data_6648 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Zap1 Zinc-Responsive Domain Provides Insights into Metalloregulatory Transcriptional Repression in Saccharomyces cerevisiae ; _BMRB_accession_number 6648 _BMRB_flat_file_name bmr6648.str _Entry_type original _Submission_date 2005-05-25 _Accession_date 2005-05-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Two zinc fingers that form an unusual stable interacting motif similar to F1-2 of GLI' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Zhonghua . . 2 Feng Linda S. . 3 Venkataraman Krishna . . 4 Matskevich Viktor A. . 5 Parasuram Priya . . 6 Laity John H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 371 "13C chemical shifts" 268 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-27 original author . stop_ _Original_release_date 2006-04-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Zap1 Zinc-responsive Domain Provides Insights into Metalloregulatory Transcriptional Repression in Saccharomyces cerevisiae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Zhonghua . . 2 Feng Linda S. . 3 Matskevich Viktor A. . 4 Venkataraman Krishna . . 5 Parasuram Priya . . 6 Laity John J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 357 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1167 _Page_last 1183 _Year 2006 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Reference_2 _Saveframe_category citation _Citation_full . _Citation_title ; Zinc fingers can act as Zn(II) sensors to regulate transcriptional activation domain function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bird Amanda J. . 2 McCall Keith . . 3 Kramer Michelle . . 4 Blankman Elizabeth . . 5 Winge Dennis R. . 6 Eide David J. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full . _Journal_volume 22 _Journal_issue 19 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 5137 _Page_last 5146 _Year 2003 _Details . save_ save_Reference_1 _Saveframe_category citation _Citation_full . _Citation_title 'Zap1p, a metalloregulatory protein involved in zinc-responsive transcriptional regulation in Saccharomyces cerevisiae' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Hui . . 2 Eide David J. . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full . _Journal_volume 17 _Journal_issue 9 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 5044 _Page_last 5052 _Year 1997 _Details . save_ save_Reference_3 _Saveframe_category citation _Citation_full . _Citation_title 'NMRView: A computer program for the visualization and analysis of NMR Data' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson B. A. . 2 Blevins R. A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 603 _Page_last 614 _Year 1994 _Details . save_ save_Reference_4 _Saveframe_category citation _Citation_full . _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister G. W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Zap1-monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '64 amino acid polypeptide' $Zap1-2 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight 7408 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'ZINC (II) ION, 1' diamagnetic 'ZINC (II) ION, 2' stop_ loop_ _Biological_function 'metalloregulatory protein' 'Transcription factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Zap1-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Zap1-2 _Molecular_mass . _Mol_thiol_state 'all other bound' loop_ _Biological_function 'metalloregulatory protein' 'Transcription factor' stop_ _Details 'two Cys2His2 zinc fingers' ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; DLKCKWKECPESASSLFDLQ RHLLKDHVSQDFKHPMEPLA CNWEDCDFLGDDTASIVNHI NAQH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASP 2 3 LEU 3 4 LYS 4 5 CYS 5 6 LYS 6 7 TRP 7 8 LYS 8 9 GLU 9 10 CYS 10 11 PRO 11 12 GLU 