data_18447 ####################### # 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 18447 _BMRB_flat_file_name bmr18447.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 . . 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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 680 "13C chemical shifts" 346 "15N chemical shifts" 119 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 in complex with the Hsp90 C-terminal tail' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'yeast Tah1' $entity_1 'Hsp90 C-terminal tail' $entity_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _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 18445 entity 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_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1038.046 _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ADTEMEEVD loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 701 ALA 2 702 ASP 3 703 THR 4 704 GLU 5 705 MET 6 706 GLU 7 707 GLU 8 708 VAL 9 709 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UniProtKB P02829 Hsp90 . . . . . 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_1 'bakers yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae $entity_2 '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_1 'recombinant technology' . . . . pKHS $entity_2 'chemical synthesis' . . . . . 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 1 mM '[U-100% 13C; U-100% 15N]' $entity_2 1 mM 'natural abundance' '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 1 mM '[U-100% 13C; U-100% 15N]' $entity_2 1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 100 % '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 processing 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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_F1-filtered,_F2-filtered_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1-filtered, F2-filtered NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_13C_F1-filtered,_F3_edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-filtered, F3 edited NOESY' _Sample_label $sample_1 save_ save_3D_15N_F1-filtered,_F2_edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N F1-filtered, F2 edited NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_F1-filtered,_F2-filtered_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1-filtered, F2-filtered NOESY' _Sample_label $sample_2 save_ save_2D_13C_F1-filtered,_F2-edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C F1-filtered, F2-edited NOESY' _Sample_label $sample_2 save_ save_3D_13C_F1-filtered,_F3-edited_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-filtered, F3-edited NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_13C_F1-filtered,_F3-edited_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C F1-filtered, F3-edited NOESY aromatic' _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_1 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_F1-filterd,_F2-filtered_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1-filterd, F2-filtered TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 '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 . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '2D 1H-13C HSQC' '3D H(CCO)NH' '2D F1-filtered, F2-filtered NOESY' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '2D F1-filterd, F2-filtered TOCSY' 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 '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 0.003 1 2 4 3 PHE HA H 3.874 0.007 1 3 4 3 PHE HB2 H 2.969 0.009 2 4 4 3 PHE HB3 H 2.775 0.009 2 5 4 3 PHE HD1 H 6.925 0.000 3 6 4 3 PHE HD2 H 6.925 0.000 3 7 4 3 PHE HE1 H 7.213 0.000 3 8 4 3 PHE HE2 H 7.213 0.000 3 9 4 3 PHE HZ H 6.803 0.000 1 10 4 3 PHE CA C 61.706 0.028 1 11 4 3 PHE CB C 39.897 0.031 1 12 4 3 PHE CD1 C 132.295 0.000 3 13 4 3 PHE CE1 C 131.355 0.000 3 14 4 3 PHE CZ C 129.448 0.000 1 15 4 3 PHE N N 120.902 0.000 1 16 5 4 GLU H H 7.965 0.013 1 17 5 4 GLU HA H 3.766 0.009 1 18 5 4 GLU HB2 H 2.007 0.007 2 19 5 4 GLU HB3 H 1.795 0.008 2 20 5 4 GLU HG2 H 2.301 0.007 2 21 5 4 GLU HG3 H 2.301 0.007 2 22 5 4 GLU CA C 59.510 0.020 1 23 5 4 GLU CB C 28.927 0.058 1 24 5 4 GLU CG C 36.596 0.033 1 25 5 4 GLU N N 116.709 0.000 1 26 6 5 LYS H H 7.848 0.009 1 27 6 5 LYS HA H 3.940 0.007 1 28 6 5 LYS HB2 H 1.773 0.014 2 29 6 5 LYS HB3 H 1.719 0.006 2 30 6 5 LYS HG2 H 1.427 0.011 2 31 6 5 LYS HG3 H 1.280 0.006 2 32 6 5 LYS HD2 H 1.502 0.006 2 33 6 5 LYS HD3 H 1.502 0.006 2 34 6 5 LYS HE2 H 2.789 0.008 2 35 6 5 LYS HE3 H 2.789 0.008 2 36 6 5 LYS CA C 59.092 0.023 1 37 6 5 LYS CB C 32.014 0.030 1 38 6 5 LYS CG C 24.830 0.019 1 39 6 5 LYS CD C 28.815 0.016 1 40 6 5 LYS CE C 41.970 0.014 1 41 6 5 LYS N N 119.956 0.000 1 42 7 6 GLN H H 8.336 0.007 1 43 7 6 GLN HA H 3.891 0.003 1 44 7 6 GLN HB2 H 1.612 0.006 2 45 7 6 GLN HB3 H 1.612 0.006 2 46 7 6 GLN HG2 H 2.344 0.007 2 47 7 6 GLN HG3 H 2.016 0.011 2 48 7 6 GLN HE21 H 6.408 0.000 2 49 7 6 GLN HE22 H 6.959 0.000 2 50 7 6 GLN CA C 59.105 0.006 1 51 7 6 GLN CB C 28.152 0.016 1 52 7 6 GLN CG C 34.960 0.023 1 53 7 6 GLN N N 120.044 0.000 1 54 7 6 GLN NE2 N 108.549 0.002 1 55 8 7 LYS H H 8.297 0.010 1 56 8 7 LYS HA H 3.484 0.007 1 57 8 7 LYS HB2 H 1.805 0.011 2 58 8 7 LYS HB3 H 1.150 0.012 2 59 8 7 LYS HG2 H 1.321 0.006 2 60 8 7 LYS HG3 H 0.924 0.013 2 61 8 7 LYS HD2 H 2.028 0.009 