data_17808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of PHD domain of UHRF1 in complex with H3 peptide ; _BMRB_accession_number 17808 _BMRB_flat_file_name bmr17808.str _Entry_type original _Submission_date 2011-07-26 _Accession_date 2011-07-26 _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 . . 2 Shen Jie . . 3 Yang zhongzheng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 426 "13C chemical shifts" 244 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-12 original author . 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 'Structure of PHD domain of UHRF1 in complex with H3 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 '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 E3_ubiquitin-protein_ligase_UHRF1 _Molecular_mass 7849.913 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; SGPSCKHCKDDVNRLCRVCA CHLCGGRQDPDKQLMCDECD MAFHIYCLDPPLSSVPSEDE WYCPECRND ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 311 SER 2 312 GLY 3 313 PRO 4 314 SER 5 315 CYS 6 316 LYS 7 317 HIS 8 318 CYS 9 319 LYS 10 320 ASP 11 321 ASP 12 322 VAL 13 323 ASN 14 324 ARG 15 325 LEU 16 326 CYS 17 327 ARG 18 328 VAL 19 329 CYS 20 330 ALA 21 331 CYS 22 332 HIS 23 333 LEU 24 334 CYS 25 335 GLY 26 336 GLY 27 337 ARG 28 338 GLN 29 339 ASP 30 340 PRO 31 341 ASP 32 342 LYS 33 343 GLN 34 344 LEU 35 345 MET 36 346 CYS 37 347 ASP 38 348 GLU 39 349 CYS 40 350 ASP 41 351 MET 42 352 ALA 43 353 PHE 44 354 HIS 45 355 ILE 46 356 TYR 47 357 CYS 48 358 LEU 49 359 ASP 50 360 PRO 51 361 PRO 52 362 LEU 53 363 SER 54 364 SER 55 365 VAL 56 366 PRO 57 367 SER 58 368 GLU 59 369 ASP 60 370 GLU 61 371 TRP 62 372 TYR 63 373 CYS 64 374 PRO 65 375 GLU 66 376 CYS 67 377 ARG 68 378 ASN 69 379 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 17812 entity_1 100.00 69 100.00 100.00 1.49e-41 BMRB 17813 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_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1251.448 _Mol_thiol_state . _Details . _Residue_count 11 _Mol_residue_sequence ARTKQTARKST loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 LYS 5 GLN 6 THR 7 ALA 8 ARG 9 LYS 10 SER 11 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Sep 16 12:42:27 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_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination entity_1 5 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 8 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 16 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 19 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 21 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 24 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 36 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 39 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 47 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 63 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination entity_1 66 CYS SG 'ZINC ION_1' 1 ZN ZN stop_ 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' . . . . pETDuet $entity_2 'chemical synthesis' . . . . . $ZN 'purified from the natural source' . . . . . 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 mM '[U-100% 13C; U-100% 15N]' H20 1 mM 'natural abundance' D2O 1 mM 'natural abundance' phosphate 1 mM 'natural abundance' NaCl 1 mM 'natural abundance' KCl 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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 temperature 293 . K pH 7.4 . pH pressure 1 . atm 'ionic strength' 0.15 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 ALA H H 10.189 0.005 . 2 1 1 ALA HA H 3.996 0.000 . 