data_15150 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Binding Property of the Domain-swapped Dimer of ZO2PDZ2 ; _BMRB_accession_number 15150 _BMRB_flat_file_name bmr15150.str _Entry_type original _Submission_date 2007-02-26 _Accession_date 2007-02-26 _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 Wu J. W. . 2 Yang Y. S. . 3 Zhang J. H. . 4 Ji P. . . 5 Wu J. H. . 6 Shi Y. Y. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 343 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-02 update BMRB 'complete entry citation' 2007-10-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Domain-swapped dimerization of the second PDZ domain of ZO2 may provide a structural basis for the polymerization of claudins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17897942 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu J. W. . 2 Yang Y. S. . 3 Zhang J. H. . 4 Ji P. . . 5 Du W. . . 6 Jiang P. . . 7 Xie D. . . 8 Huang H. . . 9 Wu M. . . 10 Zhang G. . . 11 Wu J. H. . 12 Shi Y. Y. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35988 _Page_last 35999 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ZO2PDZ2 homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $ZO2PDZ2 'subunit 2' $ZO2PDZ2 stop_ _System_molecular_weight 20163.34 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'subunit 1' 1 'subunit 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ZO2PDZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZO2PDZ2 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'tight junction associated protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MIGVLLMKSRANEEYGLRLG SQIFVKEMTRTGLATKDGNL HEGDIILKINGTVTENMSLT DARKLIEKSRGKLQLVVLRD SLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 GLY 4 VAL 5 LEU 6 LEU 7 MET 8 LYS 9 SER 10 ARG 11 ALA 12 ASN 13 GLU 14 GLU 15 TYR 16 GLY 17 LEU 18 ARG 19 LEU 20 GLY 21 SER 22 GLN 23 ILE 24 PHE 25 VAL 26 LYS 27 GLU 28 MET 29 THR 30 ARG 31 THR 32 GLY 33 LEU 34 ALA 35 THR 36 LYS 37 ASP 38 GLY 39 ASN 40 LEU 41 HIS 42 GLU 43 GLY 44 ASP 45 ILE 46 ILE 47 LEU 48 LYS 49 ILE 50 ASN 51 GLY 52 THR 53 VAL 54 THR 55 GLU 56 ASN 57 MET 58 SER 59 LEU 60 THR 61 ASP 62 ALA 63 ARG 64 LYS 65 LEU 66 ILE 67 GLU 68 LYS 69 SER 70 ARG 71 GLY 72 LYS 73 LEU 74 GLN 75 LEU 76 VAL 77 VAL 78 LEU 79 ARG 80 ASP 81 SER 82 LEU 83 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2OSG "Solution Structure And Binding Property Of The Domain- Swapped Dimer Of Zo2pdz2" 100.00 83 100.00 100.00 9.44e-50 PDB 3E17 "Crystal Structure Of The Second Pdz Domain From Human Zona Occludens-2" 96.39 88 100.00 100.00 5.98e-48 DBJ BAG11079 "tight junction protein ZO-2 [synthetic construct]" 96.39 1190 100.00 100.00 1.09e-42 DBJ BAH11949 "unnamed protein product [Homo sapiens]" 96.39 1020 100.00 100.00 4.16e-42 DBJ BAH11954 "unnamed protein product [Homo sapiens]" 96.39 1221 100.00 100.00 1.20e-42 DBJ BAH13722 "unnamed protein product [Homo sapiens]" 96.39 1157 100.00 100.00 3.51e-42 DBJ BAH14190 "unnamed protein product [Homo sapiens]" 96.39 1108 100.00 100.00 1.43e-42 EMBL CAL37567 "hypothetical protein [synthetic construct]" 96.39 1190 100.00 100.00 1.15e-42 EMBL CAL37590 "hypothetical protein [synthetic construct]" 96.39 1190 100.00 100.00 1.15e-42 EMBL CAL37681 "hypothetical protein [synthetic construct]" 96.39 1190 100.00 100.00 1.15e-42 EMBL CAL37845 "hypothetical protein [synthetic construct]" 96.39 1190 100.00 100.00 1.15e-42 GB AAA61300 "X104 [Homo sapiens]" 96.39 1116 100.00 100.00 1.74e-42 GB AAC02527 "tight junction protein ZO-2 isoform C [Homo sapiens]" 96.39 1167 100.00 100.00 1.51e-42 GB AAD20387 "tight junction protein ZO-2 isoform A [Homo sapiens]" 96.39 1190 100.00 100.00 1.15e-42 GB AAD56218 "tight junction protein ZO-2 isoform A [Homo sapiens]" 96.39 1043 100.00 100.00 3.04e-42 GB AAD56219 "tight junction protein ZO-2 isoform C [Homo sapiens]" 96.39 1020 100.00 100.00 4.16e-42 REF NP_001095952 "tight junction protein ZO-2 [Bos taurus]" 96.39 821 97.50 100.00 3.33e-42 REF NP_001163885 "tight junction protein ZO-2 isoform 5 [Homo sapiens]" 96.39 1020 100.00 100.00 4.00e-42 REF NP_001163886 "tight junction protein ZO-2 isoform 4 [Homo sapiens]" 96.39 1157 100.00 100.00 3.41e-42 REF NP_001163887 "tight junction protein ZO-2 isoform 3 [Homo sapiens]" 96.39 1221 100.00 100.00 1.20e-42 REF NP_001164101 "tight junction protein ZO-2 isoform 6 [Homo sapiens]" 96.39 993 100.00 100.00 5.40e-42 SP Q9UDY2 "RecName: Full=Tight junction protein ZO-2; AltName: Full=Tight junction protein 2; AltName: Full=Zona occludens protein 2; AltN" 96.39 1190 100.00 100.00 1.15e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $ZO2PDZ2 Human 9606 Eukaryota Metazoa Homo sapiens brain 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 $ZO2PDZ2 'recombinant technology' Eubacteria Escherichia coli BL21(DE3) 'pET22b (+)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8mM ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZO2PDZ2 0.8 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8mM 15N-labeled ZO2PDZ2 domain, 20mM phosphate buffer(pH 6.5), 50mM NaCl, 1mM EDTA, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZO2PDZ2 0.8 mM '[U-100% 15N]' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.8mM 15N, 13C-labeled ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZO2PDZ2 0.8 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.8mM 15N, 13C-labeled ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ZO2PDZ2 0.8 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.4mM ZO2PDZ2 domain,0.4mM 15N, 13C-labeled ZO2PDZ2 domain, 20mM phosphate buffer (pH 6.5), 50mM NaCl, 1mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZO2PDZ2 0.4 mM '[U-100% 13C; U-100% 15N]' $ZO2PDZ2 0.4 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'A.T. Brunger' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address 'F. Delaglio and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k.2 loop_ _Vendor _Address _Electronic_address Koradi . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Talos _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address Cornilescu . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address 'T.D.Goddard and D.G.Kneller' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_4 save_ save_3D_13C_F1-filtered,F3-edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C F1-filtered,F3-edited NOESY' _Sample_label $sample_5 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_3 save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 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' 70 . mM pH 6.5 . pH pressure 1 . atm temperature 310 . 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 water C 13 protons ppm 4.661 internal indirect . . . 0.251449530 water H 1 protons ppm 4.661 internal direct . . . 1.0 water N 15 protons ppm 4.661 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Sparky stop_ loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCO' '3D HCACO' '3D HCCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 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 1 1 MET HA H 4.187 0.01 1 2 1 1 MET HB2 H 1.981 0.01 1 3 1 1 MET HB3 H 1.981 0.01 1 4 1 1 MET HG2 H 2.503 0.01 1 5 1 1 MET HG3 H 2.466 0.01 1 6 1 1 MET C C 174.384 0.1 1 7 1 1 MET CA C 55.944 0.1 1 8 1 1 MET CB C 34.079 0.1 1 9 1 1 MET CG C 31.584 0.1 1 10 2 2 ILE H H 8.63 0.01 1 11 2 2 ILE HA H 4.432 0.01 1 12 2 2 ILE HB H 1.686 0.01 1 13 2 2 ILE HG12 H 1.383 0.01 1 14 2 2 ILE HG13 H 0.976 0.01 1 15 2 2 ILE HG2 H 0.741 0.01 1 16 2 2 ILE HD1 H 0.714 0.01 1 17 2 2 ILE C C 174.431 0.1 1 18 2 2 ILE CA C 60.519 0.1 1 19 2 2 ILE CB C 41.035 0.1 1 20 2 2 ILE CG1 C 27.207 0.1 1 21 2 2 ILE CG2 C 17.449 0.1 1 22 2 2 ILE CD1 C 13.538 0.1 1 23 2 2 ILE N N 121.005 0.1 1 24 3 3 GLY H H 8.518 0.01 1 25 3 3 GLY HA2 H 4.976 0.01 1 26 3 3 GLY HA3 H 3.536 0.01 1 27 3 3 GLY C C 173.08 0.1 1 28 3 3 GLY CA C 44.486 0.1 1 29 3 3 GLY N N 113.256 0.1 1 30 4 4 VAL H H 8.683 0.01 1 31 4 4 VAL HA H 4.234 0.01 1 32 4 4 VAL HB H 1.694 0.01 1 33 4 4 VAL HG1 H 0.829 0.01 1 34 4 4 VAL HG2 H 0.745 0.01 1 35 4 4 VAL C C 173.079 0.1 1 36 4 4 VAL CA C 61.596 0.1 1 37 4 4 VAL CB C 35.801 0.1 1 38 4 4 VAL CG1 C 21.331 0.1 1 39 4 4 VAL CG2 C 21.331 0.1 1 40 4 4 VAL N N 124.305 0.1 1 41 5 5 LEU H H 8.638 0.01 1 42 5 5 LEU HA H 5.119 0.01 1 43 5 5 LEU HB2 H 1.783 0.01 1 44 5 5 LEU HB3 H 1.367 0.01 1 45 5 5 LEU HG H 1.306 0.01 1 46 5 5 LEU HD1 H 0.885 0.01 1 47 5 5 LEU HD2 H 0.787 0.01 1 48 5 5 LEU C C 174.951 0.1 1 49 5 5 LEU CA C 53.639 0.1 1 50 5 5 LEU CB C 43.819 0.1 1 51 5 5 LEU CG C 27.949 0.1 1 52 5 5 LEU CD1 C 25.692 0.1 1 53 5 5 LEU CD2 C 23.76 0.1 1 54 5 5 LEU N N 130.288 0.1 1 55 6 6 LEU H H 9.022 0.01 1 56 6 6 LEU HA H 4.837 0.01 1 57 6 6 LEU HB2 H 1.951 0.01 1 58 6 6 LEU HB3 H 1.278 0.01 1 59 6 6 LEU HG H 1.577 0.01 1 60 6 6 LEU HD1 H 0.798 0.01 1 61 6 6 LEU HD2 H 0.749 0.01 1 62 6 6 LEU C C 174.891 0.1 1 63 6 6 LEU CA C 52.93 0.1 1 64 6 6 LEU CB C 43.404 0.1 1 65 6 6 LEU CG C 25.761 0.1 1 66 6 6 LEU CD1 C 23.613 0.1 1 67 6 6 LEU N N 125.918 0.1 1 