data_6696 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; G83N TPR domain of Ppp5 ; _BMRB_accession_number 6696 _BMRB_flat_file_name bmr6696.str _Entry_type original _Submission_date 2005-06-21 _Accession_date 2005-06-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'G83N mutant of the tetratricopeptide repeat domain of protein phosphatase 5.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cliff Matthew J. . 2 Harris Richard . . 3 Barford David . . 4 Ladbury John E. . 5 Williams Mark A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 801 "13C chemical shifts" 563 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-05 original author . stop_ _Original_release_date 2006-04-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Diversity in the TPR Domain-Mediated Interaction of Protein Phosphatase 5 with Hsp90 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16531226 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cliff Matthew J. . 2 Harris Richard . . 3 Barford David . . 4 Ladbury John E. . 5 Williams Mark A. . stop_ _Journal_abbreviation Structure _Journal_volume 14 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 415 _Page_last 426 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PP5-TPR-peptide complex' _Enzyme_commission_number 3.1.3.16 loop_ _Mol_system_component_name _Mol_label PP5-TPR $PP5-TPR 'Hsp90 Pentapeptide' $Hsp90_Pentapeptide stop_ _System_molecular_weight 16900 _System_physical_state native _System_oligomer_state 'protein-protein complex' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details 'Hsp90 C-terminal pentapeptide in complex with TPR domain from Ppp5' save_ ######################## # Monomeric polymers # ######################## save_PP5-TPR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'tetratricopeptide domain from Ppp5' _Molecular_mass 16179 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MSGHHHHHHTDPPADGALKR AEELKTQANDYFKAKDYENA IKFYSQAIELNPSNAIYYGN RSLAYLRTECYGYALNDATR AIELDKKYIKGYYRRAASNM ALGKFRAALRDYETVVKVKP HDKDAKMKYQECNKIVKQKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 8 MET 2 9 SER 3 10 GLY 4 11 HIS 5 12 HIS 6 13 HIS 7 14 HIS 8 15 HIS 9 16 HIS 10 17 THR 11 18 ASP 12 19 PRO 13 20 PRO 14 21 ALA 15 22 ASP 16 23 GLY 17 24 ALA 18 25 LEU 19 26 LYS 20 27 ARG 21 28 ALA 22 29 GLU 23 30 GLU 24 31 LEU 25 32 LYS 26 33 THR 27 34 GLN 28 35 ALA 29 36 ASN 30 37 ASP 31 38 TYR 32 39 PHE 33 40 LYS 34 41 ALA 35 42 LYS 36 43 ASP 37 44 TYR 38 45 GLU 39 46 ASN 40 47 ALA 41 48 ILE 42 49 LYS 43 50 PHE 44 51 TYR 45 52 SER 46 53 GLN 47 54 ALA 48 55 ILE 49 56 GLU 50 57 LEU 51 58 ASN 52 59 PRO 53 60 SER 54 61 ASN 55 62 ALA 56 63 ILE 57 64 TYR 58 65 TYR 59 66 GLY 60 67 ASN 61 68 ARG 62 69 SER 63 70 LEU 64 71 ALA 65 72 TYR 66 73 LEU 67 74 ARG 68 75 THR 69 76 GLU 70 77 CYS 71 78 TYR 72 79 GLY 73 80 TYR 74 81 ALA 75 82 LEU 76 83 ASN 77 84 ASP 78 85 ALA 79 86 THR 80 87 ARG 81 88 ALA 82 89 ILE 83 90 GLU 84 91 LEU 85 92 ASP 86 93 LYS 87 94 LYS 88 95 TYR 89 96 ILE 90 97 LYS 91 98 GLY 92 99 TYR 93 100 TYR 94 101 ARG 95 102 ARG 96 103 ALA 97 104 ALA 98 105 SER 99 106 ASN 100 107 MET 101 108 ALA 102 109 LEU 103 110 GLY 104 111 LYS 105 112 PHE 106 113 ARG 107 114 ALA 108 115 ALA 109 116 LEU 110 117 ARG 111 118 ASP 112 119 TYR 113 120 GLU 114 121 THR 115 122 VAL 116 123 VAL 117 124 LYS 118 125 VAL 119 126 LYS 120 127 PRO 121 128 HIS 122 129 ASP 123 130 LYS 124 131 ASP 125 132 ALA 126 133 LYS 127 134 MET 128 135 LYS 129 136 TYR 130 137 GLN 131 138 GLU 132 139 CYS 133 140 ASN 134 141 LYS 135 142 ILE 136 143 VAL 137 144 LYS 138 145 GLN 139 146 LYS 140 147 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Hsp90_Pentapeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'tetratricopeptide domain from Ppp5' _Molecular_mass 621 _Mol_thiol_state 'not present' loop_ _Biological_function 'hsp90 C-terminus' stop_ _Details 'N-acetylated synthetic peptide' _Residue_count 6 _Mol_residue_sequence XMEEVD loop_ _Residue_seq_code _Residue_label 1 ACE 2 MET 3 GLU 4 GLU 5 VAL 6 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 9 12:05:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PP5-TPR Human 9606 Eukaryota Metazoa Homo sapiens $Hsp90_Pentapeptide Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name _Vendor_name $PP5-TPR 'recombinant technology' 'Escherichia coli' . . BL21 DE3 'His-tag fusion expression vector' pQE30 QAIGEN $Hsp90_Pentapeptide 'chemical synthesis' . . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.0 reducing conditions' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PP5-TPR 0.75 mM 0.35 1.15 '[U-13C; U-15N]' $Hsp90_Pentapeptide 0.75 mM 0.35 1.15 . MES 50 mM 49.8 50.2 . DTT 5 mM 4.9 5.1 . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ANSIG _Version 3.1 loop_ _Task 1 stop_ _Details 'Kraulis, J.P. (1989) J. Magn. Reson., 24, 627.' save_ save_software_2 _Saveframe_category software _Name NMRPIPE _Version . loop_ _Task 2 stop_ _Details 'Delaglio et al. (1995) J. Biomol. NMR, 6, 277.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 800 _Details . save_ save_600MHz_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 600 _Details . save_ save_500MHz_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15NHSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15NHSQC _Sample_label $sample_1 save_ save_1H13CHSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13CHSQC _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_1H15NTOWNY_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15NTOWNY HSQC' _Sample_label $sample_1 save_ save_1H15NNOESY_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15NNOESY HSQC' _Sample_label $sample_1 save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_1H13CNOESY_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13CNOESY HSQC' _Sample_label $sample_1 save_ save_HCCH-TOCSY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY-HSQC _Sample_label $sample_1 save_ save_1H15NHSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15NHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13CHSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13CHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNHB _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15NTOWNY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15NTOWNY_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15NNOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15NNOESY_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13CNOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13CNOESY_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'pH6 reducing conditions' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 298 0.1 K 'ionic strength' 56 0.1 mM pressure 1 0.1 atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15NHSQC 1H13CHSQC HNCA CBCACONH HNHB '1H15NTOWNY HSQC' '1H15NNOESY HSQC' HNCO '1H13CNOESY HSQC' HCCH-TOCSY-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PP5-TPR _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 17 10 THR H H 8.065 0.05 1 2 17 10 THR HA H 4.291 0.05 1 3 17 10 THR HB