3 1 1 ALA HB H 1.179 0.138 . 4 2 2 ARG H H 8.210 0.010 . 5 2 2 ARG HA H 4.464 0.013 . 6 2 2 ARG HB2 H 2.030 0.004 . 7 2 2 ARG HB3 H 2.281 0.121 . 8 2 2 ARG HG2 H 1.264 0.055 . 9 2 2 ARG HG3 H 1.845 0.030 . 10 2 2 ARG HD2 H 3.719 0.000 . 11 2 2 ARG HD3 H 3.311 0.000 . 12 2 2 ARG HE H 7.413 0.000 . 13 2 2 ARG HH11 H 7.108 0.001 . 14 2 2 ARG HH12 H 7.108 0.001 . 15 3 3 THR H H 7.910 0.014 . 16 3 3 THR HA H 5.373 0.056 . 17 3 3 THR HB H 4.736 0.003 . 18 4 4 LYS H H 8.096 0.017 . 19 4 4 LYS HA H 4.260 0.008 . 20 4 4 LYS HB2 H 1.648 0.000 . 21 4 4 LYS HB3 H 1.769 0.026 . 22 4 4 LYS HG2 H 1.223 0.129 . 23 4 4 LYS HD2 H 0.899 0.000 . 24 4 4 LYS HE2 H 3.676 0.000 . 25 4 4 LYS HE3 H 3.767 0.000 . 26 4 4 LYS HZ H 9.271 0.033 . 27 5 5 GLN H H 7.272 0.011 . 28 5 5 GLN HA H 4.005 0.031 . 29 5 5 GLN HB2 H 1.574 0.027 . 30 5 5 GLN HB3 H 1.752 0.004 . 31 5 5 GLN HG2 H 2.179 0.107 . 32 5 5 GLN HG3 H 2.994 0.002 . 33 5 5 GLN HE21 H 7.656 0.041 . 34 5 5 GLN HE22 H 6.839 0.041 . 35 6 6 THR H H 7.838 0.005 . 36 6 6 THR HA H 5.488 0.050 . 37 6 6 THR HB H 4.356 0.006 . 38 6 6 THR HG2 H 0.901 0.032 . 39 7 7 ALA H H 8.281 0.027 . 40 7 7 ALA HA H 4.318 0.045 . 41 7 7 ALA HB H 1.369 0.006 . 42 8 8 ARG H H 7.941 0.003 . 43 8 8 ARG HA H 4.079 0.000 . 44 8 8 ARG HB2 H 1.786 0.003 . 45 8 8 ARG HB3 H 1.665 0.000 . 46 8 8 ARG HG2 H 1.512 0.012 . 47 8 8 ARG HG3 H 1.512 0.012 . 48 8 8 ARG HD2 H 3.064 0.000 . 49 8 8 ARG HD3 H 3.064 0.000 . 50 8 8 ARG HE H 6.425 0.001 . 51 9 9 LYS H H 8.032 0.006 . 52 9 9 LYS HA H 4.053 0.015 . 53 9 9 LYS HB2 H 1.736 0.021 . 54 9 9 LYS HB3 H 1.620 0.043 . 55 9 9 LYS HG2 H 1.284 0.031 . 56 9 9 LYS HG3 H 1.284 0.031 . 57 9 9 LYS HE2 H 2.033 0.006 . 58 9 9 LYS HE3 H 2.505 0.000 . 59 9 9 LYS HZ H 9.189 0.129 . 60 10 10 SER H H 8.296 0.042 . 61 10 10 SER HA H 5.136 0.131 . 62 11 11 THR H H 7.789 0.002 . 63 11 11 THR HA H 5.472 0.043 . 64 11 11 THR HB H 4.381 0.000 . 65 11 11 THR HG2 H 1.066 0.192 . stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 1 311 1 SER H H 8.199 0.007 . 2 311 1 SER HA H 4.476 0.019 . 3 311 1 SER HB2 H 3.820 0.000 . 4 311 1 SER HB3 H 3.820 0.000 . 5 311 1 SER C C 174.207 0.000 . 6 311 1 SER CA C 58.118 0.000 . 7 311 1 SER CB C 64.014 0.000 . 8 311 1 SER N N 118.006 0.043 . 9 312 2 GLY H H 7.817 0.008 . 10 312 2 GLY HA2 H 4.031 0.014 . 11 312 2 GLY HA3 H 4.031 0.014 . 12 312 2 GLY CA C 44.523 0.062 . 13 312 2 GLY N N 110.285 0.115 . 14 313 3 PRO HA H 4.415 0.022 . 15 313 3 PRO HB2 H 1.971 0.013 . 16 313 3 PRO HB3 H 1.971 0.013 . 17 313 3 PRO HG3 H 1.677 0.022 . 18 313 3 PRO HD2 H 3.577 0.034 . 19 313 3 PRO HD3 H 3.627 0.020 . 20 313 3 PRO C C 176.854 0.000 . 21 313 3 PRO CA C 62.562 0.104 . 22 313 3 PRO CB C 31.580 0.085 . 23 313 3 PRO CG C 31.628 0.135 . 24 313 3 PRO CD C 49.723 0.020 . 25 314 4 SER H H 10.420 0.014 . 26 314 4 SER HA H 4.298 0.032 . 27 314 4 SER HB2 H 3.918 0.015 . 28 314 4 SER HB3 H 3.918 0.015 . 29 314 4 SER C C 174.802 0.000 . 30 314 4 SER CA C 60.521 0.206 . 31 314 4 SER CB C 63.330 0.117 . 32 314 4 SER N N 120.611 0.115 . 33 315 5 CYS H H 9.167 0.018 . 34 315 5 CYS HA H 4.701 0.013 . 35 315 5 CYS HB2 H 3.321 0.016 . 36 315 5 CYS HB3 H 2.526 0.017 . 37 315 5 CYS C C 176.863 0.000 . 38 315 5 CYS CA C 58.063 0.000 . 39 315 5 CYS CB C 32.418 0.138 . 40 315 5 CYS N N 125.169 0.090 . 41 316 6 LYS H H 8.968 0.022 . 42 316 6 LYS HA H 3.986 0.020 . 43 316 6 LYS HB2 H 1.790 0.029 . 44 316 6 LYS HB3 H 1.676 0.016 . 45 316 6 LYS HG2 H 1.328 0.020 . 46 316 6 LYS HG3 H 1.074 0.021 . 47 316 6 LYS HD2 H 1.581 0.019 . 48 316 6 LYS HD3 H 1.581 0.019 . 49 316 6 LYS HE2 H 2.960 0.054 . 50 316 6 LYS HE3 H 2.960 0.054 . 