data_30736 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the FYVE domain of ALFY ; _BMRB_accession_number 30736 _BMRB_flat_file_name bmr30736.str _Entry_type original _Submission_date 2020-03-23 _Accession_date 2020-03-23 _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 Reinhart E. F. . 2 Pellegrini M. . . 3 Ragusa M. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 419 "13C chemical shifts" 290 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-18 original BMRB . stop_ _Original_release_date 2020-04-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A highly conserved glutamic acid in ALFY inhibits membrane binding to aid in aggregate clearance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33225481 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reinhart Erin F. . 2 Litt Nicole A. . 3 Katzenell Sarah . . 4 Pellegrini Maria . . 5 Yamamoto Ai . . 6 Ragusa Michael J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WD repeat and FYVE domain-containing protein 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_ZN 'entity_2, 2' $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8940.072 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; SNAGRSAADHWVKDEGGDSC SGCSVRFSLTERRHHCRNCG QLFCQKCSRFQSEIKRLKIS SPVRVCQNCYYNLQHERG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 ALA 4 GLY 5 ARG 6 SER 7 ALA 8 ALA 9 ASP 10 HIS 11 TRP 12 VAL 13 LYS 14 ASP 15 GLU 16 GLY 17 GLY 18 ASP 19 SER 20 CYS 21 SER 22 GLY 23 CYS 24 SER 25 VAL 26 ARG 27 PHE 28 SER 29 LEU 30 THR 31 GLU 32 ARG 33 ARG 34 HIS 35 HIS 36 CYS 37 ARG 38 ASN 39 CYS 40 GLY 41 GLN 42 LEU 43 PHE 44 CYS 45 GLN 46 LYS 47 CYS 48 SER 49 ARG 50 PHE 51 GLN 52 SER 53 GLU 54 ILE 55 LYS 56 ARG 57 LEU 58 LYS 59 ILE 60 SER 61 SER 62 PRO 63 VAL 64 ARG 65 VAL 66 CYS 67 GLN 68 ASN 69 CYS 70 TYR 71 TYR 72 ASN 73 LEU 74 GLN 75 HIS 76 GLU 77 ARG 78 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'WDFY3, KIAA0993' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 768 uM [U-99% 13C; U-99% 15N] The FYVE domain of ALFY, 20 mM sodium phosphate, 150 mM sodium chloride, 0.2 mM TCEP, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 768 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '583 uM [U-99% 15N] The FYVE domain of ALFY, 20 mM sodium phosphate, 150 mM sodium chloride, 0.2 mM TCEP, 99% H2O/1% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 583 uM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '589 uM The FYVE domain of ALFY, 20 mM sodium phosphate, 150 mM sodium chloride, 0.2 mM TCEP, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 589 uM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_(H)C(CCO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CBCACO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_19 _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' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '3D HN(CO)CA' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '3D 1H-13C NOESY aliphatic' '3D HCCH-COSY' '3D HN(CA)CO' '3D (H)C(CCO)NH' '3D HBHA(CBCACO)NH' '3D H(CCCO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ASN HA H 4.774 0.020 1 2 2 2 ASN HB2 H 2.859 0.020 2 3 2 2 ASN HB3 H 2.776 0.020 2 4 2 2 ASN CA C 53.282 0.3 1 5 2 2 ASN CB C 38.951 0.3 1 6 3 3 ALA H H 8.449 0.020 1 7 3 3 ALA HA H 4.307 0.020 1 8 3 3 ALA HB H 1.394 0.020 1 9 3 3 ALA C C 178.153 0.3 1 10 3 3 ALA CA C 52.914 0.3 1 11 3 3 ALA CB C 19.017 0.3 1 12 3 3 ALA N N 124.690 0.3 1 13 4 4 GLY H H 8.400 0.020 1 14 4 4 GLY HA2 H 3.939 0.020 1 15 4 4 GLY HA3 H 3.939 0.020 1 16 4 4 GLY C C 174.215 0.3 1 17 4 4 GLY CA C 45.299 