data_11424 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Interplay between phosphatidyl-inositol-phosphates and claudins upon binding to the 1st PDZ domain of zonula ocludens 1 ; _BMRB_accession_number 11424 _BMRB_flat_file_name bmr11424.str _Entry_type original _Submission_date 2011-01-05 _Accession_date 2011-01-07 _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 Hiroaki Hidekazu . . 2 Satomura kaori . . 3 Goda Natsuko . . 4 Umetsu Yoshitaka . . 5 Taniguchi Ryo . . 6 Ikegami Takahisa . . 7 Furuse Mikio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 492 "13C chemical shifts" 368 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 update BMRB 'update entry citation' 2011-07-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N resonance assignment of the first PDZ domain of mouse ZO-1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21431884 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Umetsu Yoshitaka . . 2 Goda Natsuko . . 3 Taniguchi Ryo . . 4 Satomura Kaori . . 5 Ikegami Takahisa . . 6 Furuse Mikio . . 7 Hiroaki Hidekazu . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'tight junction protein ZO-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'the first PDZ domain of mouse ZO-1' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'the first PDZ domain of mouse ZO-1' _Molecular_mass 10817.255 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GPLGSDHIWEQHTVTLHRAP GFGFGIAISGGRDNPHFQSG ETSIVISDVLKGGPAEGQLQ ENDRVAMVNGVSMDNVEHAF AVQQLRKSGKNAKITIRRKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 GLY 2 -6 PRO 3 -5 LEU 4 -4 GLY 5 -3 SER 6 -2 ASP 7 -1 HIS 8 1 ILE 9 2 TRP 10 3 GLU 11 4 GLN 12 5 HIS 13 6 THR 14 7 VAL 15 8 THR 16 9 LEU 17 10 HIS 18 11 ARG 19 12 ALA 20 13 PRO 21 14 GLY 22 15 PHE 23 16 GLY 24 17 PHE 25 18 GLY 26 19 ILE 27 20 ALA 28 21 ILE 29 22 SER 30 23 GLY 31 24 GLY 32 25 ARG 33 26 ASP 34 27 ASN 35 28 PRO 36 29 HIS 37 30 PHE 38 31 GLN 39 32 SER 40 33 GLY 41 34 GLU 42 35 THR 43 36 SER 44 37 ILE 45 38 VAL 46 39 ILE 47 40 SER 48 41 ASP 49 42 VAL 50 43 LEU 51 44 LYS 52 45 GLY 53 46 GLY 54 47 PRO 55 48 ALA 56 49 GLU 57 50 GLY 58 51 GLN 59 52 LEU 60 53 GLN 61 54 GLU 62 55 ASN 63 56 ASP 64 57 ARG 65 58 VAL 66 59 ALA 67 60 MET 68 61 VAL 69 62 ASN 70 63 GLY 71 64 VAL 72 65 SER 73 66 MET 74 67 ASP 75 68 ASN 76 69 VAL 77 70 GLU 78 71 HIS 79 72 ALA 80 73 PHE 81 74 ALA 82 75 VAL 83 76 GLN 84 77 GLN 85 78 LEU 86 79 ARG 87 80 LYS 88 81 SER 89 82 GLY 90 83 LYS 91 84 ASN 92 85 ALA 93 86 LYS 94 87 ILE 95 88 THR 96 89 ILE 97 90 ARG 98 91 ARG 99 92 LYS 100 93 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2H2B "Crystal Structure Of Zo-1 Pdz1 Bound To A Phage-derived Ligand (wrrttyl)" 97.00 107 97.94 97.94 1.05e-60 PDB 2H2C "Crystal Structure Of Zo-1 Pdz1 Bound To A Phage-Derived Ligand (Wrrttwv)" 97.00 107 97.94 97.94 1.54e-60 PDB 2H3M "Crystal Structure Of Zo-1 Pdz1" 97.00 97 97.94 97.94 6.68e-61 PDB 2RRM "Interplay Between Phosphatidyl-Inositol-Phosphates And Claudins Upon Binding To The 1st Pdz Domain Of Zonula Occludens 1" 100.00 100 100.00 100.00 8.89e-66 PDB 4OEO "High Resolution Crystal Structure Of The Unliganded Zo-1 Pdz1 Domain" 97.00 107 97.94 97.94 6.12e-61 PDB 4OEP "Crystal Structure Of The Zo-1 Pdz1 Domain In Complex With The 7-mer Claudin1 C-terminal Tail" 97.00 107 97.94 97.94 7.86e-61 PDB 4YYX "Crystal Structure Of The Zo-1 Pdz1 Domain In Complex With The 7-mer Claudin2 C-terminal Tail" 97.00 107 97.94 97.94 5.73e-61 DBJ BAA03274 "ZO-1 [Mus musculus domesticus]" 93.00 1745 100.00 100.00 1.57e-52 DBJ BAF95000 "tight junction protein ZO-1 [Homo sapiens]" 93.00 1761 100.00 100.00 3.46e-55 DBJ BAG10532 "tight junction protein ZO-1 [synthetic construct]" 93.00 1756 100.00 100.00 3.45e-55 DBJ BAG65513 "unnamed protein product [Homo sapiens]" 93.00 1748 100.00 100.00 2.64e-55 EMBL CAE45936 "hypothetical protein [Homo sapiens]" 93.00 1692 100.00 100.00 3.86e-55 GB AAA02891 "tight junction (zonula occludens) protein ZO-1 [Homo sapiens]" 93.00 1736 100.00 100.00 2.86e-55 GB AAD11529 "ZO-1 MDCK [Canis lupus familiaris]" 93.00 1769 100.00 100.00 2.95e-55 GB AAH88825 "LOC496307 protein, partial [Xenopus laevis]" 93.00 199 97.85 97.85 2.06e-58 GB AAI11713 "Tight junction protein 1 (zona occludens 1) [Homo sapiens]" 93.00 1748 100.00 100.00 2.69e-55 GB AAI38029 "Tjp1 protein [Mus musculus]" 93.00 1685 100.00 100.00 1.24e-52 REF NP_001003140 "tight junction protein ZO-1 [Canis lupus familiaris]" 93.00 1769 100.00 100.00 2.95e-55 REF NP_001099736 "tight junction protein ZO-1 [Rattus norvegicus]" 93.00 1733 100.00 