data_15948 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the RING finger of the E3 ubiquitin ligase Arkadia (RNF111) ; _BMRB_accession_number 15948 _BMRB_flat_file_name bmr15948.str _Entry_type original _Submission_date 2008-09-10 _Accession_date 2008-09-10 _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 Kandias Nikolaos G. . 2 Chasapis Christos T. . 3 Episkopou Vasso . . 4 Bentrop Detlef . . 5 Spyroulias Georgios A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 397 "13C chemical shifts" 290 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-20 update BMRB 'add related PDB ID' 2009-01-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High yield expression and NMR characterization of Arkadia E3 ubiquitin ligase RING-H2 finger domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19032943 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kandias Nikolaos G. . 2 Chasapis Christos T. . 3 Bentrop Detlef . . 4 Episkopou Vasso . . 5 Spyroulias Georgios A. . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 378 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 498 _Page_last 502 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RING Finger monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RING Finger' $E3_ubiquitin_ligase_Arkadia 'Zinc ion, 1' $ZN 'Zinc ion, 2' $ZN stop_ _System_molecular_weight 8080 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'E3 Ubiquitin Ligase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_E3_ubiquitin_ligase_Arkadia _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E3_ubiquitin_ligase_Arkadia _Molecular_mass 7951.0 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'E3 ubiquitin ligase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MKQDGEEGTEEDTEEKCTIC LSILEEGEDVRRLPCMHLFH QVCVDQWLITNKKCPICRVD IEAQLPSES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 GLN 4 ASP 5 GLY 6 GLU 7 GLU 8 GLY 9 THR 10 GLU 11 GLU 12 ASP 13 THR 14 GLU 15 GLU 16 LYS 17 CYS 18 THR 19 ILE 20 CYS 21 LEU 22 SER 23 ILE 24 LEU 25 GLU 26 GLU 27 GLY 28 GLU 29 ASP 30 VAL 31 ARG 32 ARG 33 LEU 34 PRO 35 CYS 36 MET 37 HIS 38 LEU 39 PHE 40 HIS 41 GLN 42 VAL 43 CYS 44 VAL 45 ASP 46 GLN 47 TRP 48 LEU 49 ILE 50 THR 51 ASN 52 LYS 53 LYS 54 CYS 55 PRO 56 ILE 57 CYS 58 ARG 59 VAL 60 ASP 61 ILE 62 GLU 63 ALA 64 GLN 65 LEU 66 PRO 67 SER 68 GLU 69 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KIZ "Solution Structure Of Arkadia Ring-h2 Finger Domain" 98.55 69 100.00 100.00 2.20e-40 DBJ BAC04531 "unnamed protein product [Homo sapiens]" 98.55 370 100.00 100.00 6.35e-40 DBJ BAC29394 "unnamed protein product [Mus musculus]" 98.55 981 100.00 100.00 3.50e-38 DBJ BAC33245 "unnamed protein product [Mus musculus]" 98.55 981 100.00 100.00 2.94e-38 DBJ BAD18471 "unnamed protein product [Homo sapiens]" 98.55 994 98.53 100.00 4.50e-38 DBJ BAD18633 "unnamed protein product [Homo sapiens]" 98.55 602 100.00 100.00 8.09e-40 EMBL CAB75669 "hypothetical protein [Homo sapiens]" 98.55 178 100.00 100.00 1.63e-40 EMBL CAD98031 "hypothetical protein [Homo sapiens]" 98.55 986 98.53 98.53 2.30e-37 EMBL CAH93440 "hypothetical protein [Pongo abelii]" 98.55 986 100.00 100.00 2.19e-38 GB AAH10369 "RNF111 protein [Homo sapiens]" 98.55 137 100.00 100.00 2.31e-40 GB AAH20984 "RNF111 protein, partial [Homo sapiens]" 98.55 441 100.00 100.00 1.51e-40 GB AAH54842 "Rnf111 protein, partial [Mus musculus]" 98.55 185 100.00 100.00 2.13e-40 GB AAH60862 "Ring finger protein 111 [Homo sapiens]" 98.55 985 100.00 100.00 2.79e-38 GB AAH69835 "Rnf111 protein [Mus musculus]" 98.55 981 100.00 100.00 3.50e-38 REF NP_001095709 "E3 ubiquitin-protein ligase Arkadia [Bos taurus]" 98.55 994 100.00 100.00 2.84e-38 REF NP_001100306 "E3 ubiquitin-protein ligase Arkadia [Rattus norvegicus]" 98.55 987 100.00 100.00 2.19e-38 