data_17813 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the UHRF1 PHD domain ; _BMRB_accession_number 17813 _BMRB_flat_file_name bmr17813.str _Entry_type original _Submission_date 2011-07-28 _Accession_date 2011-07-28 _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 Wang Chengkun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 336 "13C chemical shifts" 248 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-15 update BMRB 'update entry citation' 2011-09-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for site-specific reading of unmodified R2 of histone H3 tail by UHRF1 PHD finger.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21808299 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Chengkun . . 2 Shen Jie . . 3 Yang Zhongzheng . . 4 Chen Ping . . 5 Zhao Bin . . 6 Hu Wei . . 7 Lan Wenxian . . 8 Tong Xiaotian . . 9 Wu Houming . . 10 Li Guohong . . 11 Cao Chunyang . . stop_ _Journal_abbreviation 'Cell Res.' _Journal_name_full 'Cell research' _Journal_volume 21 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1379 _Page_last 1382 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR structure of the UHRF1 PHD domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UHRF1 PHD domain' $entity_1 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 'ZINC ION_3' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7849.913 _Mol_thiol_state present _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; SGPSCKHCKDDVNRLCRVCA CHLCGGRQDPDKQLMCDECD MAFHIYCLDPPLSSVPSEDE WYCPECRND ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLY 3 3 PRO 4 4 SER 5 5 CYS 6 6 LYS 7 7 HIS 8 8 CYS 9 9 LYS 10 10 ASP 11 11 ASP 12 12 VAL 13 13 ASN 14 14 ARG 15 15 LEU 16 16 CYS 17 17 ARG 18 18 VAL 19 19 CYS 20 20 ALA 21 21 CYS 22 22 HIS 23 23 LEU 24 24 CYS 25 25 GLY 26 26 GLY 27 27 ARG 28 28 GLN 29 29 ASP 30 30 PRO 31 31 ASP 32 32 LYS 33 33 GLN 34 34 LEU 35 35 MET 36 36 CYS 37 37 ASP 38 38 GLU 39 39 CYS 40 40 ASP 41 41 MET 42 42 ALA 43 43 PHE 44 44 HIS 45 45 ILE 46 46 TYR 47 47 CYS 48 48 LEU 49 49 ASP 50 50 PRO 51 51 PRO 52 52 LEU 53 53 SER 54 54 SER 55 55 VAL 56 56 PRO 57 57 SER 58 58 GLU 59 59 ASP 60 60 GLU 61 61 TRP 62 62 TYR 63 63 CYS 64 64 PRO 65 65 GLU 66 66 CYS 67 67 ARG 68 68 ASN 69 69 ASP 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 BMRB 17808 E3_ubiquitin-protein_ligase_UHRF1 100.00 69 100.00 100.00 1.49e-41 BMRB 17812 entity_1 100.00 69 100.00 100.00 1.49e-41 PDB 2LGG "Structure Of Phd Domain Of Uhrf1 In Complex With H3 Peptide" 100.00 69 100.00 100.00 1.49e-41 PDB 2LGK "Nmr Structure Of Uhrf1 Phd Domains In A Complex With Histone H3 Peptide" 100.00 69 100.00 100.00 1.49e-41 PDB 2LGL "Nmr Structure Of The Uhrf1 Phd Domain" 100.00 69 100.00 100.00 1.49e-41 PDB 3ASK "Structure Of Uhrf1 In Complex With Histone Tail" 100.00 226 100.00 100.00 1.58e-42 PDB 3ASL "Structure Of Uhrf1 In Complex With Histone Tail" 100.00 70 100.00 100.00 1.25e-41 PDB 3SHB "Crystal Structure Of Phd Domain Of Uhrf1" 100.00 77 100.00 100.00 1.47e-41 PDB 3SOU "Structure Of Uhrf1 Phd Finger In Complex With Histone H3 1-9 Peptide" 100.00 70 100.00 100.00 1.25e-41 PDB 3SOW "Structure Of Uhrf1 Phd Finger In Complex With Histone H3k4me3 1-9 Peptide" 100.00 70 100.00 100.00 1.25e-41 PDB 3SOX "Structure Of Uhrf1 Phd Finger In The Free Form" 100.00 70 100.00 100.00 1.25e-41 PDB 3T6R "Structure Of Uhrf1 In Complex With Unmodified H3 N-terminal Tail" 95.65 72 100.00 100.00 1.68e-39 PDB 3ZVY "Phd Finger Of Human Uhrf1 In Complex With Unmodified Histone H3 N-Terminal Tail" 100.00 