H 4.125 0.05 1 4 17 10 THR HG2 H 1.112 0.05 1 5 17 10 THR CA C 61.17 0.1 1 6 17 10 THR CB C 69.70 0.1 1 7 17 10 THR CG2 C 21.47 0.1 1 8 17 10 THR N N 115.7 0.1 1 9 18 11 ASP H H 8.387 0.05 1 10 18 11 ASP HA H 4.887 0.05 1 11 18 11 ASP HB2 H 2.458 0.05 2 12 18 11 ASP HB3 H 2.695 0.05 2 13 18 11 ASP CA C 52.75 0.1 1 14 18 11 ASP CB C 40.40 0.1 1 15 18 11 ASP N N 125.0 0.1 1 16 19 12 PRO HA H 4.681 0.05 1 17 19 12 PRO HB2 H 2.339 0.05 2 18 19 12 PRO HB3 H 1.909 0.05 2 19 19 12 PRO HG2 H 2.048 0.05 2 20 19 12 PRO HG3 H 2.048 0.05 2 21 19 12 PRO HD2 H 3.870 0.05 2 22 19 12 PRO HD3 H 3.669 0.05 2 23 19 12 PRO CA C 61.41 0.1 1 24 19 12 PRO CB C 30.71 0.1 1 25 19 12 PRO CG C 27.34 0.1 1 26 19 12 PRO CD C 50.33 0.1 1 27 20 13 PRO HA H 4.428 0.05 1 28 20 13 PRO HB2 H 2.347 0.05 2 29 20 13 PRO HB3 H 1.909 0.05 2 30 20 13 PRO HG2 H 2.037 0.05 2 31 20 13 PRO HG3 H 2.037 0.05 2 32 20 13 PRO HD2 H 3.615 0.05 2 33 20 13 PRO HD3 H 3.821 0.05 2 34 20 13 PRO C C 177.1 0.1 1 35 20 13 PRO CA C 62.70 0.1 1 36 20 13 PRO CB C 32.09 0.1 1 37 20 13 PRO CG C 27.61 0.1 1 38 20 13 PRO CD C 50.30 0.1 1 39 21 14 ALA H H 8.527 0.05 1 40 21 14 ALA HA H 4.314 0.05 1 41 21 14 ALA HB H 1.443 0.05 1 42 21 14 ALA C C 178.4 0.1 1 43 21 14 ALA CA C 52.15 0.1 1 44 21 14 ALA CB C 19.14 0.1 1 45 21 14 ALA N N 124.6 0.1 1 46 22 15 ASP H H 8.426 0.05 1 47 22 15 ASP HA H 4.491 0.05 1 48 22 15 ASP HB2 H 2.698 0.05 2 49 22 15 ASP HB3 H 2.670 0.05 2 50 22 15 ASP C C 178.4 0.1 1 51 22 15 ASP CA C 55.39 0.1 1 52 22 15 ASP CB C 42.20 0.1 1 53 22 15 ASP N N 119.8 0.1 1 54 23 16 GLY H H 8.553 0.05 1 55 23 16 GLY HA2 H 3.903 0.05 2 56 23 16 GLY HA3 H 3.990 0.05 2 57 23 16 GLY C C 176.2 0.1 1 58 23 16 GLY CA C 46.35 0.1 1 59 23 16 GLY N N 108.8 0.1 1 60 24 17 ALA H H 8.073 0.05 1 61 24 17 ALA HA H 4.209 0.05 1 62 24 17 ALA HB H 1.581 0.05 1 63 24 17 ALA C C 179.4 0.1 1 64 24 17 ALA CA C 55.01 0.1 1 65 24 17 ALA CB C 18.86 0.1 1 66 24 17 ALA N N 125.1 0.1 1 67 25 18 LEU H H 7.920 0.05 1 68 25 18 LEU HA H 4.064 0.05 1 69 25 18 LEU HB2 H 1.617 0.05 2 70 25 18 LEU HB3 H 1.865 0.05 2 71 25 18 LEU HG H 1.774 0.05 1 72 25 18 LEU HD1 H 0.887 0.05 1 73 25 18 LEU HD2 H 0.951 0.05 1 74 25 18 LEU C C 170.7 0.1 1 75 25 18 LEU CA C 58.03 0.1 1 76 25 18 LEU CB C 41.14 0.1 1 77 25 18 LEU CG C 27.40 0.1 1 78 25 18 LEU CD1 C 23.31 0.1 1 79 25 18 LEU CD2 C 24.94 0.1 1 80 25 18 LEU N N 117.2 0.1 1 81 26 19 LYS H H 7.916 0.05 1 82 26 19 LYS HA H 4.057 0.05 1 83 26 19 LYS HB2 H 1.867 0.05 1 84 26 19 LYS HB3 H 1.867 0.05 1 85 26 19 LYS HG2 H 1.513 0.05 2 86 26 19 LYS HG3 H 1.392 0.05 2 87 26 19 LYS HD2 H 1.676 0.05 1 88 26 19 LYS HD3 H 1.676 0.05 1 89 26 19 LYS HE2 H 2.978 0.05 1 90 26 19 LYS HE3 H 2.978 0.05 1 91 26 19 LYS C C 179.8 0.1 1 92 26 19 LYS CA C 58.98 0.1 1 93 26 19 LYS CB C 32.48 0.1 1 94 26 19 LYS CG C 24.94 0.1 1 95 26 19 LYS CD C 29.13 0.1 1 96 26 19 LYS CE C 41.89 0.1 1 97 26 19 LYS N N 120.0 0.1 1 98 27 20 ARG H H 8.063 0.05 1 99 27 20 ARG HA H 4.153 0.05 1 100 27 20 ARG HB2 H 1.904 0.05 2 101 27 20 ARG HB3 H 1.965 0.05 2 102 27 20 ARG HG2 H 1.684 0.05 2 103 27 20 ARG HG3 H 1.609 0.05 2 104 27 20 ARG HD2 H 3.118 0.05 2 105 27 20 ARG HD3 H 3.404 0.05 2 106 27 20 ARG HE H 7.258 0.05 1 107 27 20 ARG CA C 58.02 0.1 1 108 27 20 ARG CB C 29.58 0.1 1 109 27 20 ARG CG C 27.05 0.1 1 110 27 20 ARG CD C 43.00 0.1 1 111 27 20 ARG N N 120.4 0.1 1 112 27 20 ARG NE N 112.9 0.1 1 113 28 21 ALA H H 8.708 0.05 1 114 28 21 ALA HA H 3.974 0.05 1 115 28 21 ALA HB H 1.906 0.05 1 116 28 21 ALA C C 179.2 0.1 1 117 28 21 ALA CA C 55.73 0.1 1 118 28 21 ALA CB C 18.93 0.1 1 119 28 21 ALA N N 122.0 0.1 1 120 29 22 GLU H H 7.612 0.05 1 121 29 22 GLU HA H 4.211 0.05 1 122 29 22 GLU HB2 H 2.146 0.05 2 123 29 22 GLU HB3 H 2.221 0.05 2 124 29 22 GLU HG2 H 2.247 0.05 2 125 29 22 GLU HG3 H 2.404 0.05 2 126 29 22 GLU C C 170.2 0.1 1 127 29 22 GLU CA C 58.47 0.1 1 128 29 22 GLU CB C 29.72 0.1 1 129 29 22 GLU CG C 36.34 0.1 1 130 29 22 GLU N N 116.3 0.1 1 131 30 23 GLU H H 7.970 0.05 1 132 30 23 GLU HA H 4.065 0.05 1 133 30 23 GLU HB2 H 2.377 0.05 2 134 30 23 GLU HB3 H 2.072 0.05 2 135 30 23 GLU HG2 H 2.506 0.05 2 136 30 23 GLU HG3 H 2.220 0.05 2 137 30 23 GLU CA C 59.43 0.1 1 138 30 23 GLU CB C 29.39 0.1 1 139 30 23 GLU CG C 36.31 0.1 1 140 30 23 GLU N N 122.8 0.1 1 141 31 24 LEU H H 8.378 0.05 1 142 31 24 LEU HA H 4.133 0.05 1 143 31 24 LEU HB2 H 1.972 0.05 2 144 31 24 LEU HB3 H 1.454 0.05 2 145 31 24 LEU HG H 1.756 0.05 1 146 31 24 LEU HD1 H 0.756 0.05 2 147 31 24 LEU HD2 H 0.909 0.05 2 148 31 24 LEU C C 179.4 0.1 1 149 31 24 LEU CA C 58.01 0.1 1 150 31 24 LEU CB C 41.72 0.1 1 151 31 24 LEU CG C 26.95 0.1 1 152 31 24 LEU CD1 C 26.85 0.1 2 153 31 24 LEU CD2 C 22.96 0.1 2 154 31 24 LEU N N 122.2 0.1 1 155 32 25 LYS H H 8.537 0.05 1 156 32 25 LYS HA H 3.552 0.05 1 157 32 25 LYS HB2 H 1.762 0.05 1 158 32 25 LYS HB3 H 1.762 0.05 1 159 32 25 LYS HG2 H 1.535 0.05 1 160 32 25 LYS HG3 H 1.535 0.05 1 161 32 25 LYS HD2 H 1.876 0.05 1 162 32 25 LYS HD3 H 1.876 0.05 1 163 32 25 LYS HE2 H 2.772 0.05 2 164 32 25 LYS HE3 H 3.016 0.05 2 165 32 25 LYS C C 178.4 0.1 1 166 32 25 LYS CA C 59.69 0.1 1 167 32 25 LYS CB C 29.52 0.1 1 168 32 25 LYS CG C 22.93 0.1 1 169 32 25 LYS CD C 29.19 0.1 1 170 32 25 LYS CE C 41.34 0.1 1 171 32 25 LYS N N 121.1 0.1 1 172 33 26 THR H H 8.340 0.05 1 173 33 26 THR HA H 3.715 0.05 1 174 33 26 THR HB H 4.370 0.05 1 175 33 26 THR HG2 H 1.216 0.05 1 176 33 26 THR C C 176.4 0.1 1 177 33 26 THR CA C 67.44 0.1 1 178 33 26 THR CB C 68.27 0.1 1 179 33 26 THR CG2 C 21.39 0.1 1 180 33 26 THR N N 117.8 0.1 1 181 34 27 GLN H H 7.783 0.05 1 182 34 27 GLN HA H 3.854 0.05 1 183 34 27 GLN HB2 H 1.697 0.05 2 184 34 27 GLN HB3 H 2.018 0.05 2 185 34 27 GLN HG2 H 2.097 0.05 2 186 34 27 GLN HG3 H 1.872 0.05 2 187 34 27 GLN HE21 H 6.395 0.05 2 188 34 27 GLN HE22 H 6.540 0.05 2 189 34 27 GLN C C 178.9 0.1 1 190 34 27 GLN CA C 58.71 0.1 1 191 34 27 GLN CB C 28.57 0.1 1 192 34 27 GLN CG C 33.96 0.1 1 193 34 27 GLN N N 121.6 0.1 1 194 34 27 GLN NE2 N 110.0 0.1 1 195 35 28 ALA H H 8.601 0.05 1 196 35 28 ALA HA H 3.855 0.05 1 197 35 28 ALA HB H 0.822 0.05 1 198 35 28 ALA C C 179.7 0.1 1 199 35 28 ALA CA C 55.62 0.1 1 200 35 28 ALA CB C 19.90 0.1 1 201 35 28 ALA N N 122.8 0.1 1 202 36 29 ASN H H 8.762 0.05 1 203 36 29 ASN HA H 4.418 0.05 1 204 36 29 ASN HB2 H 2.479 0.05 2 205 36 29 ASN HB3 H 3.309 0.05 2 206 36 29 ASN C C 178.4 0.1 1 207 36 29 ASN CA C 55.24 0.1 1 208 36 29 ASN CB C 37.03 0.1 1 209 36 29 ASN N N 118.1 0.1 1 210 37 30 ASP H H 7.830 0.05 1 211 37 30 ASP HA H 4.440 0.05 1 212 37 30 ASP HB2 H 2.350 0.05 2 213 37 30 ASP HB3 H 2.611 0.05 2 214 37 30 ASP C C 170.7 0.1 1 215 37 30 ASP CA C 57.79 0.1 1 216 37 30 ASP CB C 39.36 0.1 1 217 37 30 ASP N N 122.8 0.1 1 218 38 31 TYR H H 7.966 0.05 1 219 38 31 TYR HA H 4.301 0.05 1 220 38 31 TYR HB2 H 3.453 0.05 2 221 38 31 TYR HB3 H 2.784 0.05 2 222 38 31 TYR HD1 H 6.837 0.05 1 223 38 31 TYR HD2 H 6.837 0.05 1 224 38 31 TYR HE1 H 6.135 0.05 1 225 38 31 TYR HE2 H 6.135 0.05 1 226 38 31 TYR C C 178.5 0.1 1 227 38 31 TYR CA C 62.03 0.1 1 228 38 31 TYR CB C 36.67 0.1 1 