data_11534 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the GGQ domain of YaeJ protein from Escherichia coli ; _BMRB_accession_number 11534 _BMRB_flat_file_name bmr11534.str _Entry_type original _Submission_date 2013-09-21 _Accession_date 2013-09-23 _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 Nameki Nobukazu . . 2 Enomoto Mayu . . 3 Kogure Hiroyuki . . 4 Tochio Naoya . . 5 Guntert Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 708 "13C chemical shifts" 536 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-23 original author . stop_ _Original_release_date 2013-12-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Identification of residues required for stalled-ribosome rescue in the codon-independent release factor YaeJ' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24322300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kogure Hiroyuki . . 2 Nameki Nobukazu . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the GGQ domain of YaeJ protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'the GGQ domain of YaeJ protein' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13473.514 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MIVISRHVAIPDGELEITAI RAQGAGGQHVNKTSTAIHLR FDIRASSLPEYYKERLLAAS HHLISSDGVIVIKAQEYRSQ ELNREAALARLVAMIKELTT EKKARRPTRSGPSSGENLYF Q ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 VAL 4 4 ILE 5 5 SER 6 6 ARG 7 7 HIS 8 8 VAL 9 9 ALA 10 10 ILE 11 11 PRO 12 12 ASP 13 13 GLY 14 14 GLU 15 15 LEU 16 16 GLU 17 17 ILE 18 18 THR 19 19 ALA 20 20 ILE 21 21 ARG 22 22 ALA 23 23 GLN 24 24 GLY 25 25 ALA 26 26 GLY 27 27 GLY 28 28 GLN 29 29 HIS 30 30 VAL 31 31 ASN 32 32 LYS 33 33 THR 34 34 SER 35 35 THR 36 36 ALA 37 37 ILE 38 38 HIS 39 39 LEU 40 40 ARG 41 41 PHE 42 42 ASP 43 43 ILE 44 44 ARG 45 45 ALA 46 46 SER 47 47 SER 48 48 LEU 49 49 PRO 50 50 GLU 51 51 TYR 52 52 TYR 53 53 LYS 54 54 GLU 55 55 ARG 56 56 LEU 57 57 LEU 58 58 ALA 59 59 ALA 60 60 SER 61 61 HIS 62 62 HIS 63 63 LEU 64 64 ILE 65 65 SER 66 66 SER 67 67 ASP 68 68 GLY 69 69 VAL 70 70 ILE 71 71 VAL 72 72 ILE 73 73 LYS 74 74 ALA 75 75 GLN 76 76 GLU 77 77 TYR 78 78 ARG 79 79 SER 80 80 GLN 81 81 GLU 82 82 LEU 83 83 ASN 84 84 ARG 85 85 GLU 86 86 ALA 87 87 ALA 88 88 LEU 89 89 ALA 90 90 ARG 91 91 LEU 92 92 VAL 93 93 ALA 94 94 MET 95 95 ILE 96 96 LYS 97 97 GLU 98 98 LEU 99 99 THR 100 100 THR 101 101 GLU 102 102 LYS 103 103 LYS 104 104 ALA 105 105 ARG 106 106 ARG 107 107 PRO 108 108 THR 109 109 ARG 110 110 SER 111 111 GLY 112 112 PRO 113 113 SER 114 114 SER 115 115 GLY 116 116 GLU 117 117 ASN 118 118 LEU 119 119 TYR 120 120 PHE 121 121 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2RTX "Solution Structure Of The Ggq Domain Of Yaej Protein From Escherichia Coli" 100.00 121 100.00 100.00 8.84e-81 DBJ BAI29068 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 90.08 140 97.25 100.00 8.25e-69 EMBL CSE40362 "peptidyl-tRNA hydrolase domain-containing protein [Shigella sonnei]" 53.72 68 100.00 100.00 1.40e-37 EMBL CSE41074 "peptidyl-tRNA hydrolase domain-containing protein [Shigella sonnei]" 53.72 68 100.00 100.00 1.40e-37 EMBL CSE45877 "peptidyl-tRNA hydrolase domain-containing protein [Shigella sonnei]" 53.72 68 100.00 100.00 1.40e-37 EMBL CSE47218 "peptidyl-tRNA hydrolase domain-containing protein [Shigella sonnei]" 53.72 68 100.00 100.00 1.40e-37 EMBL CSE48511 "peptidyl-tRNA hydrolase domain-containing protein [Shigella sonnei]" 53.72 68 100.00 100.00 1.40e-37 GB EFZ51677 "peptidyl-tRNA hydrolase domain protein [Shigella sonnei 53G]" 53.72 68 100.00 100.00 1.40e-37 GB EGX13540 "peptidyl-tRNA hydrolase domain protein [Escherichia coli G58-1]" 89.26 147 97.22 98.15 2.68e-65 GB EIQ48412 "putative-tRNA hydrolase domain protein [Shigella sonnei 3226-85]" 53.72 68 100.00 100.00 1.40e-37 GB EIQ48742 "putative-tRNA hydrolase domain protein [Shigella sonnei 3233-85]" 53.72 68 100.00 100.00 1.40e-37 GB EIQ55363 "putative-tRNA hydrolase domain protein [Shigella sonnei 4822-66]" 53.72 68 100.00 100.00 1.40e-37 REF WP_000635548 "hypothetical protein [Escherichia coli]" 90.08 140 97.25 100.00 8.25e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'cell free synthesis' 'E. coli' Escherichia coli . 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-13C; U-15N]' TRIS 20 mM [U-2H] NaCl 100 mM 'natural abundance' DTT 1 mM [U-2H] NaN3 0.02 % 'natural abundance' H2O 90 % [U-2H] D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.93 loop_ _Vendor _Address _Electronic_address 'Guntert et al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Koradi, Guntert, Billeter' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 120 . mM pH 7.0 . 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 water C 13 protons ppm 4.780 internal indirect . . . 0.251449530 water H 1 protons ppm 4.780 internal direct . . . 1.0 water N 15 protons ppm 4.780 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'the GGQ domain of YaeJ 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 1 MET H H 9.027 0.030 1 2 1 1 MET HA H 4.118 0.030 1 3 1 1 MET HB2 H 2.422 0.030 2 4 1 1 MET HB3 H 2.327 0.030 2 5 1 1 MET HG2 H 1.905 0.030 1 6 1 1 MET HG3 H 1.905 0.030 1 7 1 1 MET HE H 1.925 0.030 1 8 1 1 MET CA C 54.703 0.300 1 9 1 1 MET CB C 30.930 0.300 1 10 1 1 MET CG C 33.660 0.300 1 11 1 1 MET CE C 16.930 0.300 1 12 1 1 MET N N 124.230 0.300 1 13 2 2 ILE H H 8.797 0.030 1 14 2 2 ILE HA H 4.261 0.030 1 15 2 2 ILE HB H 1.843 0.030 1 16 2 2 ILE HG12 H 1.285 0.030 2 17 2 2 ILE HG13 H 1.189 0.030 2 18 2 2 ILE HG2 H 0.594 0.030 1 19 2 2 ILE HD1 H 0.675 0.030 1 20 2 2 ILE CA C 59.582 0.300 1 21 2 2 ILE CB C 37.533 0.300 1 22 2 2 ILE CG1 C 27.169 0.300 1 23 2 2 ILE CG2 C 17.717 0.300 1 24 2 2 ILE CD1 C 13.032 0.300 1 25 2 2 ILE N N 119.558 0.300 1 26 3 3 VAL H H 8.644 0.030 1 27 3 3 VAL HA H 3.725 0.030 1 28 3 3 VAL HB H 1.884 0.030 1 29 3 3 VAL HG1 H 0.846 0.030 2 30 3 3 VAL HG2 H 0.713 0.030 2 31 3 3 VAL C C 175.418 0.300 1 32 3 3 VAL CA C 64.245 0.300 1 33 3 3 VAL CB C 32.195 0.300 1 34 3 3 VAL CG1 C 21.528 0.300 2 35 3 3 VAL CG2 C 20.984 0.300 2 36 3 3 VAL N N 128.542 0.300 1 37 4 4 ILE H H 8.470 0.030 1 38 4 4 ILE HA H 4.070 0.030 1 39 4 4 ILE HB H 1.767 0.030 1 40 4 4 ILE HG12 H 1.287 0.030 2 41 4 4 ILE HG13 H 1.179 0.030 2 42 4 4 ILE HG2 H 0.830 0.030 1 43 4 4 ILE HD1 H 0.597 0.030 1 44 4 4 ILE C C 175.168 0.300 1 45 4 4 ILE CA C 61.186 0.300 1 46 4 4 ILE CB C 37.474 0.300 1 47 4 4 ILE CG1 C 27.981 0.300 1 48 4 4 ILE CG2 C 17.509 0.300 1 49 4 4 ILE CD1 C 11.764 0.300 1 50 4 4 ILE N N 