72 100.00 100.00 9.91e-42 PDB 3ZVZ "Phd Finger Of Human Uhrf1" 76.81 57 100.00 100.00 8.39e-30 PDB 4GY5 "Crystal Structure Of The Tandem Tudor Domain And Plant Homeodomain Of Uhrf1 With Histone H3k9me3" 100.00 241 100.00 100.00 3.35e-42 DBJ BAF36719 "hNP95 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 DBJ BAF36720 "hNP95 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 DBJ BAF82078 "unnamed protein product [Homo sapiens]" 100.00 793 100.00 100.00 6.79e-41 DBJ BAG37156 "unnamed protein product [Homo sapiens]" 100.00 793 100.00 100.00 6.72e-41 GB AAF28469 "transcription factor ICBP90 [Homo sapiens]" 100.00 793 100.00 100.00 6.99e-41 GB AAI13876 "Ubiquitin-like with PHD and ring finger domains 1 [Homo sapiens]" 100.00 806 100.00 100.00 7.65e-41 GB AAK55744 "nuclear zinc finger protein Np95 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 GB AAV40831 "ubiquitin-like, containing PHD and RING finger domains, 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 GB ABQ59043 "UHRF1 protein [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001041666 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001276979 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001276980 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_001276981 "E3 ubiquitin-protein ligase UHRF1 isoform 1 [Homo sapiens]" 100.00 793 100.00 100.00 7.28e-41 REF NP_037414 "E3 ubiquitin-protein ligase UHRF1 isoform 2 [Homo sapiens]" 100.00 806 100.00 100.00 6.65e-41 SP Q96T88 "RecName: Full=E3 ubiquitin-protein ligase UHRF1; AltName: Full=Inverted CCAAT box-binding protein of 90 kDa; AltName: Full=Nucl" 100.00 793 100.00 100.00 7.28e-41 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 Wed Aug 17 17:12:20 2011 ; 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 $entity_1 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 $entity_1 'recombinant technology' . Escherichia coli . pETDuet $ZN 'recombinant technology' . Escherichia coli . pGEX-6P-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 $entity_1 1.5 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 137 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' DTT 3 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 293.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 'UHRF1 PHD domain' _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 1 311 1 SER HB2 H 4.430 0.012 . 2 311 1 SER HB3 H 3.815 0.006 . 3 311 1 SER HG H 8.161 0.029 . 4 311 1 SER C C 176.570 0.000 . 5 311 1 SER CA C 58.230 0.194 . 6 311 1 SER CB C 64.320 0.129 . 7 311 1 SER N N 118.344 0.065 . 8 312 2 GLY H H 7.807 0.016 . 9 312 2 GLY HA2 H 4.021 0.007 . 10 312 2 GLY HA3 H 4.021 0.007 . 11 312 2 GLY CA C 44.750 0.075 . 12 312 2 GLY N N 110.635 0.129 . 13 314 4 SER H H 10.352 0.075 . 14 314 4 SER HA H 4.419 0.015 . 15 314 4 SER HB2 H 3.806 0.006 . 16 314 4 SER HB3 H 3.882 0.035 . 17 314 4 SER C C 175.758 0.000 . 18 314 4 SER CB C 63.883 0.217 . 19 314 4 SER N N 120.932 0.025 . 20 315 5 CYS H H 9.204 0.012 . 21 315 5 CYS HA H 4.654 0.013 . 22 315 5 CYS HB2 H 3.308 0.007 . 23 315 5 CYS HB3 H 2.530 0.012 . 24 315 5 CYS C C 176.726 0.000 . 25 315 5 CYS CA C 58.228 0.144 . 26 315 5 CYS CB C 32.482 0.067 . 27 315 5 CYS N N 125.726 0.064 . 28 316 6 LYS H H 8.945 0.009 . 29 316 6 LYS HA H 4.656 0.008 . 30 316 6 LYS HE2 H 3.146 0.011 . 31 316 6 LYS HE3 H 3.000 0.013 . 32 316 6 LYS C C 177.105 0.000 . 33 316 6 LYS CA C 58.057 0.197 . 34 316 6 LYS CB C 32.344 0.000 . 35 316 6 LYS CE C 41.250 0.847 . 36 316 6 LYS N N 127.481 0.062 . 37 317 7 HIS H H 8.891 0.018 . 