data_18445 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR high resolution structures of free Tah1 and Tah1 bound to the Hsp90 C-terminal tail explain how Hsp90 recognizes the R2TP complex ; _BMRB_accession_number 18445 _BMRB_flat_file_name bmr18445.str _Entry_type original _Submission_date 2012-05-07 _Accession_date 2012-05-07 _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 BACK Regis R.B. . 2 DOMINGUEZ Cyril . . 3 ROTHE Benjamin . . 4 BOBO Claude . . 5 BEAUFILS Chrystel . . 6 MORERA Solange . . 7 MEYER Philippe . . 8 CHARPENTIER Bruno . . 9 BRANLANT Christiane . . 10 ALLAIN 'Frederic H.-T.' . . 11 MANIVAL Xavier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 644 "13C chemical shifts" 327 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2013-05-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-resolution structural analysis shows how Tah1 tethers Hsp90 to the R2TP complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24012479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Back Regis . . 2 Dominguez Cyril . . 3 Rothe Benjamin . . 4 Bobo Claude . . 5 Beaufils Chrystel . . 6 Morera Solange . . 7 Meyer Philippe . . 8 Charpentier Bruno . . 9 Branlant Christiane . . 10 Allain 'Frederic H-T' . . 11 Manival Xavier . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 21 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1834 _Page_last 1847 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'yeast Tah1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'yeast Tah1' $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 entity _Molecular_mass 12393.052 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; SQFEKQKEQGNSLFKQGLYR EAVHCYDQLITAQPQNPVGY SNKAMALIKLGEYTQAIQMC QQGLRYTSTAEHVAIRSKLQ YRLELAQGAVGSVQIPVVEV DELPEGYDRS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . SER 2 . GLN 3 4 PHE 4 5 GLU 5 6 LYS 6 7 GLN 7 8 LYS 8 9 GLU 9 10 GLN 10 11 GLY 11 12 ASN 12 13 SER 13 14 LEU 14 15 PHE 15 16 LYS 16 17 GLN 17 18 GLY 18 19 LEU 19 20 TYR 20 21 ARG 21 22 GLU 22 23 ALA 23 24 VAL 24 25 HIS 25 26 CYS 26 27 TYR 27 28 ASP 28 29 GLN 29 30 LEU 30 31 ILE 31 32 THR 32 33 ALA 33 34 GLN 34 35 PRO 35 36 GLN 36 37 ASN 37 38 PRO 38 39 VAL 39 40 GLY 40 41 TYR 41 42 SER 42 43 ASN 43 44 LYS 44 45 ALA 45 46 MET 46 47 ALA 47 48 LEU 48 49 ILE 49 50 LYS 50 51 LEU 51 52 GLY 52 53 GLU 53 54 TYR 54 55 THR 55 56 GLN 56 57 ALA 57 58 ILE 58 59 GLN 59 60 MET 60 61 CYS 61 62 GLN 62 63 GLN 63 64 GLY 64 65 LEU 65 66 ARG 66 67 TYR 67 68 THR 68 69 SER 69 70 THR 70 71 ALA 71 72 GLU 72 73 HIS 73 74 VAL 74 75 ALA 75 76 ILE 76 77 ARG 77 78 SER 78 79 LYS 79 80 LEU 80 81 GLN 81 82 TYR 82 83 ARG 83 84 LEU 84 85 GLU 85 86 LEU 86 87 ALA 87 88 GLN 88 89 GLY 89 90 ALA 90 91 VAL 91 92 GLY 92 93 SER 93 94 VAL 94 95 GLN 95 96 ILE 96 97 PRO 97 98 VAL 98 99 VAL 99 100 GLU 100 101 VAL 101 102 ASP 102 103 GLU 103 104 LEU 104 105 PRO 105 106 GLU 106 107 GLY 107 108 TYR 108 109 ASP 109 110 ARG 110 111 SER 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 BMRB 17312 Tah1 100.00 111 100.00 100.00 9.88e-74 BMRB 18447 entity_1 100.00 110 100.00 100.00 1.19e-73 PDB 2L6J "Tah1 Complexed By Meevd" 100.00 111 100.00 100.00 9.88e-74 PDB 2LSU "The Nmr High Resolution Structure Of Yeast Tah1 In A Free Form" 100.00 110 100.00 100.00 1.19e-73 PDB 2LSV "The Nmr High Resolution Structure Of Yeast Tah1 In Complex With The Hsp90 C-terminal Tail" 100.00 110 100.00 100.00 1.19e-73 PDB 4CGQ "Full Length Tah1 Bound To Hsp90 Peptide Srmeevd" 100.00 111 98.18 98.18 1.92e-71 PDB 4CGU "Full Length Tah1 Bound To Yeast Pih1 And Hsp90 Peptide Srmeevd" 100.00 112 98.18 98.18 2.24e-71 DBJ GAA21965 "K7_Tah1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 111 97.27 98.18 9.46e-72 EMBL CAA42288 "hypothetical protein [Saccharomyces cerevisiae]" 100.00 111 100.00 100.00 9.88e-74 EMBL CAY78265 "Tah1p [Saccharomyces cerevisiae EC1118]" 100.00 111 100.00 100.00 9.88e-74 GB AAS56477 "YCR060W [Saccharomyces cerevisiae]" 100.00 111 100.00 100.00 9.88e-74 GB AHN96120 "TAH1 [synthetic construct]" 100.00 111 100.00 100.00 9.88e-74 GB AHV79323 "TAH1 [synthetic construct]" 100.00 111 100.00 100.00 9.88e-74 GB AHY79733 "Tah1p [Saccharomyces cerevisiae YJM993]" 100.00 111 100.00 100.00 9.88e-74 GB AJP37484 "Tah1p [Saccharomyces cerevisiae YJM1078]" 100.00 111 100.00 100.00 9.88e-74 REF NP_009986 "Tah1p [Saccharomyces cerevisiae S288c]" 100.00 111 100.00 100.00 9.88e-74 SP P25638 "RecName: Full=TPR repeat-containing protein associated with Hsp90" 100.00 111 100.00 100.00 9.88e-74 TPG DAA07534 "TPA: Tah1p [Saccharomyces cerevisiae S288c]" 100.00 111 100.00 100.00 9.88e-74 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 'bakers yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pKHS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 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 _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 Avance _Field_strength 750 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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' 160 . mM pH 7.2 . pH pressure 1 . atm temperature 288 . 