data_25514 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the phosphorylated J-domain of Human Cysteine String Protein (CSP) ; _BMRB_accession_number 25514 _BMRB_flat_file_name bmr25514.str _Entry_type original _Submission_date 2015-03-04 _Accession_date 2015-03-04 _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 Patel Pryank . . 2 Lian Lu-Yun . . 3 Morgan Alan . . 4 Burgoyne Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 400 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 update BMRB 'update entry citation' 2016-07-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25515 . stop_ _Original_release_date 2016-07-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Phosphorylation of Cysteine String Protein Triggers a Major Conformational Switch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27452402 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel Pryank . . 2 Prescott Gerald R. . 3 Burgoyne Robert D. . 4 Lian Lu-Yun . . 5 Morgan Alan . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1380 _Page_last 1386 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phosphorylated J-domain of Human Cysteine String Protein (CSP)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Phosphorylated_DnaJ_domain_of_cysteine-string_protein $Phosphorylated_DnaJ_domain_of_cysteine-string_protein 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_Phosphorylated_DnaJ_domain_of_cysteine-string_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Phosphorylated_DnaJ_domain_of_cysteine-string_protein _Molecular_mass 11984.308 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MRSPGMADQRQRSLXTSGES LYHVLGLDKNATSDDIKKSY RKLALKYHPDKNPDNPEAAD KFKEINNAHAILTDATKRNI YDKYGSLGLYVAEQFGEENV NTYFV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 MET 2 -3 ARG 3 -2 SER 4 -1 PRO 5 0 GLY 6 1 MET 7 2 ALA 8 3 ASP 9 4 GLN 10 5 ARG 11 6 GLN 12 7 ARG 13 8 SER 14 9 LEU 15 10 SEP 16 11 THR 17 12 SER 18 13 GLY 19 14 GLU 20 15 SER 21 16 LEU 22 17 TYR 23 18 HIS 24 19 VAL 25 20 LEU 26 21 GLY 27 22 LEU 28 23 ASP 29 24 LYS 30 25 ASN 31 26 ALA 32 27 THR 33 28 SER 34 29 ASP 35 30 ASP 36 31 ILE 37 32 LYS 38 33 LYS 39 34 SER 40 35 TYR 41 36 ARG 42 37 LYS 43 38 LEU 44 39 ALA 45 40 LEU 46 41 LYS 47 42 TYR 48 43 HIS 49 44 PRO 50 45 ASP 51 46 LYS 52 47 ASN 53 48 PRO 54 49 ASP 55 50 ASN 56 51 PRO 57 52 GLU 58 53 ALA 59 54 ALA 60 55 ASP 61 56 LYS 62 57 PHE 63 58 LYS 64 59 GLU 65 60 ILE 66 61 ASN 67 62 ASN 68 63 ALA 69 64 HIS 70 65 ALA 71 66 ILE 72 67 LEU 73 68 THR 74 69 ASP 75 70 ALA 76 71 THR 77 72 LYS 78 73 ARG 79 74 ASN 80 75 ILE 81 76 TYR 82 77 ASP 83 78 LYS 84 79 TYR 85 80 GLY 86 81 SER 87 82 LEU 88 83 GLY 89 84 LEU 90 85 TYR 91 86 VAL 92 87 ALA 93 88 GLU 94 89 GLN 95 90 PHE 96 91 GLY 97 92 GLU 98 93 GLU 99 94 ASN 100 95 VAL 101 96 ASN 102 97 THR 103 98 TYR 104 99 PHE 105 100 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Phosphorylated_DnaJ_domain_of_cysteine-string_protein Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Phosphorylated_DnaJ_domain_of_cysteine-string_protein 'recombinant technology' . Escherichia coli . 'pE-Sumo Pro Kan' 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 $Phosphorylated_DnaJ_domain_of_cysteine-string_protein 0.5 mM '[U-13C; U-15N]' MES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' MgCl2 10 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' PKA 0.73 nM 'natural abundance' ATP 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY 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' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HBHANH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Phosphorylated_DnaJ_domain_of_cysteine-string_protein _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 6 MET HA H 4.030 0.001 . 2 1 6 MET HB2 H 2.078 0.027 . 3 1 6 MET HB3 H 2.078 0.027 . 4 1 6 MET HG2 H 2.550 0.003 . 5 1 6 MET HG3 H 2.550 0.003 . 6 1 6 MET C C 172.238 0.000 . 7 1 6 MET CA C 55.003 0.010 . 8 1 6 MET CB C 32.969 0.003 . 9 1 6 MET CG C 30.884 0.001 . 10 2 7 ALA H H 8.666 0.002 . 11 2 7 ALA HA H 4.299 0.001 . 12 2 7 ALA HB H 1.314 0.001 . 13 2 7 ALA C C 176.894 0.001 . 14 2 7 ALA CA C 52.535 0.008 . 15 2 7 ALA CB C 19.138 0.013 . 16 2 7 ALA N N 126.897 0.017 . 17 3 8 ASP H H 8.330 0.006 . 18 3 8 ASP HA H 4.468 0.004 . 19 3 8 ASP HB2 H 2.620 0.014 . 20 3 8 ASP HB3 H 2.590 0.001 . 21 3 8 ASP C C 176.349 0.002 . 22 3 8 ASP CA C 54.251 0.006 . 23 3 8 ASP CB C 41.147 0.028 . 24 3 8 ASP N N 120.071 0.014 . 25 4 9 GLN H H 8.341 0.009 . 26 4 9 GLN HA H 4.230 0.009 . 27 4 9 GLN HB2 H 2.057 0.015 . 28 4 9 GLN HB3 H 1.903 0.022 . 29 4 9 GLN HG2 H 2.276 0.026 . 30 4 9 GLN HG3 H 2.276 0.026 . 31 4 9 GLN HE21 H 7.466 0.020 . 32 4 9 GLN HE22 H 6.831 0.048 . 33 4 9 GLN C C 176.109 0.003 . 34 4 9 GLN CA C 56.053 0.035 . 35 4 9 GLN CB C 29.217 0.025 . 36 4 9 GLN CG C 33.769 0.010 . 37 4 9 GLN N N 120.940 0.017 . 38 4 9 GLN NE2 N 112.588 0.004 . 39 5 10 ARG H H 8.298 0.014 . 40 5 10 ARG HA H 4.199 0.016 . 