REF NP_001124565 "E3 ubiquitin-protein ligase Arkadia [Pongo abelii]" 98.55 986 100.00 100.00 2.19e-38 REF NP_001186680 "E3 ubiquitin-protein ligase Arkadia [Gallus gallus]" 98.55 985 100.00 100.00 1.27e-38 REF NP_001257457 "E3 ubiquitin-protein ligase Arkadia isoform 1 [Homo sapiens]" 98.55 995 100.00 100.00 2.69e-38 SP Q5R476 "RecName: Full=E3 ubiquitin-protein ligase Arkadia; AltName: Full=RING finger protein 111" 98.55 986 100.00 100.00 2.19e-38 SP Q6ZNA4 "RecName: Full=E3 ubiquitin-protein ligase Arkadia; AltName: Full=RING finger protein 111" 98.55 994 100.00 100.00 2.71e-38 SP Q99ML9 "RecName: Full=E3 ubiquitin-protein ligase Arkadia; AltName: Full=RING finger protein 111" 98.55 989 100.00 100.00 3.29e-38 TPG DAA25343 "TPA: ring finger protein 111 [Bos taurus]" 98.55 994 100.00 100.00 2.84e-38 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E3_ubiquitin_ligase_Arkadia Mouse 10090 Eukaryota Metazoa Mus musculus 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 $E3_ubiquitin_ligase_Arkadia 'recombinant technology' . Escherichia coli BL21 pGex-4T.1 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 $assembly 1.0 mM '[U-98% 13C; U-98% 15N]' Pi 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HDarom_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HDarom' _Sample_label $sample_1 save_ save_2D_2J-edited_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 2J-edited 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _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 'ionic strength' 50 . mM pH 6.9 0.2 pH pressure 1 . atm temperature 298 0.5 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '2D (HB)CB(CGCD)HDarom' '2D 2J-edited 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RING Finger' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.380 0.020 1 2 1 1 MET HB2 H 1.907 0.020 1 3 1 1 MET HB3 H 1.907 0.020 1 4 1 1 MET C C 176.094 0.3 1 5 1 1 MET CA C 55.590 0.3 1 6 1 1 MET CB C 32.129 0.3 1 7 2 2 LYS H H 8.411 0.020 1 8 2 2 LYS HA H 4.188 0.020 1 9 2 2 LYS HB2 H 1.688 0.020 2 10 2 2 LYS HB3 H 1.633 0.020 2 11 2 2 LYS HD2 H 1.541 0.020 1 12 2 2 LYS HD3 H 1.541 0.020 1 13 2 2 LYS HE2 H 2.862 0.020 1 14 2 2 LYS HE3 H 2.862 0.020 1 15 2 2 LYS HG2 H 1.278 0.020 1 16 2 2 LYS HG3 H 1.278 0.020 1 17 2 2 LYS C C 176.533 0.3 1 18 2 2 LYS CA C 56.333 0.3 1 19 2 2 LYS CB C 32.916 0.3 1 20 2 2 LYS CD C 29.074 0.3 1 21 2 2 LYS CE C 42.182 0.3 1 22 2 2 LYS CG C 24.705 0.3 1 23 2 2 LYS N N 123.055 0.3 1 24 3 3 GLN H H 8.572 0.020 1 25 3 3 GLN HA H 4.200 0.020 1 26 3 3 GLN HB2 H 1.886 0.020 1 27 3 3 GLN HB3 H 1.886 0.020 1 28 3 3 GLN HG2 H 2.232 0.020 1 29 3 3 GLN HG3 H 2.232 0.020 1 30 3 3 GLN C C 175.676 0.3 1 31 3 3 GLN CA C 55.705 0.3 1 32 3 3 GLN CB C 29.325 0.3 1 33 3 3 GLN CG C 33.231 0.3 1 34 3 3 GLN N N 122.171 0.3 1 35 4 4 ASP H H 8.441 0.020 1 36 4 4 ASP HA H 4.449 0.020 1 37 4 4 ASP HB2 H 2.548 0.020 1 38 4 4 ASP HB3 H 2.548 0.020 1 39 4 4 ASP C C 176.699 0.3 1 40 4 4 ASP CA C 54.723 0.3 1 41 4 4 ASP CB C 40.963 0.3 1 42 4 4 ASP N N 121.504 0.3 1 43 5 5 GLY H H 8.390 0.020 1 44 5 5 GLY HA2 H 3.842 0.020 1 45 5 5 GLY HA3 H 3.842 0.020 1 46 5 5 GLY C C 174.240 0.3 1 47 5 5 GLY CA C 45.360 0.3 1 48 5 5 GLY N N 109.485 0.3 1 49 6 6 GLU H H 8.207 0.020 1 50 6 6 GLU HA H 4.188 0.020 1 51 6 6 GLU HB2 H 1.951 0.020 1 52 6 6 GLU HB3 H 1.951 0.020 1 53 6 6 GLU HG2 H 1.947 0.020 1 54 6 6 GLU HG3 H 1.947 0.020 1 55 6 6 GLU C C 176.598 0.3 1 56 6 6 GLU CA C 56.314 0.3 1 57 6 6 GLU CB C 30.305 0.3 1 58 6 6 GLU CG C 36.380 0.3 1 59 6 6 GLU N N 120.389 0.3 1 60 7 7 GLU H H 8.622 0.020 1 61 7 7 GLU HA H 4.176 0.020 1 62 7 7 GLU HB2 H 1.877 0.020 1 63 7 7 GLU HB3 H 1.877 0.020 1 64 7 7 GLU HG2 H 2.139 0.020 1 65 7 7 GLU HG3 H 2.139 0.020 1 66 7 7 GLU C C 177.021 0.3 1 67 7 7 GLU CA C 56.869 0.3 1 