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 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.000000000 water N 15 protons ppm 4.7 internal indirect . . . 0.251449530 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 '3D 1H-15N NOESY' 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 'yeast Tah1' _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 4 3 PHE H H 8.185 0.000 1 2 4 3 PHE HA H 3.797 0.008 1 3 4 3 PHE HB2 H 2.763 0.009 2 4 4 3 PHE HB3 H 2.914 0.013 2 5 4 3 PHE HD1 H 6.919 0.006 3 6 4 3 PHE HD2 H 6.919 0.006 3 7 4 3 PHE HE1 H 7.214 0.001 3 8 4 3 PHE HE2 H 7.214 0.001 3 9 4 3 PHE HZ H 6.808 0.002 1 10 4 3 PHE CA C 61.056 0.022 1 11 4 3 PHE CB C 39.377 0.065 1 12 5 4 GLU H H 7.851 0.003 1 13 5 4 GLU HA H 3.762 0.009 1 14 5 4 GLU HB2 H 1.891 0.004 2 15 5 4 GLU HB3 H 1.973 0.003 2 16 5 4 GLU HG2 H 2.271 0.004 2 17 5 4 GLU HG3 H 2.271 0.004 2 18 5 4 GLU CA C 58.630 0.026 1 19 5 4 GLU CB C 28.448 0.174 1 20 5 4 GLU CG C 35.776 0.057 1 21 6 5 LYS H H 7.857 0.007 1 22 6 5 LYS HA H 3.870 0.003 1 23 6 5 LYS HB2 H 1.676 0.001 2 24 6 5 LYS HB3 H 1.738 0.002 2 25 6 5 LYS HG2 H 1.217 0.003 2 26 6 5 LYS HG3 H 1.369 0.001 2 27 6 5 LYS HD2 H 1.450 0.002 2 28 6 5 LYS HD3 H 1.450 0.002 2 29 6 5 LYS HE2 H 2.740 0.001 2 30 6 5 LYS HE3 H 2.740 0.001 2 31 6 5 LYS CA C 58.668 0.000 1 32 6 5 LYS CB C 31.571 0.016 1 33 6 5 LYS CG C 24.442 0.031 1 34 6 5 LYS CD C 28.362 0.050 1 35 6 5 LYS CE C 41.438 0.006 1 36 7 6 GLN H H 8.147 0.006 1 37 7 6 GLN HA H 3.859 0.003 1 38 7 6 GLN HB2 H 1.668 0.002 2 39 7 6 GLN HB3 H 1.836 0.000 2 40 7 6 GLN HG2 H 2.049 0.001 2 41 7 6 GLN HG3 H 2.049 0.001 2 42 7 6 GLN HE21 H 6.921 0.000 2 43 7 6 GLN HE22 H 6.358 0.000 2 44 7 6 GLN CA C 57.900 0.000 1 45 7 6 GLN CB C 27.345 0.023 1 46 7 6 GLN CG C 33.532 0.060 1 47 8 7 LYS H H 8.088 0.003 1 48 8 7 LYS HA H 3.451 0.007 1 49 8 7 LYS HB2 H 1.308 0.012 2 50 8 7 LYS HB3 H 1.774 0.004 2 51 8 7 LYS HG2 H 0.950 0.010 2 52 8 7 LYS HG3 H 1.081 0.004 2 53 8 7 LYS HD2 H 1.341 0.006 2 54 8 7 LYS HD3 H 1.609 0.002 2 55 8 7 LYS HE2 H 2.634 0.002 2 56 8 7 LYS HE3 H 2.757 0.004 2 57 8 7 LYS CA C 59.742 0.000 1 58 8 7 LYS CB C 31.094 0.058 1 59 8 7 LYS CG C 23.008 0.054 1 60 8 7 LYS CD C 28.764 0.046 1 61 8 7 LYS CE C 40.636 0.036 1 62 9 8 GLU H H 8.082 0.006 1 63 9 8 GLU HA H 3.885 0.003 1 64 9 8 GLU HB2 H 1.930 0.005 2 65 9 8 GLU HB3 H 1.930 0.005 2 66 9 8 GLU HG2 H 2.159 0.025 2 67 9 8 GLU HG3 H 2.159 0.025 2 68 9 8 GLU CA C 58.412 0.024 1 69 9 8 GLU CB C 28.592 0.050 1 70 9 8 GLU CG C 35.409 0.003 1 71 10 9 GLN H H 8.115 0.003 1 72 10 9 GLN HA H 3.936 0.002 1 73 10 9 GLN HB2 H 1.933 0.002 2 74 10 9 GLN HB3 H 1.933 0.002 2 75 10 9 GLN HG2 H 2.179 0.002 2 76 10 9 GLN HG3 H 2.222 0.003 2 77 10 9 GLN HE21 H 6.942 0.002 2 78 10 9 GLN HE22 H 6.630 0.001 2 79 10 9 GLN CA C 58.261 0.004 1 80 10 9 GLN CB C 27.478 0.007 1 81 10 9 GLN CG C 32.992 0.022 1 82 11 10 GLY H H 8.306 0.000 1 83 11 10 GLY HA2 H 3.045 0.008 1 84 11 10 GLY HA3 H 3.242 0.004 2 85 11 10 GLY CA C 47.285 0.053 1 86 12 11 ASN H H 8.516 0.002 1 87 12 11 ASN HA H 4.344 0.004 1 88 12 11 ASN HB2 H 2.690 0.005 2 89 12 11 ASN HB3 H 2.881 0.002 2 90 12 11 ASN HD21 H 7.578 0.004 2 91 12 11 ASN HD22 H 6.708 0.000 2 92 12 11 ASN CA C 54.928 0.032 1 93 12 11 ASN CB C 36.428 0.052 1 94 13 12 SER H H 8.292 0.002 1 95 13 12 SER HA H 4.071 0.008 1 96 13 12 SER HB2 H 3.839 0.003 2 97 13 12 SER HB3 H 3.839 0.003 2 98 13 12 SER CA C 61.067 0.015 1 99 13 12 SER CB C 62.038 0.014 1 100 14 13 LEU H H 7.906 0.006 1 101 14 13 LEU HA H 3.789 0.010 1 102 14 13 LEU HB2 H 1.374 0.024 2 103 14 13 LEU HB3 H 1.623 0.007 2 104 14 13 LEU HG H 1.898 0.000 1 105 14 13 LEU HD1 H 0.632 0.000 1 106 14 13 LEU HD2 H 0.626 0.000 1 107 14 13 LEU CA C 57.578 0.078 1 108 14 13 LEU CB C 40.268 0.085 1 109 14 13 LEU CG C 31.890 0.000 1 110 14 13 LEU CD1 C 22.476 0.000 2 111 14 13 LEU CD2 C 22.506 0.000 2 112 15 14 PHE H H 8.761 0.002 1 113 15 14 PHE HA H 3.452 0.005 1 114 15 14 PHE HB2 H 3.027 0.007 2 115 15 14 PHE HB3 H 3.366 0.006 2 116 15 14 PHE HD1 H 7.046 0.020 3 117 15 14 PHE HD2 H 7.046 0.020 3 118 15 14 PHE HE1 H 7.040 0.005 3 119 15 14 PHE HE2 H 7.040 0.005 3 120 15 14 PHE HZ H 7.110 0.002 1 121 15 14 PHE CA C 61.929 0.000 1 122 15 14 PHE CB C 39.374 0.064 1 123 16 15 LYS H H 8.283 0.003 1 124 16 15 LYS HA H 3.830 0.006 1 125 16 15 LYS HB2 H 1.882 0.004 2 126 16 15 LYS HB3 H 1.882 0.004 2 127 16 15 LYS HG2 H 1.426 0.007 2 128 16 15 LYS HG3 H 1.565 0.002 2 129 16 15 LYS HD2 H 1.563 0.003 