0.20 1 199 80 22 LYS CE C 41.504 0.20 1 200 80 22 LYS CG C 24.187 0.20 1 201 80 22 LYS N N 120.429 0.20 1 202 81 23 GLU H H 7.678 0.02 1 203 81 23 GLU HA H 4.086 0.02 1 204 81 23 GLU HB2 H 2.166 0.02 1 205 81 23 GLU HB3 H 2.179 0.02 1 206 81 23 GLU HG2 H 2.365 0.02 1 207 81 23 GLU HG3 H 2.356 0.02 1 208 81 23 GLU CA C 59.418 0.20 1 209 81 23 GLU CB C 29.293 0.20 1 210 81 23 GLU CG C 34.844 0.20 1 211 81 23 GLU N N 121.203 0.20 1 212 82 24 PHE H H 9.018 0.02 1 213 82 24 PHE HA H 4.212 0.02 1 214 82 24 PHE HB2 H 3.192 0.02 1 215 82 24 PHE HB3 H 3.437 0.02 1 216 82 24 PHE HD1 H 7.183 0.02 3 217 82 24 PHE HE1 H 6.864 0.02 3 218 82 24 PHE HZ H 6.605 0.02 1 219 82 24 PHE CA C 60.924 0.20 1 220 82 24 PHE CB C 39.593 0.20 1 221 82 24 PHE CD1 C 131.947 0.20 3 222 82 24 PHE CE1 C 131.400 0.20 3 223 82 24 PHE CZ C 128.287 0.20 1 224 82 24 PHE N N 119.150 0.20 1 225 83 25 GLN H H 7.663 0.02 1 226 83 25 GLN HA H 3.813 0.02 1 227 83 25 GLN HB2 H 2.279 0.02 1 228 83 25 GLN HB3 H 2.256 0.02 1 229 83 25 GLN HG2 H 2.907 0.02 1 230 83 25 GLN HG3 H 2.939 0.02 1 231 83 25 GLN CA C 59.511 0.20 1 232 83 25 GLN CB C 30.684 0.20 1 233 83 25 GLN CG C 36.532 0.20 1 234 83 25 GLN N N 114.746 0.20 1 235 84 26 LEU H H 7.881 0.02 1 236 84 26 LEU HA H 4.058 0.02 1 237 84 26 LEU HB2 H 1.836 0.02 1 238 84 26 LEU HB3 H 1.624 0.02 1 239 84 26 LEU HD1 H 0.877 0.02 2 240 84 26 LEU HD2 H 0.846 0.02 2 241 84 26 LEU HG H 1.703 0.02 1 242 84 26 LEU CA C 57.819 0.20 1 243 84 26 LEU CB C 41.402 0.20 1 244 84 26 LEU CD1 C 24.560 0.20 1 245 84 26 LEU CD2 C 23.402 0.20 1 246 84 26 LEU CG C 26.470 0.20 1 247 84 26 LEU N N 122.009 0.20 1 248 85 27 LEU H H 8.479 0.02 1 249 85 27 LEU HA H 3.978 0.02 1 250 85 27 LEU HB2 H 1.264 0.02 1 251 85 27 LEU HB3 H 1.739 0.02 1 252 85 27 LEU HD1 H 0.826 0.02 2 253 85 27 LEU HD2 H 0.869 0.02 2 254 85 27 LEU HG H 1.791 0.02 1 255 85 27 LEU CA C 57.338 0.20 1 256 85 27 LEU CB C 41.750 0.20 1 257 85 27 LEU CD1 C 22.119 0.20 1 258 85 27 LEU CD2 C 25.421 0.20 1 259 85 27 LEU CG C 26.641 0.20 1 260 85 27 LEU N N 120.096 0.20 1 261 86 28 LEU H H 7.747 0.02 1 262 86 28 LEU HA H 3.806 0.02 1 263 86 28 LEU HB2 H 1.396 0.02 1 264 86 28 LEU HB3 H 1.276 0.02 1 265 86 28 LEU HD1 H 0.361 0.02 2 266 86 28 LEU HD2 H 0.526 0.02 2 267 86 28 LEU HG H 1.271 0.02 1 268 86 28 LEU CA C 57.776 0.20 1 269 86 28 LEU CB C 41.332 0.20 1 270 86 28 LEU CD1 C 26.998 0.20 1 271 86 28 LEU CD2 C 23.771 0.20 1 272 86 28 LEU CG C 26.986 0.20 1 273 86 28 LEU N N 120.243 0.20 1 274 87 29 ALA H H 7.686 0.02 1 275 87 29 ALA HA H 4.086 0.02 1 276 87 29 ALA HB H 1.474 0.02 1 277 87 29 ALA CA C 54.137 0.20 1 278 87 29 ALA CB C 17.740 0.20 1 279 87 29 ALA N N 121.496 0.20 1 280 88 30 ASN H H 7.856 0.02 1 281 88 30 ASN HA H 4.512 0.02 1 282 88 30 ASN HB2 H 2.818 0.02 1 283 88 30 ASN HB3 H 2.806 0.02 1 284 88 30 ASN HD21 H 7.592 0.02 1 285 88 30 ASN HD22 H 6.887 0.02 1 286 88 30 ASN CA C 54.480 0.20 1 