41 5 10 ARG HB2 H 1.754 0.001 . 42 5 10 ARG HB3 H 1.729 0.010 . 43 5 10 ARG HG2 H 1.538 0.005 . 44 5 10 ARG HG3 H 1.538 0.005 . 45 5 10 ARG HD2 H 3.088 0.005 . 46 5 10 ARG HD3 H 3.088 0.005 . 47 5 10 ARG C C 176.414 0.001 . 48 5 10 ARG CA C 56.460 0.010 . 49 5 10 ARG CB C 30.536 0.028 . 50 5 10 ARG CG C 26.893 0.046 . 51 5 10 ARG CD C 43.232 0.057 . 52 5 10 ARG N N 121.419 0.010 . 53 6 11 GLN H H 8.288 0.013 . 54 6 11 GLN HA H 4.142 0.015 . 55 6 11 GLN HB2 H 1.947 0.048 . 56 6 11 GLN HB3 H 1.905 0.032 . 57 6 11 GLN HG2 H 2.218 0.003 . 58 6 11 GLN HG3 H 2.218 0.003 . 59 6 11 GLN HE21 H 7.445 0.029 . 60 6 11 GLN HE22 H 6.709 0.049 . 61 6 11 GLN C C 175.835 0.005 . 62 6 11 GLN CA C 56.027 0.025 . 63 6 11 GLN CB C 28.991 0.014 . 64 6 11 GLN CG C 33.695 0.013 . 65 6 11 GLN N N 120.823 0.018 . 66 6 11 GLN NE2 N 112.185 0.001 . 67 7 12 ARG H H 8.127 0.004 . 68 7 12 ARG HA H 4.239 0.006 . 69 7 12 ARG HB2 H 1.760 0.020 . 70 7 12 ARG HB3 H 1.724 0.021 . 71 7 12 ARG HG2 H 1.537 0.006 . 72 7 12 ARG HG3 H 1.537 0.006 . 73 7 12 ARG HD2 H 3.087 0.007 . 74 7 12 ARG HD3 H 3.087 0.007 . 75 7 12 ARG C C 176.109 0.002 . 76 7 12 ARG CA C 56.075 0.027 . 77 7 12 ARG CB C 30.913 0.032 . 78 7 12 ARG CG C 26.894 0.048 . 79 7 12 ARG CD C 43.227 0.057 . 80 7 12 ARG N N 121.497 0.004 . 81 8 13 SER H H 8.701 0.005 . 82 8 13 SER HA H 4.457 0.008 . 83 8 13 SER HB2 H 4.038 0.000 . 84 8 13 SER HB3 H 3.986 0.023 . 85 8 13 SER C C 173.743 0.004 . 86 8 13 SER CA C 57.277 0.026 . 87 8 13 SER CB C 65.869 0.030 . 88 8 13 SER N N 117.424 0.011 . 89 9 14 LEU H H 7.987 0.005 . 90 9 14 LEU HA H 4.513 0.011 . 91 9 14 LEU HB2 H 1.594 0.020 . 92 9 14 LEU HB3 H 1.104 0.003 . 93 9 14 LEU HG H 1.505 0.024 . 94 9 14 LEU HD1 H 0.587 0.004 . 95 9 14 LEU HD2 H 0.748 0.009 . 96 9 14 LEU C C 176.548 0.001 . 97 9 14 LEU CA C 54.082 0.015 . 98 9 14 LEU CB C 43.349 0.019 . 99 9 14 LEU CG C 26.496 0.040 . 100 9 14 LEU CD1 C 26.434 0.012 . 101 9 14 LEU CD2 C 23.315 0.061 . 102 9 14 LEU N N 123.420 0.004 . 103 11 16 THR H H 8.482 0.017 . 104 11 16 THR HA H 4.892 0.004 . 105 11 16 THR HB H 4.574 0.016 . 106 11 16 THR HG2 H 1.262 0.010 . 107 11 16 THR C C 174.925 0.006 . 108 11 16 THR CA C 60.513 0.059 . 109 11 16 THR CB C 69.671 0.033 . 110 11 16 THR CG2 C 22.477 0.012 . 111 11 16 THR N N 106.395 0.021 . 112 12 17 SER H H 8.114 0.003 . 113 12 17 SER HA H 4.415 0.005 . 114 12 17 SER HB2 H 3.906 0.012 . 115 12 17 SER HB3 H 3.872 0.009 . 116 12 17 SER C C 175.451 0.002 . 117 12 17 SER CA C 58.897 0.025 . 118 12 17 SER CB C 65.004 0.014 . 119 12 17 SER N N 118.043 0.006 . 120 13 18 GLY H H 11.145 0.012 . 121 13 18 GLY HA2 H 3.266 0.010 . 122 13 18 GLY HA3 H 2.728 0.008 . 123 13 18 GLY C C 173.208 0.000 . 124 13 18 GLY CA C 47.220 0.036 . 125 13 18 GLY N N 119.209 0.011 . 126 14 19 GLU H H 8.819 0.004 . 127 14 19 GLU HA H 4.706 0.016 . 128 14 19 GLU HB2 H 1.720 0.031 . 129 14 19 GLU HB3 H 1.683 0.014 . 130 14 19 GLU HG2 H 2.149 0.018 . 131 14 19 GLU HG3 H 2.015 0.011 . 132 14 19 GLU C C 179.762 0.001 . 133 14 19 GLU CA C 56.887 0.000 . 134 14 19 GLU CB C 33.808 0.022 . 135 14 19 GLU CG C 36.640 0.034 . 136 14 19 GLU N N 114.736 0.007 . 137 15 20 SER H H 9.877 0.004 . 138 15 20 SER HA H 3.996 0.013 . 139 15 20 SER HB2 H 4.195 0.003 . 140 15 20 SER HB3 H 3.855 0.003 . 141 15 20 SER C C 177.835 0.000 . 142 15 20 SER CA C 64.134 0.032 . 143 15 20 SER CB C 61.933 0.032 . 144 15 20 SER N N 121.815 0.010 . 145 16 21 LEU H H 9.039 0.007 . 146 16 21 LEU HA H 3.918 0.008 . 147 16 21 LEU HB2 H 1.034 0.003 . 148 16 21 LEU HB3 H 0.681 0.025 . 149 16 21 LEU HG H 1.377 0.036 . 150 16 21 LEU HD1 H 0.477 0.012 . 151 16 21 LEU HD2 H -0.165 0.010 . 152 16 21 LEU C C 178.520 0.006 . 153 16 21 LEU CA C 57.487 0.030 . 154 16 21 LEU CB C 41.022 0.030 . 155 16 21 LEU CG C 26.493 0.033 . 156 16 21 LEU CD1 C 21.706 0.019 . 157 16 21 LEU CD2 C 25.607 0.017 . 158 16 21 LEU N N 122.781 0.014 . 159 17 22 TYR H H 6.659 0.022 . 160 17 22 TYR HA H 3.692 0.012 . 161 17 22 TYR HB2 H 2.652 0.017 . 162 17 22 TYR HB3 H 2.647 0.019 . 163 17 22 TYR C C 179.459 0.001 . 164 17 22 TYR CA C 62.280 0.008 . 165 17 22 TYR CB C 37.124 0.020 . 166 17 22 TYR N N 113.879 0.007 . 167 18 23 HIS H H 7.925 0.009 . 168 18 23 HIS HA H 4.602 0.014 . 169 18 23 HIS HB2 H 3.338 0.008 . 170 18 23 HIS HB3 H 3.338 0.008 . 171 18 23 HIS HD2 H 7.427 0.003 . 172 18 23 HIS CA C 58.136 0.012 . 173 18 23 HIS CB C 28.081 0.016 . 174 18 23 HIS CD2 C 119.781 0.000 . 175 18 23 HIS N N 117.389 0.010 . 176 19 24 VAL H H 7.872 0.009 . 177 19 24 VAL HA H 3.707 0.005 . 178 19 24 VAL HB H 2.202 0.007 . 179 19 24 VAL HG1 H 0.829 0.014 . 180 19 24 VAL HG2 H 1.041 0.003 . 181 19 24 VAL C C 176.333 0.002 . 182 19 24 VAL CA C 65.840 0.028 . 183 19 24 VAL CB C 31.422 0.028 . 184 19 24 VAL CG1 C 22.054 0.028 . 185 19 24 VAL CG2 C 22.798 0.021 . 186 19 24 VAL N N 121.341 0.010 . 187 20 25 LEU H H 6.604 0.024 . 188 20 25 LEU HA H 4.329 0.005 . 189 20 25 LEU HB2 H 1.702 0.027 . 