2 130 16 15 LYS HD3 H 1.563 0.003 2 131 16 15 LYS HE2 H 2.801 0.003 2 132 16 15 LYS HE3 H 2.801 0.003 2 133 16 15 LYS CA C 58.832 0.022 1 134 16 15 LYS CB C 31.824 0.044 1 135 16 15 LYS CG C 25.009 0.047 1 136 16 15 LYS CD C 28.827 0.053 1 137 16 15 LYS CE C 41.451 0.031 1 138 17 16 GLN H H 7.205 0.004 1 139 17 16 GLN HA H 4.016 0.003 1 140 17 16 GLN HB2 H 1.836 0.004 2 141 17 16 GLN HB3 H 2.012 0.003 2 142 17 16 GLN HG2 H 2.141 0.002 2 143 17 16 GLN HG3 H 2.343 0.002 2 144 17 16 GLN HE21 H 7.434 0.007 2 145 17 16 GLN HE22 H 6.794 0.000 2 146 17 16 GLN CA C 55.409 0.000 1 147 17 16 GLN CB C 29.972 0.023 1 148 17 16 GLN CG C 33.901 0.091 1 149 18 17 GLY H H 7.432 0.001 1 150 18 17 GLY HA2 H 2.478 0.002 1 151 18 17 GLY HA3 H 3.556 0.001 2 152 18 17 GLY CA C 43.590 0.009 1 153 19 18 LEU H H 7.400 0.003 1 154 19 18 LEU HA H 4.140 0.002 1 155 19 18 LEU HB2 H 1.262 0.006 2 156 19 18 LEU HB3 H 1.343 0.005 2 157 19 18 LEU HG H 1.032 0.003 1 158 19 18 LEU HD1 H 0.477 0.004 1 159 19 18 LEU HD2 H 0.552 0.001 1 160 19 18 LEU CA C 51.818 0.021 1 161 19 18 LEU CB C 38.032 0.030 1 162 19 18 LEU CG C 25.911 0.012 1 163 19 18 LEU CD1 C 22.419 0.012 2 164 19 18 LEU CD2 C 25.411 0.033 2 165 20 19 TYR H H 6.471 0.001 1 166 20 19 TYR HA H 3.874 0.010 1 167 20 19 TYR HB2 H 2.511 0.008 2 168 20 19 TYR HB3 H 2.976 0.011 2 169 20 19 TYR HD1 H 6.667 0.011 3 170 20 19 TYR HD2 H 6.667 0.011 3 171 20 19 TYR HE1 H 6.049 0.007 3 172 20 19 TYR HE2 H 6.049 0.007 3 173 20 19 TYR CA C 60.991 0.024 1 174 20 19 TYR CB C 37.343 0.048 1 175 21 20 ARG H H 8.824 0.002 1 176 21 20 ARG HA H 3.649 0.005 1 177 21 20 ARG HB2 H 1.567 0.000 2 178 21 20 ARG HB3 H 1.681 0.000 2 179 21 20 ARG HG2 H 1.507 0.001 2 180 21 20 ARG HG3 H 1.507 0.001 2 181 21 20 ARG HD2 H 2.964 0.003 2 182 21 20 ARG HD3 H 2.964 0.003 2 183 21 20 ARG CA C 58.639 0.000 1 184 21 20 ARG CB C 27.920 0.065 1 185 21 20 ARG CG C 26.474 0.000 1 186 21 20 ARG CD C 41.797 0.024 1 187 22 21 GLU H H 9.162 0.001 1 188 22 21 GLU HA H 3.723 0.002 1 189 22 21 GLU HB2 H 1.786 0.006 2 190 22 21 GLU HB3 H 1.786 0.006 2 191 22 21 GLU HG2 H 2.019 0.003 2 192 22 21 GLU HG3 H 2.253 0.004 2 193 22 21 GLU CA C 59.653 0.023 1 194 22 21 GLU CB C 27.626 0.000 1 195 22 21 GLU CG C 36.580 0.068 1 196 23 22 ALA H H 8.175 0.001 1 197 23 22 ALA HA H 3.502 0.007 1 198 23 22 ALA HB H 1.312 0.001 1 199 23 22 ALA CA C 55.223 0.028 1 200 23 22 ALA CB C 16.661 0.005 1 201 24 23 VAL H H 8.104 0.001 1 202 24 23 VAL HA H 3.131 0.004 1 203 24 23 VAL HB H 2.171 0.002 1 204 24 23 VAL HG1 H 0.964 0.005 1 205 24 23 VAL HG2 H 0.728 0.004 1 206 24 23 VAL CA C 67.992 0.014 1 207 24 23 VAL CB C 30.527 0.015 1 208 24 23 VAL CG1 C 24.545 0.015 2 209 24 23 VAL CG2 C 21.550 0.045 2 210 25 24 HIS H H 7.151 0.002 1 211 25 24 HIS HA H 4.250 0.010 1 212 25 24 HIS HB2 H 2.971 0.007 2 213 25 24 HIS HB3 H 3.052 0.000 2 214 25 24 HIS HD2 H 6.801 0.007 1 215 25 24 HIS HE1 H 7.529 0.002 1 216 25 24 HIS CA C 59.103 0.000 1 217 25 24 HIS CB C 29.241 0.042 1 218 26 25 CYS H H 7.127 0.004 1 219 26 25 CYS HA H 3.869 0.002 1 220 26 25 CYS HB2 H 2.396 0.002 2 221 26 25 CYS HB3 H 2.545 0.002 2 222 26 25 CYS CA C 62.417 0.022 1 223 26 25 CYS CB C 25.995 0.088 1 224 27 26 TYR H H 8.349 0.007 1 225 27 26 TYR HA H 4.278 0.010 1 226 27 26 TYR HB2 H 2.566 0.013 2 227 27 26 TYR HB3 H 3.047 0.012 2 228 27 26 TYR HD1 H 6.480 0.011 3 229 27 26 TYR HD2 H 6.480 0.011 3 230 27 26 TYR HE1 H 6.411 0.006 3 231 27 26 TYR HE2 H 6.411 0.006 3 232 27 26 TYR CA C 57.449 0.000 1 233 27 26 TYR CB C 35.722 0.059 1 234 28 27 ASP H H 9.039 0.002 1 235 28 27 ASP HA H 4.281 0.007 1 236 28 27 ASP HB2 H 2.299 0.002 2 237 28 27 ASP HB3 H 2.607 0.003 2 238 28 27 ASP CA C 57.195 0.020 1 239 28 27 ASP CB C 39.993 0.013 1 240 29 28 GLN H H 7.158 0.006 1 241 29 28 GLN HA H 3.828 0.000 1 242 29 28 GLN HB2 H 1.875 0.000 2 243 29 28 GLN HB3 H 2.080 0.000 2 244 29 28 GLN HG2 H 2.182 0.003 2 245 29 28 GLN HG3 H 2.349 0.003 2 246 29 28 GLN HE21 H 6.648 0.000 2 247 29 28 GLN HE22 H 6.789 0.000 2 248 29 28 GLN CA C 57.354 0.000 1 249 29 28 GLN CB C 27.411 0.116 1 250 29 28 GLN CG C 33.220 0.036 1 251 30 29 LEU H H 7.275 0.006 1 252 30 29 LEU HA H 3.793 0.004 1 253 30 29 LEU HB2 H 1.203 0.006 2 254 30 29 LEU HB3 H 1.954 0.004 2 255 30 29 LEU HG H 1.544 0.012 1 256 30 29 LEU HD1 H -0.248 0.001 1 257 30 29 LEU HD2 H 0.433 0.006 1 258 30 29 LEU CA C 56.887 0.061 1 259 30 29 LEU CB C 39.013 0.039 1 260 30 29 LEU CG C 25.515 0.000 1 261 30 29 LEU CD1 C 21.073 0.025 2 262 30 29 LEU CD2 C 25.290 0.087 2 263 31 30 ILE H H 7.116 0.004 1 264 31 30 ILE HA H 3.123 0.004 1 265 31 30 ILE HB H 1.450 0.005 1 266 31 30 ILE HG12 H -0.555 0.005 2 267 31 30 ILE HG13 H 1.002 0.005 2 268 31 30 ILE HG2 H 0.437 0.003 1 269 31 30 ILE HD1 H 0.273 0.005 1 270 31 30 ILE CA C 64.236 0.018 1 271 31 