68 7 7 MET H H 8.743 0.01 1 69 7 7 MET HA H 5.202 0.01 1 70 7 7 MET HB2 H 2.031 0.01 1 71 7 7 MET HB3 H 1.847 0.01 1 72 7 7 MET HG2 H 2.433 0.01 1 73 7 7 MET HG3 H 2.433 0.01 1 74 7 7 MET C C 175.222 0.1 1 75 7 7 MET CA C 53.947 0.1 1 76 7 7 MET CB C 35.602 0.1 1 77 7 7 MET CG C 31.916 0.1 1 78 7 7 MET N N 122.193 0.1 1 79 8 8 LYS H H 8.481 0.01 1 80 8 8 LYS HA H 4.311 0.01 1 81 8 8 LYS HB2 H 1.848 0.01 1 82 8 8 LYS HB3 H 1.558 0.01 1 83 8 8 LYS HG2 H 1.184 0.01 1 84 8 8 LYS HG3 H 1.184 0.01 1 85 8 8 LYS C C 176.887 0.1 1 86 8 8 LYS CA C 56.816 0.1 1 87 8 8 LYS CB C 33.579 0.1 1 88 8 8 LYS N N 123.912 0.1 1 89 9 9 SER H H 9.638 0.01 1 90 9 9 SER HA H 4.572 0.01 1 91 9 9 SER HB2 H 4.022 0.01 1 92 9 9 SER HB3 H 3.906 0.01 1 93 9 9 SER C C 174.346 0.1 1 94 9 9 SER CA C 59.012 0.1 1 95 9 9 SER CB C 64.911 0.1 1 96 9 9 SER N N 120.657 0.1 1 97 10 10 ARG H H 7.947 0.01 1 98 10 10 ARG HA H 4.525 0.01 1 99 10 10 ARG HB2 H 1.962 0.01 1 100 10 10 ARG HB3 H 1.686 0.01 1 101 10 10 ARG HG2 H 1.607 0.01 1 102 10 10 ARG HG3 H 1.607 0.01 1 103 10 10 ARG HD2 H 3.197 0.01 1 104 10 10 ARG HD3 H 3.197 0.01 1 105 10 10 ARG C C 176.532 0.1 1 106 10 10 ARG CA C 55.483 0.1 1 107 10 10 ARG CB C 32.494 0.1 1 108 10 10 ARG CD C 43.423 0.1 1 109 10 10 ARG N N 119.865 0.1 1 110 11 11 ALA H H 8.889 0.01 1 111 11 11 ALA HA H 4.05 0.01 1 112 11 11 ALA HB H 1.368 0.01 1 113 11 11 ALA C C 177.877 0.1 1 114 11 11 ALA CA C 54.25 0.1 1 115 11 11 ALA CB C 18.73 0.1 1 116 11 11 ALA N N 124.681 0.1 1 117 12 12 ASN H H 8.034 0.01 1 118 12 12 ASN HA H 4.529 0.01 1 119 12 12 ASN HB2 H 2.902 0.01 1 120 12 12 ASN HB3 H 2.817 0.01 1 121 12 12 ASN HD21 H 7.476 0.01 1 122 12 12 ASN HD22 H 6.759 0.01 1 123 12 12 ASN C C 175.344 0.1 1 124 12 12 ASN CA C 53.173 0.1 1 125 12 12 ASN CB C 37.3 0.1 1 126 12 12 ASN N N 112.349 0.1 1 127 12 12 ASN ND2 N 111.118 0.1 1 128 13 13 GLU H H 7.684 0.01 1 129 13 13 GLU HA H 4.183 0.01 1 130 13 13 GLU HB2 H 1.989 0.01 1 131 13 13 GLU HB3 H 1.853 0.01 1 132 13 13 GLU HG2 H 2.231 0.01 1 133 13 13 GLU HG3 H 2.231 0.01 1 134 13 13 GLU C C 175.108 0.1 1 135 13 13 GLU CA C 56.677 0.1 1 136 13 13 GLU CB C 31.18 0.1 1 137 13 13 GLU CG C 37.348 0.1 1 138 13 13 GLU N N 120.408 0.1 1 139 14 14 GLU H H 8.315 0.01 1 140 14 14 GLU HA H 4.485 0.01 1 141 14 14 GLU HB2 H 2.191 0.01 1 142 14 14 GLU HB3 H 1.807 0.01 1 143 14 14 GLU C C 174.081 0.1 1 144 14 14 GLU CA C 53.951 0.1 1 145 14 14 GLU CB C 31.632 0.1 1 146 14 14 GLU N N 119.187 0.1 1 147 15 15 TYR H H 8.907 0.01 1 148 15 15 TYR HA H 4.29 0.01 1 149 15 15 TYR HB2 H 3.095 0.01 1 150 15 15 TYR HB3 H 2.838 0.01 1 151 15 15 TYR HD1 H 6.99 0.01 1 152 15 15 TYR HD2 H 6.99 0.01 1 153 15 15 TYR HE1 H 6.6 0.01 1 154 15 15 TYR HE2 H 6.6 0.01 1 155 15 15 TYR C C 177.31 0.1 1 156 15 15 TYR CA C 61.337 0.1 1 157 15 15 TYR CB C 37.472 0.1 1 158 15 15 TYR N N 124.13 0.1 1 159 16 16 GLY H H 8.562 0.01 1 160 16 16 GLY HA2 H 4.077 0.01 1 161 16 16 GLY HA3 H 3.862 0.01 1 162 16 16 GLY C C 174.401 0.1 1 163 16 16 GLY CA C 47.816 0.1 1 164 16 16 GLY N N 104.863 0.1 1 165 17 17 LEU H H 7.674 0.01 1 166 17 17 LEU HA H 4.782 0.01 1 167 17 17 LEU HB2 H 1.318 0.01 1 168 17 17 LEU HB3 H 1.318 0.01 1 169 17 17 LEU HG H 0.643 0.01 1 170 17 17 LEU HD1 H 0.619 0.01 1 171 17 17 LEU HD2 H 0.538 0.01 1 172 17 17 LEU C C 174.851 0.1 1 173 17 17 LEU CA C 53.736 0.1 1 174 17 17 LEU CB C 45.296 0.1 1 175 17 17 LEU CG C 26.739 0.1 1 176 17 17 LEU CD1 C 25.789 0.1 1 177 17 17 LEU CD2 C 25.789 0.1 1 178 17 17 LEU N N 119.134 0.1 1 179 18 18 ARG H H 8.717 0.01 1 180 18 18 ARG HA H 4.786 0.01 1 181 18 18 ARG HB2 H 1.788 0.01 1 182 18 18 ARG HB3 H 1.723 0.01 1 183 18 18 ARG HG2 H 1.614 0.01 1 184 18 18 ARG HG3 H 1.418 0.01 1 185 18 18 ARG HD2 H 3.08 0.01 1 186 18 18 ARG HD3 H 3.08 0.01 1 187 18 18 ARG C C 175.316 0.1 1 188 18 18 ARG CA C 54.746 0.1 1 189 18 18 ARG CB C 31.438 0.1 1 190 18 18 ARG CG C 27.134 0.1 1 191 18 18 ARG CD C 43.564 0.1 1 192 18 18 ARG N N 124.652 0.1 1 193 19 19 LEU H H 8.974 0.01 1 194 19 19 LEU HA H 4.785 0.01 1 195 19 19 LEU HB2 H 1.609 0.01 1 196 19 19 LEU HB3 H 1.276 0.01 1 197 19 19 LEU HG H 1.286 0.01 1 198 19 19 LEU HD1 H 0.7 0.01 1 199 19 19 LEU HD2 H 0.475 0.01 1 200 19 19 LEU C C 176.002 0.1 1 201 19 19 LEU CA C 53.51 0.1 1 202 19 19 LEU CB C 44.098 0.1 1 203 19 19 LEU CG C 26.608 0.1 1 204 19 19 LEU CD1 C 25.371 0.1 1 205 19 19 LEU CD2 C 22.661 0.1 1 206 19 19 LEU N N 125.679 0.1 1 207 20 20 GLY H H 8.255 0.01 1 208 20 20 GLY HA2 H 4.471 0.01 1 209 20 20 GLY HA3 H 3.024 0.01 1 210 20 20 GLY C C 171.772 