38 317 7 HIS HA H 4.345 0.007 . 39 317 7 HIS HB2 H 3.159 0.015 . 40 317 7 HIS HB3 H 2.756 0.018 . 41 317 7 HIS C C 176.465 0.000 . 42 317 7 HIS CA C 59.380 0.107 . 43 317 7 HIS CB C 31.189 0.310 . 44 317 7 HIS N N 122.050 0.021 . 45 318 8 CYS H H 8.094 0.020 . 46 318 8 CYS HA H 4.807 0.012 . 47 318 8 CYS HB2 H 3.533 0.024 . 48 318 8 CYS HB3 H 3.050 0.025 . 49 318 8 CYS C C 176.936 0.000 . 50 318 8 CYS CA C 58.169 0.000 . 51 318 8 CYS CB C 31.785 0.392 . 52 318 8 CYS N N 115.749 0.036 . 53 319 9 LYS H H 7.884 0.024 . 54 319 9 LYS HA H 3.868 0.010 . 55 319 9 LYS HB2 H 2.018 0.046 . 56 319 9 LYS HB3 H 1.953 0.034 . 57 319 9 LYS HG2 H 1.473 0.309 . 58 319 9 LYS HG3 H 1.244 0.033 . 59 319 9 LYS HD2 H 1.596 0.015 . 60 319 9 LYS HE2 H 2.987 0.013 . 61 319 9 LYS C C 174.533 0.000 . 62 319 9 LYS CA C 57.782 0.070 . 63 319 9 LYS CB C 28.852 0.678 . 64 319 9 LYS CD C 29.322 0.158 . 65 319 9 LYS N N 120.183 0.103 . 66 320 10 ASP H H 8.844 0.020 . 67 320 10 ASP HA H 4.191 0.008 . 68 320 10 ASP HB2 H 3.079 0.041 . 69 320 10 ASP HB3 H 2.986 0.015 . 70 320 10 ASP C C 178.069 0.000 . 71 320 10 ASP CA C 54.638 0.157 . 72 320 10 ASP CB C 38.718 0.557 . 73 320 10 ASP N N 117.957 0.056 . 74 321 11 ASP H H 7.226 0.023 . 75 321 11 ASP HA H 4.568 0.016 . 76 321 11 ASP HB2 H 2.918 0.012 . 77 321 11 ASP HB3 H 2.618 0.033 . 78 321 11 ASP C C 176.983 0.000 . 79 321 11 ASP CA C 53.959 0.414 . 80 321 11 ASP CB C 41.291 0.483 . 81 321 11 ASP N N 119.171 0.070 . 82 322 12 VAL H H 8.079 0.013 . 83 322 12 VAL HB H 2.273 0.015 . 84 322 12 VAL HG1 H 0.989 0.023 . 85 322 12 VAL HG2 H 0.949 0.012 . 86 322 12 VAL C C 176.983 0.000 . 87 322 12 VAL CA C 63.794 0.068 . 88 322 12 VAL CB C 31.488 0.315 . 89 322 12 VAL CG1 C 21.226 0.135 . 90 322 12 VAL CG2 C 20.011 0.409 . 91 322 12 VAL N N 122.636 0.135 . 92 323 13 ASN H H 8.498 0.014 . 93 323 13 ASN HA H 4.671 0.005 . 94 323 13 ASN HB2 H 2.748 0.014 . 95 323 13 ASN HB3 H 2.587 0.051 . 96 323 13 ASN C C 175.688 0.000 . 97 323 13 ASN CA C 53.924 0.294 . 98 323 13 ASN CB C 39.287 0.140 . 99 323 13 ASN N N 118.101 0.082 . 100 324 14 ARG H H 7.897 0.017 . 101 324 14 ARG HA H 4.574 0.014 . 102 324 14 ARG HB2 H 1.920 0.043 . 103 324 14 ARG HB3 H 1.777 0.022 . 104 324 14 ARG HG2 H 1.300 0.013 . 105 324 14 ARG HG3 H 1.662 0.019 . 106 324 14 ARG HD2 H 3.277 0.063 . 107 324 14 ARG HD3 H 3.050 0.020 . 108 324 14 ARG C C 173.002 0.000 . 109 324 14 ARG CA C 54.783 0.412 . 110 324 14 ARG CB C 32.661 0.252 . 111 324 14 ARG CG C 25.362 0.08 . 112 324 14 ARG CD C 42.768 0.509 . 113 324 14 ARG N N 120.411 0.064 . 114 325 15 LEU H H 8.418 0.014 . 115 325 15 LEU HA H 4.566 0.021 . 116 325 15 LEU HB2 H 1.790 0.011 . 117 325 15 LEU HB3 H 1.818 0.022 . 118 325 15 LEU HG H 1.172 0.010 . 119 325 15 LEU C C 177.550 0.000 . 120 325 15 LEU CA C 55.233 0.375 . 121 325 15 LEU CB C 42.700 0.261 . 122 325 15 LEU CG C 26.704 0.137 . 123 325 15 LEU CD1 C 28.383 0.023 . 124 325 15 LEU N N 124.200 0.016 . 125 326 16 CYS H H 9.215 0.016 . 126 326 16 CYS HA H 4.420 0.016 . 127 326 16 CYS HB2 H 3.706 0.014 . 128 326 16 CYS HB3 H 2.966 0.010 . 129 326 16 CYS C C 174.848 0.000 . 130 326 16 CYS CA C 60.598 0.145 . 131 326 16 CYS CB C 32.893 0.236 . 132 326 16 CYS N N 124.365 0.018 . 133 327 17 ARG H H 8.855 0.020 . 134 327 17 ARG HA H 4.791 0.011 . 135 327 17 ARG HB2 H 1.830 0.011 . 136 327 17 ARG HB3 H 1.603 0.010 . 137 327 17 ARG HG2 H 1.361 0.106 . 138 327 17 ARG HD2 H 3.395 0.197 . 139 327 17 ARG HD3 H 3.033 0.016 . 140 327 17 ARG C C 175.106 0.000 . 141 327 17 ARG CA C 56.547 0.112 . 