100.00 1.09e-52 REF NP_001157046 "tight junction protein ZO-1 isoform 2 [Mus musculus]" 93.00 1685 100.00 100.00 1.24e-52 REF NP_001287954 "tight junction protein ZO-1 isoform c [Homo sapiens]" 93.00 1835 100.00 100.00 3.31e-55 REF NP_001287955 "tight junction protein ZO-1 isoform d [Homo sapiens]" 93.00 1692 100.00 100.00 4.17e-55 SP O97758 "RecName: Full=Tight junction protein ZO-1; AltName: Full=Tight junction protein 1; AltName: Full=Zona occludens protein 1; AltN" 93.00 1769 100.00 100.00 2.95e-55 SP P39447 "RecName: Full=Tight junction protein ZO-1; AltName: Full=Tight junction protein 1; AltName: Full=Zona occludens protein 1; AltN" 93.00 1745 100.00 100.00 1.34e-52 SP Q07157 "RecName: Full=Tight junction protein ZO-1; AltName: Full=Tight junction protein 1; AltName: Full=Zona occludens protein 1; AltN" 93.00 1748 100.00 100.00 2.69e-55 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 Mouse 10090 Eukaryota Metazoa Mus musculus 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 'recombinant technology' 'E. coli' Escherichia coli . PRESAT-vector 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 0.7 mM '[U-13C; U-15N]' MES 20 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'predicts angles from chemical shift homology' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 pH 5.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' 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 'the first PDZ domain of mouse ZO-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 -6 2 PRO HA H 4.417 0.02 1 2 -6 2 PRO HB2 H 2.253 0.02 2 3 -6 2 PRO HB3 H 2.253 0.02 2 4 -6 2 PRO HG2 H 1.950 0.02 2 5 -6 2 PRO HG3 H 1.950 0.02 2 6 -6 2 PRO HD2 H 3.511 0.02 2 7 -6 2 PRO HD3 H 3.511 0.02 2 8 -6 2 PRO C C 176.966 0.2 1 9 -6 2 PRO CA C 63.151 0.2 1 10 -6 2 PRO CB C 32.259 0.2 1 11 -6 2 PRO CG C 27.099 0.2 1 12 -6 2 PRO CD C 49.685 0.2 1 13 -5 3 LEU H H 8.526 0.02 1 14 -5 3 LEU HA H 4.309 0.02 1 15 -5 3 LEU HB2 H 1.613 0.02 1 16 -5 3 LEU HB3 H 1.532 0.02 1 17 -5 3 LEU HG H 1.613 0.02 1 18 -5 3 LEU HD1 H 0.853 0.02 2 19 -5 3 LEU HD2 H 0.820 0.02 2 20 -5 3 LEU C C 177.946 0.2 1 21 -5 3 LEU CA C 55.420 0.2 1 22 -5 3 LEU CB C 42.301 0.2 1 23 -5 3 LEU CG C 27.138 0.2 1 24 -5 3 LEU CD1 C 24.943 0.2 1 25 -5 3 LEU CD2 C 23.506 0.2 1 26 -5 3 LEU N N 122.401 0.2 1 27 -4 4 GLY H H 8.448 0.02 1 28 -4 4 GLY HA2 H 3.923 0.02 2 29 -4 4 GLY HA3 H 3.979 0.02 2 30 -4 4 GLY C C 174.325 0.2 1 31 -4 4 GLY CA C 45.358 0.2 1 32 -4 4 GLY N N 110.013 0.2 1 33 -3 5 SER H H 8.223 0.02 1 34 -3 5 SER HA H 4.415 0.02 1 35 -3 5 SER HB2 H 3.855 0.02 2 36 -3 5 SER HB3 H 3.788 0.02 2 37 -3 5 SER C C 174.298 0.2 1 38 -3 5 SER CA C 58.525 0.2 1 39 -3 5 SER CB C 63.948 0.2 1 40 -3 5 SER N N 115.146 0.2 1 41 -2 6 ASP H H 8.436 0.02 1 42 -2 6 ASP HA H 4.534 0.02 1 43 -2 6 ASP HB2 H 2.599 0.02 2 44 -2 6 ASP HB3 H 2.572 0.02 2 45 -2 6 ASP C C 175.959 0.2 1 46 -2 6 ASP CA C 54.409 0.2 1 47 -2 6 ASP CB C 41.076 0.2 1 48 -2 6 ASP N N 121.798 0.2 1 49 -1 7 HIS H H 8.207 0.02 1 50 -1 7 HIS HA H 4.612 0.02 1 51 -1 7 HIS HB2 H 2.965 0.02 2 52 -1 7 HIS HB3 H 2.965 0.02 2 53 -1 7 HIS HD2 H 8.247 0.02 1 54 -1 7 HIS C C 174.322 0.2 1 55 -1 7 HIS CA C 55.815 0.2 1 56 -1 7 HIS CB C 30.072 0.2 1 57 -1 7 HIS N N 117.918 0.2 1 58 1 8 ILE H H 8.086 0.02 1 59 1 8 ILE HA H 4.108 0.02 1 60 1 8 ILE HB H 1.735 0.02 1 61 1 8 ILE HG12 H 1.188 0.02 1 62 1 8 ILE HG13 H 1.010 0.02 1 63 1 8 ILE HG2 H 0.595 0.02 1 64 1 8 ILE HD1 H 0.733 0.02 1 65 1 8 ILE C C 174.966 0.2 1 66 1 8 ILE CA C 61.317 0.2 1 67 1 8 ILE CB C 39.223 0.2 1 68 1 8 ILE CG1 C 26.995 0.2 1 69 1 8 ILE CG2 C 17.543 0.2 1 70 1 8 ILE CD1 C 12.874 0.2 1 71 1 8 ILE N N 119.868 0.2 1 72 2 9 TRP H H 8.245 0.02 1 73 2 9 TRP HA H 5.001 0.02 1 74 2 9 TRP HB2 H 2.999 0.02 2 75 2 9 TRP HB3 H 2.920 0.02 2 76 2 9 TRP HD1 H 7.162 0.02 1 77 2 9 TRP C C 176.141 0.2 1 78 2 9 TRP CA C 55.819 0.2 1 79 2 9 TRP CB C 31.578 0.2 1 80 2 9 TRP CD1 C 121.163 0.2 1 81 2 9 TRP N N 122.050 0.2 1 82 3 10 GLU H H 9.363 0.02 1 83 3 10 GLU HA H 4.648 0.02 1 84 3 10 GLU HB2 H 1.951 0.02 2 85 3 10 GLU HB3 H 1.951 0.02 2 86 3 10 GLU HG2 H 2.177 0.02 2 87 3 10 GLU HG3 H 2.177 0.02 2 88 3 10 GLU C C 175.274 0.2 1 89 3 10 GLU CA C 54.848 0.2 1 90 3 10 GLU CB C 33.044 0.2 1 91 3 10 GLU CG C 36.315 0.2 1 92 3 10 GLU N N 122.189 0.2 1 93 4 11 GLN H H 8.687 0.02 1 94 4 11 GLN HA H 5.497 0.02 1 95 4 11 GLN HB2 H 1.879 0.02 2 96 4 11 GLN HB3 H 1.879 0.02 2 97 4 11 GLN HG2 H 2.222 0.02 1 98 4 11 GLN HG3 H 2.093 0.02 1 99 4 11 GLN C C 175.599 0.2 1 100 4 11 GLN CA C 54.807 0.2 1 101 4 11 GLN CB C 31.748 