190 20 25 LEU HB3 H 1.703 0.027 . 191 20 25 LEU HG H 1.683 0.020 . 192 20 25 LEU HD1 H 0.911 0.021 . 193 20 25 LEU HD2 H 0.799 0.022 . 194 20 25 LEU C C 176.081 0.010 . 195 20 25 LEU CA C 53.508 0.014 . 196 20 25 LEU CB C 42.723 0.047 . 197 20 25 LEU CG C 26.575 0.015 . 198 20 25 LEU CD1 C 22.959 0.026 . 199 20 25 LEU CD2 C 27.428 0.023 . 200 20 25 LEU N N 114.766 0.010 . 201 21 26 GLY H H 7.941 0.019 . 202 21 26 GLY HA2 H 3.898 0.031 . 203 21 26 GLY HA3 H 3.835 0.010 . 204 21 26 GLY C C 174.358 0.015 . 205 21 26 GLY CA C 46.360 0.022 . 206 21 26 GLY N N 109.076 0.007 . 207 22 27 LEU H H 7.821 0.009 . 208 22 27 LEU HA H 4.743 0.022 . 209 22 27 LEU HB2 H 1.873 0.015 . 210 22 27 LEU HB3 H 1.636 0.033 . 211 22 27 LEU HG H 1.575 0.020 . 212 22 27 LEU HD1 H 0.897 0.010 . 213 22 27 LEU HD2 H 0.861 0.017 . 214 22 27 LEU C C 174.915 0.001 . 215 22 27 LEU CA C 52.887 0.000 . 216 22 27 LEU CB C 46.070 0.029 . 217 22 27 LEU CG C 25.819 0.037 . 218 22 27 LEU CD1 C 22.562 0.064 . 219 22 27 LEU CD2 C 27.521 0.022 . 220 22 27 LEU N N 119.508 0.006 . 221 23 28 ASP H H 8.015 0.004 . 222 23 28 ASP HA H 4.662 0.016 . 223 23 28 ASP HB2 H 2.708 0.023 . 224 23 28 ASP HB3 H 2.599 0.018 . 225 23 28 ASP C C 175.124 0.000 . 226 23 28 ASP CA C 52.211 0.038 . 227 23 28 ASP CB C 43.333 0.033 . 228 23 28 ASP N N 118.798 0.005 . 229 24 29 LYS H H 7.852 0.006 . 230 24 29 LYS HA H 2.198 0.004 . 231 24 29 LYS HB2 H 1.403 0.011 . 232 24 29 LYS HB3 H 1.403 0.011 . 233 24 29 LYS HG2 H 1.207 0.002 . 234 24 29 LYS HG3 H 1.207 0.002 . 235 24 29 LYS HD2 H 1.507 0.004 . 236 24 29 LYS HD3 H 1.507 0.004 . 237 24 29 LYS HE2 H 3.083 0.012 . 238 24 29 LYS HE3 H 2.910 0.008 . 239 24 29 LYS C C 175.965 0.004 . 240 24 29 LYS CA C 57.408 0.009 . 241 24 29 LYS CB C 32.423 0.022 . 242 24 29 LYS CG C 24.360 0.014 . 243 24 29 LYS CD C 29.719 0.014 . 244 24 29 LYS CE C 42.081 0.015 . 245 24 29 LYS N N 116.031 0.010 . 246 25 30 ASN H H 7.591 0.011 . 247 25 30 ASN HA H 4.447 0.016 . 248 25 30 ASN HB2 H 2.708 0.039 . 249 25 30 ASN HB3 H 2.713 0.034 . 250 25 30 ASN HD21 H 7.468 0.019 . 251 25 30 ASN HD22 H 6.850 0.046 . 252 25 30 ASN C C 175.173 0.002 . 253 25 30 ASN CA C 52.944 0.013 . 254 25 30 ASN CB C 37.763 0.015 . 255 25 30 ASN N N 114.282 0.004 . 256 25 30 ASN ND2 N 113.225 0.006 . 257 26 31 ALA H H 7.565 0.011 . 258 26 31 ALA HA H 4.359 0.010 . 259 26 31 ALA HB H 1.711 0.009 . 260 26 31 ALA C C 177.963 0.001 . 261 26 31 ALA CA C 52.934 0.031 . 262 26 31 ALA CB C 20.958 0.022 . 263 26 31 ALA N N 122.946 0.006 . 264 27 32 THR H H 9.054 0.008 . 265 27 32 THR HA H 4.588 0.002 . 266 27 32 THR HB H 4.741 0.016 . 267 27 32 THR HG2 H 1.374 0.003 . 268 27 32 THR C C 176.027 0.004 . 269 27 32 THR CA C 60.422 0.023 . 270 27 32 THR CB C 71.773 0.044 . 271 27 32 THR CG2 C 21.815 0.009 . 272 27 32 THR N N 112.986 0.012 . 273 28 33 SER H H 9.070 0.008 . 274 28 33 SER HA H 3.914 0.007 . 275 28 33 SER HB2 H 4.057 0.002 . 276 28 33 SER HB3 H 4.057 0.002 . 277 28 33 SER C C 176.652 0.002 . 278 28 33 SER CA C 62.453 0.020 . 279 28 33 SER CB C 62.412 0.046 . 280 28 33 SER N N 115.865 0.018 . 281 29 34 ASP H H 8.135 0.006 . 282 29 34 ASP HA H 4.409 0.010 . 283 29 34 ASP HB2 H 2.552 0.004 . 284 29 34 ASP HB3 H 2.569 0.027 . 285 29 34 ASP C C 178.081 0.002 . 286 29 34 ASP CA C 57.769 0.016 . 287 29 34 ASP CB C 40.973 0.048 . 288 29 34 ASP N N 120.040 0.010 . 289 30 35 ASP H H 7.831 0.004 . 290 30 35 ASP HA H 4.361 0.013 . 291 30 35 ASP HB2 H 3.166 0.003 . 292 30 35 ASP HB3 H 3.166 0.003 . 293 30 35 ASP C C 179.367 0.001 . 294 30 35 ASP CA C 57.678 0.028 . 295 30 35 ASP CB C 40.986 0.018 . 296 30 35 ASP N N 120.930 0.008 . 297 31 36 ILE H H 8.155 0.007 . 298 31 36 ILE HA H 3.505 0.016 . 299 31 36 ILE HB H 1.900 0.027 . 300 31 36 ILE HG2 H 0.698 0.012 . 301 31 36 ILE HD1 H 0.717 0.011 . 302 31 36 ILE C C 177.197 0.004 . 303 31 36 ILE CA C 65.566 0.012 . 304 31 36 ILE CB C 38.370 0.023 . 305 31 36 ILE CG2 C 17.652 0.018 . 306 31 36 ILE CD1 C 14.482 0.017 . 307 31 36 ILE N N 121.829 0.007 . 308 32 37 LYS H H 8.134 0.010 . 309 32 37 LYS HA H 4.061 0.003 . 310 32 37 LYS HB2 H 1.976 0.024 . 311 32 37 LYS HB3 H 1.978 0.024 . 312 32 37 LYS HG2 H 1.695 0.012 . 313 32 37 LYS HG3 H 1.695 0.012 . 314 32 37 LYS HD2 H 1.740 0.018 . 315 32 37 LYS HD3 H 1.743 0.015 . 316 32 37 LYS HE2 H 2.909 0.015 . 317 32 37 LYS HE3 H 2.907 0.015 . 318 32 37 LYS C C 178.954 0.005 . 319 32 37 LYS CA C 60.749 0.015 . 320 32 37 LYS CB C 32.657 0.017 . 321 32 37 LYS CG C 25.881 0.029 . 322 32 37 LYS CD C 29.708 0.031 . 323 32 37 LYS CE C 41.983 0.000 . 324 32 37 LYS N N 119.499 0.016 . 325 33 38 LYS H H 8.327 0.007 . 326 33 38 LYS HA H 3.958 0.004 . 327 33 38 LYS HB2 H 1.889 0.014 . 328 33 38 LYS HB3 H 1.890 0.015 . 329 33 38 LYS HG2 H 1.608 0.030 . 330 33 38 LYS HG3 H 1.404 0.005 . 331 33 38 LYS HD2 H 1.663 0.022 . 332 33 38 LYS HD3 H 1.667 0.007 . 333 33 38 LYS HE2 H 2.923 0.004 . 334 33 38 LYS HE3 H 2.923 0.004 . 335 33 38 LYS C C 179.631 0.002 . 