68 7 7 GLU CB C 30.144 0.3 1 69 7 7 GLU CG C 36.360 0.3 1 70 7 7 GLU N N 122.143 0.3 1 71 8 8 GLY H H 8.526 0.020 1 72 8 8 GLY HA2 H 3.906 0.020 1 73 8 8 GLY HA3 H 3.906 0.020 1 74 8 8 GLY C C 174.240 0.3 1 75 8 8 GLY CA C 45.273 0.3 1 76 8 8 GLY N N 110.257 0.3 1 77 9 9 THR H H 8.100 0.020 1 78 9 9 THR HA H 4.192 0.020 1 79 9 9 THR HB H 4.133 0.020 1 80 9 9 THR HG2 H 1.153 0.020 1 81 9 9 THR C C 174.663 0.3 1 82 9 9 THR CA C 61.560 0.3 1 83 9 9 THR CB C 69.920 0.3 1 84 9 9 THR CG2 C 21.601 0.3 1 85 9 9 THR N N 113.245 0.3 1 86 10 10 GLU H H 8.603 0.020 1 87 10 10 GLU HA H 4.267 0.020 1 88 10 10 GLU HB2 H 1.825 0.020 1 89 10 10 GLU HB3 H 1.825 0.020 1 90 10 10 GLU HG2 H 2.145 0.020 1 91 10 10 GLU HG3 H 2.145 0.020 1 92 10 10 GLU CA C 56.605 0.3 1 93 10 10 GLU CB C 30.081 0.3 1 94 10 10 GLU CG C 36.367 0.3 1 95 10 10 GLU N N 123.301 0.3 1 96 11 11 GLU HA H 4.158 0.020 1 97 11 11 GLU HB2 H 1.849 0.020 1 98 11 11 GLU HB3 H 1.849 0.020 1 99 11 11 GLU HG2 H 2.137 0.020 1 100 11 11 GLU HG3 H 2.137 0.020 1 101 11 11 GLU C C 176.130 0.3 1 102 11 11 GLU CA C 56.483 0.3 1 103 11 11 GLU CB C 30.338 0.3 1 104 11 11 GLU CG C 36.373 0.3 1 105 12 12 ASP H H 8.456 0.020 1 106 12 12 ASP HA H 4.555 0.020 1 107 12 12 ASP HB2 H 2.509 0.020 1 108 12 12 ASP HB3 H 2.509 0.020 1 109 12 12 ASP C C 176.416 0.3 1 110 12 12 ASP CA C 54.237 0.3 1 111 12 12 ASP CB C 41.061 0.3 1 112 12 12 ASP N N 121.997 0.3 1 113 13 13 THR H H 8.170 0.020 1 114 13 13 THR HA H 4.136 0.020 1 115 13 13 THR HB H 4.133 0.020 1 116 13 13 THR HG2 H 1.153 0.020 1 117 13 13 THR C C 174.510 0.3 1 118 13 13 THR CA C 61.696 0.3 1 119 13 13 THR CB C 69.634 0.3 1 120 13 13 THR CG2 C 21.715 0.3 1 121 13 13 THR N N 114.262 0.3 1 122 14 14 GLU H H 8.346 0.020 1 123 14 14 GLU HA H 4.165 0.020 1 124 14 14 GLU HB2 H 1.815 0.020 1 125 14 14 GLU HB3 H 1.815 0.020 1 126 14 14 GLU HG2 H 2.127 0.020 1 127 14 14 GLU HG3 H 2.127 0.020 1 128 14 14 GLU C C 175.878 0.3 1 129 14 14 GLU CA C 56.336 0.3 1 130 14 14 GLU CB C 30.288 0.3 1 131 14 14 GLU CG C 36.382 0.3 1 132 14 14 GLU N N 122.877 0.3 1 133 15 15 GLU H H 8.552 0.020 1 134 15 15 GLU HA H 4.180 0.020 1 135 15 15 GLU HB2 H 1.797 0.020 1 136 15 15 GLU HB3 H 1.797 0.020 1 137 15 15 GLU HG2 H 2.091 0.020 1 138 15 15 GLU HG3 H 2.091 0.020 1 139 15 15 GLU C C 175.306 0.3 1 140 15 15 GLU CA C 56.381 0.3 1 141 15 15 GLU CB C 30.697 0.3 1 142 15 15 GLU CG C 36.336 0.3 1 143 15 15 GLU N N 122.703 0.3 1 144 16 16 LYS H H 8.204 0.020 1 145 16 16 LYS HA H 4.443 0.020 1 146 16 16 LYS HB2 H 1.261 0.020 1 147 16 16 LYS HB3 H 1.261 0.020 1 148 16 16 LYS HD2 H 1.335 0.020 1 149 16 16 LYS HD3 H 1.335 0.020 1 150 16 16 LYS HE2 H 2.711 0.020 1 151 16 16 LYS HE3 H 2.711 0.020 1 152 16 16 LYS HG2 H 1.059 0.020 2 153 16 16 LYS HG3 H 0.909 0.020 2 154 16 16 LYS C C 175.131 0.3 1 155 16 16 LYS CA C 54.542 0.3 1 156 16 16 LYS CB C 35.183 0.3 1 157 16 16 LYS CD C 29.289 0.3 1 158 16 16 LYS CE C 41.992 0.3 1 159 16 16 LYS CG C 24.943 0.3 1 160 16 16 LYS N N 120.212 0.3 1 161 17 17 CYS H H 8.386 0.020 1 162 17 17 CYS HA H 4.345 0.020 1 163 17 17 CYS HB2 H 3.434 0.020 2 164 17 17 CYS HB3 H 2.208 0.020 2 165 17 17 CYS C C 177.508 0.3 1 166 17 17 CYS CA C 58.469 0.3 1 167 17 17 CYS CB C 31.254 0.3 1 168 17 17 CYS N N 124.607 0.3 1 169 18 18 THR H H 8.971 0.020 1 170 18 18 THR HA H 3.857 0.020 1 171 18 18 THR HB H 4.050 0.020 1 172 18 18 THR HG2 H 1.050 0.020 1 173 18 18 THR C C 174.171 0.3 1 174 18 18 THR CA C 65.333 0.3 1 175 18 18 THR CB C 68.464 0.3 1 176 18 18 THR CG2 C 22.003 0.3 1 177 18 18 THR N N 122.470 0.3 1 178 19 19 ILE H H 8.165 0.020 1 179 19 19 ILE HA H 3.746 0.020 1 180 19 19 ILE HB H 1.708 0.020 1 181 19 19 ILE HD1 H 0.098 0.020 1 182 19 19 ILE HG12 H 0.273 0.020 1 183 19 19 ILE HG13 H 0.273 0.020 1 184 19 19 ILE HG2 H 0.924 0.020 1 185 19 19 