51 316 6 LYS C C 176.325 0.000 . 52 316 6 LYS CA C 57.907 0.099 . 53 316 6 LYS CB C 31.933 0.113 . 54 316 6 LYS CG C 24.695 0.179 . 55 316 6 LYS CD C 29.226 0.005 . 56 316 6 LYS CE C 42.395 0.107 . 57 316 6 LYS N N 127.185 0.079 . 58 317 7 HIS H H 8.874 0.014 . 59 317 7 HIS HA H 4.360 0.019 . 60 317 7 HIS HB2 H 3.164 0.008 . 61 317 7 HIS HB3 H 3.131 0.027 . 62 317 7 HIS HD2 H 7.350 0.000 . 63 317 7 HIS C C 176.401 0.000 . 64 317 7 HIS CA C 59.410 0.172 . 65 317 7 HIS CB C 31.017 0.113 . 66 317 7 HIS N N 121.605 0.078 . 67 318 8 CYS H H 8.086 0.022 . 68 318 8 CYS HA H 4.843 0.013 . 69 318 8 CYS HB2 H 3.069 0.016 . 70 318 8 CYS HB3 H 2.814 0.005 . 71 318 8 CYS C C 176.920 0.000 . 72 318 8 CYS CA C 57.926 0.000 . 73 318 8 CYS CB C 31.925 0.086 . 74 318 8 CYS N N 115.147 0.109 . 75 319 9 LYS H H 7.912 0.012 . 76 319 9 LYS HA H 3.883 0.028 . 77 319 9 LYS HB2 H 2.080 0.034 . 78 319 9 LYS HB3 H 1.954 0.026 . 79 319 9 LYS HG2 H 1.353 0.019 . 80 319 9 LYS HG3 H 1.252 0.031 . 81 319 9 LYS HD2 H 1.644 0.032 . 82 319 9 LYS HD3 H 1.644 0.032 . 83 319 9 LYS HE2 H 3.265 0.153 . 84 319 9 LYS HE3 H 3.265 0.153 . 85 319 9 LYS C C 174.683 0.000 . 86 319 9 LYS CA C 57.642 0.071 . 87 319 9 LYS CB C 28.435 0.229 . 88 319 9 LYS CG C 25.410 0.000 . 89 319 9 LYS CD C 29.550 0.042 . 90 319 9 LYS N N 119.689 0.144 . 91 320 10 ASP H H 8.883 0.014 . 92 320 10 ASP HA H 4.201 0.026 . 93 320 10 ASP HB2 H 3.020 0.045 . 94 320 10 ASP HB3 H 3.107 0.020 . 95 320 10 ASP C C 174.868 0.000 . 96 320 10 ASP CA C 54.471 0.094 . 97 320 10 ASP CB C 38.265 0.073 . 98 320 10 ASP N N 117.512 0.091 . 99 321 11 ASP H H 7.241 0.022 . 100 321 11 ASP HA H 4.563 0.036 . 101 321 11 ASP HB2 H 2.642 0.019 . 102 321 11 ASP HB3 H 2.933 0.020 . 103 321 11 ASP C C 177.139 0.000 . 104 321 11 ASP CA C 53.378 0.225 . 105 321 11 ASP CB C 40.659 0.108 . 106 321 11 ASP N N 118.725 0.083 . 107 322 12 VAL H H 8.059 0.035 . 108 322 12 VAL HA H 3.882 0.048 . 109 322 12 VAL HB H 2.294 0.022 . 110 322 12 VAL HG1 H 0.943 0.039 . 111 322 12 VAL HG2 H 0.992 0.026 . 112 322 12 VAL C C 176.673 0.000 . 113 322 12 VAL CA C 63.887 0.397 . 114 322 12 VAL CB C 31.268 0.096 . 115 322 12 VAL CG1 C 21.143 0.003 . 116 322 12 VAL CG2 C 18.655 0.519 . 117 322 12 VAL N N 122.060 0.072 . 118 323 13 ASN H H 8.507 0.017 . 119 323 13 ASN HA H 4.708 0.021 . 120 323 13 ASN HB2 H 2.861 0.043 . 121 323 13 ASN HB3 H 2.869 0.020 . 122 323 13 ASN HD21 H 8.015 0.005 . 123 323 13 ASN HD22 H 7.032 0.006 . 124 323 13 ASN C C 174.691 0.000 . 125 323 13 ASN CA C 53.828 0.067 . 126 323 13 ASN CB C 39.210 0.682 . 127 323 13 ASN N N 117.724 0.093 . 128 323 13 ASN ND2 N 115.303 0.044 . 129 324 14 ARG H H 7.961 0.022 . 130 324 14 ARG HA H 4.628 0.030 . 131 324 14 ARG HB2 H 1.962 0.029 . 132 324 14 ARG HB3 H 1.808 0.042 . 133 324 14 ARG HG2 H 1.706 0.007 . 134 324 14 ARG HG3 H 1.648 0.002 . 135 324 14 ARG HD2 H 3.317 0.016 . 136 324 14 ARG HD3 H 3.317 0.016 . 137 324 14 ARG C C 175.853 0.000 . 138 324 14 ARG CA C 54.539 0.201 . 139 324 14 ARG CB C 32.345 0.113 . 140 324 14 ARG CG C 26.948 0.023 . 141 324 14 ARG CD C 43.915 0.193 . 142 324 14 ARG N N 119.992 0.143 . 143 325 15 LEU H H 8.450 0.018 . 144 325 15 LEU HA H 4.429 0.048 . 145 325 15 LEU HB2 H 1.727 0.029 . 146 325 15 LEU HB3 H 1.314 0.022 . 147 325 15 LEU HG H 1.800 0.034 . 148 325 15 LEU HD1 H 0.933 0.045 . 149 325 15 LEU HD2 H 0.859 0.017 . 150 325 15 LEU C C 177.619 0.000 . 151 325 15 LEU CA C 54.733 0.070 . 152 325 15 LEU CB C 42.503 0.361 . 153 325 15 LEU CG C 27.216 0.000 . 154 325 15 LEU CD1 C 25.564 0.045 . 155 325 15 LEU CD2 C 22.481 0.191 . 