336 33 38 LYS CA C 60.008 0.034 . 337 33 38 LYS CB C 32.760 0.026 . 338 33 38 LYS CG C 25.716 0.041 . 339 33 38 LYS CD C 29.432 0.032 . 340 33 38 LYS CE C 42.041 0.003 . 341 33 38 LYS N N 118.935 0.009 . 342 34 39 SER H H 8.188 0.009 . 343 34 39 SER HA H 4.251 0.009 . 344 34 39 SER HB2 H 4.104 0.019 . 345 34 39 SER HB3 H 4.078 0.009 . 346 34 39 SER C C 176.422 0.000 . 347 34 39 SER CA C 61.804 0.045 . 348 34 39 SER CB C 63.023 0.023 . 349 34 39 SER N N 115.063 0.004 . 350 35 40 TYR H H 8.477 0.006 . 351 35 40 TYR HA H 3.881 0.013 . 352 35 40 TYR HB2 H 2.812 0.021 . 353 35 40 TYR HB3 H 2.821 0.030 . 354 35 40 TYR C C 175.618 0.005 . 355 35 40 TYR CA C 61.769 0.041 . 356 35 40 TYR CB C 38.836 0.058 . 357 35 40 TYR N N 119.277 0.005 . 358 36 41 ARG H H 7.958 0.003 . 359 36 41 ARG HA H 3.441 0.012 . 360 36 41 ARG HB2 H 1.851 0.014 . 361 36 41 ARG HB3 H 1.785 0.023 . 362 36 41 ARG HG2 H 1.836 0.011 . 363 36 41 ARG HG3 H 1.569 0.014 . 364 36 41 ARG HD2 H 3.132 0.022 . 365 36 41 ARG HD3 H 3.132 0.022 . 366 36 41 ARG C C 178.782 0.003 . 367 36 41 ARG CA C 59.563 0.015 . 368 36 41 ARG CB C 29.868 0.016 . 369 36 41 ARG CG C 27.680 0.037 . 370 36 41 ARG CD C 43.558 0.020 . 371 36 41 ARG N N 116.689 0.003 . 372 37 42 LYS H H 7.326 0.005 . 373 37 42 LYS HA H 3.960 0.025 . 374 37 42 LYS HB2 H 1.884 0.016 . 375 37 42 LYS HB3 H 1.884 0.016 . 376 37 42 LYS HG2 H 1.539 0.013 . 377 37 42 LYS HG3 H 1.318 0.012 . 378 37 42 LYS HE2 H 2.915 0.006 . 379 37 42 LYS HE3 H 2.915 0.006 . 380 37 42 LYS C C 179.533 0.001 . 381 37 42 LYS CA C 59.394 0.028 . 382 37 42 LYS CB C 32.756 0.026 . 383 37 42 LYS CG C 25.049 0.016 . 384 37 42 LYS CE C 42.042 0.000 . 385 37 42 LYS N N 116.988 0.007 . 386 38 43 LEU H H 8.283 0.013 . 387 38 43 LEU HA H 4.018 0.017 . 388 38 43 LEU HB2 H 1.831 0.019 . 389 38 43 LEU HB3 H 1.491 0.018 . 390 38 43 LEU HD1 H 0.929 0.013 . 391 38 43 LEU HD2 H 0.911 0.009 . 392 38 43 LEU C C 178.418 0.018 . 393 38 43 LEU CA C 57.415 0.064 . 394 38 43 LEU CB C 42.325 0.075 . 395 38 43 LEU CD1 C 26.564 0.029 . 396 38 43 LEU CD2 C 22.701 0.029 . 397 38 43 LEU N N 120.813 0.015 . 398 39 44 ALA H H 9.004 0.008 . 399 39 44 ALA HA H 3.888 0.014 . 400 39 44 ALA HB H 0.938 0.018 . 401 39 44 ALA C C 179.307 0.003 . 402 39 44 ALA CA C 55.369 0.074 . 403 39 44 ALA CB C 16.964 0.011 . 404 39 44 ALA N N 122.663 0.013 . 405 40 45 LEU H H 6.909 0.007 . 406 40 45 LEU HA H 4.019 0.008 . 407 40 45 LEU HB2 H 1.675 0.016 . 408 40 45 LEU HB3 H 1.488 0.014 . 409 40 45 LEU HG H 1.651 0.007 . 410 40 45 LEU HD1 H 0.784 0.012 . 411 40 45 LEU HD2 H 0.756 0.009 . 412 40 45 LEU C C 178.908 0.004 . 413 40 45 LEU CA C 57.302 0.041 . 414 40 45 LEU CB C 41.988 0.038 . 415 40 45 LEU CG C 26.776 0.011 . 416 40 45 LEU CD1 C 24.636 0.026 . 417 40 45 LEU CD2 C 23.694 0.055 . 418 40 45 LEU N N 114.589 0.006 . 419 41 46 LYS H H 7.172 0.012 . 420 41 46 LYS HA H 3.827 0.010 . 421 41 46 LYS HB2 H 1.509 0.031 . 422 41 46 LYS HB3 H 1.505 0.035 . 423 41 46 LYS HG2 H 0.425 0.001 . 424 41 46 LYS HG3 H 0.425 0.001 . 425 41 46 LYS HD2 H 1.406 0.026 . 426 41 46 LYS HD3 H 1.233 0.004 . 427 41 46 LYS HE2 H 2.767 0.014 . 428 41 46 LYS HE3 H 2.714 0.020 . 429 41 46 LYS C C 178.253 0.002 . 430 41 46 LYS CA C 58.743 0.045 . 431 41 46 LYS CB C 32.937 0.000 . 432 41 46 LYS CG C 24.475 0.010 . 433 41 46 LYS CD C 29.522 0.052 . 434 41 46 LYS CE C 41.971 0.023 . 435 41 46 LYS N N 118.184 0.008 . 436 42 47 TYR H H 7.749 0.004 . 437 42 47 TYR HA H 4.480 0.006 . 438 42 47 TYR HB2 H 3.634 0.007 . 439 42 47 TYR HB3 H 2.446 0.010 . 440 42 47 TYR HD1 H 7.038 0.017 . 441 42 47 TYR HD2 H 7.038 0.017 . 442 42 47 TYR HE1 H 6.731 0.021 . 443 42 47 TYR HE2 H 6.731 0.021 . 444 42 47 TYR C C 173.188 0.001 . 445 42 47 TYR CA C 58.062 0.095 . 446 42 47 TYR CB C 38.451 0.022 . 447 42 47 TYR CD1 C 132.757 0.000 . 448 42 47 TYR CD2 C 132.757 0.000 . 449 42 47 TYR CE1 C 117.802 0.000 . 450 42 47 TYR CE2 C 117.802 0.000 . 451 42 47 TYR N N 113.982 0.005 . 452 43 48 HIS H H 7.181 0.015 . 453 43 48 HIS HA H 3.554 0.019 . 454 43 48 HIS HB2 H 3.418 0.015 . 455 43 48 HIS HB3 H 2.575 0.007 . 456 43 48 HIS HD2 H 7.046 0.032 . 457 43 48 HIS CA C 56.601 0.018 . 458 43 48 HIS CB C 30.944 0.012 . 459 43 48 HIS CD2 C 118.249 0.041 . 460 43 48 HIS N N 120.738 0.006 . 461 44 49 PRO HA H 4.000 0.013 . 462 44 49 PRO HB2 H 2.055 0.010 . 463 44 49 PRO HB3 H 1.770 0.012 . 464 44 49 PRO HG2 H 1.535 0.012 . 465 44 49 PRO HG3 H 1.537 0.009 . 466 44 49 PRO HD2 H 2.253 0.015 . 467 44 49 PRO HD3 H 1.742 0.009 . 468 44 49 PRO C C 178.984 0.000 . 469 44 49 PRO CA C 65.455 0.024 . 470 44 49 PRO CB C 31.558 0.045 . 471 44 49 PRO CG C 27.018 0.040 . 472 44 49 PRO CD C 49.950 0.019 . 473 45 50 ASP H H 10.495 0.006 . 474 45 50 ASP HA H 4.347 0.004 . 475 45 50 ASP HB2 H 2.592 0.012 . 476 45 50 ASP HB3 H 2.603 0.005 . 477 45 50 ASP C C 177.804 0.005 . 478 45 50 ASP CA C 56.514 0.008 . 479 45 50 ASP CB C 40.045 0.001 . 480 45 50 ASP N N 121.038 0.011 . 481 46 51 LYS H H 7.495 0.005 . 