12 13 SER 13 14 ALA 14 15 SER 15 16 SER 16 17 LEU 17 18 PHE 18 19 ASP 19 20 LEU 20 21 GLN 21 22 ARG 22 23 HIS 23 24 LEU 24 25 LEU 25 26 LYS 26 27 ASP 27 28 HIS 28 29 VAL 29 30 SER 30 31 GLN 31 32 ASP 32 33 PHE 33 34 LYS 34 35 HIS 35 36 PRO 36 37 MET 37 38 GLU 38 39 PRO 39 40 LEU 40 41 ALA 41 42 CYS 42 43 ASN 43 44 TRP 44 45 GLU 45 46 ASP 46 47 CYS 47 48 ASP 48 49 PHE 49 50 LEU 50 51 GLY 51 52 ASP 52 53 ASP 53 54 THR 54 55 ALA 55 56 SER 56 57 ILE 57 58 VAL 58 59 ASN 59 60 HIS 60 61 ILE 61 62 ASN 62 63 ALA 63 64 GLN 64 65 HIS 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 Mon Aug 8 10:36:42 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 $Zap1-2 yeast 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name _Vendor_name $Zap1-2 'recombinant technology' 'E. coli' Escherichia coli BL21 DE3 plasmid p21a-zzf1-2 Novagen stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Zap1-2, Zn(II), MES, DSS, NaN2, BME' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Zap1-2 0.7 mM '[U-13C; U-15N]' $ZN 1.5 mM . MES 20 mM . BME 5 mM . DSS 0.2 mM . NaN2 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'Data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 loop_ _Task 'Raw spectral data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_14.1_T_Varian_Inova_600Mhz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details 'triple resonance {1H,15N,13C} probe' 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CA)CO(CA)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_C13NOESY-HSQC-sw_center_45ppm_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13NOESY-HSQC-sw_center 45ppm' _Sample_label $sample_1 save_ save_3D_N15NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D N15NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_C13NOESY-HSQC-sw_center_125ppm_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13NOESY-HSQC-sw_center 125ppm' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N_HSQC' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_H(CA)CO(CA)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CA)CO(CA)NH' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_C13NOESY-HSQC-sw_center_45ppm _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13NOESY-HSQC-sw_center 45ppm' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_N15NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '3D N15NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ save_3D_C13NOESY-HSQC-sw_center_125ppm _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13NOESY-HSQC-sw_center 125ppm' _BMRB_pulse_sequence_accession_number . _Details BioPack save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.03 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '2D 1H-15N_HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D H(CA)CO(CA)NH' '3D HNCA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D C13NOESY-HSQC-sw_center 45ppm' '3D N15NOESY-HSQC' '3D C13NOESY-HSQC-sw_center 125ppm' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name '64 amino acid polypeptide' _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 1 ASP H H 8.702 0.015 1 2 2 1 ASP HA H 4.730 0.050 1 3 2 1 ASP HB2 H 2.592 0.050 1 4 2 1 ASP HB3 H 2.535 0.050 1 5 2 1 ASP C C 175.2 0.080 1 6 2 1 ASP CA C 55.166 0.310 1 7 2 1 ASP CB C 42.299 0.310 1 8 2 1 ASP N N 121.853 0.140 1 9 3 2 LEU H H 8.801 0.015 1 10 3 2 LEU HA H 4.560 0.050 1 11 3 2 LEU HB2 H 1.653 0.050 1 12 3 2 LEU HB3 H 1.594 0.050 1 13 3 2 LEU HG H 1.691 0.050 1 14 3 2 LEU HD1 H 0.854 0.050 1 15 3 2 LEU HD2 H 0.809 0.050 1 16 3 2 LEU C C 175.41 0.080 1 17 3 2 LEU CA C 54.541 0.310 1 18 3 2 LEU CB C 43.529 0.310 1 19 3 2 LEU CD1 C 23.171 0.310 1 20 3 2 LEU CD2 C 25.740 0.310 1 21 3 2 LEU N N 122.984 0.140 1 22 4 3 LYS H H 8.209 0.015 1 23 4 3 LYS HA H 4.435 0.050 1 24 4 3 LYS HB2 H 1.856 0.050 