127.771 0.300 1 51 5 5 SER H H 8.561 0.030 1 52 5 5 SER HA H 4.619 0.030 1 53 5 5 SER HB2 H 3.810 0.030 2 54 5 5 SER HB3 H 4.177 0.030 2 55 5 5 SER C C 173.692 0.300 1 56 5 5 SER CA C 56.352 0.300 1 57 5 5 SER CB C 65.705 0.300 1 58 5 5 SER N N 113.989 0.300 1 59 6 6 ARG HA H 3.898 0.030 1 60 6 6 ARG HB2 H 1.681 0.030 2 61 6 6 ARG HB3 H 1.475 0.030 2 62 6 6 ARG HG2 H 1.176 0.030 1 63 6 6 ARG HG3 H 1.176 0.030 1 64 6 6 ARG HD2 H 3.043 0.030 1 65 6 6 ARG HD3 H 3.043 0.030 1 66 6 6 ARG C C 176.299 0.300 1 67 6 6 ARG CA C 58.797 0.300 1 68 6 6 ARG CB C 29.529 0.300 1 69 6 6 ARG CG C 26.572 0.300 1 70 6 6 ARG CD C 43.206 0.300 1 71 7 7 HIS H H 8.020 0.030 1 72 7 7 HIS HA H 4.743 0.030 1 73 7 7 HIS HB2 H 3.308 0.030 2 74 7 7 HIS HB3 H 2.903 0.030 2 75 7 7 HIS HD2 H 6.972 0.030 1 76 7 7 HIS HE1 H 7.741 0.030 1 77 7 7 HIS C C 174.860 0.300 1 78 7 7 HIS CA C 55.998 0.300 1 79 7 7 HIS CB C 31.905 0.300 1 80 7 7 HIS CD2 C 120.144 0.300 1 81 7 7 HIS CE1 C 138.454 0.300 1 82 7 7 HIS N N 114.055 0.300 1 83 8 8 VAL H H 7.438 0.030 1 84 8 8 VAL HA H 4.206 0.030 1 85 8 8 VAL HB H 1.745 0.030 1 86 8 8 VAL HG1 H 0.393 0.030 2 87 8 8 VAL HG2 H 0.529 0.030 2 88 8 8 VAL C C 172.645 0.300 1 89 8 8 VAL CA C 62.280 0.300 1 90 8 8 VAL CB C 33.783 0.300 1 91 8 8 VAL CG1 C 21.116 0.300 2 92 8 8 VAL CG2 C 20.945 0.300 2 93 8 8 VAL N N 120.360 0.300 1 94 9 9 ALA H H 8.358 0.030 1 95 9 9 ALA HA H 5.030 0.030 1 96 9 9 ALA HB H 1.216 0.030 1 97 9 9 ALA C C 175.649 0.300 1 98 9 9 ALA CA C 50.531 0.300 1 99 9 9 ALA CB C 22.981 0.300 1 100 9 9 ALA N N 130.292 0.300 1 101 10 10 ILE H H 8.881 0.030 1 102 10 10 ILE HA H 4.620 0.030 1 103 10 10 ILE HB H 1.655 0.030 1 104 10 10 ILE HG12 H 1.326 0.030 2 105 10 10 ILE HG13 H 0.855 0.030 2 106 10 10 ILE HG2 H 0.841 0.030 1 107 10 10 ILE HD1 H 0.351 0.030 1 108 10 10 ILE C C 173.569 0.300 1 109 10 10 ILE CA C 58.036 0.300 1 110 10 10 ILE CB C 40.755 0.300 1 111 10 10 ILE CG1 C 26.487 0.300 1 112 10 10 ILE CG2 C 17.297 0.300 1 113 10 10 ILE CD1 C 13.648 0.300 1 114 10 10 ILE N N 120.089 0.300 1 115 11 11 PRO HA H 4.510 0.030 1 116 11 11 PRO HB2 H 1.898 0.030 2 117 11 11 PRO HB3 H 2.394 0.030 2 118 11 11 PRO HG2 H 2.035 0.030 2 119 11 11 PRO HG3 H 1.891 0.030 2 120 11 11 PRO HD2 H 3.653 0.030 2 121 11 11 PRO HD3 H 3.839 0.030 2 122 11 11 PRO C C 176.998 0.300 1 123 11 11 PRO CA C 62.800 0.300 1 124 11 11 PRO CB C 32.850 0.300 1 125 11 11 PRO CG C 28.043 0.300 1 126 11 11 PRO CD C 51.412 0.300 1 127 12 12 ASP H H 8.592 0.030 1 128 12 12 ASP HA H 4.077 0.030 1 129 12 12 ASP HB2 H 2.599 0.030 2 130 12 12 ASP HB3 H 2.479 0.030 2 131 12 12 ASP C C 178.507 0.300 1 132 12 12 ASP CA C 57.602 0.300 1 133 12 12 ASP CB C 40.286 0.300 1 134 12 12 ASP N N 121.124 0.300 1 135 13 13 GLY H H 8.549 0.030 1 136 13 13 GLY HA2 H 4.077 0.030 2 137 13 13 GLY HA3 H 3.839 0.030 2 138 13 13 GLY C C 175.061 0.300 1 139 13 13 GLY CA C 45.952 0.300 1 140 13 13 GLY N N 102.929 0.300 1 141 14 14 GLU H H 7.679 0.030 1 142 14 14 GLU HA H 4.282 0.030 1 143 14 14 GLU HB2 H 2.564 0.030 2 144 14 14 GLU HB3 H 1.969 0.030 2 145 14 14 GLU HG2 H 2.319 0.030 1 146 14 14 GLU HG3 H 2.319 0.030 1 147 14 14 GLU C C 175.134 0.300 1 148 14 14 GLU CA C 57.061 0.300 1 149 14 14 GLU CB C 28.998 0.300 1 150 14 14 GLU CG C 37.362 0.300 1 151 14 14 GLU N N 118.296 0.300 1 152 15 15 LEU H H 7.659 0.030 1 153 15 15 LEU HA H 4.865 0.030 1 154 15 15 LEU HB2 H 1.876 0.030 2 155 15 15 LEU HB3 H 1.286 0.030 2 156 15 15 LEU HG H 1.543 0.030 1 157 15 15 LEU HD1 H 0.601 0.030 2 158 15 15 LEU HD2 H 0.717 0.030 2 159 15 15 LEU C C 175.169 0.300 1 160 15 15 LEU CA C 53.836 0.300 1 161 15 15 LEU CB C 44.176 0.300 1 162 15 15 LEU CG C 27.150 0.300 1 163 15 15 LEU CD1 C 25.863 0.300 2 164 15 15 LEU CD2 C 26.152 0.300 2 165 15 15 LEU N N 119.675 0.300 1 166 16 16 GLU H H 8.477 0.030 1 167 16 16 GLU HA H 4.658 0.030 1 168 16 16 GLU HB2 H 2.060 0.030 1 169 16 16 GLU HB3 H 2.060 0.030 1 170 16 16 GLU HG2 H 2.194 0.030 2 171 16 16 GLU HG3 H 2.090 0.030 2 172 16 16 GLU C C 175.538 0.300 1 173 16 16 GLU CA C 55.282 0.300 1 174 16 16 GLU CB C 31.345 0.300 1 175 16 16 GLU CG C 36.028 0.300 1 176 16 16 GLU N N 121.878 0.300 1 177 17 17 ILE H H 8.973 0.030 1 178 17 17 ILE HA H 5.028 0.030 1 179 17 17 ILE HB H 1.830 0.030 1 180 17 17 ILE HG12 H 1.547 0.030 2 181 17 17 ILE HG13 H 0.873 0.030 2 182 17 17 ILE HG2 H 0.818 0.030 1 183 17 17 ILE HD1 H 0.821 0.030 1 184 17 17 ILE C C 175.679 0.300 1 185 17 17 ILE CA C 60.533 0.300 1 186 17 17 ILE CB C 38.998 0.300 1 187 17 17 ILE CG1 C 28.032 0.300 1 188 17 17 ILE CG2 C 18.090 0.300 1 189 17 17 ILE CD1 C 13.087 0.300 1 190 17 17 ILE N N 129.285 0.300 1 191 18 18 THR H H 9.301 0.030 1 192 18 18 THR HA H 4.603 0.030 1 193 18 18 THR HB H 4.008 0.030 1 194 18 18 THR HG2 H 1.162 0.030 1 195 18 18 THR C C 172.397 0.300 1 196 18 18 THR CA C 60.645 0.300 1 197 18 18 THR CB C 71.866 0.300 1 198 18 18 THR CG2 C 21.965 0.300 1 199 18 18 THR N N 122.478 0.300 1 200 19 19 ALA H H 8.577 0.030 1 201 19 19 ALA HA H 4.979 0.030 1 202 19 19 ALA HB H 1.275 0.030 1 203 19 19 ALA C C 177.312 0.300 1 204 19 19 ALA CA C 51.137 0.300 1 205 19 19 ALA CB C 19.302 0.300 1 206 19 19 ALA N N 127.137 0.300 1 207 20 20 ILE H H 8.249 0.030 1 208 20 20 ILE HA H 4.206 0.030 1 209 20 20 ILE HB H 1.653 0.030 1 210 20 20 ILE HG12 H 1.080 0.030 2 211 20 20 ILE HG13 H 0.875 0.030 2 212 20 20 ILE HG2 H 0.739 0.030 1 213 20 20 ILE HD1 H 0.550 0.030 1 214 20 20 ILE C C 175.463 0.300 1 215 20 20 ILE CA C 60.131 0.300 1 216 20 20 ILE CB C 39.514 0.300 1 217 20 20 ILE CG1 C 26.836 0.300 1 218 20 20 ILE CG2 C 17.385 0.300 1 219 20 20 ILE CD1 C 12.368 0.300 1 220 20 20 ILE N N 122.236 0.300 1 221 21 21 ARG H H 8.497 0.030 1 222 21 21 ARG HA H 4.425 0.030 1 223 21 21 ARG HB2 H 1.784 0.030 2 224 21 21 ARG HB3 H 1.704 0.030 2 225 21 21 ARG HG2 H 1.612 0.030 1 226 21 21 ARG HG3 H 1.612 0.030 1 227 21 21 ARG HD2 H 3.156 0.030 1 228 21 21 ARG HD3 H 3.156 0.030 1 229 21 21 ARG C C 175.911 0.300 1 230 21 21 ARG CA C 55.956 0.300 1 231 21 21 ARG CB C 30.933 0.300 1 232 21 21 ARG CG C 27.150 0.300 1 233 21 21 ARG CD C 43.364 0.300 1 234 21 21 ARG N N 125.936 0.300 1 235 22 22 ALA H H 8.511 0.030 1 236 22 22 ALA HA H 4.275 0.030 1 237 22 22 ALA HB H 1.318 0.030 1 238 22 22 ALA C C 177.215 0.300 1 239 22 22 ALA CA C 52.006 0.300 1 240 22 22 ALA CB C 19.548 0.300 1 241 22 22 ALA N N 126.725 0.300 1 242 23 23 GLN H H 8.490 0.030 1 243 23 23 GLN HA H 4.355 0.030 1 244 23 23 GLN HB2 H 2.043 0.030 2 245 23 23 GLN HB3 H 1.952 0.030 2 246 23 23 GLN HG2 H 