142 327 17 ARG CB C 29.630 0.237 . 143 327 17 ARG CG C 25.634 0.000 . 144 327 17 ARG CD C 42.779 0.385 . 145 327 17 ARG N N 127.129 0.041 . 146 328 18 VAL H H 9.050 0.019 . 147 328 18 VAL HA H 4.114 0.014 . 148 328 18 VAL HB H 1.902 0.046 . 149 328 18 VAL HG1 H 0.885 0.012 . 150 328 18 VAL HG2 H 0.414 0.015 . 151 328 18 VAL C C 177.635 0.000 . 152 328 18 VAL CA C 65.668 0.074 . 153 328 18 VAL CB C 32.453 0.061 . 154 328 18 VAL CG1 C 20.846 0.107 . 155 328 18 VAL N N 123.248 0.023 . 156 329 19 CYS H H 8.320 0.019 . 157 329 19 CYS HA H 4.916 0.009 . 158 329 19 CYS HB2 H 3.193 0.012 . 159 329 19 CYS HB3 H 2.739 0.011 . 160 329 19 CYS C C 174.962 0.000 . 161 329 19 CYS CA C 58.384 0.063 . 162 329 19 CYS CB C 31.908 0.084 . 163 329 19 CYS N N 117.849 0.063 . 164 330 20 ALA H H 7.037 0.018 . 165 330 20 ALA HA H 4.605 0.009 . 166 330 20 ALA HB H 1.339 0.011 . 167 330 20 ALA C C 174.152 0.000 . 168 330 20 ALA CA C 50.381 0.145 . 169 330 20 ALA CB C 19.355 0.098 . 170 330 20 ALA N N 130.848 0.041 . 171 331 21 CYS H H 7.123 0.008 . 172 331 21 CYS HA H 4.685 0.047 . 173 331 21 CYS HB2 H 3.603 0.016 . 174 331 21 CYS HB3 H 3.150 0.009 . 175 331 21 CYS C C 178.081 0.000 . 176 331 21 CYS CA C 60.137 0.045 . 177 331 21 CYS CB C 30.399 0.027 . 178 331 21 CYS N N 118.828 0.045 . 179 332 22 HIS H H 9.637 0.022 . 180 332 22 HIS HA H 4.975 0.601 . 181 332 22 HIS HB2 H 2.733 0.010 . 182 332 22 HIS HB3 H 2.674 0.008 . 183 332 22 HIS C C 174.344 0.000 . 184 332 22 HIS CA C 52.809 8.835 . 185 332 22 HIS CB C 29.382 0.310 . 186 332 22 HIS N N 127.771 0.041 . 187 333 23 LEU H H 8.758 0.022 . 188 333 23 LEU HA H 4.561 0.012 . 189 333 23 LEU HB2 H 1.785 0.023 . 190 333 23 LEU HB3 H 1.842 0.013 . 191 333 23 LEU HD1 H 1.169 0.013 . 192 333 23 LEU HD2 H 1.090 0.006 . 193 333 23 LEU C C 176.573 0.000 . 194 333 23 LEU CA C 56.224 0.222 . 195 333 23 LEU CB C 43.247 0.130 . 196 333 23 LEU CG C 26.003 0.991 . 197 333 23 LEU CD1 C 22.755 0.034 . 198 333 23 LEU N N 118.473 0.079 . 199 334 24 CYS H H 8.342 0.020 . 200 334 24 CYS HA H 5.054 0.007 . 201 334 24 CYS HB2 H 3.356 0.067 . 202 334 24 CYS HB3 H 3.156 0.015 . 203 334 24 CYS C C 176.956 0.000 . 204 334 24 CYS CA C 59.022 0.075 . 205 334 24 CYS CB C 32.409 0.164 . 206 334 24 CYS N N 118.788 0.053 . 207 335 25 GLY H H 8.567 0.018 . 208 335 25 GLY HA2 H 3.789 0.011 . 209 335 25 GLY HA3 H 3.789 0.011 . 210 335 25 GLY C C 175.028 0.000 . 211 335 25 GLY CA C 45.784 0.093 . 212 335 25 GLY N N 116.131 0.046 . 213 336 26 GLY H H 9.545 0.006 . 214 336 26 GLY HA2 H 4.137 0.018 . 215 336 26 GLY HA3 H 4.137 0.018 . 216 336 26 GLY C C 174.381 0.000 . 217 336 26 GLY CA C 45.024 0.087 . 218 336 26 GLY N N 111.667 0.049 . 219 337 27 ARG H H 8.787 0.025 . 220 337 27 ARG HA H 4.013 0.882 . 221 337 27 ARG HB2 H 2.308 0.038 . 222 337 27 ARG HB3 H 1.924 0.013 . 223 337 27 ARG HD2 H 3.602 0.054 . 224 337 27 ARG C C 175.474 0.000 . 225 337 27 ARG CA C 47.132 11.400 . 226 337 27 ARG CB C 31.363 0.050 . 227 337 27 ARG N N 119.315 0.051 . 228 338 28 GLN H H 9.456 0.022 . 229 338 28 GLN HA H 4.334 0.012 . 230 338 28 GLN HB2 H 1.654 0.014 . 231 338 28 GLN HB3 H 1.584 0.023 . 232 338 28 GLN HG2 H 2.187 0.005 . 233 338 28 GLN HG3 H 2.012 0.010 . 234 338 28 GLN C C 174.538 0.000 . 235 338 28 GLN CA C 55.736 0.101 . 236 338 28 GLN CB C 28.343 0.528 . 237 338 28 GLN N N 120.922 0.056 . 238 339 29 ASP H H 9.556 0.006 . 239 339 29 ASP HA H 4.590 0.005 . 240 339 29 ASP HB2 H 3.106 0.015 . 241 339 29 ASP HB3 H 3.106 0.015 . 242 339 29 ASP CA C 55.308 0.127 . 243 339 29 ASP CB C 41.546 0.526 . 