287 88 30 ASN CB C 38.039 0.20 1 288 88 30 ASN N N 115.794 0.20 1 289 88 30 ASN ND2 N 111.940 0.20 1 290 89 31 LYS H H 7.868 0.02 1 291 89 31 LYS HA H 4.147 0.02 1 292 89 31 LYS HB2 H 1.782 0.02 1 293 89 31 LYS HB3 H 1.789 0.02 1 294 89 31 LYS HD2 H 1.530 0.02 1 295 89 31 LYS HD3 H 1.538 0.02 1 296 89 31 LYS HE2 H 2.724 0.02 1 297 89 31 LYS HE3 H 2.767 0.02 1 298 89 31 LYS HG2 H 1.323 0.02 1 299 89 31 LYS HG3 H 1.391 0.02 1 300 89 31 LYS CA C 56.808 0.20 1 301 89 31 LYS CB C 31.880 0.20 1 302 89 31 LYS CD C 28.138 0.20 1 303 89 31 LYS CE C 41.661 0.20 1 304 89 31 LYS CG C 24.118 0.20 1 305 89 31 LYS N N 120.220 0.20 1 306 90 32 ALA H H 8.088 0.02 1 307 90 32 ALA HA H 4.112 0.02 1 308 90 32 ALA HB H 1.257 0.02 1 309 90 32 ALA CA C 52.773 0.20 1 310 90 32 ALA CB C 18.684 0.20 1 311 90 32 ALA N N 122.068 0.20 1 312 91 33 HIS H H 8.008 0.02 1 313 91 33 HIS HA H 4.599 0.02 1 314 91 33 HIS HB2 H 3.147 0.02 1 315 91 33 HIS HB3 H 3.238 0.02 1 316 91 33 HIS CA C 55.787 0.20 1 317 91 33 HIS CB C 29.223 0.20 1 318 91 33 HIS N N 116.596 0.20 1 319 92 34 SER H H 8.241 0.02 1 320 92 34 SER HA H 4.396 0.02 1 321 92 34 SER HB2 H 3.857 0.02 1 322 92 34 SER HB3 H 3.836 0.02 1 323 92 34 SER CA C 58.417 0.20 1 324 92 34 SER CB C 63.312 0.20 1 325 92 34 SER N N 116.413 0.20 1 326 93 35 ARG H H 8.445 0.02 1 327 93 35 ARG HA H 4.400 0.02 1 328 93 35 ARG HB2 H 1.760 0.02 1 329 93 35 ARG HB3 H 1.881 0.02 1 330 93 35 ARG HD2 H 3.162 0.02 1 331 93 35 ARG HD3 H 3.152 0.02 1 332 93 35 ARG HG2 H 1.619 0.02 1 333 93 35 ARG HG3 H 1.628 0.02 1 334 93 35 ARG CA C 56.029 0.20 1 335 93 35 ARG CB C 30.197 0.20 1 336 93 35 ARG CD C 42.911 0.20 1 337 93 35 ARG CG C 26.681 0.20 1 338 93 35 ARG N N 122.581 0.20 1 339 94 36 SER H H 8.363 0.02 1 340 94 36 SER HA H 4.485 0.02 1 341 94 36 SER HB2 H 3.832 0.02 1 342 94 36 SER HB3 H 3.905 0.02 1 343 94 36 SER CA C 58.123 0.20 1 344 94 36 SER CB C 63.463 0.20 1 345 94 36 SER N N 116.541 0.20 1 346 95 37 SER H H 8.439 0.02 1 347 95 37 SER HA H 4.476 0.02 1 348 95 37 SER HB2 H 3.898 0.02 1 349 95 37 SER HB3 H 3.845 0.02 1 350 95 37 SER CA C 58.400 0.20 1 351 95 37 SER CB C 63.324 0.20 1 352 95 37 SER N N 118.035 0.20 1 353 96 38 SER H H 8.368 0.02 1 354 96 38 SER HA H 4.457 0.02 1 355 96 38 SER HB2 H 3.835 0.02 1 356 96 38 SER HB3 H 3.899 0.02 1 357 96 38 SER CA C 58.355 0.20 1 358 96 38 SER CB C 63.624 0.20 1 359 96 38 SER N N 117.191 0.20 1 360 97 39 GLY H H 8.334 0.02 1 361 97 39 GLY HA2 H 3.899 0.02 1 362 97 39 GLY HA3 H 3.967 0.02 1 363 97 39 GLY CA C 44.998 0.20 1 364 97 39 GLY N N 110.617 0.20 1 365 98 40 GLU H H 8.233 0.02 1 366 98 40 GLU HA H 4.318 0.02 1 367 98 40 GLU HB2 H 2.007 0.02 1 368 98 40 GLU HB3 H 1.855 0.02 1 369 98 40 GLU HG2 H 2.190 0.02 1 370 98 40 GLU HG3 H 2.208 0.02 1 371 98 40 GLU CA C 56.068 0.20 1 372 98 40 GLU CB C 29.629 0.20 1 373 98 40 GLU CG C 35.711 0.20 1 374 98 40 GLU N N 120.369 0.20 1 375 99 41 THR H H 