229 38 31 TYR CD1 C 132.9 0.1 1 230 38 31 TYR CD2 C 132.9 0.1 1 231 38 31 TYR CE1 C 118.3 0.1 1 232 38 31 TYR CE2 C 118.3 0.1 1 233 38 31 TYR N N 121.2 0.1 1 234 39 32 PHE H H 9.335 0.05 1 235 39 32 PHE HA H 3.522 0.05 1 236 39 32 PHE HB2 H 3.260 0.05 2 237 39 32 PHE HB3 H 3.676 0.05 2 238 39 32 PHE HD1 H 7.175 0.05 1 239 39 32 PHE HD2 H 7.175 0.05 1 240 39 32 PHE HE1 H 7.276 0.05 1 241 39 32 PHE HE2 H 7.276 0.05 1 242 39 32 PHE CA C 62.85 0.1 1 243 39 32 PHE CB C 40.03 0.1 1 244 39 32 PHE CD1 C 131.4 0.1 1 245 39 32 PHE CD2 C 131.4 0.1 1 246 39 32 PHE CE1 C 130.9 0.1 1 247 39 32 PHE CE2 C 130.9 0.1 1 248 39 32 PHE N N 122.2 0.1 1 249 40 33 LYS H H 8.723 0.05 1 250 40 33 LYS HA H 4.075 0.05 1 251 40 33 LYS HB2 H 2.020 0.05 1 252 40 33 LYS HB3 H 2.020 0.05 1 253 40 33 LYS HG2 H 1.530 0.05 1 254 40 33 LYS HG3 H 1.530 0.05 1 255 40 33 LYS HD2 H 1.678 0.05 2 256 40 33 LYS HD3 H 1.817 0.05 2 257 40 33 LYS C C 177.5 0.1 1 258 40 33 LYS CA C 59.35 0.1 1 259 40 33 LYS CB C 32.26 0.1 1 260 40 33 LYS CG C 25.13 0.1 1 261 40 33 LYS CD C 26.09 0.1 1 262 40 33 LYS N N 121.9 0.1 1 263 41 34 ALA H H 7.509 0.05 1 264 41 34 ALA HA H 4.314 0.05 1 265 41 34 ALA HB H 1.468 0.05 1 266 41 34 ALA C C 176.7 0.1 1 267 41 34 ALA CA C 51.61 0.1 1 268 41 34 ALA CB C 18.29 0.1 1 269 41 34 ALA N N 117.3 0.1 1 270 42 35 LYS H H 7.750 0.05 1 271 42 35 LYS HA H 2.619 0.05 1 272 42 35 LYS HB2 H 1.682 0.05 2 273 42 35 LYS HB3 H 1.629 0.05 2 274 42 35 LYS HG2 H 1.188 0.05 1 275 42 35 LYS HG3 H 1.188 0.05 1 276 42 35 LYS HD2 H 1.657 0.05 2 277 42 35 LYS HD3 H 2.002 0.05 2 278 42 35 LYS HE2 H 3.002 0.05 1 279 42 35 LYS HE3 H 3.002 0.05 1 280 42 35 LYS C C 178.9 0.1 1 281 42 35 LYS CA C 57.10 0.1 1 282 42 35 LYS CB C 29.28 0.1 1 283 42 35 LYS CG C 25.34 0.1 1 284 42 35 LYS CD C 28.64 0.1 1 285 42 35 LYS CE C 42.19 0.1 1 286 42 35 LYS N N 113.3 0.1 1 287 43 36 ASP H H 8.031 0.05 1 288 43 36 ASP HA H 4.725 0.05 1 289 43 36 ASP HB2 H 2.395 0.05 2 290 43 36 ASP HB3 H 2.959 0.05 2 291 43 36 ASP C C 177.2 0.1 1 292 43 36 ASP CA C 50.32 0.1 1 293 43 36 ASP CB C 38.76 0.1 1 294 43 36 ASP N N 119.7 0.1 1 295 44 37 TYR H H 7.112 0.05 1 296 44 37 TYR HA H 4.096 0.05 1 297 44 37 TYR HB2 H 3.063 0.05 2 298 44 37 TYR HB3 H 2.705 0.05 2 299 44 37 TYR HD1 H 6.872 0.05 1 300 44 37 TYR HD2 H 6.872 0.05 1 301 44 37 TYR HE1 H 6.194 0.05 1 302 44 37 TYR HE2 H 6.194 0.05 1 303 44 37 TYR CA C 60.35 0.1 1 304 44 37 TYR CB C 38.07 0.1 1 305 44 37 TYR CD1 C 131.6 0.1 1 306 44 37 TYR CD2 C 131.6 0.1 1 307 44 37 TYR CE1 C 118.3 0.1 1 308 44 37 TYR CE2 C 118.3 0.1 1 309 44 37 TYR N N 120.5 0.1 1 310 45 38 GLU H H 8.723 0.05 1 311 45 38 GLU HA H 4.041 0.05 1 312 45 38 GLU HB2 H 1.921 0.05 2 313 45 38 GLU HB3 H 2.057 0.05 2 314 45 38 GLU HG2 H 2.298 0.05 2 315 45 38 GLU HG3 H 2.189 0.05 2 316 45 38 GLU C C 170.4 0.1 1 317 45 38 GLU CA C 59.67 0.1 1 318 45 38 GLU CB C 29.19 0.1 1 319 45 38 GLU CG C 36.11 0.1 1 320 45 38 GLU N N 118.5 0.1 1 321 46 39 ASN H H 7.333 0.05 1 322 46 39 ASN HA H 4.486 0.05 1 323 46 39 ASN HB2 H 1.632 0.05 2 324 46 39 ASN HB3 H 0.877 0.05 2 325 46 39 ASN HD21 H 6.700 0.05 2 326 46 39 ASN HD22 H 8.779 0.05 2 327 46 39 ASN C C 178.0 0.1 1 328 46 39 ASN CA C 55.25 0.1 1 329 46 39 ASN CB C 36.01 0.1 1 330 46 39 ASN N N 117.1 0.1 1 331 46 39 ASN ND2 N 117.6 0.1 1 332 47 40 ALA H H 8.045 0.05 1 333 47 40 ALA HA H 3.957 0.05 1 334 47 40 ALA HB H 1.665 0.05 1 335 47 40 ALA C C 178.2 0.1 1 336 47 40 ALA CA C 56.23 0.1 1 337 47 40 ALA CB C 17.38 0.1 1 338 47 40 ALA N N 123.0 0.1 1 339 48 41 ILE H H 8.649 0.05 1 340 48 41 ILE HA H 3.309 0.05 1 341 48 41 ILE HB H 1.804 0.05 1 342 48 41 ILE HG12 H 0.197 0.05 2 343 48 41 ILE HG13 H 1.778 0.05 2 344 48 41 ILE HG2 H 0.684 0.05 1 345 48 41 ILE HD1 H 0.626 0.05 1 346 48 41 ILE C C 179.4 0.1 1 347 48 41 ILE CA C 67.23 0.1 1 348 48 41 ILE CB C 38.51 0.1 1 349 48 41 ILE CG1 C 32.25 0.1 1 350 48 41 ILE CG2 C 17.91 0.1 1 351 48 41 ILE CD1 C 14.29 0.1 1 352 48 41 ILE N N 117.2 0.1 1 353 49 42 LYS H H 7.716 0.05 1 354 49 42 LYS HA H 3.972 0.05 1 355 49 42 LYS HB2 H 1.857 0.05 1 356 49 42 LYS HB3 H 1.857 0.05 1 357 49 42 LYS HG2 H 0.782 0.05 2 358 49 42 LYS HG3 H 1.369 0.05 2 359 49 42 LYS HD2 H 1.517 0.05 1 360 49 42 LYS HD3 H 1.517 0.05 1 361 49 42 LYS HE2 H 2.709 0.05 1 362 49 42 LYS HE3 H 2.709 0.05 1 363 49 42 LYS C C 179.4 0.1 1 364 49 42 LYS CA C 59.73 0.1 1 365 49 42 LYS CB C 32.57 0.1 1 366 49 42 LYS CG C 24.65 0.1 1 367 49 42 LYS CD C 29.28 0.1 1 368 49 42 LYS CE C 41.74 0.1 1 369 49 42 LYS N N 122.7 0.1 1 370 50 43 PHE H H 8.286 0.05 1 371 50 43 PHE HA H 4.113 0.05 1 372 50 43 PHE HB2 H 2.769 0.05 2 373 50 43 PHE HB3 H 3.090 0.05 2 374 50 43 PHE HD1 H 7.343 0.05 1 375 50 43 PHE HD2 H 7.343 0.05 1 376 50 43 PHE HE1 H 7.195 0.05 1 377 50 43 PHE HE2 H 7.195 0.05 1 378 50 43 PHE HZ H 7.300 0.05 1 379 50 43 PHE C C 179.3 0.1 1 380 50 43 PHE CA C 63.00 0.1 1 381 50 43 PHE CB C 38.75 0.1 1 382 50 43 PHE CD1 C 130.9 0.1 1 383 50 43 PHE CD2 C 130.9 0.1 1 384 50 43 PHE CE1 C 131.1 0.1 1 385 50 43 PHE CE2 C 131.1 0.1 1 386 50 43 PHE CZ C 129.7 0.1 1 387 50 43 PHE N N 119.3 0.1 1 388 51 44 TYR H H 9.273 0.05 1 389 51 44 TYR HA H 4.193 0.05 1 390 51 44 TYR HB2 H 3.017 0.05 1 391 51 44 TYR HB3 H 3.017 0.05 1 392 51 44 TYR HD1 H 6.472 0.05 3 393 51 44 TYR HD2 H 6.696 0.05 3 394 51 44 TYR HE1 H 7.078 0.05 3 395 51 44 TYR HE2 H 6.344 0.05 3 396 51 44 TYR HH H 10.00 0.05 1 397 51 44 TYR C C 179.1 0.1 1 398 51 44 TYR CA C 60.57 0.1 1 399 51 44 TYR CB C 37.99 0.1 1 400 51 44 TYR CD1 C 134.9 0.1 3 401 51 44 TYR CD2 C 134.9 0.1 3 402 51 44 TYR CE1 C 118.0 0.1 3 403 51 44 TYR CE2 C 117.1 0.1 3 404 51 44 TYR N N 120.4 0.1 1 405 52 45 SER H H 8.394 0.05 1 406 52 45 SER HA H 4.167 0.05 1 407 52 45 SER HB2 H 3.838 0.05 2 408 52 45 SER HB3 H 4.252 0.05 2 409 52 45 SER HG H 5.195 0.05 1 410 52 45 SER C C 176.8 0.1 1 411 52 45 SER CA C 62.29 0.1 1 412 52 45 SER CB C 62.00 0.1 1 413 52 45 SER N N 113.9 0.1 1 414 53 46 GLN H H 7.609 0.05 1 415 53 46 GLN HA H 3.987 0.05 1 416 53 46 GLN HB2 H 1.968 0.05 2 417 53 46 GLN HB3 H 2.090 0.05 2 418 53 46 GLN HG2 H 2.184 0.05 2 419 53 46 GLN HG3 H 2.449 0.05 2 420 53 46 GLN HE21 H 6.081 0.05 2 421 53 46 GLN HE22 H 6.555 0.05 2 422 53 46 GLN C C 178.7 0.1 1 423 53 46 GLN CA C 58.95 0.1 1 424 53 46 GLN CB C 29.45 0.1 1 425 53 46 GLN CG C 34.27 0.1 1 426 53 46 GLN N N 122.2 0.1 1 427 53 46 GLN NE2 N 107.9 0.1 1 428 54 47 ALA H H 7.889 0.05 1 429 54 47 ALA HA H 3.866 0.05 1 430 54 47 ALA HB H 1.040 0.05 1 431 54 47 ALA C C 179.1 0.1 1 432 54 47 ALA CA C 55.86 0.1 1 433 54 47 ALA CB C 17.07 0.1 1 434 54 47 ALA N N 123.9 0.1 1 435 55 48 ILE H H 8.105 0.05 1 436 55 48 ILE HA H 3.627 0.05 1 437 55 48 ILE HB H 1.627 0.05 1 438 55 48 ILE HG12 H 0.440 0.05 2 439 55 48 ILE HG13 H 1.638 0.05 2 440 55 48 ILE HG2 H 0.799 0.05 1 441 55 48 ILE HD1 H 0.000 0.05 1 442 55 48 ILE C C 177.0 0.1 1 443 55 48 ILE CA C 64.67 0.1 1 444 55 48 ILE CB C 39.06 0.1 1 445 55 48 ILE CG1 C 32.91 0.1 1 446 55 48 ILE CG2 C 17.66 0.1 1 447 55 48 ILE CD1 C 11.85 0.1 1 448 55 48 ILE N N 119.2 0.1 1 449 56 49 GLU H H 7.410 0.05 1 450 56 49 GLU