0.3 1 18 4 4 GLY N N 108.168 0.3 1 19 5 5 ARG H H 8.175 0.020 1 20 5 5 ARG HA H 4.364 0.020 1 21 5 5 ARG HB2 H 1.914 0.020 2 22 5 5 ARG HB3 H 1.858 0.020 2 23 5 5 ARG HG2 H 1.669 0.020 2 24 5 5 ARG HG3 H 1.616 0.020 2 25 5 5 ARG HD2 H 3.208 0.020 2 26 5 5 ARG HD3 H 3.147 0.020 2 27 5 5 ARG C C 176.513 0.3 1 28 5 5 ARG CA C 56.099 0.3 1 29 5 5 ARG CB C 30.823 0.3 1 30 5 5 ARG CG C 27.096 0.3 1 31 5 5 ARG CD C 43.389 0.3 1 32 5 5 ARG N N 120.713 0.3 1 33 6 6 SER H H 8.499 0.020 1 34 6 6 SER HA H 4.467 0.020 1 35 6 6 SER HB2 H 3.916 0.020 2 36 6 6 SER HB3 H 3.872 0.020 2 37 6 6 SER C C 174.585 0.3 1 38 6 6 SER CA C 58.238 0.3 1 39 6 6 SER CB C 63.947 0.3 1 40 6 6 SER N N 117.484 0.3 1 41 7 7 ALA H H 8.426 0.020 1 42 7 7 ALA HA H 4.263 0.020 1 43 7 7 ALA HB H 1.398 0.020 1 44 7 7 ALA C C 177.707 0.3 1 45 7 7 ALA CA C 52.975 0.3 1 46 7 7 ALA CB C 19.010 0.3 1 47 7 7 ALA N N 126.144 0.3 1 48 8 8 ALA H H 8.134 0.020 1 49 8 8 ALA HA H 4.192 0.020 1 50 8 8 ALA HB H 1.311 0.020 1 51 8 8 ALA C C 177.639 0.3 1 52 8 8 ALA CA C 52.665 0.3 1 53 8 8 ALA CB C 18.974 0.3 1 54 8 8 ALA N N 121.905 0.3 1 55 9 9 ASP H H 8.024 0.020 1 56 9 9 ASP HA H 4.485 0.020 1 57 9 9 ASP HB2 H 2.547 0.020 1 58 9 9 ASP C C 176.057 0.3 1 59 9 9 ASP CA C 54.434 0.3 1 60 9 9 ASP CB C 40.977 0.3 1 61 9 9 ASP N N 118.573 0.3 1 62 10 10 HIS H H 8.060 0.020 1 63 10 10 HIS HA H 4.569 0.020 1 64 10 10 HIS HB2 H 3.115 0.020 2 65 10 10 HIS HB3 H 3.064 0.020 2 66 10 10 HIS C C 174.365 0.3 1 67 10 10 HIS CA C 55.886 0.3 1 68 10 10 HIS CB C 29.777 0.3 1 69 10 10 HIS N N 118.451 0.3 1 70 11 11 TRP H H 8.011 0.020 1 71 11 11 TRP HA H 4.642 0.020 1 72 11 11 TRP HB2 H 3.217 0.020 1 73 11 11 TRP HB3 H 3.217 0.020 1 74 11 11 TRP HD1 H 7.509 0.020 1 75 11 11 TRP C C 175.870 0.3 1 76 11 11 TRP CA C 57.304 0.3 1 77 11 11 TRP CB C 29.535 0.3 1 78 11 11 TRP N N 122.178 0.3 1 79 12 12 VAL H H 7.876 0.020 1 80 12 12 VAL HA H 3.941 0.020 1 81 12 12 VAL HB H 1.914 0.020 1 82 12 12 VAL HG1 H 0.824 0.020 2 83 12 12 VAL HG2 H 0.794 0.020 2 84 12 12 VAL C C 175.380 0.3 1 85 12 12 VAL CA C 62.114 0.3 1 86 12 12 VAL CB C 32.987 0.3 1 87 12 12 VAL CG1 C 21.116 0.3 1 88 12 12 VAL CG2 C 20.600 0.3 1 89 12 12 VAL N N 122.759 0.3 1 90 13 13 LYS H H 8.171 0.020 1 91 13 13 LYS HA H 4.123 0.020 1 92 13 13 LYS HB2 H 1.731 0.020 2 93 13 13 LYS HB3 H 1.684 0.020 2 94 13 13 LYS HG2 H 1.361 0.020 2 95 13 13 LYS HG3 H 1.331 0.020 2 96 13 13 LYS HD2 H 1.645 0.020 1 97 13 13 LYS HD3 H 1.645 0.020 1 98 13 13 LYS HE2 H 2.951 0.020 1 99 13 13 LYS HE3 H 2.951 0.020 1 100 13 13 LYS C C 175.983 0.3 1 101 13 13 LYS CA C 56.394 0.3 1 102 13 13 LYS CB C 33.083 0.3 1 103 13 13 LYS CG C 24.587 0.3 1 104 13 13 LYS CD C 29.190 0.3 1 105 13 13 LYS CE C 42.211 0.3 1 106 13 13 LYS N N 125.108 0.3 1 107 14 14 ASP H H 8.348 0.020 1 108 14 14 ASP HA H 4.582 0.020 1 109 14 14 ASP HB2 H 2.721 0.020 2 110 14 14 ASP HB3 H 2.624 0.020 2 111 14 14 ASP C C 176.248 0.3 1 112 14 14 ASP CA C 54.362 0.3 1 113 14 14 ASP CB C 41.260 0.3 1 114 14 14 ASP N N 122.172 0.3 1 115 15 15 GLU H H 8.485 0.020 1 116 15 15 GLU HA H 4.310 0.020 1 117 15 15 GLU HB2 H 2.125 0.020 2 118 15 15 GLU HB3 H 1.908 0.020 2 119 15 15 GLU HG2 H 2.238 0.020 1 120 15 15 GLU HG3 H 2.238 0.020 1 121 15 15 GLU C C 177.086 0.3 1 122 15 15 GLU CA C 56.701 0.3 1 123 15 15 GLU CB C 30.158 0.3 1 124 15 15 GLU CG C 36.272 0.3 1 125 15 15 GLU N N 122.085 0.3 1 126 16 16 GLY H H 8.513 0.020 1 127 16 16 GLY HA2 H 3.953 0.020 1 128 16 16 GLY HA3 H 3.953 0.020 1 129 16 16 GLY C C 174.633 0.3 1 130 16 16 GLY CA C 45.446 0.3 1 131 16 16 GLY N N 109.410 0.3 1 132 17 