1 25 4 3 LYS HB3 H 1.678 0.050 1 26 4 3 LYS HG2 H 1.474 0.050 1 27 4 3 LYS HG3 H 1.203 0.050 1 28 4 3 LYS HD2 H 1.839 0.050 1 29 4 3 LYS HD3 H 1.839 0.050 1 30 4 3 LYS HE2 H 2.940 0.050 1 31 4 3 LYS HE3 H 2.940 0.050 1 32 4 3 LYS C C 175.88 0.080 1 33 4 3 LYS CA C 55.251 0.310 1 34 4 3 LYS CB C 33.716 0.310 1 35 4 3 LYS N N 123.125 0.140 1 36 5 4 CYS H H 8.280 0.015 1 37 5 4 CYS HA H 4.313 0.050 1 38 5 4 CYS HB2 H 3.074 0.050 1 39 5 4 CYS HB3 H 2.583 0.050 1 40 5 4 CYS C C 176.28 0.080 1 41 5 4 CYS CA C 62.132 0.310 1 42 5 4 CYS CB C 30.346 0.310 1 43 5 4 CYS N N 126.236 0.140 1 44 6 5 LYS HA H 4.692 0.050 1 45 6 5 LYS HB2 H 2.131 0.050 1 46 6 5 LYS HB3 H 1.948 0.050 1 47 6 5 LYS HG2 H 2.274 0.050 1 48 6 5 LYS HG3 H 2.234 0.050 1 49 6 5 LYS C C 175.88 0.080 1 50 6 5 LYS CA C 54.928 0.310 1 51 6 5 LYS CB C 30.826 0.310 1 52 7 6 TRP H H 9.102 0.015 1 53 7 6 TRP HA H 4.097 0.050 1 54 7 6 TRP HB2 H 2.560 0.050 1 55 7 6 TRP HB3 H 2.560 0.050 1 56 7 6 TRP HD1 H 6.958 0.050 1 57 7 6 TRP HE1 H 10.502 0.050 1 58 7 6 TRP HE3 H 7.42 0.05 1 59 7 6 TRP HZ2 H 7.77 0.05 1 60 7 6 TRP HZ3 H 7.42 0.05 4 61 7 6 TRP HH2 H 7.42 0.05 4 62 7 6 TRP C C 175.88 0.080 1 63 7 6 TRP CA C 58.481 0.310 1 64 7 6 TRP CB C 29.471 0.310 1 65 7 6 TRP CD1 C 128.599 0.310 1 66 7 6 TRP CE3 C 123.7495 0.310 1 67 7 6 TRP CZ2 C 115.688 0.310 1 68 7 6 TRP CZ3 C 121.139 0.310 4 69 7 6 TRP CH2 C 120.207 0.310 4 70 7 6 TRP N N 128.357 0.140 1 71 8 7 LYS H H 7.390 0.015 1 72 8 7 LYS HA H 3.818 0.050 1 73 8 7 LYS HB2 H 1.659 0.050 1 74 8 7 LYS HB3 H 1.659 0.050 1 75 8 7 LYS HG2 H 1.304 0.050 1 76 8 7 LYS HG3 H 1.304 0.050 1 77 8 7 LYS HD2 H 2.228 0.050 1 78 8 7 LYS HD3 H 2.018 0.050 1 79 8 7 LYS C C 176.35 0.080 1 80 8 7 LYS CA C 59.279 0.310 1 81 8 7 LYS CB C 33.106 0.310 1 82 8 7 LYS CG C 24.657 0.310 1 83 8 7 LYS N N 128.781 0.140 1 84 9 8 GLU H H 8.806 0.015 1 85 9 8 GLU HA H 3.908 0.050 1 86 9 8 GLU HB2 H 2.318 0.050 1 87 9 8 GLU HB3 H 2.200 0.050 1 88 9 8 GLU C C 175.17 0.080 1 89 9 8 GLU CA C 58.050 0.310 1 90 9 8 GLU CB C 28.220 0.310 1 91 9 8 GLU N N 118.742 0.140 1 92 10 9 CYS H H 8.263 0.015 1 93 10 9 CYS HA H 4.866 0.050 1 94 10 9 CYS HB2 H 3.238 0.050 1 95 10 9 CYS HB3 H 2.994 0.050 1 96 10 9 CYS C C 176.43 0.080 1 97 10 9 CYS CA C 57.795 0.310 1 98 10 9 CYS CB C 32.074 0.310 1 99 10 9 CYS N N 124.822 0.140 1 100 11 10 PRO HA H 4.508 0.050 1 101 11 10 PRO HB2 H 2.266 0.050 1 102 11 10 PRO HB3 H 2.118 0.050 1 103 11 10 PRO HG2 H 1.802 0.050 1 104 11 10 PRO HG3 H 1.802 0.050 1 105 11 10 PRO HD2 H 3.525 0.050 1 106 11 10 PRO HD3 H 3.421 0.050 1 107 11 10 PRO C C 177.46 0.080 1 108 11 10 PRO CA C 63.938 0.310 1 109 11 10 PRO CB C 33.116 0.310 1 110 11 10 PRO CG C 24.570 0.310 1 111 11 10 PRO CD C 49.946 0.310 1 112 12 11 GLU H H 8.920 0.015 1 113 12 11 GLU HA H 4.327 0.050 1 114 12 11 GLU HB2 H 1.724 0.050 1 115 12 11 GLU HB3 H 1.606 0.050 1 116 12 11 GLU HG2 H 2.058 0.050 1 117 12 11 GLU HG3 H 2.058 0.050 1 118 12 11 GLU C C 176.33 0.080 1 119 12 11 GLU CA C 58.268 0.310 1 120 12 11 GLU CB C 31.230 0.310 1 121 12 11 GLU CG C 35.899 0.310 1 122 12 11 GLU N N 123.125 0.140 1 123 13 12 SER H H 8.589 0.015 1 124 13 12 SER HA H 5.068 0.050 1 125 13 12 SER HB2 H 3.692 0.050 1 126 13 12 SER HB3 H 3.615 0.050 1 127 13 12 SER C C 171.72 0.080 1 128 13 12 SER CA C 58.073 0.310 1 129 13 12 SER CB C 66.815 0.310 1 130 13 12 SER N N 116.904 0.140 1 131 14 13 ALA H H 9.048 0.015 1 132 14 13 ALA HA H 4.863 0.050 1 133 14 13 ALA HB H 1.464 0.050 1 134 14 13 ALA C C 177.1 0.080 1 135 14 13 ALA CA C 51.135 0.310 1 136 14 13 ALA CB C 23.987 0.310 1 137 14 13 ALA N N 122.984 0.140 1 138 15 14 SER H H 9.274 0.015 1 139 15 14 SER HA H 4.691 0.050 1 140 15 14 SER HB2 H 4.056 0.050 1 141 15 14 SER HB3 H 3.979 0.050 1 142 15 14 SER C C 173.98 0.080 1 143 15 14 SER CA C 59.629 0.310 1 144 15 14 