ILE C C 176.309 0.3 1 186 19 19 ILE CA C 64.557 0.3 1 187 19 19 ILE CB C 38.495 0.3 1 188 19 19 ILE CD1 C 13.030 0.3 1 189 19 19 ILE CG1 C 28.301 0.3 1 190 19 19 ILE CG2 C 16.758 0.3 1 191 19 19 ILE N N 120.855 0.3 1 192 20 20 CYS H H 7.609 0.020 1 193 20 20 CYS HA H 4.789 0.020 1 194 20 20 CYS HB2 H 3.192 0.020 2 195 20 20 CYS HB3 H 3.042 0.020 2 196 20 20 CYS C C 176.159 0.3 1 197 20 20 CYS CA C 58.326 0.3 1 198 20 20 CYS CB C 31.458 0.3 1 199 20 20 CYS N N 115.742 0.3 1 200 21 21 LEU H H 8.317 0.020 1 201 21 21 LEU HA H 3.880 0.020 1 202 21 21 LEU HB2 H 2.050 0.020 2 203 21 21 LEU HB3 H 1.572 0.020 2 204 21 21 LEU HD1 H 0.782 0.020 1 205 21 21 LEU HD2 H 0.705 0.020 1 206 21 21 LEU HG H 1.337 0.020 1 207 21 21 LEU C C 175.838 0.3 1 208 21 21 LEU CA C 56.904 0.3 1 209 21 21 LEU CB C 38.286 0.3 1 210 21 21 LEU CD1 C 25.163 0.3 1 211 21 21 LEU CD2 C 23.159 0.3 1 212 21 21 LEU CG C 27.215 0.3 1 213 21 21 LEU N N 120.325 0.3 1 214 22 22 SER H H 8.546 0.020 1 215 22 22 SER HA H 3.950 0.020 1 216 22 22 SER HB2 H 4.780 0.020 1 217 22 22 SER HB3 H 4.780 0.020 1 218 22 22 SER C C 173.588 0.3 1 219 22 22 SER CA C 57.973 0.3 1 220 22 22 SER CB C 64.677 0.3 1 221 22 22 SER N N 116.313 0.3 1 222 23 23 ILE H H 8.357 0.020 1 223 23 23 ILE HA H 3.916 0.020 1 224 23 23 ILE HB H 1.713 0.020 1 225 23 23 ILE HD1 H 0.710 0.020 1 226 23 23 ILE HG12 H 1.411 0.020 2 227 23 23 ILE HG13 H 1.034 0.020 2 228 23 23 ILE HG2 H 0.759 0.020 1 229 23 23 ILE C C 175.409 0.3 1 230 23 23 ILE CA C 61.941 0.3 1 231 23 23 ILE CB C 38.827 0.3 1 232 23 23 ILE CD1 C 13.305 0.3 1 233 23 23 ILE CG1 C 28.185 0.3 1 234 23 23 ILE CG2 C 17.752 0.3 1 235 23 23 ILE N N 121.751 0.3 1 236 24 24 LEU H H 7.999 0.020 1 237 24 24 LEU HA H 4.148 0.020 1 238 24 24 LEU HB2 H 1.341 0.020 2 239 24 24 LEU HB3 H 0.954 0.020 2 240 24 24 LEU HD1 H -0.069 0.020 1 241 24 24 LEU HD2 H -0.069 0.020 1 242 24 24 LEU HG H 1.023 0.020 1 243 24 24 LEU C C 175.645 0.3 1 244 24 24 LEU CA C 53.974 0.3 1 245 24 24 LEU CB C 41.149 0.3 1 246 24 24 LEU CD1 C 23.799 0.3 1 247 24 24 LEU CG C 26.233 0.3 1 248 24 24 LEU N N 125.753 0.3 1 249 25 25 GLU H H 8.972 0.020 1 250 25 25 GLU HA H 4.336 0.020 1 251 25 25 GLU HB2 H 1.904 0.020 2 252 25 25 GLU HB3 H 1.627 0.020 2 253 25 25 GLU HG2 H 2.181 0.020 2 254 25 25 GLU HG3 H 2.075 0.020 2 255 25 25 GLU C C 176.930 0.3 1 256 25 25 GLU CA C 54.979 0.3 1 257 25 25 GLU CB C 31.371 0.3 1 258 25 25 GLU CG C 36.201 0.3 1 259 25 25 GLU N N 125.791 0.3 1 260 26 26 GLU H H 8.792 0.020 1 261 26 26 GLU HA H 3.933 0.020 1 262 26 26 GLU HB2 H 1.860 0.020 1 263 26 26 GLU HB3 H 1.860 0.020 1 264 26 26 GLU HG2 H 2.148 0.020 1 265 26 26 GLU HG3 H 2.148 0.020 1 266 26 26 GLU C C 177.422 0.3 1 267 26 26 GLU CA C 58.232 0.3 1 268 26 26 GLU CB C 29.236 0.3 1 269 26 26 GLU CG C 36.084 0.3 1 270 26 26 GLU N N 123.744 0.3 1 271 27 27 GLY H H 8.748 0.020 1 272 27 27 GLY HA2 H 4.140 0.020 2 273 27 27 GLY HA3 H 3.663 0.020 2 274 27 27 GLY C C 174.917 0.3 1 275 27 27 GLY CA C 45.122 0.3 1 276 27 27 GLY N N 112.993 0.3 1 277 28 28 GLU H H 7.720 0.020 1 278 28 28 GLU HA H 4.273 0.020 1 279 28 28 GLU HB2 H 2.224 0.020 2 280 28 28 GLU HB3 H 1.867 0.020 2 281 28 28 GLU HG2 H 2.146 0.020 1 282 28 28 GLU HG3 H 2.146 0.020 1 283 28 28 GLU C C 176.352 0.3 1 284 28 28 GLU CA C 56.346 0.3 1 285 28 28 GLU CB C 30.955 0.3 1 286 28 28 GLU CG C 36.317 0.3 1 287 28 28 GLU N N 119.135 0.3 1 288 29 29 ASP H H 8.893 0.020 1 289 29 29 ASP HA H 4.717 0.020 1 290 29 29 ASP HB2 H 2.637 0.020 1 291 29 29 ASP HB3 H 2.637 0.020 1 292 29 29 ASP C C 176.609 0.3 1 293 29 29 ASP CA C 54.772 0.3 1 294 29 29 ASP CB C 40.204 0.3 1 295 29 29 ASP N N 121.351 0.3 1 296 30 30 VAL H H 8.601 0.020 1 297 30 30 VAL HA H 4.802 0.020 1 298 30 30 VAL HB H 1.895 0.020 1 299 30 30 VAL HG1 H 0.671 0.020 1 300 30 30 VAL HG2 