17 GLY H H 8.235 0.020 1 133 17 17 GLY HA2 H 4.025 0.020 1 134 17 17 GLY HA3 H 4.025 0.020 1 135 17 17 GLY C C 173.862 0.3 1 136 17 17 GLY CA C 45.500 0.3 1 137 17 17 GLY N N 108.708 0.3 1 138 18 18 ASP H H 8.431 0.020 1 139 18 18 ASP HA H 4.833 0.020 1 140 18 18 ASP HB2 H 2.771 0.020 1 141 18 18 ASP HB3 H 2.771 0.020 1 142 18 18 ASP C C 175.669 0.3 1 143 18 18 ASP CA C 54.603 0.3 1 144 18 18 ASP CB C 41.847 0.3 1 145 18 18 ASP N N 119.310 0.3 1 146 19 19 SER H H 7.951 0.020 1 147 19 19 SER HA H 4.510 0.020 1 148 19 19 SER HB2 H 3.317 0.020 2 149 19 19 SER HB3 H 3.285 0.020 2 150 19 19 SER C C 171.830 0.3 1 151 19 19 SER CA C 56.361 0.3 1 152 19 19 SER CB C 66.468 0.3 1 153 19 19 SER N N 114.223 0.3 1 154 20 20 CYS H H 8.170 0.020 1 155 20 20 CYS HA H 3.813 0.020 1 156 20 20 CYS HB2 H 3.122 0.020 2 157 20 20 CYS HB3 H 2.579 0.020 2 158 20 20 CYS C C 177.710 0.3 1 159 20 20 CYS CA C 60.129 0.3 1 160 20 20 CYS CB C 31.080 0.3 1 161 20 20 CYS N N 123.219 0.3 1 162 21 21 SER H H 8.631 0.020 1 163 21 21 SER HA H 4.197 0.020 1 164 21 21 SER HB2 H 3.661 0.020 2 165 21 21 SER HB3 H 3.310 0.020 2 166 21 21 SER CA C 61.593 0.3 1 167 21 21 SER CB C 63.179 0.3 1 168 21 21 SER N N 126.908 0.3 1 169 22 22 GLY H H 9.929 0.020 1 170 22 22 GLY HA2 H 4.540 0.020 2 171 22 22 GLY HA3 H 4.432 0.020 2 172 22 22 GLY C C 174.779 0.3 1 173 22 22 GLY CA C 46.105 0.3 1 174 22 22 GLY N N 114.834 0.3 1 175 23 23 CYS H H 8.465 0.020 1 176 23 23 CYS HA H 5.000 0.020 1 177 23 23 CYS HB2 H 3.239 0.020 2 178 23 23 CYS HB3 H 2.552 0.020 2 179 23 23 CYS C C 176.595 0.3 1 180 23 23 CYS CA C 59.162 0.3 1 181 23 23 CYS CB C 32.775 0.3 1 182 23 23 CYS N N 121.416 0.3 1 183 24 24 SER H H 7.745 0.020 1 184 24 24 SER HA H 4.250 0.020 1 185 24 24 SER HB2 H 4.187 0.020 2 186 24 24 SER HB3 H 4.048 0.020 2 187 24 24 SER CA C 60.798 0.3 1 188 24 24 SER CB C 62.241 0.3 1 189 24 24 SER N N 114.738 0.3 1 190 25 25 VAL H H 8.394 0.020 1 191 25 25 VAL HA H 3.996 0.020 1 192 25 25 VAL HB H 2.237 0.020 1 193 25 25 VAL HG1 H 1.045 0.020 2 194 25 25 VAL HG2 H 0.729 0.020 2 195 25 25 VAL C C 173.908 0.3 1 196 25 25 VAL CA C 63.084 0.3 1 197 25 25 VAL CB C 31.623 0.3 1 198 25 25 VAL CG1 C 22.364 0.3 1 199 25 25 VAL CG2 C 20.983 0.3 1 200 25 25 VAL N N 124.615 0.3 1 201 26 26 ARG H H 8.189 0.020 1 202 26 26 ARG HA H 4.120 0.020 1 203 26 26 ARG HB2 H 1.737 0.020 1 204 26 26 ARG HB3 H 1.737 0.020 1 205 26 26 ARG HG2 H 1.664 0.020 1 206 26 26 ARG HG3 H 1.664 0.020 1 207 26 26 ARG HD2 H 3.163 0.020 1 208 26 26 ARG HD3 H 3.163 0.020 1 209 26 26 ARG C C 176.953 0.3 1 210 26 26 ARG CA C 55.693 0.3 1 211 26 26 ARG CB C 30.223 0.3 1 212 26 26 ARG CG C 27.358 0.3 1 213 26 26 ARG CD C 43.127 0.3 1 214 26 26 ARG N N 126.100 0.3 1 215 27 27 PHE H H 7.724 0.020 1 216 27 27 PHE HA H 4.917 0.020 1 217 27 27 PHE HB2 H 3.334 0.020 2 218 27 27 PHE HB3 H 2.623 0.020 2 219 27 27 PHE HD1 H 7.021 0.020 1 220 27 27 PHE HD2 H 7.021 0.020 1 221 27 27 PHE HE1 H 6.896 0.020 1 222 27 27 PHE HE2 H 6.896 0.020 1 223 27 27 PHE HZ H 6.612 0.020 1 224 27 27 PHE C C 176.545 0.3 1 225 27 27 PHE CA C 58.236 0.3 1 226 27 27 PHE CB C 38.814 0.3 1 227 27 27 PHE N N 122.765 0.3 1 228 28 28 SER H H 9.263 0.020 1 229 28 28 SER HA H 4.781 0.020 1 230 28 28 SER HB2 H 4.285 0.020 2 231 28 28 SER HB3 H 3.906 0.020 2 232 28 28 SER C C 174.882 0.3 1 233 28 28 SER CA C 57.463 0.3 1 234 28 28 SER CB C 65.827 0.3 1 235 28 28 SER N N 118.189 0.3 1 236 29 29 LEU H H 8.546 0.020 1 237 29 29 LEU HA H 4.181 0.020 1 238 29 29 LEU HB2 H 1.817 0.020 2 239 29 29 LEU HB3 H 1.625 0.020 2 240 29 29 LEU HG H 1.734 0.020 1 241 29 29 