data_16871 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second PDZ domain from human zonula occludens-1: A dimeric form with 3D domain swapping ; _BMRB_accession_number 16871 _BMRB_flat_file_name bmr16871.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Ji Peng . . 2 wu Jiawen . . 3 Zhang Jiahai . . 4 Yang Yinshan . . 5 wu Jihui . . 6 Shi Yunyu . . 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" 351 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-05 original author . stop_ _Original_release_date 2011-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the second PDZ domain of Zonula Occludens 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21387411 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ji Peng . . 2 Yang Guang . . 3 Zhang Jiahai . . 4 Wu Jiawen . . 5 Chen Zhengjun . . 6 Gong Qingguo . . 7 Wu Jihui . . 8 Shi Yunyu . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 79 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1342 _Page_last 1346 _Year 2011 _Details . loop_ _Keyword 'domain swapping' NMR PDZ TER 'tight junction' ZO1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ZO-1 PDZ2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ZO-1 PDZ2' $PDZ2 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_PDZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ZO-1 PDZ2' _Molecular_mass 2507.023 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; TKVTLVKSRKNEEYGLRLAS HIFVKEISQDSLAARDGNIQ EGDVVLKINGTVTENMSLTD AKTLIERSKGKLKMVVQRDE LEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LYS 3 VAL 4 THR 5 LEU 6 VAL 7 LYS 8 SER 9 ARG 10 LYS 11 ASN 12 GLU 13 GLU 14 TYR 15 GLY 16 LEU 17 ARG 18 LEU 19 ALA 20 SER 21 HIS 22 ILE 23 PHE 24 VAL 25 LYS 26 GLU 27 ILE 28 SER 29 GLN 30 ASP 31 SER 32 LEU 33 ALA 34 ALA 35 ARG 36 ASP 37 GLY 38 ASN 39 ILE 40 GLN 41 GLU 42 GLY 43 ASP 44 VAL 45 VAL 46 LEU 47 LYS 48 ILE 49 ASN 50 GLY 51 THR 52 VAL 53 THR 54 GLU 55 ASN 56 MET 57 SER 58 LEU 59 THR 60 ASP 61 ALA 62 LYS 63 THR 64 LEU 65 ILE 66 GLU 67 ARG 68 SER 69 LYS 70 GLY 71 LYS 72 LEU 73 LYS 74 MET 75 VAL 76 VAL 77 GLN 78 ARG 79 ASP 80 GLU 81 LEU 82 GLU 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS 88 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JWE "Solution Structure Of The Second Pdz Domain From Human Zonula Occludens-1: A Dimeric Form With 3d Domain Swapping" 100.00 88 100.00 100.00 8.72e-55 PDB 2RCZ "Structure Of The Second Pdz Domain Of Zo-1" 90.91 81 98.75 100.00 7.29e-48 PDB 3CYY "The Crystal Structure Of Zo-1 Pdz2 In Complex With The Cx43 Peptide" 90.91 92 98.75 98.75 1.12e-47 GB EAW51509 "tight junction protein 1 (zona occludens 1), isoform CRA_d [Homo sapiens]" 90.91 383 100.00 100.00 1.12e-45 REF XP_004320454 "PREDICTED: tight junction protein ZO-1-like [Tursiops truncatus]" 90.91 1755 100.00 100.00 5.72e-42 REF XP_005193388 "PREDICTED: tight junction protein ZO-1-like [Bos taurus]" 90.91 261 100.00 100.00 1.10e-47 REF XP_009874121 "PREDICTED: tight junction protein ZO-1-like, partial [Apaloderma vittatum]" 90.91 370 98.75 98.75 1.31e-45 REF XP_009922511 "PREDICTED: tight junction protein ZO-1-like, partial [Haliaeetus albicilla]" 90.91 324 98.75 98.75 8.01e-46 REF XP_010151333 "PREDICTED: tight junction protein ZO-1-like, partial [Eurypyga helias]" 90.91 370 98.75 98.75 1.18e-45 TPG DAA17568 "TPA: tight junction protein 3-like [Bos taurus]" 78.41 159 98.55 100.00 1.76e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDZ2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PDZ2 'recombinant technology' . Escherichia coli . pET22b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ2 . mM 0.8 1 '[U-99% 13C; U-99% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ2 . mM 0.8 1 '[U-99% 13C; U-99% 15N]' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ2 . mM 0.4 0.5 '[U-99% 13C; U-99% 15N]' $PDZ2 . mM 0.5 0.8 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PDZ2 . mM 0.5 0.8 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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 3.112 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2003.027.13.05 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_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . 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_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_13C-Filtered_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 13C-Filtered NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ZO-1 PDZ2' _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 THR HA H 4.481 0.002 1 2 1 1 THR HB H 3.795 0.008 1 3 1 1 THR HG2 H 1.061 0.002 1 4 1 1 THR C C 172.388 0.000 1 5 1 1 THR CA C 62.668 0.066 1 6 1 1 THR CB C 71.101 0.064 1 7 1 1 THR CG2 C 21.100 0.010 1 8 2 2 LYS H H 8.652 0.006 1 9 2 2 LYS HA H 4.936 0.014 1 10 2 2 LYS HB2 H 1.796 0.000 2 11 2 2 LYS HB3 H 1.727 0.006 2 12 2 2 LYS HD2 H 1.643 0.000 2 13 2 2 LYS HD3 H 1.643 0.000 2 14 2 2 LYS HE2 H 2.890 0.000 2 15 2 2 LYS HE3 H 2.890 0.000 2 16 2 2 LYS HG2 H 1.453 0.007 2 17 2 2 LYS HG3 H 1.294 0.001 2 18 2 2 LYS C C 175.326 0.104 1 19 2 2 LYS CA C 56.121 0.049 1 20 2 2 LYS CB C 33.230 0.047 1 21 2 2 LYS CD C 29.420 0.000 1 22 2 2 LYS CE C 41.963 0.000 1 23 2 2 LYS CG C 25.151 0.000 1 24 2 2 LYS N N 127.242 0.054 1 25 3 3 VAL H H 8.774 0.005 1 26 3 3 VAL HA H 4.351 0.005 1 27 3 3 VAL HB H 1.697 0.003 1 28 3 3 VAL HG1 H 0.798 0.002 2 29 3 3 VAL HG2 H 0.728 0.001 2 30 3 3 VAL C C 174.452 0.000 1 31 3 3 VAL CA C 61.354 0.131 1 32 3 3 VAL CB C 35.695 0.065 1 33 3 3 VAL CG1 C 21.022 0.157 2 34 3 3 VAL CG2 C 21.190 0.055 2 35 3 3 VAL N N 124.462 0.077 1 36 4 4 THR H H 8.764 0.005 1 37 4 4 THR HA H 5.159 0.006 1 38 4 4 THR HB H 3.933 0.004 1 39 4 4 THR HG2 H 0.978 0.009 1 40 4 4 THR C C 173.502 0.004 1 41 4 4 THR CA C 61.666 0.130 1 42 4 4 THR CB C 70.371 0.176 1 43 4 4 THR CG2 C 21.875 0.000 1 44 4 4 THR N N 123.809 0.076 1 45 5 5 LEU H H 9.127 0.008 1 46 5 5 LEU HA H 4.832 0.006 1 47 5 5 LEU HB2 H 1.896 0.003 2 48 5 5 LEU HB3 H 1.312 0.003 2 49 5 5 LEU HD1 H 0.782 0.002 2 50 5 5 LEU HD2 H 0.765 0.002 2 51 5 5 LEU HG H 1.488 0.001 1 52 5 5 LEU C C 175.044 0.049 1 53 5 5 LEU CA C 53.063 0.072 1 54 5 5 LEU CB C 43.850 0.074 1 55 5 5 LEU CD1 C 25.978 0.182 2 56 5 5 LEU CD2 C 23.320 0.238 2 57 5 5 LEU CG C 26.403 0.000 1 58 5 5 LEU N N 126.549 0.056 1 59 6 6 VAL H H 8.644 0.005 1 60 6 6 VAL HA H 4.664 0.007 1 61 6 6 VAL HB H 1.925 0.003 1 62 6 6 VAL HG1 H 0.863 0.003 2 63 6 6 VAL HG2 H 0.846 0.002 2 64 6 6 VAL C C 175.866 0.923 1 65 6 6 VAL CA C 61.327 0.152 1 66 6 6 VAL CB C 34.320 0.053 1 67 6 6 VAL CG1 C 21.058 0.038 2 68 6 6 VAL CG2 C 21.225 0.037 2 69 6 6 VAL N N 122.859 0.054 1 70 7 7 LYS H H 8.402 0.006 1 71 7 7 LYS HA H 4.280 0.001 1 72 7 7 LYS HB2 H 1.814 0.005 2 73 7 7 LYS HB3 H 1.521 0.007 2 74 7 7 LYS HD2 H 1.389 0.001 2 75 7 7 LYS HD3 H 1.341 0.000 2 76 7 7 LYS HE2 H 2.272 0.004 2 77 7 7 LYS HE3 H 2.144 0.003 2 78 7 7 LYS HG2 H 1.165 0.003 2 79 7 7 LYS HG3 H 0.912 0.007 2 80 7 7 LYS C C 176.835 0.051 1 81 7 7 LYS CA C 56.984 0.154 1 82 7 7 LYS CB C 33.853 0.169 1 83 7 7 LYS CD C 30.069 0.000 1 84 7 7 LYS CE C 41.682 0.000 1 85 7 7 LYS CG C 25.776 0.000 1 86 7 7 LYS N N 126.113 0.060 1 87 8 8 SER H H 9.575 0.012 1 88 8 8 SER HA H 4.559 0.000 1 89 8 8 SER HB2 H 4.026 0.000 2 90 8 8 SER HB3 H 3.872 0.000 2 91 8 8 SER C C 174.454 0.000 1 92 8 8 SER CA C 59.172 0.141 1 93 8 8 SER CB C 65.055 0.101 1 94 8 8 SER N N 121.132 0.052 1 95 9 9 ARG H H 8.024 0.003 1 96 9 9 ARG HA H 4.502 0.000 1 97 9 9 ARG HB2 H 1.911 0.003 2 98 9 9 ARG HB3 H 1.628 0.007 2 99 9 9 ARG HD2 H 3.144 0.001 2 100 9 9 ARG HD3 H 3.144 0.001 2 101 9 9 ARG HG2 H 1.549 0.011 2 102 9 9 ARG HG3 H 1.549 0.011 2 103 9 9 ARG C C 176.755 0.000 1 104 9 9 ARG CA C 55.179 0.031 1 105 9 9 ARG CB C 32.129 0.042 1 106 9 9 ARG CD C 43.197 0.125 1 107 9 9 ARG CG C 26.908 0.007 1 108 9 9 ARG N N 120.204 0.056 1 109 10 10 LYS H H 8.945 0.000 1 110 10 10 LYS HA H 3.957 0.002 1 111 10 10 LYS HB2 H 1.726 0.009 2 112 10 10 LYS HB3 H 1.726 0.009 2 113 10 10 LYS HD2 H 1.657 0.000 2 114 10 10 LYS HD3 H 1.657 0.000 2 115 10 10 LYS HE2 H 2.958 0.000 2 116 10 10 LYS HE3 H 2.958 0.000 2 117 10 10 LYS HG2 H 1.413 0.006 2 118 10 10 LYS HG3 H 1.413 0.006 2 119 10 10 LYS CA C 58.748 0.139 1 120 10 10 LYS CB C 32.359 0.052 1 121 10 10 LYS CD C 29.130 0.000 1 122 10 10 LYS CE C 42.100 0.000 1 123 10 10 LYS CG C 24.908 0.000 1 124 10 10 LYS N N 126.867 0.000 1 125 11 11 ASN H H 8.211 0.007 1 126 11 11 ASN HA H 4.504 0.004 1 127 11 11 ASN HB2 H 2.823 0.001 2 128 11 11 ASN HB3 H 2.823 0.001 2 129 11 11 ASN HD21 H 7.504 0.011 2 130 11 11 ASN HD22 H 6.784 0.009 2 131 11 11 ASN C C 174.874 0.000 1 132 11 11 ASN CA C 53.324 0.088 1 133 11 11 ASN CB C 37.235 0.047 1 134 11 11 ASN N N 114.490 0.088 1 135 11 11 ASN ND2 N 111.676 0.241 1 136 12 12 GLU H H 7.733 0.005 1 137 12 12 GLU HA H 4.148 0.005 1 138 12 12 GLU HB2 H 1.936 0.008 2 139 12 12 GLU HB3 H 1.792 0.013 2 140 12 12 GLU HG2 H 2.195 0.001 2 141 