2 62 8 7 LYS HD3 H 1.195 0.007 2 63 8 7 LYS HE2 H 3.019 0.003 2 64 8 7 LYS HE3 H 2.670 0.005 2 65 8 7 LYS CA C 60.654 0.016 1 66 8 7 LYS CB C 31.071 0.055 1 67 8 7 LYS CG C 23.434 0.063 1 68 8 7 LYS CD C 29.043 0.049 1 69 8 7 LYS CE C 40.542 0.031 1 70 8 7 LYS N N 122.050 0.000 1 71 9 8 GLU H H 8.060 0.010 1 72 9 8 GLU HA H 3.846 0.006 1 73 9 8 GLU HB2 H 1.994 0.010 2 74 9 8 GLU HB3 H 1.994 0.010 2 75 9 8 GLU HG2 H 2.258 0.015 2 76 9 8 GLU HG3 H 2.151 0.006 2 77 9 8 GLU CA C 59.182 0.030 1 78 9 8 GLU CB C 29.133 0.027 1 79 9 8 GLU CG C 36.016 0.018 1 80 9 8 GLU N N 118.354 0.000 1 81 10 9 GLN H H 8.037 0.007 1 82 10 9 GLN HA H 3.993 0.010 1 83 10 9 GLN HB2 H 1.899 0.008 2 84 10 9 GLN HB3 H 2.084 0.011 2 85 10 9 GLN HG2 H 2.281 0.007 2 86 10 9 GLN HG3 H 2.281 0.007 2 87 10 9 GLN HE21 H 6.689 0.004 2 88 10 9 GLN HE22 H 7.012 0.001 2 89 10 9 GLN CA C 58.831 0.012 1 90 10 9 GLN CB C 27.984 0.029 1 91 10 9 GLN CG C 33.472 0.019 1 92 10 9 GLN N N 120.774 0.000 1 93 10 9 GLN NE2 N 110.420 0.025 1 94 11 10 GLY H H 8.597 0.006 1 95 11 10 GLY HA2 H 3.250 0.000 2 96 11 10 GLY HA3 H 3.133 0.000 2 97 11 10 GLY CA C 48.052 0.013 1 98 11 10 GLY N N 108.620 0.000 1 99 12 11 ASN H H 8.874 0.009 1 100 12 11 ASN HA H 4.369 0.008 1 101 12 11 ASN HB2 H 2.838 0.010 2 102 12 11 ASN HB3 H 2.585 0.015 2 103 12 11 ASN HD21 H 7.119 0.000 2 104 12 11 ASN HD22 H 7.190 0.000 2 105 12 11 ASN CA C 55.381 0.081 1 106 12 11 ASN CB C 36.414 0.078 1 107 12 11 ASN N N 120.846 0.000 1 108 12 11 ASN ND2 N 108.444 0.004 1 109 13 12 SER H H 8.281 0.009 1 110 13 12 SER HA H 4.108 0.003 1 111 13 12 SER HB2 H 3.885 0.001 2 112 13 12 SER HB3 H 3.885 0.001 2 113 13 12 SER CA C 61.486 0.001 1 114 13 12 SER CB C 59.274 0.000 1 115 13 12 SER N N 118.136 0.000 1 116 14 13 LEU H H 7.876 0.008 1 117 14 13 LEU HA H 3.824 0.008 1 118 14 13 LEU HB2 H 1.771 0.009 2 119 14 13 LEU HB3 H 1.428 0.013 2 120 14 13 LEU HG H 1.633 0.006 1 121 14 13 LEU HD1 H 0.663 0.013 1 122 14 13 LEU CA C 58.159 0.020 1 123 14 13 LEU CB C 40.483 0.053 1 124 14 13 LEU CG C 26.594 0.078 1 125 14 13 LEU CD1 C 22.910 0.006 2 126 14 13 LEU N N 123.268 0.000 1 127 15 14 PHE H H 8.808 0.013 1 128 15 14 PHE HA H 3.434 0.001 1 129 15 14 PHE HB2 H 3.458 0.010 2 130 15 14 PHE HB3 H 3.114 0.011 2 131 15 14 PHE HD1 H 7.056 0.005 3 132 15 14 PHE HD2 H 7.056 0.005 3 133 15 14 PHE HE1 H 7.072 0.000 3 134 15 14 PHE HE2 H 7.072 0.000 3 135 15 14 PHE CA C 62.426 0.002 1 136 15 14 PHE CB C 39.931 0.017 1 137 15 14 PHE CD1 C 131.761 0.000 3 138 15 14 PHE CE1 C 131.421 0.000 3 139 15 14 PHE N N 121.447 0.000 1 140 16 15 LYS H H 8.431 0.006 1 141 16 15 LYS HA H 3.882 0.005 1 142 16 15 LYS HB2 H 1.930 0.012 2 143 16 15 LYS HB3 H 1.930 0.012 2 144 16 15 LYS HG2 H 1.647 0.004 2 145 16 15 LYS HG3 H 1.532 0.007 2 146 16 15 LYS HD2 H 1.642 0.006 2 147 16 15 LYS HD3 H 1.575 0.010 2 148 16 15 LYS HE2 H 2.840 0.018 2 149 16 15 LYS HE3 H 2.840 0.018 2 150 16 15 LYS CA C 59.295 0.024 1 151 16 15 LYS CB C 32.116 0.032 1 152 16 15 LYS CG C 25.970 0.012 1 153 16 15 LYS CD C 29.151 0.033 1 154 16 15 LYS CE C 42.076 0.118 1 155 16 15 LYS N N 121.170 0.000 1 156 17 16 GLN H H 7.317 0.003 1 157 17 16 GLN HA H 4.081 0.005 1 158 17 16 GLN HB2 H 2.046 0.006 2 159 17 16 GLN HB3 H 1.886 0.008 2 160 17 16 GLN HG2 H 2.384 0.005 2 161 17 16 GLN HG3 H 2.182 0.008 2 162 17 16 GLN HE21 H 6.641 0.006 2 163 17 16 GLN HE22 H 6.825 0.007 2 164 17 16 GLN CA C 55.886 0.009 1 165 17 16 GLN CB C 30.510 0.025 1 166 17 16 GLN CG C 34.464 0.043 1 167 17 16 GLN N N 115.846 0.000 1 168 17 16 GLN NE2 N 110.846 0.007 1 169 18 17 GLY H H 7.483 0.006 1 170 18 17 GLY HA2 H 3.595 0.005 2 171 18 17 GLY HA3 H 2.460 0.006 2 172 18 17 GLY CA C 44.095 0.007 1 173 18 17 GLY N N 107.434 0.000 1 174 19 18 LEU H H 7.490 0.006 1 175 19 18 LEU HA H 4.194 0.004 1 176 19 18 LEU HB2 H 1.379 0.008 2 177 19 18 LEU HB3 H 1.307 0.005 2 178 19 18 LEU HG H 1.080 0.007 1 179 19 18 LEU HD1 H 0.597 0.005 1 180 19 18 LEU HD2 H 0.528 0.000 1 181 19 18 LEU CA C 52.346 0.004 1 182 19 18 LEU CB C 38.453 0.029 1 183 19 18 LEU CG C 26.459 0.013 1 184 19 18 LEU CD1 C 25.864 0.011 2 185 19 18 LEU CD2 C 22.937 0.003 2 186 19 18 LEU N N 124.457 0.000 1 187 20 19 TYR H H 6.500 0.004 1 188 20 19 TYR HA H 3.866 0.006 1 189 20 19 TYR HB2 H 3.014 0.010 2 190 20 19 TYR HB3 H 2.500 0.004 2 191 20 19 TYR HD1 H 6.686 0.000 3 192 20 19 TYR HD2 H 6.686 0.000 3 193 20 19 TYR HE1 H 6.032 0.000 3 194 20 19 TYR HE2 H 6.032 0.000 3 195 20 19 TYR CA C 61.804 0.010 1 196 20 19 TYR CB C 38.076 0.046 1 197 20 19 TYR CD1 C 131.767 0.000 3 198 20 19 TYR CE1 C 119.495 0.000 3 199 20 19 TYR N N 117.878 0.000 1 200 21 20 ARG H H 8.875 0.007 1 201 21 20 ARG HA H 3.676 0.004 1 202 21 20 ARG HB2 H 1.718 0.011 2 203 21 20 ARG HB3 H 1.602 0.008 2 204 21 20 ARG HG2 H 1.570 0.005 2 205 21 20 ARG HG3 H 1.518 0.004 2 206 21 20 ARG HD2 H 3.003 0.006 2 207 21 20 ARG HD3 H 3.003 0.006 2 208 21 20 ARG CA C 59.140 0.018 1 209 21 20 ARG CB C 28.440 0.021 1 210 21 20 ARG CG C 27.008 0.034 1 211 21 20 ARG CD C 42.274 0.011 1 212 21 20 ARG N N 119.843 0.000 1 213 22 21 GLU H H 9.214 0.007 1 214 22 21 GLU HA H 3.771 0.002 1 215 22 21 GLU HB2 H 1.922 0.011 2 216 22 21 GLU HB3 H 1.852 0.000 2 217 22 21 GLU HG2 H 2.313 0.005 2 218 22 21 GLU HG3 H 2.074 0.006 2 219 22 21 GLU CA C 60.153 0.022 1 220 22 21 GLU CB C 28.267 0.019 1 221 22 21 GLU