H 0.752 0.020 1 301 30 30 VAL C C 174.403 0.3 1 302 30 30 VAL CA C 60.325 0.3 1 303 30 30 VAL CB C 35.187 0.3 1 304 30 30 VAL CG1 C 22.168 0.3 1 305 30 30 VAL CG2 C 18.785 0.3 1 306 30 30 VAL N N 121.893 0.3 1 307 31 31 ARG H H 9.086 0.020 1 308 31 31 ARG HA H 4.488 0.020 1 309 31 31 ARG HB2 H 1.547 0.020 2 310 31 31 ARG HB3 H 1.466 0.020 2 311 31 31 ARG HD2 H 3.084 0.020 2 312 31 31 ARG HD3 H 2.993 0.020 2 313 31 31 ARG HG2 H 1.287 0.020 1 314 31 31 ARG HG3 H 1.287 0.020 1 315 31 31 ARG C C 172.883 0.3 1 316 31 31 ARG CA C 54.792 0.3 1 317 31 31 ARG CB C 33.453 0.3 1 318 31 31 ARG CD C 43.063 0.3 1 319 31 31 ARG CG C 27.151 0.3 1 320 31 31 ARG N N 123.083 0.3 1 321 32 32 ARG H H 8.878 0.020 1 322 32 32 ARG HA H 4.908 0.020 1 323 32 32 ARG HB2 H 1.666 0.020 2 324 32 32 ARG HB3 H 1.480 0.020 2 325 32 32 ARG HD2 H 3.077 0.020 2 326 32 32 ARG HD3 H 2.978 0.020 2 327 32 32 ARG HG2 H 1.214 0.020 1 328 32 32 ARG HG3 H 1.214 0.020 1 329 32 32 ARG C C 176.887 0.3 1 330 32 32 ARG CA C 54.287 0.3 1 331 32 32 ARG CB C 31.558 0.3 1 332 32 32 ARG CD C 43.621 0.3 1 333 32 32 ARG CG C 27.932 0.3 1 334 32 32 ARG N N 127.947 0.3 1 335 33 33 LEU H H 8.812 0.020 1 336 33 33 LEU HA H 4.637 0.020 1 337 33 33 LEU HB2 H 2.420 0.020 2 338 33 33 LEU HB3 H 1.889 0.020 2 339 33 33 LEU HD1 H 1.022 0.020 1 340 33 33 LEU HD2 H 0.817 0.020 1 341 33 33 LEU HG H 1.961 0.020 1 342 33 33 LEU CA C 54.030 0.3 1 343 33 33 LEU CB C 41.107 0.3 1 344 33 33 LEU CD1 C 25.806 0.3 1 345 33 33 LEU CD2 C 21.955 0.3 1 346 33 33 LEU CG C 27.612 0.3 1 347 33 33 LEU N N 127.038 0.3 1 348 34 34 PRO HA H 4.210 0.020 1 349 34 34 PRO HB2 H 2.324 0.020 2 350 34 34 PRO HB3 H 1.877 0.020 2 351 34 34 PRO HD2 H 3.847 0.020 1 352 34 34 PRO HD3 H 3.847 0.020 1 353 34 34 PRO HG2 H 2.211 0.020 2 354 34 34 PRO HG3 H 1.978 0.020 2 355 34 34 PRO C C 176.223 0.3 1 356 34 34 PRO CA C 65.824 0.3 1 357 34 34 PRO CB C 31.563 0.3 1 358 34 34 PRO CD C 51.077 0.3 1 359 34 34 PRO CG C 28.281 0.3 1 360 35 35 CYS H H 7.458 0.020 1 361 35 35 CYS HA H 4.249 0.020 1 362 35 35 CYS HB2 H 3.023 0.020 2 363 35 35 CYS HB3 H 2.503 0.020 2 364 35 35 CYS C C 174.853 0.3 1 365 35 35 CYS CA C 57.968 0.3 1 366 35 35 CYS CB C 31.080 0.3 1 367 35 35 CYS N N 113.052 0.3 1 368 36 36 MET H H 8.271 0.020 1 369 36 36 MET HA H 3.854 0.020 1 370 36 36 MET HB2 H 2.432 0.020 2 371 36 36 MET HB3 H 1.921 0.020 2 372 36 36 MET HG2 H 2.501 0.020 1 373 36 36 MET HG3 H 2.501 0.020 1 374 36 36 MET C C 176.137 0.3 1 375 36 36 MET CA C 57.130 0.3 1 376 36 36 MET CB C 28.407 0.3 1 377 36 36 MET CG C 32.560 0.3 1 378 36 36 MET N N 111.994 0.3 1 379 37 37 HIS H H 7.961 0.020 1 380 37 37 HIS HA H 4.382 0.020 1 381 37 37 HIS HB2 H 3.209 0.020 2 382 37 37 HIS HB3 H 2.780 0.020 2 383 37 37 HIS HD2 H 7.286 0.020 1 384 37 37 HIS HE1 H 7.800 0.020 1 385 37 37 HIS C C 172.411 0.3 1 386 37 37 HIS CA C 60.790 0.3 1 387 37 37 HIS CB C 31.225 0.3 1 388 37 37 HIS CD2 C 118.858 0.3 1 389 37 37 HIS CE1 C 138.000 0.3 1 390 37 37 HIS N N 123.027 0.3 1 391 37 37 HIS ND1 N 219.170 0.3 1 392 37 37 HIS NE2 N 169.984 0.3 1 393 38 38 LEU H H 8.192 0.020 1 394 38 38 LEU HA H 4.723 0.020 1 395 38 38 LEU HB2 H 1.285 0.020 2 396 38 38 LEU HB3 H 1.033 0.020 2 397 38 38 LEU HD1 H 0.566 0.020 1 398 38 38 LEU HD2 H 0.566 0.020 1 399 38 38 LEU HG H 1.145 0.020 1 400 38 38 LEU C C 173.825 0.3 1 401 38 38 LEU CA C 54.175 0.3 1 402 38 38 LEU CB C 46.461 0.3 1 403 38 38 LEU CD1 C 24.385 0.3 1 404 38 38 LEU CD2 C 24.094 0.3 1 405 38 38 LEU CG C 26.138 0.3 1 406 38 38 LEU N N 124.607 0.3 1 407 39 39 PHE H H 8.033 0.020 1 408 39 39 PHE HA H 4.815 0.020 1 409 39 39 PHE HB2 H 2.264 0.020 2 410 39 39 PHE HB3 H 3.399 0.020 2 411 39 39 PHE HD1 H 7.256 0.020 1 412 39 39 PHE HD2 H 7.256 0.020 1 413 39 39 PHE HE1 H 7.116 0.020 1 414 39 39 PHE HE2 H 7.116 0.020 1 415 39 