SER CB C 64.611 0.310 1 145 15 14 SER N N 113.228 0.140 1 146 16 15 SER H H 7.604 0.015 1 147 16 15 SER HA H 4.717 0.050 1 148 16 15 SER HB2 H 4.222 0.050 1 149 16 15 SER HB3 H 4.146 0.050 1 150 16 15 SER C C 174.11 0.080 1 151 16 15 SER CA C 57.144 0.310 1 152 16 15 SER CB C 66.817 0.310 1 153 16 15 SER N N 111.814 0.140 1 154 17 16 LEU H H 9.178 0.015 1 155 17 16 LEU HA H 4.081 0.050 1 156 17 16 LEU HB2 H 1.656 0.050 1 157 17 16 LEU HB3 H 1.656 0.050 1 158 17 16 LEU HG H 1.444 0.050 1 159 17 16 LEU HD1 H 0.987 0.050 1 160 17 16 LEU HD2 H 0.935 0.050 1 161 17 16 LEU C C 178.84 0.080 1 162 17 16 LEU CA C 58.670 0.310 1 163 17 16 LEU CB C 41.811 0.310 1 164 17 16 LEU CD1 C 24.000 0.310 1 165 17 16 LEU CD2 C 24.000 0.310 1 166 17 16 LEU N N 124.257 0.140 1 167 18 17 PHE H H 8.403 0.015 1 168 18 17 PHE HA H 4.326 0.050 1 169 18 17 PHE HB2 H 3.203 0.050 1 170 18 17 PHE HB3 H 2.980 0.050 1 171 18 17 PHE HD1 H 7.289 0.050 1 172 18 17 PHE HD2 H 7.289 0.050 1 173 18 17 PHE HE1 H 7.357 0.050 1 174 18 17 PHE HE2 H 7.357 0.050 1 175 18 17 PHE C C 178.04 0.080 1 176 18 17 PHE CA C 61.145 0.310 1 177 18 17 PHE CB C 39.347 0.310 1 178 18 17 PHE CD1 C 129.298 0.310 1 179 18 17 PHE CD2 C 129.298 0.310 1 180 18 17 PHE CE1 C 131.163 0.310 1 181 18 17 PHE CE2 C 131.163 0.310 1 182 18 17 PHE N N 120.015 0.140 1 183 19 18 ASP H H 8.081 0.015 1 184 19 18 ASP HA H 4.365 0.050 1 185 19 18 ASP HB2 H 2.834 0.050 1 186 19 18 ASP HB3 H 2.745 0.050 1 187 19 18 ASP C C 179.05 0.080 1 188 19 18 ASP CA C 57.602 0.310 1 189 19 18 ASP CB C 41.665 0.310 1 190 19 18 ASP N N 119.449 0.140 1 191 20 19 LEU H H 8.426 0.015 1 192 20 19 LEU HA H 4.121 0.050 1 193 20 19 LEU HB2 H 2.268 0.050 1 194 20 19 LEU HB3 H 1.540 0.050 1 195 20 19 LEU HG H 1.860 0.050 1 196 20 19 LEU HD1 H 1.160 0.050 2 197 20 19 LEU HD2 H 1.160 0.050 2 198 20 19 LEU C C 177.95 0.080 1 199 20 19 LEU CA C 58.600 0.310 1 200 20 19 LEU CB C 42.086 0.310 1 201 20 19 LEU CG C 26.470 0.310 1 202 20 19 LEU CD1 C 22.000 0.310 1 203 20 19 LEU CD2 C 22.000 0.310 1 204 20 19 LEU N N 124.115 0.140 1 205 21 20 GLN H H 8.357 0.015 1 206 21 20 GLN HA H 3.822 0.050 1 207 21 20 GLN HB2 H 2.224 0.050 1 208 21 20 GLN HB3 H 2.017 0.050 1 209 21 20 GLN HG2 H 2.445 0.050 1 210 21 20 GLN HG3 H 2.445 0.050 1 211 21 20 GLN HE21 H 7.638 0.050 1 212 21 20 GLN HE22 H 6.610 0.050 1 213 21 20 GLN C C 178.04 0.080 1 214 21 20 GLN CA C 60.101 0.310 1 215 21 20 GLN CB C 28.866 0.310 1 216 21 20 GLN CG C 34.45 0.310 1 217 21 20 GLN N N 119.308 0.140 1 218 21 20 GLN NE2 N 112.537 0.140 1 219 22 21 ARG H H 7.874 0.015 1 220 22 21 ARG HA H 3.861 0.050 1 221 22 21 ARG HB2 H 1.854 0.050 1 222 22 21 ARG HB3 H 1.767 0.050 1 223 22 21 ARG HG2 H 1.552 0.050 1 224 22 21 ARG HG3 H 1.427 0.050 1 225 22 21 ARG HD2 H 3.092 0.050 1 226 22 21 ARG HD3 H 3.034 0.050 1 227 22 21 ARG C C 178.58 0.080 1 228 22 21 ARG CA C 59.938 0.310 1 229 22 21 ARG CB C 30.129 0.310 1 230 22 21 ARG CG C 26.833 0.310 1 231 22 21 ARG CD C 43.152 0.310 1 232 22 21 ARG N N 117.894 0.140 1 233 23 22 HIS H H 7.968 0.015 1 234 23 22 HIS HA H 4.389 0.050 1 235 23 22 HIS HB2 H 3.343 0.050 1 236 23 22 HIS HB3 H 3.678 0.050 1 237 23 22 HIS HD2 H 7.180 0.050 1 238 23 22 HIS HE1 H 7.568 0.050 1 239 23 22 HIS C C 176.62 0.080 1 240 23 22 HIS CA C 59.003 0.310 1 241 23 22 HIS CB C 28.280 0.310 1 242 23 22 HIS CD2 C 125.568 0.310 1 243 23 22 HIS CE1 C 140.255 0.310 1 244 23 22 HIS N N 119.449 0.140 1 245 24 23 LEU H H 8.537 0.015 1 246 24 23 LEU HA H 3.466 0.050 1 247 24 23 LEU HB2 H 2.051 0.050 1 248 24 23 LEU HB3 H 1.304 0.050 1 249 24 23 LEU HG H 1.184 0.050 1 250 24 23 LEU HD1 H 0.978 0.050 2 251 24 23 LEU HD2 H 0.978 0.050 2 252 24 23 LEU C C 178.65 0.080 1 253 24 23 LEU CA C 59.519 0.310 1 254 24 23 LEU CB C 42.912 0.310 1 255 24 23 LEU CG C 26.108 0.310 1 256 24 23 LEU CD1 C 26.833 