data_36014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Pin1-PPIase (S138A) mutant ; _BMRB_accession_number 36014 _BMRB_flat_file_name bmr36014.str _Entry_type original _Submission_date 2016-08-02 _Accession_date 2016-11-01 _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 Tochio N. . . 2 Wang J. . . 3 Tate S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 698 "13C chemical shifts" 510 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-13 update BMRB 'update entry citation' 2017-08-07 original author 'original release' stop_ _Original_release_date 2016-11-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic Allostery Modulates Catalytic Activity by Modifying the Hydrogen Bonding Network in the Catalytic Site of Human Pin1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28617332 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Jing . . 2 Kawasaki Ryosuke . . 3 Uewaki Jun-Ichi I. . 4 Rashid Arif . . 5 Tochio Naoya . . 6 Tate Shin-Ichi I. . stop_ _Journal_abbreviation Molecules _Journal_name_full 'Molecules (Basel, Switzerland)' _Journal_volume 22 _Journal_issue 6 _Journal_ISSN 1420-3049 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E992 _Page_last E992 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (E.C.5.2.1.8)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13105.732 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSHMEPARVRCSHLLVKHSQ SRRPSSWRQEKITRTKEEAL ELINGYIQKIKSGEEDFESL ASQFSDCSSAKARGDLGAFS RGQMQKPFEDAAFALRTGEM SGPVFTDSGIHIILRTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 GLU 6 6 PRO 7 7 ALA 8 8 ARG 9 9 VAL 10 10 ARG 11 11 CYS 12 12 SER 13 13 HIS 14 14 LEU 15 15 LEU 16 16 VAL 17 17 LYS 18 18 HIS 19 19 SER 20 20 GLN 21 21 SER 22 22 ARG 23 23 ARG 24 24 PRO 25 25 SER 26 26 SER 27 27 TRP 28 28 ARG 29 29 GLN 30 30 GLU 31 31 LYS 32 32 ILE 33 33 THR 34 34 ARG 35 35 THR 36 36 LYS 37 37 GLU 38 38 GLU 39 39 ALA 40 40 LEU 41 41 GLU 42 42 LEU 43 43 ILE 44 44 ASN 45 45 GLY 46 46 TYR 47 47 ILE 48 48 GLN 49 49 LYS 50 50 ILE 51 51 LYS 52 52 SER 53 53 GLY 54 54 GLU 55 55 GLU 56 56 ASP 57 57 PHE 58 58 GLU 59 59 SER 60 60 LEU 61 61 ALA 62 62 SER 63 63 GLN 64 64 PHE 65 65 SER 66 66 ASP 67 67 CYS 68 68 SER 69 69 SER 70 70 ALA 71 71 LYS 72 72 ALA 73 73 ARG 74 74 GLY 75 75 ASP 76 76 LEU 77 77 GLY 78 78 ALA 79 79 PHE 80 80 SER 81 81 ARG 82 82 GLY 83 83 GLN 84 84 MET 85 85 GLN 86 86 LYS 87 87 PRO 88 88 PHE 89 89 GLU 90 90 ASP 91 91 ALA 92 92 ALA 93 93 PHE 94 94 ALA 95 95 LEU 96 96 ARG 97 97 THR 98 98 GLY 99 99 GLU 100 100 MET 101 101 SER 102 102 GLY 103 103 PRO 104 104 VAL 105 105 PHE 106 106 THR 107 107 ASP 108 108 SER 109 109 GLY 110 110 ILE 111 111 HIS 112 112 ILE 113 113 ILE 114 114 LEU 115 115 ARG 116 116 THR 117 117 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens PIN1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' DTT 1 mM 'natural abundance' EDTA 5 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium sulfate' 100 mM 'natural abundance' H2O 94 % 'natural abundance' D2O 6 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name KUJIRA _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 250 . mM pH 6.6 . pH pressure 1 . atm temperature 299 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 4.778 internal indirect . . . 0.251449530 water H 1 protons ppm 4.778 internal direct . . . 1 water N 15 protons ppm 4.778 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 $software_3 stop_ loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 3 3 HIS HA H 4.683 0.030 1 2 3 3 HIS HB2 H 3.193 0.030 2 3 3 3 HIS HB3 H 3.131 0.030 2 4 3 3 HIS HD2 H 7.130 0.030 1 5 3 3 HIS HE1 H 8.160 0.030 1 6 3 3 HIS C C 174.738 0.300 1 7 3 3 HIS CA C 56.179 0.300 1 8 3 3 HIS CB C 30.118 0.300 1 9 3 3 HIS CD2 C 119.973 0.300 1 10 3 3 HIS CE1 C 137.667 0.300 1 11 4 4 MET H H 8.365 0.030 1 12 4 4 MET HA H 4.468 0.030 1 13 4 4 MET HB2 H 1.936 0.030 2 14 4 4 MET HB3 H 2.035 0.030 2 15 4 4 MET HG2 H 2.462 0.030 2 16 4 4 MET HG3 H 2.527 0.030 2 17 4 4 MET HE H 2.090 0.030 1 18 4 4 MET C C 175.519 0.300 1 19 4 4 MET CA C 55.083 0.300 1 20 4 4 MET CB C 33.044 0.300 1 21 4 4 MET CG C 31.842 0.300 1 22 4 4 MET CE C 16.942 0.300 1 23 4 4 MET N N 122.479 0.300 1 24 5 5 GLU H H 8.410 0.030 1 25 5 5 GLU