39 PHE HZ H 7.175 0.020 1 416 39 39 PHE C C 176.116 0.3 1 417 39 39 PHE CA C 55.715 0.3 1 418 39 39 PHE CB C 45.719 0.3 1 419 39 39 PHE CD1 C 131.123 0.3 1 420 39 39 PHE CD2 C 131.061 0.3 1 421 39 39 PHE CE1 C 129.444 0.3 1 422 39 39 PHE CE2 C 129.444 0.3 1 423 39 39 PHE N N 117.417 0.3 1 424 40 40 HIS H H 8.434 0.020 1 425 40 40 HIS HA H 4.582 0.020 1 426 40 40 HIS HB2 H 3.959 0.020 2 427 40 40 HIS HB3 H 3.635 0.020 2 428 40 40 HIS HD2 H 6.959 0.020 1 429 40 40 HIS HE1 H 7.311 0.020 1 430 40 40 HIS HE2 H 12.508 0.020 1 431 40 40 HIS C C 176.716 0.3 1 432 40 40 HIS CA C 60.196 0.3 1 433 40 40 HIS CB C 30.920 0.3 1 434 40 40 HIS CD2 C 118.500 0.3 1 435 40 40 HIS CE1 C 138.000 0.3 1 436 40 40 HIS N N 118.657 0.3 1 437 40 40 HIS ND1 N 224.513 0.3 1 438 40 40 HIS NE2 N 173.256 0.3 1 439 41 41 GLN H H 9.036 0.020 1 440 41 41 GLN HA H 3.673 0.020 1 441 41 41 GLN HB2 H 1.916 0.020 2 442 41 41 GLN HB3 H 1.697 0.020 2 443 41 41 GLN HE21 H 7.848 0.020 1 444 41 41 GLN HE22 H 6.779 0.020 1 445 41 41 GLN HG2 H 2.125 0.020 1 446 41 41 GLN HG3 H 2.125 0.020 1 447 41 41 GLN C C 177.508 0.3 1 448 41 41 GLN CA C 59.944 0.3 1 449 41 41 GLN CB C 28.317 0.3 1 450 41 41 GLN CG C 33.260 0.3 1 451 41 41 GLN N N 125.632 0.3 1 452 41 41 GLN NE2 N 113.235 0.3 1 453 42 42 VAL H H 8.792 0.020 1 454 42 42 VAL HA H 3.888 0.020 1 455 42 42 VAL HB H 1.962 0.020 1 456 42 42 VAL HG1 H 0.916 0.020 1 457 42 42 VAL HG2 H 0.916 0.020 1 458 42 42 VAL C C 178.343 0.3 1 459 42 42 VAL CA C 65.440 0.3 1 460 42 42 VAL CB C 31.642 0.3 1 461 42 42 VAL CG1 C 21.586 0.3 1 462 42 42 VAL CG2 C 21.586 0.3 1 463 42 42 VAL N N 115.341 0.3 1 464 43 43 CYS H H 6.523 0.020 1 465 43 43 CYS HA H 3.985 0.020 1 466 43 43 CYS HB2 H 2.951 0.020 2 467 43 43 CYS HB3 H 2.882 0.020 2 468 43 43 CYS C C 177.615 0.3 1 469 43 43 CYS CA C 63.188 0.3 1 470 43 43 CYS CB C 29.052 0.3 1 471 43 43 CYS N N 118.199 0.3 1 472 44 44 VAL H H 8.106 0.020 1 473 44 44 VAL HA H 3.684 0.020 1 474 44 44 VAL HB H 1.724 0.020 1 475 44 44 VAL HG1 H 0.590 0.020 1 476 44 44 VAL HG2 H 0.889 0.020 1 477 44 44 VAL C C 174.553 0.3 1 478 44 44 VAL CA C 64.808 0.3 1 479 44 44 VAL CB C 31.675 0.3 1 480 44 44 VAL CG1 C 23.890 0.3 1 481 44 44 VAL CG2 C 21.023 0.3 1 482 44 44 VAL N N 119.654 0.3 1 483 45 45 ASP H H 8.451 0.020 1 484 45 45 ASP HA H 4.303 0.020 1 485 45 45 ASP HB2 H 2.735 0.020 2 486 45 45 ASP HB3 H 2.457 0.020 2 487 45 45 ASP C C 179.178 0.3 1 488 45 45 ASP CA C 58.116 0.3 1 489 45 45 ASP CB C 39.682 0.3 1 490 45 45 ASP N N 122.951 0.3 1 491 46 46 GLN H H 7.591 0.020 1 492 46 46 GLN HA H 4.028 0.020 1 493 46 46 GLN HB2 H 2.113 0.020 1 494 46 46 GLN HB3 H 2.113 0.020 1 495 46 46 GLN HE21 H 7.457 0.020 1 496 46 46 GLN HE22 H 6.879 0.020 1 497 46 46 GLN HG2 H 2.412 0.020 2 498 46 46 GLN HG3 H 2.332 0.020 2 499 46 46 GLN C C 178.857 0.3 1 500 46 46 GLN CA C 58.227 0.3 1 501 46 46 GLN CB C 28.329 0.3 1 502 46 46 GLN CG C 34.014 0.3 1 503 46 46 GLN N N 117.019 0.3 1 504 46 46 GLN NE2 N 111.872 0.3 1 505 47 47 TRP H H 8.234 0.020 1 506 47 47 TRP HA H 4.106 0.020 1 507 47 47 TRP HB2 H 3.383 0.020 2 508 47 47 TRP HB3 H 3.269 0.020 2 509 47 47 TRP HD1 H 6.748 0.020 1 510 47 47 TRP HE1 H 10.151 0.020 1 511 47 47 TRP HE3 H 7.620 0.020 1 512 47 47 TRP HH2 H 6.814 0.020 1 513 47 47 TRP HZ2 H 7.284 0.020 1 514 47 47 TRP HZ3 H 7.180 0.020 1 515 47 47 TRP C C 178.000 0.3 1 516 47 47 TRP CA C 60.634 0.3 1 517 47 47 TRP CB C 29.707 0.3 1 518 47 47 TRP CD1 C 125.507 0.3 1 519 47 47 TRP CE3 C 120.822 0.3 1 520 47 47 TRP CZ2 C 114.333 0.3 1 521 47 47 TRP CZ3 C 125.000 0.3 1 522 47 47 TRP N N 123.935 0.3 1 523 47 47 TRP NE1 N 129.525 0.3 1 524 48 48 LEU H H 8.467 0.020 1 525 48 48 LEU HA H 4.486 0.020 1 526 48 48 LEU HB2 H 1.830 0.020 2 527 48 48 LEU HB3 H 1.451 0.020 2 528 48 48 LEU HD1 H 0.814 0.020 1 529 48 48 LEU