244 339 29 ASP N N 117.192 0.062 . 245 340 30 PRO HA H 4.417 0.011 . 246 340 30 PRO HB2 H 2.036 0.068 . 247 340 30 PRO HB3 H 1.892 0.016 . 248 340 30 PRO HG2 H 2.175 0.003 . 249 340 30 PRO HG3 H 2.285 0.008 . 250 340 30 PRO HD2 H 3.817 0.037 . 251 340 30 PRO HD3 H 3.833 0.008 . 252 340 30 PRO C C 177.904 0.000 . 253 340 30 PRO CA C 65.790 0.002 . 254 340 30 PRO CB C 31.831 0.418 . 255 340 30 PRO CD C 49.858 0.130 . 256 341 31 ASP H H 9.060 0.028 . 257 341 31 ASP HA H 4.465 0.007 . 258 341 31 ASP HB2 H 2.735 0.009 . 259 341 31 ASP HB3 H 2.471 0.001 . 260 341 31 ASP C C 176.563 0.000 . 261 341 31 ASP CA C 55.014 0.099 . 262 341 31 ASP CB C 39.451 0.104 . 263 341 31 ASP N N 114.799 0.091 . 264 342 32 LYS H H 8.093 0.010 . 265 342 32 LYS HA H 4.444 0.010 . 266 342 32 LYS HB2 H 2.968 0.012 . 267 342 32 LYS HB3 H 2.307 0.016 . 268 342 32 LYS HE2 H 3.068 0.015 . 269 342 32 LYS C C 175.011 0.000 . 270 342 32 LYS CA C 54.889 0.184 . 271 342 32 LYS CB C 33.051 0.254 . 272 342 32 LYS N N 119.936 0.046 . 273 343 33 GLN H H 7.118 0.018 . 274 343 33 GLN HA H 4.414 0.017 . 275 343 33 GLN HB2 H 2.739 0.000 . 276 343 33 GLN HB3 H 1.838 0.009 . 277 343 33 GLN HG2 H 2.299 0.010 . 278 343 33 GLN HG3 H 2.299 0.010 . 279 343 33 GLN C C 176.382 0.000 . 280 343 33 GLN CA C 54.790 0.082 . 281 343 33 GLN CB C 30.871 0.024 . 282 343 33 GLN CG C 32.389 0.089 . 283 343 33 GLN N N 117.846 0.068 . 284 344 34 LEU H H 8.573 0.018 . 285 344 34 LEU HA H 4.940 0.015 . 286 344 34 LEU HB2 H 2.825 0.01 . 287 344 34 LEU HB3 H 2.485 0.012 . 288 344 34 LEU HG H 1.644 0.028 . 289 344 34 LEU HD1 H 0.917 0.003 . 290 344 34 LEU HD2 H 0.846 0.041 . 291 344 34 LEU C C 177.087 0.537 . 292 344 34 LEU CA C 53.448 0.103 . 293 344 34 LEU CB C 44.172 0.562 . 294 344 34 LEU CG C 26.352 0.198 . 295 344 34 LEU CD1 C 23.963 0.190 . 296 344 34 LEU CD2 C 24.636 0.065 . 297 344 34 LEU N N 124.170 0.067 . 298 345 35 MET H H 8.321 0.010 . 299 345 35 MET HA H 5.429 0.019 . 300 345 35 MET HB2 H 2.407 0.004 . 301 345 35 MET HB3 H 2.449 0.005 . 302 345 35 MET HG2 H 2.469 0.003 . 303 345 35 MET HG3 H 2.391 0.004 . 304 345 35 MET HE H 1.226 0.000 . 305 345 35 MET C C 177.566 0.000 . 306 345 35 MET CA C 53.526 0.038 . 307 345 35 MET CB C 34.097 0.039 . 308 345 35 MET CG C 32.134 0.070 . 309 345 35 MET N N 120.275 0.019 . 310 346 36 CYS H H 9.213 0.012 . 311 346 36 CYS HA H 5.421 0.019 . 312 346 36 CYS HB2 H 2.378 0.000 . 313 346 36 CYS HB3 H 2.489 0.105 . 314 346 36 CYS C C 177.686 0.000 . 315 346 36 CYS CA C 60.042 0.021 . 316 346 36 CYS CB C 32.495 0.166 . 317 346 36 CYS N N 126.611 0.065 . 318 347 37 ASP H H 9.136 0.022 . 319 347 37 ASP HA H 4.553 0.006 . 320 347 37 ASP HB2 H 2.905 0.013 . 321 347 37 ASP HB3 H 2.575 0.011 . 322 347 37 ASP C C 175.499 0.000 . 323 347 37 ASP CA C 57.567 0.587 . 324 347 37 ASP CB C 41.950 0.137 . 325 347 37 ASP N N 130.710 0.023 . 326 348 38 GLU H H 9.449 0.020 . 327 348 38 GLU HA H 4.779 0.012 . 328 348 38 GLU HB2 H 2.339 0.233 . 329 348 38 GLU HB3 H 2.149 0.020 . 330 348 38 GLU HG2 H 2.764 0.020 . 331 348 38 GLU HG3 H 2.420 0.005 . 332 348 38 GLU C C 176.674 0.000 . 333 348 38 GLU CA C 58.321 0.025 . 334 348 38 GLU CB C 30.806 0.084 . 335 348 38 GLU CG C 31.019 0.528 . 336 348 38 GLU N N 123.357 0.024 . 337 349 39 CYS H H 8.471 0.037 . 338 349 39 CYS HA H 4.754 0.021 . 339 349 39 CYS HB2 H 3.206 0.009 . 340 349 39 CYS HB3 H 2.704 0.010 . 341 349 39 CYS C C 174.187 0.000 . 342 349 39 CYS CA C 59.917 0.018 . 343 349 39 CYS CB C 32.166 0.307 . 344 349 39 CYS N N 118.590 0.096 . 345 350 40 ASP H H 7.822 0.024 . 