HA H 4.646 0.030 1 26 5 5 GLU HB2 H 2.048 0.030 1 27 5 5 GLU HB3 H 2.048 0.030 1 28 5 5 GLU HG2 H 2.401 0.030 1 29 5 5 GLU HG3 H 2.401 0.030 1 30 5 5 GLU C C 174.033 0.300 1 31 5 5 GLU CA C 54.345 0.300 1 32 5 5 GLU CB C 30.041 0.300 1 33 5 5 GLU CG C 35.973 0.300 1 34 5 5 GLU N N 124.364 0.300 1 35 6 6 PRO HA H 4.543 0.030 1 36 6 6 PRO HB2 H 2.330 0.030 2 37 6 6 PRO HB3 H 2.020 0.030 2 38 6 6 PRO HG2 H 1.978 0.030 1 39 6 6 PRO HG3 H 1.978 0.030 1 40 6 6 PRO HD2 H 3.873 0.030 1 41 6 6 PRO HD3 H 3.873 0.030 1 42 6 6 PRO C C 176.266 0.300 1 43 6 6 PRO CA C 62.628 0.300 1 44 6 6 PRO CB C 32.307 0.300 1 45 6 6 PRO CG C 27.612 0.300 1 46 6 6 PRO CD C 50.701 0.300 1 47 7 7 ALA H H 8.604 0.030 1 48 7 7 ALA HA H 4.242 0.030 1 49 7 7 ALA HB H 1.493 0.030 1 50 7 7 ALA C C 178.121 0.300 1 51 7 7 ALA CA C 53.810 0.300 1 52 7 7 ALA CB C 19.215 0.300 1 53 7 7 ALA N N 122.746 0.300 1 54 8 8 ARG H H 7.740 0.030 1 55 8 8 ARG HA H 5.013 0.030 1 56 8 8 ARG HB2 H 1.520 0.030 1 57 8 8 ARG HB3 H 1.520 0.030 1 58 8 8 ARG HG2 H 1.417 0.030 1 59 8 8 ARG HG3 H 1.417 0.030 1 60 8 8 ARG HD2 H 3.003 0.030 1 61 8 8 ARG HD3 H 3.003 0.030 1 62 8 8 ARG HE H 7.181 0.030 1 63 8 8 ARG C C 174.596 0.300 1 64 8 8 ARG CA C 54.590 0.300 1 65 8 8 ARG CB C 34.147 0.300 1 66 8 8 ARG CG C 26.728 0.300 1 67 8 8 ARG CD C 43.776 0.300 1 68 8 8 ARG N N 115.737 0.300 1 69 8 8 ARG NE N 84.140 0.300 1 70 9 9 VAL H H 7.868 0.030 1 71 9 9 VAL HA H 4.374 0.030 1 72 9 9 VAL HB H 1.382 0.030 1 73 9 9 VAL HG1 H 0.189 0.030 2 74 9 9 VAL HG2 H -0.582 0.030 2 75 9 9 VAL C C 172.263 0.300 1 76 9 9 VAL CA C 58.842 0.300 1 77 9 9 VAL CB C 35.288 0.300 1 78 9 9 VAL CG1 C 21.296 0.300 2 79 9 9 VAL CG2 C 17.961 0.300 2 80 9 9 VAL N N 113.934 0.300 1 81 10 10 ARG H H 8.233 0.030 1 82 10 10 ARG HA H 4.858 0.030 1 83 10 10 ARG HB2 H 1.293 0.030 2 84 10 10 ARG HB3 H 1.719 0.030 2 85 10 10 ARG HG2 H 1.416 0.030 2 86 10 10 ARG HG3 H 1.209 0.030 2 87 10 10 ARG HD2 H 2.934 0.030 1 88 10 10 ARG HD3 H 2.934 0.030 1 89 10 10 ARG HE H 7.481 0.030 1 90 10 10 ARG C C 176.153 0.300 1 91 10 10 ARG CA C 55.192 0.300 1 92 10 10 ARG CB C 34.368 0.300 1 93 10 10 ARG CG C 26.790 0.300 1 94 10 10 ARG CD C 44.143 0.300 1 95 10 10 ARG N N 121.004 0.300 1 96 10 10 ARG NE N 83.924 0.300 1 97 11 11 CYS H H 7.310 0.030 1 98 11 11 CYS HA H 5.782 0.030 1 99 11 11 CYS HB2 H 3.051 0.030 2 100 11 11 CYS HB3 H 2.862 0.030 2 101 11 11 CYS C C 173.081 0.300 1 102 11 11 CYS CA C 56.689 0.300 1 103 11 11 CYS CB C 33.687 0.300 1 104 11 11 CYS N N 117.146 0.300 1 105 12 12 SER H H 9.359 0.030 1 106 12 12 SER HA H 5.903 0.030 1 107 12 12 SER HB2 H 3.449 0.030 2 108 12 12 SER HB3 H 3.954 0.030 2 109 12 12 SER C C 173.243 0.300 1 110 12 12 SER CA C 56.326 0.300 1 111 12 12 SER CB C 66.108 0.300 1 112 12 12 SER N N 116.371 0.300 1 113 13 13 HIS H H 9.844 0.030 1 114 13 13 HIS HA H 6.274 0.030 1 115 13 13 HIS HB2 H 3.681 0.030 2 116 13 13 HIS HB3 H 3.340 0.030 2 117 13 13 HIS HD2 H 7.153 0.030 1 118 13 13 HIS HE1 H 7.963 0.030 1 119 13 13 HIS C C 171.855 0.300 1 120 13 13 HIS CA C 54.465 0.300 1 121 13 13 HIS CB C 37.088 0.300 1 122 13 13 HIS CD2 C 116.482 0.300 1 123 13 13 HIS CE1 C 136.451 0.300 1 124 13 13 HIS N N 120.270 0.300 1 125 14 14 LEU H H 8.885 0.030 1 126 14 14 LEU HA H 3.967 0.030 1 127 14 14 LEU HB2 H 1.530 0.030 2 128 14 14 LEU HB3 H 1.073 0.030 2 129 14 14 LEU HG H 1.224 0.030 1 130 14 14 LEU HD1 H 0.163 0.030 2 131 14 14 LEU HD2 H 0.592 0.030 2 132 14 14 LEU C C 173.496 0.300 1 133 14 14 LEU CA C 56.032 0.300 1 134 14 14 LEU CB C 45.430 0.300 1 135 14 14 LEU CG C 30.689 0.300 1 136 14 14 LEU CD1 C 26.536 0.300 2 137 14 14 LEU CD2 C 24.217 0.300 2 138 14 14 LEU N N 125.261 0.300 1 139 15 15 LEU H H 8.141 0.030 1 140 15 15 LEU HA H 4.648 0.030 1 141 15 15 LEU HB2 H 0.791 0.030 2 142 15 15 LEU HB3 H 1.451 0.030 2 143 15 15 LEU HG H 0.978 0.030 1 144 15 15 LEU HD1 H 0.701 0.030 2 145 15 15 LEU HD2 H -0.279 0.030 2 146 15 15 LEU C C 173.962 0.300 1 147 15 15 LEU CA C 52.647 0.300 1 148 15 15 LEU CB C 45.431 0.300 1 149 15 15 LEU CG C 27.378 0.300 1 150 15 15 LEU CD1 C 27.004 0.300 2 151 15 15 LEU CD2 C 20.022 0.300 2 152 15 15 LEU N N 127.303 0.300 1 153 16 16 VAL H H 9.545 0.030 1 154 16 16 VAL HA H 4.668 0.030 1 155 16 16 VAL