30 ILE CB C 37.988 0.039 1 272 31 30 ILE CG1 C 28.266 0.031 1 273 31 30 ILE CG2 C 16.331 0.022 1 274 31 30 ILE CD1 C 15.140 0.013 1 275 32 31 THR H H 7.612 0.001 1 276 32 31 THR HA H 3.595 0.000 1 277 32 31 THR HB H 3.840 0.001 1 278 32 31 THR HG2 H 0.991 0.000 1 279 32 31 THR CA C 65.195 0.001 1 280 32 31 THR CB C 68.221 0.002 1 281 32 31 THR CG2 C 21.286 0.006 1 282 33 32 ALA H H 7.474 0.001 1 283 33 32 ALA HA H 4.014 0.001 1 284 33 32 ALA HB H 1.519 0.000 1 285 33 32 ALA CA C 54.048 0.148 1 286 33 32 ALA CB C 19.326 0.004 1 287 34 33 GLN H H 7.800 0.007 1 288 34 33 GLN HA H 4.608 0.002 1 289 34 33 GLN HB2 H 1.769 0.000 2 290 34 33 GLN HB3 H 1.860 0.002 2 291 34 33 GLN HG2 H 1.888 0.005 2 292 34 33 GLN HG3 H 2.056 0.001 2 293 34 33 GLN HE21 H 6.105 0.000 2 294 34 33 GLN HE22 H 6.951 0.000 2 295 34 33 GLN CB C 29.500 0.000 1 296 34 33 GLN CG C 32.731 0.079 1 297 35 34 PRO HA H 4.579 0.020 1 298 35 34 PRO HB2 H 1.731 0.011 2 299 35 34 PRO HB3 H 2.255 0.003 2 300 35 34 PRO HG2 H 1.664 0.003 2 301 35 34 PRO HG3 H 1.898 0.004 2 302 35 34 PRO HD2 H 3.222 0.002 2 303 35 34 PRO HD3 H 3.368 0.005 2 304 35 34 PRO CA C 63.794 0.055 1 305 35 34 PRO CB C 31.466 0.026 1 306 35 34 PRO CG C 26.441 0.061 1 307 35 34 PRO CD C 49.308 0.046 1 308 36 35 GLN H H 8.157 0.002 1 309 36 35 GLN HA H 3.074 0.002 1 310 36 35 GLN HB2 H 1.494 0.002 2 311 36 35 GLN HB3 H 1.727 0.002 2 312 36 35 GLN HG2 H 1.824 0.001 2 313 36 35 GLN HG3 H 1.824 0.001 2 314 36 35 GLN HE21 H 7.244 0.000 2 315 36 35 GLN HE22 H 6.712 0.000 2 316 36 35 GLN CA C 53.509 0.000 1 317 36 35 GLN CB C 26.480 0.013 1 318 36 35 GLN CG C 33.564 0.016 1 319 37 36 ASN H H 7.607 0.002 1 320 37 36 ASN HA H 4.894 0.006 1 321 37 36 ASN HB2 H 2.515 0.004 2 322 37 36 ASN HB3 H 3.416 0.008 2 323 37 36 ASN HD21 H 6.759 0.000 2 324 37 36 ASN HD22 H 7.087 0.000 2 325 37 36 ASN CA C 48.566 0.041 1 326 37 36 ASN CB C 39.206 0.077 1 327 38 37 PRO HA H 4.365 0.003 1 328 38 37 PRO HB2 H 1.549 0.007 2 329 38 37 PRO HB3 H 2.112 0.009 2 330 38 37 PRO HG2 H 1.480 0.002 2 331 38 37 PRO HG3 H 1.315 0.003 2 332 38 37 PRO HD2 H 3.590 0.001 2 333 38 37 PRO HD3 H 3.715 0.003 2 334 38 37 PRO CA C 63.962 0.009 1 335 38 37 PRO CB C 32.142 0.127 1 336 38 37 PRO CG C 26.340 0.058 1 337 38 37 PRO CD C 49.975 0.073 1 338 39 38 VAL H H 8.046 0.007 1 339 39 38 VAL HA H 3.408 0.003 1 340 39 38 VAL HB H 1.790 0.008 1 341 39 38 VAL HG1 H 0.896 0.003 1 342 39 38 VAL HG2 H 0.703 0.017 1 343 39 38 VAL CA C 65.809 0.009 1 344 39 38 VAL CB C 31.405 0.005 1 345 39 38 VAL CG1 C 22.700 0.007 2 346 39 38 VAL CG2 C 20.154 0.137 2 347 40 39 GLY H H 7.179 0.004 1 348 40 39 GLY HA2 H 3.143 0.007 2 349 40 39 GLY HA3 H 3.712 0.003 2 350 40 39 GLY CA C 48.097 0.048 1 351 41 40 TYR H H 6.239 0.002 1 352 41 40 TYR HA H 3.681 0.010 1 353 41 40 TYR HB2 H 2.527 0.016 2 354 41 40 TYR HB3 H 3.253 0.012 2 355 41 40 TYR HD1 H 7.297 0.011 3 356 41 40 TYR HD2 H 7.297 0.011 3 357 41 40 TYR HE1 H 6.652 0.008 3 358 41 40 TYR HE2 H 6.652 0.008 3 359 41 40 TYR CA C 60.760 0.000 1 360 41 40 TYR CB C 37.261 0.035 1 361 42 41 SER H H 7.655 0.003 1 362 42 41 SER HA H 3.677 0.010 1 363 42 41 SER HB2 H 3.346 0.014 2 364 42 41 SER HB3 H 3.785 0.008 2 365 42 41 SER CA C 60.490 0.003 1 366 42 41 SER CB C 63.130 0.050 1 367 43 42 ASN H H 7.880 0.001 1 368 43 42 ASN HA H 3.737 0.004 1 369 43 42 ASN HB2 H 0.361 0.006 2 370 43 42 ASN HB3 H 1.393 0.007 2 371 43 42 ASN CA C 54.810 0.036 1 372 43 42 ASN CB C 33.790 0.028 1 373 44 43 LYS H H 7.899 0.003 1 374 44 43 LYS HA H 3.680 0.000 1 375 44 43 LYS HB2 H 1.631 0.000 2 376 44 43 LYS HB3 H 1.674 0.000 2 377 44 43 LYS CA C 60.631 0.000 1 378 44 43 LYS CB C 32.881 0.013 1 379 45 44 ALA H H 8.355 0.009 1 380 45 44 ALA HA H 3.671 0.006 1 381 45 44 ALA HB H 1.328 0.007 1 382 45 44 ALA CA C 55.492 0.091 1 383 45 44 ALA CB C 18.800 0.000 1 384 46 45 MET H H 7.288 0.011 1 385 46 45 MET HA H 3.982 0.002 1 386 46 45 MET HB2 H 1.541 0.005 2 387 46 45 MET HB3 H 2.109 0.013 2 388 46 45 MET HG2 H 2.096 0.002 2 389 46 45 MET HG3 H 2.328 0.003 2 390 46 45 MET HE H 2.057 0.000 1 391 46 45 MET CA C 57.400 0.000 1 392 46 45 MET CB C 32.464 0.190 1 393 46 45 MET CG C 31.561 0.058 1 394 46 45 MET CE C 19.982 0.000 1 395 47 46 ALA H H 7.511 0.009 1 396 47 46 ALA HA H 4.009 0.000 1 397 47 46 ALA HB H 1.633 0.002 1 398 47 46 ALA CA C 55.099 0.014 1 399 47 46 ALA CB C 18.343 0.006 1 400 48 47 LEU H H 8.337 0.004 1 401 48 47 LEU HA H 3.731 0.005 1 402 48 47 LEU HB2 H 1.459 0.008 2 403 48 47 LEU HB3 H 1.707 0.014 2 404 48 47 LEU HG H 1.659 0.001 1 405 48 47 LEU HD1 H 0.686 0.003 1 406 48 47 LEU HD2 H 0.529 0.003 1 407 48 47 LEU CA C 57.358 0.055 1 408 48 47 LEU CB C 40.440 0.043 1 409 48 47 LEU CG C 25.745 0.041 1 410 48 47 LEU CD1 C 21.308 0.036 2 411 48 47 LEU CD2 C 26.660 0.032 2 412 49 48 ILE H H 8.210 