0.1 1 211 20 20 GLY CA C 44.212 0.1 1 212 20 20 GLY N N 108.431 0.1 1 213 21 21 SER H H 8.591 0.01 1 214 21 21 SER HA H 6.052 0.01 1 215 21 21 SER HB2 H 4.015 0.01 1 216 21 21 SER HB3 H 3.578 0.01 1 217 21 21 SER C C 173.76 0.1 1 218 21 21 SER CA C 57.114 0.1 1 219 21 21 SER CB C 67.732 0.1 1 220 21 21 SER N N 112.698 0.1 1 221 22 22 GLN H H 9.385 0.01 1 222 22 22 GLN HA H 5.116 0.01 1 223 22 22 GLN HB2 H 2.112 0.01 1 224 22 22 GLN HB3 H 1.918 0.01 1 225 22 22 GLN HG2 H 2.343 0.01 1 226 22 22 GLN HG3 H 2.21 0.01 1 227 22 22 GLN HE21 H 6.782 0.01 1 228 22 22 GLN HE22 H 6.094 0.01 1 229 22 22 GLN C C 174.264 0.1 1 230 22 22 GLN CA C 53.707 0.1 1 231 22 22 GLN CB C 32.049 0.1 1 232 22 22 GLN CG C 32.543 0.1 1 233 22 22 GLN N N 120.509 0.1 1 234 22 22 GLN NE2 N 107.284 0.1 1 235 23 23 ILE H H 8.983 0.01 1 236 23 23 ILE HA H 5.075 0.01 1 237 23 23 ILE HB H 1.96 0.01 1 238 23 23 ILE HG12 H 1.807 0.01 1 239 23 23 ILE HG13 H 1.308 0.01 1 240 23 23 ILE HG2 H 0.919 0.01 1 241 23 23 ILE HD1 H 0.724 0.01 1 242 23 23 ILE C C 174.688 0.1 1 243 23 23 ILE CA C 57.516 0.1 1 244 23 23 ILE CB C 37.696 0.1 1 245 23 23 ILE CG1 C 27.695 0.1 1 246 23 23 ILE CG2 C 19.692 0.1 1 247 23 23 ILE CD1 C 10.118 0.1 1 248 23 23 ILE N N 123.185 0.1 1 249 24 24 PHE H H 8.766 0.01 1 250 24 24 PHE HA H 5.787 0.01 1 251 24 24 PHE HB2 H 2.825 0.01 1 252 24 24 PHE HB3 H 2.588 0.01 1 253 24 24 PHE HD1 H 6.788 0.01 1 254 24 24 PHE HD2 H 6.788 0.01 1 255 24 24 PHE HE1 H 7.162 0.01 1 256 24 24 PHE HE2 H 7.162 0.01 1 257 24 24 PHE HZ H 7.339 0.01 1 258 24 24 PHE C C 173.603 0.1 1 259 24 24 PHE CA C 54.43 0.1 1 260 24 24 PHE CB C 44.056 0.1 1 261 24 24 PHE N N 122.769 0.1 1 262 25 25 VAL H H 8.886 0.01 1 263 25 25 VAL HA H 3.629 0.01 1 264 25 25 VAL HB H 2.41 0.01 1 265 25 25 VAL HG1 H 0.923 0.01 1 266 25 25 VAL HG2 H 0.712 0.01 1 267 25 25 VAL C C 174.141 0.1 1 268 25 25 VAL CA C 63.292 0.1 1 269 25 25 VAL CB C 31.494 0.1 1 270 25 25 VAL CG1 C 21.992 0.1 1 271 25 25 VAL CG2 C 21.992 0.1 1 272 25 25 VAL N N 119.076 0.1 1 273 26 26 LYS H H 8.503 0.01 1 274 26 26 LYS HA H 4.35 0.01 1 275 26 26 LYS HB2 H 1.398 0.01 1 276 26 26 LYS HB3 H 1.014 0.01 1 277 26 26 LYS HG2 H 1.381 0.01 1 278 26 26 LYS HG3 H 1.294 0.01 1 279 26 26 LYS HD2 H 1.66 0.01 1 280 26 26 LYS HD3 H 1.66 0.01 1 281 26 26 LYS C C 175.498 0.1 1 282 26 26 LYS CA C 57.208 0.1 1 283 26 26 LYS CB C 33.268 0.1 1 284 26 26 LYS CG C 24.863 0.1 1 285 26 26 LYS CD C 28.92 0.1 1 286 26 26 LYS CE C 42.389 0.1 1 287 26 26 LYS N N 133.194 0.1 1 288 27 27 GLU H H 7.78 0.01 1 289 27 27 GLU HA H 4.617 0.01 1 290 27 27 GLU HB2 H 1.864 0.01 1 291 27 27 GLU HB3 H 1.864 0.01 1 292 27 27 GLU HG2 H 2.184 0.01 1 293 27 27 GLU HG3 H 1.975 0.01 1 294 27 27 GLU C C 173.739 0.1 1 295 27 27 GLU CA C 55.123 0.1 1 296 27 27 GLU CB C 34.489 0.1 1 297 27 27 GLU CG C 36.382 0.1 1 298 27 27 GLU N N 114.814 0.1 1 299 28 28 MET H H 9.102 0.01 1 300 28 28 MET HA H 5.246 0.01 1 301 28 28 MET HB2 H 2.147 0.01 1 302 28 28 MET HB3 H 1.797 0.01 1 303 28 28 MET HG2 H 2.176 0.01 1 304 28 28 MET HG3 H 2.068 0.01 1 305 28 28 MET HE H 1.886 0.01 1 306 28 28 MET C C 176.271 0.1 1 307 28 28 MET CA C 54.002 0.1 1 308 28 28 MET CB C 36.08 0.1 1 309 28 28 MET CG C 31.828 0.1 1 310 28 28 MET N N 123.453 0.1 1 311 29 29 THR H H 8.421 0.01 1 312 29 29 THR HA H 4.432 0.01 1 313 29 29 THR HG2 H 1.144 0.01 1 314 29 29 THR C C 177.932 0.1 1 315 29 29 THR CA C 61.155 0.1 1 316 29 29 THR CB C 69.331 0.1 1 317 29 29 THR N N 114.001 0.1 1 318 30 30 ARG HA H 4.182 0.01 1 319 30 30 ARG HB2 H 1.963 0.01 1 320 30 30 ARG HB3 H 1.963 0.01 1 321 30 30 ARG HG2 H 1.806 0.01 1 322 30 30 ARG HG3 H 1.751 0.01 1 323 30 30 ARG HD2 H 3.267 0.01 1 324 30 30 ARG HD3 H 3.267 0.01 1 325 30 30 ARG C C 177.451 0.1 1 326 30 30 ARG CA C 59.104 0.1 1 327 30 30 ARG CB C 30.349 0.1 1 328 30 30 ARG CD C 43.043 0.1 1 329 31 31 THR H H 7.444 0.01 1 330 31 31 THR HA H 4.406 0.01 1 331 31 31 THR HB H 4.524 0.01 1 332 31 31 THR HG2 H 1.177 0.01 1 333 31 31 THR C C 175.088 0.1 1 334 31 31 THR CA C 60.999 0.1 1 335 31 31 THR CB C 69.203 0.1 1 336 31 31 THR CG2 C 21.694 0.1 1 337 31 31 THR N N 103.044 0.1 1 338 32 32 GLY H H 7.169 0.01 1 339 32 32 GLY HA2 H 4.194 0.01 1 340 32 32 GLY HA3 H 3.721 0.01 1 341 32 32 GLY C C 173.69 0.1 1 342 32 32 GLY CA C 45.157 0.1 1 343 32 32 GLY N N 108.826 0.1 1 344 33 33 LEU H H 8.478 0.01 1 345 33 33 LEU HA H 4.069 0.01 1 346 33 33 LEU HB2 H 1.774 0.01 1 347 33 33 LEU HB3 H 1.641 0.01 1 348 33 33 LEU HD1 H 0.926 0.01 1 349 33 33 LEU HD2 H 0.726 0.01 1 350 33 33 