CG C 37.150 0.083 1 222 22 21 GLU N N 121.817 0.000 1 223 23 22 ALA H H 8.171 0.006 1 224 23 22 ALA HA H 3.443 0.004 1 225 23 22 ALA HB H 1.325 0.007 1 226 23 22 ALA CA C 55.682 0.002 1 227 23 22 ALA CB C 17.238 0.028 1 228 23 22 ALA N N 122.960 0.000 1 229 24 23 VAL H H 8.143 0.006 1 230 24 23 VAL HA H 3.148 0.006 1 231 24 23 VAL HB H 2.196 0.007 1 232 24 23 VAL HG1 H 1.020 0.009 1 233 24 23 VAL HG2 H 0.784 0.006 1 234 24 23 VAL CA C 68.406 0.011 1 235 24 23 VAL CB C 30.975 0.010 1 236 24 23 VAL CG1 C 25.153 0.010 2 237 24 23 VAL CG2 C 22.063 0.009 2 238 24 23 VAL N N 117.042 0.000 1 239 25 24 HIS H H 7.249 0.008 1 240 25 24 HIS HA H 4.359 0.005 1 241 25 24 HIS HB2 H 3.081 0.007 2 242 25 24 HIS HB3 H 3.031 0.003 2 243 25 24 HIS HD2 H 6.849 0.000 1 244 25 24 HIS HE1 H 7.576 0.000 1 245 25 24 HIS CA C 59.417 0.000 1 246 25 24 HIS CB C 29.501 0.021 1 247 25 24 HIS CD2 C 120.405 0.000 1 248 25 24 HIS CE1 C 138.437 0.000 1 249 25 24 HIS N N 116.786 0.000 1 250 26 25 CYS H H 7.046 0.005 1 251 26 25 CYS HA H 3.929 0.002 1 252 26 25 CYS HB2 H 2.575 0.003 2 253 26 25 CYS HB3 H 2.505 0.004 2 254 26 25 CYS CA C 62.789 0.000 1 255 26 25 CYS CB C 26.605 0.019 1 256 26 25 CYS N N 117.223 0.000 1 257 27 26 TYR H H 8.552 0.007 1 258 27 26 TYR HA H 4.351 0.005 1 259 27 26 TYR HB2 H 3.176 0.007 2 260 27 26 TYR HB3 H 2.662 0.006 2 261 27 26 TYR HD1 H 6.329 0.003 3 262 27 26 TYR HD2 H 6.329 0.003 3 263 27 26 TYR HE1 H 6.715 0.006 3 264 27 26 TYR HE2 H 6.715 0.006 3 265 27 26 TYR CA C 58.019 0.001 1 266 27 26 TYR CB C 35.978 0.015 1 267 27 26 TYR CD2 C 134.609 0.000 3 268 27 26 TYR N N 121.230 0.000 1 269 28 27 ASP H H 9.173 0.002 1 270 28 27 ASP HA H 4.362 0.004 1 271 28 27 ASP HB2 H 2.681 0.005 2 272 28 27 ASP HB3 H 2.327 0.006 2 273 28 27 ASP CA C 57.716 0.006 1 274 28 27 ASP CB C 40.018 0.014 1 275 28 27 ASP N N 120.718 0.000 1 276 29 28 GLN H H 7.286 0.008 1 277 29 28 GLN HA H 3.899 0.004 1 278 29 28 GLN HB2 H 2.017 0.005 2 279 29 28 GLN HB3 H 2.017 0.005 2 280 29 28 GLN HG2 H 2.402 0.002 2 281 29 28 GLN HG3 H 2.200 0.004 2 282 29 28 GLN HE21 H 6.809 0.000 2 283 29 28 GLN HE22 H 6.831 0.000 2 284 29 28 GLN CA C 57.478 0.044 1 285 29 28 GLN CB C 27.234 0.034 1 286 29 28 GLN CG C 33.226 0.092 1 287 29 28 GLN N N 117.501 0.000 1 288 29 28 GLN NE2 N 113.738 0.005 1 289 30 29 LEU H H 7.380 0.007 1 290 30 29 LEU HA H 3.884 0.009 1 291 30 29 LEU HB2 H 1.995 0.011 2 292 30 29 LEU HB3 H 1.285 0.008 2 293 30 29 LEU HG H 1.705 0.010 1 294 30 29 LEU HD1 H 0.463 0.006 1 295 30 29 LEU HD2 H -0.191 0.006 1 296 30 29 LEU CA C 57.269 0.062 1 297 30 29 LEU CB C 39.341 0.032 1 298 30 29 LEU CG C 25.816 0.027 1 299 30 29 LEU CD1 C 25.741 0.020 2 300 30 29 LEU CD2 C 20.796 0.019 2 301 30 29 LEU N N 119.594 0.000 1 302 31 30 ILE H H 7.406 0.007 1 303 31 30 ILE HA H 3.145 0.007 1 304 31 30 ILE HB H 1.433 0.008 1 305 31 30 ILE HG12 H -0.533 0.007 2 306 31 30 ILE HG13 H 1.054 0.006 2 307 31 30 ILE HG2 H 0.488 0.009 1 308 31 30 ILE HD1 H 0.319 0.008 1 309 31 30 ILE CA C 64.731 0.003 1 310 31 30 ILE CB C 38.685 0.025 1 311 31 30 ILE CG1 C 28.998 0.027 1 312 31 30 ILE CG2 C 16.756 0.033 1 313 31 30 ILE CD1 C 15.518 0.010 1 314 31 30 ILE N N 121.255 0.000 1 315 32 31 THR H H 7.539 0.012 1 316 32 31 THR HA H 3.669 0.004 1 317 32 31 THR HB H 3.910 0.003 1 318 32 31 THR HG2 H 1.049 0.004 1 319 32 31 THR CA C 65.693 0.006 1 320 32 31 THR CB C 68.783 0.000 1 321 32 31 THR CG2 C 21.766 0.010 1 322 32 31 THR N N 112.129 0.000 1 323 33 32 ALA H H 7.547 0.006 1 324 33 32 ALA HA H 4.068 0.003 1 325 33 32 ALA HB H 1.588 0.011 1 326 33 32 ALA CA C 54.689 0.006 1 327 33 32 ALA CB C 19.954 0.039 1 328 33 32 ALA N N 121.225 0.000 1 329 34 33 GLN H H 7.944 0.004 1 330 34 33 GLN HA H 4.629 0.014 1 331 34 33 GLN HB2 H 1.860 0.013 2 332 34 33 GLN HB3 H 1.746 0.002 2 333 34 33 GLN HG2 H 2.056 0.003 2 334 34 33 GLN HG3 H 1.893 0.006 2 335 34 33 GLN HE21 H 6.047 0.001 2 336 34 33 GLN HE22 H 6.883 0.007 2 337 34 33 GLN CA C 53.211 0.000 1 338 34 33 GLN CB C 29.874 0.012 1 339 34 33 GLN CG C 32.994 0.019 1 340 34 33 GLN N N 114.781 0.000 1 341 34 33 GLN NE2 N 111.040 0.001 1 342 35 34 PRO HA H 4.618 0.015 1 343 35 34 PRO HB2 H 2.309 0.009 2 344 35 34 PRO HB3 H 1.761 0.007 2 345 35 34 PRO HG2 H 1.935 0.006 2 346 35 34 PRO HG3 H 1.704 0.006 2 347 35 34 PRO HD2 H 3.398 0.004 2 348 35 34 PRO HD3 H 3.256 0.012 2 349 35 34 PRO CA C 64.148 0.055 1 350 35 34 PRO CB C 31.951 0.020 1 351 35 34 PRO CG C 26.896 0.013 1 352 35 34 PRO CD C 49.807 0.019 1 353 36 35 GLN H H 8.180 0.007 1 354 36 35 GLN HA H 3.101 0.005 1 355 36 35 GLN HB2 H 1.799 0.008 2 356 36 35 GLN HB3 H 1.545 0.006 2 357 36 35 GLN HG2 H 1.871 0.004 2 358 36 35 GLN HG3 H 1.871 0.004 2 359 36 35 GLN HE21 H 6.784 0.000 2 360 36 35 GLN HE22 H 7.305 0.002 2 361 36 35 GLN CA C 53.939 0.003 1 362 36 35 GLN CB C 26.956 0.042 1 363 36 35 GLN CG C 34.029 0.012 1 364 36 35 GLN N N 114.285 0.000 1 365 36 35 GLN NE2 N 111.801 0.001 1 366 37 36 ASN H H 7.631 0.004 1 367 37 36 ASN HA H 4.933 0.006 1 368 37 36 ASN HB2 H 3.445 0.010 2 369 37 36 ASN HB3 H 2.564 0.008 2 370 37 36 ASN HD21 H 6.899 0.011 2 371 37 36 ASN HD22 H 7.103 0.010 2 372 37 36 ASN CA C 48.964 0.038 1 373 37 36 ASN CB C 39.589 0.046 1 374 37 36 ASN N N 120.212 0.000 1 375 37 36 ASN ND2 N 112.455 0.011 1 376 38 37 PRO HA H 4.401 0.009 1 377 38 37 PRO HB2 H 2.109 0.011 2 