0.310 1 257 24 23 LEU CD2 C 26.833 0.310 1 258 24 23 LEU N N 120.580 0.140 1 259 25 24 LEU H H 7.681 0.015 1 260 25 24 LEU HA H 3.870 0.050 1 261 25 24 LEU HB2 H 1.716 0.050 1 262 25 24 LEU HB3 H 1.496 0.050 1 263 25 24 LEU HG H 1.670 0.050 1 264 25 24 LEU HD1 H 0.846 0.050 2 265 25 24 LEU HD2 H 0.846 0.050 2 266 25 24 LEU C C 177.63 0.080 1 267 25 24 LEU CA C 57.745 0.310 1 268 25 24 LEU CB C 42.646 0.310 1 269 25 24 LEU CG C 26.856 0.310 1 270 25 24 LEU CD1 C 23.700 0.310 1 271 25 24 LEU CD2 C 23.700 0.310 1 272 25 24 LEU N N 116.056 0.140 1 273 26 25 LYS H H 8.095 0.015 1 274 26 25 LYS HA H 4.112 0.050 1 275 26 25 LYS HB2 H 1.767 0.050 1 276 26 25 LYS HB3 H 1.674 0.050 1 277 26 25 LYS HG2 H 1.388 0.050 1 278 26 25 LYS HG3 H 1.388 0.050 1 279 26 25 LYS HD2 H 1.638 0.050 1 280 26 25 LYS HD3 H 1.638 0.050 1 281 26 25 LYS HE2 H 2.985 0.050 1 282 26 25 LYS HE3 H 2.985 0.050 1 283 26 25 LYS C C 178.01 0.080 1 284 26 25 LYS CA C 58.412 0.310 1 285 26 25 LYS CB C 33.724 0.310 1 286 26 25 LYS CG C 24.657 0.310 1 287 26 25 LYS N N 117.046 0.140 1 288 27 26 ASP H H 8.216 0.015 1 289 27 26 ASP HA H 4.620 0.050 1 290 27 26 ASP HB2 H 2.081 0.050 1 291 27 26 ASP HB3 H 1.795 0.050 1 292 27 26 ASP C C 176.69 0.080 1 293 27 26 ASP CA C 55.855 0.310 1 294 27 26 ASP CB C 41.339 0.310 1 295 27 26 ASP N N 114.500 0.140 1 296 28 27 HIS H H 6.903 0.015 1 297 28 27 HIS HA H 4.729 0.050 1 298 28 27 HIS HB2 H 2.285 0.050 1 299 28 27 HIS HB3 H 1.241 0.050 1 300 28 27 HIS HD2 H 5.937 0.050 1 301 28 27 HIS HE1 H 7.890 0.050 1 302 28 27 HIS C C 174.23 0.080 1 303 28 27 HIS CA C 55.625 0.310 1 304 28 27 HIS CB C 28.075 0.310 1 305 28 27 HIS CD2 C 126.985 0.310 1 306 28 27 HIS CE1 C 138.623 0.310 1 307 28 27 HIS N N 113.794 0.140 1 308 29 28 VAL H H 7.271 0.015 1 309 29 28 VAL HA H 4.026 0.050 1 310 29 28 VAL HB H 2.186 0.050 1 311 29 28 VAL HG1 H 0.914 0.050 1 312 29 28 VAL HG2 H 0.847 0.050 1 313 29 28 VAL C C 177.66 0.080 1 314 29 28 VAL CA C 63.503 0.310 1 315 29 28 VAL CB C 33.129 0.310 1 316 29 28 VAL CG1 C 21.756 0.310 1 317 29 28 VAL CG2 C 21.756 0.310 1 318 29 28 VAL N N 117.894 0.140 1 319 30 29 SER H H 8.142 0.015 1 320 30 29 SER HA H 4.365 0.050 1 321 30 29 SER HB2 H 3.875 0.050 1 322 30 29 SER HB3 H 3.810 0.050 1 323 30 29 SER C C 174.49 0.080 1 324 30 29 SER CA C 58.847 0.310 1 325 30 29 SER CB C 64.003 0.310 1 326 30 29 SER N N 117.187 0.140 1 327 31 30 GLN H H 8.248 0.015 1 328 31 30 GLN HA H 4.274 0.050 1 329 31 30 GLN HB2 H 2.044 0.050 1 330 31 30 GLN HB3 H 1.814 0.050 1 331 31 30 GLN HG2 H 2.256 0.050 1 332 31 30 GLN HG3 H 2.256 0.050 1 333 31 30 GLN HE21 H 6.884 0.050 1 334 31 30 GLN HE22 H 6.875 0.050 1 335 31 30 GLN C C 175.62 0.080 1 336 31 30 GLN CA C 56.214 0.310 1 337 31 30 GLN CB C 29.934 0.310 1 338 31 30 GLN CG C 33.723 0.310 1 339 31 30 GLN N N 121.853 0.140 1 340 31 30 GLN NE2 N 111.884 0.140 1 341 32 31 ASP H H 8.278 0.015 1 342 32 31 ASP HA H 4.534 0.050 1 343 32 31 ASP HB2 H 2.631 0.050 1 344 32 31 ASP HB3 H 2.496 0.050 1 345 32 31 ASP C C 176.24 0.080 1 346 32 31 ASP CA C 54.654 0.310 1 347 32 31 ASP CB C 41.512 0.310 1 348 32 31 ASP N N 120.863 0.140 1 349 33 32 PHE H H 8.121 0.015 1 350 33 32 PHE HA H 4.560 0.050 1 351 33 32 PHE HB2 H 3.198 0.050 1 352 33 32 PHE HB3 H 3.042 0.050 1 353 33 32 PHE HD1 H 7.294 0.050 1 354 33 32 PHE HD2 H 7.294 0.050 1 355 33 32 PHE C C 175.79 0.080 1 356 33 32 PHE CA C 58.376 0.310 1 357 33 32 PHE CB C 39.016 0.310 1 358 33 32 PHE CD1 C 130.031 0.310 1 359 33 32 PHE CD2 C 130.031 0.310 1 360 33 32 PHE N N 120.439 0.140 1 361 34 33 LYS H H 8.045 0.015 1 362 34 33 LYS HA H 4.184 0.050 1 363 34 33 LYS HB2 H 1.678 0.050 1 364 34 33 LYS HB3 H 1.678 0.050 1 365 34 33 LYS HG2 H 1.300 0.050 1 366 34 33 LYS HG3 H 1.300 0.050 1 367 34 33 LYS HE2 H 2.919 0.050 1 368 34 33 LYS HE3 H 2.919 0.050 1 369 34 33 