12 12 GLU HG3 H 2.195 0.001 2 142 12 12 GLU C C 175.407 0.002 1 143 12 12 GLU CA C 56.661 0.061 1 144 12 12 GLU CB C 31.185 0.101 1 145 12 12 GLU CG C 36.861 0.000 1 146 12 12 GLU N N 120.365 0.048 1 147 13 13 GLU H H 8.419 0.005 1 148 13 13 GLU HA H 4.371 0.007 1 149 13 13 GLU HB2 H 2.057 0.001 2 150 13 13 GLU HB3 H 1.784 0.003 2 151 13 13 GLU HG2 H 2.220 0.011 2 152 13 13 GLU HG3 H 2.220 0.011 2 153 13 13 GLU C C 177.297 0.000 1 154 13 13 GLU CA C 54.348 0.103 1 155 13 13 GLU CB C 31.355 0.029 1 156 13 13 GLU CG C 35.579 0.000 1 157 13 13 GLU N N 120.104 0.059 1 158 14 14 TYR H H 8.716 0.006 1 159 14 14 TYR HA H 4.352 0.007 1 160 14 14 TYR HB2 H 3.008 0.003 2 161 14 14 TYR HB3 H 2.817 0.005 2 162 14 14 TYR HD1 H 6.972 0.003 3 163 14 14 TYR HD2 H 6.972 0.003 3 164 14 14 TYR HE1 H 6.611 0.005 3 165 14 14 TYR HE2 H 6.611 0.005 3 166 14 14 TYR C C 177.275 0.000 1 167 14 14 TYR CA C 62.150 0.102 1 168 14 14 TYR CB C 37.716 0.251 1 169 14 14 TYR N N 120.622 0.061 1 170 15 15 GLY H H 8.439 0.007 1 171 15 15 GLY HA2 H 4.569 0.007 2 172 15 15 GLY HA3 H 3.733 0.003 2 173 15 15 GLY C C 173.591 0.034 1 174 15 15 GLY CA C 45.535 0.065 1 175 15 15 GLY N N 101.859 0.092 1 176 16 16 LEU H H 7.130 0.006 1 177 16 16 LEU HA H 4.575 0.003 1 178 16 16 LEU HB2 H 1.647 0.002 2 179 16 16 LEU HB3 H 0.976 0.001 2 180 16 16 LEU HD1 H 0.604 0.003 2 181 16 16 LEU HD2 H 0.622 0.002 2 182 16 16 LEU HG H 1.332 0.003 1 183 16 16 LEU C C 175.560 0.000 1 184 16 16 LEU CA C 53.833 0.107 1 185 16 16 LEU CB C 44.004 0.154 1 186 16 16 LEU CD1 C 26.237 0.040 2 187 16 16 LEU CD2 C 25.095 0.062 2 188 16 16 LEU CG C 26.395 0.000 1 189 16 16 LEU N N 116.319 0.056 1 190 17 17 ARG H H 8.495 0.005 1 191 17 17 ARG HA H 4.684 0.006 1 192 17 17 ARG HB2 H 1.777 0.005 2 193 17 17 ARG HB3 H 1.728 0.000 2 194 17 17 ARG HD2 H 3.073 0.006 2 195 17 17 ARG HD3 H 3.073 0.006 2 196 17 17 ARG HG2 H 1.617 0.008 2 197 17 17 ARG HG3 H 1.350 0.004 2 198 17 17 ARG C C 175.243 0.013 1 199 17 17 ARG CA C 55.129 0.188 1 200 17 17 ARG CB C 31.035 0.074 1 201 17 17 ARG CD C 43.586 0.000 1 202 17 17 ARG CG C 26.970 0.000 1 203 17 17 ARG N N 124.711 0.076 1 204 18 18 LEU H H 8.675 0.006 1 205 18 18 LEU HA H 4.743 0.006 1 206 18 18 LEU HB2 H 1.591 0.002 2 207 18 18 LEU HB3 H 1.165 0.006 2 208 18 18 LEU HD1 H 0.629 0.007 2 209 18 18 LEU HD2 H 0.497 0.002 2 210 18 18 LEU HG H 1.528 0.000 1 211 18 18 LEU C C 174.597 0.000 1 212 18 18 LEU CA C 53.373 0.086 1 213 18 18 LEU CB C 43.721 0.072 1 214 18 18 LEU CD1 C 25.284 0.035 2 215 18 18 LEU CD2 C 22.294 0.017 2 216 18 18 LEU CG C 25.624 0.000 1 217 18 18 LEU N N 125.555 0.083 1 218 19 19 ALA H H 8.387 0.007 1 219 19 19 ALA HA H 4.561 0.006 1 220 19 19 ALA HB H 0.790 0.003 1 221 19 19 ALA C C 174.263 0.033 1 222 19 19 ALA CA C 51.142 0.092 1 223 19 19 ALA CB C 24.150 0.024 1 224 19 19 ALA N N 122.868 0.073 1 225 20 20 SER H H 8.778 0.007 1 226 20 20 SER HA H 6.018 0.003 1 227 20 20 SER HB2 H 4.063 0.006 2 228 20 20 SER HB3 H 3.553 0.006 2 229 20 20 SER C C 174.760 0.000 1 230 20 20 SER CA C 56.898 0.092 1 231 20 20 SER CB C 67.757 0.052 1 232 20 20 SER N N 111.973 0.061 1 233 21 21 HIS H H 9.263 0.006 1 234 21 21 HIS HA H 5.436 0.004 1 235 21 21 HIS HB2 H 3.125 0.000 2 236 21 21 HIS HB3 H 3.125 0.000 2 237 21 21 HIS HD2 H 7.164 0.013 1 238 21 21 HIS C C 174.353 0.017 1 239 21 21 HIS CA C 53.247 0.000 1 240 21 21 HIS CB C 33.486 0.000 1 241 21 21 HIS N N 118.668 0.055 1 242 22 22 ILE H H 8.394 0.007 1 243 22 22 ILE HA H 4.957 0.004 1 244 22 22 ILE HB H 1.922 0.003 1 245 22 22 ILE HD1 H 0.629 0.000 1 246 22 22 ILE HG12 H 1.798 0.003 2 247 22 22 ILE HG13 H 1.279 0.002 2 248 22 22 ILE HG2 H 0.832 0.000 1 249 22 22 ILE C C 174.444 0.000 1 250 22 22 ILE CA C 57.495 0.079 1 251 22 22 ILE CB C 37.835 0.132 1 252 22 22 ILE CD1 C 9.606 0.019 1 253 22 22 ILE CG1 C 27.439 0.000 1 254 22 22 ILE CG2 C 19.636 0.000 1 255 22 22 ILE N N 121.501 0.081 1 256 23 23 PHE H H 9.244 0.004 1 257 23 23 PHE HA H 5.574 0.005 1 258 23 23 PHE HB2 H 2.831 0.003 2 259 23 23 PHE HB3 H 2.405 0.006 2 260 23 23 PHE HD1 H 6.643 0.004 3 261 23 23 PHE HD2 H 6.643 0.004 3 262 23 23 PHE HE1 H 6.870 0.010 3 263 23 23 PHE HE2 H 6.870 0.010 3 264 23 23 PHE HZ H 7.032 0.007 1 265 23 23 PHE C C 172.557 0.000 1 266 23 23 PHE CA C 54.682 0.062 1 267 23 23 PHE CB C 43.269 0.056 1 268 23 23 PHE N N 123.766 0.064 1 269 24 24 VAL H H 8.861 0.008 1 270 24 24 VAL HA H 3.604 0.006 1 271 24 24 VAL HB H 2.227 0.008 1 272 24 24 VAL HG1 H 0.679 0.003 2 273 24 