HD2 H 0.871 0.020 1 530 48 48 LEU HG H 1.910 0.020 1 531 48 48 LEU C C 177.958 0.3 1 532 48 48 LEU CA C 55.970 0.3 1 533 48 48 LEU CB C 42.483 0.3 1 534 48 48 LEU CD1 C 26.020 0.3 1 535 48 48 LEU CD2 C 23.337 0.3 1 536 48 48 LEU CG C 27.408 0.3 1 537 48 48 LEU N N 116.510 0.3 1 538 49 49 ILE H H 7.425 0.020 1 539 49 49 ILE HA H 3.592 0.020 1 540 49 49 ILE HB H 1.812 0.020 1 541 49 49 ILE HD1 H 0.798 0.020 1 542 49 49 ILE HG12 H 1.080 0.020 1 543 49 49 ILE HG13 H 1.080 0.020 1 544 49 49 ILE HG2 H 0.800 0.020 1 545 49 49 ILE C C 177.936 0.3 1 546 49 49 ILE CA C 64.817 0.3 1 547 49 49 ILE CB C 37.442 0.3 1 548 49 49 ILE CD1 C 12.776 0.3 1 549 49 49 ILE CG1 C 28.369 0.3 1 550 49 49 ILE CG2 C 17.152 0.3 1 551 49 49 ILE N N 119.065 0.3 1 552 50 50 THR H H 7.052 0.020 1 553 50 50 THR HA H 4.280 0.020 1 554 50 50 THR HB H 3.951 0.020 1 555 50 50 THR HG2 H 1.052 0.020 1 556 50 50 THR C C 174.103 0.3 1 557 50 50 THR CA C 61.568 0.3 1 558 50 50 THR CB C 70.041 0.3 1 559 50 50 THR CG2 C 21.604 0.3 1 560 50 50 THR N N 105.373 0.3 1 561 51 51 ASN H H 7.837 0.020 1 562 51 51 ASN HA H 4.465 0.020 1 563 51 51 ASN HB2 H 1.715 0.020 2 564 51 51 ASN HB3 H 1.219 0.020 2 565 51 51 ASN C C 173.611 0.3 1 566 51 51 ASN CA C 53.251 0.3 1 567 51 51 ASN CB C 40.949 0.3 1 568 51 51 ASN N N 121.149 0.3 1 569 52 52 LYS H H 8.433 0.020 1 570 52 52 LYS HA H 4.338 0.020 1 571 52 52 LYS HB2 H 1.956 0.020 2 572 52 52 LYS HB3 H 1.613 0.020 2 573 52 52 LYS HD2 H 1.462 0.020 1 574 52 52 LYS HD3 H 1.462 0.020 1 575 52 52 LYS HE2 H 2.793 0.020 1 576 52 52 LYS HE3 H 2.793 0.020 1 577 52 52 LYS HG2 H 1.262 0.020 1 578 52 52 LYS HG3 H 1.262 0.020 1 579 52 52 LYS C C 175.602 0.3 1 580 52 52 LYS CA C 55.411 0.3 1 581 52 52 LYS CB C 32.367 0.3 1 582 52 52 LYS CD C 28.815 0.3 1 583 52 52 LYS CE C 42.280 0.3 1 584 52 52 LYS CG C 24.915 0.3 1 585 52 52 LYS N N 117.527 0.3 1 586 53 53 LYS H H 7.654 0.020 1 587 53 53 LYS HA H 4.899 0.020 1 588 53 53 LYS HB2 H 1.500 0.020 2 589 53 53 LYS HB3 H 1.314 0.020 2 590 53 53 LYS HD2 H 1.535 0.020 1 591 53 53 LYS HD3 H 1.535 0.020 1 592 53 53 LYS HE2 H 2.954 0.020 1 593 53 53 LYS HE3 H 2.954 0.020 1 594 53 53 LYS HG2 H 1.203 0.020 1 595 53 53 LYS HG3 H 1.203 0.020 1 596 53 53 LYS C C 175.174 0.3 1 597 53 53 LYS CA C 54.240 0.3 1 598 53 53 LYS CB C 36.590 0.3 1 599 53 53 LYS CD C 29.249 0.3 1 600 53 53 LYS CE C 42.323 0.3 1 601 53 53 LYS CG C 25.067 0.3 1 602 53 53 LYS N N 117.587 0.3 1 603 54 54 CYS H H 8.510 0.020 1 604 54 54 CYS HA H 4.022 0.020 1 605 54 54 CYS HB2 H 3.024 0.020 1 606 54 54 CYS HB3 H 3.024 0.020 1 607 54 54 CYS CA C 57.009 0.3 1 608 54 54 CYS CB C 31.495 0.3 1 609 54 54 CYS N N 123.474 0.3 1 610 55 55 PRO HA H 3.943 0.020 1 611 55 55 PRO HB2 H 1.184 0.020 2 612 55 55 PRO HB3 H 0.884 0.020 2 613 55 55 PRO HD2 H 3.445 0.020 2 614 55 55 PRO HD3 H 2.773 0.020 2 615 55 55 PRO HG2 H -0.320 0.020 1 616 55 55 PRO HG3 H -0.320 0.020 1 617 55 55 PRO C C 176.994 0.3 1 618 55 55 PRO CA C 64.502 0.3 1 619 55 55 PRO CB C 31.719 0.3 1 620 55 55 PRO CD C 50.440 0.3 1 621 55 55 PRO CG C 25.500 0.3 1 622 56 56 ILE H H 9.330 0.020 1 623 56 56 ILE HA H 3.746 0.020 1 624 56 56 ILE HB H 0.902 0.020 1 625 56 56 ILE HD1 H 0.483 0.020 1 626 56 56 ILE HG12 H 0.773 0.020 1 627 56 56 ILE HG13 H 0.773 0.020 1 628 56 56 ILE HG2 H 0.292 0.020 1 629 56 56 ILE C C 177.068 0.3 1 630 56 56 ILE CA C 63.524 0.3 1 631 56 56 ILE CB C 39.443 0.3 1 632 56 56 ILE CD1 C 13.272 0.3 1 633 56 56 ILE CG1 C 28.369 0.3 1 634 56 56 ILE CG2 C 16.304 0.3 1 635 56 56 ILE N N 120.142 0.3 1 636 57 57 CYS H H 8.398 0.020 1 637 57 57 CYS HA H 4.784 0.020 1 638 57 57 CYS HB2 H 3.272 0.020 2 639 57 57 CYS HB3 H 2.729 0.020 2 640 57 57 CYS C C 176.009 0.3 1 641 57 57 CYS CA C 58.968 0.3 1 642 57 57 CYS CB C 31.510 0.3 1 643 57 57 CYS N N 118.627 0.3 1 644 58 58 