LEU HD1 H 0.963 0.020 2 242 29 29 LEU HD2 H 0.922 0.020 2 243 29 29 LEU C C 178.652 0.3 1 244 29 29 LEU CA C 57.991 0.3 1 245 29 29 LEU CB C 41.993 0.3 1 246 29 29 LEU CG C 27.130 0.3 1 247 29 29 LEU CD1 C 24.723 0.3 1 248 29 29 LEU CD2 C 23.533 0.3 1 249 29 29 LEU N N 119.604 0.3 1 250 30 30 THR H H 7.901 0.020 1 251 30 30 THR HA H 4.388 0.020 1 252 30 30 THR HB H 4.369 0.020 1 253 30 30 THR HG2 H 1.166 0.020 1 254 30 30 THR C C 174.051 0.3 1 255 30 30 THR CA C 61.795 0.3 1 256 30 30 THR CB C 68.995 0.3 1 257 30 30 THR CG2 C 21.800 0.3 1 258 30 30 THR N N 106.115 0.3 1 259 31 31 GLU H H 7.576 0.020 1 260 31 31 GLU HA H 4.662 0.020 1 261 31 31 GLU HB2 H 2.410 0.020 2 262 31 31 GLU HB3 H 1.940 0.020 2 263 31 31 GLU HG2 H 2.377 0.020 2 264 31 31 GLU HG3 H 1.976 0.020 2 265 31 31 GLU C C 174.447 0.3 1 266 31 31 GLU CA C 54.854 0.3 1 267 31 31 GLU CB C 30.521 0.3 1 268 31 31 GLU CG C 37.104 0.3 1 269 31 31 GLU N N 126.718 0.3 1 270 32 32 ARG H H 8.130 0.020 1 271 32 32 ARG HA H 4.222 0.020 1 272 32 32 ARG HB2 H 1.732 0.020 2 273 32 32 ARG HB3 H 1.674 0.020 2 274 32 32 ARG HG2 H 1.593 0.020 2 275 32 32 ARG HG3 H 1.548 0.020 2 276 32 32 ARG HD2 H 3.184 0.020 1 277 32 32 ARG HD3 H 3.184 0.020 1 278 32 32 ARG C C 175.720 0.3 1 279 32 32 ARG CA C 56.488 0.3 1 280 32 32 ARG CB C 30.720 0.3 1 281 32 32 ARG CG C 27.423 0.3 1 282 32 32 ARG CD C 43.127 0.3 1 283 32 32 ARG N N 124.072 0.3 1 284 33 33 ARG H H 7.825 0.020 1 285 33 33 ARG HA H 3.440 0.020 1 286 33 33 ARG HB2 H 0.891 0.020 2 287 33 33 ARG HB3 H 0.522 0.020 2 288 33 33 ARG HG2 H 0.780 0.020 2 289 33 33 ARG HG3 H 0.302 0.020 2 290 33 33 ARG HD2 H 2.787 0.020 2 291 33 33 ARG HD3 H 2.596 0.020 2 292 33 33 ARG C C 175.042 0.3 1 293 33 33 ARG CA C 55.447 0.3 1 294 33 33 ARG CB C 30.986 0.3 1 295 33 33 ARG CG C 25.745 0.3 1 296 33 33 ARG CD C 43.375 0.3 1 297 33 33 ARG N N 118.767 0.3 1 298 34 34 HIS H H 8.194 0.020 1 299 34 34 HIS HA H 4.895 0.020 1 300 34 34 HIS HB2 H 2.901 0.020 1 301 34 34 HIS HB3 H 2.901 0.020 1 302 34 34 HIS C C 173.768 0.3 1 303 34 34 HIS CA C 54.593 0.3 1 304 34 34 HIS CB C 32.475 0.3 1 305 34 34 HIS N N 119.275 0.3 1 306 35 35 HIS H H 9.199 0.020 1 307 35 35 HIS HA H 5.509 0.020 1 308 35 35 HIS HB2 H 2.886 0.020 2 309 35 35 HIS HB3 H 2.826 0.020 2 310 35 35 HIS C C 175.419 0.3 1 311 35 35 HIS CA C 55.605 0.3 1 312 35 35 HIS CB C 31.155 0.3 1 313 35 35 HIS N N 118.353 0.3 1 314 36 36 CYS H H 8.635 0.020 1 315 36 36 CYS HA H 4.408 0.020 1 316 36 36 CYS HB2 H 3.721 0.020 2 317 36 36 CYS HB3 H 2.867 0.020 2 318 36 36 CYS C C 177.876 0.3 1 319 36 36 CYS CA C 58.903 0.3 1 320 36 36 CYS CB C 32.352 0.3 1 321 36 36 CYS N N 124.223 0.3 1 322 37 37 ARG H H 9.113 0.020 1 323 37 37 ARG HA H 4.232 0.020 1 324 37 37 ARG HB2 H 1.975 0.020 1 325 37 37 ARG HB3 H 1.975 0.020 1 326 37 37 ARG HG2 H 1.899 0.020 1 327 37 37 ARG HG3 H 1.899 0.020 1 328 37 37 ARG HD2 H 3.407 0.020 2 329 37 37 ARG HD3 H 3.119 0.020 2 330 37 37 ARG C C 175.810 0.3 1 331 37 37 ARG CA C 57.426 0.3 1 332 37 37 ARG CB C 30.433 0.3 1 333 37 37 ARG CG C 28.446 0.3 1 334 37 37 ARG CD C 42.000 0.3 1 335 37 37 ARG N N 130.204 0.3 1 336 38 38 ASN H H 9.440 0.020 1 337 38 38 ASN HA H 4.953 0.020 1 338 38 38 ASN HB2 H 3.654 0.020 2 339 38 38 ASN HB3 H 2.261 0.020 2 340 38 38 ASN C C 175.242 0.3 1 341 38 38 ASN CA C 56.520 0.3 1 342 38 38 ASN CB C 39.693 0.3 1 343 38 38 ASN N N 119.340 0.3 1 344 39 39 CYS H H 8.916 0.020 1 345 39 39 CYS HA H 4.954 0.020 1 346 39 39 CYS HB2 H 3.421 0.020 2 347 39 39 CYS HB3 H 2.818 0.020 2 348 39 39 CYS C C 177.269 0.3 1 349 39 39 CYS CA C 58.988 0.3 1 350 39 39 