156 325 15 LEU N N 123.936 0.090 . 157 326 16 CYS H H 9.287 0.023 . 158 326 16 CYS HA H 4.452 0.026 . 159 326 16 CYS HB2 H 2.980 0.020 . 160 326 16 CYS HB3 H 2.344 0.020 . 161 326 16 CYS C C 174.465 0.000 . 162 326 16 CYS CA C 60.451 0.203 . 163 326 16 CYS CB C 32.704 0.166 . 164 326 16 CYS N N 123.654 0.071 . 165 327 17 ARG H H 8.884 0.015 . 166 327 17 ARG HA H 4.590 0.024 . 167 327 17 ARG HB2 H 2.065 0.022 . 168 327 17 ARG HB3 H 1.536 0.021 . 169 327 17 ARG HG2 H 1.520 0.022 . 170 327 17 ARG HG3 H 1.275 0.035 . 171 327 17 ARG HD2 H 2.997 0.021 . 172 327 17 ARG HD3 H 2.997 0.021 . 173 327 17 ARG HE H 9.224 0.016 . 174 327 17 ARG C C 175.080 0.000 . 175 327 17 ARG CA C 56.306 0.087 . 176 327 17 ARG CB C 29.088 0.578 . 177 327 17 ARG CG C 28.622 0.112 . 178 327 17 ARG CD C 43.286 0.065 . 179 327 17 ARG N N 126.783 0.077 . 180 328 18 VAL H H 9.057 0.016 . 181 328 18 VAL HA H 4.120 0.017 . 182 328 18 VAL HB H 1.885 0.013 . 183 328 18 VAL HG1 H 0.896 0.021 . 184 328 18 VAL HG2 H 0.420 0.023 . 185 328 18 VAL C C 176.606 0.000 . 186 328 18 VAL CA C 65.689 0.135 . 187 328 18 VAL CB C 32.255 0.089 . 188 328 18 VAL CG1 C 23.270 0.820 . 189 328 18 VAL CG2 C 20.873 0.079 . 190 328 18 VAL N N 122.803 0.088 . 191 329 19 CYS H H 8.360 0.014 . 192 329 19 CYS HA H 4.963 0.009 . 193 329 19 CYS HB2 H 3.235 0.033 . 194 329 19 CYS HB3 H 2.760 0.016 . 195 329 19 CYS C C 174.506 0.000 . 196 329 19 CYS CA C 58.198 0.000 . 197 329 19 CYS CB C 31.534 0.236 . 198 329 19 CYS N N 117.585 0.100 . 199 330 20 ALA H H 7.056 0.011 . 200 330 20 ALA HA H 4.570 0.022 . 201 330 20 ALA HB H 1.363 0.024 . 202 330 20 ALA C C 174.982 0.000 . 203 330 20 ALA CA C 50.436 0.144 . 204 330 20 ALA CB C 19.294 0.073 . 205 330 20 ALA N N 130.535 0.098 . 206 331 21 CYS H H 7.091 0.014 . 207 331 21 CYS HA H 3.599 0.020 . 208 331 21 CYS HB2 H 3.140 0.014 . 209 331 21 CYS HB3 H 1.612 0.024 . 210 331 21 CYS C C 177.945 0.000 . 211 331 21 CYS CA C 60.060 0.112 . 212 331 21 CYS CB C 30.473 0.153 . 213 331 21 CYS N N 118.433 0.071 . 214 332 22 HIS H H 9.757 0.037 . 215 332 22 HIS HA H 4.765 0.017 . 216 332 22 HIS HB2 H 3.019 0.014 . 217 332 22 HIS HB3 H 2.175 0.019 . 218 332 22 HIS HD1 H 7.371 0.010 . 219 332 22 HIS C C 174.374 0.000 . 220 332 22 HIS CA C 56.249 0.000 . 221 332 22 HIS CB C 29.003 0.196 . 222 332 22 HIS CD2 C 120.934 0.218 . 223 332 22 HIS N N 127.771 0.032 . 224 333 23 LEU H H 8.802 0.188 . 225 333 23 LEU HA H 4.585 0.016 . 226 333 23 LEU HB2 H 1.830 0.026 . 227 333 23 LEU HB3 H 1.751 0.016 . 228 333 23 LEU HG H 1.979 0.022 . 229 333 23 LEU HD1 H 1.181 0.011 . 230 333 23 LEU HD2 H 1.126 0.041 . 231 333 23 LEU C C 177.642 0.000 . 232 333 23 LEU CA C 55.702 0.161 . 233 333 23 LEU CB C 42.993 0.177 . 234 333 23 LEU CD1 C 26.715 0.078 . 235 333 23 LEU CD2 C 22.673 0.069 . 236 333 23 LEU N N 117.836 0.117 . 237 334 24 CYS H H 8.331 0.014 . 238 334 24 CYS HA H 5.077 0.018 . 239 334 24 CYS HB2 H 3.396 0.021 . 240 334 24 CYS HB3 H 3.157 0.019 . 241 334 24 CYS C C 176.751 0.000 . 242 334 24 CYS CA C 58.842 0.029 . 243 334 24 CYS CB C 32.434 0.155 . 244 334 24 CYS N N 118.297 0.082 . 245 335 25 GLY H H 8.620 0.009 . 246 335 25 GLY HA2 H 3.810 0.026 . 247 335 25 GLY HA3 H 3.810 0.026 . 248 335 25 GLY C C 172.074 0.000 . 249 335 25 GLY CA C 45.752 0.125 . 250 335 25 GLY N N 115.884 0.123 . 251 336 26 GLY H H 9.584 0.021 . 252 336 26 GLY HA2 H 4.129 0.006 . 253 336 26 GLY HA3 H 4.098 0.012 . 254 336 26 GLY C C 174.098 0.000 . 255 336 26 GLY CA C 45.070 0.157 . 256 336 26 GLY N N 111.245 0.092 . 257 337 27 ARG H H 8.831 0.014 . 258 337 27 ARG HA H 4.413 0.007 . 259 337 27 ARG HB2 H 1.979 0.007 . 