HA H 3.933 0.05 1 451 56 49 GLU HB2 H 2.023 0.05 2 452 56 49 GLU HB3 H 2.057 0.05 2 453 56 49 GLU HG2 H 2.215 0.05 2 454 56 49 GLU HG3 H 2.373 0.05 2 455 56 49 GLU C C 179.3 0.1 1 456 56 49 GLU CA C 58.79 0.1 1 457 56 49 GLU CB C 29.59 0.1 1 458 56 49 GLU CG C 36.43 0.1 1 459 56 49 GLU N N 116.8 0.1 1 460 57 50 LEU H H 7.038 0.05 1 461 57 50 LEU HA H 4.244 0.05 1 462 57 50 LEU HB2 H 1.539 0.05 2 463 57 50 LEU HB3 H 1.925 0.05 2 464 57 50 LEU HG H 1.764 0.05 1 465 57 50 LEU HD1 H 0.868 0.05 2 466 57 50 LEU HD2 H 0.909 0.05 2 467 57 50 LEU C C 177.7 0.1 1 468 57 50 LEU CA C 56.18 0.1 1 469 57 50 LEU CB C 44.02 0.1 1 470 57 50 LEU CG C 27.19 0.1 1 471 57 50 LEU CD1 C 26.32 0.1 2 472 57 50 LEU CD2 C 22.76 0.1 2 473 57 50 LEU N N 116.7 0.1 1 474 58 51 ASN H H 8.254 0.05 1 475 58 51 ASN HA H 5.085 0.05 1 476 58 51 ASN HB2 H 2.438 0.05 2 477 58 51 ASN HB3 H 3.218 0.05 2 478 58 51 ASN HD21 H 7.268 0.05 2 479 58 51 ASN HD22 H 7.905 0.05 2 480 58 51 ASN CA C 50.12 0.1 1 481 58 51 ASN CB C 38.66 0.1 1 482 58 51 ASN N N 113.2 0.1 1 483 58 51 ASN ND2 N 111.2 0.1 1 484 59 52 PRO HA H 4.937 0.05 1 485 59 52 PRO HB2 H 2.153 0.05 2 486 59 52 PRO HB3 H 2.464 0.05 2 487 59 52 PRO HG2 H 1.857 0.05 2 488 59 52 PRO HG3 H 2.089 0.05 2 489 59 52 PRO HD2 H 3.480 0.05 2 490 59 52 PRO HD3 H 3.773 0.05 2 491 59 52 PRO C C 178.5 0.1 1 492 59 52 PRO CA C 63.86 0.1 1 493 59 52 PRO CB C 32.02 0.1 1 494 59 52 PRO CG C 26.39 0.1 1 495 59 52 PRO CD C 50.10 0.1 1 496 60 53 SER H H 7.581 0.05 1 497 60 53 SER HA H 4.760 0.05 1 498 60 53 SER HB2 H 3.882 0.05 2 499 60 53 SER HB3 H 3.954 0.05 2 500 60 53 SER C C 173.2 0.1 1 501 60 53 SER CA C 57.31 0.1 1 502 60 53 SER CB C 63.22 0.1 1 503 60 53 SER N N 114.5 0.1 1 504 61 54 ASN H H 7.595 0.05 1 505 61 54 ASN HA H 4.561 0.05 1 506 61 54 ASN HB2 H 1.834 0.05 2 507 61 54 ASN HB3 H 2.036 0.05 2 508 61 54 ASN HD21 H 6.016 0.05 2 509 61 54 ASN HD22 H 6.695 0.05 2 510 61 54 ASN C C 175.5 0.1 1 511 61 54 ASN CA C 51.98 0.1 1 512 61 54 ASN CB C 38.79 0.1 1 513 61 54 ASN N N 120.9 0.1 1 514 61 54 ASN ND2 N 110.9 0.1 1 515 62 55 ALA H H 8.946 0.05 1 516 62 55 ALA HA H 3.863 0.05 1 517 62 55 ALA HB H 1.356 0.05 1 518 62 55 ALA C C 179.1 0.1 1 519 62 55 ALA CA C 55.52 0.1 1 520 62 55 ALA CB C 20.32 0.1 1 521 62 55 ALA N N 129.0 0.1 1 522 63 56 ILE H H 7.488 0.05 1 523 63 56 ILE HA H 3.395 0.05 1 524 63 56 ILE HB H 1.804 0.05 1 525 63 56 ILE HG12 H 1.007 0.05 2 526 63 56 ILE HG13 H 1.173 0.05 2 527 63 56 ILE HG2 H 0.795 0.05 1 528 63 56 ILE HD1 H 0.693 0.05 1 529 63 56 ILE C C 178.4 0.1 1 530 63 56 ILE CA C 64.12 0.1 1 531 63 56 ILE CB C 37.23 0.1 1 532 63 56 ILE CG1 C 29.48 0.1 1 533 63 56 ILE CG2 C 18.61 0.1 1 534 63 56 ILE CD1 C 13.40 0.1 1 535 63 56 ILE N N 115.1 0.1 1 536 64 57 TYR H H 7.138 0.05 1 537 64 57 TYR HA H 3.992 0.05 1 538 64 57 TYR HB2 H 2.893 0.05 2 539 64 57 TYR HB3 H 2.893 0.05 2 540 64 57 TYR HD1 H 6.780 0.05 1 541 64 57 TYR HD2 H 6.780 0.05 1 542 64 57 TYR HE1 H 6.916 0.05 1 543 64 57 TYR HE2 H 6.916 0.05 1 544 64 57 TYR C C 178.5 0.1 1 545 64 57 TYR CA C 57.97 0.1 1 546 64 57 TYR CB C 35.98 0.1 1 547 64 57 TYR CD1 C 130.2 0.1 1 548 64 57 TYR CD2 C 130.2 0.1 1 549 64 57 TYR CE1 C 118.4 0.1 1 550 64 57 TYR CE2 C 118.4 0.1 1 551 64 57 TYR N N 118.2 0.1 1 552 65 58 TYR H H 6.744 0.05 1 553 65 58 TYR HA H 3.903 0.05 1 554 65 58 TYR HB2 H 2.575 0.05 2 555 65 58 TYR HB3 H 3.501 0.05 2 556 65 58 TYR HD1 H 7.086 0.05 1 557 65 58 TYR HD2 H 7.086 0.05 1 558 65 58 TYR HE1 H 6.742 0.05 1 559 65 58 TYR HE2 H 6.742 0.05 1 560 65 58 TYR C C 179.1 0.1 1 561 65 58 TYR CA C 62.11 0.1 1 562 65 58 TYR CB C 38.62 0.1 1 563 65 58 TYR CD1 C 132.6 0.1 1 564 65 58 TYR CD2 C 132.6 0.1 1 565 65 58 TYR CE1 C 118.8 0.1 1 566 65 58 TYR CE2 C 118.8 0.1 1 567 65 58 TYR N N 115.6 0.1 1 568 66 59 GLY H H 8.926 0.05 1 569 66 59 GLY HA2 H 3.527 0.05 1 570 66 59 GLY HA3 H 3.527 0.05 1 571 66 59 GLY CA C 47.35 0.1 1 572 66 59 GLY N N 108.1 0.1 1 573 67 60 ASN H H 8.704 0.05 1 574 67 60 ASN C C 176.4 0.1 1 575 67 60 ASN N N 121.7 0.1 1 576 68 61 ARG H H 7.822 0.05 1 577 68 61 ARG HA H 3.495 0.05 1 578 68 61 ARG HG2 H 1.217 0.05 1 579 68 61 ARG HG3 H 1.217 0.05 1 580 68 61 ARG HD2 H 2.587 0.05 2 581 68 61 ARG HD3 H 3.096 0.05 2 582 68 61 ARG C C 177.9 0.1 1 583 68 61 ARG CA C 61.11 0.1 1 584 68 61 ARG CG C 12.17 0.1 1 585 68 61 ARG CD C 43.75 0.1 1 586 68 61 ARG N N 121.5 0.1 1 587 69 62 SER H H 8.552 0.05 1 588 69 62 SER HA H 4.328 0.05 1 589 69 62 SER HB2 H 4.198 0.05 2 590 69 62 SER HB3 H 4.198 0.05 2 591 69 62 SER C C 177.0 0.1 1 592 69 62 SER CA C 62.36 0.1 1 593 69 62 SER CB C 63.14 0.1 1 594 69 62 SER N N 111.3 0.1 1 595 70 63 LEU H H 7.125 0.05 1 596 70 63 LEU HA H 4.290 0.05 1 597 70 63 LEU HB2 H 1.330 0.05 2 598 70 63 LEU HB3 H 1.954 0.05 2 599 70 63 LEU HG H 1.673 0.05 1 600 70 63 LEU HD1 H 0.637 0.05 2 601 70 63 LEU HD2 H 1.132 0.05 2 602 70 63 LEU C C 178.7 0.1 1 603 70 63 LEU CA C 57.02 0.1 1 604 70 63 LEU CB C 41.41 0.1 1 605 70 63 LEU CG C 26.37 0.1 1 606 70 63 LEU CD1 C 26.20 0.1 2 607 70 63 LEU CD2 C 23.29 0.1 2 608 70 63 LEU N N 118.7 0.1 1 609 71 64 ALA H H 7.910 0.05 1 610 71 64 ALA HA H 4.054 0.05 1 611 71 64 ALA HB H 1.672 0.05 1 612 71 64 ALA C C 170.1 0.1 1 613 71 64 ALA CA C 55.94 0.1 1 614 71 64 ALA CB C 18.52 0.1 1 615 71 64 ALA N N 120.9 0.1 1 616 72 65 TYR H H 8.882 0.05 1 617 72 65 TYR HA H 4.525 0.05 1 618 72 65 TYR HB2 H 3.019 0.05 2 619 72 65 TYR HB3 H 3.455 0.05 2 620 72 65 TYR HD1 H 7.072 0.05 1 621 72 65 TYR HD2 H 7.072 0.05 1 622 72 65 TYR HE1 H 6.883 0.05 1 623 72 65 TYR HE2 H 6.883 0.05 1 624 72 65 TYR C C 179.8 0.1 1 625 72 65 TYR CA C 60.19 0.1 1 626 72 65 TYR CB C 36.80 0.1 1 627 72 65 TYR CD1 C 132.6 0.1 1 628 72 65 TYR CD2 C 132.6 0.1 1 629 72 65 TYR CE1 C 118.7 0.1 1 630 72 65 TYR CE2 C 118.7 0.1 1 631 72 65 TYR N N 118.0 0.1 1 632 73 66 LEU H H 8.979 0.05 1 633 73 66 LEU HA H 3.817 0.05 1 634 73 66 LEU HB2 H 1.990 0.05 2 635 73 66 LEU HB3 H 2.109 0.05 2 636 73 66 LEU HG H 1.837 0.05 1 637 73 66 LEU HD1 H 0.960 0.05 2 638 73 66 LEU HD2 H 0.981 0.05 2 639 73 66 LEU CA C 59.37 0.1 1 640 73 66 LEU CB C 41.67 0.1 1 641 73 66 LEU CG C 27.12 0.1 1 642 73 66 LEU CD1 C 25.31 0.1 2 643 73 66 LEU CD2 C 25.78 0.1 2 644 73 66 LEU N N 124.8 0.1 1 645 74 67 ARG H H 8.381 0.05 1 646 74 67 ARG HA H 4.042 0.05 1 647 74 67 ARG HB2 H 0.963 0.05 2 648 74 67 ARG HB3 H 1.279 0.05 2 649 74 67 ARG HG2 H 1.482 0.05 2 650 74 67 ARG HG3 H 1.820 0.05 2 651 74 67 ARG HD2 H 2.875 0.05 2 652 74 67 ARG HD3 H 3.253 0.05 2 653 74 67 ARG HE H 7.637 0.05 1 654 74 67 ARG C C 177.8 0.1 1 655 74 67 ARG CA C 57.02 0.1 1 656 74 67 ARG CB C 28.83 0.1 1 657 74 67 ARG CG C 27.93 0.1 1 658 74 67 ARG CD C 42.70 0.1 1 659 74 67 ARG N N 117.9 0.1 1 660 74 67 ARG NE N 113.3 0.1 1 661 75 68 THR H H 7.373 0.05 1 662 75 68 THR HA H 4.489 0.05 1 663 75 68 THR HB H 4.571 0.05 1 664 75 68 THR HG2 H 1.228 0.05 1 665 75 68 THR C C 173.5 0.1 1 666 75 68 THR CA C 60.45 0.1 1 667 75 68 THR CB C 68.85 0.1 1 668 75 68 THR CG2 C 23.28 0.1 1 669 75 68 THR N N 107.2 0.1 1 670 76 69 GLU H H 7.610 0.05 1 671 76 69 GLU HA H 3.126 0.05 1 672 76 69 