8.320 0.02 1 376 99 41 THR HA H 4.524 0.02 1 377 99 41 THR HB H 4.074 0.02 1 378 99 41 THR HG2 H 1.182 0.02 1 379 99 41 THR CA C 59.596 0.20 1 380 99 41 THR CB C 69.449 0.20 1 381 99 41 THR CG2 C 20.876 0.20 1 382 99 41 THR N N 118.286 0.20 1 383 100 42 PRO HA H 4.316 0.02 1 384 100 42 PRO HB2 H 2.183 0.02 1 385 100 42 PRO HB3 H 1.780 0.02 1 386 100 42 PRO HD2 H 3.525 0.02 1 387 100 42 PRO HD3 H 3.670 0.02 1 388 100 42 PRO HG2 H 1.904 0.02 1 389 100 42 PRO HG3 H 1.925 0.02 1 390 100 42 PRO CA C 62.732 0.20 1 391 100 42 PRO CB C 31.682 0.20 1 392 100 42 PRO CD C 50.196 0.20 1 393 100 42 PRO CG C 26.913 0.20 1 394 101 43 ALA H H 8.417 0.02 1 395 101 43 ALA HA H 4.205 0.02 1 396 101 43 ALA HB H 1.297 0.02 1 397 101 43 ALA CA C 52.133 0.20 1 398 101 43 ALA CB C 18.569 0.20 1 399 101 43 ALA N N 124.817 0.20 1 400 102 44 GLN H H 8.314 0.02 1 401 102 44 GLN HA H 4.537 0.02 1 402 102 44 GLN HB2 H 1.791 0.02 1 403 102 44 GLN HB3 H 1.962 0.02 1 404 102 44 GLN HE21 H 7.535 0.02 1 405 102 44 GLN HE22 H 6.792 0.02 1 406 102 44 GLN HG2 H 2.258 0.02 1 407 102 44 GLN HG3 H 2.270 0.02 1 408 102 44 GLN CA C 52.936 0.20 1 409 102 44 GLN CB C 28.527 0.20 1 410 102 44 GLN CG C 32.973 0.20 1 411 102 44 GLN N N 120.466 0.20 1 412 102 44 GLN NE2 N 112.610 0.20 1 413 103 45 PRO HA H 4.353 0.02 1 414 103 45 PRO HB2 H 1.833 0.02 1 415 103 45 PRO HB3 H 2.248 0.02 1 416 103 45 PRO HD2 H 3.618 0.02 1 417 103 45 PRO HD3 H 3.785 0.02 1 418 103 45 PRO HG2 H 1.906 0.02 1 419 103 45 PRO HG3 H 1.952 0.02 1 420 103 45 PRO CA C 62.680 0.20 1 421 103 45 PRO CB C 31.583 0.20 1 422 103 45 PRO CD C 50.840 0.20 1 423 103 45 PRO CG C 26.979 0.20 1 424 104 46 GLU H H 8.589 0.02 1 425 104 46 GLU HA H 4.093 0.02 1 426 104 46 GLU HB2 H 1.888 0.02 1 427 104 46 GLU HB3 H 1.901 0.02 1 428 104 46 GLU HG2 H 2.199 0.02 1 429 104 46 GLU HG3 H 2.146 0.02 1 430 104 46 GLU CA C 56.662 0.20 1 431 104 46 GLU CB C 29.687 0.20 1 432 104 46 GLU CG C 35.744 0.20 1 433 104 46 GLU N N 121.832 0.20 1 434 105 47 LYS H H 8.683 0.02 1 435 105 47 LYS HA H 4.566 0.02 1 436 105 47 LYS HB2 H 1.768 0.02 1 437 105 47 LYS HB3 H 1.775 0.02 1 438 105 47 LYS HD2 H 1.532 0.02 1 439 105 47 LYS HD3 H 1.557 0.02 1 440 105 47 LYS HE2 H 2.717 0.02 1 441 105 47 LYS HE3 H 2.763 0.02 1 442 105 47 LYS HG2 H 1.362 0.02 1 443 105 47 LYS HG3 H 1.369 0.02 1 444 105 47 LYS CA C 54.854 0.20 1 445 105 47 LYS CB C 32.822 0.20 1 446 105 47 LYS CD C 28.025 0.20 1 447 105 47 LYS CE C 41.578 0.20 1 448 105 47 LYS CG C 24.234 0.20 1 449 105 47 LYS N N 122.529 0.20 1 450 106 48 THR H H 8.633 0.02 1 451 106 48 THR HA H 4.359 0.02 1 452 106 48 THR HB H 4.376 0.02 1 453 106 48 THR HG2 H 1.113 0.02 1 454 106 48 THR CA C 61.734 0.20 1 455 106 48 THR CB C 69.309 0.20 1 456 106 48 THR CG2 C 21.254 0.20 1 457 106 48 THR N N 111.792 0.20 1 458 107 49 SER H H 7.627 0.02 1 459 107 49 SER HA H 4.891 0.02 1 460 107 49 SER HB2 H 3.873 0.02 1 461 107 49 SER