378 38 37 PRO HB3 H 1.552 0.004 2 379 38 37 PRO HG2 H 1.528 0.006 2 380 38 37 PRO HG3 H 1.265 0.008 2 381 38 37 PRO HD2 H 3.759 0.006 2 382 38 37 PRO HD3 H 3.629 0.007 2 383 38 37 PRO CA C 64.480 0.031 1 384 38 37 PRO CB C 32.688 0.028 1 385 38 37 PRO CG C 26.612 0.039 1 386 38 37 PRO CD C 50.438 0.031 1 387 39 38 VAL H H 8.078 0.008 1 388 39 38 VAL HA H 3.442 0.004 1 389 39 38 VAL HB H 1.842 0.006 1 390 39 38 VAL HG1 H 0.840 0.013 1 391 39 38 VAL HG2 H 0.676 0.010 1 392 39 38 VAL CA C 66.468 0.007 1 393 39 38 VAL CB C 31.537 0.008 1 394 39 38 VAL CG1 C 23.443 0.043 2 395 39 38 VAL CG2 C 20.427 0.027 2 396 39 38 VAL N N 119.095 0.000 1 397 40 39 GLY H H 7.075 0.005 1 398 40 39 GLY HA2 H 3.750 0.002 2 399 40 39 GLY HA3 H 3.124 0.004 2 400 40 39 GLY CA C 48.372 0.022 1 401 40 39 GLY N N 105.924 0.000 1 402 41 40 TYR H H 6.215 0.010 1 403 41 40 TYR HA H 3.729 0.004 1 404 41 40 TYR HB2 H 3.297 0.010 2 405 41 40 TYR HB3 H 2.574 0.013 2 406 41 40 TYR HD1 H 7.307 0.000 3 407 41 40 TYR HD2 H 7.307 0.000 3 408 41 40 TYR CA C 61.065 0.034 1 409 41 40 TYR CB C 38.035 0.032 1 410 41 40 TYR CD2 C 133.246 0.000 3 411 41 40 TYR N N 116.925 0.000 1 412 42 41 SER H H 7.934 0.005 1 413 42 41 SER HA H 3.718 0.001 1 414 42 41 SER HB2 H 3.753 0.000 2 415 42 41 SER HB3 H 3.354 0.000 2 416 42 41 SER CA C 61.572 0.022 1 417 42 41 SER CB C 63.567 0.022 1 418 42 41 SER N N 111.242 0.000 1 419 43 42 ASN H H 8.265 0.008 1 420 43 42 ASN HA H 3.690 0.017 1 421 43 42 ASN HB2 H 1.529 0.005 2 422 43 42 ASN HB3 H 0.842 0.005 2 423 43 42 ASN CA C 55.148 0.058 1 424 43 42 ASN CB C 32.893 0.036 1 425 43 42 ASN N N 120.025 0.000 1 426 44 43 LYS H H 7.716 0.006 1 427 44 43 LYS HA H 3.731 0.005 1 428 44 43 LYS HB2 H 1.742 0.011 2 429 44 43 LYS HB3 H 1.742 0.011 2 430 44 43 LYS CA C 61.081 0.008 1 431 44 43 LYS CB C 33.297 0.003 1 432 44 43 LYS N N 118.998 0.022 1 433 45 44 ALA H H 8.538 0.004 1 434 45 44 ALA HA H 3.736 0.008 1 435 45 44 ALA HB H 1.381 0.009 1 436 45 44 ALA CA C 56.079 0.023 1 437 45 44 ALA CB C 19.699 0.009 1 438 45 44 ALA N N 118.334 0.000 1 439 46 45 MET H H 7.221 0.000 1 440 46 45 MET HE H 2.137 0.003 1 441 46 45 MET CA C 56.285 0.000 1 442 46 45 MET CE C 20.399 0.000 1 443 46 45 MET N N 114.996 0.000 1 444 47 46 ALA H H 7.778 0.003 1 445 47 46 ALA HA H 3.935 0.007 1 446 47 46 ALA HB H 1.695 0.008 1 447 47 46 ALA CA C 55.777 0.003 1 448 47 46 ALA CB C 18.704 0.012 1 449 47 46 ALA N N 120.637 0.000 1 450 48 47 LEU H H 8.459 0.008 1 451 48 47 LEU HA H 3.777 0.016 1 452 48 47 LEU HB2 H 1.645 0.005 2 453 48 47 LEU HB3 H 1.492 0.009 2 454 48 47 LEU HG H 1.714 0.006 1 455 48 47 LEU HD1 H 0.563 0.022 1 456 48 47 LEU HD2 H 0.734 0.005 1 457 48 47 LEU CA C 57.585 0.012 1 458 48 47 LEU CB C 43.754 0.054 1 459 48 47 LEU CG C 26.132 0.045 1 460 48 47 LEU CD1 C 27.336 0.046 2 461 48 47 LEU CD2 C 21.751 0.004 2 462 48 47 LEU N N 115.957 0.000 1 463 49 48 ILE H H 8.192 0.011 1 464 49 48 ILE HA H 3.093 0.007 1 465 49 48 ILE HB H 1.990 0.006 1 466 49 48 ILE HG12 H 1.783 0.009 2 467 49 48 ILE HG13 H 0.679 0.009 2 468 49 48 ILE HG2 H 0.816 0.005 1 469 49 48 ILE HD1 H 0.855 0.005 1 470 49 48 ILE CA C 66.400 0.008 1 471 49 48 ILE CB C 37.584 0.053 1 472 49 48 ILE CG1 C 31.549 0.094 1 473 49 48 ILE CG2 C 17.571 0.050 1 474 49 48 ILE CD1 C 13.992 0.012 1 475 49 48 ILE N N 121.691 0.000 1 476 50 49 LYS H H 7.436 0.009 1 477 50 49 LYS HA H 3.654 0.006 1 478 50 49 LYS HB2 H 1.036 0.008 2 479 50 49 LYS HB3 H 0.421 0.006 2 480 50 49 LYS HG2 H 1.364 0.007 2 481 50 49 LYS HG3 H 0.702 0.007 2 482 50 49 LYS HD2 H 1.444 0.005 2 483 50 49 LYS HD3 H 1.186 0.006 2 484 50 49 LYS HE2 H 2.762 0.006 2 485 50 49 LYS HE3 H 2.622 0.007 2 486 50 49 LYS CA C 56.773 0.018 1 487 50 49 LYS CB C 28.858 0.032 1 488 50 49 LYS CG C 24.333 0.037 1 489 50 49 LYS CD C 27.072 0.062 1 490 50 49 LYS CE C 41.989 0.033 1 491 50 49 LYS N N 119.698 0.000 1 492 51 50 LEU H H 6.980 0.007 1 493 51 50 LEU HA H 4.054 0.004 1 494 51 50 LEU HB2 H 1.649 0.004 2 495 51 50 LEU HB3 H 1.496 0.007 2 496 51 50 LEU HG H 1.484 0.007 1 497 51 50 LEU HD1 H 0.535 0.006 1 498 51 50 LEU HD2 H 0.923 0.006 1 499 51 50 LEU CA C 54.842 0.022 1 500 51 50 LEU CB C 43.775 0.016 1 501 51 50 LEU CG C 26.010 0.008 1 502 51 50 LEU CD1 C 25.048 0.020 2 503 51 50 LEU CD2 C 23.209 0.013 2 504 51 50 LEU N N 117.243 0.000 1 505 52 51 GLY H H 7.557 0.006 1 506 52 51 GLY HA2 H 3.709 0.006 2 507 52 51 GLY HA3 H 2.668 0.005 2 508 52 51 GLY CA C 44.739 0.006 1 509 52 51 GLY N N 108.846 0.000 1 510 53 52 GLU H H 7.706 0.005 1 511 53 52 GLU HA H 4.341 0.005 1 512 53 52 GLU HB2 H 1.912 0.011 2 513 53 52 GLU HB3 H 1.468 0.008 2 514 53 52 GLU HG2 H 1.949 0.006 2 515 53 52 GLU HG3 H 1.814 0.007 2 516 53 52 GLU CA C 53.509 0.027 1 517 53 52 GLU CB C 27.461 0.045 1 518 53 52 GLU CG C 34.069 0.023 1 519 53 52 GLU N N 122.502 0.000 1 520 54 53 TYR H H 6.831 0.019 1 521 54 53 TYR HA H 3.810 0.008 1 522 54 53 TYR HB2 H 3.088 0.006 2 523 54 53 TYR HB3 H 2.641 0.007 2 524 54 53 TYR HD1 H 6.806 0.000 3 525 54 53 TYR HD2 H 6.806 0.000 3 526 54 53 TYR HE1 H 6.696 0.000 3 527 54 53 TYR HE2 H 6.696 0.000 3 528 54 53 TYR CA C 61.759 0.008 1 529 54 53 TYR CB C 38.090 0.042 1 530 54 53 TYR CD1 C 131.833 0.000 3 531 54 53 TYR CE1 C 119.135 0.000 3 532 54 53 TYR N N 118.766 0.000 1 533 55 54 THR H H 8.510 0.005 1 534 55 54 THR HA H 3.781 0.003 1 535 55 54 THR