GLU HB2 H 1.958 0.05 2 673 76 69 GLU HB3 H 2.228 0.05 2 674 76 69 GLU HG2 H 2.029 0.05 2 675 76 69 GLU HG3 H 2.222 0.05 2 676 76 69 GLU C C 175.6 0.1 1 677 76 69 GLU CA C 57.17 0.1 1 678 76 69 GLU CB C 25.77 0.1 1 679 76 69 GLU CG C 36.50 0.1 1 680 76 69 GLU N N 113.3 0.1 1 681 77 70 CYS H H 8.265 0.05 1 682 77 70 CYS HA H 4.484 0.05 1 683 77 70 CYS HB2 H 2.447 0.05 2 684 77 70 CYS HB3 H 2.857 0.05 2 685 77 70 CYS C C 177.0 0.1 1 686 77 70 CYS CA C 56.66 0.1 1 687 77 70 CYS CB C 25.83 0.1 1 688 77 70 CYS N N 119.9 0.1 1 689 78 71 TYR HA H 4.098 0.05 1 690 78 71 TYR HB2 H 2.761 0.05 2 691 78 71 TYR HB3 H 3.035 0.05 2 692 78 71 TYR HD1 H 6.966 0.05 1 693 78 71 TYR HD2 H 6.966 0.05 1 694 78 71 TYR HE1 H 6.971 0.05 1 695 78 71 TYR HE2 H 6.971 0.05 1 696 78 71 TYR CA C 60.17 0.1 1 697 78 71 TYR CB C 37.10 0.1 1 698 78 71 TYR CD1 C 131.7 0.1 1 699 78 71 TYR CD2 C 131.7 0.1 1 700 78 71 TYR CE1 C 118.8 0.1 1 701 78 71 TYR CE2 C 118.8 0.1 1 702 78 71 TYR N N 120.2 0.1 1 703 79 72 GLY H H 8.643 0.05 1 704 79 72 GLY HA2 H 3.748 0.05 1 705 79 72 GLY HA3 H 3.748 0.05 1 706 79 72 GLY C C 177.2 0.1 1 707 79 72 GLY CA C 46.74 0.1 1 708 79 72 GLY N N 107.7 0.1 1 709 80 73 TYR H H 7.321 0.05 1 710 80 73 TYR HA H 4.233 0.05 1 711 80 73 TYR HB2 H 2.000 0.05 1 712 80 73 TYR HB3 H 2.000 0.05 1 713 80 73 TYR HD1 H 6.631 0.05 1 714 80 73 TYR HD2 H 6.631 0.05 1 715 80 73 TYR HE1 H 6.743 0.05 1 716 80 73 TYR HE2 H 6.743 0.05 1 717 80 73 TYR C C 179.5 0.1 1 718 80 73 TYR CA C 57.94 0.1 1 719 80 73 TYR CB C 34.32 0.1 1 720 80 73 TYR CD1 C 131.0 0.1 1 721 80 73 TYR CD2 C 131.0 0.1 1 722 80 73 TYR CE1 C 117.7 0.1 1 723 80 73 TYR CE2 C 117.7 0.1 1 724 80 73 TYR N N 122.0 0.1 1 725 81 74 ALA H H 8.158 0.05 1 726 81 74 ALA HA H 4.321 0.05 1 727 81 74 ALA HB H 1.655 0.05 1 728 81 74 ALA C C 171.6 0.1 1 729 81 74 ALA CA C 56.19 0.1 1 730 81 74 ALA CB C 19.06 0.1 1 731 81 74 ALA N N 122.5 0.1 1 732 82 75 LEU H H 8.394 0.05 1 733 82 75 LEU HA H 4.037 0.05 1 734 82 75 LEU HB2 H 1.477 0.05 2 735 82 75 LEU HB3 H 2.079 0.05 2 736 82 75 LEU HG H 1.454 0.05 1 737 82 75 LEU HD1 H 0.791 0.05 2 738 82 75 LEU HD2 H 0.798 0.05 2 739 82 75 LEU C C 177.9 0.1 1 740 82 75 LEU CA C 58.01 0.1 1 741 82 75 LEU CB C 41.44 0.1 1 742 82 75 LEU CG C 27.20 0.1 1 743 82 75 LEU CD1 C 23.70 0.1 2 744 82 75 LEU CD2 C 25.60 0.1 2 745 82 75 LEU N N 122.1 0.1 1 746 83 76 ASN H H 8.008 0.05 1 747 83 76 ASN HA H 4.339 0.05 1 748 83 76 ASN HB2 H 2.918 0.05 1 749 83 76 ASN HB3 H 2.918 0.05 1 750 83 76 ASN HD21 H 6.731 0.05 2 751 83 76 ASN HD22 H 7.696 0.05 2 752 83 76 ASN C C 178.9 0.1 1 753 83 76 ASN CA C 55.99 0.1 1 754 83 76 ASN CB C 37.52 0.1 1 755 83 76 ASN N N 120.8 0.1 1 756 83 76 ASN ND2 N 110.8 0.1 1 757 84 77 ASP H H 8.181 0.05 1 758 84 77 ASP HA H 4.619 0.05 1 759 84 77 ASP HB2 H 2.722 0.05 2 760 84 77 ASP HB3 H 3.411 0.05 2 761 84 77 ASP C C 175.1 0.1 1 762 84 77 ASP CA C 57.43 0.1 1 763 84 77 ASP CB C 40.28 0.1 1 764 84 77 ASP N N 121.7 0.1 1 765 85 78 ALA H H 8.171 0.05 1 766 85 78 ALA HA H 3.817 0.05 1 767 85 78 ALA HB H 1.453 0.05 1 768 85 78 ALA C C 178.8 0.1 1 769 85 78 ALA CA C 55.22 0.1 1 770 85 78 ALA CB C 18.06 0.1 1 771 85 78 ALA N N 122.5 0.1 1 772 86 79 THR H H 8.217 0.05 1 773 86 79 THR HA H 3.570 0.05 1 774 86 79 THR HB H 4.257 0.05 1 775 86 79 THR HG1 H 4.920 0.05 1 776 86 79 THR HG2 H 1.111 0.05 1 777 86 79 THR C C 176.2 0.1 1 778 86 79 THR CA C 67.02 0.1 1 779 86 79 THR CB C 68.60 0.1 1 780 86 79 THR CG2 C 21.24 0.1 1 781 86 79 THR N N 112.3 0.1 1 782 87 80 ARG H H 7.600 0.05 1 783 87 80 ARG HA H 3.805 0.05 1 784 87 80 ARG HB2 H 1.245 0.05 2 785 87 80 ARG HB3 H 1.517 0.05 2 786 87 80 ARG HG2 H 0.813 0.05 1 787 87 80 ARG HG3 H 0.813 0.05 1 788 87 80 ARG HD2 H 2.823 0.05 2 789 87 80 ARG HD3 H 3.074 0.05 2 790 87 80 ARG HE H 6.687 0.05 1 791 87 80 ARG C C 179.8 0.1 1 792 87 80 ARG CA C 57.46 0.1 1 793 87 80 ARG CB C 28.99 0.1 1 794 87 80 ARG CG C 24.96 0.1 1 795 87 80 ARG CD C 42.46 0.1 1 796 87 80 ARG N N 121.8 0.1 1 797 87 80 ARG NE N 112.6 0.1 1 798 88 81 ALA H H 8.039 0.05 1 799 88 81 ALA HA H 3.799 0.05 1 800 88 81 ALA HB H 1.586 0.05 1 801 88 81 ALA C C 178.7 0.1 1 802 88 81 ALA CA C 55.88 0.1 1 803 88 81 ALA CB C 17.27 0.1 1 804 88 81 ALA N N 120.6 0.1 1 805 89 82 ILE H H 7.315 0.05 1 806 89 82 ILE HA H 3.540 0.05 1 807 89 82 ILE HB H 1.459 0.05 1 808 89 82 ILE HG12 H 1.296 0.05 1 809 89 82 ILE HG2 H 0.577 0.05 1 810 89 82 ILE HD1 H 0.120 0.05 1 811 89 82 ILE C C 178.3 0.1 1 812 89 82 ILE CA C 63.62 0.1 1 813 89 82 ILE CB C 39.18 0.1 1 814 89 82 ILE CG1 C 28.34 0.1 1 815 89 82 ILE CG2 C 17.51 0.1 1 816 89 82 ILE CD1 C 14.56 0.1 1 817 89 82 ILE N N 116.3 0.1 1 818 90 83 GLU H H 7.735 0.05 1 819 90 83 GLU HA H 3.799 0.05 1 820 90 83 GLU HB2 H 1.892 0.05 2 821 90 83 GLU HB3 H 2.095 0.05 2 822 90 83 GLU HG2 H 2.099 0.05 2 823 90 83 GLU HG3 H 2.386 0.05 2 824 90 83 GLU C C 170.4 0.1 1 825 90 83 GLU CA C 58.72 0.1 1 826 90 83 GLU CB C 29.77 0.1 1 827 90 83 GLU CG C 36.37 0.1 1 828 90 83 GLU N N 118.1 0.1 1 829 91 84 LEU H H 7.968 0.05 1 830 91 84 LEU HA H 4.046 0.05 1 831 91 84 LEU HB2 H 1.210 0.05 2 832 91 84 LEU HB3 H 1.809 0.05 2 833 91 84 LEU HG H 1.540 0.05 1 834 91 84 LEU HD1 H 0.580 0.05 2 835 91 84 LEU HD2 H 0.860 0.05 2 836 91 84 LEU C C 178.5 0.1 1 837 91 84 LEU CA C 56.55 0.1 1 838 91 84 LEU CB C 43.28 0.1 1 839 91 84 LEU CG C 27.00 0.1 1 840 91 84 LEU CD1 C 27.20 0.1 2 841 91 84 LEU CD2 C 22.48 0.1 2 842 91 84 LEU N N 119.4 0.1 1 843 92 85 ASP H H 8.143 0.05 1 844 92 85 ASP HA H 4.648 0.05 1 845 92 85 ASP HB2 H 2.454 0.05 2 846 92 85 ASP HB3 H 2.694 0.05 2 847 92 85 ASP C C 175.8 0.1 1 848 92 85 ASP CA C 53.48 0.1 1 849 92 85 ASP CB C 41.38 0.1 1 850 92 85 ASP N N 118.7 0.1 1 851 93 86 LYS H H 8.622 0.05 1 852 93 86 LYS HA H 4.415 0.05 1 853 93 86 LYS HB2 H 1.920 0.05 2 854 93 86 LYS HB3 H 2.016 0.05 2 855 93 86 LYS HG2 H 1.482 0.05 2 856 93 86 LYS HG3 H 1.625 0.05 2 857 93 86 LYS HD2 H 1.754 0.05 1 858 93 86 LYS HD3 H 1.754 0.05 1 859 93 86 LYS CA C 57.66 0.1 1 860 93 86 LYS CB C 32.10 0.1 1 861 93 86 LYS CG C 24.57 0.1 1 862 93 86 LYS CD C 29.14 0.1 1 863 93 86 LYS N N 124.5 0.1 1 864 94 87 LYS H H 8.431 0.05 1 865 94 87 LYS HA H 4.405 0.05 1 866 94 87 LYS HB2 H 2.041 0.05 1 867 94 87 LYS HB3 H 2.041 0.05 1 868 94 87 LYS HG2 H 1.409 0.05 2 869 94 87 LYS HG3 H 1.495 0.05 2 870 94 87 LYS HD2 H 1.739 0.05 1 871 94 87 LYS HD3 H 1.739 0.05 1 872 94 87 LYS HE2 H 3.022 0.05 1 873 94 87 LYS HE3 H 3.022 0.05 1 874 94 87 LYS C C 176.8 0.1 1 875 94 87 LYS CA C 55.54 0.1 1 876 94 87 LYS CB C 31.75 0.1 1 877 94 87 LYS CG C 25.20 0.1 1 878 94 87 LYS CD C 28.84 0.1 1 879 94 87 LYS CE C 41.85 0.1 1 880 94 87 LYS N N 117.9 0.1 1 881 95 88 TYR H H 7.685 0.05 1 882 95 88 TYR HA H 4.912 0.05 1 883 95 88 TYR HB2 H 2.953 0.05 2 884 95 88 TYR HB3 H 3.368 0.05 2 885 95 88 TYR HD1 H 7.108 0.05 1 886 95 88 TYR HD2 H 7.108 0.05 1 887 95 88 TYR HE1 H 6.624 0.05 1 888 95 88 TYR HE2 H 6.624 0.05 1 889 95 88 TYR C C 176.6 0.1 1 890 95 88 TYR CA C 55.37 0.1 1 891 95 88 TYR CB C 35.44 0.1 1 892 95 88 TYR CD1 C 132.0 0.1 1 893 95 88 TYR CD2 C 132.0 0.1 1 894 95 88 