HB H 1.838 0.030 1 156 16 16 VAL HG1 H 1.189 0.030 2 157 16 16 VAL HG2 H 0.968 0.030 2 158 16 16 VAL C C 176.326 0.300 1 159 16 16 VAL CA C 61.701 0.300 1 160 16 16 VAL CB C 33.222 0.300 1 161 16 16 VAL CG1 C 22.538 0.300 2 162 16 16 VAL CG2 C 21.695 0.300 2 163 16 16 VAL N N 128.305 0.300 1 164 17 17 LYS H H 9.169 0.030 1 165 17 17 LYS HA H 4.156 0.030 1 166 17 17 LYS HB2 H 1.660 0.030 1 167 17 17 LYS HB3 H 1.660 0.030 1 168 17 17 LYS HG2 H 1.313 0.030 1 169 17 17 LYS HG3 H 1.313 0.030 1 170 17 17 LYS HD2 H 1.516 0.030 2 171 17 17 LYS HD3 H 1.943 0.030 2 172 17 17 LYS HE2 H 3.168 0.030 2 173 17 17 LYS HE3 H 3.043 0.030 2 174 17 17 LYS C C 174.135 0.300 1 175 17 17 LYS CA C 56.968 0.300 1 176 17 17 LYS CB C 36.608 0.300 1 177 17 17 LYS CG C 27.572 0.300 1 178 17 17 LYS CD C 31.415 0.300 1 179 17 17 LYS CE C 43.280 0.300 1 180 17 17 LYS N N 125.547 0.300 1 181 18 18 HIS H H 8.333 0.030 1 182 18 18 HIS HA H 4.658 0.030 1 183 18 18 HIS HB2 H 2.723 0.030 2 184 18 18 HIS HB3 H 3.151 0.030 2 185 18 18 HIS HD2 H 6.524 0.030 1 186 18 18 HIS HE1 H 7.545 0.030 1 187 18 18 HIS C C 176.587 0.300 1 188 18 18 HIS CA C 55.012 0.300 1 189 18 18 HIS CB C 33.727 0.300 1 190 18 18 HIS CD2 C 116.286 0.300 1 191 18 18 HIS CE1 C 139.982 0.300 1 192 18 18 HIS N N 114.053 0.300 1 193 19 19 SER H H 9.508 0.030 1 194 19 19 SER HA H 4.119 0.030 1 195 19 19 SER HB2 H 3.699 0.030 2 196 19 19 SER HB3 H 4.153 0.030 2 197 19 19 SER C C 175.620 0.300 1 198 19 19 SER CA C 61.041 0.300 1 199 19 19 SER CB C 63.292 0.300 1 200 19 19 SER N N 113.795 0.300 1 201 20 20 GLN H H 9.196 0.030 1 202 20 20 GLN HA H 4.687 0.030 1 203 20 20 GLN HB2 H 2.100 0.030 2 204 20 20 GLN HB3 H 2.649 0.030 2 205 20 20 GLN HG2 H 2.470 0.030 1 206 20 20 GLN HG3 H 2.470 0.030 1 207 20 20 GLN HE21 H 7.631 0.030 2 208 20 20 GLN HE22 H 6.943 0.030 2 209 20 20 GLN C C 176.306 0.300 1 210 20 20 GLN CA C 55.124 0.300 1 211 20 20 GLN CB C 29.425 0.300 1 212 20 20 GLN CG C 35.125 0.300 1 213 20 20 GLN N N 120.495 0.300 1 214 20 20 GLN NE2 N 112.509 0.300 1 215 21 21 SER H H 7.862 0.030 1 216 21 21 SER HA H 3.867 0.030 1 217 21 21 SER HB2 H 3.586 0.030 1 218 21 21 SER HB3 H 3.586 0.030 1 219 21 21 SER C C 173.000 0.300 1 220 21 21 SER CA C 61.455 0.300 1 221 21 21 SER CB C 63.877 0.300 1 222 21 21 SER N N 121.321 0.300 1 223 22 22 ARG H H 8.304 0.030 1 224 22 22 ARG HA H 4.107 0.030 1 225 22 22 ARG HB2 H 1.895 0.030 1 226 22 22 ARG HB3 H 1.895 0.030 1 227 22 22 ARG HG2 H 1.727 0.030 1 228 22 22 ARG HG3 H 1.727 0.030 1 229 22 22 ARG HD2 H 3.103 0.030 2 230 22 22 ARG HD3 H 3.215 0.030 2 231 22 22 ARG HE H 7.752 0.030 1 232 22 22 ARG C C 176.727 0.300 1 233 22 22 ARG CA C 59.239 0.300 1 234 22 22 ARG CB C 29.522 0.300 1 235 22 22 ARG CG C 26.329 0.300 1 236 22 22 ARG CD C 43.865 0.300 1 237 22 22 ARG N N 122.161 0.300 1 238 22 22 ARG NE N 84.568 0.300 1 239 23 23 ARG H H 8.356 0.030 1 240 23 23 ARG HA H 4.831 0.030 1 241 23 23 ARG HB2 H 1.754 0.030 2 242 23 23 ARG HB3 H 1.898 0.030 2 243 23 23 ARG HG2 H 1.542 0.030 1 244 23 23 ARG HG3 H 1.542 0.030 1 245 23 23 ARG HD2 H 3.245 0.030 1 246 23 23 ARG HD3 H 3.245 0.030 1 247 23 23 ARG HE H 7.608 0.030 1 248 23 23 ARG C C 174.378 0.300 1 249 23 23 ARG CA C 53.270 0.300 1 250 23 23 ARG CB C 31.984 0.300 1 251 23 23 ARG CG C 27.651 0.300 1 252 23 23 ARG CD C 43.604 0.300 1 253 23 23 ARG N N 118.022 0.300 1 254 23 23 ARG NE N 84.975 0.300 1 255 24 24 PRO HA H 4.443 0.030 1 256 24 24 PRO HB2 H 1.880 0.030 2 257 24 24 PRO HB3 H 2.592 0.030 2 258 24 24 PRO HG2 H 2.017 0.030 2 259 24 24 PRO HG3 H 2.133 0.030 2 260 24 24 PRO HD2 H 3.507 0.030 2 261 24 24 PRO HD3 H 3.700 0.030 2 262 24 24 PRO C C 173.877 0.300 1 263 24 24 PRO CA C 62.642 0.300 1 264 24 24 PRO CB C 27.418 0.300 1 265 24 24 PRO CG C 27.025 0.300 1 266 24 24 PRO CD C 50.130 0.300 1 267 25 25 SER H H 9.132 0.030 1 268 25 25 SER HA H 4.427 0.030 1 269 25 25 SER HB2 H 3.550 0.030 2 270 25 25 SER HB3 H 3.753 0.030 2 271 25 25 SER C C 172.333 0.300 1 272 25 25 SER CA C 58.162 0.300 1 273 25 25 SER CB C 65.757 0.300 1 274 25 25 SER N N 121.145 0.300 1 275 26 26 SER H H 8.977 0.030 1 276 26 26 SER HA H 5.031 0.030 1 277 26 26 SER HB2 H 3.820 0.030 2 278 26 26 SER HB3 H 4.643 0.030 2 279 26 26 SER C C 174.565 