260 337 27 ARG HB3 H 2.057 0.000 . 261 337 27 ARG HG2 H 1.702 0.005 . 262 337 27 ARG HG3 H 1.619 0.026 . 263 337 27 ARG HD2 H 3.235 0.022 . 264 337 27 ARG HD3 H 3.323 0.000 . 265 337 27 ARG C C 177.621 0.000 . 266 337 27 ARG CA C 55.378 0.000 . 267 337 27 ARG CB C 31.238 0.100 . 268 337 27 ARG N N 118.756 0.091 . 269 338 28 GLN H H 9.579 0.014 . 270 338 28 GLN HA H 4.363 0.025 . 271 338 28 GLN HB2 H 2.221 0.025 . 272 338 28 GLN HB3 H 2.047 0.018 . 273 338 28 GLN HG2 H 2.560 0.020 . 274 338 28 GLN HG3 H 2.209 0.053 . 275 338 28 GLN HE21 H 7.214 0.013 . 276 338 28 GLN HE22 H 6.934 0.008 . 277 338 28 GLN C C 176.249 0.000 . 278 338 28 GLN CA C 55.665 0.073 . 279 338 28 GLN CB C 27.891 0.075 . 280 338 28 GLN CG C 33.136 0.075 . 281 338 28 GLN N N 120.886 0.133 . 282 338 28 GLN NE2 N 110.827 0.103 . 283 339 29 ASP H H 9.693 0.015 . 284 339 29 ASP HA H 4.636 0.015 . 285 339 29 ASP HB2 H 3.109 0.027 . 286 339 29 ASP HB3 H 2.740 0.022 . 287 339 29 ASP CB C 41.238 0.151 . 288 339 29 ASP N N 117.642 0.208 . 289 340 30 PRO HA H 4.140 0.005 . 290 340 30 PRO HB2 H 2.136 0.025 . 291 340 30 PRO HD2 H 3.963 0.061 . 292 340 30 PRO HD3 H 3.702 0.015 . 293 340 30 PRO C C 177.556 0.000 . 294 340 30 PRO CA C 65.903 0.000 . 295 340 30 PRO CB C 30.065 0.456 . 296 340 30 PRO CD C 51.232 0.536 . 297 341 31 ASP H H 9.202 0.026 . 298 341 31 ASP HA H 4.614 0.021 . 299 341 31 ASP HB2 H 2.639 0.039 . 300 341 31 ASP HB3 H 2.735 0.034 . 301 341 31 ASP C C 176.392 0.000 . 302 341 31 ASP CA C 54.520 0.210 . 303 341 31 ASP CB C 39.193 0.031 . 304 341 31 ASP N N 114.662 0.138 . 305 342 32 LYS H H 8.116 0.016 . 306 342 32 LYS HA H 4.382 0.019 . 307 342 32 LYS HB2 H 2.317 0.029 . 308 342 32 LYS HB3 H 1.830 0.023 . 309 342 32 LYS HG2 H 1.550 0.014 . 310 342 32 LYS HG3 H 1.311 0.023 . 311 342 32 LYS C C 174.980 0.000 . 312 342 32 LYS CA C 54.594 0.031 . 313 342 32 LYS CB C 33.805 0.000 . 314 342 32 LYS CG C 29.293 0.042 . 315 342 32 LYS N N 117.738 0.141 . 316 343 33 GLN H H 7.132 0.025 . 317 343 33 GLN HA H 4.493 0.017 . 318 343 33 GLN HB2 H 1.929 0.000 . 319 343 33 GLN HG2 H 2.443 0.000 . 320 343 33 GLN HG3 H 3.069 0.000 . 321 343 33 GLN C C 176.159 0.000 . 322 343 33 GLN CA C 53.540 0.942 . 323 343 33 GLN CB C 29.296 0.000 . 324 343 33 GLN CG C 28.961 0.000 . 325 343 33 GLN N N 119.246 0.352 . 326 344 34 LEU H H 8.226 0.021 . 327 344 34 LEU HA H 4.296 0.054 . 328 344 34 LEU HB2 H 0.598 0.002 . 329 344 34 LEU HB3 H 0.707 0.018 . 330 344 34 LEU HG H 0.931 0.042 . 331 344 34 LEU HD1 H 0.041 0.037 . 332 344 34 LEU HD2 H -0.299 0.017 . 333 344 34 LEU CA C 53.487 0.280 . 334 344 34 LEU CB C 44.468 0.050 . 335 344 34 LEU CG C 26.280 0.000 . 336 344 34 LEU CD1 C 24.102 0.094 . 337 344 34 LEU CD2 C 24.682 0.072 . 338 344 34 LEU N N 125.242 0.165 . 339 345 35 MET H H 8.116 0.059 . 340 345 35 MET HA H 5.427 0.042 . 341 345 35 MET HB2 H 1.773 0.113 . 342 345 35 MET HB3 H 1.844 0.011 . 343 345 35 MET HG2 H 2.390 0.019 . 344 345 35 MET HG3 H 3.029 0.004 . 345 345 35 MET HE H 1.942 0.017 . 346 345 35 MET C C 175.081 0.000 . 347 345 35 MET CA C 53.093 0.333 . 348 345 35 MET CB C 32.895 0.106 . 349 345 35 MET CG C 31.480 0.000 . 350 345 35 MET CE C 17.245 0.790 . 351 345 35 MET N N 118.991 0.015 . 352 346 36 CYS H H 9.099 0.033 . 353 346 36 CYS HA H 4.757 0.018 . 354 346 36 CYS HB2 H 3.722 0.021 . 355 346 36 CYS HB3 H 2.965 0.014 . 356 346 36 CYS C C 177.970 0.000 . 357 346 36 CYS CA C 59.850 0.000 . 358 346 36 CYS CB C 32.364 0.075 . 359 346 36 CYS N N 124.820 0.270 . 360 347 37 ASP H H 9.178 0.020 . 361 347 37 ASP HA H 4.620 0.009 . 362 347 37 ASP HB2 H 2.698 0.074 . 