LYS C C 176.07 0.080 1 370 34 33 LYS CA C 56.923 0.310 1 371 34 33 LYS CB C 33.516 0.310 1 372 34 33 LYS CG C 24.295 0.310 1 373 34 33 LYS N N 121.146 0.140 1 374 35 34 HIS H H 8.319 0.015 1 375 35 34 HIS HA H 4.929 0.050 1 376 35 34 HIS HB2 H 3.198 0.050 1 377 35 34 HIS HB3 H 3.107 0.050 1 378 35 34 HIS HD2 H 7.280 0.050 1 379 35 34 HIS HE1 H 7.417 0.050 1 380 35 34 HIS C C 173.94 0.080 1 381 35 34 HIS CA C 54.290 0.310 1 382 35 34 HIS CB C 30.061 0.310 1 383 35 34 HIS CD2 C 127.500 0.310 1 384 35 34 HIS CE1 C 137.924 0.310 1 385 35 34 HIS N N 120.439 0.140 1 386 36 35 PRO HA H 4.456 0.050 1 387 36 35 PRO HB2 H 2.330 0.050 1 388 36 35 PRO HB3 H 2.017 0.050 1 389 36 35 PRO HG2 H 2.012 0.050 1 390 36 35 PRO HG3 H 2.120 0.050 1 391 36 35 PRO HD2 H 3.680 0.050 1 392 36 35 PRO HD3 H 3.481 0.050 1 393 36 35 PRO C C 176.17 0.080 1 394 36 35 PRO CA C 64.663 0.310 1 395 36 35 PRO CB C 32.982 0.310 1 396 36 35 PRO CG C 27.200 0.310 1 397 36 35 PRO CD C 50.404 0.310 1 398 37 36 MET H H 8.976 0.015 1 399 37 36 MET HA H 4.500 0.050 1 400 37 36 MET HB2 H 2.268 0.050 1 401 37 36 MET HB3 H 2.268 0.050 1 402 37 36 MET HG2 H 2.124 0.050 1 403 37 36 MET HG3 H 2.124 0.050 1 404 37 36 MET C C 175.89 0.080 1 405 37 36 MET CA C 56.139 0.310 1 406 37 36 MET CB C 32.390 0.310 1 407 37 36 MET CG C 32.273 0.310 1 408 37 36 MET N N 117.752 0.140 1 409 38 37 GLU H H 7.712 0.015 1 410 38 37 GLU HA H 4.678 0.050 1 411 38 37 GLU HB2 H 2.107 0.050 1 412 38 37 GLU HB3 H 1.939 0.050 1 413 38 37 GLU HG2 H 2.276 0.050 1 414 38 37 GLU HG3 H 2.276 0.050 1 415 38 37 GLU C C 173.73 0.080 1 416 38 37 GLU CA C 54.357 0.310 1 417 38 37 GLU CB C 30.575 0.310 1 418 38 37 GLU CG C 35.890 0.310 1 419 38 37 GLU N N 120.863 0.140 1 420 39 38 PRO HA H 4.454 0.050 1 421 39 38 PRO HB2 H 2.194 0.050 1 422 39 38 PRO HB3 H 1.695 0.050 1 423 39 38 PRO HG2 H 1.940 0.050 1 424 39 38 PRO HG3 H 1.940 0.050 1 425 39 38 PRO HD2 H 3.798 0.050 1 426 39 38 PRO HD3 H 3.660 0.050 1 427 39 38 PRO C C 176.12 0.080 1 428 39 38 PRO CA C 63.623 0.310 1 429 39 38 PRO CB C 33.302 0.310 1 430 39 38 PRO CG C 27.195 0.310 1 431 39 38 PRO CD C 50.404 0.310 1 432 40 39 LEU H H 8.618 0.015 1 433 40 39 LEU HA H 4.410 0.050 1 434 40 39 LEU HB2 H 1.478 0.050 1 435 40 39 LEU HB3 H 1.426 0.050 1 436 40 39 LEU HG H 1.615 0.050 1 437 40 39 LEU HD1 H 0.820 0.050 2 438 40 39 LEU HD2 H 0.820 0.050 2 439 40 39 LEU C C 174.84 0.080 1 440 40 39 LEU CA C 54.923 0.310 1 441 40 39 LEU CB C 43.510 0.310 1 442 40 39 LEU CG C 23.196 0.310 1 443 40 39 LEU CD1 C 24.657 0.310 1 444 40 39 LEU CD2 C 24.657 0.310 1 445 40 39 LEU N N 122.984 0.140 1 446 41 40 ALA H H 8.169 0.015 1 447 41 40 ALA HA H 4.816 0.050 1 448 41 40 ALA HB H 1.256 0.050 1 449 41 40 ALA C C 176.92 0.080 1 450 41 40 ALA CA C 51.417 0.310 1 451 41 40 ALA CB C 21.091 0.310 1 452 41 40 ALA N N 125.246 0.140 1 453 42 41 CYS H H 8.074 0.015 1 454 42 41 CYS HA H 4.364 0.050 1 455 42 41 CYS HB2 H 3.230 0.050 1 456 42 41 CYS HB3 H 2.796 0.050 1 457 42 41 CYS C C 175.4 0.080 1 458 42 41 CYS CA C 60.787 0.310 1 459 42 41 CYS CB C 31.769 0.310 1 460 42 41 CYS N N 122.843 0.140 1 461 43 42 ASN HA H 4.989 0.050 1 462 43 42 ASN HB2 H 2.312 0.050 1 463 43 42 ASN HB3 H 2.312 0.050 1 464 43 42 ASN HD21 H 7.524 0.050 1 465 43 42 ASN HD22 H 6.879 0.050 1 466 43 42 ASN CA C 51.490 0.310 1 467 43 42 ASN CB C 38.075 0.310 1 468 43 42 ASN ND2 N 112.800 0.140 1 469 44 43 TRP HA H 3.791 0.050 1 470 44 43 TRP HB2 H 2.675 0.050 1 471 44 43 TRP HB3 H 2.675 0.050 1 472 44 43 TRP HD1 H 6.936 0.050 1 473 44 43 TRP HE1 H 10.409 0.050 1 474 44 43 TRP HE3 H 7.409 0.050 1 475 44 43 TRP HZ2 H 7.680 0.050 1 476 44 43 TRP HZ3 H 7.409 0.050 4 477 44 43 TRP HH2 H 7.409 0.050 4 478 44 43 TRP C C 174.89 0.080 1 479 44 43 TRP CA C 58.940 0.310 1 480 44 43 TRP CB C 29.611 0.310 1 481 44 43 TRP CD1 C 127.900 