HB H 4.045 0.006 1 536 55 54 THR HG2 H 1.131 0.004 1 537 55 54 THR CA C 67.100 0.014 1 538 55 54 THR CB C 67.802 0.014 1 539 55 54 THR CG2 C 22.035 0.007 1 540 55 54 THR N N 114.586 0.000 1 541 56 55 GLN H H 8.248 0.007 1 542 56 55 GLN HA H 4.050 0.005 1 543 56 55 GLN HB2 H 2.025 0.008 2 544 56 55 GLN HB3 H 1.893 0.008 2 545 56 55 GLN HG2 H 2.431 0.006 2 546 56 55 GLN HG3 H 2.230 0.006 2 547 56 55 GLN HE21 H 6.719 0.002 2 548 56 55 GLN HE22 H 7.220 0.002 2 549 56 55 GLN CA C 58.987 0.009 1 550 56 55 GLN CB C 29.312 0.028 1 551 56 55 GLN CG C 34.896 0.026 1 552 56 55 GLN N N 121.565 0.000 1 553 56 55 GLN NE2 N 111.315 0.001 1 554 57 56 ALA H H 8.215 0.008 1 555 57 56 ALA HA H 3.738 0.009 1 556 57 56 ALA HB H 1.400 0.003 1 557 57 56 ALA CA C 56.135 0.032 1 558 57 56 ALA CB C 18.377 0.053 1 559 57 56 ALA N N 122.502 0.000 1 560 58 57 ILE H H 8.279 0.008 1 561 58 57 ILE HA H 3.245 0.004 1 562 58 57 ILE HB H 1.856 0.005 1 563 58 57 ILE HG12 H 1.905 0.006 2 564 58 57 ILE HG13 H 0.713 0.008 2 565 58 57 ILE HG2 H 0.666 0.005 1 566 58 57 ILE HD1 H 0.656 0.005 1 567 58 57 ILE CA C 66.564 0.011 1 568 58 57 ILE CB C 38.584 0.018 1 569 58 57 ILE CG1 C 30.646 0.037 1 570 58 57 ILE CG2 C 16.000 0.011 1 571 58 57 ILE CD1 C 14.189 0.012 1 572 58 57 ILE N N 119.675 0.000 1 573 59 58 GLN H H 7.087 0.008 1 574 59 58 GLN HA H 3.957 0.008 1 575 59 58 GLN HB2 H 2.129 0.005 2 576 59 58 GLN HB3 H 2.025 0.006 2 577 59 58 GLN HG2 H 2.393 0.009 2 578 59 58 GLN HG3 H 2.253 0.010 2 579 59 58 GLN HE21 H 6.723 0.002 2 580 59 58 GLN HE22 H 7.325 0.003 2 581 59 58 GLN CA C 58.904 0.021 1 582 59 58 GLN CB C 28.072 0.020 1 583 59 58 GLN CG C 33.656 0.045 1 584 59 58 GLN N N 117.221 0.000 1 585 59 58 GLN NE2 N 111.842 0.004 1 586 60 59 MET H H 8.076 0.007 1 587 60 59 MET HA H 4.527 0.004 1 588 60 59 MET HB2 H 2.290 0.008 2 589 60 59 MET HB3 H 2.079 0.013 2 590 60 59 MET HG2 H 2.657 0.010 2 591 60 59 MET HG3 H 2.339 0.010 2 592 60 59 MET HE H 2.105 0.006 1 593 60 59 MET CA C 57.049 0.021 1 594 60 59 MET CB C 35.158 0.037 1 595 60 59 MET CG C 33.564 0.026 1 596 60 59 MET CE C 20.534 0.005 1 597 60 59 MET N N 116.432 0.000 1 598 61 60 CYS H H 8.446 0.006 1 599 61 60 CYS HA H 4.027 0.009 1 600 61 60 CYS HB2 H 3.038 0.005 2 601 61 60 CYS HB3 H 2.374 0.010 2 602 61 60 CYS CA C 63.665 0.086 1 603 61 60 CYS CB C 27.850 0.023 1 604 61 60 CYS N N 118.441 0.000 1 605 62 61 GLN H H 8.279 0.009 1 606 62 61 GLN HA H 3.765 0.007 1 607 62 61 GLN HB2 H 2.056 0.005 2 608 62 61 GLN HB3 H 1.722 0.012 2 609 62 61 GLN HG2 H 2.411 0.005 2 610 62 61 GLN HG3 H 2.144 0.006 2 611 62 61 GLN HE21 H 6.554 0.002 2 612 62 61 GLN HE22 H 7.028 0.006 2 613 62 61 GLN CA C 58.916 0.054 1 614 62 61 GLN CB C 28.017 0.088 1 615 62 61 GLN CG C 34.013 0.041 1 616 62 61 GLN N N 116.606 0.000 1 617 62 61 GLN NE2 N 110.161 0.007 1 618 63 62 GLN H H 7.750 0.006 1 619 63 62 GLN HA H 3.570 0.004 1 620 63 62 GLN HB2 H 1.812 0.009 2 621 63 62 GLN HB3 H 1.579 0.006 2 622 63 62 GLN HG2 H 2.267 0.006 2 623 63 62 GLN HG3 H 2.161 0.009 2 624 63 62 GLN HE21 H 6.726 0.010 2 625 63 62 GLN HE22 H 7.136 0.000 2 626 63 62 GLN CA C 58.626 0.011 1 627 63 62 GLN CB C 28.673 0.024 1 628 63 62 GLN CG C 33.987 0.067 1 629 63 62 GLN N N 117.102 0.000 1 630 63 62 GLN NE2 N 111.176 0.002 1 631 64 63 GLY H H 8.119 0.007 1 632 64 63 GLY HA2 H 3.192 0.000 1 633 64 63 GLY HA3 H 3.122 0.000 2 634 64 63 GLY CA C 47.716 0.004 1 635 64 63 GLY N N 104.347 0.000 1 636 65 64 LEU H H 7.924 0.007 1 637 65 64 LEU HA H 3.960 0.009 1 638 65 64 LEU HB2 H 1.607 0.007 2 639 65 64 LEU HB3 H 1.193 0.006 2 640 65 64 LEU HG H 1.563 0.008 1 641 65 64 LEU HD1 H 0.532 0.008 1 642 65 64 LEU HD2 H 0.809 0.008 1 643 65 64 LEU CA C 56.810 0.012 1 644 65 64 LEU CB C 41.939 0.020 1 645 65 64 LEU CG C 27.901 0.023 1 646 65 64 LEU CD1 C 25.209 0.030 2 647 65 64 LEU CD2 C 24.609 0.012 2 648 65 64 LEU N N 118.740 0.000 1 649 66 65 ARG H H 6.983 0.007 1 650 66 65 ARG HA H 3.683 0.006 1 651 66 65 ARG HB2 H 1.079 0.006 2 652 66 65 ARG HB3 H 0.877 0.007 2 653 66 65 ARG HG2 H 1.469 0.005 2 654 66 65 ARG HG3 H 1.143 0.006 2 655 66 65 ARG HD2 H 2.799 0.004 2 656 66 65 ARG HD3 H 2.742 0.006 2 657 66 65 ARG CA C 58.025 0.007 1 658 66 65 ARG CB C 29.258 0.011 1 659 66 65 ARG CG C 26.648 0.021 1 660 66 65 ARG CD C 43.412 0.018 1 661 66 65 ARG N N 118.185 0.000 1 662 67 66 TYR H H 7.114 0.008 1 663 67 66 TYR HA H 4.743 0.000 1 664 67 66 TYR HB2 H 3.487 0.010 2 665 67 66 TYR HB3 H 2.155 0.007 2 666 67 66 TYR HD1 H 6.727 0.000 3 667 67 66 TYR HD2 H 6.727 0.000 3 668 67 66 TYR HE1 H 6.420 0.000 3 669 67 66 TYR HE2 H 6.420 0.000 3 670 67 66 TYR CA C 56.953 0.000 1 671 67 66 TYR CB C 39.247 0.058 1 672 67 66 TYR CD1 C 132.348 0.000 3 673 67 66 TYR CE1 C 118.602 0.000 3 674 67 66 TYR N N 116.386 0.000 1 675 68 67 THR H H 7.062 0.006 1 676 68 67 THR HA H 4.438 0.002 1 677 68 67 THR HB H 4.412 0.000 1 678 68 67 THR HG2 H 0.869 0.003 1 679 68 67 THR CA C 59.791 0.002 1 680 68 67 THR CB C 69.656 0.000 1 681 68 67 THR CG2 C 21.905 0.007 1 682 68 67 THR N N 106.165 0.000 1 683 69 68 SER H H 8.742 0.012 1 684 69 68 SER HA H 4.366 0.003 1 685 69 68 SER HB2 H 3.911 0.004 2 686 69 68 SER HB3 H 3.774 0.001 2 687 69 68 SER CA C 59.350 0.034 1 688 69 68 SER CB C 63.960 0.043 1 689 69 68 SER N N 118.000 0.000 1 690 70 69 THR H H 7.880 0.009 1 691 70 69 THR HA H 4.357 0.002 1 692 70 