0.300 1 280 26 26 SER CA C 56.925 0.300 1 281 26 26 SER CB C 69.002 0.300 1 282 26 26 SER N N 118.933 0.300 1 283 27 27 TRP H H 8.605 0.030 1 284 27 27 TRP HA H 4.380 0.030 1 285 27 27 TRP HB2 H 3.185 0.030 2 286 27 27 TRP HB3 H 3.584 0.030 2 287 27 27 TRP HD1 H 7.330 0.030 1 288 27 27 TRP HE1 H 10.034 0.030 1 289 27 27 TRP HE3 H 7.408 0.030 1 290 27 27 TRP HZ2 H 7.294 0.030 1 291 27 27 TRP HZ3 H 7.097 0.030 1 292 27 27 TRP HH2 H 7.168 0.030 1 293 27 27 TRP C C 176.353 0.300 1 294 27 27 TRP CA C 58.156 0.300 1 295 27 27 TRP CB C 27.160 0.300 1 296 27 27 TRP CD1 C 126.054 0.300 1 297 27 27 TRP CE3 C 120.503 0.300 1 298 27 27 TRP CZ2 C 115.815 0.300 1 299 27 27 TRP CZ3 C 121.993 0.300 1 300 27 27 TRP CH2 C 125.023 0.300 1 301 27 27 TRP N N 118.754 0.300 1 302 27 27 TRP NE1 N 132.735 0.300 1 303 28 28 ARG H H 7.043 0.030 1 304 28 28 ARG HA H 3.542 0.030 1 305 28 28 ARG HB2 H 0.667 0.030 2 306 28 28 ARG HB3 H 0.967 0.030 2 307 28 28 ARG HG2 H -0.585 0.030 2 308 28 28 ARG HG3 H 0.022 0.030 2 309 28 28 ARG HD2 H 2.446 0.030 2 310 28 28 ARG HD3 H 2.655 0.030 2 311 28 28 ARG HE H 6.446 0.030 1 312 28 28 ARG C C 176.518 0.300 1 313 28 28 ARG CA C 57.010 0.300 1 314 28 28 ARG CB C 30.085 0.300 1 315 28 28 ARG CG C 26.005 0.300 1 316 28 28 ARG CD C 42.485 0.300 1 317 28 28 ARG N N 117.851 0.300 1 318 28 28 ARG NE N 84.356 0.300 1 319 29 29 GLN H H 6.919 0.030 1 320 29 29 GLN HA H 4.272 0.030 1 321 29 29 GLN HB2 H 1.700 0.030 1 322 29 29 GLN HB3 H 1.700 0.030 1 323 29 29 GLN HG2 H 2.077 0.030 1 324 29 29 GLN HG3 H 2.077 0.030 1 325 29 29 GLN HE21 H 7.421 0.030 2 326 29 29 GLN HE22 H 6.549 0.030 2 327 29 29 GLN CA C 55.722 0.300 1 328 29 29 GLN CG C 34.218 0.300 1 329 29 29 GLN N N 118.412 0.300 1 330 29 29 GLN NE2 N 111.043 0.300 1 331 30 30 GLU H H 8.652 0.030 1 332 30 30 GLU HA H 4.043 0.030 1 333 30 30 GLU HB2 H 1.918 0.030 2 334 30 30 GLU HB3 H 2.048 0.030 2 335 30 30 GLU HG2 H 2.255 0.030 1 336 30 30 GLU HG3 H 2.255 0.030 1 337 30 30 GLU C C 176.585 0.300 1 338 30 30 GLU CA C 59.543 0.300 1 339 30 30 GLU CB C 29.860 0.300 1 340 30 30 GLU CG C 36.886 0.300 1 341 31 31 LYS H H 8.013 0.030 1 342 31 31 LYS HA H 4.671 0.030 1 343 31 31 LYS HB2 H 1.672 0.030 1 344 31 31 LYS HB3 H 1.672 0.030 1 345 31 31 LYS HG2 H 1.216 0.030 2 346 31 31 LYS HG3 H 1.354 0.030 2 347 31 31 LYS HD2 H 1.680 0.030 1 348 31 31 LYS HD3 H 1.680 0.030 1 349 31 31 LYS HE2 H 2.973 0.030 1 350 31 31 LYS HE3 H 2.973 0.030 1 351 31 31 LYS C C 174.483 0.300 1 352 31 31 LYS CA C 55.562 0.300 1 353 31 31 LYS CB C 34.115 0.300 1 354 31 31 LYS CG C 24.743 0.300 1 355 31 31 LYS CD C 29.314 0.300 1 356 31 31 LYS CE C 42.149 0.300 1 357 31 31 LYS N N 117.835 0.300 1 358 32 32 ILE H H 7.837 0.030 1 359 32 32 ILE HA H 3.862 0.030 1 360 32 32 ILE HB H 1.247 0.030 1 361 32 32 ILE HG12 H 1.119 0.030 2 362 32 32 ILE HG13 H 1.210 0.030 2 363 32 32 ILE HG2 H 0.549 0.030 1 364 32 32 ILE HD1 H 0.662 0.030 1 365 32 32 ILE C C 175.599 0.300 1 366 32 32 ILE CA C 60.809 0.300 1 367 32 32 ILE CB C 37.482 0.300 1 368 32 32 ILE CG1 C 27.069 0.300 1 369 32 32 ILE CG2 C 16.518 0.300 1 370 32 32 ILE CD1 C 12.776 0.300 1 371 32 32 ILE N N 126.202 0.300 1 372 33 33 THR H H 8.196 0.030 1 373 33 33 THR HA H 4.357 0.030 1 374 33 33 THR HB H 4.430 0.030 1 375 33 33 THR HG2 H 1.069 0.030 1 376 33 33 THR C C 175.338 0.300 1 377 33 33 THR CA C 60.779 0.300 1 378 33 33 THR CB C 69.953 0.300 1 379 33 33 THR CG2 C 21.343 0.300 1 380 33 33 THR N N 116.451 0.300 1 381 34 34 ARG H H 7.575 0.030 1 382 34 34 ARG HA H 4.607 0.030 1 383 34 34 ARG HB2 H 1.997 0.030 2 384 34 34 ARG HB3 H 2.014 0.030 2 385 34 34 ARG HG2 H 1.497 0.030 2 386 34 34 ARG HG3 H 1.629 0.030 2 387 34 34 ARG HD2 H 3.740 0.030 2 388 34 34 ARG HD3 H 2.536 0.030 2 389 34 34 ARG HE H 7.533 0.030 1 390 34 34 ARG C C 174.583 0.300 1 391 34 34 ARG CA C 55.720 0.300 1 392 34 34 ARG CB C 30.984 0.300 1 393 34 34 ARG CG C 28.041 0.300 1 394 34 34 ARG CD C 43.602 0.300 1 395 34 34 ARG N N 123.893 0.300 1 396 34 34 ARG NE N 80.976 0.300 1 397 35 35 THR H H 9.005 0.030 1 398 35 35 THR HA H 4.609 0.030 1 399 35 35 THR HB H 4.831 0.030 1 400 35 35 THR HG2 H 1.416 0.030 1 401 35 35 THR C C 176.454 0.300 1 402 35 35 THR CA C 61.019 0.300 1 403 35 35 THR CB C 71.725 0.300 