LEU C C 179.281 0.1 1 351 33 33 LEU CA C 57.253 0.1 1 352 33 33 LEU CB C 43.788 0.1 1 353 33 33 LEU CD1 C 25.993 0.1 1 354 33 33 LEU CD2 C 23.267 0.1 1 355 33 33 LEU N N 117.278 0.1 1 356 34 34 ALA H H 8.662 0.01 1 357 34 34 ALA HA H 4.094 0.01 1 358 34 34 ALA HB H 1.372 0.01 1 359 34 34 ALA C C 180.377 0.1 1 360 34 34 ALA CA C 55.724 0.1 1 361 34 34 ALA CB C 18.064 0.1 1 362 34 34 ALA N N 121.214 0.1 1 363 35 35 THR H H 8.615 0.01 1 364 35 35 THR HA H 3.923 0.01 1 365 35 35 THR HB H 4.086 0.01 1 366 35 35 THR HG2 H 1.233 0.01 1 367 35 35 THR C C 175.775 0.1 1 368 35 35 THR CA C 65.683 0.1 1 369 35 35 THR CB C 68.61 0.1 1 370 35 35 THR CG2 C 22.717 0.1 1 371 35 35 THR N N 118.689 0.1 1 372 36 36 LYS H H 7.501 0.01 1 373 36 36 LYS HA H 3.932 0.01 1 374 36 36 LYS HB2 H 1.894 0.01 1 375 36 36 LYS HB3 H 1.836 0.01 1 376 36 36 LYS HG2 H 1.54 0.01 1 377 36 36 LYS HG3 H 1.429 0.01 1 378 36 36 LYS HD2 H 1.647 0.01 1 379 36 36 LYS HD3 H 1.565 0.01 1 380 36 36 LYS HE2 H 2.961 0.01 1 381 36 36 LYS HE3 H 2.961 0.01 1 382 36 36 LYS C C 177.863 0.1 1 383 36 36 LYS CA C 59.208 0.1 1 384 36 36 LYS CB C 32.496 0.1 1 385 36 36 LYS CG C 25.089 0.1 1 386 36 36 LYS CD C 29.187 0.1 1 387 36 36 LYS CE C 42.086 0.1 1 388 36 36 LYS N N 121.236 0.1 1 389 37 37 ASP H H 8.001 0.01 1 390 37 37 ASP HA H 4.369 0.01 1 391 37 37 ASP HB2 H 2.737 0.01 1 392 37 37 ASP HB3 H 2.603 0.01 1 393 37 37 ASP C C 177.403 0.1 1 394 37 37 ASP CA C 57.297 0.1 1 395 37 37 ASP CB C 43.684 0.1 1 396 37 37 ASP N N 118.079 0.1 1 397 38 38 GLY H H 7.392 0.01 1 398 38 38 GLY HA2 H 4.094 0.01 1 399 38 38 GLY HA3 H 3.903 0.01 1 400 38 38 GLY C C 174.637 0.1 1 401 38 38 GLY CA C 46.348 0.1 1 402 38 38 GLY N N 103.293 0.1 1 403 39 39 ASN H H 8.327 0.01 1 404 39 39 ASN HA H 4.662 0.01 1 405 39 39 ASN HB2 H 2.83 0.01 1 406 39 39 ASN HB3 H 2.393 0.01 1 407 39 39 ASN HD21 H 8.468 0.01 1 408 39 39 ASN HD22 H 6.913 0.01 1 409 39 39 ASN C C 175.176 0.1 1 410 39 39 ASN CA C 55.567 0.1 1 411 39 39 ASN CB C 40.654 0.1 1 412 39 39 ASN N N 117.417 0.1 1 413 39 39 ASN ND2 N 118.152 0.1 1 414 40 40 LEU H H 8.592 0.01 1 415 40 40 LEU HA H 4.173 0.01 1 416 40 40 LEU HB2 H 1.57 0.01 1 417 40 40 LEU HB3 H 1.357 0.01 1 418 40 40 LEU HG H 1.703 0.01 1 419 40 40 LEU HD1 H 0.851 0.01 1 420 40 40 LEU HD2 H 0.758 0.01 1 421 40 40 LEU C C 175.269 0.1 1 422 40 40 LEU CA C 54.45 0.1 1 423 40 40 LEU CB C 44.678 0.1 1 424 40 40 LEU CG C 26.799 0.1 1 425 40 40 LEU CD1 C 25.756 0.1 1 426 40 40 LEU CD2 C 25.756 0.1 1 427 40 40 LEU N N 120.445 0.1 1 428 41 41 HIS H H 8.995 0.01 1 429 41 41 HIS HA H 4.845 0.01 1 430 41 41 HIS HB2 H 3.121 0.01 1 431 41 41 HIS HB3 H 3.075 0.01 1 432 41 41 HIS HD2 H 7.034 0.01 1 433 41 41 HIS C C 174.699 0.1 1 434 41 41 HIS CA C 52.971 0.1 1 435 41 41 HIS CB C 31.95 0.1 1 436 41 41 HIS N N 119.809 0.1 1 437 42 42 GLU H H 8.987 0.01 1 438 42 42 GLU HA H 3.701 0.01 1 439 42 42 GLU HB2 H 1.919 0.01 1 440 42 42 GLU HB3 H 1.919 0.01 1 441 42 42 GLU HG2 H 2.111 0.01 1 442 42 42 GLU HG3 H 2.299 0.01 1 443 42 42 GLU C C 177.495 0.1 1 444 42 42 GLU CA C 59.129 0.1 1 445 42 42 GLU CB C 28.654 0.1 1 446 42 42 GLU CG C 37.746 0.1 1 447 42 42 GLU N N 121.937 0.1 1 448 43 43 GLY H H 9.696 0.01 1 449 43 43 GLY HA2 H 4.467 0.01 1 450 43 43 GLY HA3 H 3.52 0.01 1 451 43 43 GLY C C 174.049 0.1 1 452 43 43 GLY CA C 45.034 0.1 1 453 43 43 GLY N N 113.693 0.1 1 454 44 44 ASP H H 7.911 0.01 1 455 44 44 ASP HA H 4.56 0.01 1 456 44 44 ASP HB2 H 2.725 0.01 1 457 44 44 ASP HB3 H 2.332 0.01 1 458 44 44 ASP C C 175.853 0.1 1 459 44 44 ASP CA C 55.865 0.1 1 460 44 44 ASP CB C 41.097 0.1 1 461 44 44 ASP N N 121.36 0.1 1 462 45 45 ILE H H 8.628 0.01 1 463 45 45 ILE HA H 4.346 0.01 1 464 45 45 ILE HB H 1.872 0.01 1 465 45 45 ILE HG12 H 1.587 0.01 1 466 45 45 ILE HG13 H 1.125 0.01 1 467 45 45 ILE HG2 H 0.78 0.01 1 468 45 45 ILE HD1 H 0.72 0.01 1 469 45 45 ILE C C 176.138 0.1 1 470 45 45 ILE CA C 60.454 0.1 1 471 45 45 ILE CB C 38.522 0.1 1 472 45 45 ILE CG1 C 28.228 0.1 1 473 45 45 ILE CG2 C 17.592 0.1 1 474 45 45 ILE CD1 C 12.382 0.1 1 475 45 45 ILE N N 122.47 0.1 1 476 46 46 ILE H H 8.697 0.01 1 477 46 46 ILE HA H 4.192 0.01 1 478 46 46 ILE HB H 1.596 0.01 1 479 46 46 ILE HG12 H 1.433 0.01 1 480 46 46 ILE HG13 H 0.939 0.01 1 481 46 46 ILE HG2 H 0.764 0.01 1 482 46 46 ILE HD1 H 0.609 0.01 1 483 46 46 ILE C C 174.827 0.1 1 484 46 46 ILE CA C 60.139 0.1 1 485 46 46 ILE CB C 38.06 0.1 1 486 46 46 ILE CG1 C 27.548 0.1 1 487 46 46 ILE CG2 C 19.331 0.1 1 488 46 46 ILE CD1 C 13.377 0.1 1 489 46 46 ILE N N 127.296 0.1 1 