363 347 37 ASP HB3 H 1.942 0.049 . 364 347 37 ASP C C 174.931 0.000 . 365 347 37 ASP CA C 57.814 0.000 . 366 347 37 ASP CB C 40.994 0.224 . 367 347 37 ASP N N 129.475 0.082 . 368 348 38 GLU H H 9.609 0.017 . 369 348 38 GLU HA H 4.869 0.025 . 370 348 38 GLU HB2 H 2.798 0.029 . 371 348 38 GLU HB3 H 2.217 0.020 . 372 348 38 GLU HG2 H 2.429 0.026 . 373 348 38 GLU HG3 H 2.136 0.034 . 374 348 38 GLU C C 176.511 0.000 . 375 348 38 GLU CA C 58.534 0.000 . 376 348 38 GLU CB C 30.489 0.190 . 377 348 38 GLU CG C 35.985 0.085 . 378 348 38 GLU N N 124.114 0.147 . 379 349 39 CYS H H 8.537 0.012 . 380 349 39 CYS HA H 4.804 0.017 . 381 349 39 CYS HB2 H 3.223 0.033 . 382 349 39 CYS HB3 H 2.724 0.033 . 383 349 39 CYS CB C 32.123 0.071 . 384 349 39 CYS N N 118.871 0.172 . 385 350 40 ASP HA H 4.463 0.004 . 386 350 40 ASP HB2 H 2.963 0.058 . 387 350 40 ASP HB3 H 2.462 0.000 . 388 350 40 ASP CA C 55.030 0.000 . 389 350 40 ASP CB C 41.492 0.000 . 390 351 41 MET H H 8.096 0.209 . 391 351 41 MET HA H 4.521 0.032 . 392 351 41 MET HB2 H 2.456 0.029 . 393 351 41 MET HB3 H 1.231 0.021 . 394 351 41 MET HG2 H 2.417 0.017 . 395 351 41 MET HG3 H 2.028 0.020 . 396 351 41 MET HE H 2.075 0.001 . 397 351 41 MET C C 173.531 0.000 . 398 351 41 MET CA C 54.766 0.188 . 399 351 41 MET CB C 34.622 0.109 . 400 351 41 MET CE C 19.734 0.086 . 401 351 41 MET N N 117.052 0.077 . 402 352 42 ALA H H 8.544 0.023 . 403 352 42 ALA HA H 5.428 0.038 . 404 352 42 ALA HB H 0.998 0.021 . 405 352 42 ALA C C 177.418 0.000 . 406 352 42 ALA CA C 50.034 0.123 . 407 352 42 ALA CB C 21.772 0.153 . 408 352 42 ALA N N 123.002 0.071 . 409 353 43 PHE H H 9.096 0.128 . 410 353 43 PHE HA H 5.152 0.027 . 411 353 43 PHE HB2 H 2.862 0.000 . 412 353 43 PHE HB3 H 2.698 0.038 . 413 353 43 PHE HD1 H 7.414 0.017 . 414 353 43 PHE HE1 H 7.389 0.017 . 415 353 43 PHE HZ H 7.673 0.008 . 416 353 43 PHE C C 176.914 0.000 . 417 353 43 PHE CA C 56.418 0.134 . 418 353 43 PHE CB C 43.159 0.173 . 419 353 43 PHE CD2 C 132.752 0.031 . 420 353 43 PHE CZ C 129.992 0.100 . 421 353 43 PHE N N 116.022 0.034 . 422 354 44 HIS H H 9.411 0.027 . 423 354 44 HIS HA H 4.640 0.025 . 424 354 44 HIS HB2 H 3.443 0.036 . 425 354 44 HIS HB3 H 1.385 0.022 . 426 354 44 HIS HD1 H 7.193 0.002 . 427 354 44 HIS HD2 H 6.115 0.000 . 428 354 44 HIS HE1 H 7.762 0.002 . 429 354 44 HIS C C 180.369 0.000 . 430 354 44 HIS CA C 58.792 0.000 . 431 354 44 HIS CB C 31.074 0.097 . 432 354 44 HIS CD2 C 137.809 0.048 . 433 354 44 HIS CE1 C 139.019 0.106 . 434 354 44 HIS N N 124.101 0.039 . 435 355 45 ILE H H 8.608 0.030 . 436 355 45 ILE HA H 3.940 0.019 . 437 355 45 ILE HB H 2.181 0.045 . 438 355 45 ILE HG12 H 1.730 0.000 . 439 355 45 ILE HG13 H 1.357 0.017 . 440 355 45 ILE HG2 H 0.705 0.010 . 441 355 45 ILE HD1 H 0.681 0.025 . 442 355 45 ILE C C 175.470 0.000 . 443 355 45 ILE CA C 65.585 0.105 . 444 355 45 ILE CB C 36.300 0.094 . 445 355 45 ILE CD1 C 13.016 0.040 . 446 355 45 ILE N N 115.009 0.074 . 447 356 46 TYR H H 6.124 0.015 . 448 356 46 TYR HA H 4.803 0.017 . 449 356 46 TYR HB2 H 3.482 0.021 . 450 356 46 TYR HB3 H 3.057 0.023 . 451 356 46 TYR HD1 H 7.141 0.023 . 452 356 46 TYR HE1 H 6.346 0.010 . 453 356 46 TYR C C 177.068 0.000 . 454 356 46 TYR CA C 54.982 0.000 . 455 356 46 TYR CB C 36.755 0.039 . 456 356 46 TYR CD1 C 134.635 0.027 . 457 356 46 TYR CE1 C 118.559 0.162 . 458 356 46 TYR N N 110.679 0.101 . 459 357 47 CYS H H 7.611 0.021 . 460 357 47 CYS HA H 4.521 0.021 . 461 357 47 CYS HB2 H 3.401 0.022 . 462 357 47 CYS HB3 H 2.920 0.025 . 463 357 47 CYS C C 174.859 0.000 . 464 357 47 CYS CA C 62.320 0.071 . 465 357 47 CYS CB C 30.913 0.091 . 