1 404 35 35 THR CG2 C 22.095 0.300 1 405 35 35 THR N N 113.555 0.300 1 406 36 36 LYS H H 8.844 0.030 1 407 36 36 LYS HA H 3.444 0.030 1 408 36 36 LYS HB2 H 1.101 0.030 2 409 36 36 LYS HB3 H 1.369 0.030 2 410 36 36 LYS HG2 H 0.795 0.030 2 411 36 36 LYS HG3 H 1.031 0.030 2 412 36 36 LYS HD2 H 1.492 0.030 1 413 36 36 LYS HD3 H 1.492 0.030 1 414 36 36 LYS HE3 H 2.812 0.030 2 415 36 36 LYS C C 177.781 0.300 1 416 36 36 LYS CA C 60.478 0.300 1 417 36 36 LYS CB C 32.087 0.300 1 418 36 36 LYS CG C 24.568 0.300 1 419 36 36 LYS CD C 29.806 0.300 1 420 36 36 LYS CE C 41.769 0.300 1 421 36 36 LYS N N 122.442 0.300 1 422 37 37 GLU H H 8.539 0.030 1 423 37 37 GLU HA H 3.908 0.030 1 424 37 37 GLU HB2 H 1.918 0.030 2 425 37 37 GLU HB3 H 2.064 0.030 2 426 37 37 GLU HG2 H 2.224 0.030 2 427 37 37 GLU HG3 H 2.438 0.030 2 428 37 37 GLU C C 179.815 0.300 1 429 37 37 GLU CA C 60.578 0.300 1 430 37 37 GLU CB C 28.738 0.300 1 431 37 37 GLU CG C 37.432 0.300 1 432 37 37 GLU N N 118.292 0.300 1 433 38 38 GLU H H 7.938 0.030 1 434 38 38 GLU HA H 3.965 0.030 1 435 38 38 GLU HB2 H 1.917 0.030 2 436 38 38 GLU HB3 H 2.422 0.030 2 437 38 38 GLU HG2 H 2.243 0.030 2 438 38 38 GLU HG3 H 2.396 0.030 2 439 38 38 GLU C C 179.921 0.300 1 440 38 38 GLU CA C 58.929 0.300 1 441 38 38 GLU CB C 30.158 0.300 1 442 38 38 GLU CG C 37.588 0.300 1 443 38 38 GLU N N 121.719 0.300 1 444 39 39 ALA H H 8.661 0.030 1 445 39 39 ALA HA H 4.002 0.030 1 446 39 39 ALA HB H 1.434 0.030 1 447 39 39 ALA C C 177.988 0.300 1 448 39 39 ALA CA C 55.029 0.300 1 449 39 39 ALA CB C 18.802 0.300 1 450 39 39 ALA N N 122.050 0.300 1 451 40 40 LEU H H 8.201 0.030 1 452 40 40 LEU HA H 3.899 0.030 1 453 40 40 LEU HB2 H 1.448 0.030 2 454 40 40 LEU HB3 H 2.028 0.030 2 455 40 40 LEU HG H 1.678 0.030 1 456 40 40 LEU HD1 H 1.015 0.030 2 457 40 40 LEU HD2 H 1.093 0.030 2 458 40 40 LEU C C 177.827 0.300 1 459 40 40 LEU CA C 57.541 0.300 1 460 40 40 LEU CB C 41.466 0.300 1 461 40 40 LEU CG C 26.798 0.300 1 462 40 40 LEU CD1 C 22.937 0.300 2 463 40 40 LEU CD2 C 25.889 0.300 2 464 40 40 LEU N N 120.171 0.300 1 465 41 41 GLU H H 7.700 0.030 1 466 41 41 GLU HA H 4.051 0.030 1 467 41 41 GLU HB2 H 2.059 0.030 1 468 41 41 GLU HB3 H 2.059 0.030 1 469 41 41 GLU HG2 H 2.196 0.030 2 470 41 41 GLU HG3 H 2.319 0.030 2 471 41 41 GLU C C 180.372 0.300 1 472 41 41 GLU CA C 59.370 0.300 1 473 41 41 GLU CB C 29.335 0.300 1 474 41 41 GLU CG C 36.074 0.300 1 475 41 41 GLU N N 119.329 0.300 1 476 42 42 LEU H H 7.760 0.030 1 477 42 42 LEU HA H 3.633 0.030 1 478 42 42 LEU HB2 H 0.992 0.030 2 479 42 42 LEU HB3 H 1.941 0.030 2 480 42 42 LEU HG H 1.540 0.030 1 481 42 42 LEU HD1 H 0.820 0.030 2 482 42 42 LEU HD2 H 0.655 0.030 2 483 42 42 LEU C C 178.621 0.300 1 484 42 42 LEU CA C 57.762 0.300 1 485 42 42 LEU CB C 41.601 0.300 1 486 42 42 LEU CG C 26.943 0.300 1 487 42 42 LEU CD1 C 25.351 0.300 2 488 42 42 LEU CD2 C 22.762 0.300 2 489 42 42 LEU N N 121.194 0.300 1 490 43 43 ILE H H 8.060 0.030 1 491 43 43 ILE HA H 3.650 0.030 1 492 43 43 ILE HB H 2.312 0.030 1 493 43 43 ILE HG12 H 1.215 0.030 2 494 43 43 ILE HG13 H 1.531 0.030 2 495 43 43 ILE HG2 H 0.792 0.030 1 496 43 43 ILE HD1 H 0.728 0.030 1 497 43 43 ILE C C 177.479 0.300 1 498 43 43 ILE CA C 62.390 0.300 1 499 43 43 ILE CB C 35.384 0.300 1 500 43 43 ILE CG1 C 27.274 0.300 1 501 43 43 ILE CG2 C 16.521 0.300 1 502 43 43 ILE CD1 C 10.635 0.300 1 503 43 43 ILE N N 120.217 0.300 1 504 44 44 ASN H H 8.732 0.030 1 505 44 44 ASN HA H 4.535 0.030 1 506 44 44 ASN HB2 H 2.646 0.030 2 507 44 44 ASN HB3 H 2.792 0.030 2 508 44 44 ASN HD21 H 7.286 0.030 2 509 44 44 ASN HD22 H 6.598 0.030 2 510 44 44 ASN C C 179.148 0.300 1 511 44 44 ASN CA C 56.002 0.300 1 512 44 44 ASN CB C 37.682 0.300 1 513 44 44 ASN N N 118.931 0.300 1 514 44 44 ASN ND2 N 109.910 0.300 1 515 45 45 GLY H H 7.965 0.030 1 516 45 45 GLY HA2 H 3.860 0.030 1 517 45 45 GLY HA3 H 3.860 0.030 1 518 45 45 GLY C C 176.807 0.300 1 519 45 45 GLY CA C 47.050 0.300 1 520 45 45 GLY N N 110.147 0.300 1 521 46 46 TYR H H 8.116 0.030 1 522 46 46 TYR HA H 4.420 0.030 1 523 46 46 TYR HB2 H 2.859 0.030 2 524 46 46 TYR HB3 H 3.162 0.030 2 525 46 46 TYR HD1 H 6.643 0.030 1 526 46 46 TYR HD2 H 6.643 0.030 1 527 46 46 TYR HE1 H 6.169 0.030 1 528 46 46 