490 47 47 LEU H H 9.173 0.01 1 491 47 47 LEU HA H 4.436 0.01 1 492 47 47 LEU HB2 H 1.529 0.01 1 493 47 47 LEU HB3 H 1.43 0.01 1 494 47 47 LEU HG H 0.827 0.01 1 495 47 47 LEU HD1 H 0.641 0.01 1 496 47 47 LEU HD2 H 0.479 0.01 1 497 47 47 LEU C C 178.432 0.1 1 498 47 47 LEU CA C 55.793 0.1 1 499 47 47 LEU CB C 44.093 0.1 1 500 47 47 LEU CG C 27.048 0.1 1 501 47 47 LEU CD1 C 25.472 0.1 1 502 47 47 LEU CD2 C 23.141 0.1 1 503 47 47 LEU N N 127.246 0.1 1 504 48 48 LYS H H 7.458 0.01 1 505 48 48 LYS HA H 5.233 0.01 1 506 48 48 LYS HB2 H 1.54 0.01 1 507 48 48 LYS HB3 H 1.398 0.01 1 508 48 48 LYS HG2 H 1.234 0.01 1 509 48 48 LYS HG3 H 1.16 0.01 1 510 48 48 LYS HD2 H 1.457 0.01 1 511 48 48 LYS HD3 H 1.457 0.01 1 512 48 48 LYS HE2 H 2.822 0.01 1 513 48 48 LYS HE3 H 2.822 0.01 1 514 48 48 LYS C C 175.107 0.1 1 515 48 48 LYS CA C 55.466 0.1 1 516 48 48 LYS CB C 39.165 0.1 1 517 48 48 LYS CG C 26.029 0.1 1 518 48 48 LYS CD C 30.297 0.1 1 519 48 48 LYS CE C 42.316 0.1 1 520 48 48 LYS N N 115.452 0.1 1 521 49 49 ILE H H 8.293 0.01 1 522 49 49 ILE HA H 4.27 0.01 1 523 49 49 ILE HB H 1.49 0.01 1 524 49 49 ILE HG12 H 0.683 0.01 1 525 49 49 ILE HG13 H 0.683 0.01 1 526 49 49 ILE HG2 H 0.622 0.01 1 527 49 49 ILE HD1 H 0.736 0.01 1 528 49 49 ILE C C 175.015 0.1 1 529 49 49 ILE CA C 60.869 0.1 1 530 49 49 ILE CB C 40.172 0.1 1 531 49 49 ILE CG1 C 27.309 0.1 1 532 49 49 ILE CG2 C 17.856 0.1 1 533 49 49 ILE CD1 C 13.509 0.1 1 534 49 49 ILE N N 119.222 0.1 1 535 50 50 ASN H H 9.691 0.01 1 536 50 50 ASN HA H 4.506 0.01 1 537 50 50 ASN HB2 H 3.135 0.01 1 538 50 50 ASN HB3 H 2.844 0.01 1 539 50 50 ASN HD21 H 7.939 0.01 1 540 50 50 ASN HD22 H 7.211 0.01 1 541 50 50 ASN C C 175.63 0.1 1 542 50 50 ASN CA C 54.244 0.1 1 543 50 50 ASN CB C 36.775 0.1 1 544 50 50 ASN N N 127.166 0.1 1 545 50 50 ASN ND2 N 112.558 0.1 1 546 51 51 GLY H H 9.053 0.01 1 547 51 51 GLY HA2 H 4.27 0.01 1 548 51 51 GLY HA3 H 3.475 0.01 1 549 51 51 GLY C C 173.923 0.1 1 550 51 51 GLY CA C 45.488 0.1 1 551 51 51 GLY N N 103.904 0.1 1 552 52 52 THR H H 8.171 0.01 1 553 52 52 THR HA H 4.397 0.01 1 554 52 52 THR HB H 4.153 0.01 1 555 52 52 THR HG2 H 1.195 0.01 1 556 52 52 THR C C 173.873 0.1 1 557 52 52 THR CA C 62.723 0.1 1 558 52 52 THR CB C 69.516 0.1 1 559 52 52 THR CG2 C 22.29 0.1 1 560 52 52 THR N N 120.171 0.1 1 561 53 53 VAL H H 8.631 0.01 1 562 53 53 VAL HA H 4.353 0.01 1 563 53 53 VAL HB H 2.235 0.01 1 564 53 53 VAL HG1 H 1.238 0.01 1 565 53 53 VAL HG2 H 1.154 0.01 1 566 53 53 VAL C C 177.056 0.1 1 567 53 53 VAL CA C 63.528 0.1 1 568 53 53 VAL CB C 32.566 0.1 1 569 53 53 VAL CG1 C 21.946 0.1 1 570 53 53 VAL CG2 C 21.946 0.1 1 571 53 53 VAL N N 127.512 0.1 1 572 54 54 THR H H 7.888 0.01 1 573 54 54 THR HA H 4.392 0.01 1 574 54 54 THR HB H 4.468 0.01 1 575 54 54 THR HG2 H 1.042 0.01 1 576 54 54 THR C C 175.883 0.1 1 577 54 54 THR CA C 61.708 0.1 1 578 54 54 THR CB C 68.721 0.1 1 579 54 54 THR CG2 C 21.875 0.1 1 580 54 54 THR N N 113.476 0.1 1 581 55 55 GLU H H 7.465 0.01 1 582 55 55 GLU HA H 4.429 0.01 1 583 55 55 GLU HB2 H 2.268 0.01 1 584 55 55 GLU HB3 H 1.907 0.01 1 585 55 55 GLU HG2 H 2.519 0.01 1 586 55 55 GLU HG3 H 2.299 0.01 1 587 55 55 GLU C C 177.183 0.1 1 588 55 55 GLU CA C 59.052 0.1 1 589 55 55 GLU CB C 29.668 0.1 1 590 55 55 GLU CG C 36.314 0.1 1 591 55 55 GLU N N 126.591 0.1 1 592 56 56 ASN H H 9.12 0.01 1 593 56 56 ASN HA H 4.764 0.01 1 594 56 56 ASN HB2 H 3.318 0.01 1 595 56 56 ASN HB3 H 3.04 0.01 1 596 56 56 ASN HD21 H 7.471 0.01 1 597 56 56 ASN HD22 H 6.837 0.01 1 598 56 56 ASN C C 173.65 0.1 1 599 56 56 ASN CA C 54.881 0.1 1 600 56 56 ASN CB C 36.361 0.1 1 601 56 56 ASN N N 121.447 0.1 1 602 56 56 ASN ND2 N 110.659 0.1 1 603 57 57 MET H H 8.029 0.01 1 604 57 57 MET HA H 4.393 0.01 1 605 57 57 MET HB2 H 2.032 0.01 1 606 57 57 MET HB3 H 2.032 0.01 1 607 57 57 MET HG2 H 2.923 0.01 1 608 57 57 MET HG3 H 2.539 0.01 1 609 57 57 MET C C 175.922 0.1 1 610 57 57 MET CA C 55.823 0.1 1 611 57 57 MET CB C 35.547 0.1 1 612 57 57 MET CG C 32.542 0.1 1 613 57 57 MET N N 122.694 0.1 1 614 58 58 SER H H 9.281 0.01 1 615 58 58 SER HA H 4.42 0.01 1 616 58 58 SER HB2 H 4.296 0.01 1 617 58 58 SER HB3 H 4.102 0.01 1 618 58 58 SER C C 175.269 0.1 1 619 58 58 SER CA C 57.925 0.1 1 620 58 58 SER CB C 64.525 0.1 1 621 58 58 SER N N 122.017 0.1 1 622 59 59 LEU H H 8.83 0.01 1 623 59 59 LEU HA H 3.938 0.01 1 624 59 59 LEU HB2 H 1.709 0.01 1 625 59 59 LEU HB3 H 1.45 0.01 1 626 59 59 LEU HG H 1.425 0.01 1 627 59 59 LEU HD1 H 0.817 0.01 1 628 59 59 LEU HD2 H 0.757 0.01 1 629 59 59 LEU C C 