466 357 47 CYS N N 121.562 0.070 . 467 358 48 LEU H H 6.411 0.030 . 468 358 48 LEU HA H 4.021 0.015 . 469 358 48 LEU HB2 H 1.817 0.035 . 470 358 48 LEU HB3 H 1.546 0.030 . 471 358 48 LEU HG H 1.885 0.000 . 472 358 48 LEU HD1 H 1.170 0.191 . 473 358 48 LEU HD2 H 0.941 0.011 . 474 358 48 LEU C C 178.009 0.000 . 475 358 48 LEU CA C 55.269 0.103 . 476 358 48 LEU CB C 43.900 0.107 . 477 358 48 LEU CD2 C 27.057 0.080 . 478 358 48 LEU N N 119.045 0.111 . 479 359 49 ASP H H 8.156 0.028 . 480 359 49 ASP HA H 4.883 0.310 . 481 359 49 ASP HB2 H 2.847 0.023 . 482 359 49 ASP HB3 H 2.503 0.028 . 483 359 49 ASP CA C 50.148 0.102 . 484 359 49 ASP CB C 43.474 0.059 . 485 359 49 ASP N N 117.081 0.167 . 486 361 51 PRO HA H 4.468 0.026 . 487 361 51 PRO HB2 H 2.304 0.004 . 488 361 51 PRO HB3 H 1.951 0.060 . 489 361 51 PRO HD2 H 3.862 0.015 . 490 361 51 PRO C C 177.756 0.000 . 491 361 51 PRO CA C 63.126 0.052 . 492 361 51 PRO CB C 32.529 0.134 . 493 362 52 LEU H H 7.819 0.007 . 494 362 52 LEU HA H 4.758 0.007 . 495 362 52 LEU HB2 H 1.709 0.021 . 496 362 52 LEU HB3 H 1.548 0.023 . 497 362 52 LEU HG H 1.860 0.017 . 498 362 52 LEU HD1 H 0.867 0.058 . 499 362 52 LEU HD2 H 0.861 0.045 . 500 362 52 LEU C C 177.381 0.000 . 501 362 52 LEU CA C 53.240 0.000 . 502 362 52 LEU CB C 43.893 0.106 . 503 362 52 LEU CD1 C 26.253 0.014 . 504 362 52 LEU CD2 C 22.567 0.097 . 505 362 52 LEU N N 120.920 0.111 . 506 363 53 SER H H 8.914 0.004 . 507 363 53 SER HA H 4.367 0.030 . 508 363 53 SER HB2 H 3.940 0.009 . 509 363 53 SER C C 174.081 0.000 . 510 363 53 SER CA C 59.311 0.077 . 511 363 53 SER CB C 63.714 0.000 . 512 363 53 SER N N 115.231 0.124 . 513 364 54 SER H H 7.479 0.014 . 514 364 54 SER HA H 4.455 0.008 . 515 364 54 SER HB2 H 3.742 0.036 . 516 364 54 SER HB3 H 3.831 0.036 . 517 364 54 SER C C 173.006 0.000 . 518 364 54 SER CA C 56.612 0.000 . 519 364 54 SER CB C 65.059 0.094 . 520 364 54 SER N N 112.875 0.074 . 521 365 55 VAL H H 8.728 0.021 . 522 365 55 VAL HA H 3.865 0.042 . 523 365 55 VAL HB H 2.000 0.036 . 524 365 55 VAL HG1 H 0.885 0.017 . 525 365 55 VAL HG2 H 0.948 0.023 . 526 365 55 VAL CA C 61.284 0.043 . 527 365 55 VAL CB C 32.126 0.016 . 528 365 55 VAL CG1 C 20.859 0.103 . 529 365 55 VAL CG2 C 21.766 0.135 . 530 365 55 VAL N N 123.167 0.142 . 531 366 56 PRO HA H 4.407 0.056 . 532 366 56 PRO HB2 H 2.559 0.000 . 533 366 56 PRO HB3 H 1.957 0.031 . 534 366 56 PRO HG2 H 1.903 0.018 . 535 366 56 PRO HG3 H 1.754 0.022 . 536 366 56 PRO HD2 H 3.794 0.031 . 537 366 56 PRO HD3 H 3.415 0.042 . 538 366 56 PRO C C 175.813 0.000 . 539 366 56 PRO CA C 63.409 0.001 . 540 366 56 PRO CB C 32.350 0.000 . 541 366 56 PRO CG C 27.258 0.058 . 542 366 56 PRO CD C 51.683 0.143 . 543 367 57 SER H H 8.670 0.007 . 544 367 57 SER HA H 4.412 0.066 . 545 367 57 SER HB2 H 3.929 0.003 . 546 367 57 SER HB3 H 3.991 0.000 . 547 367 57 SER C C 174.797 0.000 . 548 367 57 SER CA C 58.597 0.000 . 549 367 57 SER CB C 64.443 0.440 . 550 367 57 SER N N 116.072 0.087 . 551 368 58 GLU H H 8.745 0.029 . 552 368 58 GLU HA H 4.175 0.027 . 553 368 58 GLU HB2 H 2.252 0.022 . 554 368 58 GLU HB3 H 1.994 0.002 . 555 368 58 GLU C C 176.420 0.000 . 556 368 58 GLU CA C 57.835 0.000 . 557 368 58 GLU CB C 30.845 0.059 . 558 368 58 GLU CG C 37.266 0.000 . 559 368 58 GLU N N 122.594 0.029 . 560 369 59 ASP H H 8.630 0.014 . 561 369 59 ASP HA H 4.330 0.000 . 562 369 59 ASP HB2 H 2.720 0.054 . 563 369 59 ASP C C 174.213 0.000 . 564 369 59 ASP CA C 57.221 0.000 . 565 369 59 ASP CB C 41.352 0.000 . 566 369 59 ASP N N 120.677 0.022 . 567 370 60 GLU H H 7.837 0.016 . 568 370 60 GLU HA H 4.846 0.024 . 569 370 60 GLU HB2 H 1.911 0.010 . 