24 VAL HG2 H 0.600 0.001 2 274 24 24 VAL C C 174.298 0.018 1 275 24 24 VAL CA C 62.941 0.238 1 276 24 24 VAL CB C 31.390 0.117 1 277 24 24 VAL CG1 C 21.107 0.000 2 278 24 24 VAL CG2 C 23.176 0.000 2 279 24 24 VAL N N 119.059 0.039 1 280 25 25 LYS H H 8.628 0.006 1 281 25 25 LYS HA H 4.253 0.006 1 282 25 25 LYS HB2 H 1.422 0.000 2 283 25 25 LYS HB3 H 1.146 0.004 2 284 25 25 LYS HD2 H 1.766 0.003 2 285 25 25 LYS HD3 H 1.371 0.003 2 286 25 25 LYS HE2 H 2.950 0.000 2 287 25 25 LYS HE3 H 2.950 0.000 2 288 25 25 LYS HG2 H 1.349 0.000 2 289 25 25 LYS HG3 H 1.316 0.000 2 290 25 25 LYS C C 175.628 0.001 1 291 25 25 LYS CA C 56.917 0.087 1 292 25 25 LYS CB C 33.627 0.093 1 293 25 25 LYS CD C 28.935 0.000 1 294 25 25 LYS CE C 42.176 0.000 1 295 25 25 LYS CG C 24.693 0.000 1 296 25 25 LYS N N 132.860 0.082 1 297 26 26 GLU H H 7.604 0.004 1 298 26 26 GLU HA H 4.601 0.003 1 299 26 26 GLU HB2 H 1.805 0.009 2 300 26 26 GLU HB3 H 1.805 0.009 2 301 26 26 GLU HG2 H 2.160 0.007 2 302 26 26 GLU HG3 H 2.023 0.000 2 303 26 26 GLU C C 173.514 0.004 1 304 26 26 GLU CA C 55.000 0.039 1 305 26 26 GLU CB C 34.656 0.036 1 306 26 26 GLU CG C 36.310 0.000 1 307 26 26 GLU N N 114.624 0.092 1 308 27 27 ILE H H 9.048 0.006 1 309 27 27 ILE HA H 4.760 0.005 1 310 27 27 ILE HB H 1.560 0.003 1 311 27 27 ILE HD1 H 0.560 0.003 1 312 27 27 ILE HG12 H 1.277 0.004 1 313 27 27 ILE HG13 H 1.277 0.004 1 314 27 27 ILE HG2 H 0.610 0.003 1 315 27 27 ILE C C 176.512 0.028 1 316 27 27 ILE CA C 59.657 0.110 1 317 27 27 ILE CB C 40.033 0.121 1 318 27 27 ILE CD1 C 14.720 0.000 1 319 27 27 ILE CG1 C 28.145 0.000 1 320 27 27 ILE CG2 C 17.943 0.000 1 321 27 27 ILE N N 124.762 0.057 1 322 28 28 SER H H 8.996 0.006 1 323 28 28 SER HA H 4.398 0.003 1 324 28 28 SER HB2 H 3.714 0.007 2 325 28 28 SER HB3 H 3.835 0.005 2 326 28 28 SER C C 175.696 0.000 1 327 28 28 SER CA C 58.741 0.103 1 328 28 28 SER CB C 63.736 0.031 1 329 28 28 SER N N 123.904 0.043 1 330 29 29 GLN H H 8.951 0.006 1 331 29 29 GLN HA H 3.964 0.003 1 332 29 29 GLN HB2 H 2.002 0.007 2 333 29 29 GLN HB3 H 2.002 0.007 2 334 29 29 GLN HE21 H 7.539 0.003 2 335 29 29 GLN HE22 H 6.815 0.004 2 336 29 29 GLN HG2 H 2.396 0.002 2 337 29 29 GLN HG3 H 2.396 0.002 2 338 29 29 GLN C C 176.077 0.013 1 339 29 29 GLN CA C 57.926 0.051 1 340 29 29 GLN CB C 28.732 0.104 1 341 29 29 GLN CG C 33.773 0.092 1 342 29 29 GLN N N 126.234 0.038 1 343 29 29 GLN NE2 N 111.976 0.221 1 344 30 30 ASP H H 8.902 0.005 1 345 30 30 ASP HA H 4.391 0.001 1 346 30 30 ASP HB2 H 2.891 0.002 2 347 30 30 ASP HB3 H 2.644 0.003 2 348 30 30 ASP C C 174.314 0.000 1 349 30 30 ASP CA C 55.577 0.087 1 350 30 30 ASP CB C 39.794 0.062 1 351 30 30 ASP N N 118.467 0.051 1 352 31 31 SER H H 7.227 0.003 1 353 31 31 SER HA H 4.581 0.003 1 354 31 31 SER HB2 H 3.926 0.003 2 355 31 31 SER HB3 H 3.742 0.002 2 356 31 31 SER C C 174.911 0.014 1 357 31 31 SER CA C 57.620 0.142 1 358 31 31 SER CB C 66.768 0.055 1 359 31 31 SER N N 112.070 0.057 1 360 32 32 LEU H H 8.628 0.007 1 361 32 32 LEU HA H 4.063 0.008 1 362 32 32 LEU HB2 H 1.950 0.008 2 363 32 32 LEU HB3 H 1.589 0.003 2 364 32 32 LEU HD1 H 0.905 0.005 2 365 32 32 LEU HD2 H 0.722 0.002 2 366 32 32 LEU HG H 1.618 0.004 1 367 32 32 LEU C C 179.900 0.066 1 368 32 32 LEU CA C 58.175 0.128 1 369 32 32 LEU CB C 42.711 0.062 1 370 32 32 LEU CD1 C 23.425 0.000 2 371 32 32 LEU CD2 C 26.137 0.000 2 372 32 32 LEU CG C 27.026 0.060 1 373 32 32 LEU N N 119.106 0.063 1 374 33 33 ALA H H 8.460 0.006 1 375 33 33 ALA HA H 4.038 0.004 1 376 33 33 ALA HB H 1.327 0.005 1 377 33 33 ALA C C 179.897 0.000 1 378 33 33 ALA CA C 55.251 0.063 1 379 33 33 ALA CB C 19.127 0.133 1 380 33 33 ALA N N 118.734 0.067 1 381 34 34 ALA H H 7.568 0.006 1 382 34 34 ALA HA H 4.029 0.002 1 383 34 34 ALA HB H 1.550 0.002 1 384 34 34 ALA C C 179.397 0.031 1 385 34 34 ALA CA C 55.003 0.033 1 386 34 34 ALA CB C 18.716 0.074 1 387 34 34 ALA N N 121.947 0.056 1 388 35 35 ARG H H 7.914 0.003 1 389 35 35 ARG HA H 4.029 0.001 1 390 35 35 ARG HB2 H 1.908 0.003 2 391 35 35 ARG HB3 H 1.795 0.000 2 392 35 35 ARG HD2 H 3.169 0.003 2 393 35 35 ARG HD3 H 3.061 0.004 2 394 35 35 ARG HG2 H 1.753 0.000 2 395 35 35 ARG HG3 H 1.654 0.002 2 396 35 35 ARG C C 177.702 0.009 1 397 35 35 ARG CA C 58.406 0.146 1 398 35 35 ARG CB C 30.704 0.116 1 399 35 35 ARG CD C 43.780 0.000 1 400 35 35 ARG CG C 28.439 0.000 1 401 35 35 ARG N N 116.103 0.055 1 402 36 36 ASP H H 7.707 0.005 1 403 36 36 ASP HA H 4.380 0.008 1 404 36 36 ASP HB2 H 2.636 0.000 2 405 