2.333 0.030 1 247 23 23 GLN HG3 H 2.333 0.030 1 248 23 23 GLN HE21 H 6.845 0.030 2 249 23 23 GLN HE22 H 7.520 0.030 2 250 23 23 GLN C C 176.479 0.300 1 251 23 23 GLN CA C 55.814 0.300 1 252 23 23 GLN CB C 29.988 0.300 1 253 23 23 GLN CG C 33.821 0.300 1 254 23 23 GLN N N 120.319 0.300 1 255 23 23 GLN NE2 N 112.449 0.300 1 256 24 24 GLY H H 8.485 0.030 1 257 24 24 GLY HA2 H 3.969 0.030 2 258 24 24 GLY HA3 H 3.906 0.030 2 259 24 24 GLY C C 173.855 0.300 1 260 24 24 GLY CA C 45.123 0.300 1 261 24 24 GLY N N 110.694 0.300 1 262 25 25 ALA H H 8.300 0.030 1 263 25 25 ALA HA H 4.323 0.030 1 264 25 25 ALA HB H 1.354 0.030 1 265 25 25 ALA C C 178.416 0.300 1 266 25 25 ALA CA C 52.667 0.300 1 267 25 25 ALA CB C 19.302 0.300 1 268 25 25 ALA N N 124.008 0.300 1 269 26 26 GLY H H 8.522 0.030 1 270 26 26 GLY HA2 H 3.959 0.030 2 271 26 26 GLY HA3 H 3.907 0.030 2 272 26 26 GLY C C 174.877 0.300 1 273 26 26 GLY CA C 45.455 0.300 1 274 26 26 GLY N N 108.454 0.300 1 275 27 27 GLY H H 8.266 0.030 1 276 27 27 GLY HA2 H 3.938 0.030 1 277 27 27 GLY HA3 H 3.938 0.030 1 278 27 27 GLY C C 174.436 0.300 1 279 27 27 GLY CA C 45.372 0.300 1 280 27 27 GLY N N 108.479 0.300 1 281 28 28 GLN H H 8.255 0.030 1 282 28 28 GLN HA H 4.224 0.030 1 283 28 28 GLN HB2 H 1.977 0.030 1 284 28 28 GLN HB3 H 1.977 0.030 1 285 28 28 GLN HG2 H 2.216 0.030 2 286 28 28 GLN HG3 H 2.250 0.030 2 287 28 28 GLN HE21 H 6.808 0.030 2 288 28 28 GLN HE22 H 7.489 0.030 2 289 28 28 GLN C C 175.915 0.300 1 290 28 28 GLN CA C 56.175 0.300 1 291 28 28 GLN CB C 29.291 0.300 1 292 28 28 GLN CG C 33.657 0.300 1 293 28 28 GLN N N 119.532 0.300 1 294 28 28 GLN NE2 N 112.303 0.300 1 295 29 29 HIS HA H 4.601 0.030 1 296 29 29 HIS HB2 H 3.092 0.030 2 297 29 29 HIS HB3 H 3.037 0.030 2 298 29 29 HIS HD2 H 6.971 0.030 1 299 29 29 HIS C C 175.735 0.300 1 300 29 29 HIS CA C 56.546 0.300 1 301 29 29 HIS CB C 30.798 0.300 1 302 29 29 HIS CD2 C 119.383 0.300 1 303 30 30 VAL H H 7.888 0.030 1 304 30 30 VAL HA H 4.040 0.030 1 305 30 30 VAL HB H 2.028 0.030 1 306 30 30 VAL HG1 H 0.849 0.030 2 307 30 30 VAL HG2 H 0.869 0.030 2 308 30 30 VAL C C 175.787 0.300 1 309 30 30 VAL CA C 62.659 0.300 1 310 30 30 VAL CB C 32.662 0.300 1 311 30 30 VAL CG1 C 20.390 0.300 2 312 30 30 VAL CG2 C 21.057 0.300 2 313 30 30 VAL N N 120.292 0.300 1 314 31 31 ASN H H 8.612 0.030 1 315 31 31 ASN HA H 4.708 0.030 1 316 31 31 ASN HB2 H 2.879 0.030 2 317 31 31 ASN HB3 H 2.786 0.030 2 318 31 31 ASN HD21 H 6.936 0.030 2 319 31 31 ASN HD22 H 7.605 0.030 2 320 31 31 ASN C C 175.317 0.300 1 321 31 31 ASN CA C 53.411 0.300 1 322 31 31 ASN CB C 38.751 0.300 1 323 31 31 ASN N N 121.472 0.300 1 324 31 31 ASN ND2 N 112.921 0.300 1 325 32 32 LYS H H 8.267 0.030 1 326 32 32 LYS HA H 4.350 0.030 1 327 32 32 LYS HB2 H 1.880 0.030 2 328 32 32 LYS HB3 H 1.756 0.030 2 329 32 32 LYS HG2 H 1.434 0.030 2 330 32 32 LYS HG3 H 1.390 0.030 2 331 32 32 LYS HD2 H 1.656 0.030 1 332 32 32 LYS HD3 H 1.656 0.030 1 333 32 32 LYS C C 176.562 0.300 1 334 32 32 LYS CA C 56.653 0.300 1 335 32 32 LYS CB C 33.189 0.300 1 336 32 32 LYS CG C 24.803 0.300 1 337 32 32 LYS CD C 29.059 0.300 1 338 32 32 LYS N N 121.146 0.300 1 339 33 33 THR H H 8.089 0.030 1 340 33 33 THR HA H 4.383 0.030 1 341 33 33 THR HB H 4.197 0.030 1 342 33 33 THR HG2 H 1.192 0.030 1 343 33 33 THR C C 174.458 0.300 1 344 33 33 THR CA C 61.826 0.300 1 345 33 33 THR CB C 69.860 0.300 1 346 33 33 THR CG2 C 21.736 0.300 1 347 33 33 THR N N 113.985 0.300 1 348 34 34 SER H H 8.450 0.030 1 349 34 34 SER HA H 4.631 0.030 1 350 34 34 SER HB2 H 3.766 0.030 2 351 34 34 SER HB3 H 3.868 0.030 2 352 34 34 SER C C 174.562 0.300 1 353 34 34 SER CA C 58.105 0.300 1 354 34 34 SER CB C 63.846 0.300 1 355 34 34 SER N N 119.190 0.300 1 356 35 35 THR H H 8.259 0.030 1 357 35 35 THR HA H 4.395 0.030 1 358 35 35 THR HB H 4.049 0.030 1 359 35 35 THR HG2 H 1.150 0.030 1 360 35 35 THR C C 173.641 0.300 1 361 35 35 THR CA C 61.950 0.300 1 362 35 35 THR CB C 69.934 0.300 1 363 35 35 THR CG2 C 22.243 0.300 1 364 35 35 THR N N 115.002 0.300 1 365 36 36 ALA H H 8.130 0.030 1 366 36 36 ALA HA H 4.682 0.030 1 367 36 36 ALA HB H 1.354 0.030 1 368 36 36 ALA C C 176.547 0.300 1 369 36 36 ALA CA C 51.888 0.300 1 370 36 36 ALA CB C 21.302 0.300 1 371 36 36 ALA N N 125.571 0.300 1 372 37 37 ILE H H 8.470 0.030 1 373 37 37 ILE HA H 4.941 0.030 1 374 37 37 ILE HB H 1.815 0.030 1 375 37 37 ILE HG12 H 1.308 0.030 2 376 37 37 ILE HG13 H 1.543 0.030 2 377 37 37 ILE HG2 H 0.764 0.030 1 378 37 37 ILE HD1 H 0.706 0.030 1 379 37 37 ILE C C 173.773 0.300 1 380 37 37 ILE CA C 56.849 0.300 1 381 37 37 ILE CB C 40.315 0.300 1 382 37 37 ILE CG1 C 26.574 0.300 1 383 37 37 ILE CG2 C 18.457 0.300 1 384 37 37 ILE CD1 C 9.874 0.300 1 385 37 37 ILE N N 118.824 0.300 1 386 38 38 HIS H H 9.188 0.030 1 387 38 38 HIS HA H 5.144 0.030 1 388 38 38 HIS HB2 H 3.063 0.030 2 389 38 38 HIS HB3 H 2.803 0.030 2 390 38 38 HIS HD2 H 6.706 0.030 1 391 38 38 HIS HE1 H 7.570 0.030 1 392 38 38 HIS C C 172.859 0.300 1 393 38 38 HIS CA C 54.711 0.300 1 394 38 38 HIS CB C 32.949 0.300 1 395 38 38 HIS CD2 C 118.034 0.300 1 396 38 38 HIS CE1 C 138.134 0.300 1 397 38 38 HIS N N 127.085 0.300 1 398 39 39 LEU H H 9.313 0.030 1 399 39 39 LEU HA H 5.191 0.030 1 400 39 39 LEU HB2 H 1.729 0.030 2 401 39 39 LEU HB3 H 1.270 0.030 2 402 39 39 LEU HG H 1.488 0.030 1 403 39 39 LEU HD1 H 0.755 0.030 2 404 39 39 LEU HD2 H 0.713 0.030 2 405 39 39 LEU C C 173.662 0.300 1 406 39 39 LEU CA C 53.925 0.300 1 407 39 39 LEU CB C 45.295 0.300 1 408 39 39 LEU CG C 28.032 0.300 1 409 39 39 LEU CD1 C 27.441 0.300 2 410 39 39 LEU CD2 C 25.400 0.300 2 411 39 39 LEU N N 128.907 0.300 1 412 40 40 ARG H H 9.122 0.030 1 413 40 40 ARG HA H 5.473 0.030 1 414 40 40 ARG HB2 H 1.812 0.030 2 415 40 40 ARG HB3 H 1.629 0.030 2 416 40 40 ARG HG2 H 1.446 0.030 1 417 40 40 ARG HG3 H 1.446 0.030 1 418 40 40 ARG HD2 H 3.177 0.030 1 419 40 40 ARG HD3 H 3.177 0.030 1 420 40 40 ARG HE H 7.360 0.030 1 421 40 40 ARG C C 174.894 0.300 1 422 40 40 ARG CA C 54.555 0.300 1 423 40 40 ARG CB C 34.225 0.300 1 424 40 40 ARG CG C 28.483 0.300 1 425 40 40 ARG CD C 43.388 0.300 1 426 40 40 ARG N N 126.222 0.300 1 427 40 40 ARG NE N 84.602 0.300 1 428 41 41 PHE H H 9.286 0.030 1 429 41 41 PHE HA H 5.268 0.030 1 430 41 41 PHE HB2 H 2.777 0.030 1 431 41 41 PHE HB3 H 2.777 0.030 1 432 41 41 PHE HD1 H 7.216 0.030 1 433 41 41 PHE HD2 H 7.216 0.030 1 434 41 41 PHE HE1 H 7.127 0.030 1 435 41 41 PHE HE2 H 7.127 0.030 1 436 41 41 PHE HZ H 7.194 0.030 1 437 41 41 PHE C C 172.725 0.300 