TYR CE1 C 117.4 0.1 1 895 95 88 TYR CE2 C 117.4 0.1 1 896 95 88 TYR N N 122.3 0.1 1 897 96 89 ILE H H 8.180 0.05 1 898 96 89 ILE HA H 4.060 0.05 1 899 96 89 ILE HB H 1.995 0.05 1 900 96 89 ILE HG12 H 1.526 0.05 2 901 96 89 ILE HG13 H 1.526 0.05 2 902 96 89 ILE HG2 H 0.899 0.05 1 903 96 89 ILE HD1 H 0.787 0.05 1 904 96 89 ILE CA C 61.68 0.1 1 905 96 89 ILE CB C 37.12 0.1 1 906 96 89 ILE CG1 C 28.42 0.1 1 907 96 89 ILE CG2 C 19.19 0.1 1 908 96 89 ILE CD1 C 11.51 0.1 1 909 96 89 ILE N N 131.4 0.1 1 910 97 90 LYS H H 7.514 0.05 1 911 97 90 LYS HA H 3.891 0.05 1 912 97 90 LYS HB2 H 1.078 0.05 2 913 97 90 LYS HB3 H 1.362 0.05 2 914 97 90 LYS C C 178.6 0.1 1 915 97 90 LYS CA C 59.70 0.1 1 916 97 90 LYS CB C 31.92 0.1 1 917 97 90 LYS N N 117.1 0.1 1 918 98 91 GLY H H 7.299 0.05 1 919 98 91 GLY HA2 H 3.296 0.05 2 920 98 91 GLY HA3 H 3.837 0.05 2 921 98 91 GLY C C 177.1 0.1 1 922 98 91 GLY CA C 47.24 0.1 1 923 98 91 GLY N N 106.2 0.1 1 924 99 92 TYR H H 7.108 0.05 1 925 99 92 TYR HA H 3.885 0.05 1 926 99 92 TYR HB2 H 2.871 0.05 2 927 99 92 TYR HB3 H 2.976 0.05 2 928 99 92 TYR HD1 H 7.272 0.05 1 929 99 92 TYR HD2 H 7.272 0.05 1 930 99 92 TYR HE1 H 6.723 0.05 1 931 99 92 TYR HE2 H 6.723 0.05 1 932 99 92 TYR CA C 61.746 0.1 1 933 99 92 TYR CB C 37.50 0.1 1 934 99 92 TYR CD1 C 132.8 0.1 1 935 99 92 TYR CD2 C 132.8 0.1 1 936 99 92 TYR CE1 C 117.6 0.1 1 937 99 92 TYR CE2 C 117.6 0.1 1 938 99 92 TYR N N 118.9 0.1 1 939 100 93 TYR H H 7.144 0.05 1 940 100 93 TYR HA H 3.826 0.05 1 941 100 93 TYR HB2 H 2.972 0.05 2 942 100 93 TYR HB3 H 3.319 0.05 2 943 100 93 TYR HD1 H 6.947 0.05 1 944 100 93 TYR HD2 H 6.947 0.05 1 945 100 93 TYR HE1 H 6.540 0.05 1 946 100 93 TYR HE2 H 6.540 0.05 1 947 100 93 TYR CA C 62.23 0.1 1 948 100 93 TYR CB C 39.36 0.1 1 949 100 93 TYR CD1 C 132.6 0.1 1 950 100 93 TYR CD2 C 132.6 0.1 1 951 100 93 TYR CE1 C 117.5 0.1 1 952 100 93 TYR CE2 C 117.5 0.1 1 953 100 93 TYR N N 120.6 0.1 1 954 101 94 ARG HA H 4.258 0.05 1 955 101 94 ARG CA C 56.84 0.1 1 956 102 95 ARG HA H 3.473 0.05 1 957 102 95 ARG HB2 H 1.629 0.05 2 958 102 95 ARG HB3 H 2.239 0.05 2 959 102 95 ARG HD2 H 2.588 0.05 2 960 102 95 ARG HD3 H 3.179 0.05 2 961 102 95 ARG C C 177.7 0.1 1 962 102 95 ARG CA C 61.11 0.1 1 963 102 95 ARG CD C 44.25 0.1 1 964 103 96 ALA H H 8.267 0.05 1 965 103 96 ALA HA H 3.982 0.05 1 966 103 96 ALA HB H 0.379 0.05 1 967 103 96 ALA C C 179.6 0.1 1 968 103 96 ALA CA C 55.13 0.1 1 969 103 96 ALA CB C 16.70 0.1 1 970 103 96 ALA N N 123.8 0.1 1 971 104 97 ALA H H 7.898 0.05 1 972 104 97 ALA HA H 3.842 0.05 1 973 104 97 ALA HB H 1.363 0.05 1 974 104 97 ALA C C 172.1 0.1 1 975 104 97 ALA CA C 54.90 0.1 1 976 104 97 ALA CB C 19.21 0.1 1 977 104 97 ALA N N 118.6 0.1 1 978 105 98 SER H H 7.637 0.05 1 979 105 98 SER HA H 3.927 0.05 1 980 105 98 SER HB2 H 3.671 0.05 1 981 105 98 SER HB3 H 3.936 0.05 1 982 105 98 SER CA C 62.46 0.1 1 983 105 98 SER CB C 63.07 0.1 1 984 105 98 SER N N 115.3 0.1 1 985 106 99 ASN H H 8.316 0.05 1 986 106 99 ASN HA H 4.547 0.05 1 987 106 99 ASN HB2 H 2.562 0.05 2 988 106 99 ASN HB3 H 2.685 0.05 2 989 106 99 ASN HD21 H 6.493 0.05 2 990 106 99 ASN HD22 H 7.857 0.05 2 991 106 99 ASN C C 168.9 0.1 1 992 106 99 ASN CA C 55.93 0.1 1 993 106 99 ASN CB C 36.98 0.1 1 994 106 99 ASN N N 120.1 0.1 1 995 106 99 ASN ND2 N 111.3 0.1 1 996 107 100 MET H H 8.963 0.05 1 997 107 100 MET HA H 3.730 0.05 1 998 107 100 MET HB2 H 2.144 0.05 1 999 107 100 MET HB3 H 2.144 0.05 1 1000 107 100 MET HG2 H 2.761 0.05 2 1001 107 100 MET HG3 H 2.788 0.05 2 1002 107 100 MET HE H 2.103 0.05 1 1003 107 100 MET C C 179.4 0.1 1 1004 107 100 MET CA C 58.75 0.1 1 1005 107 100 MET CB C 31.93 0.1 1 1006 107 100 MET CG C 32.90 0.1 1 1007 107 100 MET CE C 17.18 0.1 1 1008 107 100 MET N N 121.5 0.1 1 1009 108 101 ALA H H 7.333 0.05 1 1010 108 101 ALA HA H 3.728 0.05 1 1011 108 101 ALA HB H 0.427 0.05 1 1012 108 101 ALA C C 179.3 0.1 1 1013 108 101 ALA CA C 54.24 0.1 1 1014 108 101 ALA CB C 16.43 0.1 1 1015 108 101 ALA N N 122.5 0.1 1 1016 109 102 LEU H H 7.186 0.05 1 1017 109 102 LEU HA H 4.102 0.05 1 1018 109 102 LEU HB2 H 1.528 0.05 2 1019 109 102 LEU HB3 H 1.712 0.05 2 1020 109 102 LEU HG H 1.553 0.05 1 1021 109 102 LEU HD1 H 0.688 0.05 2 1022 109 102 LEU HD2 H 0.857 0.05 2 1023 109 102 LEU C C 177.3 0.1 1 1024 109 102 LEU CA C 54.44 0.1 1 1025 109 102 LEU CB C 43.15 0.1 1 1026 109 102 LEU CG C 26.41 0.1 1 1027 109 102 LEU CD1 C 26.11 0.1 1 1028 109 102 LEU CD2 C 23.01 0.1 1 1029 109 102 LEU N N 115.7 0.1 1 1030 110 103 GLY H H 7.498 0.05 1 1031 110 103 GLY HA2 H 2.890 0.05 2 1032 110 103 GLY HA3 H 3.744 0.05 2 1033 110 103 GLY C C 174.6 0.1 1 1034 110 103 GLY CA C 44.99 0.1 1 1035 110 103 GLY N N 108.3 0.1 1 1036 111 104 LYS H H 8.039 0.05 1 1037 111 104 LYS HA H 4.325 0.05 1 1038 111 104 LYS HB2 H 1.493 0.05 2 1039 111 104 LYS HB3 H 1.663 0.05 2 1040 111 104 LYS HG2 H 1.121 0.05 1 1041 111 104 LYS HG3 H 1.121 0.05 1 1042 111 104 LYS HD2 H 1.620 0.05 1 1043 111 104 LYS HD3 H 1.620 0.05 1 1044 111 104 LYS HE2 H 2.704 0.05 2 1045 111 104 LYS HE3 H 2.876 0.05 2 1046 111 104 LYS C C 177.3 0.1 1 1047 111 104 LYS CA C 53.02 0.1 1 1048 111 104 LYS CB C 32.31 0.1 1 1049 111 104 LYS CG C 23.61 0.1 1 1050 111 104 LYS CD C 29.01 0.1 1 1051 111 104 LYS CE C 41.78 0.1 1 1052 111 104 LYS N N 123.3 0.1 1 1053 112 105 PHE H H 6.744 0.05 1 1054 112 105 PHE HA H 4.053 0.05 1 1055 112 105 PHE HB2 H 2.815 0.05 2 1056 112 105 PHE HB3 H 3.095 0.05 2 1057 112 105 PHE HD1 H 7.363 0.05 1 1058 112 105 PHE HD2 H 7.363 0.05 1 1059 112 105 PHE HE1 H 7.467 0.05 1 1060 112 105 PHE HE2 H 7.467 0.05 1 1061 112 105 PHE HZ H 7.401 0.05 1 1062 112 105 PHE CA C 61.35 0.1 1 1063 112 105 PHE CB C 39.07 0.1 1 1064 112 105 PHE CD1 C 130.9 0.1 1 1065 112 105 PHE CD2 C 130.9 0.1 1 1066 112 105 PHE CE1 C 132.1 0.1 1 1067 112 105 PHE CE2 C 132.1 0.1 1 1068 112 105 PHE CZ C 130.0 0.1 1 1069 112 105 PHE N N 118.7 0.1 1 1070 113 106 ARG H H 8.584 0.05 1 1071 113 106 ARG HA H 3.930 0.05 1 1072 113 106 ARG HB2 H 1.817 0.05 2 1073 113 106 ARG HB3 H 1.896 0.05 2 1074 113 106 ARG HD2 H 3.216 0.05 1 1075 113 106 ARG HD3 H 3.216 0.05 1 1076 113 106 ARG C C 179.5 0.1 1 1077 113 106 ARG CA C 59.81 0.1 1 1078 113 106 ARG CB C 29.09 0.1 1 1079 113 106 ARG CD C 43.11 0.1 1 1080 113 106 ARG N N 118.8 0.1 1 1081 114 107 ALA H H 7.946 0.05 1 1082 114 107 ALA HA H 3.999 0.05 1 1083 114 107 ALA HB H 1.254 0.05 1 1084 114 107 ALA C C 172.1 0.1 1 1085 114 107 ALA CA C 54.50 0.1 1 1086 114 107 ALA CB C 17.58 0.1 1 1087 114 107 ALA N N 122.6 0.1 1 1088 115 108 ALA H H 8.106 0.05 1 1089 115 108 ALA HA H 4.191 0.05 1 1090 115 108 ALA HB H 1.504 0.05 1 1091 115 108 ALA C C 178.8 0.1 1 1092 115 108 ALA CA C 54.80 0.1 1 1093 115 108 ALA CB C 18.85 0.1 1 1094 115 108 ALA N N 122.3 0.1 1 1095 116 109 LEU H H 8.344 0.05 1 1096 116 109 LEU HA H 4.222 0.05 1 1097 116 109 LEU HB2 H 1.815 0.05 2 1098 116 109 LEU HB3 H 2.100 0.05 2 1099 116 109 LEU HG H 1.807 0.05 1 1100 116 109 LEU HD1 H 0.848 0.05 2 1101 116 109 LEU HD2 H 0.964 0.05 2 1102 116 109 LEU C C 178.5 0.1 1 1103 116 109 LEU CA C 58.48 0.1 1 1104 116 109 LEU