0.009 1 413 49 48 ILE HA H 3.084 0.003 1 414 49 48 ILE HB H 1.848 0.007 1 415 49 48 ILE HG12 H 0.573 0.012 2 416 49 48 ILE HG13 H 1.693 0.018 2 417 49 48 ILE HG2 H 0.742 0.004 1 418 49 48 ILE HD1 H 0.725 0.006 1 419 49 48 ILE CA C 65.816 0.007 1 420 49 48 ILE CB C 37.182 0.060 1 421 49 48 ILE CG1 C 30.981 0.043 1 422 49 48 ILE CG2 C 16.774 0.218 1 423 49 48 ILE CD1 C 13.278 0.018 1 424 50 49 LYS H H 7.042 0.008 1 425 50 49 LYS HA H 3.649 0.007 1 426 50 49 LYS HB2 H 0.397 0.004 2 427 50 49 LYS HB3 H 1.069 0.005 2 428 50 49 LYS HG2 H 0.737 0.000 2 429 50 49 LYS HG3 H 1.278 0.004 2 430 50 49 LYS HD2 H 1.176 0.001 2 431 50 49 LYS HD3 H 1.429 0.001 2 432 50 49 LYS HE2 H 2.688 0.016 2 433 50 49 LYS HE3 H 2.688 0.016 2 434 50 49 LYS CA C 56.053 0.000 1 435 50 49 LYS CB C 28.625 0.057 1 436 50 49 LYS CG C 23.945 0.062 1 437 50 49 LYS CD C 26.682 0.078 1 438 50 49 LYS CE C 41.379 0.025 1 439 51 50 LEU H H 6.940 0.014 1 440 51 50 LEU HA H 4.015 0.003 1 441 51 50 LEU HB2 H 1.467 0.005 2 442 51 50 LEU HB3 H 1.580 0.003 2 443 51 50 LEU HG H 1.421 0.001 1 444 51 50 LEU HD1 H 0.873 0.002 1 445 51 50 LEU HD2 H 0.518 0.006 1 446 51 50 LEU CA C 54.387 0.087 1 447 51 50 LEU CB C 43.192 0.023 1 448 51 50 LEU CG C 26.139 0.090 1 449 51 50 LEU CD1 C 22.922 0.011 2 450 51 50 LEU CD2 C 24.617 0.034 2 451 52 51 GLY H H 7.478 0.001 1 452 52 51 GLY HA2 H 2.676 0.000 2 453 52 51 GLY HA3 H 3.663 0.004 2 454 52 51 GLY CA C 44.130 0.006 1 455 53 52 GLU H H 7.574 0.005 1 456 53 52 GLU HA H 4.282 0.003 1 457 53 52 GLU HB2 H 1.414 0.003 2 458 53 52 GLU HB3 H 1.857 0.004 2 459 53 52 GLU HG2 H 1.762 0.002 2 460 53 52 GLU HG3 H 1.902 0.006 2 461 53 52 GLU CA C 53.077 0.000 1 462 53 52 GLU CB C 26.912 0.117 1 463 53 52 GLU CG C 33.620 0.070 1 464 54 53 TYR H H 6.775 0.002 1 465 54 53 TYR HA H 3.784 0.011 1 466 54 53 TYR HB2 H 2.623 0.013 2 467 54 53 TYR HB3 H 3.085 0.011 2 468 54 53 TYR HD1 H 6.784 0.008 3 469 54 53 TYR HD2 H 6.784 0.008 3 470 54 53 TYR HE1 H 6.708 0.001 3 471 54 53 TYR HE2 H 6.708 0.001 3 472 54 53 TYR CA C 60.966 0.012 1 473 54 53 TYR CB C 37.351 0.032 1 474 55 54 THR H H 8.439 0.003 1 475 55 54 THR HA H 3.736 0.002 1 476 55 54 THR HB H 3.996 0.001 1 477 55 54 THR HG2 H 1.083 0.001 1 478 55 54 THR CA C 66.526 0.033 1 479 55 54 THR CB C 67.280 0.028 1 480 55 54 THR CG2 C 21.553 0.003 1 481 56 55 GLN H H 8.211 0.012 1 482 56 55 GLN HA H 3.994 0.003 1 483 56 55 GLN HB2 H 1.862 0.000 2 484 56 55 GLN HB3 H 1.956 0.000 2 485 56 55 GLN HG2 H 2.185 0.002 2 486 56 55 GLN HG3 H 2.379 0.001 2 487 56 55 GLN HE21 H 7.184 0.003 2 488 56 55 GLN HE22 H 6.648 0.003 2 489 56 55 GLN CA C 58.469 0.000 1 490 56 55 GLN CB C 28.614 0.013 1 491 56 55 GLN CG C 34.256 0.065 1 492 57 56 ALA H H 8.172 0.004 1 493 57 56 ALA HA H 3.676 0.004 1 494 57 56 ALA HB H 1.345 0.011 1 495 57 56 ALA CA C 54.841 0.059 1 496 57 56 ALA CB C 18.034 0.022 1 497 58 57 ILE H H 8.283 0.004 1 498 58 57 ILE HA H 3.193 0.002 1 499 58 57 ILE HB H 1.813 0.008 1 500 58 57 ILE HG12 H 0.656 0.006 2 501 58 57 ILE HG13 H 1.837 0.007 2 502 58 57 ILE HG2 H 0.616 0.000 1 503 58 57 ILE HD1 H 0.608 0.005 1 504 58 57 ILE CA C 66.031 0.015 1 505 58 57 ILE CB C 38.064 0.023 1 506 58 57 ILE CG1 C 30.082 0.046 1 507 58 57 ILE CG2 C 15.536 0.003 1 508 58 57 ILE CD1 C 13.696 0.012 1 509 59 58 GLN H H 7.157 0.019 1 510 59 58 GLN HA H 3.726 0.001 1 511 59 58 GLN HB2 H 1.977 0.000 2 512 59 58 GLN HB3 H 1.977 0.000 2 513 59 58 GLN HG2 H 2.185 0.000 2 514 59 58 GLN HG3 H 2.378 0.002 2 515 59 58 GLN CA C 58.242 0.000 1 516 59 58 GLN CB C 27.488 0.000 1 517 59 58 GLN CG C 33.899 0.001 1 518 60 59 MET H H 8.088 0.004 1 519 60 59 MET HA H 4.466 0.009 1 520 60 59 MET HB2 H 2.037 0.017 2 521 60 59 MET HB3 H 2.285 0.003 2 522 60 59 MET HG2 H 2.303 0.004 2 523 60 59 MET HG3 H 2.610 0.003 2 524 60 59 MET HE H 2.058 0.000 1 525 60 59 MET CA C 56.520 0.030 1 526 60 59 MET CB C 34.633 0.041 1 527 60 59 MET CG C 32.946 0.013 1 528 60 59 MET CE C 19.988 0.007 1 529 61 60 CYS H H 8.384 0.002 1 530 61 60 CYS HA H 3.921 0.003 1 531 61 60 CYS HB2 H 2.304 0.002 2 532 61 60 CYS HB3 H 2.963 0.002 2 533 61 60 CYS CA C 63.386 0.034 1 534 61 60 CYS CB C 27.292 0.014 1 535 62 61 GLN H H 8.274 0.004 1 536 62 61 GLN HA H 3.717 0.006 1 537 62 61 GLN HB2 H 1.664 0.001 2 538 62 61 GLN HB3 H 1.997 0.001 2 539 62 61 GLN HG2 H 2.095 0.002 2 540 62 61 GLN HG3 H 2.362 0.002 2 541 62 61 GLN HE21 H 6.510 0.007 2 542 62 61 GLN HE22 H 6.971 0.000 2 543 62 61 GLN CA C 58.400 0.000 1 544 62 61 GLN CB C 27.400 0.000 1 545 62 61 GLN CG C 33.602 0.043 1 546 63 62 GLN H H 7.749 0.002 1 547 63 62 GLN HA H 3.517 0.002 1 548 63 62 GLN HB2 H 1.539 0.001 2 549 63 62 GLN HB3 H 1.792 0.001 2 550 63 62 GLN HG2 H 2.101 0.002 2 551 63 62 GLN HG3 H 2.167 0.003 2 552 63 62 GLN HE21 H 6.652 0.000 2 553 63 62 GLN CA C 58.183 0.000 