CYS CB C 32.623 0.3 1 351 39 39 CYS N N 118.080 0.3 1 352 40 40 GLY H H 7.938 0.020 1 353 40 40 GLY HA2 H 4.230 0.020 2 354 40 40 GLY HA3 H 4.129 0.020 2 355 40 40 GLY C C 174.198 0.3 1 356 40 40 GLY CA C 46.704 0.3 1 357 40 40 GLY N N 112.786 0.3 1 358 41 41 GLN H H 8.091 0.020 1 359 41 41 GLN HA H 4.468 0.020 1 360 41 41 GLN HB2 H 2.484 0.020 2 361 41 41 GLN HB3 H 2.137 0.020 2 362 41 41 GLN HG2 H 2.626 0.020 2 363 41 41 GLN HG3 H 2.390 0.020 2 364 41 41 GLN C C 173.598 0.3 1 365 41 41 GLN CA C 55.862 0.3 1 366 41 41 GLN CB C 29.755 0.3 1 367 41 41 GLN CG C 35.338 0.3 1 368 41 41 GLN N N 119.165 0.3 1 369 42 42 LEU H H 8.276 0.020 1 370 42 42 LEU HA H 4.814 0.020 1 371 42 42 LEU HB2 H 1.821 0.020 2 372 42 42 LEU HB3 H 1.277 0.020 2 373 42 42 LEU HG H 1.526 0.020 1 374 42 42 LEU HD1 H 0.699 0.020 2 375 42 42 LEU HD2 H 0.402 0.020 2 376 42 42 LEU C C 177.019 0.3 1 377 42 42 LEU CA C 54.090 0.3 1 378 42 42 LEU CB C 44.061 0.3 1 379 42 42 LEU CG C 26.830 0.3 1 380 42 42 LEU CD1 C 25.204 0.3 1 381 42 42 LEU CD2 C 23.656 0.3 1 382 42 42 LEU N N 118.534 0.3 1 383 43 43 PHE H H 9.328 0.020 1 384 43 43 PHE HA H 6.290 0.020 1 385 43 43 PHE HB2 H 3.500 0.020 2 386 43 43 PHE HB3 H 2.369 0.020 2 387 43 43 PHE HD1 H 7.216 0.020 1 388 43 43 PHE HD2 H 7.216 0.020 1 389 43 43 PHE HE1 H 7.141 0.020 1 390 43 43 PHE HE2 H 7.141 0.020 1 391 43 43 PHE HZ H 7.504 0.020 1 392 43 43 PHE C C 174.936 0.3 1 393 43 43 PHE CA C 57.146 0.3 1 394 43 43 PHE CB C 46.972 0.3 1 395 43 43 PHE N N 120.705 0.3 1 396 44 44 CYS H H 10.049 0.020 1 397 44 44 CYS HA H 5.374 0.020 1 398 44 44 CYS HB2 H 3.763 0.020 2 399 44 44 CYS HB3 H 2.755 0.020 2 400 44 44 CYS C C 177.040 0.3 1 401 44 44 CYS CA C 57.674 0.3 1 402 44 44 CYS CB C 31.412 0.3 1 403 44 44 CYS N N 120.298 0.3 1 404 45 45 GLN H H 10.019 0.020 1 405 45 45 GLN HA H 3.533 0.020 1 406 45 45 GLN HB2 H 2.319 0.020 2 407 45 45 GLN HB3 H 2.066 0.020 2 408 45 45 GLN HG2 H 2.479 0.020 2 409 45 45 GLN HG3 H 2.254 0.020 2 410 45 45 GLN C C 176.724 0.3 1 411 45 45 GLN CA C 58.732 0.3 1 412 45 45 GLN CB C 27.581 0.3 1 413 45 45 GLN CG C 32.674 0.3 1 414 45 45 GLN N N 121.996 0.3 1 415 46 46 LYS H H 8.069 0.020 1 416 46 46 LYS HA H 4.047 0.020 1 417 46 46 LYS HB2 H 2.048 0.020 2 418 46 46 LYS HB3 H 1.950 0.020 2 419 46 46 LYS HG2 H 1.543 0.020 2 420 46 46 LYS HG3 H 1.461 0.020 2 421 46 46 LYS HD2 H 1.737 0.020 1 422 46 46 LYS HD3 H 1.737 0.020 1 423 46 46 LYS HE2 H 3.021 0.020 1 424 46 46 LYS HE3 H 3.021 0.020 1 425 46 46 LYS C C 179.924 0.3 1 426 46 46 LYS CA C 60.155 0.3 1 427 46 46 LYS CB C 32.672 0.3 1 428 46 46 LYS CG C 25.329 0.3 1 429 46 46 LYS CD C 29.451 0.3 1 430 46 46 LYS CE C 41.949 0.3 1 431 46 46 LYS N N 120.737 0.3 1 432 47 47 CYS H H 8.775 0.020 1 433 47 47 CYS HA H 4.161 0.020 1 434 47 47 CYS HB2 H 3.500 0.020 2 435 47 47 CYS HB3 H 3.272 0.020 2 436 47 47 CYS C C 175.239 0.3 1 437 47 47 CYS CA C 63.605 0.3 1 438 47 47 CYS CB C 30.790 0.3 1 439 47 47 CYS N N 120.629 0.3 1 440 48 48 SER H H 7.643 0.020 1 441 48 48 SER HA H 4.963 0.020 1 442 48 48 SER HB2 H 3.782 0.020 2 443 48 48 SER HB3 H 3.111 0.020 2 444 48 48 SER C C 173.097 0.3 1 445 48 48 SER CA C 56.457 0.3 1 446 48 48 SER CB C 62.250 0.3 1 447 48 48 SER N N 109.582 0.3 1 448 49 49 ARG H H 6.393 0.020 1 449 49 49 ARG HA H 4.092 0.020 1 450 49 49 ARG HB2 H 1.653 0.020 1 451 49 49 ARG HB3 H 1.653 0.020 1 452 49 49 ARG HG2 H 0.907 0.020 2 453 49 49 ARG HG3 H 0.096 0.020 2 454 49 49 ARG HD2 H 3.015 0.020 2 455 49 49 ARG HD3 H 2.781 0.020 2 456 49 49 ARG C C 174.143 0.3 1 457 49 49 ARG CA C 55.898 0.3 1 458 49 49 ARG CB C 28.422 0.3 1 