HB3 H 4.237 0.02 1 462 107 49 SER CA C 55.858 0.20 1 463 107 49 SER CB C 65.969 0.20 1 464 107 49 SER N N 115.354 0.20 1 465 108 50 GLY H H 9.656 0.02 1 466 108 50 GLY HA2 H 3.523 0.02 1 467 108 50 GLY HA3 H 3.579 0.02 1 468 108 50 GLY CA C 47.853 0.20 1 469 108 50 GLY N N 113.258 0.20 1 470 109 51 MET H H 9.027 0.02 1 471 109 51 MET HA H 4.065 0.02 1 472 109 51 MET HB2 H 2.048 0.02 1 473 109 51 MET HB3 H 2.150 0.02 1 474 109 51 MET HE H 2.099 0.02 1 475 109 51 MET HG2 H 2.490 0.02 1 476 109 51 MET HG3 H 2.511 0.02 1 477 109 51 MET CA C 59.055 0.20 1 478 109 51 MET CB C 31.821 0.20 1 479 109 51 MET CE C 16.155 0.20 1 480 109 51 MET CG C 31.728 0.20 1 481 109 51 MET N N 120.630 0.20 1 482 110 52 GLU H H 7.727 0.02 1 483 110 52 GLU HA H 4.069 0.02 1 484 110 52 GLU HB2 H 2.044 0.02 1 485 110 52 GLU HB3 H 2.155 0.02 1 486 110 52 GLU HG2 H 2.407 0.02 1 487 110 52 GLU HG3 H 2.395 0.02 1 488 110 52 GLU CA C 59.086 0.20 1 489 110 52 GLU CB C 30.166 0.20 1 490 110 52 GLU CG C 31.633 0.20 1 491 110 52 GLU N N 119.464 0.20 1 492 111 53 VAL H H 8.180 0.02 1 493 111 53 VAL HA H 3.672 0.02 1 494 111 53 VAL HB H 2.137 0.02 1 495 111 53 VAL HG1 H 1.031 0.02 2 496 111 53 VAL HG2 H 1.059 0.02 2 497 111 53 VAL CA C 66.570 0.20 1 498 111 53 VAL CB C 30.963 0.20 1 499 111 53 VAL CG1 C 23.315 0.20 1 500 111 53 VAL CG2 C 21.846 0.20 1 501 111 53 VAL N N 120.313 0.20 1 502 112 54 ALA H H 8.665 0.02 1 503 112 54 ALA HA H 3.849 0.02 1 504 112 54 ALA HB H 1.505 0.02 1 505 112 54 ALA CA C 55.656 0.20 1 506 112 54 ALA CB C 17.809 0.20 1 507 112 54 ALA N N 121.234 0.20 1 508 113 55 SER H H 8.216 0.02 1 509 113 55 SER CA C 61.782 0.20 1 510 113 55 SER N N 111.404 0.20 1 511 114 56 TYR H H 7.818 0.02 1 512 114 56 TYR HA H 4.351 0.02 1 513 114 56 TYR HB2 H 3.172 0.02 1 514 114 56 TYR HB3 H 3.242 0.02 1 515 114 56 TYR HD1 H 7.103 0.02 3 516 114 56 TYR HE1 H 6.779 0.02 3 517 114 56 TYR CA C 60.668 0.20 1 518 114 56 TYR CB C 37.493 0.20 1 519 114 56 TYR CD1 C 133.424 0.20 3 520 114 56 TYR CE1 C 118.062 0.20 3 521 114 56 TYR N N 122.897 0.20 1 522 115 57 LEU H H 8.536 0.02 1 523 115 57 LEU HA H 3.884 0.02 1 524 115 57 LEU HB2 H 2.182 0.02 1 525 115 57 LEU HB3 H 2.039 0.02 1 526 115 57 LEU HD1 H 0.994 0.02 2 527 115 57 LEU HD2 H 1.067 0.02 2 528 115 57 LEU HG H 1.369 0.02 1 529 115 57 LEU CA C 57.702 0.20 1 530 115 57 LEU CB C 42.376 0.20 1 531 115 57 LEU CD1 C 25.961 0.20 1 532 115 57 LEU CD2 C 23.478 0.20 1 533 115 57 LEU N N 119.470 0.20 1 534 116 58 VAL H H 8.289 0.02 1 535 116 58 VAL HA H 3.278 0.02 1 536 116 58 VAL HB H 1.873 0.02 1 537 116 58 VAL HG1 H 0.775 0.02 2 538 116 58 VAL HG2 H 0.945 0.02 2 539 116 58 VAL CA C 66.513 0.20 1 540 116 58 VAL CB C 30.963 0.20 1 541 116 58 VAL CG1 C 21.104 0.20 1 542 116 58 VAL CG2 C 23.069 0.20 1 543 116 58 VAL N N 117.991 0.20 1 544 117 59 ALA H H 7.863 0.02 1 545 117 59 ALA HA H 3.983 0.02 1 546 117 59 ALA HB H 1.402 0.02 1 547 117 