1 554 63 62 GLN CB C 27.937 0.015 1 555 63 62 GLN CG C 33.494 0.039 1 556 64 63 GLY H H 8.029 0.000 1 557 64 63 GLY HA2 H 3.124 0.009 2 558 64 63 GLY HA3 H 3.124 0.009 2 559 64 63 GLY CA C 47.401 0.074 1 560 65 64 LEU H H 7.908 0.005 1 561 65 64 LEU HA H 3.910 0.003 1 562 65 64 LEU HB2 H 1.145 0.002 2 563 65 64 LEU HB3 H 1.576 0.004 2 564 65 64 LEU HG H 1.508 0.000 1 565 65 64 LEU HD1 H 0.487 0.003 1 566 65 64 LEU HD2 H 0.766 0.006 1 567 65 64 LEU CA C 56.300 0.015 1 568 65 64 LEU CB C 41.395 0.017 1 569 65 64 LEU CG C 27.338 0.000 1 570 65 64 LEU CD1 C 24.792 0.007 2 571 65 64 LEU CD2 C 24.150 0.000 2 572 66 65 ARG H H 6.974 0.007 1 573 66 65 ARG HA H 3.649 0.005 1 574 66 65 ARG HB2 H 0.883 0.003 2 575 66 65 ARG HB3 H 1.067 0.005 2 576 66 65 ARG HG2 H 1.421 0.001 2 577 66 65 ARG HG3 H 1.109 0.000 2 578 66 65 ARG HD2 H 2.702 0.002 2 579 66 65 ARG HD3 H 2.743 0.002 2 580 66 65 ARG CA C 57.624 0.000 1 581 66 65 ARG CB C 28.748 0.022 1 582 66 65 ARG CG C 26.272 0.053 1 583 66 65 ARG CD C 42.898 0.015 1 584 67 66 TYR H H 7.069 0.000 1 585 67 66 TYR HA H 4.709 0.009 1 586 67 66 TYR HB2 H 2.149 0.017 2 587 67 66 TYR HB3 H 3.442 0.004 2 588 67 66 TYR HD1 H 6.714 0.008 3 589 67 66 TYR HD2 H 6.714 0.008 3 590 67 66 TYR HE1 H 6.408 0.002 3 591 67 66 TYR HE2 H 6.408 0.002 3 592 67 66 TYR CB C 38.621 0.071 1 593 68 67 THR H H 7.041 0.003 1 594 68 67 THR HA H 4.370 0.003 1 595 68 67 THR HB H 4.370 0.003 1 596 68 67 THR HG2 H 0.841 0.005 1 597 68 67 THR CA C 59.524 0.047 1 598 68 67 THR CB C 69.067 0.034 1 599 68 67 THR CG2 C 21.587 0.001 1 600 69 68 SER HA H 4.317 0.000 1 601 69 68 SER HB2 H 3.717 0.002 2 602 69 68 SER HB3 H 3.852 0.004 2 603 69 68 SER CA C 58.836 0.006 1 604 69 68 SER CB C 63.332 0.024 1 605 70 69 THR H H 7.816 0.000 1 606 70 69 THR HA H 4.321 0.003 1 607 70 69 THR HB H 4.312 0.000 1 608 70 69 THR HG2 H 1.050 0.001 1 609 70 69 THR CA C 60.639 0.039 1 610 70 69 THR CB C 69.491 0.000 1 611 70 69 THR CG2 C 21.361 0.000 1 612 71 70 ALA H H 8.433 0.000 1 613 71 70 ALA HA H 3.999 0.000 1 614 71 70 ALA HB H 1.225 0.000 1 615 71 70 ALA CA C 53.708 0.007 1 616 71 70 ALA CB C 18.000 0.000 1 617 72 71 GLU H H 8.197 0.009 1 618 72 71 GLU HA H 3.968 0.007 1 619 72 71 GLU HB2 H 1.473 0.000 2 620 72 71 GLU HB3 H 1.544 0.000 2 621 72 71 GLU HG2 H 1.701 0.000 2 622 72 71 GLU HG3 H 1.701 0.000 2 623 72 71 GLU CA C 57.354 0.000 1 624 72 71 GLU CB C 28.943 0.153 1 625 72 71 GLU CG C 30.800 0.000 1 626 73 72 HIS H H 7.525 0.004 1 627 73 72 HIS HA H 4.850 0.010 1 628 73 72 HIS HB2 H 2.792 0.008 2 629 73 72 HIS HB3 H 3.167 0.013 2 630 73 72 HIS HD2 H 6.938 0.009 1 631 73 72 HIS HE1 H 7.564 0.001 1 632 73 72 HIS CA C 55.123 0.042 1 633 73 72 HIS CB C 30.987 0.054 1 634 74 73 VAL H H 7.204 0.006 1 635 74 73 VAL HA H 3.510 0.001 1 636 74 73 VAL HB H 1.919 0.003 1 637 74 73 VAL HG1 H 0.877 0.000 1 638 74 73 VAL HG2 H 0.811 0.001 1 639 74 73 VAL CA C 66.156 0.003 1 640 74 73 VAL CB C 31.186 0.022 1 641 74 73 VAL CG1 C 21.461 0.019 2 642 74 73 VAL CG2 C 20.201 0.132 2 643 75 74 ALA H H 8.494 0.000 1 644 75 74 ALA HA H 4.101 0.007 1 645 75 74 ALA HB H 1.271 0.005 1 646 75 74 ALA CA C 54.500 0.000 1 647 75 74 ALA CB C 17.282 0.023 1 648 76 75 ILE H H 7.972 0.034 1 649 76 75 ILE HA H 3.864 0.005 1 650 76 75 ILE HB H 1.735 0.002 1 651 76 75 ILE HG12 H 1.091 0.007 2 652 76 75 ILE HG13 H 1.414 0.028 2 653 76 75 ILE HG2 H 0.841 0.011 1 654 76 75 ILE HD1 H 0.718 0.006 1 655 76 75 ILE CA C 62.100 0.000 1 656 76 75 ILE CB C 37.072 0.013 1 657 76 75 ILE CG1 C 28.908 0.058 1 658 76 75 ILE CG2 C 17.697 0.024 1 659 76 75 ILE CD1 C 13.213 0.017 1 660 77 76 ARG H H 8.540 0.002 1 661 77 76 ARG HA H 3.734 0.000 1 662 77 76 ARG HB2 H 1.775 0.000 2 663 77 76 ARG HB3 H 1.928 0.000 2 664 77 76 ARG HG2 H 1.301 0.002 2 665 77 76 ARG HG3 H 1.478 0.002 2 666 77 76 ARG HD2 H 2.970 0.002 2 667 77 76 ARG HD3 H 2.970 0.002 2 668 77 76 ARG CA C 59.732 0.000 1 669 77 76 ARG CB C 29.800 0.000 1 670 77 76 ARG CG C 26.332 0.100 1 671 77 76 ARG CD C 43.254 0.048 1 672 78 77 SER H H 7.689 0.001 1 673 78 77 SER HA H 4.096 0.007 1 674 78 77 SER HB2 H 3.808 0.014 2 675 78 77 SER HB3 H 3.808 0.014 2 676 78 77 SER CA C 61.213 0.011 1 677 78 77 SER CB C 62.023 0.024 1 678 79 78 LYS H H 7.328 0.006 1 679 79 78 LYS HA H 3.998 0.005 1 680 79 78 LYS HB2 H 1.517 0.007 2 681 79 78 LYS HB3 H 1.834 0.006 2 682 79 78 LYS HG2 H 1.234 0.008 2 683 79 78 LYS HG3 H 1.370 0.003 2 684 79 78 LYS HD2 H 1.371 0.009 2 685 79 78 LYS HD3 H 1.371 0.009 2 686 79 78 LYS HE2 H 2.685 0.009 2 687 79 78 LYS HE3 H 2.685 0.009 2 688 79 78 LYS CA C 58.682 0.074 1 689 79 78 LYS CB C 31.678 0.062 1 690 79 78 LYS CG C 24.458 0.023 1 691 79 78 LYS CD C 28.457 0.019 1 692 79 78 LYS CE C 41.347 0.007 1 693 80 79 LEU H H 8.470 0.012 1 694 80 79 LEU HA H 3.699 0.008 1 695 80 79 LEU