482 46 51 LYS HA H 4.339 0.003 . 483 46 51 LYS HB2 H 1.948 0.004 . 484 46 51 LYS HB3 H 1.620 0.015 . 485 46 51 LYS HG2 H 1.394 0.005 . 486 46 51 LYS HG3 H 1.265 0.004 . 487 46 51 LYS HD2 H 1.567 0.017 . 488 46 51 LYS HD3 H 1.570 0.024 . 489 46 51 LYS HE2 H 2.837 0.030 . 490 46 51 LYS HE3 H 2.837 0.030 . 491 46 51 LYS C C 175.542 0.005 . 492 46 51 LYS CA C 54.818 0.028 . 493 46 51 LYS CB C 33.138 0.032 . 494 46 51 LYS CG C 24.571 0.014 . 495 46 51 LYS CD C 28.205 0.043 . 496 46 51 LYS CE C 42.109 0.000 . 497 46 51 LYS N N 116.137 0.014 . 498 47 52 ASN H H 7.472 0.009 . 499 47 52 ASN HA H 5.123 0.006 . 500 47 52 ASN HB2 H 2.547 0.005 . 501 47 52 ASN HB3 H 2.290 0.008 . 502 47 52 ASN HD21 H 7.589 0.024 . 503 47 52 ASN HD22 H 7.023 0.004 . 504 47 52 ASN C C 171.456 0.000 . 505 47 52 ASN CA C 51.543 0.043 . 506 47 52 ASN CB C 41.347 0.026 . 507 47 52 ASN N N 117.774 0.006 . 508 47 52 ASN ND2 N 116.266 0.008 . 509 48 53 PRO HA H 4.351 0.006 . 510 48 53 PRO HB2 H 2.161 0.024 . 511 48 53 PRO HB3 H 1.878 0.010 . 512 48 53 PRO HG2 H 1.910 0.004 . 513 48 53 PRO HG3 H 1.910 0.004 . 514 48 53 PRO HD2 H 3.525 0.004 . 515 48 53 PRO HD3 H 3.250 0.002 . 516 48 53 PRO C C 177.232 0.000 . 517 48 53 PRO CA C 64.044 0.023 . 518 48 53 PRO CB C 31.559 0.040 . 519 48 53 PRO CG C 27.370 0.013 . 520 48 53 PRO CD C 50.494 0.026 . 521 49 54 ASP H H 8.648 0.006 . 522 49 54 ASP HA H 4.381 0.007 . 523 49 54 ASP HB2 H 2.788 0.002 . 524 49 54 ASP HB3 H 2.563 0.006 . 525 49 54 ASP C C 174.704 0.000 . 526 49 54 ASP CA C 54.508 0.020 . 527 49 54 ASP CB C 40.304 0.053 . 528 49 54 ASP N N 117.650 0.012 . 529 50 55 ASN H H 7.358 0.010 . 530 50 55 ASN HA H 5.178 0.011 . 531 50 55 ASN HB2 H 2.893 0.009 . 532 50 55 ASN HB3 H 2.553 0.011 . 533 50 55 ASN HD21 H 7.895 0.002 . 534 50 55 ASN HD22 H 7.107 0.012 . 535 50 55 ASN C C 173.754 0.000 . 536 50 55 ASN CA C 50.185 0.000 . 537 50 55 ASN CB C 39.524 0.030 . 538 50 55 ASN N N 114.697 0.008 . 539 50 55 ASN ND2 N 112.441 0.013 . 540 51 56 PRO HA H 4.356 0.002 . 541 51 56 PRO HB2 H 2.325 0.011 . 542 51 56 PRO HB3 H 2.004 0.018 . 543 51 56 PRO HG2 H 2.065 0.034 . 544 51 56 PRO HG3 H 1.990 0.019 . 545 51 56 PRO HD2 H 3.950 0.003 . 546 51 56 PRO HD3 H 3.772 0.004 . 547 51 56 PRO C C 178.252 0.000 . 548 51 56 PRO CA C 64.656 0.045 . 549 51 56 PRO CB C 32.069 0.030 . 550 51 56 PRO CG C 27.089 0.020 . 551 51 56 PRO CD C 50.987 0.028 . 552 52 57 GLU H H 8.047 0.005 . 553 52 57 GLU HA H 4.184 0.008 . 554 52 57 GLU HB2 H 2.065 0.008 . 555 52 57 GLU HB3 H 2.063 0.015 . 556 52 57 GLU HG2 H 2.271 0.012 . 557 52 57 GLU HG3 H 2.252 0.024 . 558 52 57 GLU C C 178.703 0.003 . 559 52 57 GLU CA C 58.865 0.012 . 560 52 57 GLU CB C 29.198 0.019 . 561 52 57 GLU CG C 36.665 0.034 . 562 52 57 GLU N N 118.533 0.006 . 563 53 58 ALA H H 7.611 0.004 . 564 53 58 ALA HA H 3.968 0.024 . 565 53 58 ALA HB H 1.503 0.017 . 566 53 58 ALA C C 178.536 0.006 . 567 53 58 ALA CA C 54.971 0.021 . 568 53 58 ALA CB C 17.817 0.013 . 569 53 58 ALA N N 122.127 0.006 . 570 54 59 ALA H H 7.687 0.041 . 571 54 59 ALA HA H 4.220 0.013 . 572 54 59 ALA HB H 1.466 0.016 . 573 54 59 ALA C C 180.836 0.003 . 574 54 59 ALA CA C 55.152 0.009 . 575 54 59 ALA CB C 17.860 0.009 . 576 54 59 ALA N N 119.528 0.019 . 577 55 60 ASP H H 7.984 0.014 . 578 55 60 ASP HA H 4.410 0.004 . 579 55 60 ASP HB2 H 2.712 0.015 . 580 55 60 ASP HB3 H 2.661 0.034 . 581 55 60 ASP C C 178.919 0.003 . 582 55 60 ASP CA C 57.365 0.067 . 583 55 60 ASP CB C 40.282 0.009 . 584 55 60 ASP N N 120.085 0.009 . 585 56 61 LYS H H 7.774 0.024 . 586 56 61 LYS HA H 3.903 0.016 . 587 56 61 LYS HB2 H 1.372 0.023 . 588 56 61 LYS HB3 H 0.959 0.018 . 589 56 61 LYS HG2 H 1.063 0.021 . 590 56 61 LYS HG3 H 0.995 0.018 . 591 56 61 LYS HD2 H 1.312 0.034 . 592 56 61 LYS HD3 H 1.257 0.005 . 593 56 61 LYS HE2 H 2.702 0.007 . 594 56 61 LYS HE3 H 2.702 0.007 . 595 56 61 LYS C C 178.810 0.006 . 596 56 61 LYS CA C 58.376 0.009 . 597 56 61 LYS CB C 30.911 0.019 . 598 56 61 LYS CG C 24.521 0.022 . 599 56 61 LYS CD C 28.121 0.051 . 600 56 61 LYS CE C 41.945 0.029 . 601 56 61 LYS N N 120.921 0.006 . 602 57 62 PHE H H 8.834 0.003 . 603 57 62 PHE HA H 3.999 0.014 . 604 57 62 PHE HB2 H 3.360 0.011 . 605 57 62 PHE HB3 H 3.045 0.004 . 606 57 62 PHE C C 177.531 0.005 . 607 57 62 PHE CA C 61.493 0.014 . 608 57 62 PHE CB C 39.055 0.020 . 609 57 62 PHE N N 120.024 0.007 . 610 58 63 LYS H H 7.857 0.019 . 611 58 63 LYS HA H 3.926 0.007 . 612 58 63 LYS HB2 H 1.952 0.013 . 613 58 63 LYS HB3 H 1.952 0.013 . 614 58 63 LYS HG2 H 1.599 0.022 . 615 58 63 LYS HG3 H 1.363 0.009 . 616 58 63 LYS HD2 H 1.668 0.017 . 617 58 63 LYS HD3 H 1.668 0.017 . 618 58 63 LYS HE2 H 2.930 0.009 . 619 58 63 LYS HE3 H 2.930 0.009 . 620 58 63 LYS C C 179.141 0.006 . 621 58 63 LYS CA C 59.907 0.020 . 622 58 63 LYS CB C 32.240 0.029 . 623 58 63 LYS CG C 24.920 0.031 . 624 58 63 LYS CD C 29.431 0.034 . 625 58 63 LYS CE C 42.041 0.003 . 626 58 63 LYS N N 119.344 0.015 . 