59 ALA CA C 54.822 0.20 1 548 117 59 ALA CB C 17.531 0.20 1 549 117 59 ALA N N 123.142 0.20 1 550 118 60 GLN H H 7.834 0.02 1 551 118 60 GLN HA H 3.722 0.02 1 552 118 60 GLN HB3 H 1.263 0.02 1 553 118 60 GLN HE21 H 6.667 0.02 2 554 118 60 GLN HE22 H 6.667 0.02 2 555 118 60 GLN HG2 H 1.525 0.02 1 556 118 60 GLN HG3 H 1.504 0.02 1 557 118 60 GLN CA C 57.229 0.20 1 558 118 60 GLN CB C 28.388 0.20 1 559 118 60 GLN CG C 32.285 0.20 1 560 118 60 GLN N N 114.419 0.20 1 561 118 60 GLN NE2 N 111.330 0.20 1 562 119 61 TYR H H 8.055 0.02 1 563 119 61 TYR HD1 H 7.085 0.02 3 564 119 61 TYR HE1 H 6.617 0.02 3 565 119 61 TYR CA C 58.141 0.20 1 566 119 61 TYR CB C 40.068 0.20 1 567 119 61 TYR CD1 C 132.623 0.20 3 568 119 61 TYR CE1 C 117.782 0.20 3 569 119 61 TYR N N 113.233 0.20 1 570 120 62 GLY H H 8.024 0.02 1 571 120 62 GLY HA2 H 3.925 0.02 1 572 120 62 GLY HA3 H 4.562 0.02 1 573 120 62 GLY CA C 44.014 0.20 1 574 120 62 GLY N N 110.392 0.20 1 575 121 63 GLU H H 8.844 0.02 1 576 121 63 GLU HA H 3.857 0.02 1 577 121 63 GLU HB2 H 2.099 0.02 1 578 121 63 GLU HB3 H 2.113 0.02 1 579 121 63 GLU HG2 H 2.464 0.02 1 580 121 63 GLU HG3 H 2.330 0.02 1 581 121 63 GLU CA C 61.460 0.20 1 582 121 63 GLU CB C 29.780 0.20 1 583 121 63 GLU CG C 36.792 0.20 1 584 121 63 GLU N N 118.969 0.20 1 585 122 64 GLN H H 8.450 0.02 1 586 122 64 GLN HA H 4.056 0.02 1 587 122 64 GLN HB2 H 2.035 0.02 1 588 122 64 GLN HB3 H 2.124 0.02 1 589 122 64 GLN HG2 H 2.391 0.02 1 590 122 64 GLN HG3 H 2.404 0.02 1 591 122 64 GLN CA C 59.174 0.20 1 592 122 64 GLN CB C 27.970 0.20 1 593 122 64 GLN CG C 33.545 0.20 1 594 122 64 GLN N N 117.719 0.20 1 595 123 65 ARG H H 8.847 0.02 1 596 123 65 ARG HA H 4.131 0.02 1 597 123 65 ARG HB2 H 1.890 0.02 1 598 123 65 ARG HB3 H 1.919 0.02 1 599 123 65 ARG HD2 H 3.304 0.02 1 600 123 65 ARG HD3 H 3.292 0.02 1 601 123 65 ARG HG2 H 1.605 0.02 1 602 123 65 ARG HG3 H 1.684 0.02 1 603 123 65 ARG CA C 58.180 0.20 1 604 123 65 ARG CB C 28.527 0.20 1 605 123 65 ARG CD C 43.055 0.20 1 606 123 65 ARG CG C 26.906 0.20 1 607 123 65 ARG N N 119.380 0.20 1 608 124 66 ALA H H 8.287 0.02 1 609 124 66 ALA HA H 3.714 0.02 1 610 124 66 ALA HB H 1.375 0.02 1 611 124 66 ALA CA C 55.785 0.20 1 612 124 66 ALA CB C 18.714 0.20 1 613 124 66 ALA N N 119.959 0.20 1 614 125 67 TRP H H 7.687 0.02 1 615 125 67 TRP HA H 4.104 0.02 1 616 125 67 TRP HB2 H 3.379 0.02 1 617 125 67 TRP HB3 H 3.339 0.02 1 618 125 67 TRP HD1 H 7.325 0.02 1 619 125 67 TRP HE1 H 10.250 0.02 1 620 125 67 TRP CA C 60.439 0.20 1 621 125 67 TRP CB C 28.597 0.20 1 622 125 67 TRP CD1 C 127.494 0.20 1 623 125 67 TRP N N 116.489 0.20 1 624 125 67 TRP NE1 N 129.180 0.20 1 625 126 68 ASP H H 8.092 0.02 1 626 126 68 ASP HA H 4.163 0.02 1 627 126 68 ASP HB2 H 2.585 0.02 1 628 126 68 ASP HB3 H 2.699 0.02 1 629 126 68 ASP CA C 57.593 0.20 1 630 126 68 ASP CB C 40.706 0.20 1 631 126 68 ASP N N 118.121 0.20 1 632 127 69 LEU H H 8.546 