1 438 41 41 PHE CA C 55.378 0.300 1 439 41 41 PHE CB C 41.753 0.300 1 440 41 41 PHE CD1 C 131.666 0.300 1 441 41 41 PHE CD2 C 131.666 0.300 1 442 41 41 PHE CE1 C 130.794 0.300 1 443 41 41 PHE CE2 C 130.794 0.300 1 444 41 41 PHE CZ C 129.753 0.300 1 445 41 41 PHE N N 125.249 0.300 1 446 42 42 ASP H H 9.044 0.030 1 447 42 42 ASP HA H 4.350 0.030 1 448 42 42 ASP HB2 H 2.259 0.030 2 449 42 42 ASP HB3 H 2.833 0.030 2 450 42 42 ASP C C 175.472 0.300 1 451 42 42 ASP CA C 53.517 0.300 1 452 42 42 ASP CB C 40.725 0.300 1 453 42 42 ASP N N 129.366 0.300 1 454 43 43 ILE H H 7.823 0.030 1 455 43 43 ILE HA H 2.813 0.030 1 456 43 43 ILE HB H 1.748 0.030 1 457 43 43 ILE HG12 H 1.741 0.030 2 458 43 43 ILE HG13 H 0.762 0.030 2 459 43 43 ILE HG2 H 0.773 0.030 1 460 43 43 ILE HD1 H 0.741 0.030 1 461 43 43 ILE C C 179.450 0.300 1 462 43 43 ILE CA C 65.562 0.300 1 463 43 43 ILE CB C 39.343 0.300 1 464 43 43 ILE CG1 C 28.806 0.300 1 465 43 43 ILE CG2 C 18.392 0.300 1 466 43 43 ILE CD1 C 14.678 0.300 1 467 43 43 ILE N N 125.925 0.300 1 468 44 44 ARG H H 8.537 0.030 1 469 44 44 ARG HA H 3.752 0.030 1 470 44 44 ARG HB2 H 1.874 0.030 2 471 44 44 ARG HB3 H 1.780 0.030 2 472 44 44 ARG HG2 H 1.599 0.030 2 473 44 44 ARG HG3 H 1.778 0.030 2 474 44 44 ARG HD2 H 3.191 0.030 1 475 44 44 ARG HD3 H 3.191 0.030 1 476 44 44 ARG HE H 7.237 0.030 1 477 44 44 ARG C C 177.701 0.300 1 478 44 44 ARG CA C 60.394 0.300 1 479 44 44 ARG CB C 29.699 0.300 1 480 44 44 ARG CG C 29.538 0.300 1 481 44 44 ARG CD C 43.284 0.300 1 482 44 44 ARG N N 118.762 0.300 1 483 44 44 ARG NE N 84.708 0.300 1 484 45 45 ALA H H 7.304 0.030 1 485 45 45 ALA HA H 4.176 0.030 1 486 45 45 ALA HB H 1.210 0.030 1 487 45 45 ALA C C 177.131 0.300 1 488 45 45 ALA CA C 52.051 0.300 1 489 45 45 ALA CB C 18.946 0.300 1 490 45 45 ALA N N 119.163 0.300 1 491 46 46 SER H H 7.015 0.030 1 492 46 46 SER HA H 4.281 0.030 1 493 46 46 SER HB2 H 3.999 0.030 2 494 46 46 SER HB3 H 4.448 0.030 2 495 46 46 SER C C 173.864 0.300 1 496 46 46 SER CA C 59.275 0.300 1 497 46 46 SER CB C 67.368 0.300 1 498 46 46 SER N N 114.465 0.300 1 499 47 47 SER H H 10.300 0.030 1 500 47 47 SER HA H 4.651 0.030 1 501 47 47 SER HB2 H 4.173 0.030 2 502 47 47 SER HB3 H 3.950 0.030 2 503 47 47 SER C C 175.532 0.300 1 504 47 47 SER CA C 57.872 0.300 1 505 47 47 SER CB C 62.406 0.300 1 506 47 47 SER N N 115.307 0.300 1 507 48 48 LEU H H 7.548 0.030 1 508 48 48 LEU HA H 4.319 0.030 1 509 48 48 LEU HB2 H 1.570 0.030 2 510 48 48 LEU HB3 H 1.239 0.030 2 511 48 48 LEU HG H 2.084 0.030 1 512 48 48 LEU HD1 H 0.950 0.030 2 513 48 48 LEU HD2 H 0.711 0.030 2 514 48 48 LEU C C 173.936 0.300 1 515 48 48 LEU CA C 53.765 0.300 1 516 48 48 LEU CB C 42.274 0.300 1 517 48 48 LEU CG C 26.926 0.300 1 518 48 48 LEU CD1 C 26.967 0.300 2 519 48 48 LEU CD2 C 23.184 0.300 2 520 48 48 LEU N N 121.545 0.300 1 521 49 49 PRO HA H 4.533 0.030 1 522 49 49 PRO HB2 H 2.619 0.030 2 523 49 49 PRO HB3 H 1.743 0.030 2 524 49 49 PRO HG2 H 2.135 0.030 2 525 49 49 PRO HG3 H 1.855 0.030 2 526 49 49 PRO HD2 H 3.964 0.030 2 527 49 49 PRO HD3 H 3.008 0.030 2 528 49 49 PRO C C 177.909 0.300 1 529 49 49 PRO CA C 62.588 0.300 1 530 49 49 PRO CB C 32.684 0.300 1 531 49 49 PRO CG C 27.971 0.300 1 532 49 49 PRO CD C 50.048 0.300 1 533 50 50 GLU H H 9.174 0.030 1 534 50 50 GLU HA H 3.879 0.030 1 535 50 50 GLU HB2 H 2.126 0.030 1 536 50 50 GLU HB3 H 2.126 0.030 1 537 50 50 GLU HG2 H 2.408 0.030 1 538 50 50 GLU HG3 H 2.408 0.030 1 539 50 50 GLU C C 177.909 0.300 1 540 50 50 GLU CA C 60.462 0.300 1 541 50 50 GLU CB C 29.204 0.300 1 542 50 50 GLU CG C 36.048 0.300 1 543 50 50 GLU N N 125.219 0.300 1 544 51 51 TYR H H 8.667 0.030 1 545 51 51 TYR HA H 4.337 0.030 1 546 51 51 TYR HB2 H 3.246 0.030 2 547 51 51 TYR HB3 H 2.754 0.030 2 548 51 51 TYR HD1 H 6.828 0.030 1 549 51 51 TYR HD2 H 6.828 0.030 1 550 51 51 TYR HE1 H 6.679 0.030 1 551 51 51 TYR HE2 H 6.679 0.030 1 552 51 51 TYR C C 177.980 0.300 1 553 51 51 TYR CA C 60.645 0.300 1 554 51 51 TYR CB C 38.265 0.300 1 555 51 51 TYR CD1 C 133.354 0.300 1 556 51 51 TYR CD2 C 133.354 0.300 1 557 51 51 TYR CE1 C 118.116 0.300 1 558 51 51 TYR CE2 C 118.116 0.300 1 559 51 51 TYR N N 115.895 0.300 1 560 52 52 TYR H H 7.173 0.030 1 561 52 52 TYR HA H 3.876 0.030 1 562 52 52 TYR HB2 H 3.288 0.030 2 563 52 52 TYR HB3 H 2.614 0.030 2 564 52 52 TYR HD1 H 6.849 0.030 1 565 52 52 TYR HD2 H 6.849 0.030 1 566 52 52 TYR HE1 H 6.842 0.030 1 567 52 52 TYR HE2 H 6.842 0.030 1 568 52 52 TYR C C 177.758 0.300 1 569 52 52 TYR CA C 61.161 0.300 1 570 52 52 TYR CB C 39.455 0.300 1 571 52 52 TYR CD1 C 131.383 0.300 1 572 52 52 TYR CD2 C 131.383 0.300 1 573 52 52 TYR CE1 C 119.119 0.300 1 574 52 52 TYR CE2 C 119.119 0.300 1 575 52 52 TYR N N 117.020 0.300 1 576 53 53 LYS H H 7.803 0.030 1 577 53 53 LYS HA H 3.504 0.030 1 578 53 53 LYS HB2 H 1.592 0.030 2 579 53 53 LYS HB3 H 1.977 0.030 2 580 53 53 LYS HG2 H 1.386 0.030 2 581 53 53 LYS HG3 H 0.950 0.030 2 582 53 53 LYS HD2 H 1.637 0.030 2 583 53 53 LYS HD3 H 1.580 0.030 2 584 53 53 LYS HE2 H 3.076 0.030 2 585 53 53 LYS HE3 H 3.183 0.030 2 586 53 53 LYS C C 177.634 0.300 1 587 53 53 LYS CA C 61.386 0.300 1 588 53 53 LYS CB C 32.972 0.300 1 589 53 53 LYS CG C 26.809 0.300 1 590 53 53 LYS CD C 30.611 0.300 1 591 53 53 LYS CE C 42.161 0.300 1 592 53 53 LYS N N 117.947 0.300 1 593 54 54 GLU H H 8.511 0.030 1 594 54 54 GLU HA H 3.826 0.030 1 595 54 54 GLU HB2 H 2.040 0.030 2 596 54 54 GLU HB3 H 1.965 0.030 2 597 54 54 GLU HG2 H 2.348 0.030 2 598 54 54 GLU HG3 H 2.197 0.030 2 599 54 54 GLU C C 179.743 0.300 1 600 54 54 GLU CA C 59.293 0.300 1 601 54 54 GLU CB C 29.369 0.300 1 602 54 54 GLU CG C 36.167 0.300 1 603 54 54 GLU N N 115.641 0.300 1 604 55 55 ARG H H 7.202 0.030 1 605 55 55 ARG HA H 3.968 0.030 1 606 55 55 ARG HB2 H 1.810 0.030 2 607 55 55 ARG HB3 H 1.587 0.030 2 608 55 55 ARG HG2 H 1.488 0.030 1 609 55 55 ARG HG3 H 1.488 0.030 1 610 55 55 ARG HD2 H 2.885 0.030 2 611 55 55 ARG HD3 H 3.002 0.030 2 612 55 55 ARG C C 179.284 0.300 1 613 55 55 ARG CA C 58.218 0.300 1 614 55 55 ARG CB C 30.138 0.300 1 615 55 55 ARG CG C 26.963 0.300 1 616 55 55 ARG CD C 42.683 0.300 1 617 55 55 ARG N N 116.875 0.300 1 618 56 56 LEU H H 8.032 0.030 1 619 56 56 LEU HA H 3.875 0.030 1 620 56 56 LEU HB2 H 1.947 0.030 2 621 56 56 LEU HB3 H 1.312 0.030 2 622 56 56 LEU HG H 1.801 0.030 1 623 56 56 LEU HD1 H 0.774 0.030 2 624 56 56 LEU HD2 H 0.795 0.030 2 625 56 56 LEU C C 178.063 0.300 1 626 56 56 LEU CA C 57.982 0.300 1 627 56 56 LEU CB C 42.595 0.300 1 628 56 56 LEU CG C 27.023 