459 49 49 ARG CG C 25.249 0.3 1 460 49 49 ARG CD C 43.501 0.3 1 461 49 49 ARG N N 117.413 0.3 1 462 50 50 PHE H H 6.925 0.020 1 463 50 50 PHE HA H 4.159 0.020 1 464 50 50 PHE HB2 H 2.697 0.020 2 465 50 50 PHE HB3 H 2.345 0.020 2 466 50 50 PHE HD1 H 6.462 0.020 1 467 50 50 PHE HD2 H 6.462 0.020 1 468 50 50 PHE HE1 H 7.062 0.020 1 469 50 50 PHE HE2 H 7.062 0.020 1 470 50 50 PHE HZ H 7.151 0.020 1 471 50 50 PHE C C 174.989 0.3 1 472 50 50 PHE CA C 56.654 0.3 1 473 50 50 PHE CB C 40.687 0.3 1 474 50 50 PHE N N 121.124 0.3 1 475 51 51 GLN H H 8.316 0.020 1 476 51 51 GLN HA H 5.427 0.020 1 477 51 51 GLN HB2 H 1.753 0.020 2 478 51 51 GLN HB3 H 1.721 0.020 2 479 51 51 GLN HG2 H 2.154 0.020 2 480 51 51 GLN HG3 H 2.050 0.020 2 481 51 51 GLN C C 175.690 0.3 1 482 51 51 GLN CA C 54.033 0.3 1 483 51 51 GLN CB C 32.750 0.3 1 484 51 51 GLN CG C 33.660 0.3 1 485 51 51 GLN N N 117.517 0.3 1 486 52 52 SER H H 9.107 0.020 1 487 52 52 SER HA H 4.657 0.020 1 488 52 52 SER HB2 H 3.702 0.020 2 489 52 52 SER HB3 H 3.379 0.020 2 490 52 52 SER C C 174.478 0.3 1 491 52 52 SER CA C 57.901 0.3 1 492 52 52 SER CB C 66.106 0.3 1 493 52 52 SER N N 113.621 0.3 1 494 53 53 GLU H H 8.924 0.020 1 495 53 53 GLU HA H 4.286 0.020 1 496 53 53 GLU HB2 H 1.996 0.020 1 497 53 53 GLU HB3 H 1.996 0.020 1 498 53 53 GLU HG2 H 2.035 0.020 1 499 53 53 GLU HG3 H 2.035 0.020 1 500 53 53 GLU C C 177.194 0.3 1 501 53 53 GLU CA C 57.578 0.3 1 502 53 53 GLU CB C 29.229 0.3 1 503 53 53 GLU CG C 36.076 0.3 1 504 53 53 GLU N N 126.470 0.3 1 505 54 54 ILE H H 8.259 0.020 1 506 54 54 ILE HA H 4.417 0.020 1 507 54 54 ILE HB H 1.859 0.020 1 508 54 54 ILE HG12 H 1.455 0.020 2 509 54 54 ILE HG13 H 0.857 0.020 2 510 54 54 ILE HG2 H 0.948 0.020 1 511 54 54 ILE HD1 H 0.668 0.020 1 512 54 54 ILE C C 176.247 0.3 1 513 54 54 ILE CA C 61.004 0.3 1 514 54 54 ILE CB C 39.157 0.3 1 515 54 54 ILE CG1 C 25.967 0.3 1 516 54 54 ILE CG2 C 19.344 0.3 1 517 54 54 ILE CD1 C 14.616 0.3 1 518 54 54 ILE N N 120.598 0.3 1 519 55 55 LYS H H 9.379 0.020 1 520 55 55 LYS HA H 4.068 0.020 1 521 55 55 LYS HB2 H 1.802 0.020 1 522 55 55 LYS HB3 H 1.802 0.020 1 523 55 55 LYS HG2 H 1.477 0.020 2 524 55 55 LYS HG3 H 1.417 0.020 2 525 55 55 LYS HD2 H 1.656 0.020 1 526 55 55 LYS HD3 H 1.656 0.020 1 527 55 55 LYS HE2 H 2.961 0.020 1 528 55 55 LYS HE3 H 2.961 0.020 1 529 55 55 LYS C C 181.060 0.3 1 530 55 55 LYS CA C 60.162 0.3 1 531 55 55 LYS CB C 32.006 0.3 1 532 55 55 LYS CG C 25.329 0.3 1 533 55 55 LYS CD C 29.180 0.3 1 534 55 55 LYS CE C 42.080 0.3 1 535 55 55 LYS N N 132.163 0.3 1 536 56 56 ARG H H 9.229 0.020 1 537 56 56 ARG HA H 4.147 0.020 1 538 56 56 ARG HB2 H 2.014 0.020 2 539 56 56 ARG HB3 H 1.670 0.020 2 540 56 56 ARG HG2 H 1.526 0.020 1 541 56 56 ARG HG3 H 1.526 0.020 1 542 56 56 ARG HD2 H 3.300 0.020 2 543 56 56 ARG HD3 H 3.197 0.020 2 544 56 56 ARG C C 176.539 0.3 1 545 56 56 ARG CA C 58.832 0.3 1 546 56 56 ARG CB C 30.224 0.3 1 547 56 56 ARG CG C 27.966 0.3 1 548 56 56 ARG CD C 42.932 0.3 1 549 56 56 ARG N N 119.935 0.3 1 550 57 57 LEU H H 6.858 0.020 1 551 57 57 LEU HA H 4.536 0.020 1 552 57 57 LEU HB2 H 1.819 0.020 2 553 57 57 LEU HB3 H 1.497 0.020 2 554 57 57 LEU HG H 1.474 0.020 1 555 57 57 LEU HD1 H 1.062 0.020 2 556 57 57 LEU HD2 H 0.915 0.020 2 557 57 57 LEU C C 175.540 0.3 1 558 57 57 LEU CA C 53.579 0.3 1 559 57 57 LEU CB C 42.996 0.3 1 560 57 57 LEU CG C 27.200 0.3 1 561 57 57 LEU CD1 C 25.955 0.3 1 562 57 57 LEU CD2 C 22.037 0.3 1 563 57 57 LEU N N 116.002 0.3 1 564 58 58 LYS H H 8.146 0.020 1 565 58 58 LYS HA H 3.892 0.020 1 566 58 58 LYS HB2 H 2.090 0.020 2 567 58 58 LYS HB3 H 