627 59 64 GLU H H 7.724 0.008 . 628 59 64 GLU HA H 4.046 0.009 . 629 59 64 GLU HB2 H 2.115 0.027 . 630 59 64 GLU HB3 H 2.111 0.022 . 631 59 64 GLU HG2 H 2.351 0.017 . 632 59 64 GLU HG3 H 2.169 0.005 . 633 59 64 GLU C C 180.089 0.001 . 634 59 64 GLU CA C 59.400 0.016 . 635 59 64 GLU CB C 29.879 0.065 . 636 59 64 GLU CG C 36.363 0.028 . 637 59 64 GLU N N 119.706 0.015 . 638 60 65 ILE H H 8.378 0.003 . 639 60 65 ILE HA H 3.663 0.005 . 640 60 65 ILE HB H 1.783 0.015 . 641 60 65 ILE HG12 H 1.613 0.017 . 642 60 65 ILE HG13 H 1.231 0.016 . 643 60 65 ILE HG2 H 0.916 0.018 . 644 60 65 ILE HD1 H 0.741 0.019 . 645 60 65 ILE C C 177.556 0.005 . 646 60 65 ILE CA C 65.133 0.035 . 647 60 65 ILE CB C 38.449 0.023 . 648 60 65 ILE CG1 C 28.793 0.030 . 649 60 65 ILE CG2 C 18.169 0.013 . 650 60 65 ILE CD1 C 15.821 0.014 . 651 60 65 ILE N N 119.339 0.009 . 652 61 66 ASN H H 8.050 0.003 . 653 61 66 ASN HA H 4.283 0.010 . 654 61 66 ASN HB2 H 2.522 0.003 . 655 61 66 ASN HB3 H 2.522 0.003 . 656 61 66 ASN HD21 H 7.026 0.040 . 657 61 66 ASN HD22 H 7.010 0.028 . 658 61 66 ASN C C 177.775 0.004 . 659 61 66 ASN CA C 56.606 0.026 . 660 61 66 ASN CB C 38.219 0.033 . 661 61 66 ASN N N 119.914 0.014 . 662 61 66 ASN ND2 N 112.044 0.015 . 663 62 67 ASN H H 8.041 0.013 . 664 62 67 ASN HA H 4.280 0.013 . 665 62 67 ASN HB2 H 2.681 0.004 . 666 62 67 ASN HB3 H 2.681 0.004 . 667 62 67 ASN HD21 H 7.891 0.012 . 668 62 67 ASN HD22 H 6.834 0.033 . 669 62 67 ASN C C 175.797 0.011 . 670 62 67 ASN CA C 56.604 0.026 . 671 62 67 ASN CB C 38.787 0.013 . 672 62 67 ASN N N 119.459 0.031 . 673 62 67 ASN ND2 N 114.507 0.005 . 674 63 68 ALA H H 7.879 0.004 . 675 63 68 ALA HA H 3.666 0.007 . 676 63 68 ALA HB H 1.307 0.012 . 677 63 68 ALA C C 178.412 0.001 . 678 63 68 ALA CA C 55.469 0.038 . 679 63 68 ALA CB C 18.577 0.054 . 680 63 68 ALA N N 119.724 0.010 . 681 64 69 HIS H H 8.006 0.009 . 682 64 69 HIS HA H 3.516 0.010 . 683 64 69 HIS HB2 H 2.552 0.017 . 684 64 69 HIS HB3 H 2.552 0.017 . 685 64 69 HIS CA C 60.180 0.012 . 686 64 69 HIS CB C 29.842 0.030 . 687 64 69 HIS N N 114.572 0.010 . 688 65 70 ALA H H 7.955 0.022 . 689 65 70 ALA HA H 3.478 0.018 . 690 65 70 ALA HB H 1.338 0.012 . 691 65 70 ALA C C 179.614 0.002 . 692 65 70 ALA CA C 54.927 0.016 . 693 65 70 ALA CB C 18.014 0.019 . 694 65 70 ALA N N 122.304 0.012 . 695 66 71 ILE H H 7.409 0.013 . 696 66 71 ILE HA H 3.415 0.008 . 697 66 71 ILE HB H 1.363 0.011 . 698 66 71 ILE HG12 H 1.336 0.014 . 699 66 71 ILE HG13 H 1.026 0.005 . 700 66 71 ILE HG2 H 0.217 0.009 . 701 66 71 ILE HD1 H 0.546 0.015 . 702 66 71 ILE C C 176.810 0.001 . 703 66 71 ILE CA C 63.632 0.021 . 704 66 71 ILE CB C 37.688 0.012 . 705 66 71 ILE CG1 C 28.693 0.013 . 706 66 71 ILE CG2 C 17.364 0.024 . 707 66 71 ILE CD1 C 12.700 0.007 . 708 66 71 ILE N N 116.608 0.010 . 709 67 72 LEU H H 7.642 0.013 . 710 67 72 LEU HA H 3.654 0.007 . 711 67 72 LEU HB2 H 1.384 0.015 . 712 67 72 LEU HB3 H 1.183 0.009 . 713 67 72 LEU HG H 1.318 0.033 . 714 67 72 LEU HD1 H -0.099 0.013 . 715 67 72 LEU HD2 H 0.184 0.007 . 716 67 72 LEU C C 177.460 0.002 . 717 67 72 LEU CA C 56.522 0.047 . 718 67 72 LEU CB C 41.923 0.024 . 719 67 72 LEU CG C 25.859 0.013 . 720 67 72 LEU CD1 C 24.539 0.021 . 721 67 72 LEU CD2 C 21.775 0.014 . 722 67 72 LEU N N 111.695 0.011 . 723 68 73 THR H H 6.992 0.009 . 724 68 73 THR HA H 4.052 0.004 . 725 68 73 THR HB H 4.101 0.045 . 726 68 73 THR HG2 H 0.774 0.025 . 727 68 73 THR C C 173.087 0.001 . 728 68 73 THR CA C 61.460 0.015 . 729 68 73 THR CB C 69.003 0.017 . 730 68 73 THR CG2 C 21.505 0.013 . 731 68 73 THR N N 103.350 0.006 . 732 69 74 ASP H H 7.134 0.002 . 733 69 74 ASP HA H 4.691 0.012 . 734 69 74 ASP HB2 H 3.030 0.008 . 735 69 74 ASP HB3 H 2.419 0.003 . 736 69 74 ASP C C 174.971 0.003 . 737 69 74 ASP CA C 52.764 0.022 . 738 69 74 ASP CB C 42.661 0.019 . 739 69 74 ASP N N 125.209 0.006 . 740 70 75 ALA H H 8.750 0.007 . 741 70 75 ALA HA H 3.890 0.014 . 742 70 75 ALA HB H 1.385 0.005 . 743 70 75 ALA C C 179.960 0.002 . 744 70 75 ALA CA C 55.809 0.026 . 745 70 75 ALA CB C 18.483 0.067 . 746 70 75 ALA N N 128.317 0.005 . 747 71 76 THR H H 7.955 0.023 . 748 71 76 THR HA H 3.966 0.019 . 749 71 76 THR HB H 4.222 0.005 . 750 71 76 THR HG2 H 1.147 0.013 . 751 71 76 THR C C 177.142 0.004 . 752 71 76 THR CA C 66.023 0.040 . 753 71 76 THR CB C 68.397 0.022 . 754 71 76 THR CG2 C 21.714 0.017 . 755 71 76 THR N N 113.220 0.011 . 756 72 77 LYS H H 8.253 0.010 . 757 72 77 LYS HA H 3.855 0.019 . 758 72 77 LYS HB2 H 2.150 0.015 . 759 72 77 LYS HB3 H 1.603 0.017 . 760 72 77 LYS HG2 H 1.506 0.019 . 761 72 77 LYS HG3 H 1.178 0.010 . 762 72 77 LYS HD2 H 1.511 0.024 . 763 72 77 LYS HD3 H 1.510 0.019 . 764 72 77 LYS HE2 H 2.852 0.014 . 765 72 77 LYS HE3 H 2.852 0.014 . 766 72 77 LYS C C 178.334 0.001 . 767 72 77 LYS CA C 59.919 0.015 . 768 72 77 LYS CB C 32.946 0.044 . 769 72 77 LYS CG C 26.483 0.035 . 770 72 77 LYS CD C 29.718 0.015 . 771 72 77 LYS CE C 42.109 0.000 . 772 72 77 LYS N N 122.037 0.005 . 