0.300 1 629 56 56 LEU CD1 C 24.518 0.300 2 630 56 56 LEU CD2 C 26.542 0.300 2 631 56 56 LEU N N 118.431 0.300 1 632 57 57 LEU H H 8.225 0.030 1 633 57 57 LEU HA H 4.090 0.030 1 634 57 57 LEU HB2 H 1.443 0.030 2 635 57 57 LEU HB3 H 1.758 0.030 2 636 57 57 LEU HG H 1.802 0.030 1 637 57 57 LEU HD1 H 0.745 0.030 2 638 57 57 LEU HD2 H 0.808 0.030 2 639 57 57 LEU C C 177.886 0.300 1 640 57 57 LEU CA C 56.489 0.300 1 641 57 57 LEU CB C 41.096 0.300 1 642 57 57 LEU CG C 27.099 0.300 1 643 57 57 LEU CD1 C 25.611 0.300 2 644 57 57 LEU CD2 C 23.397 0.300 2 645 57 57 LEU N N 115.523 0.300 1 646 58 58 ALA H H 7.251 0.030 1 647 58 58 ALA HA H 4.372 0.030 1 648 58 58 ALA HB H 1.426 0.030 1 649 58 58 ALA C C 177.531 0.300 1 650 58 58 ALA CA C 52.075 0.300 1 651 58 58 ALA CB C 19.478 0.300 1 652 58 58 ALA N N 119.157 0.300 1 653 59 59 ALA H H 7.099 0.030 1 654 59 59 ALA HA H 4.287 0.030 1 655 59 59 ALA HB H 1.530 0.030 1 656 59 59 ALA C C 176.896 0.300 1 657 59 59 ALA CA C 52.313 0.300 1 658 59 59 ALA CB C 20.532 0.300 1 659 59 59 ALA N N 120.957 0.300 1 660 60 60 SER H H 8.500 0.030 1 661 60 60 SER HA H 4.621 0.030 1 662 60 60 SER HB2 H 3.866 0.030 2 663 60 60 SER HB3 H 3.793 0.030 2 664 60 60 SER C C 173.705 0.300 1 665 60 60 SER CA C 57.040 0.300 1 666 60 60 SER CB C 62.985 0.300 1 667 60 60 SER N N 115.627 0.300 1 668 61 61 HIS H H 8.594 0.030 1 669 61 61 HIS HA H 4.521 0.030 1 670 61 61 HIS HB2 H 2.899 0.030 2 671 61 61 HIS HB3 H 2.667 0.030 2 672 61 61 HIS HD2 H 7.158 0.030 1 673 61 61 HIS HE1 H 7.210 0.030 1 674 61 61 HIS C C 176.160 0.300 1 675 61 61 HIS CA C 57.734 0.300 1 676 61 61 HIS CB C 34.315 0.300 1 677 61 61 HIS CD2 C 118.076 0.300 1 678 61 61 HIS CE1 C 137.863 0.300 1 679 61 61 HIS N N 126.378 0.300 1 680 62 62 HIS HA H 4.449 0.030 1 681 62 62 HIS HB2 H 3.212 0.030 2 682 62 62 HIS HB3 H 2.999 0.030 2 683 62 62 HIS HD2 H 6.839 0.030 1 684 62 62 HIS HE1 H 7.708 0.030 1 685 62 62 HIS CA C 59.144 0.300 1 686 62 62 HIS CB C 29.679 0.300 1 687 62 62 HIS CD2 C 120.173 0.300 1 688 62 62 HIS CE1 C 138.426 0.300 1 689 63 63 LEU H H 10.308 0.030 1 690 63 63 LEU HA H 4.554 0.030 1 691 63 63 LEU HB2 H 1.788 0.030 2 692 63 63 LEU HB3 H 1.619 0.030 2 693 63 63 LEU HG H 1.041 0.030 1 694 63 63 LEU HD1 H 0.931 0.030 2 695 63 63 LEU HD2 H 0.965 0.030 2 696 63 63 LEU CA C 55.089 0.300 1 697 63 63 LEU CB C 41.092 0.300 1 698 63 63 LEU CG C 26.335 0.300 1 699 63 63 LEU CD1 C 25.562 0.300 2 700 63 63 LEU CD2 C 22.524 0.300 2 701 63 63 LEU N N 122.940 0.300 1 702 64 64 ILE H H 7.758 0.030 1 703 64 64 ILE HA H 4.468 0.030 1 704 64 64 ILE HB H 1.897 0.030 1 705 64 64 ILE HG12 H 1.447 0.030 2 706 64 64 ILE HG13 H 0.659 0.030 2 707 64 64 ILE HG2 H 0.901 0.030 1 708 64 64 ILE HD1 H 0.722 0.030 1 709 64 64 ILE C C 176.204 0.300 1 710 64 64 ILE CA C 61.020 0.300 1 711 64 64 ILE CB C 38.331 0.300 1 712 64 64 ILE CG1 C 27.921 0.300 1 713 64 64 ILE CG2 C 17.388 0.300 1 714 64 64 ILE CD1 C 13.560 0.300 1 715 64 64 ILE N N 118.271 0.300 1 716 65 65 SER H H 9.049 0.030 1 717 65 65 SER HA H 4.635 0.030 1 718 65 65 SER HB2 H 4.156 0.030 2 719 65 65 SER HB3 H 4.414 0.030 2 720 65 65 SER C C 177.064 0.300 1 721 65 65 SER CA C 57.873 0.300 1 722 65 65 SER CB C 65.367 0.300 1 723 65 65 SER N N 123.910 0.300 1 724 66 66 SER HA H 4.279 0.030 1 725 66 66 SER HB2 H 3.966 0.030 2 726 66 66 SER HB3 H 4.020 0.030 2 727 66 66 SER C C 174.752 0.300 1 728 66 66 SER CA C 60.996 0.300 1 729 66 66 SER CB C 62.677 0.300 1 730 67 67 ASP H H 8.013 0.030 1 731 67 67 ASP HA H 4.745 0.030 1 732 67 67 ASP HB2 H 2.715 0.030 2 733 67 67 ASP HB3 H 2.606 0.030 2 734 67 67 ASP C C 176.059 0.300 1 735 67 67 ASP CA C 53.586 0.300 1 736 67 67 ASP CB C 40.397 0.300 1 737 67 67 ASP N N 117.492 0.300 1 738 68 68 GLY H H 8.197 0.030 1 739 68 68 GLY HA2 H 3.838 0.030 2 740 68 68 GLY HA3 H 3.493 0.030 2 741 68 68 GLY C C 172.833 0.300 1 742 68 68 GLY CA C 47.246 0.300 1 743 68 68 GLY N N 108.979 0.300 1 744 69 69 VAL H H 7.675 0.030 1 745 69 69 VAL HA H 4.621 0.030 1 746 69 69 VAL HB H 1.946 0.030 1 747 69 69 VAL HG1 H 0.637 0.030 2 748 69 69 VAL HG2 H 0.709 0.030 2 749 69 69 VAL C C 175.803 0.300 1 750 69 69 VAL CA C 60.745 0.300 1 751 69 69 VAL CB C 33.730 0.300 1 752 69 69 VAL CG1 C 21.240 0.300 2 753 69 69 VAL CG2 C 21.942 0.300 2 754 69 69 VAL N N 120.112 0.300 1 755 70 70 ILE H H 9.095 0.030 1 756 70 70 ILE HA H 4.794 0.030 1 757 70 70 ILE HB H 1.942 0.030 1 758 70 70 ILE HG12 H 1.835 0.030 2 759 70 70 ILE HG13 H 0.971 0.030 2 760 70 70 ILE HG2 H 0.794 0.030 1 761 70 70 ILE HD1 H 0.889 0.030 1 762 70 70 ILE C C 175.069 0.300 1 763 70 70 ILE CA C 61.419 0.300 1 764 70 70 ILE CB C 39.505 0.300 1 765 70 70 ILE CG1 C 28.844 0.300 1 766 70 70 ILE CG2 C 17.251 0.300 1 767 70 70 ILE CD1 C 13.488 0.300 1 768 70 70 ILE N N 128.715 0.300 1 769 71 71 VAL H H 7.945 0.030 1 770 71 71 VAL HA H 5.124 0.030 1 771 71 71 VAL HB H 1.946 0.030 1 772 71 71 VAL HG1 H 0.678 0.030 2 773 71 71 VAL HG2 H 0.914 0.030 2 774 71 71 VAL C C 175.337 0.300 1 775 71 71 VAL CA C 61.221 0.300 1 776 71 71 VAL CB C 33.813 0.300 1 777 71 71 VAL CG1 C 21.163 0.300 2 778 71 71 VAL CG2 C 21.483 0.300 2 779 71 71 VAL N N 127.208 0.300 1 780 72 72 ILE H H 9.058 0.030 1 781 72 72 ILE HA H 4.267 0.030 1 782 72 72 ILE HB H 1.589 0.030 1 783 72 72 ILE HG12 H 1.494 0.030 2 784 72 72 ILE HG13 H 1.036 0.030 2 785 72 72 ILE HG2 H 0.917 0.030 1 786 72 72 ILE HD1 H 0.775 0.030 1 787 72 72 ILE C C 173.781 0.300 1 788 72 72 ILE CA C 59.901 0.300 1 789 72 72 ILE CB C 42.587 0.300 1 790 72 72 ILE CG1 C 28.411 0.300 1 791 72 72 ILE CG2 C 17.344 0.300 1 792 72 72 ILE CD1 C 13.914 0.300 1 793 72 72 ILE N N 127.201 0.300 1 794 73 73 LYS H H 8.525 0.030 1 795 73 73 LYS HA H 5.153 0.030 1 796 73 73 LYS HB2 H 1.638 0.030 2 797 73 73 LYS HB3 H 1.583 0.030 2 798 73 73 LYS HG2 H 1.164 0.030 2 799 73 73 LYS HG3 H 0.825 0.030 2 800 73 73 LYS HD2 H 1.521 0.030 1 801 73 73 LYS HD3 H 1.521 0.030 1 802 73 73 LYS HE2 H 2.655 0.030 2 803 73 73 LYS HE3 H 2.724 0.030 2 804 73 73 LYS C C 175.388 0.300 1 805 73 73 LYS CA C 54.793 0.300 1 806 73 73 LYS CB C 34.184 0.300 1 807 73 73 LYS CG C 25.134 0.300 1 808 73 73 LYS CD C 29.530 0.300 1 809 73 73 LYS CE C 41.869 0.300 1 810 73 73 LYS N N 126.670 0.300 1 811 74 74 ALA H H 9.188 0.030 1 812 74 74 ALA HA H 4.824 0.030 1 813 74 74 ALA HB H 1.433 0.030 1 814 74 74 ALA C C 175.266 0.300 1 815 74 74 ALA CA C 51.728 0.300 1 816 74 74 ALA CB C 22.358 0.300 1 817 74 74 ALA N N 128.778 0.300 1 818 75 75 GLN H H 8.666 0.030 1 819 75 75 GLN HA H 4.809 0.030 1 820 