TYR HE2 H 6.169 0.030 1 529 46 46 TYR C C 178.173 0.300 1 530 46 46 TYR CA C 58.391 0.300 1 531 46 46 TYR CB C 35.987 0.300 1 532 46 46 TYR CD1 C 131.231 0.300 1 533 46 46 TYR CD2 C 131.231 0.300 1 534 46 46 TYR CE1 C 117.227 0.300 1 535 46 46 TYR CE2 C 117.227 0.300 1 536 46 46 TYR N N 123.090 0.300 1 537 47 47 ILE H H 8.642 0.030 1 538 47 47 ILE HA H 3.525 0.030 1 539 47 47 ILE HB H 2.068 0.030 1 540 47 47 ILE HG12 H 1.016 0.030 2 541 47 47 ILE HG13 H 2.106 0.030 2 542 47 47 ILE HG2 H 0.987 0.030 1 543 47 47 ILE HD1 H 1.003 0.030 1 544 47 47 ILE C C 177.907 0.300 1 545 47 47 ILE CA C 67.117 0.300 1 546 47 47 ILE CB C 38.314 0.300 1 547 47 47 ILE CG1 C 30.770 0.300 1 548 47 47 ILE CG2 C 17.340 0.300 1 549 47 47 ILE CD1 C 14.169 0.300 1 550 47 47 ILE N N 118.899 0.300 1 551 48 48 GLN H H 7.796 0.030 1 552 48 48 GLN HA H 4.053 0.030 1 553 48 48 GLN HB2 H 2.229 0.030 2 554 48 48 GLN HB3 H 2.265 0.030 2 555 48 48 GLN HG2 H 2.513 0.030 1 556 48 48 GLN HG3 H 2.513 0.030 1 557 48 48 GLN HE21 H 7.472 0.030 2 558 48 48 GLN HE22 H 6.902 0.030 2 559 48 48 GLN C C 179.305 0.300 1 560 48 48 GLN CA C 59.195 0.300 1 561 48 48 GLN CB C 28.051 0.300 1 562 48 48 GLN CG C 33.621 0.300 1 563 48 48 GLN N N 117.527 0.300 1 564 48 48 GLN NE2 N 112.090 0.300 1 565 49 49 LYS H H 8.073 0.030 1 566 49 49 LYS HA H 4.092 0.030 1 567 49 49 LYS HB2 H 1.669 0.030 2 568 49 49 LYS HB3 H 2.136 0.030 2 569 49 49 LYS HG2 H 1.575 0.030 2 570 49 49 LYS HG3 H 1.740 0.030 2 571 49 49 LYS HD2 H 1.588 0.030 2 572 49 49 LYS HD3 H 1.731 0.030 2 573 49 49 LYS HE2 H 2.968 0.030 1 574 49 49 LYS HE3 H 2.968 0.030 1 575 49 49 LYS C C 178.363 0.300 1 576 49 49 LYS CA C 59.370 0.300 1 577 49 49 LYS CB C 33.626 0.300 1 578 49 49 LYS CG C 25.933 0.300 1 579 49 49 LYS CD C 29.885 0.300 1 580 49 49 LYS CE C 42.114 0.300 1 581 49 49 LYS N N 120.197 0.300 1 582 50 50 ILE H H 8.167 0.030 1 583 50 50 ILE HA H 4.312 0.030 1 584 50 50 ILE HB H 1.835 0.030 1 585 50 50 ILE HG12 H 1.834 0.030 2 586 50 50 ILE HG13 H 0.662 0.030 2 587 50 50 ILE HG2 H 1.134 0.030 1 588 50 50 ILE HD1 H 0.824 0.030 1 589 50 50 ILE C C 181.274 0.300 1 590 50 50 ILE CA C 63.993 0.300 1 591 50 50 ILE CB C 39.092 0.300 1 592 50 50 ILE CG1 C 29.525 0.300 1 593 50 50 ILE CG2 C 18.254 0.300 1 594 50 50 ILE CD1 C 14.873 0.300 1 595 50 50 ILE N N 119.986 0.300 1 596 51 51 LYS H H 9.043 0.030 1 597 51 51 LYS HA H 4.114 0.030 1 598 51 51 LYS HB2 H 1.911 0.030 2 599 51 51 LYS HB3 H 1.953 0.030 2 600 51 51 LYS HG2 H 1.509 0.030 2 601 51 51 LYS HG3 H 1.714 0.030 2 602 51 51 LYS HD2 H 1.685 0.030 1 603 51 51 LYS HD3 H 1.685 0.030 1 604 51 51 LYS HE2 H 2.966 0.030 1 605 51 51 LYS HE3 H 2.966 0.030 1 606 51 51 LYS C C 179.005 0.300 1 607 51 51 LYS CA C 59.741 0.300 1 608 51 51 LYS CB C 32.503 0.300 1 609 51 51 LYS CG C 26.032 0.300 1 610 51 51 LYS CD C 29.420 0.300 1 611 51 51 LYS CE C 42.028 0.300 1 612 51 51 LYS N N 121.056 0.300 1 613 52 52 SER H H 8.158 0.030 1 614 52 52 SER HA H 4.443 0.030 1 615 52 52 SER HB2 H 4.071 0.030 2 616 52 52 SER HB3 H 4.142 0.030 2 617 52 52 SER C C 175.700 0.300 1 618 52 52 SER CA C 59.342 0.300 1 619 52 52 SER CB C 64.124 0.300 1 620 52 52 SER N N 111.542 0.300 1 621 53 53 GLY H H 7.829 0.030 1 622 53 53 GLY HA2 H 3.928 0.030 2 623 53 53 GLY HA3 H 4.266 0.030 2 624 53 53 GLY C C 174.487 0.300 1 625 53 53 GLY CA C 45.484 0.300 1 626 53 53 GLY N N 110.332 0.300 1 627 54 54 GLU H H 8.273 0.030 1 628 54 54 GLU HA H 4.048 0.030 1 629 54 54 GLU HB2 H 2.058 0.030 1 630 54 54 GLU HB3 H 2.058 0.030 1 631 54 54 GLU HG2 H 2.380 0.030 1 632 54 54 GLU HG3 H 2.380 0.030 1 633 54 54 GLU C C 176.750 0.300 1 634 54 54 GLU CA C 58.995 0.300 1 635 54 54 GLU CB C 30.987 0.300 1 636 54 54 GLU CG C 36.922 0.300 1 637 54 54 GLU N N 121.800 0.300 1 638 55 55 GLU H H 7.392 0.030 1 639 55 55 GLU HA H 4.646 0.030 1 640 55 55 GLU HB2 H 1.359 0.030 2 641 55 55 GLU HB3 H 1.991 0.030 2 642 55 55 GLU HG2 H 2.237 0.030 1 643 55 55 GLU HG3 H 2.237 0.030 1 644 55 55 GLU C C 174.264 0.300 1 645 55 55 GLU CA C 54.553 0.300 1 646 55 55 GLU CB C 34.347 0.300 1 647 55 55 GLU CG C 35.924 0.300 1 648 55 55 GLU N N 114.326 0.300 1 649 56 56 ASP H H 8.350 0.030 1 650 56 56 ASP HA H 4.901 0.030 1 651 56 56 ASP HB2 H 2.724 0.030 2 652 56 56 ASP