773 73 78 ARG H H 9.232 0.004 . 774 73 78 ARG HA H 3.639 0.014 . 775 73 78 ARG HB2 H 1.614 0.021 . 776 73 78 ARG HB3 H 1.612 0.018 . 777 73 78 ARG HD2 H 3.412 0.002 . 778 73 78 ARG HD3 H 3.028 0.016 . 779 73 78 ARG C C 177.355 0.007 . 780 73 78 ARG CA C 60.655 0.014 . 781 73 78 ARG CB C 28.808 0.026 . 782 73 78 ARG CD C 43.633 0.027 . 783 73 78 ARG N N 120.463 0.010 . 784 74 79 ASN H H 7.537 0.007 . 785 74 79 ASN HA H 4.420 0.003 . 786 74 79 ASN HB2 H 2.894 0.017 . 787 74 79 ASN HB3 H 2.810 0.034 . 788 74 79 ASN HD21 H 7.726 0.014 . 789 74 79 ASN HD22 H 6.866 0.006 . 790 74 79 ASN C C 177.960 0.002 . 791 74 79 ASN CA C 56.604 0.067 . 792 74 79 ASN CB C 38.661 0.053 . 793 74 79 ASN N N 114.968 0.009 . 794 74 79 ASN ND2 N 112.817 0.009 . 795 75 80 ILE H H 7.287 0.009 . 796 75 80 ILE HA H 3.660 0.011 . 797 75 80 ILE HB H 1.896 0.018 . 798 75 80 ILE HG12 H 1.097 0.004 . 799 75 80 ILE HG13 H 1.106 0.026 . 800 75 80 ILE HG2 H 0.844 0.017 . 801 75 80 ILE HD1 H 0.822 0.022 . 802 75 80 ILE C C 177.160 0.015 . 803 75 80 ILE CA C 65.134 0.046 . 804 75 80 ILE CB C 38.671 0.047 . 805 75 80 ILE CG1 C 28.840 0.020 . 806 75 80 ILE CG2 C 17.241 0.012 . 807 75 80 ILE CD1 C 13.618 0.015 . 808 75 80 ILE N N 118.531 0.010 . 809 76 81 TYR H H 8.933 0.004 . 810 76 81 TYR HA H 3.885 0.017 . 811 76 81 TYR HB2 H 2.851 0.008 . 812 76 81 TYR HB3 H 2.851 0.008 . 813 76 81 TYR C C 177.613 0.009 . 814 76 81 TYR CA C 61.717 0.046 . 815 76 81 TYR CB C 39.310 0.008 . 816 76 81 TYR N N 122.674 0.016 . 817 77 82 ASP H H 9.003 0.022 . 818 77 82 ASP HA H 4.420 0.003 . 819 77 82 ASP HB2 H 2.593 0.035 . 820 77 82 ASP HB3 H 2.593 0.035 . 821 77 82 ASP C C 177.863 0.000 . 822 77 82 ASP CA C 56.621 0.062 . 823 77 82 ASP CB C 39.726 0.009 . 824 77 82 ASP N N 116.921 0.009 . 825 78 83 LYS H H 7.036 0.019 . 826 78 83 LYS HA H 3.933 0.018 . 827 78 83 LYS HB2 H 1.205 0.009 . 828 78 83 LYS HB3 H 0.759 0.017 . 829 78 83 LYS HG2 H 0.919 0.018 . 830 78 83 LYS HG3 H 0.544 0.009 . 831 78 83 LYS HD2 H 1.332 0.016 . 832 78 83 LYS HD3 H 1.332 0.016 . 833 78 83 LYS HE2 H 2.737 0.019 . 834 78 83 LYS HE3 H 2.737 0.019 . 835 78 83 LYS C C 177.446 0.002 . 836 78 83 LYS CA C 58.137 0.013 . 837 78 83 LYS CB C 33.982 0.024 . 838 78 83 LYS CG C 24.830 0.014 . 839 78 83 LYS CD C 29.066 0.054 . 840 78 83 LYS CE C 41.949 0.016 . 841 78 83 LYS N N 117.429 0.006 . 842 79 84 TYR H H 8.381 0.006 . 843 79 84 TYR HA H 4.659 0.029 . 844 79 84 TYR HB2 H 2.852 0.003 . 845 79 84 TYR HB3 H 2.852 0.003 . 846 79 84 TYR C C 175.863 0.001 . 847 79 84 TYR CA C 56.617 0.022 . 848 79 84 TYR CB C 42.109 0.000 . 849 79 84 TYR N N 115.750 0.006 . 850 80 85 GLY H H 8.256 0.013 . 851 80 85 GLY HA2 H 3.758 0.004 . 852 80 85 GLY HA3 H 3.097 0.010 . 853 80 85 GLY C C 174.776 0.003 . 854 80 85 GLY CA C 45.309 0.035 . 855 80 85 GLY N N 110.036 0.009 . 856 81 86 SER H H 9.624 0.004 . 857 81 86 SER HA H 4.238 0.003 . 858 81 86 SER HB2 H 4.522 0.009 . 859 81 86 SER HB3 H 3.794 0.014 . 860 81 86 SER C C 178.239 0.000 . 861 81 86 SER CA C 65.413 0.017 . 862 81 86 SER CB C 63.134 0.042 . 863 81 86 SER N N 123.218 0.009 . 864 82 87 LEU H H 9.236 0.003 . 865 82 87 LEU HA H 4.237 0.003 . 866 82 87 LEU HB2 H 1.903 0.022 . 867 82 87 LEU HB3 H 1.418 0.016 . 868 82 87 LEU HG H 1.698 0.011 . 869 82 87 LEU HD1 H 1.001 0.011 . 870 82 87 LEU HD2 H 1.038 0.016 . 871 82 87 LEU C C 178.015 0.007 . 872 82 87 LEU CA C 58.128 0.029 . 873 82 87 LEU CB C 41.623 0.028 . 874 82 87 LEU CG C 27.723 0.025 . 875 82 87 LEU CD1 C 23.279 0.039 . 876 82 87 LEU CD2 C 26.117 0.018 . 877 82 87 LEU N N 123.646 0.014 . 878 83 88 GLY H H 7.515 0.005 . 879 83 88 GLY HA2 H 3.635 0.024 . 880 83 88 GLY HA3 H 3.550 0.022 . 881 83 88 GLY C C 174.858 0.000 . 882 83 88 GLY CA C 47.774 0.038 . 883 83 88 GLY N N 105.974 0.011 . 884 84 89 LEU H H 7.778 0.010 . 885 84 89 LEU HA H 4.069 0.012 . 886 84 89 LEU HB2 H 2.033 0.007 . 887 84 89 LEU HB3 H 1.623 0.027 . 888 84 89 LEU HD1 H 0.903 0.025 . 889 84 89 LEU HD2 H 0.902 0.034 . 890 84 89 LEU C C 179.079 0.010 . 891 84 89 LEU CA C 57.585 0.015 . 892 84 89 LEU CB C 41.471 0.027 . 893 84 89 LEU CD1 C 27.129 0.016 . 894 84 89 LEU CD2 C 22.596 0.086 . 895 84 89 LEU N N 119.433 0.013 . 896 85 90 TYR H H 7.896 0.012 . 897 85 90 TYR HA H 4.232 0.003 . 898 85 90 TYR HB2 H 3.219 0.008 . 899 85 90 TYR HB3 H 3.100 0.002 . 900 85 90 TYR HD1 H 7.026 0.031 . 901 85 90 TYR HD2 H 7.026 0.031 . 902 85 90 TYR HE1 H 6.652 0.014 . 903 85 90 TYR HE2 H 6.652 0.014 . 904 85 90 TYR C C 177.459 0.005 . 905 85 90 TYR CA C 61.132 0.018 . 906 85 90 TYR CB C 38.557 0.026 . 907 85 90 TYR CD1 C 133.171 0.027 . 908 85 90 TYR CD2 C 133.171 0.027 . 909 85 90 TYR CE1 C 117.874 0.032 . 910 85 90 TYR CE2 C 117.874 0.032 . 911 85 90 TYR N N 121.542 0.006 . 912 86 91 VAL H H 8.490 0.004 . 913 86 91 VAL HA H 3.227 0.004 . 914 86 91 VAL HB H 2.036 0.018 . 915 86 91 VAL HG1 H 0.695 0.018 . 916 86 91 VAL HG2 H 0.614 0.016 . 917 86 91 VAL C C 178.004 0.014 . 