69 THR HB H 4.357 0.002 1 693 70 69 THR HG2 H 1.091 0.004 1 694 70 69 THR CA C 61.364 0.067 1 695 70 69 THR CB C 70.226 0.004 1 696 70 69 THR CG2 C 21.860 0.012 1 697 70 69 THR N N 111.283 0.000 1 698 71 70 ALA H H 8.440 0.005 1 699 71 70 ALA HA H 4.058 0.004 1 700 71 70 ALA HB H 1.262 0.004 1 701 71 70 ALA CA C 54.047 0.013 1 702 71 70 ALA CB C 18.922 0.001 1 703 71 70 ALA N N 122.725 0.000 1 704 72 71 GLU H H 8.199 0.007 1 705 72 71 GLU HA H 4.015 0.004 1 706 72 71 GLU HB2 H 1.575 0.006 2 707 72 71 GLU HB3 H 1.538 0.003 2 708 72 71 GLU HG2 H 1.743 0.006 2 709 72 71 GLU HG3 H 1.675 0.008 2 710 72 71 GLU CA C 57.509 0.018 1 711 72 71 GLU CB C 29.557 0.024 1 712 72 71 GLU CG C 35.526 0.025 1 713 72 71 GLU N N 117.369 0.000 1 714 73 72 HIS H H 7.595 0.011 1 715 73 72 HIS HA H 4.847 0.009 1 716 73 72 HIS HB2 H 3.182 0.003 2 717 73 72 HIS HB3 H 2.832 0.010 2 718 73 72 HIS HD2 H 6.973 0.000 1 719 73 72 HIS HE1 H 7.609 0.000 1 720 73 72 HIS CA C 55.586 0.051 1 721 73 72 HIS CB C 31.330 0.031 1 722 73 72 HIS CD2 C 118.433 0.000 1 723 73 72 HIS CE1 C 138.553 0.000 1 724 73 72 HIS N N 116.641 0.000 1 725 74 73 VAL H H 7.231 0.006 1 726 74 73 VAL HA H 3.508 0.005 1 727 74 73 VAL HB H 1.945 0.010 1 728 74 73 VAL HG1 H 0.907 0.004 1 729 74 73 VAL HG2 H 0.841 0.004 1 730 74 73 VAL CA C 66.633 0.005 1 731 74 73 VAL CB C 31.720 0.022 1 732 74 73 VAL CG1 C 22.012 0.005 2 733 74 73 VAL CG2 C 20.625 0.020 2 734 74 73 VAL N N 119.188 0.000 1 735 75 74 ALA H H 8.459 0.005 1 736 75 74 ALA HA H 4.108 0.006 1 737 75 74 ALA HB H 1.291 0.007 1 738 75 74 ALA CA C 55.296 0.018 1 739 75 74 ALA CB C 17.686 0.028 1 740 75 74 ALA N N 123.273 0.000 1 741 76 75 ILE H H 8.023 0.007 1 742 76 75 ILE HA H 3.780 0.010 1 743 76 75 ILE HB H 1.755 0.005 1 744 76 75 ILE HG12 H 1.403 0.006 2 745 76 75 ILE HG13 H 1.159 0.007 2 746 76 75 ILE HG2 H 0.817 0.006 1 747 76 75 ILE HD1 H 0.666 0.011 1 748 76 75 ILE CA C 63.033 0.015 1 749 76 75 ILE CB C 37.349 0.007 1 750 76 75 ILE CG1 C 29.388 0.015 1 751 76 75 ILE CG2 C 18.068 0.030 1 752 76 75 ILE CD1 C 13.280 0.077 1 753 76 75 ILE N N 119.829 0.000 1 754 77 76 ARG H H 8.650 0.008 1 755 77 76 ARG HA H 3.775 0.004 1 756 77 76 ARG HB2 H 1.972 0.010 2 757 77 76 ARG HB3 H 1.799 0.008 2 758 77 76 ARG HG2 H 1.544 0.013 2 759 77 76 ARG HG3 H 1.334 0.009 2 760 77 76 ARG HD2 H 2.998 0.009 2 761 77 76 ARG HD3 H 2.998 0.009 2 762 77 76 ARG CA C 60.278 0.051 1 763 77 76 ARG CB C 30.469 0.043 1 764 77 76 ARG CG C 26.622 0.023 1 765 77 76 ARG CD C 43.813 0.013 1 766 77 76 ARG N N 123.405 0.000 1 767 78 77 SER H H 7.742 0.007 1 768 78 77 SER HA H 4.148 0.009 1 769 78 77 SER HB2 H 3.899 0.006 2 770 78 77 SER HB3 H 3.832 0.015 2 771 78 77 SER CA C 61.928 0.077 1 772 78 77 SER CB C 62.439 0.089 1 773 78 77 SER N N 113.279 0.000 1 774 79 78 LYS H H 7.408 0.007 1 775 79 78 LYS HA H 4.136 0.012 1 776 79 78 LYS HB2 H 1.944 0.006 2 777 79 78 LYS HB3 H 1.293 0.006 2 778 79 78 LYS HG2 H 1.583 0.012 2 779 79 78 LYS HG3 H 1.201 0.014 2 780 79 78 LYS HD2 H 1.615 0.007 2 781 79 78 LYS HD3 H 1.359 0.006 2 782 79 78 LYS HE2 H 2.715 0.010 2 783 79 78 LYS HE3 H 2.715 0.010 2 784 79 78 LYS CA C 60.337 0.065 1 785 79 78 LYS CB C 32.993 0.031 1 786 79 78 LYS CG C 26.435 0.049 1 787 79 78 LYS CD C 30.405 0.107 1 788 79 78 LYS CE C 41.879 0.150 1 789 79 78 LYS N N 122.524 0.023 1 790 80 79 LEU H H 8.642 0.002 1 791 80 79 LEU HA H 3.719 0.009 1 792 80 79 LEU HB2 H 2.108 0.006 2 793 80 79 LEU HB3 H 1.076 0.012 2 794 80 79 LEU HG H 1.605 0.014 1 795 80 79 LEU HD1 H 0.875 0.021 1 796 80 79 LEU HD2 H 0.592 0.010 1 797 80 79 LEU CA C 58.916 0.026 1 798 80 79 LEU CB C 42.597 0.013 1 799 80 79 LEU CG C 27.449 0.048 1 800 80 79 LEU CD1 C 25.115 0.003 2 801 80 79 LEU CD2 C 26.856 0.038 2 802 80 79 LEU N N 121.434 0.000 1 803 81 80 GLN H H 8.445 0.006 1 804 81 80 GLN HA H 3.766 0.005 1 805 81 80 GLN HB2 H 2.123 0.004 2 806 81 80 GLN HB3 H 1.890 0.006 2 807 81 80 GLN HG2 H 2.344 0.005 2 808 81 80 GLN HG3 H 2.210 0.007 2 809 81 80 GLN HE21 H 6.499 0.004 2 810 81 80 GLN HE22 H 7.692 0.001 2 811 81 80 GLN CA C 58.898 0.023 1 812 81 80 GLN CB C 28.084 0.021 1 813 81 80 GLN CG C 33.503 0.019 1 814 81 80 GLN N N 118.127 0.000 1 815 81 80 GLN NE2 N 111.691 0.007 1 816 82 81 TYR H H 7.902 0.008 1 817 82 81 TYR HA H 4.047 0.003 1 818 82 81 TYR HB2 H 3.084 0.010 2 819 82 81 TYR HB3 H 3.084 0.010 2 820 82 81 TYR HD1 H 6.874 0.004 3 821 82 81 TYR HD2 H 6.874 0.004 3 822 82 81 TYR HE1 H 6.592 0.003 3 823 82 81 TYR HE2 H 6.592 0.003 3 824 82 81 TYR CA C 61.191 0.001 1 825 82 81 TYR CB C 38.712 0.071 1 826 82 81 TYR CD1 C 133.382 0.000 3 827 82 81 TYR CE1 C 118.077 0.000 3 828 82 81 TYR N N 120.177 0.039 1 829 83 82 ARG H H 8.572 0.007 1 830 83 82 ARG HA H 3.529 0.006 1 831 83 82 ARG HB2 H 2.107 0.006 2 832 83 82 ARG HB3 H 1.462 0.005 2 833 83 82 ARG HD2 H 2.692 0.008 2 834 83 82 ARG HD3 H 2.692 0.008 2 835 83 82 ARG CA C 59.752 0.012 1 836 83 82 ARG CB C 29.950 0.072 1 837 83 82 ARG CD C 43.215 0.030 1 838 83 82 ARG N N 119.996 0.000 1 839 84 83 LEU H H 8.311 0.011 1 840 84 83 LEU HA H 3.769 0.007 1 841 84 83 LEU HB2 H 1.940 0.006 2 842 84 83 LEU HB3 H 1.220 0.011 2 843 84 83 LEU HG H 1.305 0.006 1 844 84 83 LEU HD1 H 0.808 0.010 1 845 84 83 LEU HD2 H 0.655 0.007 1 846 84 83 LEU CA C 58.796 0.072 1 847 84 83 LEU CB C 41.884 0.018 1 848 84 83 LEU CG C 26.858 0.050 1 849 84 83 