36 36 ASP HB3 H 2.587 0.001 2 406 36 36 ASP C C 177.215 0.000 1 407 36 36 ASP CA C 57.287 0.066 1 408 36 36 ASP CB C 43.879 0.062 1 409 36 36 ASP N N 118.985 0.067 1 410 37 37 GLY H H 7.438 0.005 1 411 37 37 GLY HA2 H 4.025 0.002 2 412 37 37 GLY HA3 H 3.892 0.005 2 413 37 37 GLY C C 174.723 0.000 1 414 37 37 GLY CA C 46.217 0.048 1 415 37 37 GLY N N 102.958 0.096 1 416 38 38 ASN H H 8.568 0.011 1 417 38 38 ASN HA H 4.652 0.005 1 418 38 38 ASN HB2 H 2.920 0.003 2 419 38 38 ASN HB3 H 2.485 0.005 2 420 38 38 ASN HD21 H 8.193 0.004 2 421 38 38 ASN HD22 H 6.893 0.004 2 422 38 38 ASN C C 174.279 0.020 1 423 38 38 ASN CA C 55.364 0.104 1 424 38 38 ASN CB C 39.998 0.074 1 425 38 38 ASN N N 117.570 0.042 1 426 38 38 ASN ND2 N 117.189 0.252 1 427 39 39 ILE H H 8.130 0.007 1 428 39 39 ILE HA H 4.139 0.003 1 429 39 39 ILE HB H 1.515 0.004 1 430 39 39 ILE HD1 H 0.833 0.000 1 431 39 39 ILE HG12 H 1.673 0.004 2 432 39 39 ILE HG13 H 0.842 0.007 2 433 39 39 ILE HG2 H 0.801 0.005 1 434 39 39 ILE C C 173.145 0.007 1 435 39 39 ILE CA C 60.483 0.109 1 436 39 39 ILE CB C 39.754 0.085 1 437 39 39 ILE CD1 C 15.094 0.000 1 438 39 39 ILE CG1 C 28.549 0.000 1 439 39 39 ILE CG2 C 18.112 0.000 1 440 39 39 ILE N N 118.794 0.034 1 441 40 40 GLN H H 8.949 0.006 1 442 40 40 GLN HA H 4.490 0.004 1 443 40 40 GLN HB2 H 1.984 0.004 2 444 40 40 GLN HB3 H 1.793 0.003 2 445 40 40 GLN HE21 H 7.203 0.004 2 446 40 40 GLN HE22 H 6.666 0.005 2 447 40 40 GLN HG2 H 2.211 0.007 2 448 40 40 GLN HG3 H 2.145 0.002 2 449 40 40 GLN C C 175.456 0.004 1 450 40 40 GLN CA C 53.535 0.079 1 451 40 40 GLN CB C 31.827 0.098 1 452 40 40 GLN CG C 33.660 0.439 1 453 40 40 GLN N N 125.406 0.051 1 454 40 40 GLN NE2 N 110.902 0.084 1 455 41 41 GLU H H 8.763 0.007 1 456 41 41 GLU HA H 3.557 0.005 1 457 41 41 GLU HB2 H 1.933 0.004 2 458 41 41 GLU HB3 H 1.837 0.006 2 459 41 41 GLU HG2 H 2.311 0.002 2 460 41 41 GLU HG3 H 2.000 0.002 2 461 41 41 GLU C C 177.335 0.017 1 462 41 41 GLU CA C 59.089 0.085 1 463 41 41 GLU CB C 28.925 0.151 1 464 41 41 GLU CG C 37.444 0.000 1 465 41 41 GLU N N 121.099 0.035 1 466 42 42 GLY H H 9.597 0.010 1 467 42 42 GLY HA2 H 4.449 0.003 2 468 42 42 GLY HA3 H 3.541 0.004 2 469 42 42 GLY C C 174.215 0.000 1 470 42 42 GLY CA C 44.963 0.062 1 471 42 42 GLY N N 114.019 0.070 1 472 43 43 ASP H H 7.958 0.008 1 473 43 43 ASP HA H 4.478 0.015 1 474 43 43 ASP HB2 H 2.684 0.000 2 475 43 43 ASP HB3 H 2.259 0.000 2 476 43 43 ASP C C 175.963 0.000 1 477 43 43 ASP CA C 56.006 0.063 1 478 43 43 ASP CB C 40.980 0.127 1 479 43 43 ASP N N 121.555 0.028 1 480 44 44 VAL H H 8.515 0.011 1 481 44 44 VAL HA H 3.999 0.002 1 482 44 44 VAL HB H 1.728 0.014 1 483 44 44 VAL HG1 H 0.390 0.009 2 484 44 44 VAL HG2 H 0.632 0.003 2 485 44 44 VAL C C 175.779 0.010 1 486 44 44 VAL CA C 62.668 0.140 1 487 44 44 VAL CB C 32.739 0.046 1 488 44 44 VAL CG1 C 22.017 0.000 2 489 44 44 VAL CG2 C 20.608 0.000 2 490 44 44 VAL N N 122.431 0.093 1 491 45 45 VAL H H 8.803 0.009 1 492 45 45 VAL HA H 4.034 0.002 1 493 45 45 VAL HB H 1.716 0.007 1 494 45 45 VAL HG1 H 0.714 0.004 2 495 45 45 VAL HG2 H 0.670 0.004 2 496 45 45 VAL C C 174.942 0.030 1 497 45 45 VAL CA C 62.070 0.061 1 498 45 45 VAL CB C 32.022 0.211 1 499 45 45 VAL CG1 C 22.529 0.045 2 500 45 45 VAL CG2 C 21.334 0.105 2 501 45 45 VAL N N 128.388 0.069 1 502 46 46 LEU H H 8.975 0.017 1 503 46 46 LEU HA H 4.332 0.007 1 504 46 46 LEU HB2 H 1.493 0.005 2 505 46 46 LEU HB3 H 1.364 0.000 2 506 46 46 LEU HD1 H 0.710 0.003 2 507 46 46 LEU HD2 H 0.710 0.003 2 508 46 46 LEU HG H 1.418 0.001 1 509 46 46 LEU CA C 56.191 0.008 1 510 46 46 LEU CB C 43.656 0.030 1 511 46 46 LEU CD1 C 22.802 0.000 2 512 46 46 LEU CD2 C 22.802 0.000 2 513 46 46 LEU CG C 25.644 0.000 1 514 46 46 LEU N N 126.961 0.068 1 515 47 47 LYS H H 7.477 0.006 1 516 47 47 LYS HA H 5.166 0.005 1 517 47 47 LYS HB2 H 1.486 0.005 2 518 47 47 LYS HB3 H 1.394 0.005 2 519 47 47 LYS HD2 H 1.429 0.003 2 520 47 47 LYS HD3 H 1.406 0.001 2 521 47 47 LYS HE2 H 2.772 0.001 2 522 47 47 LYS HE3 H 2.772 0.001 2 523 47 47 LYS HG2 H 1.205 0.004 2 524 47 47 LYS HG3 H 1.117 0.005 2 525 47 47 LYS C C 175.114 0.012 1 526 47 47 LYS CA C 55.828 0.224 1 527 47 47 LYS CB C 39.008 0.126 1 528 47 47 LYS CD C 30.363 0.000 1 529 47 47 LYS CE C 42.453 0.000 1 530 47 47 LYS CG C 26.175 0.000 1 531 47 47 LYS N N 116.415 0.051 1 532 48 48 ILE H H 8.353 0.009 1 533 48 48 ILE HA H 4.221 0.005 1 534 48 48 ILE HB H 1.425 0.009 1 535 48 48 ILE HD1 H 0.692 0.000 1 536 48 48 ILE HG12 H 1.367 