178.62 0.1 1 630 59 59 LEU CA C 58.541 0.1 1 631 59 59 LEU CB C 42.005 0.1 1 632 59 59 LEU CG C 27.07 0.1 1 633 59 59 LEU CD1 C 24.974 0.1 1 634 59 59 LEU CD2 C 24.007 0.1 1 635 59 59 LEU N N 123.627 0.1 1 636 60 60 THR H H 7.966 0.01 1 637 60 60 THR HA H 3.841 0.01 1 638 60 60 THR HB H 4.048 0.01 1 639 60 60 THR HG2 H 1.245 0.01 1 640 60 60 THR C C 176.412 0.1 1 641 60 60 THR CA C 66.261 0.1 1 642 60 60 THR CB C 68.679 0.1 1 643 60 60 THR CG2 C 22.204 0.1 1 644 60 60 THR N N 112.073 0.1 1 645 61 61 ASP H H 7.553 0.01 1 646 61 61 ASP HA H 4.445 0.01 1 647 61 61 ASP HB2 H 2.825 0.01 1 648 61 61 ASP HB3 H 2.646 0.01 1 649 61 61 ASP C C 178.631 0.1 1 650 61 61 ASP CA C 57.589 0.1 1 651 61 61 ASP CB C 39.707 0.1 1 652 61 61 ASP N N 122.864 0.1 1 653 62 62 ALA H H 8.33 0.01 1 654 62 62 ALA HA H 4.056 0.01 1 655 62 62 ALA HB H 1.282 0.01 1 656 62 62 ALA C C 179.222 0.1 1 657 62 62 ALA CA C 55.611 0.1 1 658 62 62 ALA CB C 18.364 0.1 1 659 62 62 ALA N N 124.614 0.1 1 660 63 63 ARG H H 8.359 0.01 1 661 63 63 ARG HA H 3.843 0.01 1 662 63 63 ARG HB2 H 1.981 0.01 1 663 63 63 ARG HB3 H 1.911 0.01 1 664 63 63 ARG HG2 H 1.89 0.01 1 665 63 63 ARG HG3 H 1.717 0.01 1 666 63 63 ARG HD2 H 3.203 0.01 1 667 63 63 ARG HD3 H 3.137 0.01 1 668 63 63 ARG C C 179.754 0.1 1 669 63 63 ARG CA C 60.103 0.1 1 670 63 63 ARG CB C 30.078 0.1 1 671 63 63 ARG CG C 28.49 0.1 1 672 63 63 ARG CD C 44.047 0.1 1 673 63 63 ARG N N 116.005 0.1 1 674 64 64 LYS H H 7.708 0.01 1 675 64 64 LYS HA H 4.095 0.01 1 676 64 64 LYS HB2 H 2.03 0.01 1 677 64 64 LYS HB3 H 1.928 0.01 1 678 64 64 LYS HG2 H 1.707 0.01 1 679 64 64 LYS HG3 H 1.521 0.01 1 680 64 64 LYS HD2 H 1.716 0.01 1 681 64 64 LYS HD3 H 1.716 0.01 1 682 64 64 LYS HE2 H 2.968 0.01 1 683 64 64 LYS HE3 H 2.968 0.01 1 684 64 64 LYS C C 178.712 0.1 1 685 64 64 LYS CA C 59.387 0.1 1 686 64 64 LYS CB C 32.1 0.1 1 687 64 64 LYS CG C 25.285 0.1 1 688 64 64 LYS CD C 28.994 0.1 1 689 64 64 LYS CE C 42.046 0.1 1 690 64 64 LYS N N 119.798 0.1 1 691 65 65 LEU H H 7.596 0.01 1 692 65 65 LEU HA H 4.024 0.01 1 693 65 65 LEU HB2 H 2.072 0.01 1 694 65 65 LEU HB3 H 1.357 0.01 1 695 65 65 LEU HG H 0.909 0.01 1 696 65 65 LEU HD1 H 0.871 0.01 1 697 65 65 LEU HD2 H 0.871 0.01 1 698 65 65 LEU C C 180.224 0.1 1 699 65 65 LEU CA C 57.941 0.1 1 700 65 65 LEU CB C 41.902 0.1 1 701 65 65 LEU CG C 26.006 0.1 1 702 65 65 LEU CD1 C 23.063 0.1 1 703 65 65 LEU CD2 C 23.063 0.1 1 704 65 65 LEU N N 118.273 0.1 1 705 66 66 ILE H H 7.424 0.01 1 706 66 66 ILE HA H 3.571 0.01 1 707 66 66 ILE HB H 2.161 0.01 1 708 66 66 ILE HG12 H 1.044 0.01 1 709 66 66 ILE HG13 H 1.044 0.01 1 710 66 66 ILE HG2 H 0.762 0.01 1 711 66 66 ILE HD1 H 0.637 0.01 1 712 66 66 ILE C C 179.415 0.1 1 713 66 66 ILE CA C 65.193 0.1 1 714 66 66 ILE CB C 37.231 0.1 1 715 66 66 ILE CG1 C 28.414 0.1 1 716 66 66 ILE N N 117.84 0.1 1 717 67 67 GLU H H 8.212 0.01 1 718 67 67 GLU HA H 4.164 0.01 1 719 67 67 GLU HB2 H 2.207 0.01 1 720 67 67 GLU HB3 H 2.207 0.01 1 721 67 67 GLU HG2 H 2.331 0.01 1 722 67 67 GLU HG3 H 2.472 0.01 1 723 67 67 GLU C C 178.405 0.1 1 724 67 67 GLU CA C 59.37 0.1 1 725 67 67 GLU CB C 29.84 0.1 1 726 67 67 GLU CG C 36.299 0.1 1 727 67 67 GLU N N 121.548 0.1 1 728 68 68 LYS H H 7.806 0.01 1 729 68 68 LYS HA H 4.423 0.01 1 730 68 68 LYS HB2 H 2.06 0.01 1 731 68 68 LYS HB3 H 1.891 0.01 1 732 68 68 LYS HG2 H 1.62 0.01 1 733 68 68 LYS HG3 H 1.62 0.01 1 734 68 68 LYS HD2 H 1.653 0.01 1 735 68 68 LYS HD3 H 1.653 0.01 1 736 68 68 LYS HE2 H 2.983 0.01 1 737 68 68 LYS HE3 H 2.983 0.01 1 738 68 68 LYS C C 176.827 0.1 1 739 68 68 LYS CA C 56.476 0.1 1 740 68 68 LYS CB C 32.226 0.1 1 741 68 68 LYS CG C 24.906 0.1 1 742 68 68 LYS CD C 29.044 0.1 1 743 68 68 LYS CE C 42.142 0.1 1 744 68 68 LYS N N 116.057 0.1 1 745 69 69 SER H H 7.479 0.01 1 746 69 69 SER HA H 4.313 0.01 1 747 69 69 SER HB2 H 4.3 0.01 1 748 69 69 SER HB3 H 4.153 0.01 1 749 69 69 SER C C 174.621 0.1 1 750 69 69 SER CA C 59.842 0.1 1 751 69 69 SER CB C 63.406 0.1 1 752 69 69 SER N N 115.361 0.1 1 753 70 70 ARG H H 8.608 0.01 1 754 70 70 ARG HA H 5.245 0.01 1 755 70 70 ARG N N 122.717 0.1 1 756 71 71 GLY HA2 H 4.13 0.01 1 757 71 71 GLY HA3 H 3.718 0.01 1 758 71 71 GLY C C 173.047 0.1 1 759 71 71 GLY CA C 46.399 0.1 1 760 72 72 LYS H H 7.576 0.01 1 761 72 72 LYS HA H 5.078 0.01 1 762 72 72 LYS HB2 H 1.824 0.01 1 763 72 72 LYS HB3 H 1.711 0.01 1 764 72 72 LYS HG2 H 1.371 0.01 1 765 72 72 LYS HG3 H 1.292 0.01 1 766 72 72 LYS HD2 H 2.193 0.01 1 767 72 72 LYS HD3 H 1.873 0.01 1 768 72 72 LYS HE2 H 2.933 0.01 1 769 72 72 LYS