1.968 0.020 2 568 58 58 LYS HG2 H 1.386 0.020 1 569 58 58 LYS HG3 H 1.386 0.020 1 570 58 58 LYS HD2 H 1.682 0.020 1 571 58 58 LYS HD3 H 1.682 0.020 1 572 58 58 LYS HE2 H 3.018 0.020 1 573 58 58 LYS HE3 H 3.018 0.020 1 574 58 58 LYS C C 175.562 0.3 1 575 58 58 LYS CA C 57.362 0.3 1 576 58 58 LYS CB C 28.968 0.3 1 577 58 58 LYS CG C 25.194 0.3 1 578 58 58 LYS CD C 28.405 0.3 1 579 58 58 LYS CE C 42.333 0.3 1 580 58 58 LYS N N 115.598 0.3 1 581 59 59 ILE H H 7.668 0.020 1 582 59 59 ILE HA H 4.304 0.020 1 583 59 59 ILE HB H 1.722 0.020 1 584 59 59 ILE HG12 H 1.601 0.020 2 585 59 59 ILE HG13 H 0.995 0.020 2 586 59 59 ILE HG2 H 1.141 0.020 1 587 59 59 ILE HD1 H 0.941 0.020 1 588 59 59 ILE C C 176.743 0.3 1 589 59 59 ILE CA C 61.291 0.3 1 590 59 59 ILE CB C 38.759 0.3 1 591 59 59 ILE CG1 C 26.909 0.3 1 592 59 59 ILE CG2 C 18.131 0.3 1 593 59 59 ILE CD1 C 14.074 0.3 1 594 59 59 ILE N N 119.216 0.3 1 595 60 60 SER H H 8.717 0.020 1 596 60 60 SER HA H 4.518 0.020 1 597 60 60 SER HB2 H 4.003 0.020 2 598 60 60 SER HB3 H 3.784 0.020 2 599 60 60 SER C C 173.303 0.3 1 600 60 60 SER CA C 58.411 0.3 1 601 60 60 SER CB C 63.565 0.3 1 602 60 60 SER N N 123.251 0.3 1 603 61 61 SER H H 7.461 0.020 1 604 61 61 SER C C 170.984 0.3 1 605 61 61 SER CA C 55.712 0.3 1 606 61 61 SER CB C 63.736 0.3 1 607 61 61 SER N N 117.401 0.3 1 608 62 62 PRO HA H 3.918 0.020 1 609 62 62 PRO HB2 H 1.903 0.020 2 610 62 62 PRO HB3 H 1.785 0.020 2 611 62 62 PRO HG2 H 2.117 0.020 2 612 62 62 PRO HG3 H 1.903 0.020 2 613 62 62 PRO HD2 H 3.946 0.020 2 614 62 62 PRO HD3 H 3.579 0.020 2 615 62 62 PRO C C 176.464 0.3 1 616 62 62 PRO CA C 63.379 0.3 1 617 62 62 PRO CB C 32.185 0.3 1 618 62 62 PRO CG C 28.108 0.3 1 619 62 62 PRO CD C 50.470 0.3 1 620 63 63 VAL H H 8.098 0.020 1 621 63 63 VAL HA H 4.707 0.020 1 622 63 63 VAL HB H 2.272 0.020 1 623 63 63 VAL HG1 H 0.988 0.020 2 624 63 63 VAL HG2 H 0.947 0.020 2 625 63 63 VAL C C 174.483 0.3 1 626 63 63 VAL CA C 59.125 0.3 1 627 63 63 VAL CB C 36.667 0.3 1 628 63 63 VAL CG1 C 22.063 0.3 1 629 63 63 VAL CG2 C 18.888 0.3 1 630 63 63 VAL N N 117.726 0.3 1 631 64 64 ARG H H 8.174 0.020 1 632 64 64 ARG HA H 4.447 0.020 1 633 64 64 ARG HB2 H 2.015 0.020 2 634 64 64 ARG HB3 H 1.801 0.020 2 635 64 64 ARG HG2 H 1.178 0.020 1 636 64 64 ARG HG3 H 1.178 0.020 1 637 64 64 ARG HD2 H 3.289 0.020 1 638 64 64 ARG HD3 H 3.289 0.020 1 639 64 64 ARG C C 175.517 0.3 1 640 64 64 ARG CA C 57.718 0.3 1 641 64 64 ARG CB C 31.153 0.3 1 642 64 64 ARG CG C 28.155 0.3 1 643 64 64 ARG CD C 43.193 0.3 1 644 64 64 ARG N N 121.168 0.3 1 645 65 65 VAL H H 8.127 0.020 1 646 65 65 VAL HA H 5.935 0.020 1 647 65 65 VAL HB H 2.315 0.020 1 648 65 65 VAL HG1 H 0.958 0.020 2 649 65 65 VAL HG2 H 0.751 0.020 2 650 65 65 VAL C C 173.959 0.3 1 651 65 65 VAL CA C 57.780 0.3 1 652 65 65 VAL CB C 37.865 0.3 1 653 65 65 VAL CG1 C 22.667 0.3 1 654 65 65 VAL CG2 C 19.370 0.3 1 655 65 65 VAL N N 117.939 0.3 1 656 66 66 CYS H H 8.712 0.020 1 657 66 66 CYS HA H 4.742 0.020 1 658 66 66 CYS HB2 H 2.237 0.020 2 659 66 66 CYS HB3 H 1.152 0.020 2 660 66 66 CYS C C 175.206 0.3 1 661 66 66 CYS CA C 56.524 0.3 1 662 66 66 CYS CB C 31.105 0.3 1 663 66 66 CYS N N 116.679 0.3 1 664 67 67 GLN H H 7.831 0.020 1 665 67 67 GLN HA H 2.802 0.020 1 666 67 67 GLN HB2 H 2.054 0.020 1 667 67 67 GLN HB3 H 2.054 0.020 1 668 67 67 GLN HG2 H 2.225 0.020 2 669 67 67 GLN HG3 H 1.845 0.020 2 670 67 67 GLN C C 177.033 0.3 1 671 67 67 GLN CA C 59.595 0.3 1 672 67 67 GLN CB C 29.469 0.3 1 673 67 67 GLN CG C 33.966 0.3 1 674 67 67 GLN N N 118.396 0.3 1 675 68 68 ASN H H 8.246 0.020 1 676 68 68 ASN