0.000 2 537 48 48 ILE HG13 H 0.591 0.000 2 538 48 48 ILE HG2 H 0.619 0.005 1 539 48 48 ILE C C 174.728 0.009 1 540 48 48 ILE CA C 61.179 0.149 1 541 48 48 ILE CB C 40.667 0.126 1 542 48 48 ILE CD1 C 13.618 0.000 1 543 48 48 ILE CG1 C 28.028 0.000 1 544 48 48 ILE CG2 C 18.374 0.000 1 545 48 48 ILE N N 119.984 0.084 1 546 49 49 ASN H H 9.746 0.008 1 547 49 49 ASN HA H 4.375 0.008 1 548 49 49 ASN HB2 H 3.097 0.004 2 549 49 49 ASN HB3 H 2.784 0.003 2 550 49 49 ASN HD21 H 7.649 0.001 2 551 49 49 ASN HD22 H 7.194 0.002 2 552 49 49 ASN C C 175.568 0.000 1 553 49 49 ASN CA C 54.262 0.193 1 554 49 49 ASN CB C 36.890 0.011 1 555 49 49 ASN N N 126.964 0.040 1 556 49 49 ASN ND2 N 112.666 0.002 1 557 50 50 GLY H H 8.952 0.015 1 558 50 50 GLY HA2 H 4.228 0.000 2 559 50 50 GLY HA3 H 3.512 0.005 2 560 50 50 GLY C C 173.856 0.000 1 561 50 50 GLY CA C 45.472 0.025 1 562 50 50 GLY N N 104.200 0.089 1 563 51 51 THR H H 8.172 0.007 1 564 51 51 THR HA H 4.404 0.007 1 565 51 51 THR HB H 4.105 0.001 1 566 51 51 THR HG2 H 1.190 0.004 1 567 51 51 THR C C 173.811 0.026 1 568 51 51 THR CA C 62.597 0.084 1 569 51 51 THR CB C 69.726 0.036 1 570 51 51 THR CG2 C 21.973 0.000 1 571 51 51 THR N N 120.055 0.109 1 572 52 52 VAL H H 8.627 0.006 1 573 52 52 VAL HA H 4.335 0.006 1 574 52 52 VAL HB H 2.248 0.006 1 575 52 52 VAL HG1 H 0.714 0.000 2 576 52 52 VAL HG2 H 1.120 0.002 2 577 52 52 VAL C C 177.044 0.005 1 578 52 52 VAL CA C 63.604 0.140 1 579 52 52 VAL CB C 32.658 0.101 1 580 52 52 VAL CG1 C 21.658 0.030 2 581 52 52 VAL CG2 C 21.309 0.051 2 582 52 52 VAL N N 127.178 0.043 1 583 53 53 THR H H 7.791 0.005 1 584 53 53 THR HA H 4.388 0.001 1 585 53 53 THR HB H 4.435 0.001 1 586 53 53 THR HG2 H 1.026 0.009 1 587 53 53 THR C C 176.100 0.000 1 588 53 53 THR CA C 61.894 0.075 1 589 53 53 THR CB C 68.992 0.117 1 590 53 53 THR CG2 C 21.556 0.000 1 591 53 53 THR N N 112.636 0.068 1 592 54 54 GLU H H 7.536 0.006 1 593 54 54 GLU HA H 4.585 0.008 1 594 54 54 GLU HB2 H 2.282 0.004 2 595 54 54 GLU HB3 H 1.924 0.003 2 596 54 54 GLU HG2 H 2.449 0.005 2 597 54 54 GLU HG3 H 2.253 0.004 2 598 54 54 GLU C C 177.197 0.003 1 599 54 54 GLU CA C 59.051 0.113 1 600 54 54 GLU CB C 29.789 0.017 1 601 54 54 GLU CG C 36.881 0.000 1 602 54 54 GLU N N 126.913 0.057 1 603 55 55 ASN H H 9.046 0.009 1 604 55 55 ASN HA H 4.756 0.013 1 605 55 55 ASN HB2 H 3.232 0.006 2 606 55 55 ASN HB3 H 2.971 0.003 2 607 55 55 ASN HD21 H 7.221 0.004 2 608 55 55 ASN HD22 H 6.873 0.003 2 609 55 55 ASN C C 173.908 0.000 1 610 55 55 ASN CA C 55.229 0.098 1 611 55 55 ASN CB C 36.456 0.068 1 612 55 55 ASN N N 121.769 0.063 1 613 55 55 ASN ND2 N 109.285 0.240 1 614 56 56 MET H H 7.967 0.009 1 615 56 56 MET HA H 4.403 0.006 1 616 56 56 MET HB2 H 2.022 0.007 2 617 56 56 MET HB3 H 2.022 0.007 2 618 56 56 MET HE H 1.995 0.002 1 619 56 56 MET HG2 H 2.931 0.010 2 620 56 56 MET HG3 H 2.515 0.009 2 621 56 56 MET C C 175.969 0.005 1 622 56 56 MET CA C 55.805 0.172 1 623 56 56 MET CB C 35.666 0.080 1 624 56 56 MET CE C 17.210 0.004 1 625 56 56 MET CG C 32.319 0.000 1 626 56 56 MET N N 122.489 0.062 1 627 57 57 SER H H 9.313 0.007 1 628 57 57 SER HA H 4.366 0.011 1 629 57 57 SER HB2 H 4.222 0.002 2 630 57 57 SER HB3 H 4.036 0.000 2 631 57 57 SER C C 175.224 0.012 1 632 57 57 SER CA C 57.880 0.090 1 633 57 57 SER CB C 64.530 0.119 1 634 57 57 SER N N 122.370 0.057 1 635 58 58 LEU H H 8.762 0.005 1 636 58 58 LEU HA H 3.930 0.006 1 637 58 58 LEU HB2 H 1.775 0.007 2 638 58 58 LEU HB3 H 1.380 0.010 2 639 58 58 LEU HD1 H 0.830 0.002 2 640 58 58 LEU HD2 H 0.701 0.002 2 641 58 58 LEU HG H 1.445 0.000 1 642 58 58 LEU C C 178.631 0.022 1 643 58 58 LEU CA C 58.204 0.120 1 644 58 58 LEU CB C 41.651 0.053 1 645 58 58 LEU CD1 C 24.842 0.076 2 646 58 58 LEU CD2 C 23.591 0.171 2 647 58 58 LEU CG C 27.235 0.000 1 648 58 58 LEU N N 123.445 0.074 1 649 59 59 THR H H 8.043 0.007 1 650 59 59 THR HA H 3.806 0.006 1 651 59 59 THR HB H 4.024 0.009 1 652 59 59 THR HG2 H 1.221 0.007 1 653 59 59 THR C C 176.462 0.047 1 654 59 59 THR CA C 66.382 0.213 1 655 59 59 THR CB C 68.864 0.388 1 656 59 59 THR CG2 C 22.359 0.000 1 657 59 59 THR N N 112.034 0.052 1 658 60 60 ASP H H 7.640 0.007 1 659 60 60 ASP HA H 4.399 0.004 1 660 60 60 ASP HB2 H 2.824 0.006 2 661 60 60 ASP HB3 H 2.632 0.007 2 662 60 60 ASP C C 178.498 0.000 1 663 60 60 ASP CA C 57.657 0.136 1 664 60 60 ASP CB C 39.545 0.046 1 665 60 60 ASP N N 123.485 0.061 1 666 61 61 ALA H H 8.155 0.005 1 667 61 61 ALA HA H 4.028 0.005 1 668 61 61 ALA HB H 