346 350 40 ASP HA H 4.550 0.006 . 347 350 40 ASP HB2 H 2.985 0.037 . 348 350 40 ASP HB3 H 2.890 0.007 . 349 350 40 ASP C C 178.088 0.000 . 350 350 40 ASP CA C 57.153 0.509 . 351 350 40 ASP CB C 40.148 0.227 . 352 350 40 ASP N N 117.678 0.201 . 353 351 41 MET H H 8.056 0.017 . 354 351 41 MET HA H 4.507 0.010 . 355 351 41 MET HB2 H 2.423 0.016 . 356 351 41 MET HB3 H 2.038 0.027 . 357 351 41 MET HG2 H 2.212 0.219 . 358 351 41 MET HG3 H 2.399 0.016 . 359 351 41 MET HE H 1.234 0.012 . 360 351 41 MET C C 172.894 0.000 . 361 351 41 MET CA C 55.014 0.068 . 362 351 41 MET CB C 35.170 0.577 . 363 351 41 MET CG C 32.423 0.118 . 364 351 41 MET CE C 19.543 0.101 . 365 351 41 MET N N 118.193 0.040 . 366 352 42 ALA H H 8.621 0.020 . 367 352 42 ALA HA H 5.389 0.007 . 368 352 42 ALA HB H 0.996 0.012 . 369 352 42 ALA C C 177.089 0.043 . 370 352 42 ALA CA C 50.330 0.104 . 371 352 42 ALA CB C 21.544 0.304 . 372 352 42 ALA N N 123.951 0.014 . 373 353 43 PHE H H 8.905 0.017 . 374 353 43 PHE HA H 5.188 0.014 . 375 353 43 PHE HB2 H 2.962 0.015 . 376 353 43 PHE HB3 H 2.662 0.047 . 377 353 43 PHE HD1 H 7.400 0.009 . 378 353 43 PHE HD2 H 7.400 0.047 . 379 353 43 PHE HE2 H 7.354 0.026 . 380 353 43 PHE HZ H 7.694 0.001 . 381 353 43 PHE C C 177.117 0.000 . 382 353 43 PHE CA C 56.573 0.142 . 383 353 43 PHE CB C 43.407 0.346 . 384 353 43 PHE CD1 C 132.654 0.067 . 385 353 43 PHE CD2 C 132.480 0.000 . 386 353 43 PHE CZ C 129.911 0.063 . 387 353 43 PHE N N 115.173 0.088 . 388 354 44 HIS H H 9.239 0.014 . 389 354 44 HIS HA H 4.622 0.009 . 390 354 44 HIS HB2 H 3.441 0.023 . 391 354 44 HIS HB3 H 3.161 0.016 . 392 354 44 HIS HD2 H 6.031 0.009 . 393 354 44 HIS C C 179.720 0.000 . 394 354 44 HIS CA C 58.605 0.086 . 395 354 44 HIS CB C 31.209 0.307 . 396 354 44 HIS N N 122.566 0.034 . 397 355 45 ILE H H 8.717 0.025 . 398 355 45 ILE HA H 3.875 0.021 . 399 355 45 ILE HB H 2.137 0.018 . 400 355 45 ILE HG12 H 1.640 0.015 . 401 355 45 ILE HG13 H 1.404 0.010 . 402 355 45 ILE HG2 H 0.722 0.007 . 403 355 45 ILE HD1 H 0.666 0.006 . 404 355 45 ILE CA C 65.438 0.619 . 405 355 45 ILE CB C 36.392 0.097 . 406 355 45 ILE CG1 C 30.712 0.399 . 407 355 45 ILE CG2 C 18.866 0.126 . 408 355 45 ILE CD1 C 13.102 0.106 . 409 355 45 ILE N N 116.151 0.049 . 410 356 46 TYR H H 6.118 0.013 . 411 356 46 TYR HA H 4.786 0.005 . 412 356 46 TYR HB2 H 3.471 0.016 . 413 356 46 TYR HB3 H 3.029 0.010 . 414 356 46 TYR HD1 H 7.152 0.016 . 415 356 46 TYR HE1 H 6.392 0.014 . 416 356 46 TYR CA C 55.364 0.092 . 417 356 46 TYR CB C 36.945 0.113 . 418 356 46 TYR CD1 C 134.379 0.040 . 419 356 46 TYR CD2 C 134.317 0.000 . 420 356 46 TYR CE1 C 118.567 0.039 . 421 356 46 TYR CE2 C 118.661 0.000 . 422 356 46 TYR N N 111.152 0.092 . 423 357 47 CYS H H 7.545 0.025 . 424 357 47 CYS HA H 4.502 0.012 . 425 357 47 CYS HB2 H 3.389 0.010 . 426 357 47 CYS HB3 H 2.911 0.010 . 427 357 47 CYS C C 175.353 0.000 . 428 357 47 CYS CA C 62.514 0.218 . 429 357 47 CYS CB C 31.040 0.194 . 430 357 47 CYS N N 122.301 0.039 . 431 358 48 LEU H H 6.384 0.023 . 432 358 48 LEU HA H 4.018 0.006 . 433 358 48 LEU HB2 H 1.720 0.036 . 434 358 48 LEU HB3 H 1.529 0.010 . 435 358 48 LEU HG H 1.814 0.018 . 436 358 48 LEU HD1 H 0.939 0.024 . 437 358 48 LEU HD2 H 0.860 0.034 . 438 358 48 LEU C C 176.536 0.000 . 439 358 48 LEU CA C 55.368 0.073 . 440 358 48 LEU CB C 44.023 0.103 . 441 358 48 LEU CG C 27.159 0.105 . 442 358 48 LEU CD1 C 21.913 0.626 . 443 358 48 LEU CD2 C 22.541 0.069 . 444 358 48 LEU N N 119.271 0.057 . 445 359 49 ASP H H 8.137 0.006 . 446 359 49 ASP HA H 3.982 0.035 . 