LEU CD1 C 25.179 0.047 2 850 84 83 LEU CD2 C 25.999 0.005 2 851 84 83 LEU N N 123.651 0.000 1 852 85 84 GLU H H 7.618 0.007 1 853 85 84 GLU HA H 3.777 0.005 1 854 85 84 GLU HB2 H 1.790 0.006 2 855 85 84 GLU HB3 H 1.790 0.006 2 856 85 84 GLU HG2 H 2.304 0.007 2 857 85 84 GLU HG3 H 2.017 0.010 2 858 85 84 GLU CA C 59.193 0.019 1 859 85 84 GLU CB C 28.924 0.008 1 860 85 84 GLU CG C 36.508 0.020 1 861 85 84 GLU N N 117.868 0.000 1 862 86 85 LEU H H 7.982 0.009 1 863 86 85 LEU HA H 3.679 0.006 1 864 86 85 LEU HB2 H 1.440 0.009 2 865 86 85 LEU HB3 H 1.245 0.008 2 866 86 85 LEU HG H 1.318 0.003 1 867 86 85 LEU HD1 H 0.673 0.001 1 868 86 85 LEU HD2 H 0.676 0.000 1 869 86 85 LEU CA C 58.070 0.030 1 870 86 85 LEU CB C 42.676 0.042 1 871 86 85 LEU CG C 26.923 0.054 1 872 86 85 LEU CD1 C 24.503 0.010 2 873 86 85 LEU CD2 C 25.320 0.005 2 874 86 85 LEU N N 122.843 0.000 1 875 87 86 ALA H H 8.325 0.006 1 876 87 86 ALA HA H 3.748 0.007 1 877 87 86 ALA HB H 1.454 0.004 1 878 87 86 ALA CA C 55.230 0.003 1 879 87 86 ALA CB C 18.927 0.008 1 880 87 86 ALA N N 122.109 0.000 1 881 88 87 GLN H H 8.621 0.006 1 882 88 87 GLN HA H 3.777 0.006 1 883 88 87 GLN HB2 H 2.018 0.007 2 884 88 87 GLN HB3 H 1.725 0.004 2 885 88 87 GLN HG2 H 2.447 0.006 2 886 88 87 GLN HG3 H 2.111 0.005 2 887 88 87 GLN HE21 H 6.560 0.004 2 888 88 87 GLN HE22 H 7.023 0.003 2 889 88 87 GLN CA C 58.892 0.011 1 890 88 87 GLN CB C 28.383 0.039 1 891 88 87 GLN CG C 34.538 0.063 1 892 88 87 GLN N N 115.773 0.000 1 893 88 87 GLN NE2 N 110.172 0.019 1 894 89 88 GLY H H 7.831 0.006 1 895 89 88 GLY HA2 H 3.700 0.001 1 896 89 88 GLY HA3 H 3.592 0.002 2 897 89 88 GLY CA C 46.037 0.013 1 898 89 88 GLY N N 106.434 0.000 1 899 90 89 ALA H H 7.208 0.006 1 900 90 89 ALA HA H 3.769 0.006 1 901 90 89 ALA HB H 0.364 0.005 1 902 90 89 ALA CA C 53.113 0.001 1 903 90 89 ALA CB C 17.000 0.011 1 904 90 89 ALA N N 122.774 0.000 1 905 91 90 VAL H H 7.208 0.006 1 906 91 90 VAL HA H 3.855 0.017 1 907 91 90 VAL HB H 1.964 0.009 1 908 91 90 VAL HG1 H 0.857 0.004 1 909 91 90 VAL HG2 H 0.796 0.004 1 910 91 90 VAL CA C 63.233 0.026 1 911 91 90 VAL CB C 32.204 0.021 1 912 91 90 VAL CG1 C 21.334 0.010 2 913 91 90 VAL CG2 C 20.940 0.045 2 914 91 90 VAL N N 115.544 0.000 1 915 92 91 GLY H H 7.834 0.005 1 916 92 91 GLY HA2 H 3.815 0.000 2 917 92 91 GLY HA3 H 3.815 0.000 2 918 92 91 GLY CA C 45.295 0.000 1 919 92 91 GLY N N 109.389 0.000 1 920 93 92 SER H H 7.896 0.014 1 921 93 92 SER HA H 4.317 0.000 1 922 93 92 SER HB2 H 3.695 0.002 2 923 93 92 SER HB3 H 3.695 0.002 2 924 93 92 SER CA C 58.213 0.007 1 925 93 92 SER CB C 63.772 0.005 1 926 93 92 SER N N 115.295 0.000 1 927 94 93 VAL H H 7.909 0.005 1 928 94 93 VAL HA H 3.977 0.006 1 929 94 93 VAL HB H 1.924 0.004 1 930 94 93 VAL HG1 H 0.767 0.004 1 931 94 93 VAL HG2 H 0.792 0.005 1 932 94 93 VAL CA C 62.072 0.014 1 933 94 93 VAL CB C 32.560 0.007 1 934 94 93 VAL CG1 C 21.025 0.024 2 935 94 93 VAL CG2 C 20.413 0.042 2 936 94 93 VAL N N 121.522 0.000 1 937 95 94 GLN H H 8.318 0.010 1 938 95 94 GLN HA H 4.186 0.004 1 939 95 94 GLN HB2 H 1.867 0.007 2 940 95 94 GLN HB3 H 1.771 0.005 2 941 95 94 GLN HG2 H 2.161 0.008 2 942 95 94 GLN HG3 H 2.161 0.008 2 943 95 94 GLN HE21 H 6.729 0.003 2 944 95 94 GLN HE22 H 7.383 0.000 2 945 95 94 GLN CA C 55.241 0.034 1 946 95 94 GLN CB C 29.321 0.014 1 947 95 94 GLN CG C 33.651 0.047 1 948 95 94 GLN N N 124.562 0.000 1 949 95 94 GLN NE2 N 112.929 0.008 1 950 96 95 ILE H H 7.760 0.005 1 951 96 95 ILE HA H 4.148 0.002 1 952 96 95 ILE HB H 1.607 0.007 1 953 96 95 ILE HG2 H 0.702 0.003 1 954 96 95 ILE CA C 57.734 0.071 1 955 96 95 ILE CB C 40.499 0.026 1 956 96 95 ILE CG2 C 16.955 0.025 1 957 96 95 ILE N N 121.631 0.000 1 958 97 96 PRO HA H 4.256 0.011 1 959 97 96 PRO HB2 H 2.097 0.011 2 960 97 96 PRO HB3 H 1.674 0.016 2 961 97 96 PRO HG2 H 1.861 0.007 2 962 97 96 PRO HG3 H 1.803 0.008 2 963 97 96 PRO HD2 H 3.737 0.004 2 964 97 96 PRO HD3 H 3.511 0.003 2 965 97 96 PRO CA C 62.883 0.085 1 966 97 96 PRO CB C 32.033 0.034 1 967 97 96 PRO CG C 27.256 0.010 1 968 97 96 PRO CD C 50.990 0.002 1 969 98 97 VAL H H 8.160 0.016 1 970 98 97 VAL HA H 3.905 0.016 1 971 98 97 VAL HB H 1.861 0.010 1 972 98 97 VAL HG1 H 0.795 0.004 1 973 98 97 VAL CA C 62.211 0.005 1 974 98 97 VAL CB C 32.783 0.020 1 975 98 97 VAL CG1 C 20.672 0.009 2 976 98 97 VAL N N 121.691 0.000 1 977 99 98 VAL H H 8.137 0.008 1 978 99 98 VAL HA H 3.926 0.015 1 979 99 98 VAL HB H 1.847 0.016 1 980 99 98 VAL HG1 H 0.738 0.005 1 981 99 98 VAL HG2 H 0.736 0.004 1 982 99 98 VAL CA C 61.958 0.025 1 983 99 98 VAL CB C 32.710 0.016 1 984 99 98 VAL CG1 C 20.985 0.045 2 985 99 98 VAL CG2 C 20.357 0.068 2 986 99 98 VAL N N 125.238 0.000 1 987 100 99 GLU H H 8.422 0.008 1 988 100 99 GLU HA H 4.164 0.005 1 989 100 99 GLU HB2 H 1.840 0.010 2 990 100 99 GLU HB3 H 1.710 0.006 2 991 100 99 GLU HG2 H 2.093 0.011 2 992 100 99 GLU HG3 H 2.033 0.010 2 993 100 99 GLU CA C 56.114 0.011 1 994 100 99 GLU CB C 30.237 0.039 1 995 100 99 GLU CG C 36.090 0.018 1 996 100 99 GLU N N 125.983 0.000 1 997 101 100 VAL H H 8.139 0.007 1 998 101 100 VAL HA H 3.940 0.005 1 999 101 100 VAL HB H 1.880 0.009 1 1000 101 100 VAL HG1 H 0.734 0.008 1 1001 101 100 VAL HG2 H 0.736 0.004 1 1002 101 100 VAL CA C 61.958 0.025 1 1003 101 100 VAL CB C 32.864 0.064 1 1004 101 100 VAL CG1 C 21.016 0.011 2 1005 101 100 VAL CG2 