HA H 4.465 0.020 1 677 68 68 ASN HB2 H 2.946 0.020 2 678 68 68 ASN HB3 H 2.855 0.020 2 679 68 68 ASN C C 178.477 0.3 1 680 68 68 ASN CA C 56.615 0.3 1 681 68 68 ASN CB C 38.564 0.3 1 682 68 68 ASN N N 117.245 0.3 1 683 69 69 CYS H H 8.998 0.020 1 684 69 69 CYS HA H 3.913 0.020 1 685 69 69 CYS HB2 H 3.156 0.020 2 686 69 69 CYS HB3 H 2.568 0.020 2 687 69 69 CYS C C 176.693 0.3 1 688 69 69 CYS CA C 65.778 0.3 1 689 69 69 CYS CB C 29.081 0.3 1 690 69 69 CYS N N 122.913 0.3 1 691 70 70 TYR H H 8.852 0.020 1 692 70 70 TYR HA H 3.660 0.020 1 693 70 70 TYR HB2 H 2.622 0.020 2 694 70 70 TYR HB3 H 2.476 0.020 2 695 70 70 TYR HD1 H 6.294 0.020 1 696 70 70 TYR HD2 H 6.294 0.020 1 697 70 70 TYR HE1 H 6.802 0.020 1 698 70 70 TYR HE2 H 6.802 0.020 1 699 70 70 TYR C C 177.598 0.3 1 700 70 70 TYR CA C 62.844 0.3 1 701 70 70 TYR CB C 37.692 0.3 1 702 70 70 TYR N N 119.695 0.3 1 703 71 71 TYR H H 7.772 0.020 1 704 71 71 TYR HA H 3.978 0.020 1 705 71 71 TYR HB2 H 3.108 0.020 2 706 71 71 TYR HB3 H 2.995 0.020 2 707 71 71 TYR HD1 H 7.165 0.020 1 708 71 71 TYR HD2 H 7.165 0.020 1 709 71 71 TYR HE1 H 6.745 0.020 1 710 71 71 TYR HE2 H 6.745 0.020 1 711 71 71 TYR C C 178.839 0.3 1 712 71 71 TYR CA C 61.700 0.3 1 713 71 71 TYR CB C 37.560 0.3 1 714 71 71 TYR N N 116.148 0.3 1 715 72 72 ASN H H 8.142 0.020 1 716 72 72 ASN HA H 4.447 0.020 1 717 72 72 ASN HB2 H 2.829 0.020 1 718 72 72 ASN HB3 H 2.829 0.020 1 719 72 72 ASN C C 178.215 0.3 1 720 72 72 ASN CA C 56.212 0.3 1 721 72 72 ASN CB C 38.271 0.3 1 722 72 72 ASN N N 119.577 0.3 1 723 73 73 LEU H H 8.713 0.020 1 724 73 73 LEU HA H 4.078 0.020 1 725 73 73 LEU HB2 H 1.751 0.020 2 726 73 73 LEU HB3 H 1.417 0.020 2 727 73 73 LEU HG H 1.815 0.020 1 728 73 73 LEU HD1 H 0.748 0.020 2 729 73 73 LEU HD2 H 0.962 0.020 2 730 73 73 LEU C C 179.193 0.3 1 731 73 73 LEU CA C 57.056 0.3 1 732 73 73 LEU CB C 41.964 0.3 1 733 73 73 LEU CG C 27.535 0.3 1 734 73 73 LEU CD1 C 26.359 0.3 1 735 73 73 LEU CD2 C 23.185 0.3 1 736 73 73 LEU N N 120.548 0.3 1 737 74 74 GLN H H 7.558 0.020 1 738 74 74 GLN HA H 3.937 0.020 1 739 74 74 GLN HB2 H 1.880 0.020 2 740 74 74 GLN HB3 H 1.665 0.020 2 741 74 74 GLN HG2 H 1.926 0.020 1 742 74 74 GLN HG3 H 1.926 0.020 1 743 74 74 GLN C C 176.843 0.3 1 744 74 74 GLN CA C 57.036 0.3 1 745 74 74 GLN CB C 28.376 0.3 1 746 74 74 GLN CG C 33.467 0.3 1 747 74 74 GLN N N 117.183 0.3 1 748 75 75 HIS H H 7.663 0.020 1 749 75 75 HIS HA H 4.560 0.020 1 750 75 75 HIS HB2 H 3.292 0.020 2 751 75 75 HIS HB3 H 3.007 0.020 2 752 75 75 HIS C C 174.912 0.3 1 753 75 75 HIS CA C 56.229 0.3 1 754 75 75 HIS CB C 29.049 0.3 1 755 75 75 HIS N N 116.251 0.3 1 756 76 76 GLU H H 7.819 0.020 1 757 76 76 GLU HA H 4.237 0.020 1 758 76 76 GLU HB2 H 2.080 0.020 2 759 76 76 GLU HB3 H 2.014 0.020 2 760 76 76 GLU HG2 H 2.304 0.020 2 761 76 76 GLU HG3 H 2.235 0.020 2 762 76 76 GLU C C 176.428 0.3 1 763 76 76 GLU CA C 57.060 0.3 1 764 76 76 GLU CB C 29.996 0.3 1 765 76 76 GLU CG C 36.468 0.3 1 766 76 76 GLU N N 120.337 0.3 1 767 77 77 ARG H H 8.196 0.020 1 768 77 77 ARG HA H 4.355 0.020 1 769 77 77 ARG HB2 H 1.908 0.020 2 770 77 77 ARG HB3 H 1.786 0.020 2 771 77 77 ARG HG2 H 1.640 0.020 1 772 77 77 ARG HG3 H 1.640 0.020 1 773 77 77 ARG HD2 H 3.203 0.020 1 774 77 77 ARG HD3 H 3.203 0.020 1 775 77 77 ARG C C 175.897 0.3 1 776 77 77 ARG CA C 56.186 0.3 1 777 77 77 ARG CB C 30.905 0.3 1 778 77 77 ARG CG C 27.096 0.3 1 779 77 77 ARG CD C 43.389 0.3 1 780 77 77 ARG N N 121.508 0.3 1 781 78 78 GLY H H 7.983 0.020 1 782 78 78 GLY C C 178.970 0.3 1 783 78 78 GLY CA C 46.159 0.3 1 784 78 78 GLY N N 115.580 0.3 1 stop_ save_