ARG H H 7.916 0.020 1 645 58 58 ARG HA H 3.976 0.020 1 646 58 58 ARG HB2 H 1.966 0.020 1 647 58 58 ARG HB3 H 1.966 0.020 1 648 58 58 ARG HD2 H 3.079 0.020 1 649 58 58 ARG HD3 H 3.079 0.020 1 650 58 58 ARG HG2 H 1.412 0.020 1 651 58 58 ARG HG3 H 1.412 0.020 1 652 58 58 ARG C C 174.317 0.3 1 653 58 58 ARG CA C 57.962 0.3 1 654 58 58 ARG CB C 26.532 0.3 1 655 58 58 ARG CD C 43.026 0.3 1 656 58 58 ARG CG C 27.339 0.3 1 657 58 58 ARG N N 115.579 0.3 1 658 59 59 VAL H H 7.682 0.020 1 659 59 59 VAL HA H 4.047 0.020 1 660 59 59 VAL HB H 1.997 0.020 1 661 59 59 VAL HG1 H 0.974 0.020 1 662 59 59 VAL HG2 H 0.938 0.020 1 663 59 59 VAL C C 176.587 0.3 1 664 59 59 VAL CA C 62.960 0.3 1 665 59 59 VAL CB C 32.348 0.3 1 666 59 59 VAL CG1 C 22.957 0.3 1 667 59 59 VAL CG2 C 21.273 0.3 1 668 59 59 VAL N N 119.683 0.3 1 669 60 60 ASP H H 8.540 0.020 1 670 60 60 ASP HA H 4.491 0.020 1 671 60 60 ASP HB2 H 2.574 0.020 2 672 60 60 ASP HB3 H 2.394 0.020 2 673 60 60 ASP C C 176.437 0.3 1 674 60 60 ASP CA C 55.879 0.3 1 675 60 60 ASP CB C 41.332 0.3 1 676 60 60 ASP N N 126.513 0.3 1 677 61 61 ILE H H 8.325 0.020 1 678 61 61 ILE HA H 3.968 0.020 1 679 61 61 ILE HB H 1.659 0.020 1 680 61 61 ILE HD1 H 0.701 0.020 1 681 61 61 ILE HG12 H 1.412 0.020 1 682 61 61 ILE HG13 H 1.412 0.020 1 683 61 61 ILE HG2 H 0.843 0.020 1 684 61 61 ILE C C 176.000 0.3 1 685 61 61 ILE CA C 62.294 0.3 1 686 61 61 ILE CB C 38.483 0.3 1 687 61 61 ILE CD1 C 13.886 0.3 1 688 61 61 ILE CG1 C 28.159 0.3 1 689 61 61 ILE CG2 C 17.875 0.3 1 690 61 61 ILE N N 122.387 0.3 1 691 62 62 GLU H H 8.466 0.020 1 692 62 62 GLU HA H 4.265 0.020 1 693 62 62 GLU HB2 H 1.838 0.020 1 694 62 62 GLU HB3 H 1.838 0.020 1 695 62 62 GLU HG2 H 2.139 0.020 1 696 62 62 GLU HG3 H 2.139 0.020 1 697 62 62 GLU C C 175.838 0.3 1 698 62 62 GLU CA C 56.441 0.3 1 699 62 62 GLU CB C 30.285 0.3 1 700 62 62 GLU CG C 36.379 0.3 1 701 62 62 GLU N N 122.256 0.3 1 702 63 63 ALA H H 8.245 0.020 1 703 63 63 ALA HA H 4.149 0.020 1 704 63 63 ALA HB H 1.258 0.020 1 705 63 63 ALA C C 177.422 0.3 1 706 63 63 ALA CA C 52.485 0.3 1 707 63 63 ALA CB C 19.247 0.3 1 708 63 63 ALA N N 124.987 0.3 1 709 64 64 GLN H H 8.398 0.020 1 710 64 64 GLN HA H 4.199 0.020 1 711 64 64 GLN HB2 H 1.872 0.020 1 712 64 64 GLN HB3 H 1.872 0.020 1 713 64 64 GLN HE21 H 7.574 0.020 1 714 64 64 GLN HE22 H 6.881 0.020 1 715 64 64 GLN HG2 H 2.232 0.020 1 716 64 64 GLN HG3 H 2.232 0.020 1 717 64 64 GLN C C 175.709 0.3 1 718 64 64 GLN CA C 55.293 0.3 1 719 64 64 GLN CB C 29.509 0.3 1 720 64 64 GLN CG C 33.846 0.3 1 721 64 64 GLN N N 119.772 0.3 1 722 64 64 GLN NE2 N 112.911 0.3 1 723 65 65 LEU H H 8.407 0.020 1 724 65 65 LEU HA H 4.586 0.020 1 725 65 65 LEU HB2 H 1.468 0.020 1 726 65 65 LEU HB3 H 1.468 0.020 1 727 65 65 LEU HD1 H 0.817 0.020 1 728 65 65 LEU HD2 H 0.790 0.020 1 729 65 65 LEU HG H 1.568 0.020 1 730 65 65 LEU CA C 53.044 0.3 1 731 65 65 LEU CB C 41.416 0.3 1 732 65 65 LEU CD1 C 25.135 0.3 1 733 65 65 LEU CD2 C 23.337 0.3 1 734 65 65 LEU CG C 27.145 0.3 1 735 65 65 LEU N N 125.450 0.3 1 736 66 66 PRO HA H 4.335 0.020 1 737 66 66 PRO HB2 H 2.201 0.020 2 738 66 66 PRO HB3 H 1.827 0.020 2 739 66 66 PRO HD2 H 3.731 0.020 2 740 66 66 PRO HD3 H 3.538 0.020 2 741 66 66 PRO HG2 H 1.921 0.020 1 742 66 66 PRO HG3 H 1.921 0.020 1 743 66 66 PRO C C 176.919 0.3 1 744 66 66 PRO CA C 63.124 0.3 1 745 66 66 PRO CB C 31.963 0.3 1 746 66 66 PRO CD C 50.665 0.3 1 747 66 66 PRO CG C 27.412 0.3 1 748 67 67 SER H H 8.394 0.020 1 749 67 67 SER HA H 3.746 0.020 1 750 67 67 SER HB2 H 4.396 0.020 1 751 67 67 SER HB3 H 4.396 0.020 1 752 67 67 SER C C 174.553 0.3 1 753 67 67 SER CA C 58.328 0.3 1 754 67 67 SER CB C 63.831 0.3 1 755 67 67 SER N N 116.049 0.3 1 756 68 68 GLU H H 8.589 0.020 1 757 68 68 GLU CB C 32.725 0.3 1 758 68 68 GLU N N 122.359 0.3 1 stop_ save_