0.2 1 102 4 11 GLN CG C 35.022 0.2 1 103 4 11 GLN N N 123.454 0.2 1 104 5 12 HIS H H 8.657 0.02 1 105 5 12 HIS HA H 4.860 0.02 1 106 5 12 HIS HB2 H 2.720 0.02 1 107 5 12 HIS HB3 H 3.090 0.02 1 108 5 12 HIS HD2 H 7.028 0.02 1 109 5 12 HIS C C 173.510 0.2 1 110 5 12 HIS CA C 55.139 0.2 1 111 5 12 HIS CB C 33.194 0.2 1 112 5 12 HIS CD2 C 120.039 0.2 1 113 5 12 HIS N N 120.338 0.2 1 114 6 13 THR H H 9.039 0.02 1 115 6 13 THR HA H 5.285 0.02 1 116 6 13 THR HB H 3.881 0.02 1 117 6 13 THR HG2 H 0.988 0.02 1 118 6 13 THR C C 173.591 0.2 1 119 6 13 THR CA C 62.338 0.2 1 120 6 13 THR CB C 70.361 0.2 1 121 6 13 THR CG2 C 21.493 0.2 1 122 6 13 THR N N 119.867 0.2 1 123 7 14 VAL H H 9.112 0.02 1 124 7 14 VAL HA H 4.571 0.02 1 125 7 14 VAL HB H 2.011 0.02 1 126 7 14 VAL HG1 H 0.811 0.02 2 127 7 14 VAL HG2 H 0.755 0.02 2 128 7 14 VAL C C 174.041 0.2 1 129 7 14 VAL CA C 59.363 0.2 1 130 7 14 VAL CB C 35.240 0.2 1 131 7 14 VAL CG1 C 21.405 0.2 1 132 7 14 VAL CG2 C 19.792 0.2 1 133 7 14 VAL N N 123.923 0.2 1 134 8 15 THR H H 8.722 0.02 1 135 8 15 THR HA H 5.015 0.02 1 136 8 15 THR HB H 3.907 0.02 1 137 8 15 THR HG2 H 0.871 0.02 1 138 8 15 THR C C 173.899 0.2 1 139 8 15 THR CA C 61.730 0.2 1 140 8 15 THR CB C 69.259 0.2 1 141 8 15 THR CG2 C 21.219 0.2 1 142 8 15 THR N N 120.464 0.2 1 143 9 16 LEU H H 8.937 0.02 1 144 9 16 LEU HA H 4.706 0.02 1 145 9 16 LEU HB2 H 1.601 0.02 1 146 9 16 LEU HB3 H 1.450 0.02 1 147 9 16 LEU HG H 1.480 0.02 1 148 9 16 LEU HD1 H 0.732 0.02 2 149 9 16 LEU HD2 H 0.732 0.02 2 150 9 16 LEU C C 175.558 0.2 1 151 9 16 LEU CA C 52.556 0.2 1 152 9 16 LEU CB C 45.358 0.2 1 153 9 16 LEU CG C 26.377 0.2 1 154 9 16 LEU CD1 C 22.986 0.2 1 155 9 16 LEU CD2 C 22.986 0.2 1 156 9 16 LEU N N 125.174 0.2 1 157 10 17 HIS H H 8.406 0.02 1 158 10 17 HIS HA H 5.490 0.02 1 159 10 17 HIS HB2 H 3.177 0.02 2 160 10 17 HIS HB3 H 3.114 0.02 2 161 10 17 HIS HD2 H 6.938 0.02 1 162 10 17 HIS C C 173.919 0.2 1 163 10 17 HIS CA C 53.751 0.2 1 164 10 17 HIS CB C 30.639 0.2 1 165 10 17 HIS CD2 C 119.906 0.2 1 166 10 17 HIS N N 120.314 0.2 1 167 11 18 ARG H H 8.482 0.02 1 168 11 18 ARG HA H 3.415 0.02 1 169 11 18 ARG HB2 H 1.246 0.02 2 170 11 18 ARG HB3 H 1.246 0.02 2 171 11 18 ARG HG2 H 0.650 0.02 1 172 11 18 ARG HG3 H 0.619 0.02 1 173 11 18 ARG HD2 H 2.855 0.02 2 174 11 18 ARG HD3 H 2.744 0.02 2 175 11 18 ARG C C 175.716 0.2 1 176 11 18 ARG CA C 56.940 0.2 1 177 11 18 ARG CB C 31.120 0.2 1 178 11 18 ARG CG C 27.821 0.2 1 179 11 18 ARG CD C 43.203 0.2 1 180 11 18 ARG N N 122.939 0.2 1 181 12 19 ALA H H 8.415 0.02 1 182 12 19 ALA HA H 5.079 0.02 1 183 12 19 ALA HB H 1.483 0.02 1 184 12 19 ALA C C 175.447 0.2 1 185 12 19 ALA CA C 49.077 0.2 1 186 12 19 ALA CB C 21.341 0.2 1 187 12 19 ALA N N 127.839 0.2 1 188 14 21 GLY HA2 H 3.376 0.02 2 189 14 21 GLY HA3 H 4.045 0.02 2 190 14 21 GLY C C 174.963 0.2 1 191 14 21 GLY CA C 46.041 0.2 1 192 15 22 PHE H H 7.891 0.02 1 193 15 22 PHE HA H 4.415 0.02 1 194 15 22 PHE HB2 H 2.744 0.02 2 195 15 22 PHE HB3 H 2.556 0.02 2 196 15 22 PHE HD1 H 6.940 0.02 3 197 15 22 PHE HD2 H 6.940 0.02 3 198 15 22 PHE HE1 H 6.940 0.02 3 199 15 22 PHE HE2 H 6.940 0.02 3 200 15 22 PHE C C 178.047 0.2 1 201 15 22 PHE CA C 58.525 0.2 1 202 15 22 PHE CB C 43.097 0.2 1 203 15 22 PHE N N 117.035 0.2 1 204 16 23 GLY H H 8.391 0.02 1 205 16 23 GLY HA2 H 3.429 0.02 2 206 16 23 GLY HA3 H 4.057 0.02 2 207 16 23 GLY C C 175.190 0.2 1 208 16 23 GLY CA C 46.816 0.2 1 209 16 23 GLY N N 110.953 0.2 1 210 17 24 PHE H H 9.123 0.02 1 211 17 24 PHE HA H 4.571 0.02 1 212 17 24 PHE HB2 H 3.278 0.02 2 213 17 24 PHE HB3 H 2.600 0.02 2 214 17 24 PHE HD1 H 6.940 0.02 3 215 17 24 PHE HD2 H 6.940 0.02 3 216 17 24 PHE HE1 H 6.940 0.02 3 217 17 24 PHE HE2 H 6.940 0.02 3 218 17 24 PHE C C 175.309 0.2 1 219 17 24 PHE CA C 59.363 0.2 1 220 17 24 PHE CB C 39.133 0.2 1 221 17 24 PHE N N 124.797 0.2 1 222 18 25 GLY H H 8.354 0.02 1 223 18 25 GLY HA2 H 4.057 0.02 1 224 18 25 GLY HA3 H 3.832 0.02 1 225 18 25 GLY C C 174.605 0.2 1 226 18 25 GLY CA C 47.016 0.2 1 227 18 25 GLY N N 102.239 0.2 1 228 19 26 ILE H H 7.462 0.02 1 229 19 26 ILE HA H 5.277 0.02 1 230 19 26 ILE HB H 1.730 0.02 1 231 19 26 ILE HG12 H 1.710 0.02 1 232 19 26 ILE HG13 H 1.315 0.02 1 233 19 26 ILE HG2 H 0.835 0.02 1 234 19 26 ILE HD1 H 0.439 0.02 1 235 19 26 ILE C C 173.798 0.2 1 236 19 26 ILE CA C 58.886 0.2 1 237 19 26 ILE CB C 43.418 0.2 1 238 19 26 ILE CG1 C 25.026 0.2 1 239 19 26 ILE CG2 C 19.763 0.2 1 240 19 26 ILE CD1 C 12.767 0.2 1 241 19 26 ILE N N 110.999 0.2 1 242 20 27 ALA H H 8.440 0.02 1 243 20 27 ALA HA H 4.785 0.02 1 244 