1.281 0.004 1 669 61 61 ALA C C 178.925 0.007 1 670 61 61 ALA CA C 55.744 0.125 1 671 61 61 ALA CB C 18.407 0.098 1 672 61 61 ALA N N 124.622 0.068 1 673 62 62 LYS H H 8.374 0.005 1 674 62 62 LYS HA H 3.814 0.005 1 675 62 62 LYS HB2 H 1.915 0.005 2 676 62 62 LYS HB3 H 1.915 0.005 2 677 62 62 LYS HD2 H 1.657 0.004 2 678 62 62 LYS HD3 H 1.657 0.004 2 679 62 62 LYS HE2 H 2.967 0.000 2 680 62 62 LYS HE3 H 2.883 0.000 2 681 62 62 LYS HG2 H 1.658 0.002 2 682 62 62 LYS HG3 H 1.405 0.000 2 683 62 62 LYS C C 180.036 0.003 1 684 62 62 LYS CA C 60.412 0.082 1 685 62 62 LYS CB C 32.163 0.058 1 686 62 62 LYS CD C 29.831 0.000 1 687 62 62 LYS CE C 41.755 0.000 1 688 62 62 LYS CG C 25.735 0.000 1 689 62 62 LYS N N 116.415 0.042 1 690 63 63 THR H H 7.985 0.006 1 691 63 63 THR HA H 3.943 0.004 1 692 63 63 THR HB H 4.328 0.005 1 693 63 63 THR HG2 H 1.225 0.003 1 694 63 63 THR C C 175.702 0.000 1 695 63 63 THR CA C 66.678 0.172 1 696 63 63 THR CB C 68.565 0.060 1 697 63 63 THR CG2 C 21.790 0.000 1 698 63 63 THR N N 117.180 0.055 1 699 64 64 LEU H H 7.664 0.007 1 700 64 64 LEU HA H 3.931 0.003 1 701 64 64 LEU HB2 H 2.041 0.009 2 702 64 64 LEU HB3 H 1.352 0.005 2 703 64 64 LEU HD1 H 0.851 0.002 2 704 64 64 LEU HD2 H 0.821 0.002 2 705 64 64 LEU HG H 1.812 0.000 1 706 64 64 LEU C C 180.264 0.006 1 707 64 64 LEU CA C 58.406 0.075 1 708 64 64 LEU CB C 42.048 0.033 1 709 64 64 LEU CD1 C 25.602 0.141 2 710 64 64 LEU CD2 C 23.140 0.048 2 711 64 64 LEU CG C 26.176 0.000 1 712 64 64 LEU N N 120.932 0.061 1 713 65 65 ILE H H 7.483 0.007 1 714 65 65 ILE HA H 3.532 0.005 1 715 65 65 ILE HB H 2.011 0.000 1 716 65 65 ILE HD1 H 0.759 0.000 1 717 65 65 ILE HG12 H 1.764 0.005 2 718 65 65 ILE HG13 H 1.028 0.009 2 719 65 65 ILE HG2 H 1.006 0.002 1 720 65 65 ILE C C 179.302 0.001 1 721 65 65 ILE CA C 65.451 0.297 1 722 65 65 ILE CB C 37.464 0.044 1 723 65 65 ILE CD1 C 13.013 0.000 1 724 65 65 ILE CG1 C 28.393 0.000 1 725 65 65 ILE CG2 C 17.257 0.000 1 726 65 65 ILE N N 117.643 0.072 1 727 66 66 GLU H H 8.235 0.006 1 728 66 66 GLU HA H 4.149 0.003 1 729 66 66 GLU HB2 H 2.205 0.008 2 730 66 66 GLU HB3 H 2.205 0.008 2 731 66 66 GLU HG2 H 2.460 0.006 2 732 66 66 GLU HG3 H 2.330 0.007 2 733 66 66 GLU C C 178.606 0.011 1 734 66 66 GLU CA C 59.383 0.093 1 735 66 66 GLU CB C 29.547 0.104 1 736 66 66 GLU CG C 36.205 0.000 1 737 66 66 GLU N N 121.417 0.086 1 738 67 67 ARG H H 7.921 0.005 1 739 67 67 ARG HA H 4.367 0.005 1 740 67 67 ARG HB2 H 2.111 0.014 2 741 67 67 ARG HB3 H 1.814 0.010 2 742 67 67 ARG HD2 H 3.137 0.001 2 743 67 67 ARG HD3 H 3.082 0.002 2 744 67 67 ARG HG2 H 1.865 0.002 2 745 67 67 ARG HG3 H 1.738 0.006 2 746 67 67 ARG C C 176.623 0.008 1 747 67 67 ARG CA C 56.725 0.029 1 748 67 67 ARG CB C 30.324 0.018 1 749 67 67 ARG CD C 43.846 0.000 1 750 67 67 ARG CG C 27.185 0.000 1 751 67 67 ARG N N 115.828 0.068 1 752 68 68 SER H H 7.470 0.005 1 753 68 68 SER HA H 4.371 0.001 1 754 68 68 SER HB2 H 4.165 0.011 2 755 68 68 SER HB3 H 4.158 0.000 2 756 68 68 SER C C 174.518 0.000 1 757 68 68 SER CA C 59.743 0.125 1 758 68 68 SER CB C 63.219 0.195 1 759 68 68 SER N N 115.577 0.072 1 760 69 69 LYS H H 8.597 0.005 1 761 69 69 LYS HA H 4.178 0.017 1 762 69 69 LYS HB2 H 1.923 0.003 2 763 69 69 LYS HB3 H 1.875 0.003 2 764 69 69 LYS HD2 H 1.665 0.000 2 765 69 69 LYS HD3 H 1.665 0.000 2 766 69 69 LYS HE2 H 2.958 0.000 2 767 69 69 LYS HE3 H 2.958 0.000 2 768 69 69 LYS HG2 H 1.504 0.009 2 769 69 69 LYS HG3 H 1.406 0.007 2 770 69 69 LYS CA C 57.998 0.131 1 771 69 69 LYS CB C 32.595 0.022 1 772 69 69 LYS CD C 29.185 0.000 1 773 69 69 LYS CE C 42.004 0.000 1 774 69 69 LYS CG C 24.857 0.000 1 775 69 69 LYS N N 123.852 0.086 1 776 70 70 GLY H H 7.934 0.007 1 777 70 70 GLY HA2 H 4.125 0.008 2 778 70 70 GLY HA3 H 3.748 0.002 2 779 70 70 GLY CA C 46.523 0.028 1 780 70 70 GLY N N 114.629 0.084 1 781 71 71 LYS H H 7.625 0.004 1 782 71 71 LYS HA H 5.143 0.005 1 783 71 71 LYS HB2 H 1.689 0.005 2 784 71 71 LYS HB3 H 1.689 0.005 2 785 71 71 LYS HD2 H 1.629 0.000 2 786 71 71 LYS HD3 H 1.629 0.000 2 787 71 71 LYS HE2 H 2.878 0.000 2 788 71 71 LYS HE3 H 2.878 0.000 2 789 71 71 LYS HG2 H 1.299 0.005 2 790 71 71 LYS HG3 H 1.299 0.005 2 791 71 71 LYS C C 173.783 0.000 1 792 71 71 LYS CA C 55.941 0.140 1 793 71 71 LYS CB C 35.116 0.065 1 794 71 71 LYS CD C 29.704 0.000 1 795 71 71 LYS CE C 42.020 0.000 1 796 71 71 LYS CG C 24.920 0.000 1 797 71 71 LYS N N 120.811 0.038 1 798 72 72 LEU H H 9.015 0.005 1 799 72 72 LEU HA H 4.668 0.007 1 800 72 72 LEU HB2 