0.310 1 482 44 43 TRP CE3 C 122.4995 0.310 1 483 44 43 TRP CZ2 C 115.419 0.310 1 484 44 43 TRP CZ3 C 119.507 0.310 4 485 44 43 TRP CH2 C 122.538 0.310 4 486 45 44 GLU H H 7.268 0.015 1 487 45 44 GLU HA H 3.685 0.050 1 488 45 44 GLU HB2 H 1.810 0.050 1 489 45 44 GLU HB3 H 1.775 0.050 1 490 45 44 GLU HG2 H 1.948 0.050 1 491 45 44 GLU HG3 H 1.948 0.050 1 492 45 44 GLU C C 175.93 0.080 1 493 45 44 GLU CA C 58.831 0.310 1 494 45 44 GLU CB C 30.171 0.310 1 495 45 44 GLU CG C 36.624 0.310 1 496 45 44 GLU N N 127.933 0.140 1 497 46 45 ASP H H 8.607 0.015 1 498 46 45 ASP HA H 4.501 0.050 1 499 46 45 ASP HB2 H 2.836 0.050 1 500 46 45 ASP HB3 H 2.836 0.050 1 501 46 45 ASP C C 175.93 0.080 1 502 46 45 ASP CA C 55.479 0.310 1 503 46 45 ASP CB C 40.246 0.310 1 504 46 45 ASP N N 120.863 0.140 1 505 47 46 CYS H H 8.270 0.015 1 506 47 46 CYS HA H 4.320 0.050 1 507 47 46 CYS HB2 H 3.160 0.050 1 508 47 46 CYS HB3 H 3.072 0.050 1 509 47 46 CYS C C 174.66 0.080 1 510 47 46 CYS CA C 61.970 0.310 1 511 47 46 CYS CB C 30.989 0.310 1 512 47 46 CYS N N 123.832 0.140 1 513 48 47 ASP H H 8.208 0.015 1 514 48 47 ASP HA H 4.956 0.050 1 515 48 47 ASP HB2 H 2.914 0.050 1 516 48 47 ASP HB3 H 2.616 0.050 1 517 48 47 ASP C C 176.51 0.080 1 518 48 47 ASP CA C 53.536 0.310 1 519 48 47 ASP CB C 41.658 0.310 1 520 48 47 ASP N N 125.812 0.140 1 521 49 48 PHE H H 8.729 0.015 1 522 49 48 PHE HA H 3.974 0.050 1 523 49 48 PHE HB2 H 2.724 0.050 1 524 49 48 PHE HB3 H 2.372 0.050 1 525 49 48 PHE HD1 H 6.738 0.050 1 526 49 48 PHE HD2 H 6.738 0.050 1 527 49 48 PHE HE1 H 7.167 0.050 1 528 49 48 PHE HE2 H 7.167 0.050 1 529 49 48 PHE HZ H 7.006 0.050 1 530 49 48 PHE C C 174.19 0.080 1 531 49 48 PHE CA C 61.648 0.310 1 532 49 48 PHE CB C 41.026 0.310 1 533 49 48 PHE CD1 C 131.429 0.310 1 534 49 48 PHE CD2 C 131.429 0.310 1 535 49 48 PHE CE1 C 130.497 0.310 1 536 49 48 PHE CE2 C 130.497 0.310 1 537 49 48 PHE CZ C 129.797 0.310 1 538 49 48 PHE N N 124.398 0.140 1 539 50 49 LEU H H 7.022 0.015 1 540 50 49 LEU HA H 4.687 0.050 1 541 50 49 LEU HB2 H 1.293 0.050 1 542 50 49 LEU HB3 H 1.104 0.050 1 543 50 49 LEU HG H 1.443 0.050 1 544 50 49 LEU HD1 H 0.751 0.050 2 545 50 49 LEU HD2 H 0.751 0.050 2 546 50 49 LEU C C 175.13 0.080 1 547 50 49 LEU CA C 53.828 0.310 1 548 50 49 LEU CB C 45.263 0.310 1 549 50 49 LEU CG C 26.108 0.310 1 550 50 49 LEU CD1 C 25.019 0.310 1 551 50 49 LEU CD2 C 25.019 0.310 1 552 50 49 LEU N N 129.064 0.140 1 553 51 50 GLY H H 8.921 0.015 1 554 51 50 GLY HA2 H 4.321 0.050 1 555 51 50 GLY HA3 H 3.454 0.050 1 556 51 50 GLY C C 172.92 0.080 1 557 51 50 GLY CA C 44.525 0.310 1 558 51 50 GLY N N 109.693 0.140 1 559 52 51 ASP H H 8.608 0.015 1 560 52 51 ASP HA H 4.482 0.050 1 561 52 51 ASP HB2 H 2.682 0.050 1 562 52 51 ASP HB3 H 2.500 0.050 1 563 52 51 ASP C C 175.42 0.080 1 564 52 51 ASP CA C 56.380 0.310 1 565 52 51 ASP CB C 42.132 0.310 1 566 52 51 ASP N N 119.166 0.140 1 567 53 52 ASP H H 7.657 0.015 1 568 53 52 ASP HA H 4.639 0.050 1 569 53 52 ASP HB2 H 3.121 0.050 1 570 53 52 ASP HB3 H 2.943 0.050 1 571 53 52 ASP C C 176.07 0.080 1 572 53 52 ASP CA C 52.747 0.310 1 573 53 52 ASP CB C 42.890 0.310 1 574 53 52 ASP N N 113.511 0.140 1 575 54 53 THR H H 8.602 0.015 1 576 54 53 THR HA H 3.797 0.050 1 577 54 53 THR HB H 4.056 0.050 1 578 54 53 THR HG2 H 1.211 0.050 1 579 54 53 THR C C 175.86 0.080 1 580 54 53 THR CA C 67.126 0.310 1 581 54 53 THR CB C 68.919 0.310 1 582 54 53 THR CG2 C 22.481 0.310 1 583 54 53 THR N N 115.632 0.140 1 584 55 54 ALA H H 8.270 0.015 1 585 55 54 ALA HA H 4.013 0.050 1 586 55 54 ALA HB H 1.431 0.050 1 587 55 54 ALA C C 179.95 0.080 1 588 55 54 ALA CA C 55.906 0.310 1 589 55 54 ALA CB C 18.137 0.310 1 590 55 54 ALA N N 123.691 0.140 1 591 56 55 SER H H 8.511 0.015 1 592 56 55 SER HA H 4.391 0.050 1 593 56 55 SER HB2 H 4.264 0.050 1 594 56 55 SER