C 20.318 0.017 2 1006 101 100 VAL N N 121.199 0.000 1 1007 102 101 ASP H H 8.265 0.004 1 1008 102 101 ASP HA H 4.404 0.012 1 1009 102 101 ASP HB2 H 2.486 0.007 2 1010 102 101 ASP HB3 H 2.378 0.005 2 1011 102 101 ASP CA C 54.229 0.003 1 1012 102 101 ASP CB C 40.997 0.052 1 1013 102 101 ASP N N 123.941 0.000 1 1014 103 102 GLU H H 8.131 0.005 1 1015 103 102 GLU HA H 4.163 0.000 1 1016 103 102 GLU HB2 H 1.833 0.000 2 1017 103 102 GLU HB3 H 1.702 0.000 2 1018 103 102 GLU HG2 H 2.070 0.000 2 1019 103 102 GLU HG3 H 2.005 0.000 2 1020 103 102 GLU CA C 56.126 0.000 1 1021 103 102 GLU CB C 30.331 0.006 1 1022 103 102 GLU CG C 36.055 0.018 1 1023 103 102 GLU N N 121.199 0.000 1 1024 104 103 LEU H H 8.200 0.004 1 1025 104 103 LEU HA H 4.351 0.003 1 1026 104 103 LEU HB2 H 1.397 0.004 2 1027 104 103 LEU HB3 H 1.182 0.010 2 1028 104 103 LEU HG H 1.413 0.005 1 1029 104 103 LEU HD1 H 0.635 0.003 1 1030 104 103 LEU HD2 H 0.570 0.004 1 1031 104 103 LEU CA C 52.751 0.013 1 1032 104 103 LEU CB C 41.410 0.008 1 1033 104 103 LEU CG C 26.706 0.020 1 1034 104 103 LEU CD1 C 24.970 0.025 2 1035 104 103 LEU CD2 C 22.924 0.006 2 1036 104 103 LEU N N 125.012 0.000 1 1037 105 104 PRO HA H 4.238 0.003 1 1038 105 104 PRO HB2 H 2.121 0.006 2 1039 105 104 PRO HB3 H 1.714 0.013 2 1040 105 104 PRO HG2 H 1.818 0.004 2 1041 105 104 PRO HG3 H 1.818 0.004 2 1042 105 104 PRO HD2 H 3.619 0.005 2 1043 105 104 PRO HD3 H 3.300 0.005 2 1044 105 104 PRO CA C 62.776 0.028 1 1045 105 104 PRO CB C 31.948 0.012 1 1046 105 104 PRO CG C 27.273 0.004 1 1047 105 104 PRO CD C 50.361 0.012 1 1048 106 105 GLU H H 8.459 0.008 1 1049 106 105 GLU HA H 4.008 0.008 1 1050 106 105 GLU HB2 H 1.816 0.010 2 1051 106 105 GLU HB3 H 1.816 0.010 2 1052 106 105 GLU HG2 H 2.093 0.011 2 1053 106 105 GLU HG3 H 2.093 0.011 2 1054 106 105 GLU CA C 57.199 0.003 1 1055 106 105 GLU CB C 29.790 0.050 1 1056 106 105 GLU CG C 36.073 0.016 1 1057 106 105 GLU N N 121.351 0.000 1 1058 107 106 GLY H H 8.479 0.006 1 1059 107 106 GLY HA2 H 3.818 0.005 2 1060 107 106 GLY HA3 H 3.666 0.010 2 1061 107 106 GLY CA C 45.140 0.025 1 1062 107 106 GLY N N 110.854 0.000 1 1063 108 107 TYR H H 7.738 0.004 1 1064 108 107 TYR HA H 4.239 0.003 1 1065 108 107 TYR HB2 H 2.832 0.006 2 1066 108 107 TYR HB3 H 2.832 0.006 2 1067 108 107 TYR HD1 H 6.900 0.000 3 1068 108 107 TYR HD2 H 6.900 0.000 3 1069 108 107 TYR HE1 H 6.626 0.000 3 1070 108 107 TYR HE2 H 6.626 0.000 3 1071 108 107 TYR CA C 58.296 0.019 1 1072 108 107 TYR CB C 38.696 0.005 1 1073 108 107 TYR CD2 C 133.147 0.000 3 1074 108 107 TYR CE2 C 118.075 0.000 3 1075 108 107 TYR N N 120.291 0.000 1 1076 109 108 ASP H H 8.173 0.010 1 1077 109 108 ASP HA H 4.364 0.003 1 1078 109 108 ASP HB2 H 2.484 0.005 2 1079 109 108 ASP HB3 H 2.386 0.006 2 1080 109 108 ASP CA C 53.613 0.003 1 1081 109 108 ASP CB C 40.842 0.019 1 1082 109 108 ASP N N 122.623 0.000 1 1083 110 109 ARG H H 8.194 0.011 1 1084 110 109 ARG HA H 4.061 0.007 1 1085 110 109 ARG HB2 H 1.755 0.008 2 1086 110 109 ARG HB3 H 1.598 0.007 2 1087 110 109 ARG HG2 H 1.468 0.008 2 1088 110 109 ARG HG3 H 1.468 0.008 2 1089 110 109 ARG HD2 H 3.019 0.005 2 1090 110 109 ARG HD3 H 3.019 0.005 2 1091 110 109 ARG CA C 56.612 0.003 1 1092 110 109 ARG CB C 30.120 0.058 1 1093 110 109 ARG CG C 27.108 0.037 1 1094 110 109 ARG CD C 43.175 0.013 1 1095 110 109 ARG N N 123.275 0.000 1 1096 111 110 SER H H 8.245 0.008 1 1097 111 110 SER HA H 4.173 0.001 1 1098 111 110 SER HB2 H 3.751 0.001 2 1099 111 110 SER HB3 H 3.721 0.001 2 1100 111 110 SER CA C 59.185 0.022 1 1101 111 110 SER CB C 63.517 0.012 1 1102 111 110 SER N N 116.524 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '2D 1H-13C HSQC' '3D H(CCO)NH' '2D F1-filtered, F2-filtered NOESY' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '2D F1-filterd, F2-filtered TOCSY' 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 'Hsp90 C-terminal tail' _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 1 701 1 ALA HA H 3.910 0.004 1 2 701 1 ALA HB H 1.326 0.003 1 3 702 2 ASP HA H 4.503 0.004 1 4 702 2 ASP HB2 H 2.528 0.008 2 5 702 2 ASP HB3 H 2.394 0.006 2 6 703 3 THR H H 8.022 0.002 1 7 703 3 THR HA H 4.011 0.004 1 8 703 3 THR HB H 4.064 0.004 1 9 703 3 THR HG2 H 1.006 0.005 1 10 704 4 GLU H H 8.459 0.003 1 11 704 4 GLU HA H 3.909 0.003 1 12 704 4 GLU HB2 H 1.799 0.004 2 13 704 4 GLU HB3 H 1.799 0.004 2 14 704 4 GLU HG2 H 2.048 0.006 2 15 704 4 GLU HG3 H 2.048 0.006 2 16 705 5 MET H H 7.775 0.003 1 17 705 5 MET HA H 3.909 0.002 1 18 705 5 MET HB2 H 1.983 0.000 2 19 705 5 MET HB3 H 1.983 0.000 2 20 705 5 MET HG2 H 2.317 0.001 2 21 705 5 MET HG3 H 2.104 0.000 2 22 705 5 MET HE H 1.734 0.005 1 23 706 6 GLU H H 7.719 0.007 1 24 706 6 GLU HA H 4.661 0.002 1 25 706 6 GLU HB2 H 1.997 0.002 2 26 706 6 GLU HB3 H 1.696 0.001 2 27 706 6 GLU HG2 H 2.304 0.010 2 28 706 6 GLU HG3 H 2.134 0.009 2 29 707 7 GLU H H 6.946 0.007 1 30 707 7 GLU HA H 4.445 0.003 1 31 707 7 GLU HB2 H 1.799 0.004 2 32 707 7 GLU HB3 H 1.689 0.005 2 33 707 7 GLU HG2 H 2.317 0.008 2 34 707 7 GLU HG3 H 2.104 0.006 2 35 708 8 VAL H H 7.862 0.011 1 36 708 8 VAL HA H 3.785 0.003 1 37 708 8 VAL HB H 1.572 0.004 1 38 708 8 VAL HG1 H 0.381 0.002 1 39 708 8 VAL HG2 H -0.265 0.004 1 40 709 9 ASP H H 7.894 0.008 1 41 709 9 ASP HA H 4.343 0.008 1 42 709 9 ASP HB2 H 2.472 0.004 2 43 709 9 ASP HB3 H 1.867 0.003 2 stop_ save_