75 75 GLN HB2 H 2.151 0.030 2 821 75 75 GLN HB3 H 1.869 0.030 2 822 75 75 GLN HG2 H 2.156 0.030 2 823 75 75 GLN HG3 H 2.097 0.030 2 824 75 75 GLN HE21 H 6.795 0.030 2 825 75 75 GLN HE22 H 7.561 0.030 2 826 75 75 GLN C C 174.926 0.300 1 827 75 75 GLN CA C 54.156 0.300 1 828 75 75 GLN CB C 30.752 0.300 1 829 75 75 GLN CG C 32.602 0.300 1 830 75 75 GLN N N 120.213 0.300 1 831 75 75 GLN NE2 N 111.673 0.300 1 832 76 76 GLU H H 8.438 0.030 1 833 76 76 GLU HA H 3.906 0.030 1 834 76 76 GLU HB2 H 1.588 0.030 2 835 76 76 GLU HB3 H 1.475 0.030 2 836 76 76 GLU HG2 H 1.999 0.030 1 837 76 76 GLU HG3 H 1.999 0.030 1 838 76 76 GLU C C 176.812 0.300 1 839 76 76 GLU CA C 59.062 0.300 1 840 76 76 GLU CB C 30.114 0.300 1 841 76 76 GLU CG C 36.770 0.300 1 842 76 76 GLU N N 121.718 0.300 1 843 77 77 TYR H H 8.844 0.030 1 844 77 77 TYR HA H 4.818 0.030 1 845 77 77 TYR HB2 H 3.240 0.030 2 846 77 77 TYR HB3 H 2.542 0.030 2 847 77 77 TYR HD1 H 7.128 0.030 1 848 77 77 TYR HD2 H 7.128 0.030 1 849 77 77 TYR HE1 H 6.764 0.030 1 850 77 77 TYR HE2 H 6.764 0.030 1 851 77 77 TYR C C 176.893 0.300 1 852 77 77 TYR CA C 57.025 0.300 1 853 77 77 TYR CB C 40.317 0.300 1 854 77 77 TYR CD1 C 133.121 0.300 1 855 77 77 TYR CD2 C 133.121 0.300 1 856 77 77 TYR CE1 C 118.270 0.300 1 857 77 77 TYR CE2 C 118.270 0.300 1 858 77 77 TYR N N 117.440 0.300 1 859 78 78 ARG HA H 4.343 0.030 1 860 78 78 ARG HB2 H 2.014 0.030 2 861 78 78 ARG HB3 H 1.865 0.030 2 862 78 78 ARG HG2 H 1.681 0.030 1 863 78 78 ARG HG3 H 1.681 0.030 1 864 78 78 ARG HD2 H 3.212 0.030 1 865 78 78 ARG HD3 H 3.212 0.030 1 866 78 78 ARG C C 175.490 0.300 1 867 78 78 ARG CA C 56.883 0.300 1 868 78 78 ARG CB C 29.974 0.300 1 869 78 78 ARG CG C 27.270 0.300 1 870 78 78 ARG CD C 43.267 0.300 1 871 79 79 SER H H 7.141 0.030 1 872 79 79 SER HA H 4.834 0.030 1 873 79 79 SER HB2 H 3.736 0.030 2 874 79 79 SER HB3 H 4.227 0.030 2 875 79 79 SER C C 174.107 0.300 1 876 79 79 SER CA C 55.750 0.300 1 877 79 79 SER CB C 66.188 0.300 1 878 79 79 SER N N 111.089 0.300 1 879 80 80 GLN H H 9.390 0.030 1 880 80 80 GLN HA H 4.289 0.030 1 881 80 80 GLN HB2 H 2.101 0.030 2 882 80 80 GLN HB3 H 2.030 0.030 2 883 80 80 GLN HG2 H 2.238 0.030 2 884 80 80 GLN HG3 H 2.422 0.030 2 885 80 80 GLN HE21 H 6.896 0.030 2 886 80 80 GLN HE22 H 7.574 0.030 2 887 80 80 GLN C C 178.077 0.300 1 888 80 80 GLN CA C 59.364 0.300 1 889 80 80 GLN CB C 29.119 0.300 1 890 80 80 GLN CG C 34.542 0.300 1 891 80 80 GLN N N 125.448 0.300 1 892 80 80 GLN NE2 N 111.560 0.300 1 893 81 81 GLU H H 8.939 0.030 1 894 81 81 GLU HA H 3.954 0.030 1 895 81 81 GLU HB2 H 2.005 0.030 2 896 81 81 GLU HB3 H 1.902 0.030 2 897 81 81 GLU HG2 H 2.341 0.030 2 898 81 81 GLU HG3 H 2.258 0.030 2 899 81 81 GLU C C 179.294 0.300 1 900 81 81 GLU CA C 60.249 0.300 1 901 81 81 GLU CB C 28.867 0.300 1 902 81 81 GLU CG C 36.540 0.300 1 903 81 81 GLU N N 118.906 0.300 1 904 82 82 LEU H H 7.479 0.030 1 905 82 82 LEU HA H 4.010 0.030 1 906 82 82 LEU HB2 H 1.591 0.030 2 907 82 82 LEU HB3 H 0.924 0.030 2 908 82 82 LEU HG H 1.467 0.030 1 909 82 82 LEU HD1 H 0.790 0.030 2 910 82 82 LEU HD2 H 0.623 0.030 2 911 82 82 LEU C C 180.617 0.300 1 912 82 82 LEU CA C 57.273 0.300 1 913 82 82 LEU CB C 41.456 0.300 1 914 82 82 LEU CG C 27.095 0.300 1 915 82 82 LEU CD1 C 25.450 0.300 2 916 82 82 LEU CD2 C 22.175 0.300 2 917 82 82 LEU N N 118.747 0.300 1 918 83 83 ASN H H 7.961 0.030 1 919 83 83 ASN HA H 4.814 0.030 1 920 83 83 ASN HB2 H 2.822 0.030 1 921 83 83 ASN HB3 H 2.822 0.030 1 922 83 83 ASN HD21 H 6.842 0.030 2 923 83 83 ASN HD22 H 7.533 0.030 2 924 83 83 ASN C C 176.820 0.300 1 925 83 83 ASN CA C 56.494 0.300 1 926 83 83 ASN CB C 37.496 0.300 1 927 83 83 ASN N N 119.014 0.300 1 928 83 83 ASN ND2 N 115.253 0.300 1 929 84 84 ARG H H 8.910 0.030 1 930 84 84 ARG HA H 3.796 0.030 1 931 84 84 ARG HB2 H 1.999 0.030 2 932 84 84 ARG HB3 H 1.827 0.030 2 933 84 84 ARG HG2 H 1.561 0.030 2 934 84 84 ARG HG3 H 1.446 0.030 2 935 84 84 ARG HD2 H 3.212 0.030 1 936 84 84 ARG HD3 H 3.212 0.030 1 937 84 84 ARG HE H 7.401 0.030 1 938 84 84 ARG C C 177.303 0.300 1 939 84 84 ARG CA C 60.635 0.300 1 940 84 84 ARG CB C 29.823 0.300 1 941 84 84 ARG CG C 28.190 0.300 1 942 84 84 ARG CD C 43.267 0.300 1 943 84 84 ARG N N 123.267 0.300 1 944 84 84 ARG NE N 83.850 0.300 1 945 85 85 GLU H H 7.713 0.030 1 946 85 85 GLU HA H 3.916 0.030 1 947 85 85 GLU HB2 H 2.030 0.030 1 948 85 85 GLU HB3 H 2.030 0.030 1 949 85 85 GLU HG2 H 2.371 0.030 2 950 85 85 GLU HG3 H 2.218 0.030 2 951 85 85 GLU C C 179.352 0.300 1 952 85 85 GLU CA C 59.293 0.300 1 953 85 85 GLU CB C 29.534 0.300 1 954 85 85 GLU CG C 36.236 0.300 1 955 85 85 GLU N N 117.163 0.300 1 956 86 86 ALA H H 7.939 0.030 1 957 86 86 ALA HA H 4.260 0.030 1 958 86 86 ALA HB H 1.679 0.030 1 959 86 86 ALA C C 180.191 0.300 1 960 86 86 ALA CA C 54.867 0.300 1 961 86 86 ALA CB C 18.781 0.300 1 962 86 86 ALA N N 121.835 0.300 1 963 87 87 ALA H H 8.436 0.030 1 964 87 87 ALA HA H 3.900 0.030 1 965 87 87 ALA HB H 1.374 0.030 1 966 87 87 ALA C C 178.910 0.300 1 967 87 87 ALA CA C 55.361 0.300 1 968 87 87 ALA CB C 17.963 0.300 1 969 87 87 ALA N N 121.964 0.300 1 970 88 88 LEU H H 7.989 0.030 1 971 88 88 LEU HA H 3.744 0.030 1 972 88 88 LEU HB2 H 1.769 0.030 2 973 88 88 LEU HB3 H 1.401 0.030 2 974 88 88 LEU HG H 1.637 0.030 1 975 88 88 LEU HD1 H 0.724 0.030 2 976 88 88 LEU HD2 H 0.789 0.030 2 977 88 88 LEU C C 178.566 0.300 1 978 88 88 LEU CA C 57.911 0.300 1 979 88 88 LEU CB C 41.838 0.300 1 980 88 88 LEU CG C 27.329 0.300 1 981 88 88 LEU CD1 C 23.813 0.300 2 982 88 88 LEU CD2 C 25.285 0.300 2 983 88 88 LEU N N 117.351 0.300 1 984 89 89 ALA H H 8.152 0.030 1 985 89 89 ALA HA H 4.037 0.030 1 986 89 89 ALA HB H 1.489 0.030 1 987 89 89 ALA C C 181.475 0.300 1 988 89 89 ALA CA C 55.042 0.300 1 989 89 89 ALA CB C 17.730 0.300 1 990 89 89 ALA N N 120.564 0.300 1 991 90 90 ARG H H 8.136 0.030 1 992 90 90 ARG HA H 4.075 0.030 1 993 90 90 ARG HB2 H 1.970 0.030 1 994 90 90 ARG HB3 H 1.970 0.030 1 995 90 90 ARG HG2 H 1.856 0.030 2 996 90 90 ARG HG3 H 1.727 0.030 2 997 90 90 ARG HD2 H 3.201 0.030 2 998 90 90 ARG HD3 H 3.156 0.030 2 999 90 90 ARG C C 178.588 0.300 1 1000 90 90 ARG CA C 58.920 0.300 1 1001 90 90 ARG CB C 29.946 0.300 1 1002 90 90 ARG CG C 27.413 0.300 1 1003 90 90 ARG CD C 43.849 0.300 1 1004 90 90 ARG N N 119.667 0.300 1 1005 91 91 LEU H H 7.985 0.030 1 1006 91 91 LEU HA H 3.812 0.030 1 1007 91 91 LEU HB2 H 2.085 0.030 2 1008 91 91 LEU HB3 H 1.355 0.030 2 1009 91 91 LEU HG H 1.187 0.030 1 1010 91 91 LEU HD1 H 0.690 0.030 2 1011 