20 27 ALA HB H 1.367 0.02 1 245 20 27 ALA C C 176.476 0.2 1 246 20 27 ALA CA C 50.807 0.2 1 247 20 27 ALA CB C 22.488 0.2 1 248 20 27 ALA N N 124.451 0.2 1 249 21 28 ILE H H 8.514 0.02 1 250 21 28 ILE HA H 5.454 0.02 1 251 21 28 ILE HB H 1.724 0.02 1 252 21 28 ILE HG12 H 1.315 0.02 2 253 21 28 ILE HG13 H 0.900 0.02 2 254 21 28 ILE HG2 H 0.638 0.02 1 255 21 28 ILE HD1 H 0.459 0.02 1 256 21 28 ILE C C 176.155 0.2 1 257 21 28 ILE CA C 58.417 0.2 1 258 21 28 ILE CB C 42.097 0.2 1 259 21 28 ILE CG1 C 25.135 0.2 1 260 21 28 ILE CG2 C 18.411 0.2 1 261 21 28 ILE CD1 C 14.225 0.2 1 262 21 28 ILE N N 113.385 0.2 1 263 22 29 SER H H 9.308 0.02 1 264 22 29 SER HA H 4.866 0.02 1 265 22 29 SER HB2 H 3.587 0.02 2 266 22 29 SER HB3 H 3.474 0.02 2 267 22 29 SER C C 173.228 0.2 1 268 22 29 SER CA C 56.444 0.2 1 269 22 29 SER CB C 65.920 0.2 1 270 22 29 SER N N 119.905 0.2 1 271 23 30 GLY H H 8.716 0.02 1 272 23 30 GLY HA2 H 4.100 0.02 2 273 23 30 GLY HA3 H 4.909 0.02 2 274 23 30 GLY C C 174.099 0.2 1 275 24 31 GLY H H 6.497 0.02 1 276 24 31 GLY HA2 H 4.027 0.02 1 277 24 31 GLY HA3 H 4.686 0.02 1 278 24 31 GLY C C 176.024 0.2 1 279 24 31 GLY CA C 44.193 0.2 1 280 24 31 GLY N N 106.321 0.2 1 281 25 32 ARG H H 8.781 0.02 1 282 25 32 ARG HA H 3.952 0.02 1 283 25 32 ARG HB2 H 1.767 0.02 1 284 25 32 ARG HB3 H 1.424 0.02 1 285 25 32 ARG HG2 H 1.274 0.02 2 286 25 32 ARG HG3 H 1.274 0.02 2 287 25 32 ARG HD2 H 2.967 0.02 2 288 25 32 ARG HD3 H 2.967 0.02 2 289 25 32 ARG C C 175.698 0.2 1 290 25 32 ARG CA C 58.489 0.2 1 291 25 32 ARG CB C 30.078 0.2 1 292 25 32 ARG CG C 26.355 0.2 1 293 25 32 ARG CD C 43.554 0.2 1 294 25 32 ARG N N 118.337 0.2 1 295 26 33 ASP H H 9.929 0.02 1 296 26 33 ASP HA H 4.492 0.02 1 297 26 33 ASP HB2 H 2.817 0.02 2 298 26 33 ASP HB3 H 2.732 0.02 2 299 26 33 ASP C C 175.701 0.2 1 300 26 33 ASP CA C 52.811 0.2 1 301 26 33 ASP CB C 39.234 0.2 1 302 26 33 ASP N N 113.829 0.2 1 303 27 34 ASN H H 7.302 0.02 1 304 27 34 ASN HA H 4.364 0.02 1 305 27 34 ASN HB2 H 2.390 0.02 2 306 27 34 ASN HB3 H 2.390 0.02 2 307 27 34 ASN C C 170.148 0.2 1 308 27 34 ASN CA C 51.319 0.2 1 309 27 34 ASN CB C 39.248 0.2 1 310 27 34 ASN N N 117.856 0.2 1 311 32 39 SER HA H 4.459 0.02 1 312 32 39 SER HB2 H 3.475 0.02 2 313 32 39 SER HB3 H 3.475 0.02 2 314 32 39 SER C C 175.969 0.2 1 315 32 39 SER CA C 58.656 0.2 1 316 32 39 SER CB C 63.644 0.2 1 317 33 40 GLY H H 8.194 0.02 1 318 33 40 GLY HA2 H 3.603 0.02 2 319 33 40 GLY HA3 H 4.287 0.02 2 320 33 40 GLY C C 173.539 0.2 1 321 33 40 GLY CA C 45.245 0.2 1 322 33 40 GLY N N 110.327 0.2 1 323 34 41 GLU H H 7.873 0.02 1 324 34 41 GLU HA H 4.240 0.02 1 325 34 41 GLU HB2 H 2.039 0.02 1 326 34 41 GLU HB3 H 1.902 0.02 1 327 34 41 GLU HG2 H 2.481 0.02 2 328 34 41 GLU HG3 H 2.177 0.02 2 329 34 41 GLU C C 178.690 0.2 1 330 34 41 GLU CA C 56.666 0.2 1 331 34 41 GLU CB C 29.244 0.2 1 332 34 41 GLU CG C 36.124 0.2 1 333 34 41 GLU N N 121.472 0.2 1 334 35 42 THR H H 8.880 0.02 1 335 35 42 THR HA H 4.103 0.02 1 336 35 42 THR HB H 4.331 0.02 1 337 35 42 THR HG2 H 1.367 0.02 1 338 35 42 THR C C 175.190 0.2 1 339 35 42 THR CA C 62.109 0.2 1 340 35 42 THR CB C 70.142 0.2 1 341 35 42 THR CG2 C 22.565 0.2 1 342 35 42 THR N N 116.863 0.2 1 343 36 43 SER H H 7.307 0.02 1 344 36 43 SER HA H 4.415 0.02 1 345 36 43 SER HB2 H 3.855 0.02 2 346 36 43 SER HB3 H 3.788 0.02 2 347 36 43 SER C C 174.114 0.2 1 348 36 43 SER CA C 58.525 0.2 1 349 36 43 SER CB C 63.948 0.2 1 350 36 43 SER N N 115.714 0.2 1 351 37 44 ILE H H 9.331 0.02 1 352 37 44 ILE HA H 4.703 0.02 1 353 37 44 ILE HB H 2.093 0.02 1 354 37 44 ILE HG12 H 1.188 0.02 2 355 37 44 ILE HG13 H 1.188 0.02 2 356 37 44 ILE HG2 H 0.740 0.02 1 357 37 44 ILE HD1 H 0.604 0.02 1 358 37 44 ILE C C 176.125 0.2 1 359 37 44 ILE CA C 58.302 0.2 1 360 37 44 ILE CB C 35.013 0.2 1 361 37 44 ILE CG1 C 26.957 0.2 1 362 37 44 ILE CG2 C 17.747 0.2 1 363 37 44 ILE CD1 C 8.074 0.2 1 364 37 44 ILE N N 126.762 0.2 1 365 38 45 VAL H H 8.705 0.02 1 366 38 45 VAL HA H 5.136 0.02 1 367 38 45 VAL HB H 1.663 0.02 1 368 38 45 VAL HG1 H 0.687 0.02 2 369 38 45 VAL HG2 H 0.606 0.02 2 370 38 45 VAL C C 175.211 0.2 1 371 38 45 VAL CA C 59.081 0.2 1 372 38 45 VAL CB C 36.252 0.2 1 373 38 45 VAL CG1 C 21.363 0.2 1 374 38 45 VAL CG2 C 20.790 0.2 1 375 38 45 VAL N N 124.921 0.2 1 376 39 46 ILE H H 8.613 0.02 1 377 39 46 ILE HA H 4.392 0.02 1 378 39 46 ILE HB H 2.222 0.02 1 379 39 46 ILE HG12 H 1.349 0.02 2 380 39 46 ILE HG13 H 1.349 0.02 2 381 39 46 ILE HG2 H 0.638 0.02 1 382 39 46 ILE HD1 H 0.616 0.02 1 383 39 46 ILE C C 175.033 0.2 1 384 39 46 ILE CA C 59.573 