HB3 H 2.961 0.030 2 653 56 56 ASP C C 175.631 0.300 1 654 56 56 ASP CA C 52.418 0.300 1 655 56 56 ASP CB C 43.086 0.300 1 656 56 56 ASP N N 118.547 0.300 1 657 57 57 PHE H H 9.093 0.030 1 658 57 57 PHE HA H 3.638 0.030 1 659 57 57 PHE HB2 H 3.063 0.030 2 660 57 57 PHE HB3 H 3.148 0.030 2 661 57 57 PHE HD1 H 7.064 0.030 1 662 57 57 PHE HD2 H 7.064 0.030 1 663 57 57 PHE HE1 H 6.933 0.030 1 664 57 57 PHE HE2 H 6.933 0.030 1 665 57 57 PHE HZ H 6.910 0.030 1 666 57 57 PHE C C 176.661 0.300 1 667 57 57 PHE CA C 62.681 0.300 1 668 57 57 PHE CB C 40.372 0.300 1 669 57 57 PHE CD1 C 132.061 0.300 1 670 57 57 PHE CD2 C 132.061 0.300 1 671 57 57 PHE CE1 C 130.149 0.300 1 672 57 57 PHE CE2 C 130.149 0.300 1 673 57 57 PHE CZ C 129.550 0.300 1 674 57 57 PHE N N 122.237 0.300 1 675 58 58 GLU H H 8.999 0.030 1 676 58 58 GLU HA H 3.869 0.030 1 677 58 58 GLU HB2 H 2.031 0.030 2 678 58 58 GLU HB3 H 2.241 0.030 2 679 58 58 GLU HG2 H 2.631 0.030 1 680 58 58 GLU HG3 H 2.631 0.030 1 681 58 58 GLU C C 179.230 0.300 1 682 58 58 GLU CA C 60.747 0.300 1 683 58 58 GLU CB C 29.776 0.300 1 684 58 58 GLU CG C 37.917 0.300 1 685 58 58 GLU N N 116.560 0.300 1 686 59 59 SER H H 8.070 0.030 1 687 59 59 SER HA H 4.154 0.030 1 688 59 59 SER HB2 H 3.947 0.030 2 689 59 59 SER HB3 H 4.023 0.030 2 690 59 59 SER C C 178.053 0.300 1 691 59 59 SER CA C 61.329 0.300 1 692 59 59 SER CB C 62.735 0.300 1 693 59 59 SER N N 115.934 0.300 1 694 60 60 LEU H H 7.688 0.030 1 695 60 60 LEU HA H 4.006 0.030 1 696 60 60 LEU HB2 H 0.730 0.030 2 697 60 60 LEU HB3 H 1.471 0.030 2 698 60 60 LEU HG H 1.610 0.030 1 699 60 60 LEU HD1 H 0.745 0.030 2 700 60 60 LEU HD2 H 0.669 0.030 2 701 60 60 LEU C C 178.856 0.300 1 702 60 60 LEU CA C 57.416 0.300 1 703 60 60 LEU CB C 41.659 0.300 1 704 60 60 LEU CG C 26.289 0.300 1 705 60 60 LEU CD1 C 23.113 0.300 2 706 60 60 LEU CD2 C 26.645 0.300 2 707 60 60 LEU N N 120.757 0.300 1 708 61 61 ALA H H 8.812 0.030 1 709 61 61 ALA HA H 3.650 0.030 1 710 61 61 ALA HB H 1.036 0.030 1 711 61 61 ALA C C 178.935 0.300 1 712 61 61 ALA CA C 55.559 0.300 1 713 61 61 ALA CB C 16.838 0.300 1 714 61 61 ALA N N 122.540 0.300 1 715 62 62 SER H H 7.710 0.030 1 716 62 62 SER HA H 4.527 0.030 1 717 62 62 SER HB2 H 3.872 0.030 2 718 62 62 SER HB3 H 3.960 0.030 2 719 62 62 SER C C 174.887 0.300 1 720 62 62 SER CA C 60.953 0.300 1 721 62 62 SER CB C 63.731 0.300 1 722 62 62 SER N N 108.507 0.300 1 723 63 63 GLN H H 6.879 0.030 1 724 63 63 GLN HA H 4.169 0.030 1 725 63 63 GLN HB2 H 0.791 0.030 2 726 63 63 GLN HB3 H 1.096 0.030 2 727 63 63 GLN HG2 H 1.651 0.030 2 728 63 63 GLN HG3 H 2.125 0.030 2 729 63 63 GLN HE21 H 6.969 0.030 2 730 63 63 GLN HE22 H 6.736 0.030 2 731 63 63 GLN C C 177.699 0.300 1 732 63 63 GLN CA C 57.580 0.300 1 733 63 63 GLN CB C 31.323 0.300 1 734 63 63 GLN CG C 34.783 0.300 1 735 63 63 GLN N N 115.104 0.300 1 736 63 63 GLN NE2 N 111.165 0.300 1 737 64 64 PHE H H 8.147 0.030 1 738 64 64 PHE HA H 4.745 0.030 1 739 64 64 PHE HB2 H 2.154 0.030 2 740 64 64 PHE HB3 H 3.378 0.030 2 741 64 64 PHE HD1 H 6.969 0.030 1 742 64 64 PHE HD2 H 6.969 0.030 1 743 64 64 PHE HE1 H 7.205 0.030 1 744 64 64 PHE HE2 H 7.205 0.030 1 745 64 64 PHE HZ H 7.190 0.030 1 746 64 64 PHE C C 175.089 0.300 1 747 64 64 PHE CA C 57.307 0.300 1 748 64 64 PHE CB C 41.325 0.300 1 749 64 64 PHE CD1 C 132.117 0.300 1 750 64 64 PHE CD2 C 132.117 0.300 1 751 64 64 PHE CE1 C 130.617 0.300 1 752 64 64 PHE CE2 C 130.617 0.300 1 753 64 64 PHE CZ C 129.379 0.300 1 754 64 64 PHE N N 112.667 0.300 1 755 65 65 SER H H 7.864 0.030 1 756 65 65 SER HA H 4.508 0.030 1 757 65 65 SER HB2 H 3.931 0.030 2 758 65 65 SER HB3 H 4.546 0.030 2 759 65 65 SER C C 175.873 0.300 1 760 65 65 SER CA C 57.038 0.300 1 761 65 65 SER CB C 65.931 0.300 1 762 65 65 SER N N 111.404 0.300 1 763 66 66 ASP H H 9.937 0.030 1 764 66 66 ASP HA H 4.602 0.030 1 765 66 66 ASP HB2 H 2.211 0.030 2 766 66 66 ASP HB3 H 2.734 0.030 2 767 66 66 ASP C C 174.990 0.300 1 768 66 66 ASP CA C 56.022 0.300 1 769 66 66 ASP CB C 43.608 0.300 1 770 66 66 ASP N N 124.796 0.300 1 771 67 67 CYS H H 8.118 0.030 1 772 67 67 CYS HA H 4.570 0.030 1 773 67 67 CYS HB2 H 2.539 0.030 2 774 67 67 CYS HB3 H 2.812 0.030 2 775 67 67 CYS C C 176.819 0.300 1 776 67 67 CYS CA C 