HB2 H 1.029 0.006 2 696 80 79 LEU HB3 H 2.050 0.013 2 697 80 79 LEU HG H 1.496 0.005 1 698 80 79 LEU HD1 H 0.826 0.013 1 699 80 79 LEU HD2 H 0.570 0.003 1 700 80 79 LEU CA C 58.230 0.000 1 701 80 79 LEU CB C 42.289 0.030 1 702 80 79 LEU CG C 26.483 0.000 1 703 80 79 LEU CD1 C 24.329 0.060 2 704 80 79 LEU CD2 C 26.259 0.006 2 705 81 80 GLN H H 8.381 0.005 1 706 81 80 GLN HA H 3.699 0.003 1 707 81 80 GLN HB2 H 1.840 0.002 2 708 81 80 GLN HB3 H 2.092 0.000 2 709 81 80 GLN HG2 H 2.156 0.001 2 710 81 80 GLN HG3 H 2.296 0.004 2 711 81 80 GLN HE21 H 7.627 0.001 2 712 81 80 GLN HE22 H 6.462 0.002 2 713 81 80 GLN CA C 58.309 0.000 1 714 81 80 GLN CB C 27.518 0.017 1 715 81 80 GLN CG C 33.050 0.028 1 716 82 81 TYR H H 7.824 0.002 1 717 82 81 TYR HA H 4.130 0.007 1 718 82 81 TYR HB2 H 2.914 0.011 2 719 82 81 TYR HB3 H 3.083 0.008 2 720 82 81 TYR HD1 H 6.915 0.009 3 721 82 81 TYR HD2 H 6.915 0.009 3 722 82 81 TYR HE1 H 6.616 0.003 3 723 82 81 TYR HE2 H 6.616 0.003 3 724 82 81 TYR CA C 60.304 0.023 1 725 82 81 TYR CB C 37.712 0.036 1 726 83 82 ARG H H 8.180 0.003 1 727 83 82 ARG HA H 3.709 0.013 1 728 83 82 ARG HB2 H 1.483 0.000 2 729 83 82 ARG HB3 H 1.897 0.003 2 730 83 82 ARG HG2 H 1.317 0.004 2 731 83 82 ARG HG3 H 1.690 0.000 2 732 83 82 ARG HD2 H 3.378 0.000 2 733 83 82 ARG HD3 H 3.378 0.000 2 734 83 82 ARG CA C 59.682 0.000 1 735 83 82 ARG CB C 29.429 0.101 1 736 83 82 ARG CG C 29.200 0.000 1 737 83 82 ARG CD C 39.375 0.000 1 738 84 83 LEU H H 8.215 0.020 1 739 84 83 LEU HA H 3.715 0.004 1 740 84 83 LEU HB2 H 1.209 0.038 2 741 84 83 LEU HB3 H 1.907 0.004 2 742 84 83 LEU HG H 1.252 0.001 1 743 84 83 LEU HD1 H 0.756 0.003 1 744 84 83 LEU HD2 H 0.605 0.000 1 745 84 83 LEU CA C 58.135 0.012 1 746 84 83 LEU CB C 41.274 0.016 1 747 84 83 LEU CG C 26.404 0.006 1 748 84 83 LEU CD1 C 24.785 0.059 2 749 84 83 LEU CD2 C 25.473 0.020 2 750 85 84 GLU H H 7.620 0.003 1 751 85 84 GLU HA H 3.720 0.020 1 752 85 84 GLU HB2 H 1.780 0.000 2 753 85 84 GLU HB3 H 1.883 0.000 2 754 85 84 GLU HG2 H 1.998 0.004 2 755 85 84 GLU HG3 H 2.290 0.000 2 756 85 84 GLU CA C 58.286 0.000 1 757 85 84 GLU CB C 28.528 0.002 1 758 85 84 GLU CG C 36.166 0.067 1 759 86 85 LEU H H 8.034 0.007 1 760 86 85 LEU HA H 3.663 0.003 1 761 86 85 LEU HB2 H 1.308 0.011 2 762 86 85 LEU HB3 H 1.308 0.011 2 763 86 85 LEU HG H 1.161 0.009 1 764 86 85 LEU HD1 H 0.688 0.002 1 765 86 85 LEU HD2 H 0.566 0.011 1 766 86 85 LEU CA C 57.238 0.012 1 767 86 85 LEU CB C 41.900 0.014 1 768 86 85 LEU CG C 26.115 0.167 1 769 86 85 LEU CD1 C 20.143 0.105 2 770 86 85 LEU CD2 C 26.288 0.000 2 771 87 86 ALA H H 8.166 0.000 1 772 87 86 ALA HA H 3.694 0.002 1 773 87 86 ALA HB H 1.371 0.005 1 774 87 86 ALA CA C 54.700 0.000 1 775 87 86 ALA CB C 18.314 0.012 1 776 88 87 GLN H H 8.568 0.002 1 777 88 87 GLN HA H 3.731 0.003 1 778 88 87 GLN HB2 H 1.701 0.000 2 779 88 87 GLN HB3 H 1.955 0.000 2 780 88 87 GLN HG2 H 2.068 0.004 2 781 88 87 GLN HG3 H 2.388 0.000 2 782 88 87 GLN HE21 H 7.136 0.000 2 783 88 87 GLN HE22 H 5.322 0.000 2 784 88 87 GLN CA C 58.273 0.000 1 785 88 87 GLN CB C 28.090 0.011 1 786 88 87 GLN CG C 34.031 0.076 1 787 89 88 GLY H H 7.812 0.000 1 788 89 88 GLY HA2 H 3.541 0.002 2 789 89 88 GLY HA3 H 3.668 0.003 2 790 89 88 GLY CA C 45.466 0.012 1 791 90 89 ALA H H 7.135 0.001 1 792 90 89 ALA HA H 3.703 0.003 1 793 90 89 ALA HB H 0.372 0.000 1 794 90 89 ALA CA C 52.478 0.001 1 795 90 89 ALA CB C 16.691 0.001 1 796 91 90 VAL H H 7.126 0.004 1 797 91 90 VAL HA H 3.766 0.011 1 798 91 90 VAL HB H 1.895 0.003 1 799 91 90 VAL HG1 H 0.812 0.000 1 800 91 90 VAL HG2 H 0.740 0.006 1 801 91 90 VAL CA C 62.858 0.012 1 802 91 90 VAL CB C 31.648 0.048 1 803 91 90 VAL CG1 C 20.848 0.002 2 804 91 90 VAL CG2 C 20.358 0.080 2 805 92 91 GLY H H 7.880 0.000 1 806 92 91 GLY HA2 H 3.766 0.002 2 807 92 91 GLY HA3 H 3.766 0.002 2 808 92 91 GLY CA C 44.736 0.014 1 809 93 92 SER H H 7.912 0.004 1 810 93 92 SER HA H 4.279 0.004 1 811 93 92 SER HB2 H 3.670 0.001 2 812 93 92 SER HB3 H 3.670 0.001 2 813 93 92 SER CA C 57.702 0.014 1 814 93 92 SER CB C 63.305 0.024 1 815 94 93 VAL H H 7.912 0.001 1 816 94 93 VAL HA H 3.956 0.003 1 817 94 93 VAL HB H 1.895 0.001 1 818 94 93 VAL HG1 H 0.735 0.000 1 819 94 93 VAL HG2 H 0.733 0.000 1 820 94 93 VAL CA C 61.657 0.017 1 821 94 93 VAL CB C 31.967 0.000 1 822 94 93 VAL CG1 C 19.893 0.000 2 823 94 93 VAL CG2 C 20.153 0.000 2 824 95 94 GLN H H 8.227 0.000 1 825 95 94 GLN HA H 4.144 0.002 1 826 95 94 GLN HB2 H 1.818 0.000 2 827 95 94 GLN HB3 H 1.724 0.000 2 828 95 94 GLN HG2 H 2.117 0.000 2 829 95 94 GLN HG3 H 2.117 0.000 2 830 95 94 GLN HE21 H 7.308 0.000 2 831 95 94 GLN HE22 H 6.691 0.000 2 832 95 94 GLN CA C 54.802 0.000 1 833 95 94 GLN CB C 28.880 0.020 1 834 95 94 GLN CG C 33.194 0.009 1 835 96 95 ILE H H 7.718 0.001 1 836 96 95 ILE HA H 4.113 