0.2 1 385 39 46 ILE CB C 35.031 0.2 1 386 39 46 ILE CG1 C 20.500 0.2 1 387 39 46 ILE CG2 C 18.411 0.2 1 388 39 46 ILE CD1 C 12.180 0.2 1 389 39 46 ILE N N 123.054 0.2 1 390 40 47 SER H H 9.044 0.02 1 391 40 47 SER HA H 4.626 0.02 1 392 40 47 SER HB2 H 3.929 0.02 2 393 40 47 SER HB3 H 3.929 0.02 2 394 40 47 SER C C 174.243 0.2 1 395 40 47 SER CA C 57.957 0.2 1 396 40 47 SER CB C 64.495 0.2 1 397 40 47 SER N N 125.350 0.2 1 398 41 48 ASP H H 7.381 0.02 1 399 41 48 ASP HA H 4.761 0.02 1 400 41 48 ASP HB2 H 2.311 0.02 1 401 41 48 ASP HB3 H 2.592 0.02 1 402 41 48 ASP C C 174.109 0.2 1 403 41 48 ASP CA C 55.125 0.2 1 404 41 48 ASP CB C 44.495 0.2 1 405 41 48 ASP N N 119.138 0.2 1 406 42 49 VAL H H 8.345 0.02 1 407 42 49 VAL HA H 4.220 0.02 1 408 42 49 VAL HB H 1.874 0.02 1 409 42 49 VAL HG1 H 0.719 0.02 2 410 42 49 VAL HG2 H 0.568 0.02 2 411 42 49 VAL C C 175.216 0.2 1 412 42 49 VAL CA C 62.067 0.2 1 413 42 49 VAL CB C 35.079 0.2 1 414 42 49 VAL CG1 C 21.277 0.2 1 415 42 49 VAL CG2 C 21.098 0.2 1 416 42 49 VAL N N 124.753 0.2 1 417 43 50 LEU H H 7.733 0.02 1 418 43 50 LEU HA H 4.164 0.02 1 419 43 50 LEU HB2 H 1.444 0.02 1 420 43 50 LEU HB3 H 1.639 0.02 1 421 43 50 LEU HG H 1.536 0.02 1 422 43 50 LEU HD1 H 0.917 0.02 1 423 43 50 LEU HD2 H 0.844 0.02 1 424 43 50 LEU C C 178.066 0.2 1 425 43 50 LEU CA C 56.292 0.2 1 426 43 50 LEU CB C 41.526 0.2 1 427 43 50 LEU CG C 29.289 0.2 1 428 43 50 LEU CD1 C 24.282 0.2 1 429 43 50 LEU CD2 C 24.922 0.2 1 430 43 50 LEU N N 126.909 0.2 1 431 44 51 LYS H H 8.966 0.02 1 432 44 51 LYS HA H 3.990 0.02 1 433 44 51 LYS HB2 H 1.769 0.02 2 434 44 51 LYS HB3 H 1.769 0.02 2 435 44 51 LYS HG2 H 1.427 0.02 2 436 44 51 LYS HG3 H 1.427 0.02 2 437 44 51 LYS HD2 H 1.711 0.02 2 438 44 51 LYS HD3 H 1.711 0.02 2 439 44 51 LYS HE2 H 3.019 0.02 2 440 44 51 LYS HE3 H 3.019 0.02 2 441 44 51 LYS C C 177.622 0.2 1 442 44 51 LYS CA C 58.010 0.2 1 443 44 51 LYS CB C 31.853 0.2 1 444 44 51 LYS CG C 24.952 0.2 1 445 44 51 LYS CD C 28.993 0.2 1 446 44 51 LYS CE C 42.174 0.2 1 447 44 51 LYS N N 128.547 0.2 1 448 45 52 GLY H H 9.212 0.02 1 449 45 52 GLY HA2 H 3.580 0.02 2 450 45 52 GLY HA3 H 4.100 0.02 2 451 45 52 GLY C C 173.997 0.2 1 452 45 52 GLY CA C 45.121 0.2 1 453 45 52 GLY N N 114.464 0.2 1 454 46 53 GLY H H 7.494 0.02 1 455 46 53 GLY C C 173.591 0.2 1 456 46 53 GLY CA C 44.590 0.2 1 457 46 53 GLY N N 105.595 0.2 1 458 47 54 PRO HA H 4.305 0.02 1 459 47 54 PRO HB2 H 2.481 0.02 2 460 47 54 PRO HB3 H 2.481 0.02 2 461 47 54 PRO HG2 H 2.169 0.02 1 462 47 54 PRO HG3 H 1.969 0.02 1 463 47 54 PRO HD2 H 3.228 0.02 1 464 47 54 PRO HD3 H 2.919 0.02 1 465 47 54 PRO C C 176.434 0.2 1 466 47 54 PRO CA C 64.509 0.2 1 467 47 54 PRO CB C 32.992 0.2 1 468 47 54 PRO CG C 27.738 0.2 1 469 47 54 PRO CD C 50.005 0.2 1 470 48 55 ALA H H 7.973 0.02 1 471 48 55 ALA HA H 4.364 0.02 1 472 48 55 ALA HB H 1.399 0.02 1 473 48 55 ALA C C 176.906 0.2 1 474 48 55 ALA CA C 51.319 0.2 1 475 48 55 ALA CB C 21.172 0.2 1 476 48 55 ALA N N 118.075 0.2 1 477 49 56 GLU H H 7.110 0.02 1 478 49 56 GLU HA H 3.912 0.02 1 479 49 56 GLU HB2 H 1.902 0.02 1 480 49 56 GLU HB3 H 2.039 0.02 1 481 49 56 GLU HG2 H 2.177 0.02 2 482 49 56 GLU HG3 H 2.177 0.02 2 483 49 56 GLU C C 177.430 0.2 1 484 49 56 GLU CA C 58.785 0.2 1 485 49 56 GLU CB C 29.244 0.2 1 486 49 56 GLU CG C 36.315 0.2 1 487 49 56 GLU N N 122.635 0.2 1 488 50 57 GLY H H 9.497 0.02 1 489 50 57 GLY HA2 H 4.287 0.02 1 490 50 57 GLY HA3 H 3.673 0.02 1 491 50 57 GLY C C 173.906 0.2 1 492 50 57 GLY CA C 45.455 0.2 1 493 50 57 GLY N N 117.157 0.2 1 494 51 58 GLN H H 8.051 0.02 1 495 51 58 GLN HA H 4.500 0.02 1 496 51 58 GLN HB2 H 2.265 0.02 1 497 51 58 GLN HB3 H 2.048 0.02 1 498 51 58 GLN HG2 H 1.807 0.02 2 499 51 58 GLN HG3 H 1.807 0.02 2 500 51 58 GLN C C 175.395 0.2 1 501 51 58 GLN CA C 56.775 0.2 1 502 51 58 GLN CB C 33.841 0.2 1 503 51 58 GLN CG C 33.148 0.2 1 504 51 58 GLN N N 116.439 0.2 1 505 52 59 LEU H H 7.648 0.02 1 506 52 59 LEU HA H 4.459 0.02 1 507 52 59 LEU HB2 H 1.450 0.02 2 508 52 59 LEU HB3 H 1.450 0.02 2 509 52 59 LEU HG H 1.409 0.02 1 510 52 59 LEU HD1 H 0.808 0.02 2 511 52 59 LEU HD2 H 0.900 0.02 2 512 52 59 LEU C C 173.610 0.2 1 513 52 59 LEU CA C 52.549 0.2 1 514 52 59 LEU CB C 45.347 0.2 1 515 52 59 LEU CG C 27.171 0.2 1 516 52 59 LEU CD1 C 26.828 0.2 1 517 52 59 LEU CD2 C 25.132 0.2 1 518 52 59 LEU N N 116.402 0.2 1 519 53 60 GLN H H 8.774 0.02 1 520 53 60 GLN HA H 4.534 0.02 1 521 53 60 GLN HB2 H 1.777 0.02 2 522 53 60 GLN HB3 H 1.777 0.02 2 523 53 60 GLN HG2 H 2.048 0.02 1 524 53 60 GLN HG3 H 2.265 0.02 1 525 53 60 GLN C