H 1.300 0.001 2 801 72 72 LEU HB3 H 0.822 0.002 2 802 72 72 LEU HD1 H 0.210 0.006 2 803 72 72 LEU HD2 H 0.616 0.005 2 804 72 72 LEU HG H 0.990 0.003 1 805 72 72 LEU C C 174.062 0.162 1 806 72 72 LEU CA C 53.777 0.072 1 807 72 72 LEU CB C 45.126 0.024 1 808 72 72 LEU CD1 C 24.298 0.064 2 809 72 72 LEU CD2 C 25.575 0.022 2 810 72 72 LEU CG C 27.375 0.000 1 811 72 72 LEU N N 126.704 0.046 1 812 73 73 LYS H H 8.590 0.006 1 813 73 73 LYS HA H 5.144 0.005 1 814 73 73 LYS HB2 H 1.777 0.006 2 815 73 73 LYS HB3 H 1.677 0.004 2 816 73 73 LYS HD2 H 1.609 0.000 2 817 73 73 LYS HD3 H 1.609 0.000 2 818 73 73 LYS HE2 H 2.838 0.000 2 819 73 73 LYS HE3 H 2.838 0.000 2 820 73 73 LYS HG2 H 1.384 0.008 2 821 73 73 LYS HG3 H 1.384 0.008 2 822 73 73 LYS C C 176.272 0.020 1 823 73 73 LYS CA C 55.063 0.147 1 824 73 73 LYS CB C 33.771 0.059 1 825 73 73 LYS CD C 29.635 0.000 1 826 73 73 LYS CE C 41.942 0.000 1 827 73 73 LYS CG C 25.216 0.000 1 828 73 73 LYS N N 126.314 0.078 1 829 74 74 MET H H 9.335 0.006 1 830 74 74 MET HA H 5.202 0.004 1 831 74 74 MET HB2 H 1.820 0.005 2 832 74 74 MET HB3 H 1.749 0.007 2 833 74 74 MET HE H 1.632 0.001 1 834 74 74 MET HG2 H 2.254 0.003 2 835 74 74 MET HG3 H 2.123 0.005 2 836 74 74 MET C C 174.940 0.021 1 837 74 74 MET CA C 53.989 0.236 1 838 74 74 MET CB C 38.120 0.025 1 839 74 74 MET CE C 16.942 0.027 1 840 74 74 MET CG C 32.194 0.000 1 841 74 74 MET N N 123.427 0.069 1 842 75 75 VAL H H 8.001 0.005 1 843 75 75 VAL HA H 4.804 0.013 1 844 75 75 VAL HB H 1.729 0.004 1 845 75 75 VAL HG1 H 0.893 0.000 2 846 75 75 VAL HG2 H 0.893 0.000 2 847 75 75 VAL C C 175.932 0.000 1 848 75 75 VAL CA C 62.122 0.095 1 849 75 75 VAL CB C 33.452 0.114 1 850 75 75 VAL CG1 C 21.354 0.000 2 851 75 75 VAL CG2 C 21.354 0.000 2 852 75 75 VAL N N 121.927 0.077 1 853 76 76 VAL H H 8.865 0.009 1 854 76 76 VAL HA H 5.357 0.006 1 855 76 76 VAL HB H 2.055 0.010 1 856 76 76 VAL HG1 H 0.791 0.004 2 857 76 76 VAL HG2 H 0.759 0.002 2 858 76 76 VAL C C 174.892 0.014 1 859 76 76 VAL CA C 58.910 0.143 1 860 76 76 VAL CB C 35.120 0.059 1 861 76 76 VAL CG1 C 21.824 0.000 2 862 76 76 VAL CG2 C 19.163 0.000 2 863 76 76 VAL N N 121.207 0.082 1 864 77 77 GLN H H 8.933 0.009 1 865 77 77 GLN HA H 4.316 0.009 1 866 77 77 GLN HB2 H 1.816 0.000 2 867 77 77 GLN HB3 H 1.710 0.000 2 868 77 77 GLN HE21 H 7.456 0.004 2 869 77 77 GLN HE22 H 6.665 0.004 2 870 77 77 GLN HG2 H 2.169 0.009 2 871 77 77 GLN HG3 H 2.169 0.009 2 872 77 77 GLN C C 174.000 0.033 1 873 77 77 GLN CA C 56.108 0.092 1 874 77 77 GLN CB C 31.292 0.143 1 875 77 77 GLN CG C 33.794 0.090 1 876 77 77 GLN N N 122.332 0.094 1 877 77 77 GLN NE2 N 110.849 0.181 1 878 78 78 ARG H H 8.259 0.005 1 879 78 78 ARG HA H 4.365 0.000 1 880 78 78 ARG HB2 H 1.667 0.002 2 881 78 78 ARG HB3 H 1.667 0.002 2 882 78 78 ARG HD2 H 3.125 0.000 2 883 78 78 ARG HD3 H 3.125 0.000 2 884 78 78 ARG C C 175.086 0.000 1 885 78 78 ARG CA C 55.667 0.000 1 886 78 78 ARG CB C 31.900 0.112 1 887 78 78 ARG CD C 42.809 0.000 1 888 78 78 ARG N N 124.150 0.072 1 889 79 79 ASP H H 8.448 0.005 1 890 79 79 ASP HA H 4.547 0.005 1 891 79 79 ASP HB2 H 2.646 0.001 2 892 79 79 ASP HB3 H 2.553 0.000 2 893 79 79 ASP CA C 54.369 0.137 1 894 79 79 ASP CB C 41.503 0.214 1 895 79 79 ASP N N 123.150 0.063 1 896 80 80 GLU H H 8.416 0.007 1 897 80 80 GLU HA H 4.203 0.011 1 898 80 80 GLU HB2 H 1.990 0.005 2 899 80 80 GLU HB3 H 1.844 0.001 2 900 80 80 GLU HG2 H 2.163 0.002 2 901 80 80 GLU HG3 H 2.163 0.002 2 902 80 80 GLU C C 176.476 0.037 1 903 80 80 GLU CA C 56.709 0.042 1 904 80 80 GLU CB C 30.246 0.058 1 905 80 80 GLU CG C 35.911 0.000 1 906 80 80 GLU N N 121.794 0.044 1 907 81 81 LEU H H 8.205 0.007 1 908 81 81 LEU HA H 4.189 0.005 1 909 81 81 LEU HB2 H 1.541 0.005 2 910 81 81 LEU HB3 H 1.406 0.004 2 911 81 81 LEU HD1 H 0.811 0.002 2 912 81 81 LEU HD2 H 0.753 0.004 2 913 81 81 LEU HG H 1.511 0.005 1 914 81 81 LEU C C 177.423 0.010 1 915 81 81 LEU CA C 55.602 0.071 1 916 81 81 LEU CB C 42.180 0.087 1 917 81 81 LEU CD1 C 25.016 0.000 2 918 81 81 LEU CD2 C 23.631 0.000 2 919 81 81 LEU CG C 27.169 0.000 1 920 81 81 LEU N N 121.920 0.049 1 921 82 82 GLU H H 8.173 0.006 1 922 82 82 GLU HA H 4.092 0.003 1 923 82 82 GLU HB2 H 1.836 0.005 2 924 82 82 GLU HB3 H 1.836 0.005 2 925 82 82 GLU HG2 H 2.130 0.007 2 926 82 82 GLU HG3 H 2.062 0.002 2 927 82 82 GLU C C 176.297 0.000 1 928 82 82 GLU CA C 56.929 0.120 1 929 82 82 GLU CB C 30.180 0.039 1 930 82 82 GLU CG C 36.170 0.000 1 931 82 82 GLU N N 120.351 0.055 1 stop_ save_