CB C 42.01 0.1 1 1105 116 109 LEU CG C 27.20 0.1 1 1106 116 109 LEU CD1 C 24.46 0.1 2 1107 116 109 LEU CD2 C 26.42 0.1 2 1108 116 109 LEU N N 119.3 0.1 1 1109 117 110 ARG H H 7.221 0.05 1 1110 117 110 ARG HA H 4.168 0.05 1 1111 117 110 ARG HB2 H 1.917 0.05 1 1112 117 110 ARG HB3 H 1.917 0.05 1 1113 117 110 ARG HG2 H 1.676 0.05 2 1114 117 110 ARG HG3 H 1.824 0.05 2 1115 117 110 ARG HD2 H 3.214 0.05 1 1116 117 110 ARG HD3 H 3.214 0.05 1 1117 117 110 ARG C C 178.5 0.1 1 1118 117 110 ARG CA C 58.77 0.1 1 1119 117 110 ARG CB C 30.10 0.1 1 1120 117 110 ARG CG C 27.12 0.1 1 1121 117 110 ARG CD C 43.29 0.1 1 1122 117 110 ARG N N 115.4 0.1 1 1123 118 111 ASP H H 7.030 0.05 1 1124 118 111 ASP HA H 4.735 0.05 1 1125 118 111 ASP HB2 H 2.515 0.05 2 1126 118 111 ASP HB3 H 2.914 0.05 2 1127 118 111 ASP C C 179.3 0.1 1 1128 118 111 ASP CA C 56.97 0.1 1 1129 118 111 ASP CB C 41.47 0.1 1 1130 118 111 ASP N N 118.9 0.1 1 1131 119 112 TYR H H 8.942 0.05 1 1132 119 112 TYR HA H 4.422 0.05 1 1133 119 112 TYR HB2 H 3.104 0.05 2 1134 119 112 TYR HB3 H 3.225 0.05 2 1135 119 112 TYR HD1 H 6.978 0.05 1 1136 119 112 TYR HD2 H 6.978 0.05 1 1137 119 112 TYR HE1 H 6.447 0.05 1 1138 119 112 TYR HE2 H 6.447 0.05 1 1139 119 112 TYR C C 179.1 0.1 1 1140 119 112 TYR CA C 61.95 0.1 1 1141 119 112 TYR CB C 38.39 0.1 1 1142 119 112 TYR CD1 C 131.2 0.1 1 1143 119 112 TYR CD2 C 131.2 0.1 1 1144 119 112 TYR CE1 C 118.5 0.1 1 1145 119 112 TYR CE2 C 118.5 0.1 1 1146 119 112 TYR N N 120.0 0.1 1 1147 120 113 GLU H H 8.997 0.05 1 1148 120 113 GLU HA H 3.609 0.05 1 1149 120 113 GLU HB2 H 2.146 0.05 2 1150 120 113 GLU HB3 H 2.380 0.05 2 1151 120 113 GLU HG2 H 2.161 0.05 2 1152 120 113 GLU HG3 H 2.357 0.05 2 1153 120 113 GLU C C 178.7 0.1 1 1154 120 113 GLU CA C 59.58 0.1 1 1155 120 113 GLU CB C 29.56 0.1 1 1156 120 113 GLU CG C 37.28 0.1 1 1157 120 113 GLU N N 120.2 0.1 1 1158 121 114 THR H H 7.523 0.05 1 1159 121 114 THR HA H 3.673 0.05 1 1160 121 114 THR HB H 4.279 0.05 1 1161 121 114 THR HG2 H 0.464 0.05 1 1162 121 114 THR CA C 66.54 0.1 1 1163 121 114 THR CB C 68.48 0.1 1 1164 121 114 THR CG2 C 20.39 0.1 1 1165 121 114 THR N N 116.8 0.1 1 1166 122 115 VAL H H 7.674 0.05 1 1167 122 115 VAL HA H 3.384 0.05 1 1168 122 115 VAL HB H 2.399 0.05 1 1169 122 115 VAL HG1 H 0.980 0.05 2 1170 122 115 VAL HG2 H 1.184 0.05 2 1171 122 115 VAL C C 178.0 0.1 1 1172 122 115 VAL CA C 66.73 0.1 1 1173 122 115 VAL CB C 31.74 0.1 1 1174 122 115 VAL CG1 C 22.64 0.1 2 1175 122 115 VAL CG2 C 23.42 0.1 2 1176 122 115 VAL N N 118.9 0.1 1 1177 123 116 VAL H H 8.350 0.05 1 1178 123 116 VAL HA H 3.597 0.05 1 1179 123 116 VAL HB H 1.877 0.05 1 1180 123 116 VAL HG1 H 0.672 0.05 2 1181 123 116 VAL HG2 H 0.672 0.05 2 1182 123 116 VAL C C 177.7 0.1 1 1183 123 116 VAL CA C 64.46 0.1 1 1184 123 116 VAL CB C 31.46 0.1 1 1185 123 116 VAL CG1 C 21.20 0.1 2 1186 123 116 VAL CG2 C 21.20 0.1 2 1187 123 116 VAL N N 116.0 0.1 1 1188 124 117 LYS H H 7.420 0.05 1 1189 124 117 LYS HA H 3.921 0.05 1 1190 124 117 LYS HB2 H 1.829 0.05 1 1191 124 117 LYS HB3 H 1.829 0.05 1 1192 124 117 LYS HG2 H 1.344 0.05 2 1193 124 117 LYS HG3 H 1.516 0.05 2 1194 124 117 LYS HD2 H 1.604 0.05 1 1195 124 117 LYS HD3 H 1.604 0.05 1 1196 124 117 LYS HE2 H 2.862 0.05 1 1197 124 117 LYS HE3 H 2.862 0.05 1 1198 124 117 LYS C C 178.7 0.1 1 1199 124 117 LYS CA C 58.64 0.1 1 1200 124 117 LYS CB C 32.42 0.1 1 1201 124 117 LYS CG C 25.46 0.1 1 1202 124 117 LYS CD C 28.97 0.1 1 1203 124 117 LYS CE C 41.91 0.1 1 1204 124 117 LYS N N 118.5 0.1 1 1205 125 118 VAL H H 7.160 0.05 1 1206 125 118 VAL HA H 4.067 0.05 1 1207 125 118 VAL HB H 2.055 0.05 1 1208 125 118 VAL HG1 H 1.020 0.05 2 1209 125 118 VAL HG2 H 1.020 0.05 2 1210 125 118 VAL C C 176.3 0.1 1 1211 125 118 VAL CA C 63.29 0.1 1 1212 125 118 VAL CB C 32.42 0.1 1 1213 125 118 VAL CG1 C 21.77 0.1 2 1214 125 118 VAL CG2 C 21.77 0.1 2 1215 125 118 VAL N N 115.3 0.1 1 1216 126 119 LYS H H 8.419 0.05 1 1217 126 119 LYS HA H 4.898 0.05 1 1218 126 119 LYS HB2 H 1.717 0.05 1 1219 126 119 LYS HB3 H 1.717 0.05 1 1220 126 119 LYS HG2 H 1.274 0.05 2 1221 126 119 LYS HG3 H 1.347 0.05 2 1222 126 119 LYS HD2 H 1.640 0.05 2 1223 126 119 LYS HD3 H 1.800 0.05 2 1224 126 119 LYS CA C 52.12 0.1 1 1225 126 119 LYS CB C 31.49 0.1 1 1226 126 119 LYS CG C 24.28 0.1 1 1227 126 119 LYS CD C 28.79 0.1 1 1228 126 119 LYS N N 120.61 0.1 1 1229 127 120 PRO HA H 4.448 0.05 1 1230 127 120 PRO HB2 H 1.466 0.05 2 1231 127 120 PRO HB3 H 2.227 0.05 2 1232 127 120 PRO HG2 H 1.329 0.05 2 1233 127 120 PRO HG3 H 1.830 0.05 2 1234 127 120 PRO HD2 H 3.109 0.05 2 1235 127 120 PRO HD3 H 3.476 0.05 2 1236 127 120 PRO C C 178.0 0.1 1 1237 127 120 PRO CA C 64.25 0.1 1 1238 127 120 PRO CB C 32.00 0.1 1 1239 127 120 PRO CG C 26.70 0.1 1 1240 127 120 PRO CD C 50.32 0.1 1 1241 128 121 HIS H H 8.422 0.05 1 1242 128 121 HIS HA H 4.765 0.05 1 1243 128 121 HIS HB2 H 3.027 0.05 2 1244 128 121 HIS HB3 H 3.324 0.05 2 1245 128 121 HIS HD2 H 7.069 0.05 1 1246 128 121 HIS CA C 54.22 0.1 1 1247 128 121 HIS CB C 29.61 0.1 1 1248 128 121 HIS N N 114.6 0.1 1 1249 129 122 ASP H H 7.337 0.05 1 1250 129 122 ASP HA H 4.559 0.05 1 1251 129 122 ASP HB2 H 2.368 0.05 2 1252 129 122 ASP HB3 H 2.844 0.05 2 1253 129 122 ASP C C 177.1 0.1 1 1254 129 122 ASP CA C 55.10 0.1 1 1255 129 122 ASP CB C 42.99 0.1 1 1256 129 122 ASP N N 122.6 0.1 1 1257 130 123 LYS H H 8.976 0.05 1 1258 130 123 LYS HA H 3.945 0.05 1 1259 130 123 LYS HB2 H 1.860 0.05 1 1260 130 123 LYS HB3 H 1.860 0.05 1 1261 130 123 LYS HG2 H 1.525 0.05 1 1262 130 123 LYS HG3 H 1.525 0.05 1 1263 130 123 LYS HD2 H 1.692 0.05 1 1264 130 123 LYS HD3 H 1.692 0.05 1 1265 130 123 LYS C C 178.8 0.1 1 1266 130 123 LYS CA C 59.42 0.1 1 1267 130 123 LYS CB C 32.42 0.1 1 1268 130 123 LYS CG C 24.78 0.1 1 1269 130 123 LYS CD C 29.04 0.1 1 1270 130 123 LYS N N 128.9 0.1 1 1271 131 124 ASP H H 7.863 0.05 1 1272 131 124 ASP HA H 4.560 0.05 1 1273 131 124 ASP HB2 H 2.727 0.05 2 1274 131 124 ASP HB3 H 2.893 0.05 2 1275 131 124 ASP C C 178.4 0.1 1 1276 131 124 ASP CA C 57.86 0.1 1 1277 131 124 ASP CB C 41.24 0.1 1 1278 131 124 ASP N N 120.1 0.1 1 1279 132 125 ALA H H 9.286 0.05 1 1280 132 125 ALA HA H 4.102 0.05 1 1281 132 125 ALA HB H 1.501 0.05 1 1282 132 125 ALA C C 179.5 0.1 1 1283 132 125 ALA CA C 55.48 0.1 1 1284 132 125 ALA CB C 18.60 0.1 1 1285 132 125 ALA N N 122.6 0.1 1 1286 133 126 LYS H H 7.933 0.05 1 1287 133 126 LYS HA H 3.899 0.05 1 1288 133 126 LYS HB2 H 1.832 0.05 1 1289 133 126 LYS HB3 H 1.832 0.05 1 1290 133 126 LYS HG2 H 1.388 0.05 2 1291 133 126 LYS HG3 H 1.561 0.05 2 1292 133 126 LYS HD2 H 1.598 0.05 1 1293 133 126 LYS HD3 H 1.598 0.05 1 1294 133 126 LYS HE2 H 2.959 0.05 1 1295 133 126 LYS HE3 H 2.959 0.05 1 1296 133 126 LYS C C 179.1 0.1 1 1297 133 126 LYS CA C 59.88 0.1 1 1298 133 126 LYS CB C 32.29 0.1 1 1299 133 126 LYS CG C 24.75 0.1 1 1300 133 126 LYS CD C 29.05 0.1 1 1301 133 126 LYS CE C 41.72 0.1 1 1302 133 126 LYS N N 116.0 0.1 1 1303 134 127 MET H H 7.799 0.05 1 1304 134 127 MET HA H 4.192 0.05 1 1305 134 127 MET HB2 H 2.207 0.05 2 1306 134 127 MET HB3 H 2.296 0.05 2 1307 134 