C 174.571 0.2 1 526 53 60 GLN CA C 54.409 0.2 1 527 53 60 GLN CB C 32.497 0.2 1 528 53 60 GLN CG C 33.841 0.2 1 529 53 60 GLN N N 118.215 0.2 1 530 54 61 GLU H H 8.846 0.02 1 531 54 61 GLU HA H 3.667 0.02 1 532 54 61 GLU HB2 H 1.835 0.02 2 533 54 61 GLU HB3 H 1.835 0.02 2 534 54 61 GLU HG2 H 2.177 0.02 2 535 54 61 GLU HG3 H 2.177 0.02 2 536 54 61 GLU C C 178.241 0.2 1 537 54 61 GLU CA C 58.367 0.2 1 538 54 61 GLU CB C 29.210 0.2 1 539 54 61 GLU CG C 36.315 0.2 1 540 54 61 GLU N N 120.881 0.2 1 541 55 62 ASN H H 9.377 0.02 1 542 55 62 ASN HA H 4.211 0.02 1 543 55 62 ASN HB2 H 3.462 0.02 1 544 55 62 ASN HB3 H 3.000 0.02 1 545 55 62 ASN C C 175.774 0.2 1 546 55 62 ASN CA C 56.176 0.2 1 547 55 62 ASN CB C 37.160 0.2 1 548 55 62 ASN N N 116.271 0.2 1 549 56 63 ASP H H 8.193 0.02 1 550 56 63 ASP HA H 4.809 0.02 1 551 56 63 ASP HB2 H 2.300 0.02 1 552 56 63 ASP HB3 H 2.796 0.02 1 553 56 63 ASP C C 176.099 0.2 1 554 56 63 ASP CA C 56.572 0.2 1 555 56 63 ASP CB C 41.146 0.2 1 556 56 63 ASP N N 123.852 0.2 1 557 57 64 ARG H H 9.007 0.02 1 558 57 64 ARG HA H 4.842 0.02 1 559 57 64 ARG HB2 H 1.769 0.02 2 560 57 64 ARG HB3 H 1.769 0.02 2 561 57 64 ARG HG2 H 1.836 0.02 2 562 57 64 ARG HG3 H 1.836 0.02 2 563 57 64 ARG HD2 H 3.140 0.02 2 564 57 64 ARG HD3 H 3.140 0.02 2 565 57 64 ARG C C 176.294 0.2 1 566 57 64 ARG CA C 55.443 0.2 1 567 57 64 ARG CB C 31.853 0.2 1 568 57 64 ARG CG C 29.223 0.2 1 569 57 64 ARG CD C 43.610 0.2 1 570 57 64 ARG N N 122.989 0.2 1 571 58 65 VAL H H 9.013 0.02 1 572 58 65 VAL HA H 3.839 0.02 1 573 58 65 VAL HB H 1.769 0.02 1 574 58 65 VAL HG1 H 0.644 0.02 1 575 58 65 VAL HG2 H 0.578 0.02 1 576 58 65 VAL C C 173.692 0.2 1 577 58 65 VAL CA C 62.901 0.2 1 578 58 65 VAL CB C 31.853 0.2 1 579 58 65 VAL CG1 C 21.422 0.2 1 580 58 65 VAL CG2 C 22.249 0.2 1 581 58 65 VAL N N 123.053 0.2 1 582 59 66 ALA H H 9.120 0.02 1 583 59 66 ALA HA H 4.376 0.02 1 584 59 66 ALA HB H 1.122 0.02 1 585 59 66 ALA C C 179.274 0.2 1 586 59 66 ALA CA C 53.344 0.2 1 587 59 66 ALA CB C 20.274 0.2 1 588 59 66 ALA N N 131.013 0.2 1 589 60 67 MET H H 7.819 0.02 1 590 60 67 MET HA H 5.132 0.02 1 591 60 67 MET HB2 H 1.653 0.02 1 592 60 67 MET HB3 H 1.881 0.02 1 593 60 67 MET HG2 H 2.252 0.02 1 594 60 67 MET HG3 H 2.149 0.02 1 595 60 67 MET C C 174.413 0.2 1 596 60 67 MET CA C 55.316 0.2 1 597 60 67 MET CB C 38.855 0.2 1 598 60 67 MET CG C 32.055 0.2 1 599 60 67 MET N N 116.136 0.2 1 600 61 68 VAL H H 8.270 0.02 1 601 61 68 VAL HA H 4.386 0.02 1 602 61 68 VAL HB H 1.660 0.02 1 603 61 68 VAL HG1 H 0.687 0.02 2 604 61 68 VAL HG2 H 0.533 0.02 2 605 61 68 VAL C C 175.435 0.2 1 606 61 68 VAL CA C 61.656 0.2 1 607 61 68 VAL CB C 34.591 0.2 1 608 61 68 VAL CG1 C 21.363 0.2 1 609 61 68 VAL CG2 C 20.649 0.2 1 610 61 68 VAL N N 120.584 0.2 1 611 62 69 ASN H H 9.771 0.02 1 612 62 69 ASN HA H 4.384 0.02 1 613 62 69 ASN HB2 H 3.000 0.02 1 614 62 69 ASN HB3 H 2.843 0.02 1 615 62 69 ASN C C 174.913 0.2 1 616 62 69 ASN CA C 54.497 0.2 1 617 62 69 ASN CB C 37.235 0.2 1 618 62 69 ASN N N 126.533 0.2 1 619 63 70 GLY H H 8.437 0.02 1 620 63 70 GLY HA2 H 4.045 0.02 1 621 63 70 GLY HA3 H 3.737 0.02 1 622 63 70 GLY C C 173.440 0.2 1 623 63 70 GLY CA C 45.864 0.2 1 624 63 70 GLY N N 102.139 0.2 1 625 64 71 VAL H H 7.886 0.02 1 626 64 71 VAL HA H 4.108 0.02 1 627 64 71 VAL HB H 2.039 0.02 1 628 64 71 VAL HG1 H 1.070 0.02 2 629 64 71 VAL HG2 H 0.890 0.02 2 630 64 71 VAL C C 175.712 0.2 1 631 64 71 VAL CA C 61.317 0.2 1 632 64 71 VAL CB C 32.930 0.2 1 633 64 71 VAL CG1 C 21.303 0.2 1 634 64 71 VAL CG2 C 21.303 0.2 1 635 64 71 VAL N N 122.719 0.2 1 636 65 72 SER H H 8.871 0.02 1 637 65 72 SER HA H 4.408 0.02 1 638 65 72 SER HB2 H 4.009 0.02 2 639 65 72 SER HB3 H 3.851 0.02 2 640 65 72 SER C C 175.499 0.2 1 641 65 72 SER CA C 59.332 0.2 1 642 65 72 SER CB C 63.873 0.2 1 643 65 72 SER N N 121.710 0.2 1 644 66 73 MET H H 7.702 0.02 1 645 66 73 MET HA H 5.056 0.02 1 646 66 73 MET HB2 H 2.177 0.02 1 647 66 73 MET HB3 H 1.807 0.02 1 648 66 73 MET HG2 H 2.591 0.02 2 649 66 73 MET HG3 H 2.591 0.02 2 650 66 73 MET C C 176.243 0.2 1 651 66 73 MET CA C 52.701 0.2 1 652 66 73 MET CB C 33.043 0.2 1 653 66 73 MET CG C 32.908 0.2 1 654 66 73 MET N N 122.698 0.2 1 655 67 74 ASP H H 7.979 0.02 1 656 67 74 ASP HA H 4.459 0.02 1 657 67 74 ASP HB2 H 2.518 0.02 2 658 67 74 ASP HB3 H 2.462 0.02 2 659 67 74 ASP C C 174.957 0.2 1 660 67 74 ASP CA C 55.343 0.2 1 661 67 74 ASP CB C 41.060 0.2 1 662 67 74 ASP N N 123.435 0.2 1 663 68 75 ASN H H 9.249 0.02 1 664 68 75 ASN HA H 4.176 0.02 1 665 68 75 ASN HB2 H 3.056 0.02 2 666 68 75 ASN HB3 