447 359 49 ASP HB2 H 2.827 0.009 . 448 359 49 ASP HB3 H 2.480 0.010 . 449 359 49 ASP CA C 50.504 0.000 . 450 359 49 ASP CB C 43.625 0.137 . 451 359 49 ASP N N 117.469 0.069 . 452 360 50 PRO HA H 5.182 0.006 . 453 360 50 PRO HB2 H 2.443 0.007 . 454 360 50 PRO HB3 H 2.074 0.003 . 455 360 50 PRO HD2 H 3.657 0.036 . 456 360 50 PRO HD3 H 3.531 0.029 . 457 360 50 PRO CA C 62.121 0.203 . 458 360 50 PRO CB C 32.976 0.066 . 459 360 50 PRO CG C 25.182 0.091 . 460 360 50 PRO CD C 50.140 0.000 . 461 361 51 PRO HA H 4.451 0.023 . 462 361 51 PRO HB2 H 2.302 0.011 . 463 361 51 PRO HB3 H 1.914 0.004 . 464 361 51 PRO HD2 H 3.037 0.016 . 465 361 51 PRO HD3 H 3.735 0.014 . 466 361 51 PRO C C 175.947 0.000 . 467 361 51 PRO CA C 63.213 0.064 . 468 361 51 PRO CB C 32.327 0.422 . 469 362 52 LEU H H 7.735 0.018 . 470 362 52 LEU HA H 4.704 0.016 . 471 362 52 LEU HB2 H 1.702 0.009 . 472 362 52 LEU HB3 H 1.529 0.008 . 473 362 52 LEU HG H 1.811 0.011 . 474 362 52 LEU HD1 H 0.920 0.002 . 475 362 52 LEU HD2 H 0.874 0.045 . 476 362 52 LEU C C 174.885 0.000 . 477 362 52 LEU CA C 53.712 0.203 . 478 362 52 LEU CB C 43.934 0.060 . 479 362 52 LEU CG C 28.520 0.000 . 480 362 52 LEU CD1 C 23.174 0.125 . 481 362 52 LEU CD2 C 23.500 0.155 . 482 362 52 LEU N N 121.220 0.047 . 483 363 53 SER H H 7.487 0.016 . 484 363 53 SER HA H 4.420 0.013 . 485 363 53 SER HB2 H 3.761 0.020 . 486 363 53 SER HB3 H 3.708 0.003 . 487 363 53 SER C C 177.973 0.000 . 488 363 53 SER CA C 59.368 0.141 . 489 363 53 SER CB C 65.128 0.056 . 490 363 53 SER N N 113.569 0.070 . 491 364 54 SER H H 7.487 0.016 . 492 364 54 SER HA H 4.420 0.013 . 493 364 54 SER HB2 H 3.761 0.020 . 494 364 54 SER HB3 H 3.708 0.003 . 495 364 54 SER C C 173.611 0.000 . 496 364 54 SER CA C 57.160 0.509 . 497 364 54 SER CB C 65.128 0.056 . 498 364 54 SER N N 113.569 0.070 . 499 365 55 VAL H H 8.684 0.018 . 500 365 55 VAL HA H 3.925 0.010 . 501 365 55 VAL HB H 2.034 0.021 . 502 365 55 VAL HG1 H 0.923 0.020 . 503 365 55 VAL HG2 H 0.902 0.015 . 504 365 55 VAL CA C 61.315 0.063 . 505 365 55 VAL CB C 32.277 0.117 . 506 365 55 VAL CG1 C 20.120 0.000 . 507 365 55 VAL CG2 C 20.897 0.052 . 508 365 55 VAL N N 122.983 0.031 . 509 366 56 PRO HA H 4.501 0.016 . 510 366 56 PRO HB2 H 2.428 0.007 . 511 366 56 PRO HB3 H 2.084 0.008 . 512 366 56 PRO HD2 H 3.792 0.008 . 513 366 56 PRO C C 175.100 0.000 . 514 366 56 PRO CA C 62.967 0.000 . 515 366 56 PRO CB C 32.474 0.000 . 516 366 56 PRO CG C 27.017 0.110 . 517 366 56 PRO CD C 51.393 0.093 . 518 367 57 SER H H 8.642 0.014 . 519 367 57 SER HA H 4.819 0.001 . 520 367 57 SER HB2 H 3.874 0.000 . 521 367 57 SER HB3 H 3.430 0.020 . 522 367 57 SER C C 174.431 0.000 . 523 367 57 SER CA C 58.695 0.034 . 524 367 57 SER CB C 63.904 0.148 . 525 367 57 SER N N 116.642 0.069 . 526 368 58 GLU H H 8.051 0.017 . 527 368 58 GLU HA H 4.342 0.020 . 528 368 58 GLU HB2 H 2.377 0.000 . 529 368 58 GLU HB3 H 2.242 0.018 . 530 368 58 GLU HG2 H 2.580 0.000 . 531 368 58 GLU HG3 H 2.521 0.006 . 532 368 58 GLU C C 177.588 0.000 . 533 368 58 GLU CA C 56.764 0.549 . 534 368 58 GLU CB C 30.733 0.065 . 535 368 58 GLU CG C 35.628 0.000 . 536 368 58 GLU N N 121.189 0.059 . 537 369 59 ASP H H 8.363 0.025 . 538 369 59 ASP HA H 4.319 0.011 . 539 369 59 ASP HB2 H 2.581 0.002 . 540 369 59 ASP HB3 H 2.542 0.017 . 541 369 59 ASP C C 176.928 0.000 . 542 369 59 ASP CA C 55.851 0.015 . 543 369 59 ASP CB C 42.124 0.150 . 544 369 59 ASP N N 120.177 0.068 . 545 370 60 GLU H H 7.908 0.026 . 546 370 60 GLU HA H 4.499 0.010 . 547 370 60 GLU HB2 H 2.738 0.001 . 