HE3 H 2.933 0.01 1 770 72 72 LYS C C 173.78 0.1 1 771 72 72 LYS CA C 55.851 0.1 1 772 72 72 LYS CB C 35.114 0.1 1 773 72 72 LYS CG C 24.887 0.1 1 774 72 72 LYS CD C 29.967 0.1 1 775 72 72 LYS CE C 42.189 0.1 1 776 72 72 LYS N N 120.721 0.1 1 777 73 73 LEU H H 8.964 0.01 1 778 73 73 LEU HA H 4.708 0.01 1 779 73 73 LEU HB2 H 1.392 0.01 1 780 73 73 LEU HB3 H 0.91 0.01 1 781 73 73 LEU HG H 0.678 0.01 1 782 73 73 LEU HD1 H 0.635 0.01 1 783 73 73 LEU HD2 H 0.176 0.01 1 784 73 73 LEU C C 173.616 0.1 1 785 73 73 LEU CA C 53.625 0.1 1 786 73 73 LEU CB C 45.085 0.1 1 787 73 73 LEU CG C 27.011 0.1 1 788 73 73 LEU CD1 C 25.639 0.1 1 789 73 73 LEU CD2 C 24.94 0.1 1 790 73 73 LEU N N 126.101 0.1 1 791 74 74 GLN H H 8.868 0.01 1 792 74 74 GLN HA H 5.091 0.01 1 793 74 74 GLN HB2 H 2.164 0.01 1 794 74 74 GLN HB3 H 1.864 0.01 1 795 74 74 GLN HG2 H 2.187 0.01 1 796 74 74 GLN HG3 H 2.117 0.01 1 797 74 74 GLN HE21 H 7.176 0.01 1 798 74 74 GLN HE22 H 6.769 0.01 1 799 74 74 GLN C C 175.324 0.1 1 800 74 74 GLN CA C 54.342 0.1 1 801 74 74 GLN CB C 30.273 0.1 1 802 74 74 GLN CG C 34.47 0.1 1 803 74 74 GLN N N 126.661 0.1 1 804 74 74 GLN NE2 N 111.239 0.1 1 805 75 75 LEU H H 9.41 0.01 1 806 75 75 LEU HA H 5.237 0.01 1 807 75 75 LEU HB2 H 1.691 0.01 1 808 75 75 LEU HB3 H 1.218 0.01 1 809 75 75 LEU HG H 0.633 0.01 1 810 75 75 LEU HD1 H 0.757 0.01 1 811 75 75 LEU HD2 H 0.568 0.01 1 812 75 75 LEU C C 176.385 0.1 1 813 75 75 LEU CA C 53.222 0.1 1 814 75 75 LEU CB C 45.61 0.1 1 815 75 75 LEU CD1 C 26.237 0.1 1 816 75 75 LEU CD2 C 24.729 0.1 1 817 75 75 LEU N N 127.232 0.1 1 818 76 76 VAL H H 7.947 0.01 1 819 76 76 VAL HA H 4.825 0.01 1 820 76 76 VAL HB H 1.74 0.01 1 821 76 76 VAL HG1 H 0.927 0.01 1 822 76 76 VAL HG2 H 0.927 0.01 1 823 76 76 VAL C C 175.657 0.1 1 824 76 76 VAL CA C 62.6 0.1 1 825 76 76 VAL CB C 33.327 0.1 1 826 76 76 VAL CG1 C 21.744 0.1 1 827 76 76 VAL CG2 C 21.744 0.1 1 828 76 76 VAL N N 122.342 0.1 1 829 77 77 VAL H H 9.213 0.01 1 830 77 77 VAL HA H 5.223 0.01 1 831 77 77 VAL HB H 1.999 0.01 1 832 77 77 VAL HG1 H 0.783 0.01 1 833 77 77 VAL HG2 H 0.718 0.01 1 834 77 77 VAL C C 174.188 0.1 1 835 77 77 VAL CA C 59.768 0.1 1 836 77 77 VAL CB C 35.264 0.1 1 837 77 77 VAL CG1 C 21.504 0.1 1 838 77 77 VAL CG2 C 19.997 0.1 1 839 77 77 VAL N N 124.553 0.1 1 840 78 78 LEU H H 8.812 0.01 1 841 78 78 LEU HA H 4.468 0.01 1 842 78 78 LEU HB2 H 1.738 0.01 1 843 78 78 LEU HB3 H 1.316 0.01 1 844 78 78 LEU HG H 1.599 0.01 1 845 78 78 LEU HD1 H 0.893 0.01 1 846 78 78 LEU HD2 H 0.787 0.01 1 847 78 78 LEU C C 174.923 0.1 1 848 78 78 LEU CA C 54.54 0.1 1 849 78 78 LEU CB C 44.127 0.1 1 850 78 78 LEU CG C 27.093 0.1 1 851 78 78 LEU CD1 C 24.624 0.1 1 852 78 78 LEU CD2 C 24.624 0.1 1 853 78 78 LEU N N 124.615 0.1 1 854 79 79 ARG H H 8.189 0.01 1 855 79 79 ARG HA H 4.473 0.01 1 856 79 79 ARG HB2 H 1.62 0.01 1 857 79 79 ARG HB3 H 1.62 0.01 1 858 79 79 ARG HG2 H 1.594 0.01 1 859 79 79 ARG HG3 H 1.594 0.01 1 860 79 79 ARG HD2 H 3.196 0.01 1 861 79 79 ARG HD3 H 3.196 0.01 1 862 79 79 ARG C C 174.938 0.1 1 863 79 79 ARG CA C 55.234 0.1 1 864 79 79 ARG CB C 32.197 0.1 1 865 79 79 ARG CG C 27.11 0.1 1 866 79 79 ARG CD C 42.939 0.1 1 867 79 79 ARG N N 125.075 0.1 1 868 80 80 ASP H H 8.421 0.01 1 869 80 80 ASP HA H 4.632 0.01 1 870 80 80 ASP HB2 H 2.671 0.01 1 871 80 80 ASP HB3 H 2.595 0.01 1 872 80 80 ASP C C 175.621 0.1 1 873 80 80 ASP CA C 54.4 0.1 1 874 80 80 ASP CB C 41.912 0.1 1 875 80 80 ASP N N 122.998 0.1 1 876 81 81 SER H H 8.33 0.01 1 877 81 81 SER HA H 4.343 0.01 1 878 81 81 SER HB2 H 3.875 0.01 1 879 81 81 SER HB3 H 3.778 0.01 1 880 81 81 SER C C 174.81 0.1 1 881 81 81 SER CA C 58.536 0.1 1 882 81 81 SER CB C 63.826 0.1 1 883 81 81 SER N N 116.36 0.1 1 884 82 82 LEU H H 8.274 0.01 1 885 82 82 LEU HA H 4.224 0.01 1 886 82 82 LEU HB2 H 1.595 0.01 1 887 82 82 LEU HB3 H 1.514 0.01 1 888 82 82 LEU HG H 1.539 0.01 1 889 82 82 LEU HD1 H 0.815 0.01 1 890 82 82 LEU HD2 H 0.756 0.01 1 891 82 82 LEU C C 177.528 0.1 1 892 82 82 LEU CA C 55.71 0.1 1 893 82 82 LEU CB C 42.078 0.1 1 894 82 82 LEU CG C 27.128 0.1 1 895 82 82 LEU CD1 C 24.999 0.1 1 896 82 82 LEU CD2 C 23.614 0.1 1 897 82 82 LEU N N 123.33 0.1 1 898 83 83 GLU H H 8.144 0.01 1 899 83 83 GLU HA H 4.114 0.01 1 900 83 83 GLU HB2 H 1.865 0.01 1 901 83 83 GLU HB3 H 1.865 0.01 1 902 83 83 GLU HG2 H 2.172 0.01 1 903 83 83 GLU HG3 H 2.132 0.01 1 904 83 83 GLU C C 176.408 0.1 1 905 83 83 GLU CA C 57.056 0.1 1 906 83 83 GLU CB C 30.002 0.1 1 907 83 83 GLU CG C 36.213 0.1 1 908 83 83 GLU N N 119.891 0.1 1 stop_ save_