91 91 LEU HD2 H 0.460 0.030 2 1012 91 91 LEU C C 177.575 0.300 1 1013 91 91 LEU CA C 58.247 0.300 1 1014 91 91 LEU CB C 41.222 0.300 1 1015 91 91 LEU CG C 26.860 0.300 1 1016 91 91 LEU CD1 C 23.648 0.300 2 1017 91 91 LEU CD2 C 26.286 0.300 2 1018 91 91 LEU N N 121.942 0.300 1 1019 92 92 VAL H H 8.136 0.030 1 1020 92 92 VAL HA H 3.191 0.030 1 1021 92 92 VAL HB H 1.995 0.030 1 1022 92 92 VAL HG1 H 0.954 0.030 2 1023 92 92 VAL HG2 H 0.903 0.030 2 1024 92 92 VAL C C 177.550 0.300 1 1025 92 92 VAL CA C 67.481 0.300 1 1026 92 92 VAL CB C 32.002 0.300 1 1027 92 92 VAL CG1 C 21.467 0.300 2 1028 92 92 VAL CG2 C 23.083 0.300 2 1029 92 92 VAL N N 117.831 0.300 1 1030 93 93 ALA H H 7.980 0.030 1 1031 93 93 ALA HA H 4.040 0.030 1 1032 93 93 ALA HB H 1.481 0.030 1 1033 93 93 ALA C C 180.665 0.300 1 1034 93 93 ALA CA C 55.306 0.300 1 1035 93 93 ALA CB C 18.234 0.300 1 1036 93 93 ALA N N 119.709 0.300 1 1037 94 94 MET H H 8.119 0.030 1 1038 94 94 MET HA H 4.193 0.030 1 1039 94 94 MET HB2 H 2.034 0.030 2 1040 94 94 MET HB3 H 1.997 0.030 2 1041 94 94 MET HG2 H 2.348 0.030 2 1042 94 94 MET HG3 H 2.314 0.030 2 1043 94 94 MET HE H 1.319 0.030 1 1044 94 94 MET C C 177.606 0.300 1 1045 94 94 MET CA C 58.779 0.300 1 1046 94 94 MET CB C 32.250 0.300 1 1047 94 94 MET CG C 31.593 0.300 1 1048 94 94 MET CE C 17.084 0.300 1 1049 94 94 MET N N 117.983 0.300 1 1050 95 95 ILE H H 8.183 0.030 1 1051 95 95 ILE HA H 3.512 0.030 1 1052 95 95 ILE HB H 1.822 0.030 1 1053 95 95 ILE HG12 H 1.893 0.030 2 1054 95 95 ILE HG13 H 0.842 0.030 2 1055 95 95 ILE HG2 H 0.875 0.030 1 1056 95 95 ILE HD1 H 0.530 0.030 1 1057 95 95 ILE C C 179.533 0.300 1 1058 95 95 ILE CA C 66.186 0.300 1 1059 95 95 ILE CB C 37.352 0.300 1 1060 95 95 ILE CG1 C 29.153 0.300 1 1061 95 95 ILE CG2 C 17.662 0.300 1 1062 95 95 ILE CD1 C 13.191 0.300 1 1063 95 95 ILE N N 119.395 0.300 1 1064 96 96 LYS H H 8.490 0.030 1 1065 96 96 LYS HA H 3.778 0.030 1 1066 96 96 LYS HB2 H 1.863 0.030 1 1067 96 96 LYS HB3 H 1.863 0.030 1 1068 96 96 LYS HG2 H 1.666 0.030 2 1069 96 96 LYS HG3 H 1.370 0.030 2 1070 96 96 LYS HD2 H 1.660 0.030 2 1071 96 96 LYS HD3 H 1.714 0.030 2 1072 96 96 LYS HE2 H 3.000 0.030 2 1073 96 96 LYS HE3 H 2.914 0.030 2 1074 96 96 LYS C C 178.852 0.300 1 1075 96 96 LYS CA C 60.639 0.300 1 1076 96 96 LYS CB C 32.373 0.300 1 1077 96 96 LYS CG C 25.901 0.300 1 1078 96 96 LYS CD C 29.673 0.300 1 1079 96 96 LYS CE C 41.997 0.300 1 1080 96 96 LYS N N 120.998 0.300 1 1081 97 97 GLU H H 8.211 0.030 1 1082 97 97 GLU HA H 3.998 0.030 1 1083 97 97 GLU HB2 H 2.223 0.030 2 1084 97 97 GLU HB3 H 2.121 0.030 2 1085 97 97 GLU HG2 H 2.357 0.030 2 1086 97 97 GLU HG3 H 2.237 0.030 2 1087 97 97 GLU C C 179.068 0.300 1 1088 97 97 GLU CA C 59.413 0.300 1 1089 97 97 GLU CB C 29.791 0.300 1 1090 97 97 GLU CG C 35.999 0.300 1 1091 97 97 GLU N N 119.575 0.300 1 1092 98 98 LEU H H 7.951 0.030 1 1093 98 98 LEU HA H 4.305 0.030 1 1094 98 98 LEU HB2 H 1.734 0.030 2 1095 98 98 LEU HB3 H 1.380 0.030 2 1096 98 98 LEU HG H 1.932 0.030 1 1097 98 98 LEU HD1 H 0.936 0.030 2 1098 98 98 LEU HD2 H 0.652 0.030 2 1099 98 98 LEU C C 177.950 0.300 1 1100 98 98 LEU CA C 56.175 0.300 1 1101 98 98 LEU CB C 42.947 0.300 1 1102 98 98 LEU CG C 27.095 0.300 1 1103 98 98 LEU CD1 C 22.679 0.300 2 1104 98 98 LEU CD2 C 25.925 0.300 2 1105 98 98 LEU N N 115.294 0.300 1 1106 99 99 THR H H 7.444 0.030 1 1107 99 99 THR HA H 4.235 0.030 1 1108 99 99 THR HB H 3.961 0.030 1 1109 99 99 THR HG2 H 0.921 0.030 1 1110 99 99 THR C C 174.226 0.300 1 1111 99 99 THR CA C 61.606 0.300 1 1112 99 99 THR CB C 69.638 0.300 1 1113 99 99 THR CG2 C 21.407 0.300 1 1114 99 99 THR N N 125.508 0.300 1 1115 100 100 THR H H 7.313 0.030 1 1116 100 100 THR HA H 4.320 0.030 1 1117 100 100 THR HB H 4.219 0.030 1 1118 100 100 THR HG2 H 1.268 0.030 1 1119 100 100 THR C C 174.251 0.300 1 1120 100 100 THR CA C 62.876 0.300 1 1121 100 100 THR CB C 69.963 0.300 1 1122 100 100 THR CG2 C 21.189 0.300 1 1123 100 100 THR N N 116.774 0.300 1 1124 101 101 GLU H H 8.596 0.030 1 1125 101 101 GLU HA H 4.284 0.030 1 1126 101 101 GLU HB2 H 2.036 0.030 2 1127 101 101 GLU HB3 H 1.953 0.030 2 1128 101 101 GLU HG2 H 2.289 0.030 1 1129 101 101 GLU HG3 H 2.289 0.030 1 1130 101 101 GLU C C 176.340 0.300 1 1131 101 101 GLU CA C 56.635 0.300 1 1132 101 101 GLU CB C 30.358 0.300 1 1133 101 101 GLU CG C 36.250 0.300 1 1134 101 101 GLU N N 125.589 0.300 1 1135 102 102 LYS H H 8.497 0.030 1 1136 102 102 LYS HA H 4.273 0.030 1 1137 102 102 LYS HB2 H 1.800 0.030 2 1138 102 102 LYS HB3 H 1.724 0.030 2 1139 102 102 LYS HG2 H 1.429 0.030 2 1140 102 102 LYS HG3 H 1.393 0.030 2 1141 102 102 LYS HE2 H 2.974 0.030 1 1142 102 102 LYS HE3 H 2.974 0.030 1 1143 102 102 LYS C C 176.540 0.300 1 1144 102 102 LYS CA C 56.547 0.300 1 1145 102 102 LYS CB C 32.868 0.300 1 1146 102 102 LYS CG C 24.804 0.300 1 1147 102 102 LYS CE C 42.162 0.300 1 1148 102 102 LYS N N 123.846 0.300 1 1149 103 103 LYS H H 8.338 0.030 1 1150 103 103 LYS HA H 4.281 0.030 1 1151 103 103 LYS HB2 H 1.787 0.030 2 1152 103 103 LYS HB3 H 1.735 0.030 2 1153 103 103 LYS HG2 H 1.433 0.030 2 1154 103 103 LYS HG3 H 1.382 0.030 2 1155 103 103 LYS HD2 H 1.661 0.030 1 1156 103 103 LYS HD3 H 1.661 0.030 1 1157 103 103 LYS HE2 H 2.974 0.030 1 1158 103 103 LYS HE3 H 2.974 0.030 1 1159 103 103 LYS C C 176.115 0.300 1 1160 103 103 LYS CA C 56.157 0.300 1 1161 103 103 LYS CB C 33.032 0.300 1 1162 103 103 LYS CG C 24.724 0.300 1 1163 103 103 LYS CD C 28.970 0.300 1 1164 103 103 LYS CE C 42.055 0.300 1 1165 103 103 LYS N N 122.552 0.300 1 1166 104 104 ALA H H 8.306 0.030 1 1167 104 104 ALA HA H 4.274 0.030 1 1168 104 104 ALA HB H 1.353 0.030 1 1169 104 104 ALA C C 177.493 0.300 1 1170 104 104 ALA CA C 52.313 0.300 1 1171 104 104 ALA CB C 19.249 0.300 1 1172 104 104 ALA N N 125.394 0.300 1 1173 105 105 ARG H H 8.327 0.030 1 1174 105 105 ARG HA H 4.288 0.030 1 1175 105 105 ARG HB2 H 1.792 0.030 2 1176 105 105 ARG HB3 H 1.724 0.030 2 1177 105 105 ARG HG2 H 1.624 0.030 2 1178 105 105 ARG HG3 H 1.583 0.030 2 1179 105 105 ARG HD2 H 3.157 0.030 1 1180 105 105 ARG HD3 H 3.157 0.030 1 1181 105 105 ARG C C 176.060 0.300 1 1182 105 105 ARG CA C 55.926 0.300 1 1183 105 105 ARG CB C 30.933 0.300 1 1184 105 105 ARG CG C 27.120 0.300 1 1185 105 105 ARG CD C 43.465 0.300 1 1186 105 105 ARG N N 121.050 0.300 1 1187 106 106 ARG H H 8.408 0.030 1 1188 106 106 ARG HA H 4.587 0.030 1 1189 106 106 ARG HB2 H 1.817 0.030 2 1190 106 106 ARG HB3 H 1.706 0.030 2 1191 106 106 ARG HG2 H 1.641 0.030 1 1192 106 106 ARG HG3 H 1.641 0.030 