918 86 91 VAL CA C 66.465 0.021 . 919 86 91 VAL CB C 31.405 0.039 . 920 86 91 VAL CG1 C 22.376 0.015 . 921 86 91 VAL CG2 C 21.943 0.017 . 922 86 91 VAL N N 120.172 0.017 . 923 87 92 ALA H H 8.338 0.014 . 924 87 92 ALA HA H 3.691 0.016 . 925 87 92 ALA HB H 1.381 0.005 . 926 87 92 ALA C C 179.885 0.004 . 927 87 92 ALA CA C 54.528 0.012 . 928 87 92 ALA CB C 18.190 0.043 . 929 87 92 ALA N N 121.524 0.009 . 930 88 93 GLU H H 7.794 0.018 . 931 88 93 GLU HA H 3.859 0.019 . 932 88 93 GLU HB2 H 2.026 0.026 . 933 88 93 GLU HB3 H 1.894 0.038 . 934 88 93 GLU HG2 H 2.250 0.014 . 935 88 93 GLU HG3 H 2.060 0.016 . 936 88 93 GLU C C 178.059 0.001 . 937 88 93 GLU CA C 58.750 0.016 . 938 88 93 GLU CB C 29.509 0.015 . 939 88 93 GLU CG C 36.098 0.020 . 940 88 93 GLU N N 117.850 0.005 . 941 89 94 GLN H H 7.708 0.028 . 942 89 94 GLN HA H 3.661 0.004 . 943 89 94 GLN HB2 H 1.016 0.015 . 944 89 94 GLN HB3 H 1.022 0.013 . 945 89 94 GLN HG2 H 1.511 0.013 . 946 89 94 GLN HG3 H 1.361 0.012 . 947 89 94 GLN HE21 H 6.530 0.048 . 948 89 94 GLN HE22 H 6.501 0.038 . 949 89 94 GLN C C 177.587 0.004 . 950 89 94 GLN CA C 57.104 0.045 . 951 89 94 GLN CB C 28.684 0.010 . 952 89 94 GLN CG C 32.910 0.026 . 953 89 94 GLN N N 116.020 0.009 . 954 89 94 GLN NE2 N 112.515 0.003 . 955 90 95 PHE H H 8.227 0.004 . 956 90 95 PHE HA H 4.703 0.011 . 957 90 95 PHE HB2 H 3.263 0.009 . 958 90 95 PHE HB3 H 2.584 0.020 . 959 90 95 PHE C C 176.259 0.004 . 960 90 95 PHE CA C 57.368 0.011 . 961 90 95 PHE CB C 40.165 0.025 . 962 90 95 PHE N N 114.406 0.009 . 963 91 96 GLY H H 7.630 0.015 . 964 91 96 GLY HA2 H 4.444 0.006 . 965 91 96 GLY HA3 H 3.761 0.023 . 966 91 96 GLY C C 175.285 0.005 . 967 91 96 GLY CA C 45.021 0.034 . 968 91 96 GLY N N 111.190 0.008 . 969 92 97 GLU H H 8.799 0.003 . 970 92 97 GLU HA H 3.807 0.008 . 971 92 97 GLU HB2 H 1.962 0.038 . 972 92 97 GLU HB3 H 1.948 0.035 . 973 92 97 GLU HG2 H 2.193 0.015 . 974 92 97 GLU HG3 H 2.193 0.015 . 975 92 97 GLU C C 177.916 0.001 . 976 92 97 GLU CA C 59.398 0.026 . 977 92 97 GLU CB C 29.534 0.022 . 978 92 97 GLU CG C 36.376 0.013 . 979 92 97 GLU N N 123.544 0.010 . 980 93 98 GLU H H 9.413 0.005 . 981 93 98 GLU HA H 4.185 0.006 . 982 93 98 GLU HB2 H 1.995 0.021 . 983 93 98 GLU HB3 H 1.962 0.016 . 984 93 98 GLU HG2 H 2.230 0.045 . 985 93 98 GLU HG3 H 2.186 0.003 . 986 93 98 GLU C C 176.779 0.012 . 987 93 98 GLU CA C 57.821 0.015 . 988 93 98 GLU CB C 28.796 0.033 . 989 93 98 GLU CG C 35.846 0.034 . 990 93 98 GLU N N 118.412 0.011 . 991 94 99 ASN H H 7.826 0.005 . 992 94 99 ASN HA H 4.915 0.003 . 993 94 99 ASN HB2 H 2.834 0.012 . 994 94 99 ASN HB3 H 2.478 0.015 . 995 94 99 ASN HD21 H 7.809 0.008 . 996 94 99 ASN HD22 H 7.023 0.024 . 997 94 99 ASN C C 175.691 0.006 . 998 94 99 ASN CA C 53.301 0.022 . 999 94 99 ASN CB C 39.786 0.025 . 1000 94 99 ASN N N 116.594 0.009 . 1001 94 99 ASN ND2 N 115.099 0.006 . 1002 95 100 VAL H H 7.375 0.008 . 1003 95 100 VAL HA H 3.681 0.004 . 1004 95 100 VAL HB H 1.997 0.019 . 1005 95 100 VAL HG1 H 0.992 0.006 . 1006 95 100 VAL HG2 H 0.820 0.011 . 1007 95 100 VAL C C 176.290 0.002 . 1008 95 100 VAL CA C 65.581 0.000 . 1009 95 100 VAL CB C 32.012 0.035 . 1010 95 100 VAL CG1 C 22.505 0.015 . 1011 95 100 VAL CG2 C 21.642 0.028 . 1012 95 100 VAL N N 120.021 0.008 . 1013 96 101 ASN H H 8.336 0.004 . 1014 96 101 ASN HA H 4.437 0.012 . 1015 96 101 ASN HB2 H 2.798 0.017 . 1016 96 101 ASN HB3 H 2.796 0.015 . 1017 96 101 ASN HD21 H 7.620 0.024 . 1018 96 101 ASN HD22 H 6.925 0.045 . 1019 96 101 ASN C C 176.755 0.007 . 1020 96 101 ASN CA C 55.782 0.044 . 1021 96 101 ASN CB C 38.094 0.053 . 1022 96 101 ASN N N 116.386 0.012 . 1023 96 101 ASN ND2 N 113.548 0.011 . 1024 97 102 THR H H 7.561 0.014 . 1025 97 102 THR HA H 3.978 0.002 . 1026 97 102 THR HB H 4.022 0.021 . 1027 97 102 THR HG2 H 0.991 0.003 . 1028 97 102 THR C C 174.623 0.002 . 1029 97 102 THR CA C 63.526 0.027 . 1030 97 102 THR CB C 69.072 0.024 . 1031 97 102 THR CG2 C 21.798 0.037 . 1032 97 102 THR N N 111.167 0.005 . 1033 98 103 TYR H H 7.493 0.023 . 1034 98 103 TYR HA H 3.959 0.007 . 1035 98 103 TYR HB2 H 2.578 0.013 . 1036 98 103 TYR HB3 H 2.547 0.008 . 1037 98 103 TYR C C 175.446 0.003 . 1038 98 103 TYR CA C 59.747 0.005 . 1039 98 103 TYR CB C 39.033 0.024 . 1040 98 103 TYR N N 120.595 0.008 . 1041 99 104 PHE H H 7.391 0.019 . 1042 99 104 PHE HA H 4.467 0.014 . 1043 99 104 PHE HB2 H 3.250 0.009 . 1044 99 104 PHE HB3 H 2.568 0.007 . 1045 99 104 PHE C C 174.617 0.004 . 1046 99 104 PHE CA C 58.158 0.025 . 1047 99 104 PHE CB C 40.378 0.033 . 1048 99 104 PHE N N 117.597 0.007 . 1049 100 105 VAL H H 7.324 0.011 . 1050 100 105 VAL HA H 3.972 0.001 . 1051 100 105 VAL HB H 2.025 0.001 . 1052 100 105 VAL HG1 H 0.831 0.004 . 1053 100 105 VAL HG2 H 0.845 0.006 . 1054 100 105 VAL C C 180.959 0.000 . 1055 100 105 VAL CA C 63.897 0.033 . 1056 100 105 VAL CB C 32.901 0.011 . 1057 100 105 VAL CG1 C 20.327 0.016 . 1058 100 105 VAL CG2 C 21.539 0.013 . 1059 100 105 VAL N N 123.860 0.003 . stop_ save_