HB3 H 4.264 0.050 1 595 56 55 SER C C 178.15 0.080 1 596 56 55 SER CA C 62.278 0.310 1 597 56 55 SER CB C 63.535 0.310 1 598 56 55 SER N N 113.087 0.140 1 599 57 56 ILE H H 7.761 0.015 1 600 57 56 ILE HA H 4.339 0.050 1 601 57 56 ILE HB H 2.206 0.050 1 602 57 56 ILE HG12 H 1.695 0.050 1 603 57 56 ILE HG13 H 1.625 0.050 1 604 57 56 ILE HG2 H 1.304 0.050 1 605 57 56 ILE HD1 H 0.985 0.050 1 606 57 56 ILE C C 176.82 0.080 1 607 57 56 ILE CA C 63.233 0.310 1 608 57 56 ILE CB C 37.899 0.310 1 609 57 56 ILE CG1 C 29.008 0.310 1 610 57 56 ILE CG2 C 18.492 0.310 1 611 57 56 ILE N N 122.984 0.140 1 612 58 57 VAL H H 8.480 0.015 1 613 58 57 VAL HA H 3.453 0.050 1 614 58 57 VAL HB H 2.157 0.050 1 615 58 57 VAL HG1 H 1.069 0.050 1 616 58 57 VAL HG2 H 0.913 0.050 1 617 58 57 VAL C C 177.9 0.080 1 618 58 57 VAL CA C 68.009 0.310 1 619 58 57 VAL CB C 32.183 0.310 1 620 58 57 VAL CG1 C 23.569 0.310 1 621 58 57 VAL CG2 C 20.306 0.310 1 622 58 57 VAL N N 124.115 0.140 1 623 59 58 ASN H H 8.410 0.015 1 624 59 58 ASN HA H 4.387 0.050 1 625 59 58 ASN HB2 H 2.872 0.050 1 626 59 58 ASN HB3 H 2.835 0.050 1 627 59 58 ASN HD21 H 7.719 0.050 1 628 59 58 ASN HD22 H 6.954 0.050 1 629 59 58 ASN C C 177.9 0.080 1 630 59 58 ASN CA C 56.568 0.310 1 631 59 58 ASN CB C 38.491 0.310 1 632 59 58 ASN N N 117.046 0.140 1 633 59 58 ASN ND2 N 112.803 0.140 1 634 60 59 HIS H H 7.755 0.015 1 635 60 59 HIS HA H 4.013 0.050 1 636 60 59 HIS HB2 H 3.092 0.050 1 637 60 59 HIS HB3 H 2.288 0.050 1 638 60 59 HIS HD2 H 6.854 0.050 1 639 60 59 HIS HE1 H 7.478 0.050 1 640 60 59 HIS C C 175.94 0.080 1 641 60 59 HIS CA C 59.820 0.310 1 642 60 59 HIS CB C 28.471 0.310 1 643 60 59 HIS CD2 C 126.602 0.310 1 644 60 59 HIS CE1 C 138.739 0.310 1 645 60 59 HIS N N 119.873 0.140 1 646 61 60 ILE H H 8.615 0.015 1 647 61 60 ILE HA H 3.167 0.050 1 648 61 60 ILE HB H 1.886 0.050 1 649 61 60 ILE HG12 H 2.152 0.050 1 650 61 60 ILE HG13 H 1.291 0.050 1 651 61 60 ILE HG2 H 0.820 0.050 1 652 61 60 ILE HD1 H 0.993 0.050 1 653 61 60 ILE C C 177.8 0.080 1 654 61 60 ILE CA C 66.157 0.310 1 655 61 60 ILE CB C 38.546 0.310 1 656 61 60 ILE CG1 C 30.459 0.310 1 657 61 60 ILE CG2 C 21.752 0.310 1 658 61 60 ILE CD1 C 14.500 0.310 1 659 61 60 ILE N N 120.863 0.140 1 660 62 61 ASN H H 7.928 0.140 1 661 62 61 ASN HA H 4.326 0.050 1 662 62 61 ASN HB2 H 2.744 0.050 1 663 62 61 ASN HB3 H 2.653 0.050 1 664 62 61 ASN HD21 H 7.433 0.050 1 665 62 61 ASN HD22 H 6.596 0.050 1 666 62 61 ASN C C 176.8 0.080 1 667 62 61 ASN CA C 55.889 0.310 1 668 62 61 ASN CB C 39.140 0.310 1 669 62 61 ASN N N 115.207 0.140 1 670 62 61 ASN ND2 N 110.816 0.140 1 671 63 62 ALA H H 7.589 0.015 1 672 63 62 ALA HA H 4.222 0.050 1 673 63 62 ALA HB H 1.356 0.050 1 674 63 62 ALA C C 179.21 0.080 1 675 63 62 ALA CA C 54.346 0.310 1 676 63 62 ALA CB C 20.698 0.310 1 677 63 62 ALA N N 119.449 0.140 1 678 64 63 GLN H H 7.889 0.015 1 679 64 63 GLN HA H 4.183 0.050 1 680 64 63 GLN HB2 H 1.225 0.050 1 681 64 63 GLN HB3 H 0.612 0.050 1 682 64 63 GLN HG2 H 1.961 0.050 1 683 64 63 GLN HG3 H 1.961 0.050 1 684 64 63 GLN HE21 H 7.342 0.050 1 685 64 63 GLN HE22 H 6.811 0.050 1 686 64 63 GLN C C 175.31 0.080 1 687 64 63 GLN CA C 55.874 0.310 1 688 64 63 GLN CB C 30.590 0.310 1 689 64 63 GLN CG C 34.085 0.310 1 690 64 63 GLN N N 113.087 0.140 1 691 64 63 GLN NE2 N 111.919 0.140 1 692 65 64 HIS H H 7.498 0.015 1 693 65 64 HIS HA H 4.563 0.050 1 694 65 64 HIS HB2 H 2.317 0.050 1 695 65 64 HIS HB3 H 2.050 0.050 1 696 65 64 HIS HD2 H 6.176 0.050 1 697 65 64 HIS HE1 H 7.824 0.050 1 698 65 64 HIS C C 178.23 0.080 1 699 65 64 HIS CA C 54.816 0.310 1 700 65 64 HIS CB C 30.195 0.310 1 701 65 64 HIS CD2 C 125.512 0.310 1 702 65 64 HIS CE1 C 138.739 0.310 1 703 65 64 HIS N N 122.560 0.140 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 60,61 68,69 476,477 484,485 stop_ save_