0.02 1 633 127 69 LEU HA H 3.815 0.02 1 634 127 69 LEU HB2 H 1.539 0.02 1 635 127 69 LEU HB3 H 0.999 0.02 1 636 127 69 LEU HD1 H 0.431 0.02 2 637 127 69 LEU HD2 H 0.062 0.02 2 638 127 69 LEU HG H 1.321 0.02 1 639 127 69 LEU CA C 57.228 0.20 1 640 127 69 LEU CB C 41.541 0.20 1 641 127 69 LEU CD1 C 22.805 0.20 1 642 127 69 LEU CD2 C 23.949 0.20 1 643 127 69 LEU CG C 26.264 0.20 1 644 127 69 LEU N N 120.096 0.20 1 645 128 70 ALA H H 8.362 0.02 1 646 128 70 ALA HA H 3.405 0.02 1 647 128 70 ALA HB H 0.563 0.02 1 648 128 70 ALA CA C 55.371 0.20 1 649 128 70 ALA CB C 17.285 0.20 1 650 128 70 ALA N N 126.100 0.20 1 651 129 71 LEU H H 8.031 0.02 1 652 129 71 LEU HA H 3.697 0.02 1 653 129 71 LEU HB2 H 1.340 0.02 1 654 129 71 LEU HB3 H 1.392 0.02 1 655 129 71 LEU HD1 H 0.721 0.02 2 656 129 71 LEU HD2 H 0.819 0.02 2 657 129 71 LEU HG H 1.369 0.02 1 658 129 71 LEU CA C 57.905 0.20 1 659 129 71 LEU CB C 41.124 0.20 1 660 129 71 LEU CD1 C 24.656 0.20 1 661 129 71 LEU CD2 C 23.926 0.20 1 662 129 71 LEU CG C 26.893 0.20 1 663 129 71 LEU N N 117.283 0.20 1 664 130 72 HIS H H 7.691 0.02 1 665 130 72 HIS HA H 4.215 0.02 1 666 130 72 HIS HB2 H 3.090 0.02 1 667 130 72 HIS HB3 H 3.073 0.02 1 668 130 72 HIS HD2 H 7.074 0.02 1 669 130 72 HIS CA C 59.329 0.20 1 670 130 72 HIS CB C 28.875 0.20 1 671 130 72 HIS N N 115.907 0.20 1 672 131 73 THR H H 7.937 0.02 1 673 131 73 THR HA H 3.748 0.02 1 674 131 73 THR HB H 3.892 0.02 1 675 131 73 THR HG2 H 0.948 0.02 1 676 131 73 THR CA C 67.395 0.20 1 677 131 73 THR CB C 67.352 0.20 1 678 131 73 THR CG2 C 22.540 0.20 1 679 131 73 THR N N 118.603 0.20 1 680 132 74 TRP H H 9.076 0.02 1 681 132 74 TRP HA H 4.656 0.02 1 682 132 74 TRP HB2 H 3.110 0.02 1 683 132 74 TRP HB3 H 3.492 0.02 1 684 132 74 TRP HE1 H 10.410 0.02 1 685 132 74 TRP CA C 58.985 0.20 1 686 132 74 TRP CB C 28.527 0.20 1 687 132 74 TRP N N 122.870 0.20 1 688 132 74 TRP NE1 N 131.110 0.20 1 689 133 75 GLU H H 7.999 0.02 1 690 133 75 GLU HA H 3.867 0.02 1 691 133 75 GLU HB2 H 2.263 0.02 1 692 133 75 GLU HB3 H 2.080 0.02 1 693 133 75 GLU HG2 H 2.344 0.02 1 694 133 75 GLU HG3 H 2.326 0.02 1 695 133 75 GLU CA C 59.959 0.20 1 696 133 75 GLU CB C 28.457 0.20 1 697 133 75 GLU CG C 35.840 0.20 1 698 133 75 GLU N N 119.198 0.20 1 699 134 76 GLN H H 7.877 0.02 1 700 134 76 GLN HA H 4.016 0.02 1 701 134 76 GLN HB2 H 2.198 0.02 1 702 134 76 GLN HB3 H 2.177 0.02 1 703 134 76 GLN HG2 H 2.396 0.02 1 704 134 76 GLN HG3 H 2.410 0.02 1 705 134 76 GLN CA C 58.590 0.20 1 706 134 76 GLN CB C 27.784 0.20 1 707 134 76 GLN CG C 33.149 0.20 1 708 134 76 GLN N N 122.020 0.20 1 709 135 77 MET H H 8.110 0.02 1 710 135 77 MET HA H 4.174 0.02 1 711 135 77 MET HE H 1.974 0.02 1 712 135 77 MET CA C 56.883 0.20 1 713 135 77 MET CB C 35.069 0.20 1 714 135 77 MET CE C 16.887 0.20 1 715 135 77 MET N N 116.509 0.20 1 716 136 78 GLY H H 7.927 0.02 1 717 136 78 GLY HA2 H 3.835 0.02 1 718 136 78 GLY HA3 H 