H 2.379 0.02 2 667 68 75 ASN C C 174.464 0.2 1 668 68 75 ASN CA C 54.012 0.2 1 669 68 75 ASN CB C 37.955 0.2 1 670 68 75 ASN N N 125.759 0.2 1 671 69 76 VAL H H 8.491 0.02 1 672 69 76 VAL HA H 4.571 0.02 1 673 69 76 VAL HB H 2.222 0.02 1 674 69 76 VAL HG1 H 0.748 0.02 1 675 69 76 VAL HG2 H 0.989 0.02 1 676 69 76 VAL C C 176.526 0.2 1 677 69 76 VAL CA C 59.363 0.2 1 678 69 76 VAL CB C 35.031 0.2 1 679 69 76 VAL CG1 C 19.792 0.2 1 680 69 76 VAL CG2 C 17.831 0.2 1 681 69 76 VAL N N 111.818 0.2 1 682 70 77 GLU H H 8.705 0.02 1 683 70 77 GLU HA H 4.386 0.02 1 684 70 77 GLU HB2 H 2.267 0.02 2 685 70 77 GLU HB3 H 2.267 0.02 2 686 70 77 GLU HG2 H 2.161 0.02 2 687 70 77 GLU HG3 H 2.161 0.02 2 688 70 77 GLU C C 177.841 0.2 1 689 70 77 GLU CA C 56.485 0.2 1 690 70 77 GLU CB C 30.632 0.2 1 691 70 77 GLU CG C 37.847 0.2 1 692 70 77 GLU N N 120.009 0.2 1 693 71 78 HIS H H 10.591 0.02 1 694 71 78 HIS HA H 3.920 0.02 1 695 71 78 HIS HB2 H 3.186 0.02 2 696 71 78 HIS HB3 H 3.186 0.02 2 697 71 78 HIS HD2 H 6.578 0.02 1 698 71 78 HIS C C 177.469 0.2 1 699 71 78 HIS CA C 62.249 0.2 1 700 71 78 HIS CB C 29.638 0.2 1 701 71 78 HIS CD2 C 117.893 0.2 1 702 71 78 HIS N N 126.122 0.2 1 703 72 79 ALA H H 9.673 0.02 1 704 72 79 ALA HA H 3.974 0.02 1 705 72 79 ALA HB H 1.464 0.02 1 706 72 79 ALA C C 180.015 0.2 1 707 72 79 ALA CA C 54.907 0.2 1 708 72 79 ALA CB C 18.527 0.2 1 709 72 79 ALA N N 117.058 0.2 1 710 73 80 PHE H H 7.366 0.02 1 711 73 80 PHE HA H 4.218 0.02 1 712 73 80 PHE HB2 H 3.325 0.02 2 713 73 80 PHE HB3 H 3.325 0.02 2 714 73 80 PHE HD1 H 7.285 0.02 3 715 73 80 PHE HD2 H 7.285 0.02 3 716 73 80 PHE HE1 H 7.285 0.02 3 717 73 80 PHE HE2 H 7.285 0.02 3 718 73 80 PHE C C 177.619 0.2 1 719 73 80 PHE CA C 61.207 0.2 1 720 73 80 PHE CB C 39.634 0.2 1 721 73 80 PHE N N 118.673 0.2 1 722 74 81 ALA H H 7.319 0.02 1 723 74 81 ALA HA H 3.734 0.02 1 724 74 81 ALA HB H 1.339 0.02 1 725 74 81 ALA C C 178.844 0.2 1 726 74 81 ALA CA C 55.575 0.2 1 727 74 81 ALA CB C 19.597 0.2 1 728 74 81 ALA N N 122.314 0.2 1 729 75 82 VAL H H 7.752 0.02 1 730 75 82 VAL HA H 3.287 0.02 1 731 75 82 VAL HB H 1.948 0.02 1 732 75 82 VAL HG1 H 0.871 0.02 2 733 75 82 VAL HG2 H 0.732 0.02 2 734 75 82 VAL C C 179.036 0.2 1 735 75 82 VAL CA C 66.872 0.2 1 736 75 82 VAL CB C 32.416 0.2 1 737 75 82 VAL CG1 C 21.205 0.2 1 738 75 82 VAL CG2 C 22.855 0.2 1 739 75 82 VAL N N 116.094 0.2 1 740 76 83 GLN H H 7.774 0.02 1 741 76 83 GLN HA H 3.619 0.02 1 742 76 83 GLN HB2 H 1.571 0.02 1 743 76 83 GLN HB3 H 1.608 0.02 1 744 76 83 GLN HG2 H 1.951 0.02 2 745 76 83 GLN HG3 H 1.951 0.02 2 746 76 83 GLN C C 178.975 0.2 1 747 76 83 GLN CA C 57.758 0.2 1 748 76 83 GLN CB C 33.390 0.2 1 749 76 83 GLN CG C 33.044 0.2 1 750 76 83 GLN N N 117.173 0.2 1 751 78 85 LEU H H 7.525 0.02 1 752 78 85 LEU HA H 3.848 0.02 1 753 78 85 LEU HB2 H 1.639 0.02 2 754 78 85 LEU HB3 H 1.639 0.02 2 755 78 85 LEU HG H 1.546 0.02 1 756 78 85 LEU HD1 H 0.613 0.02 1 757 78 85 LEU HD2 H 0.509 0.02 1 758 78 85 LEU C C 179.031 0.2 1 759 78 85 LEU CA C 58.155 0.2 1 760 78 85 LEU CB C 41.567 0.2 1 761 78 85 LEU CG C 27.140 0.2 1 762 78 85 LEU CD1 C 24.917 0.2 1 763 78 85 LEU CD2 C 23.609 0.2 1 764 78 85 LEU N N 118.735 0.2 1 765 79 86 ARG H H 8.133 0.02 1 766 79 86 ARG HA H 4.082 0.02 1 767 79 86 ARG HB2 H 1.877 0.02 2 768 79 86 ARG HB3 H 1.877 0.02 2 769 79 86 ARG HG2 H 1.613 0.02 2 770 79 86 ARG HG3 H 1.613 0.02 2 771 79 86 ARG HD2 H 3.140 0.02 2 772 79 86 ARG HD3 H 3.140 0.02 2 773 79 86 ARG C C 178.174 0.2 1 774 79 86 ARG CA C 59.391 0.2 1 775 79 86 ARG CB C 30.363 0.2 1 776 79 86 ARG CG C 27.138 0.2 1 777 79 86 ARG CD C 43.610 0.2 1 778 79 86 ARG N N 119.451 0.2 1 779 80 87 LYS H H 7.787 0.02 1 780 80 87 LYS HA H 4.240 0.02 1 781 80 87 LYS HB2 H 1.802 0.02 2 782 80 87 LYS HB3 H 1.802 0.02 2 783 80 87 LYS HG2 H 1.427 0.02 2 784 80 87 LYS HG3 H 1.427 0.02 2 785 80 87 LYS HD2 H 1.536 0.02 2 786 80 87 LYS HD3 H 1.536 0.02 2 787 80 87 LYS HE2 H 2.878 0.02 2 788 80 87 LYS HE3 H 2.878 0.02 2 789 80 87 LYS C C 176.521 0.2 1 790 80 87 LYS CA C 56.666 0.2 1 791 80 87 LYS CB C 32.329 0.2 1 792 80 87 LYS CG C 24.952 0.2 1 793 80 87 LYS CD C 29.289 0.2 1 794 80 87 LYS CE C 41.923 0.2 1 795 80 87 LYS N N 115.450 0.2 1 796 81 88 SER H H 7.174 0.02 1 797 81 88 SER HA H 4.125 0.02 1 798 81 88 SER HB2 H 4.013 0.02 1 799 81 88 SER HB3 H 3.938 0.02 1 800 81 88 SER C C 175.129 0.2 1 801 81 88 SER CA C 60.092 0.2 1 802 81 88 SER CB C 64.019 0.2 1 803 81 88 SER N N 114.382 0.2 1 804 82 89 GLY H H 8.451 0.02 1 805 82 89 GLY HA2 H 4.006 0.02 2 806 82 89 GLY HA3 H 4.006 0.02 2 807 82 