548 370 60 GLU HB3 H 2.708 0.006 . 549 370 60 GLU HG2 H 2.982 0.000 . 550 370 60 GLU C C 174.983 0.000 . 551 370 60 GLU CA C 55.632 0.086 . 552 370 60 GLU CB C 31.945 0.452 . 553 370 60 GLU CG C 36.134 0.096 . 554 370 60 GLU N N 117.951 0.051 . 555 371 61 TRP H H 8.961 0.029 . 556 371 61 TRP HA H 4.577 0.030 . 557 371 61 TRP HB2 H 3.410 0.024 . 558 371 61 TRP HB3 H 3.012 0.008 . 559 371 61 TRP HD1 H 7.284 0.000 . 560 371 61 TRP HE3 H 7.072 0.005 . 561 371 61 TRP HZ3 H 6.006 0.013 . 562 371 61 TRP HH2 H 7.213 0.000 . 563 371 61 TRP C C 171.894 0.000 . 564 371 61 TRP CA C 59.831 0.074 . 565 371 61 TRP CB C 31.112 0.204 . 566 371 61 TRP CD1 C 126.416 0.000 . 567 371 61 TRP CE2 C 113.888 0.000 . 568 371 61 TRP CE3 C 113.924 0.029 . 569 371 61 TRP CZ3 C 122.415 0.032 . 570 371 61 TRP CH2 C 121.276 0.000 . 571 371 61 TRP N N 125.695 0.014 . 572 371 61 TRP NE1 N 130.354 0.029 . 573 372 62 TYR H H 6.842 0.035 . 574 372 62 TYR HA H 4.315 0.012 . 575 372 62 TYR HB2 H 2.778 0.013 . 576 372 62 TYR HB3 H 2.557 0.014 . 577 372 62 TYR HD1 H 6.916 0.008 . 578 372 62 TYR HE2 H 6.679 0.012 . 579 372 62 TYR C C 174.035 0.000 . 580 372 62 TYR CA C 55.461 0.451 . 581 372 62 TYR CB C 41.811 0.289 . 582 372 62 TYR CD1 C 133.108 0.035 . 583 372 62 TYR CD2 C 133.144 0.000 . 584 372 62 TYR CE1 C 118.413 0.063 . 585 372 62 TYR CE2 C 118.422 0.000 . 586 372 62 TYR N N 123.096 0.042 . 587 373 63 CYS H H 9.314 0.035 . 588 373 63 CYS HA H 5.214 0.021 . 589 373 63 CYS HB2 H 2.723 0.006 . 590 373 63 CYS HB3 H 2.686 0.012 . 591 373 63 CYS CA C 57.567 0.000 . 592 373 63 CYS CB C 30.928 0.352 . 593 373 63 CYS N N 128.017 0.027 . 594 374 64 PRO HA H 3.951 0.020 . 595 374 64 PRO HB2 H 2.394 0.020 . 596 374 64 PRO HB3 H 1.924 0.018 . 597 374 64 PRO HG2 H 2.163 0.004 . 598 374 64 PRO HG3 H 2.183 0.009 . 599 374 64 PRO HD2 H 3.278 0.008 . 600 374 64 PRO C C 174.243 0.000 . 601 374 64 PRO CA C 65.563 0.091 . 602 374 64 PRO CB C 32.386 0.144 . 603 374 64 PRO CG C 30.912 0.009 . 604 374 64 PRO CD C 50.073 0.109 . 605 375 65 GLU H H 8.147 0.004 . 606 375 65 GLU HA H 4.219 0.038 . 607 375 65 GLU HB2 H 2.164 0.033 . 608 375 65 GLU HB3 H 1.859 0.022 . 609 375 65 GLU HG2 H 2.317 0.006 . 610 375 65 GLU C C 177.141 0.000 . 611 375 65 GLU CA C 58.273 0.450 . 612 375 65 GLU CB C 30.855 0.290 . 613 375 65 GLU CG C 37.235 0.132 . 614 375 65 GLU N N 117.112 0.153 . 615 376 66 CYS H H 8.074 0.016 . 616 376 66 CYS HA H 4.032 0.016 . 617 376 66 CYS HB2 H 2.859 0.014 . 618 376 66 CYS HB3 H 2.723 0.008 . 619 376 66 CYS C C 174.148 0.000 . 620 376 66 CYS CA C 62.569 0.053 . 621 376 66 CYS CB C 31.290 0.044 . 622 376 66 CYS N N 122.888 0.034 . 623 377 67 ARG H H 7.835 0.017 . 624 377 67 ARG HA H 4.551 0.015 . 625 377 67 ARG HB2 H 1.966 0.023 . 626 377 67 ARG HB3 H 1.592 0.097 . 627 377 67 ARG HG2 H 1.851 0.000 . 628 377 67 ARG HG3 H 1.776 0.019 . 629 377 67 ARG HD2 H 2.896 0.057 . 630 377 67 ARG HD3 H 2.751 0.013 . 631 377 67 ARG C C 175.244 0.000 . 632 377 67 ARG CA C 56.556 0.095 . 633 377 67 ARG CB C 30.795 0.836 . 634 377 67 ARG CD C 42.178 0.179 . 635 377 67 ARG N N 117.953 0.043 . 636 378 68 ASN H H 8.200 0.008 . 637 378 68 ASN HA H 4.878 0.041 . 638 378 68 ASN HB2 H 2.750 0.010 . 639 378 68 ASN HB3 H 2.590 0.038 . 640 378 68 ASN C C 173.937 0.000 . 641 378 68 ASN CA C 53.317 0.074 . 642 378 68 ASN CB C 39.591 0.039 . 643 378 68 ASN N N 120.113 0.037 . 644 379 69 ASP H H 7.944 0.023 . 645 379 69 ASP HA H 4.680 0.019 . 646 379 69 ASP HB2 H 2.647 0.002 . 647 379 69 ASP HB3 H 2.576 0.020 . 648 379 69 ASP N N 126.300 0.009 . stop_ save_