4.238 0.02 1 719 136 78 GLY CA C 45.298 0.20 1 720 136 78 GLY N N 106.778 0.20 1 721 137 79 LEU H H 8.126 0.02 1 722 137 79 LEU HA H 4.667 0.02 1 723 137 79 LEU HB2 H 1.467 0.02 1 724 137 79 LEU HB3 H 1.717 0.02 1 725 137 79 LEU HD1 H 0.783 0.02 2 726 137 79 LEU HD2 H 0.881 0.02 2 727 137 79 LEU HG H 1.581 0.02 1 728 137 79 LEU CA C 52.984 0.20 1 729 137 79 LEU CB C 38.710 0.20 1 730 137 79 LEU CD1 C 22.000 0.20 1 731 137 79 LEU CD2 C 25.842 0.20 1 732 137 79 LEU CG C 25.828 0.20 1 733 137 79 LEU N N 123.646 0.20 1 734 138 80 ARG H H 7.883 0.02 1 735 138 80 ARG HA H 3.939 0.02 1 736 138 80 ARG HB2 H 1.851 0.02 1 737 138 80 ARG HB3 H 1.863 0.02 1 738 138 80 ARG HD2 H 3.208 0.02 1 739 138 80 ARG HD3 H 3.222 0.02 1 740 138 80 ARG HG2 H 1.628 0.02 1 741 138 80 ARG HG3 H 1.647 0.02 1 742 138 80 ARG CA C 59.393 0.20 1 743 138 80 ARG CB C 29.641 0.20 1 744 138 80 ARG CD C 42.733 0.20 1 745 138 80 ARG CG C 27.088 0.20 1 746 138 80 ARG N N 121.654 0.20 1 747 139 81 SER H H 8.693 0.02 1 748 139 81 SER HA H 4.213 0.02 1 749 139 81 SER HB2 H 3.874 0.02 1 750 139 81 SER HB3 H 3.861 0.02 1 751 139 81 SER CA C 60.774 0.20 1 752 139 81 SER CB C 61.724 0.20 1 753 139 81 SER N N 115.600 0.20 1 754 140 82 LEU H H 7.511 0.02 1 755 140 82 LEU HA H 3.909 0.02 1 756 140 82 LEU HB2 H 1.317 0.02 1 757 140 82 LEU HB3 H 1.216 0.02 1 758 140 82 LEU HD1 H -0.163 0.02 2 759 140 82 LEU HD2 H 0.356 0.02 2 760 140 82 LEU HG H 0.838 0.02 1 761 140 82 LEU CA C 57.277 0.20 1 762 140 82 LEU CB C 41.332 0.20 1 763 140 82 LEU CD1 C 23.968 0.20 1 764 140 82 LEU CD2 C 23.803 0.20 1 765 140 82 LEU CG C 26.253 0.20 1 766 140 82 LEU N N 124.703 0.20 1 767 141 83 CYS H H 7.697 0.02 1 768 141 83 CYS HA H 4.030 0.02 1 769 141 83 CYS HB2 H 2.911 0.02 1 770 141 83 CYS HB3 H 3.050 0.02 1 771 141 83 CYS CA C 62.860 0.20 1 772 141 83 CYS CB C 26.439 0.20 1 773 141 83 CYS N N 115.439 0.20 1 774 142 84 ALA H H 7.894 0.02 1 775 142 84 ALA HA H 4.123 0.02 1 776 142 84 ALA HB H 1.426 0.02 1 777 142 84 ALA CA C 54.438 0.20 1 778 142 84 ALA CB C 17.531 0.20 1 779 142 84 ALA N N 121.189 0.20 1 780 143 85 GLN H H 7.932 0.02 1 781 143 85 GLN HA H 4.054 0.02 1 782 143 85 GLN HB2 H 2.087 0.02 1 783 143 85 GLN HB3 H 2.131 0.02 1 784 143 85 GLN HG2 H 2.389 0.02 1 785 143 85 GLN HG3 H 2.410 0.02 1 786 143 85 GLN CA C 58.032 0.20 1 787 143 85 GLN CB C 28.388 0.20 1 788 143 85 GLN CG C 33.563 0.20 1 789 143 85 GLN N N 118.465 0.20 1 790 144 86 ALA H H 8.314 0.02 1 791 144 86 ALA HA H 3.990 0.02 1 792 144 86 ALA HB H 1.321 0.02 2 793 144 86 ALA CA C 53.793 0.20 1 794 144 86 ALA CB C 18.567 0.20 1 795 144 86 ALA N N 121.803 0.20 1 796 145 87 GLN H H 7.883 0.02 1 797 145 87 GLN HA H 4.262 0.02 1 798 145 87 GLN HB2 H 2.075 0.02 1 799 145 87 GLN HB3 H 2.158 0.02 1 800 145 87 GLN HE21 H 7.317 0.02 1 801 145 87 GLN HE22 H 6.874 0.02 1 802 145 87 GLN HG2 H 2.368 0.02 1 803 145 87 GLN HG3 H 2.498 0.02 1 804 145 87 GLN CA