89 GLY C C 174.200 0.2 1 808 82 89 GLY CA C 45.365 0.2 1 809 82 89 GLY N N 111.314 0.2 1 810 83 90 LYS H H 8.598 0.02 1 811 83 90 LYS HA H 3.912 0.02 1 812 83 90 LYS HB2 H 1.807 0.02 2 813 83 90 LYS HB3 H 1.807 0.02 2 814 83 90 LYS HG2 H 1.427 0.02 2 815 83 90 LYS HG3 H 1.427 0.02 2 816 83 90 LYS HD2 H 1.670 0.02 2 817 83 90 LYS HD3 H 1.670 0.02 2 818 83 90 LYS HE2 H 2.964 0.02 2 819 83 90 LYS HE3 H 2.964 0.02 2 820 83 90 LYS C C 175.596 0.2 1 821 83 90 LYS CA C 58.785 0.2 1 822 83 90 LYS CB C 33.148 0.2 1 823 83 90 LYS CG C 24.952 0.2 1 824 83 90 LYS CD C 29.425 0.2 1 825 83 90 LYS CE C 42.152 0.2 1 826 83 90 LYS N N 121.017 0.2 1 827 84 91 ASN H H 7.897 0.02 1 828 84 91 ASN HA H 5.796 0.02 1 829 84 91 ASN HB2 H 2.550 0.02 2 830 84 91 ASN HB3 H 2.388 0.02 2 831 84 91 ASN C C 173.541 0.2 1 832 84 91 ASN CA C 51.481 0.2 1 833 84 91 ASN CB C 41.757 0.2 1 834 84 91 ASN N N 113.608 0.2 1 835 85 92 ALA H H 8.635 0.02 1 836 85 92 ALA HA H 4.687 0.02 1 837 85 92 ALA HB H 0.457 0.02 1 838 85 92 ALA C C 175.070 0.2 1 839 85 92 ALA CA C 50.939 0.2 1 840 85 92 ALA CB C 20.662 0.2 1 841 85 92 ALA N N 122.562 0.2 1 842 86 93 LYS H H 8.456 0.02 1 843 86 93 LYS HA H 4.938 0.02 1 844 86 93 LYS HB2 H 1.571 0.02 1 845 86 93 LYS HB3 H 1.608 0.02 1 846 86 93 LYS HG2 H 1.231 0.02 1 847 86 93 LYS HG3 H 1.150 0.02 1 848 86 93 LYS HD2 H 1.536 0.02 2 849 86 93 LYS HD3 H 1.536 0.02 2 850 86 93 LYS HE2 H 2.799 0.02 2 851 86 93 LYS HE3 H 2.799 0.02 2 852 86 93 LYS C C 175.865 0.2 1 853 86 93 LYS CA C 55.189 0.2 1 854 86 93 LYS CB C 33.390 0.2 1 855 86 93 LYS CG C 25.059 0.2 1 856 86 93 LYS CD C 29.289 0.2 1 857 86 93 LYS CE C 41.979 0.2 1 858 86 93 LYS N N 123.705 0.2 1 859 87 94 ILE H H 9.373 0.02 1 860 87 94 ILE HA H 4.726 0.02 1 861 87 94 ILE HB H 1.620 0.02 1 862 87 94 ILE HG12 H 1.270 0.02 2 863 87 94 ILE HG13 H 1.270 0.02 2 864 87 94 ILE HG2 H 0.740 0.02 1 865 87 94 ILE HD1 H 0.387 0.02 1 866 87 94 ILE C C 174.244 0.2 1 867 87 94 ILE CA C 59.831 0.2 1 868 87 94 ILE CB C 40.830 0.2 1 869 87 94 ILE CG1 C 27.333 0.2 1 870 87 94 ILE CG2 C 17.747 0.2 1 871 87 94 ILE CD1 C 13.001 0.2 1 872 87 94 ILE N N 129.428 0.2 1 873 88 95 THR H H 8.622 0.02 1 874 88 95 THR HA H 5.325 0.02 1 875 88 95 THR HB H 3.701 0.02 1 876 88 95 THR HG2 H 1.105 0.02 1 877 88 95 THR C C 174.577 0.2 1 878 88 95 THR CA C 61.881 0.2 1 879 88 95 THR CB C 70.073 0.2 1 880 88 95 THR CG2 C 21.644 0.2 1 881 88 95 THR N N 124.570 0.2 1 882 89 96 ILE H H 9.564 0.02 1 883 89 96 ILE HA H 5.569 0.02 1 884 89 96 ILE HB H 1.987 0.02 1 885 89 96 ILE HG12 H 1.209 0.02 1 886 89 96 ILE HG13 H 1.461 0.02 1 887 89 96 ILE HG2 H 0.807 0.02 1 888 89 96 ILE HD1 H 0.807 0.02 1 889 89 96 ILE C C 175.181 0.2 1 890 89 96 ILE CA C 57.110 0.2 1 891 89 96 ILE CB C 43.479 0.2 1 892 89 96 ILE CG1 C 26.365 0.2 1 893 89 96 ILE CG2 C 22.352 0.2 1 894 89 96 ILE CD1 C 16.875 0.2 1 895 89 96 ILE N N 121.244 0.2 1 896 90 97 ARG H H 9.229 0.02 1 897 90 97 ARG HA H 5.297 0.02 1 898 90 97 ARG HB2 H 1.620 0.02 2 899 90 97 ARG HB3 H 1.428 0.02 2 900 90 97 ARG HG2 H 1.345 0.02 2 901 90 97 ARG HG3 H 1.345 0.02 2 902 90 97 ARG HD2 H 2.744 0.02 1 903 90 97 ARG HD3 H 2.556 0.02 1 904 90 97 ARG C C 174.324 0.2 1 905 90 97 ARG CA C 54.947 0.2 1 906 90 97 ARG CB C 33.409 0.2 1 907 90 97 ARG CG C 28.296 0.2 1 908 90 97 ARG CD C 43.097 0.2 1 909 91 98 ARG H H 9.322 0.02 1 910 91 98 ARG HA H 5.037 0.02 1 911 91 98 ARG HB2 H 1.804 0.02 1 912 91 98 ARG HB3 H 1.748 0.02 1 913 91 98 ARG HG2 H 1.530 0.02 2 914 91 98 ARG HG3 H 1.530 0.02 2 915 91 98 ARG HD2 H 3.140 0.02 1 916 91 98 ARG HD3 H 2.855 0.02 1 917 91 98 ARG C C 174.513 0.2 1 918 91 98 ARG CA C 54.660 0.2 1 919 91 98 ARG CB C 35.277 0.2 1 920 91 98 ARG CG C 24.801 0.2 1 921 91 98 ARG CD C 43.434 0.2 1 922 91 98 ARG N N 125.492 0.2 1 923 92 99 LYS H H 8.640 0.02 1 924 92 99 LYS HA H 3.854 0.02 1 925 92 99 LYS HB2 H 1.248 0.02 2 926 92 99 LYS HB3 H 1.248 0.02 2 927 92 99 LYS HG2 H 0.509 0.02 1 928 92 99 LYS HG3 H 0.735 0.02 1 929 92 99 LYS HD2 H 1.113 0.02 2 930 92 99 LYS HD3 H 1.025 0.02 2 931 92 99 LYS HE2 H 2.516 0.02 2 932 92 99 LYS HE3 H 2.477 0.02 2 933 92 99 LYS C C 175.800 0.2 1 934 92 99 LYS CA C 56.785 0.2 1 935 92 99 LYS CB C 32.469 0.2 1 936 92 99 LYS CG C 24.328 0.2 1 937 92 99 LYS CD C 28.989 0.2 1 938 92 99 LYS CE C 41.745 0.2 1 939 93 100 LYS H H 8.208 0.02 1 940 93 100 LYS HA H 4.131 0.02 1 941 93 100 LYS HB2 H 2.177 0.02 2 942 93 100 LYS HB3 H 2.039 0.02 2 943 93 100 LYS C C 181.464 0.2 1 944 93 100 LYS CA C 57.794 0.2 1 945 93 100 LYS CB C 32.933 0.2 1 946 93 100 LYS N N 131.484 0.2 1 stop_ save_