127 MET HG2 H 2.626 0.05 2 1308 134 127 MET HG3 H 2.740 0.05 2 1309 134 127 MET HE H 2.103 0.05 1 1310 134 127 MET C C 179.7 0.1 1 1311 134 127 MET CA C 58.43 0.1 1 1312 134 127 MET CB C 32.54 0.1 1 1313 134 127 MET CG C 31.90 0.1 1 1314 134 127 MET CE C 16.94 0.1 1 1315 134 127 MET N N 118.3 0.1 1 1316 135 128 LYS H H 8.261 0.05 1 1317 135 128 LYS HA H 3.837 0.05 1 1318 135 128 LYS HB2 H 0.954 0.05 2 1319 135 128 LYS HB3 H 1.449 0.05 2 1320 135 128 LYS HG2 H 1.590 0.05 1 1321 135 128 LYS HG3 H 1.590 0.05 1 1322 135 128 LYS HD2 H 1.514 0.05 2 1323 135 128 LYS HD3 H 1.633 0.05 2 1324 135 128 LYS HE2 H 2.914 0.05 2 1325 135 128 LYS HE3 H 2.987 0.05 2 1326 135 128 LYS C C 179.5 0.1 1 1327 135 128 LYS CA C 57.68 0.1 1 1328 135 128 LYS CB C 31.18 0.1 1 1329 135 128 LYS CG C 24.74 0.1 1 1330 135 128 LYS CD C 27.50 0.1 1 1331 135 128 LYS CE C 42.27 0.1 1 1332 135 128 LYS N N 119.7 0.1 1 1333 136 129 TYR H H 8.127 0.05 1 1334 136 129 TYR HA H 3.683 0.05 1 1335 136 129 TYR HB2 H 2.944 0.05 2 1336 136 129 TYR HB3 H 3.144 0.05 2 1337 136 129 TYR HD1 H 6.962 0.05 1 1338 136 129 TYR HD2 H 6.962 0.05 1 1339 136 129 TYR HE1 H 6.780 0.05 1 1340 136 129 TYR HE2 H 6.780 0.05 1 1341 136 129 TYR C C 177.3 0.1 1 1342 136 129 TYR CA C 61.28 0.1 1 1343 136 129 TYR CB C 38.56 0.1 1 1344 136 129 TYR CD1 C 132.3 0.1 1 1345 136 129 TYR CD2 C 132.3 0.1 1 1346 136 129 TYR CE1 C 117.7 0.1 1 1347 136 129 TYR CE2 C 117.7 0.1 1 1348 136 129 TYR N N 119.7 0.1 1 1349 137 130 GLN H H 8.051 0.05 1 1350 137 130 GLN HA H 3.688 0.05 1 1351 137 130 GLN HB2 H 2.070 0.05 2 1352 137 130 GLN HB3 H 2.217 0.05 2 1353 137 130 GLN HG2 H 2.434 0.05 2 1354 137 130 GLN HG3 H 2.631 0.05 2 1355 137 130 GLN HE21 H 6.922 0.05 2 1356 137 130 GLN HE22 H 7.480 0.05 2 1357 137 130 GLN C C 179.5 0.1 1 1358 137 130 GLN CA C 58.80 0.1 1 1359 137 130 GLN CB C 28.13 0.1 1 1360 137 130 GLN CG C 34.13 0.1 1 1361 137 130 GLN N N 118.0 0.1 1 1362 137 130 GLN NE2 N 111.2 0.1 1 1363 138 131 GLU H H 8.132 0.05 1 1364 138 131 GLU HA H 3.880 0.05 1 1365 138 131 GLU HB2 H 1.966 0.05 2 1366 138 131 GLU HB3 H 2.038 0.05 2 1367 138 131 GLU HG2 H 2.121 0.05 2 1368 138 131 GLU HG3 H 2.303 0.05 2 1369 138 131 GLU C C 178.8 0.1 1 1370 138 131 GLU CA C 58.88 0.1 1 1371 138 131 GLU CB C 29.80 0.1 1 1372 138 131 GLU CG C 35.84 0.1 1 1373 138 131 GLU N N 120.4 0.1 1 1374 139 132 CYS H H 8.245 0.05 1 1375 139 132 CYS HA H 3.914 0.05 1 1376 139 132 CYS HB2 H 2.825 0.05 2 1377 139 132 CYS HB3 H 3.044 0.05 2 1378 139 132 CYS C C 176.6 0.1 1 1379 139 132 CYS CA C 63.10 0.1 1 1380 139 132 CYS CB C 27.03 0.1 1 1381 139 132 CYS N N 119.2 0.1 1 1382 140 133 ASN H H 8.495 0.05 1 1383 140 133 ASN HA H 4.167 0.05 1 1384 140 133 ASN HB2 H 2.159 0.05 2 1385 140 133 ASN HB3 H 2.436 0.05 2 1386 140 133 ASN HD21 H 6.335 0.05 2 1387 140 133 ASN HD22 H 7.022 0.05 2 1388 140 133 ASN C C 176.6 0.1 1 1389 140 133 ASN CA C 56.12 0.1 1 1390 140 133 ASN CB C 38.51 0.1 1 1391 140 133 ASN N N 117.7 0.1 1 1392 140 133 ASN ND2 N 111.1 0.1 1 1393 141 134 LYS H H 7.509 0.05 1 1394 141 134 LYS HA H 3.833 0.05 1 1395 141 134 LYS HB2 H 1.824 0.05 1 1396 141 134 LYS HB3 H 1.824 0.05 1 1397 141 134 LYS HG2 H 1.268 0.05 2 1398 141 134 LYS HG3 H 1.488 0.05 2 1399 141 134 LYS HD2 H 1.605 0.05 1 1400 141 134 LYS HD3 H 1.605 0.05 1 1401 141 134 LYS HE2 H 2.867 0.05 1 1402 141 134 LYS HE3 H 2.867 0.05 1 1403 141 134 LYS C C 179.1 0.1 1 1404 141 134 LYS CA C 59.27 0.1 1 1405 141 134 LYS CB C 32.30 0.1 1 1406 141 134 LYS CG C 25.03 0.1 1 1407 141 134 LYS CD C 29.26 0.1 1 1408 141 134 LYS CE C 41.79 0.1 1 1409 141 134 LYS N N 117.3 0.1 1 1410 142 135 ILE H H 7.359 0.05 1 1411 142 135 ILE HA H 3.557 0.05 1 1412 142 135 ILE HB H 1.554 0.05 1 1413 142 135 ILE HG12 H 0.798 0.05 2 1414 142 135 ILE HG13 H 1.462 0.05 2 1415 142 135 ILE HG2 H 0.029 0.05 1 1416 142 135 ILE HD1 H 0.462 0.05 1 1417 142 135 ILE C C 178.9 0.1 1 1418 142 135 ILE CA C 64.23 0.1 1 1419 142 135 ILE CB C 38.40 0.1 1 1420 142 135 ILE CG1 C 28.89 0.1 1 1421 142 135 ILE CG2 C 16.38 0.1 1 1422 142 135 ILE CD1 C 13.56 0.1 1 1423 142 135 ILE N N 119.3 0.1 1 1424 143 136 VAL H H 8.074 0.05 1 1425 143 136 VAL HA H 3.601 0.05 1 1426 143 136 VAL HB H 2.104 0.05 1 1427 143 136 VAL HG1 H 0.904 0.05 2 1428 143 136 VAL HG2 H 1.014 0.05 2 1429 143 136 VAL C C 178.3 0.1 1 1430 143 136 VAL CA C 65.51 0.1 1 1431 143 136 VAL CB C 31.94 0.1 1 1432 143 136 VAL CG1 C 21.51 0.1 2 1433 143 136 VAL CG2 C 23.97 0.1 2 1434 143 136 VAL N N 119.2 0.1 1 1435 144 137 LYS H H 7.873 0.05 1 1436 144 137 LYS HA H 4.100 0.05 1 1437 144 137 LYS HB2 H 1.807 0.05 1 1438 144 137 LYS HB3 H 1.807 0.05 1 1439 144 137 LYS HG2 H 1.388 0.05 2 1440 144 137 LYS HG3 H 1.505 0.05 2 1441 144 137 LYS HD2 H 1.590 0.05 1 1442 144 137 LYS HD3 H 1.590 0.05 1 1443 144 137 LYS C C 177.9 0.1 1 1444 144 137 LYS CA C 57.32 0.1 1 1445 144 137 LYS CB C 32.23 0.1 1 1446 144 137 LYS CG C 25.09 0.1 1 1447 144 137 LYS CD C 28.82 0.1 1 1448 144 137 LYS N N 118.2 0.1 1 1449 145 138 GLN H H 7.695 0.05 1 1450 145 138 GLN HA H 4.170 0.05 1 1451 145 138 GLN HB2 H 2.097 0.05 2 1452 145 138 GLN HB3 H 2.097 0.05 2 1453 145 138 GLN HG2 H 2.358 0.05 2 1454 145 138 GLN HG3 H 2.417 0.05 2 1455 145 138 GLN HE21 H 6.796 0.05 2 1456 145 138 GLN HE22 H 7.440 0.05 2 1457 145 138 GLN C C 176.8 0.1 1 1458 145 138 GLN CA C 56.61 0.1 1 1459 145 138 GLN CB C 29.03 0.1 1 1460 145 138 GLN CG C 33.94 0.1 1 1461 145 138 GLN N N 118.5 0.1 1 1462 145 138 GLN NE2 N 111.6 0.1 1 1463 146 139 LYS H H 7.991 0.05 1 1464 146 139 LYS HA H 4.334 0.05 1 1465 146 139 LYS HB2 H 1.741 0.05 2 1466 146 139 LYS HB3 H 1.899 0.05 2 1467 146 139 LYS HG2 H 1.427 0.05 1 1468 146 139 LYS HG3 H 1.427 0.05 1 1469 146 139 LYS HD2 H 1.646 0.05 1 1470 146 139 LYS HD3 H 1.646 0.05 1 1471 146 139 LYS C C 175.7 0.1 1 1472 146 139 LYS CA C 55.82 0.1 1 1473 146 139 LYS CB C 32.98 0.1 1 1474 146 139 LYS CG C 24.65 0.1 1 1475 146 139 LYS CD C 28.81 0.1 1 1476 146 139 LYS N N 120.9 0.1 1 1477 147 140 ALA H H 7.850 0.05 1 1478 147 140 ALA HA H 4.108 0.05 1 1479 147 140 ALA HB H 1.343 0.05 1 1480 147 140 ALA CA C 53.71 0.1 1 1481 147 140 ALA CB C 20.03 0.1 1 1482 147 140 ALA N N 130.8 0.1 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15NHSQC 1H13CHSQC HNCA CBCACONH HNHB '1H15NTOWNY HSQC' '1H15NNOESY HSQC' HNCO '1H13CNOESY HSQC' HCCH-TOCSY-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Hsp90 Pentapeptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 MET HA H 4.40628 0.05 1 2 1 2 MET HB2 H 1.941916 0.05 2 3 1 2 MET HB3 H 2.030119 0.05 2 4 1 2 MET HG2 H 2.522662 0.05 2 5 1 2 MET HG3 H 2.564607 0.05 2 6 2 3 GLU HA H 4.319869 0.05 1 7 2 3 GLU HB2 H 1.904563 0.05 2 8 2 3 GLU HG2 H 2.220999 0.05 2 9 2 3 GLU HG3 H 2.267381 0.05 2 10 3 4 GLU HA H 3.594263 0.05 1 11 3 4 GLU HB2 H 1.90152 0.05 2 12 3 4 GLU HG2 H 2.215099 0.05 2 13 3 4 GLU HG3 H 2.257411 0.05 2 14 4 5 VAL HA H 3.843152 0.05 1 15 4 5 VAL HB H 1.88736 0.05 1 16 4 5 VAL HG1 H 0.056 0.05 2 17 4 5 VAL HG2 H 0.6655962 0.05 2 18 5 6 ASP HA H 4.742844 0.05 1 19 5 6 ASP HB2 H 2.648198 0.05 2 20 5 6 ASP HB3 H 2.525386 0.05 2 stop_ save_