1 1193 106 106 ARG HD2 H 3.177 0.030 2 1194 106 106 ARG HD3 H 3.165 0.030 2 1195 106 106 ARG C C 174.205 0.300 1 1196 106 106 ARG CA C 53.907 0.300 1 1197 106 106 ARG CB C 30.205 0.300 1 1198 106 106 ARG CG C 26.860 0.300 1 1199 106 106 ARG CD C 43.363 0.300 1 1200 106 106 ARG N N 123.882 0.300 1 1201 107 107 PRO HA H 4.470 0.030 1 1202 107 107 PRO HB2 H 1.891 0.030 2 1203 107 107 PRO HB3 H 2.278 0.030 2 1204 107 107 PRO HG2 H 1.995 0.030 1 1205 107 107 PRO HG3 H 1.995 0.030 1 1206 107 107 PRO HD2 H 3.791 0.030 2 1207 107 107 PRO HD3 H 3.617 0.030 2 1208 107 107 PRO C C 176.976 0.300 1 1209 107 107 PRO CA C 63.128 0.300 1 1210 107 107 PRO CB C 32.176 0.300 1 1211 107 107 PRO CG C 27.332 0.300 1 1212 107 107 PRO CD C 50.710 0.300 1 1213 108 108 THR H H 8.310 0.030 1 1214 108 108 THR HA H 4.288 0.030 1 1215 108 108 THR HB H 4.200 0.030 1 1216 108 108 THR HG2 H 1.192 0.030 1 1217 108 108 THR C C 174.533 0.300 1 1218 108 108 THR CA C 61.932 0.300 1 1219 108 108 THR CB C 70.060 0.300 1 1220 108 108 THR CG2 C 21.739 0.300 1 1221 108 108 THR N N 115.242 0.300 1 1222 109 109 ARG H H 8.391 0.030 1 1223 109 109 ARG HA H 4.402 0.030 1 1224 109 109 ARG HB2 H 1.857 0.030 2 1225 109 109 ARG HB3 H 1.753 0.030 2 1226 109 109 ARG HG2 H 1.611 0.030 1 1227 109 109 ARG HG3 H 1.611 0.030 1 1228 109 109 ARG HD2 H 3.150 0.030 1 1229 109 109 ARG HD3 H 3.150 0.030 1 1230 109 109 ARG C C 176.007 0.300 1 1231 109 109 ARG CA C 55.998 0.300 1 1232 109 109 ARG CB C 30.893 0.300 1 1233 109 109 ARG CG C 27.045 0.300 1 1234 109 109 ARG CD C 43.375 0.300 1 1235 109 109 ARG N N 123.306 0.300 1 1236 110 110 SER H H 8.391 0.030 1 1237 110 110 SER HA H 4.484 0.030 1 1238 110 110 SER HB2 H 3.839 0.030 1 1239 110 110 SER HB3 H 3.839 0.030 1 1240 110 110 SER C C 174.352 0.300 1 1241 110 110 SER CA C 58.164 0.300 1 1242 110 110 SER CB C 63.893 0.300 1 1243 110 110 SER N N 117.327 0.300 1 1244 111 111 GLY H H 8.262 0.030 1 1245 111 111 GLY HA2 H 4.104 0.030 1 1246 111 111 GLY HA3 H 4.104 0.030 1 1247 111 111 GLY C C 171.859 0.300 1 1248 111 111 GLY CA C 44.660 0.300 1 1249 111 111 GLY N N 110.689 0.300 1 1250 112 112 PRO HA H 4.444 0.030 1 1251 112 112 PRO HB2 H 1.950 0.030 2 1252 112 112 PRO HB3 H 2.272 0.030 2 1253 112 112 PRO HG2 H 1.987 0.030 1 1254 112 112 PRO HG3 H 1.987 0.030 1 1255 112 112 PRO HD2 H 3.616 0.030 2 1256 112 112 PRO HD3 H 3.573 0.030 2 1257 112 112 PRO C C 177.446 0.300 1 1258 112 112 PRO CA C 63.403 0.300 1 1259 112 112 PRO CB C 32.251 0.300 1 1260 112 112 PRO CG C 27.129 0.300 1 1261 112 112 PRO CD C 49.767 0.300 1 1262 113 113 SER H H 8.535 0.030 1 1263 113 113 SER HA H 4.479 0.030 1 1264 113 113 SER HB2 H 3.840 0.030 1 1265 113 113 SER HB3 H 3.840 0.030 1 1266 113 113 SER C C 174.725 0.300 1 1267 113 113 SER CA C 58.393 0.300 1 1268 113 113 SER CB C 63.893 0.300 1 1269 113 113 SER N N 116.204 0.300 1 1270 114 114 SER H H 8.326 0.030 1 1271 114 114 SER HA H 4.427 0.030 1 1272 114 114 SER HB2 H 3.900 0.030 2 1273 114 114 SER HB3 H 3.839 0.030 2 1274 114 114 SER C C 175.021 0.300 1 1275 114 114 SER CA C 58.638 0.300 1 1276 114 114 SER CB C 63.887 0.300 1 1277 114 114 SER N N 117.464 0.300 1 1278 115 115 GLY H H 8.401 0.030 1 1279 115 115 GLY HA2 H 3.949 0.030 1 1280 115 115 GLY HA3 H 3.949 0.030 1 1281 115 115 GLY C C 174.124 0.300 1 1282 115 115 GLY CA C 45.439 0.300 1 1283 115 115 GLY N N 110.595 0.300 1 1284 116 116 GLU H H 8.239 0.030 1 1285 116 116 GLU HA H 4.220 0.030 1 1286 116 116 GLU HB2 H 2.000 0.030 2 1287 116 116 GLU HB3 H 1.882 0.030 2 1288 116 116 GLU HG2 H 2.197 0.030 1 1289 116 116 GLU HG3 H 2.197 0.030 1 1290 116 116 GLU C C 176.125 0.300 1 1291 116 116 GLU CA C 56.629 0.300 1 1292 116 116 GLU CB C 30.316 0.300 1 1293 116 116 GLU CG C 36.348 0.300 1 1294 116 116 GLU N N 120.336 0.300 1 1295 117 117 ASN H H 8.448 0.030 1 1296 117 117 ASN HA H 4.595 0.030 1 1297 117 117 ASN HB2 H 2.728 0.030 2 1298 117 117 ASN HB3 H 2.670 0.030 2 1299 117 117 ASN HD21 H 6.883 0.030 2 1300 117 117 ASN HD22 H 7.525 0.030 2 1301 117 117 ASN C C 174.808 0.300 1 1302 117 117 ASN CA C 53.269 0.300 1 1303 117 117 ASN CB C 38.704 0.300 1 1304 117 117 ASN N N 119.274 0.300 1 1305 117 117 ASN ND2 N 112.921 0.300 1 1306 118 118 LEU H H 8.048 0.030 1 1307 118 118 LEU HA H 4.179 0.030 1 1308 118 118 LEU HB2 H 1.394 0.030 2 1309 118 118 LEU HB3 H 1.258 0.030 2 1310 118 118 LEU HG H 1.402 0.030 1 1311 118 118 LEU HD1 H 0.822 0.030 2 1312 118 118 LEU HD2 H 0.748 0.030 2 1313 118 118 LEU C C 176.698 0.300 1 1314 118 118 LEU CA C 55.224 0.300 1 1315 118 118 LEU CB C 42.336 0.300 1 1316 118 118 LEU CG C 26.917 0.300 1 1317 118 118 LEU CD1 C 24.938 0.300 2 1318 118 118 LEU CD2 C 23.318 0.300 2 1319 118 118 LEU N N 122.037 0.300 1 1320 119 119 TYR H H 7.975 0.030 1 1321 119 119 TYR HA H 4.486 0.030 1 1322 119 119 TYR HB2 H 2.919 0.030 2 1323 119 119 TYR HB3 H 2.777 0.030 2 1324 119 119 TYR HD1 H 6.991 0.030 1 1325 119 119 TYR HD2 H 6.991 0.030 1 1326 119 119 TYR HE1 H 6.749 0.030 1 1327 119 119 TYR HE2 H 6.749 0.030 1 1328 119 119 TYR C C 175.201 0.300 1 1329 119 119 TYR CA C 57.610 0.300 1 1330 119 119 TYR CB C 38.821 0.300 1 1331 119 119 TYR CD1 C 133.146 0.300 1 1332 119 119 TYR CD2 C 133.146 0.300 1 1333 119 119 TYR CE1 C 118.269 0.300 1 1334 119 119 TYR CE2 C 118.269 0.300 1 1335 119 119 TYR N N 119.525 0.300 1 1336 120 120 PHE H H 8.000 0.030 1 1337 120 120 PHE HA H 4.574 0.030 1 1338 120 120 PHE HB2 H 3.125 0.030 2 1339 120 120 PHE HB3 H 2.931 0.030 2 1340 120 120 PHE HD1 H 7.190 0.030 1 1341 120 120 PHE HD2 H 7.190 0.030 1 1342 120 120 PHE HE1 H 7.299 0.030 1 1343 120 120 PHE HE2 H 7.299 0.030 1 1344 120 120 PHE HZ H 7.243 0.030 1 1345 120 120 PHE C C 174.457 0.300 1 1346 120 120 PHE CA C 57.557 0.300 1 1347 120 120 PHE CB C 39.664 0.300 1 1348 120 120 PHE CD1 C 131.926 0.300 1 1349 120 120 PHE CD2 C 131.926 0.300 1 1350 120 120 PHE CE1 C 131.652 0.300 1 1351 120 120 PHE CE2 C 131.652 0.300 1 1352 120 120 PHE CZ C 129.767 0.300 1 1353 120 120 PHE N N 121.291 0.300 1 1354 121 121 GLN H H 7.758 0.030 1 1355 121 121 GLN HA H 4.087 0.030 1 1356 121 121 GLN HB2 H 2.043 0.030 2 1357 121 121 GLN HB3 H 1.872 0.030 2 1358 121 121 GLN HG2 H 2.210 0.030 1 1359 121 121 GLN HG3 H 2.210 0.030 1 1360 121 121 GLN HE21 H 6.854 0.030 2 1361 121 121 GLN HE22 H 7.489 0.030 2 1362 121 121 GLN C C 180.191 0.300 1 1363 121 121 GLN CA C 57.255 0.300 1 1364 121 121 GLN CB C 30.591 0.300 1 1365 121 121 GLN CG C 34.276 0.300 1 1366 121 121 GLN N N 126.042 0.300 1 1367 121 121 GLN NE2 N 112.430 0.300 1 stop_ save_