C 56.870 0.20 1 805 145 87 GLN CB C 29.077 0.20 1 806 145 87 GLN CG C 34.004 0.20 1 807 145 87 GLN N N 115.795 0.20 1 808 145 87 GLN NE2 N 111.670 0.20 1 809 146 88 GLU H H 7.953 0.02 1 810 146 88 GLU HA H 4.174 0.02 1 811 146 88 GLU HB2 H 2.042 0.02 1 812 146 88 GLU HB3 H 2.063 0.02 1 813 146 88 GLU HG2 H 2.270 0.02 1 814 146 88 GLU HG3 H 2.335 0.02 1 815 146 88 GLU CA C 57.378 0.20 1 816 146 88 GLU CB C 29.362 0.20 1 817 146 88 GLU CG C 35.812 0.20 1 818 146 88 GLU N N 120.303 0.20 1 819 147 89 GLY H H 8.328 0.02 1 820 147 89 GLY HA2 H 3.928 0.02 1 821 147 89 GLY HA3 H 3.905 0.02 1 822 147 89 GLY CA C 45.449 0.20 1 823 147 89 GLY N N 108.890 0.20 1 824 148 90 ALA H H 8.081 0.02 1 825 148 90 ALA HA H 4.211 0.02 1 826 148 90 ALA HB H 1.309 0.02 1 827 148 90 ALA CA C 52.547 0.20 1 828 148 90 ALA CB C 18.814 0.20 1 829 148 90 ALA N N 123.245 0.20 1 830 149 91 GLY H H 8.310 0.02 1 831 149 91 GLY HA2 H 3.835 0.02 1 832 149 91 GLY HA3 H 3.850 0.02 1 833 149 91 GLY CA C 45.189 0.20 1 834 149 91 GLY N N 107.333 0.20 1 835 150 92 HIS H H 8.132 0.02 1 836 150 92 HIS HA H 4.658 0.02 1 837 150 92 HIS HB2 H 3.045 0.02 1 838 150 92 HIS HB3 H 3.163 0.02 1 839 150 92 HIS HD2 H 7.074 0.02 1 840 150 92 HIS CA C 55.515 0.20 1 841 150 92 HIS CB C 29.521 0.20 1 842 150 92 HIS N N 118.417 0.20 1 843 151 93 SER H H 8.371 0.02 1 844 151 93 SER HA H 4.477 0.02 1 845 151 93 SER HB2 H 3.901 0.02 1 846 151 93 SER HB3 H 3.831 0.02 1 847 151 93 SER CA C 58.347 0.20 1 848 151 93 SER CB C 63.243 0.20 1 849 151 93 SER N N 116.808 0.20 1 850 152 94 LEU H H 8.387 0.02 1 851 152 94 LEU HA H 4.258 0.02 1 852 152 94 LEU HB2 H 1.502 0.02 1 853 152 94 LEU HB3 H 1.535 0.02 1 854 152 94 LEU HD1 H 0.741 0.02 2 855 152 94 LEU HD2 H 0.793 0.02 2 856 152 94 LEU HG H 1.518 0.02 1 857 152 94 LEU CA C 55.125 0.20 1 858 152 94 LEU CB C 41.675 0.20 1 859 152 94 LEU CD1 C 22.934 0.20 1 860 152 94 LEU CD2 C 24.524 0.20 1 861 152 94 LEU CG C 26.483 0.20 1 862 152 94 LEU N N 123.895 0.20 1 863 153 95 GLU H H 8.239 0.02 1 864 153 95 GLU HA H 4.133 0.02 1 865 153 95 GLU HB2 H 1.828 0.02 1 866 153 95 GLU HB3 H 1.858 0.02 1 867 153 95 GLU HG2 H 2.105 0.02 1 868 153 95 GLU HG3 H 2.148 0.02 1 869 153 95 GLU CA C 56.396 0.20 1 870 153 95 GLU CB C 29.757 0.20 1 871 153 95 GLU CG C 35.664 0.20 1 872 153 95 GLU N N 120.585 0.20 1 873 154 96 HIS H H 8.279 0.02 1 874 154 96 HIS HA H 4.535 0.02 1 875 154 96 HIS HB2 H 2.955 0.02 1 876 154 96 HIS HB3 H 3.035 0.02 1 877 154 96 HIS HD2 H 6.960 0.02 1 878 154 96 HIS CA C 55.582 0.20 1 879 154 96 HIS CB C 29.501 0.20 1 880 154 96 HIS CD2 C 119.502 0.20 1 881 154 96 HIS N N 119.518 0.20 1 882 155 97 HIS H H 8.204 0.02 1 883 155 97 HIS HA H 4.408 0.02 1 884 155 97 HIS HB2 H 3.031 0.02 1 885 155 97 HIS HB3 H 3.169 0.02 1 886 155 97 HIS HD2 H 6.984 0.02 1 887 155 97 HIS CA C 57.014 0.20 1 888 155 97 HIS CB C 29.708 0.20 1 889 155 97 HIS N N 125.390 0.20 1 stop_ save_