0.010 1 837 96 95 ILE HB H 1.575 0.005 1 838 96 95 ILE HG12 H 0.633 0.002 1 839 96 95 ILE HG13 H 0.633 0.002 1 840 96 95 ILE HG2 H 0.670 0.001 1 841 96 95 ILE CA C 57.053 0.032 1 842 96 95 ILE CB C 40.083 0.013 1 843 96 95 ILE CG1 C 22.565 0.100 1 844 96 95 ILE CG2 C 16.529 0.013 1 845 97 96 PRO HA H 4.219 0.013 1 846 97 96 PRO HB2 H 1.623 0.010 2 847 97 96 PRO HB3 H 2.051 0.003 2 848 97 96 PRO HG2 H 1.780 0.015 2 849 97 96 PRO HG3 H 1.780 0.015 2 850 97 96 PRO HD2 H 3.468 0.006 2 851 97 96 PRO HD3 H 3.689 0.001 2 852 97 96 PRO CA C 62.447 0.030 1 853 97 96 PRO CB C 31.535 0.024 1 854 97 96 PRO CG C 26.834 0.069 1 855 97 96 PRO CD C 50.452 0.040 1 856 98 97 VAL H H 8.101 0.006 1 857 98 97 VAL HA H 3.870 0.006 1 858 98 97 VAL HB H 1.828 0.000 1 859 98 97 VAL CA C 61.853 0.000 1 860 98 97 VAL CB C 32.192 0.000 1 861 99 98 VAL H H 8.060 0.017 1 862 99 98 VAL HA H 3.849 0.002 1 863 99 98 VAL HB H 1.804 0.004 1 864 99 98 VAL HG1 H 0.746 0.000 1 865 99 98 VAL HG2 H 0.746 0.000 1 866 99 98 VAL CA C 61.812 0.041 1 867 99 98 VAL CB C 32.000 0.000 1 868 99 98 VAL CG1 C 20.236 0.000 2 869 99 98 VAL CG2 C 20.200 0.000 2 870 100 99 GLU H H 8.361 0.010 1 871 100 99 GLU HA H 4.136 0.002 1 872 100 99 GLU HB2 H 1.672 0.003 2 873 100 99 GLU HB3 H 1.809 0.012 2 874 100 99 GLU HG2 H 2.026 0.021 2 875 100 99 GLU HG3 H 2.026 0.021 2 876 100 99 GLU CA C 55.528 0.098 1 877 100 99 GLU CB C 29.797 0.057 1 878 100 99 GLU CG C 35.636 0.045 1 879 101 100 VAL H H 8.056 0.006 1 880 101 100 VAL HA H 3.872 0.000 1 881 101 100 VAL HB H 1.814 0.014 1 882 101 100 VAL HG1 H 0.689 0.000 1 883 101 100 VAL HG2 H 0.689 0.000 1 884 101 100 VAL CA C 61.631 0.000 1 885 101 100 VAL CB C 32.400 0.000 1 886 101 100 VAL CG1 C 20.400 0.000 2 887 101 100 VAL CG2 C 20.400 0.000 2 888 102 101 ASP H H 8.182 0.000 1 889 102 101 ASP HA H 4.355 0.010 1 890 102 101 ASP HB2 H 2.333 0.005 2 891 102 101 ASP HB3 H 2.438 0.003 2 892 102 101 ASP CA C 53.748 0.001 1 893 102 101 ASP CB C 40.455 0.007 1 894 103 102 GLU H H 8.059 0.017 1 895 103 102 GLU HA H 4.037 0.004 1 896 103 102 GLU HB2 H 1.661 0.000 2 897 103 102 GLU HB3 H 1.800 0.000 2 898 103 102 GLU HG2 H 1.973 0.003 2 899 103 102 GLU HG3 H 2.022 0.001 2 900 103 102 GLU CA C 55.437 0.000 1 901 103 102 GLU CB C 29.852 0.045 1 902 103 102 GLU CG C 35.589 0.057 1 903 104 103 LEU H H 8.093 0.001 1 904 104 103 LEU HA H 4.294 0.003 1 905 104 103 LEU HB2 H 1.345 0.002 2 906 104 103 LEU HB3 H 1.131 0.001 2 907 104 103 LEU HG H 1.355 0.002 1 908 104 103 LEU HD1 H 0.589 0.000 1 909 104 103 LEU HD2 H 0.521 0.000 1 910 104 103 LEU CA C 52.196 0.000 1 911 104 103 LEU CB C 40.990 0.037 1 912 104 103 LEU CG C 26.267 0.020 1 913 104 103 LEU CD1 C 24.625 0.000 2 914 104 103 LEU CD2 C 22.526 0.000 2 915 105 104 PRO HA H 4.174 0.009 1 916 105 104 PRO HB2 H 1.659 0.003 2 917 105 104 PRO HB3 H 2.043 0.003 2 918 105 104 PRO HG2 H 1.740 0.004 2 919 105 104 PRO HG3 H 1.740 0.004 2 920 105 104 PRO HD2 H 3.226 0.001 2 921 105 104 PRO HD3 H 3.515 0.005 2 922 105 104 PRO CA C 62.294 0.020 1 923 105 104 PRO CB C 31.442 0.026 1 924 105 104 PRO CG C 26.806 0.014 1 925 105 104 PRO CD C 49.796 0.041 1 926 106 105 GLU H H 8.400 0.003 1 927 106 105 GLU HA H 3.959 0.006 1 928 106 105 GLU HB2 H 1.764 0.003 2 929 106 105 GLU HB3 H 1.764 0.003 2 930 106 105 GLU HG2 H 2.052 0.012 2 931 106 105 GLU HG3 H 2.052 0.012 2 932 106 105 GLU CA C 56.725 0.027 1 933 106 105 GLU CB C 29.294 0.037 1 934 106 105 GLU CG C 35.570 0.069 1 935 107 106 GLY HA2 H 3.623 0.002 2 936 107 106 GLY HA3 H 3.770 0.003 2 937 107 106 GLY CA C 44.648 0.013 1 938 108 107 TYR H H 7.696 0.006 1 939 108 107 TYR HA H 4.193 0.006 1 940 108 107 TYR HB2 H 2.780 0.011 2 941 108 107 TYR HB3 H 2.780 0.011 2 942 108 107 TYR HD1 H 6.861 0.006 3 943 108 107 TYR HD2 H 6.861 0.006 3 944 108 107 TYR HE1 H 6.598 0.004 3 945 108 107 TYR HE2 H 6.598 0.004 3 946 108 107 TYR CA C 57.802 0.023 1 947 108 107 TYR CB C 38.204 0.015 1 948 109 108 ASP H H 8.168 0.020 1 949 109 108 ASP HA H 4.312 0.001 1 950 109 108 ASP HB2 H 2.341 0.011 2 951 109 108 ASP HB3 H 2.429 0.007 2 952 109 108 ASP CA C 53.112 0.027 1 953 109 108 ASP CB C 40.552 0.006 1 954 110 109 ARG H H 8.164 0.003 1 955 110 109 ARG HA H 4.015 0.002 1 956 110 109 ARG HB2 H 1.552 0.003 2 957 110 109 ARG HB3 H 1.705 0.001 2 958 110 109 ARG HG2 H 1.432 0.000 2 959 110 109 ARG HG3 H 1.432 0.000 2 960 110 109 ARG HD2 H 2.973 0.000 2 961 110 109 ARG HD3 H 2.973 0.000 2 962 110 109 ARG CA C 56.033 0.000 1 963 110 109 ARG CB C 29.558 0.055 1 964 110 109 ARG CG C 26.565 0.000 1 965 110 109 ARG CD C 42.710 0.000 1 966 111 110 SER H H 8.214 0.000 1 967 111 110 SER HA H 4.126 0.000 1 968 111 110 SER HB2 H 3.696 0.005 2 969 111 110 SER HB3 H 3.696 0.005 2 970 111 110 SER CA C 58.672 0.000 1 971 111 110 SER CB C 63.052 0.048 1 stop_ save_