570 370 60 GLU HB3 H 1.880 0.008 . 571 370 60 GLU HG2 H 2.213 0.017 . 572 370 60 GLU HG3 H 2.213 0.017 . 573 370 60 GLU C C 175.061 0.000 . 574 370 60 GLU CA C 54.365 0.000 . 575 370 60 GLU CB C 32.333 0.000 . 576 370 60 GLU N N 115.529 0.050 . 577 371 61 TRP H H 9.168 0.028 . 578 371 61 TRP HA H 4.312 0.023 . 579 371 61 TRP HB2 H 3.153 0.021 . 580 371 61 TRP HB3 H 2.930 0.042 . 581 371 61 TRP HD1 H 7.303 0.034 . 582 371 61 TRP HE1 H 9.735 0.031 . 583 371 61 TRP HE3 H 7.116 0.010 . 584 371 61 TRP HZ2 H 7.072 0.001 . 585 371 61 TRP HZ3 H 6.053 0.008 . 586 371 61 TRP HH2 H 8.633 0.014 . 587 371 61 TRP C C 171.613 0.000 . 588 371 61 TRP CA C 59.719 0.224 . 589 371 61 TRP CB C 31.138 0.080 . 590 371 61 TRP CD1 C 120.436 0.000 . 591 371 61 TRP CZ2 C 114.152 0.061 . 592 371 61 TRP CZ3 C 122.546 0.032 . 593 371 61 TRP N N 123.853 0.096 . 594 372 62 TYR H H 6.917 0.012 . 595 372 62 TYR HA H 5.233 0.020 . 596 372 62 TYR HB2 H 2.450 0.022 . 597 372 62 TYR HB3 H 2.161 0.020 . 598 372 62 TYR HD2 H 6.905 0.003 . 599 372 62 TYR HE1 H 6.672 0.042 . 600 372 62 TYR C C 173.878 0.000 . 601 372 62 TYR CA C 54.847 0.063 . 602 372 62 TYR CB C 41.441 0.066 . 603 372 62 TYR CD1 C 133.404 0.024 . 604 372 62 TYR CE2 C 118.365 0.214 . 605 372 62 TYR N N 122.789 0.096 . 606 373 63 CYS H H 9.330 0.021 . 607 373 63 CYS HA H 3.494 0.016 . 608 373 63 CYS HB2 H 2.435 0.003 . 609 373 63 CYS HB3 H 2.123 0.016 . 610 373 63 CYS CA C 57.469 0.117 . 611 373 63 CYS N N 127.559 0.068 . 612 374 64 PRO HB3 H 1.942 0.000 . 613 374 64 PRO HD2 H 3.278 0.003 . 614 374 64 PRO HD3 H 3.260 0.005 . 615 374 64 PRO C C 178.009 0.000 . 616 374 64 PRO CA C 65.394 0.000 . 617 374 64 PRO CB C 32.145 0.000 . 618 375 65 GLU H H 8.142 0.021 . 619 375 65 GLU HA H 4.227 0.021 . 620 375 65 GLU HB2 H 2.171 0.016 . 621 375 65 GLU HG2 H 2.467 0.042 . 622 375 65 GLU HG3 H 2.367 0.055 . 623 375 65 GLU C C 177.139 0.000 . 624 375 65 GLU CA C 58.436 0.054 . 625 375 65 GLU CB C 30.814 0.074 . 626 375 65 GLU CG C 37.288 0.050 . 627 375 65 GLU N N 116.741 0.081 . 628 376 66 CYS H H 8.084 0.028 . 629 376 66 CYS HA H 4.038 0.020 . 630 376 66 CYS HB2 H 2.880 0.022 . 631 376 66 CYS HB3 H 2.734 0.017 . 632 376 66 CYS C C 176.671 0.000 . 633 376 66 CYS CA C 62.516 0.093 . 634 376 66 CYS CB C 31.207 0.095 . 635 376 66 CYS N N 122.428 0.079 . 636 377 67 ARG H H 7.867 0.027 . 637 377 67 ARG HA H 3.930 0.028 . 638 377 67 ARG HB2 H 1.631 0.041 . 639 377 67 ARG HB3 H 1.551 0.022 . 640 377 67 ARG HG2 H 1.482 0.026 . 641 377 67 ARG HG3 H 1.433 0.028 . 642 377 67 ARG HD2 H 3.011 0.019 . 643 377 67 ARG HH11 H 9.038 0.000 . 644 377 67 ARG HH12 H 9.038 0.000 . 645 377 67 ARG HH21 H 9.184 0.002 . 646 377 67 ARG HH22 H 9.184 0.002 . 647 377 67 ARG C C 175.223 0.000 . 648 377 67 ARG CA C 56.343 0.060 . 649 377 67 ARG CB C 30.723 0.168 . 650 377 67 ARG CG C 26.212 0.065 . 651 377 67 ARG CD C 43.499 0.077 . 652 377 67 ARG N N 117.649 0.101 . 653 377 67 ARG NH2 N 114.331 0.167 . 654 378 68 ASN H H 8.216 0.016 . 655 378 68 ASN HA H 4.695 0.016 . 656 378 68 ASN HB2 H 2.761 0.071 . 657 378 68 ASN HB3 H 2.588 0.010 . 658 378 68 ASN HD21 H 7.488 0.006 . 659 378 68 ASN HD22 H 6.803 0.007 . 660 378 68 ASN C C 173.930 0.000 . 661 378 68 ASN CA C 53.133 0.116 . 662 378 68 ASN CB C 39.437 0.066 . 663 378 68 ASN N N 119.704 0.082 . 664 378 68 ASN ND2 N 112.962 0.112 . 665 379 69 ASP H H 7.958 0.015 . 666 379 69 ASP HA H 4.327 0.018 . 667 379 69 ASP HB2 H 2.583 0.017 . 668 379 69 ASP HB3 H 2.771 0.009 . 669 379 69 ASP CA C 55.663 0.014 . 670 379 69 ASP CB C 42.104 0.000 . 671 379 69 ASP N N 125.864 0.083 . stop_ save_