59.860 0.300 1 777 67 67 CYS CB C 29.339 0.300 1 778 67 67 CYS N N 123.331 0.300 1 779 68 68 SER H H 8.893 0.030 1 780 68 68 SER HA H 4.419 0.030 1 781 68 68 SER HB2 H 4.058 0.030 1 782 68 68 SER HB3 H 4.058 0.030 1 783 68 68 SER C C 176.349 0.300 1 784 68 68 SER CA C 62.411 0.300 1 785 68 68 SER CB C 62.572 0.300 1 786 68 68 SER N N 127.358 0.300 1 787 69 69 SER H H 9.899 0.030 1 788 69 69 SER HA H 4.249 0.030 1 789 69 69 SER HB2 H 4.040 0.030 1 790 69 69 SER HB3 H 4.040 0.030 1 791 69 69 SER C C 177.209 0.300 1 792 69 69 SER CA C 61.509 0.300 1 793 69 69 SER CB C 62.781 0.300 1 794 69 69 SER N N 123.715 0.300 1 795 70 70 ALA H H 8.597 0.030 1 796 70 70 ALA HA H 3.809 0.030 1 797 70 70 ALA HB H 1.746 0.030 1 798 70 70 ALA C C 180.074 0.300 1 799 70 70 ALA CA C 56.660 0.300 1 800 70 70 ALA CB C 20.343 0.300 1 801 70 70 ALA N N 132.224 0.300 1 802 71 71 LYS H H 7.081 0.030 1 803 71 71 LYS HA H 3.990 0.030 1 804 71 71 LYS HB2 H 1.683 0.030 2 805 71 71 LYS HB3 H 1.754 0.030 2 806 71 71 LYS HG2 H 1.184 0.030 2 807 71 71 LYS HG3 H 1.255 0.030 2 808 71 71 LYS HD2 H 1.445 0.030 1 809 71 71 LYS HD3 H 1.445 0.030 1 810 71 71 LYS HE2 H 2.490 0.030 2 811 71 71 LYS HE3 H 2.666 0.030 2 812 71 71 LYS C C 176.613 0.300 1 813 71 71 LYS CA C 57.716 0.300 1 814 71 71 LYS CB C 31.810 0.300 1 815 71 71 LYS CG C 24.627 0.300 1 816 71 71 LYS CD C 28.629 0.300 1 817 71 71 LYS CE C 41.898 0.300 1 818 71 71 LYS N N 114.059 0.300 1 819 72 72 ALA H H 7.748 0.030 1 820 72 72 ALA HA H 4.671 0.030 1 821 72 72 ALA HB H 1.488 0.030 1 822 72 72 ALA C C 177.375 0.300 1 823 72 72 ALA CA C 50.806 0.300 1 824 72 72 ALA CB C 18.383 0.300 1 825 72 72 ALA N N 124.264 0.300 1 826 73 73 ARG H H 8.085 0.030 1 827 73 73 ARG HA H 3.709 0.030 1 828 73 73 ARG HB2 H 2.046 0.030 2 829 73 73 ARG HB3 H 2.169 0.030 2 830 73 73 ARG HG2 H 1.536 0.030 1 831 73 73 ARG HG3 H 1.536 0.030 1 832 73 73 ARG HD2 H 3.179 0.030 2 833 73 73 ARG HD3 H 3.198 0.030 2 834 73 73 ARG HE H 7.309 0.030 1 835 73 73 ARG C C 174.939 0.300 1 836 73 73 ARG CA C 57.783 0.300 1 837 73 73 ARG CB C 26.889 0.300 1 838 73 73 ARG CG C 27.560 0.300 1 839 73 73 ARG CD C 43.471 0.300 1 840 73 73 ARG N N 115.247 0.300 1 841 73 73 ARG NE N 84.214 0.300 1 842 74 74 GLY H H 8.358 0.030 1 843 74 74 GLY HA2 H 3.819 0.030 2 844 74 74 GLY HA3 H 4.432 0.030 2 845 74 74 GLY C C 173.884 0.300 1 846 74 74 GLY CA C 44.704 0.300 1 847 74 74 GLY N N 103.444 0.300 1 848 75 75 ASP H H 7.179 0.030 1 849 75 75 ASP HA H 4.803 0.030 1 850 75 75 ASP HB2 H 2.846 0.030 1 851 75 75 ASP HB3 H 2.846 0.030 1 852 75 75 ASP C C 175.437 0.300 1 853 75 75 ASP CA C 55.754 0.300 1 854 75 75 ASP CB C 42.158 0.300 1 855 75 75 ASP N N 118.696 0.300 1 856 76 76 LEU H H 8.866 0.030 1 857 76 76 LEU HA H 4.476 0.030 1 858 76 76 LEU HB2 H 1.930 0.030 2 859 76 76 LEU HB3 H 1.447 0.030 2 860 76 76 LEU HG H 1.714 0.030 1 861 76 76 LEU HD1 H 0.638 0.030 2 862 76 76 LEU HD2 H 0.149 0.030 2 863 76 76 LEU C C 178.753 0.300 1 864 76 76 LEU CA C 54.322 0.300 1 865 76 76 LEU CB C 44.247 0.300 1 866 76 76 LEU CG C 26.324 0.300 1 867 76 76 LEU CD1 C 22.342 0.300 2 868 76 76 LEU CD2 C 26.266 0.300 2 869 76 76 LEU N N 125.757 0.300 1 870 77 77 GLY H H 8.333 0.030 1 871 77 77 GLY HA2 H 3.612 0.030 2 872 77 77 GLY HA3 H 4.263 0.030 2 873 77 77 GLY C C 171.069 0.300 1 874 77 77 GLY CA C 44.628 0.300 1 875 77 77 GLY N N 109.042 0.300 1 876 78 78 ALA H H 8.141 0.030 1 877 78 78 ALA HA H 5.327 0.030 1 878 78 78 ALA HB H 1.144 0.030 1 879 78 78 ALA C C 178.957 0.300 1 880 78 78 ALA CA C 50.303 0.300 1 881 78 78 ALA CB C 20.399 0.300 1 882 78 78 ALA N N 119.448 0.300 1 883 79 79 PHE H H 8.786 0.030 1 884 79 79 PHE HA H 5.065 0.030 1 885 79 79 PHE HB2 H 3.198 0.030 1 886 79 79 PHE HB3 H 3.198 0.030 1 887 79 79 PHE HD1 H 7.228 0.030 1 888 79 79 PHE HD2 H 7.228 0.030 1 889 79 79 PHE HE1 H 7.336 0.030 1 890 79 79 PHE HE2 H 7.336 0.030 1 891 79 79 PHE HZ H 7.057 0.030 1 892 79 79 PHE C C 172.959 0.300 1 893 79 79 PHE CA C 56.076 0.300 1 894 79 79 PHE CB C 40.863 0.300 1 895 79 79 PHE CD1 C 134.201 0.300 1 896 79 79 PHE CD2 C 134.201 0.300 1 897 79 79 PHE CE1 C 129.477 0.300 1 898 79 79 PHE CE2 C 129.477 0.300 1 899 79 79 PHE CZ C 129.480 0.300 1 900 79 79 PHE N N 117.537 0.300 1 901 80 80 SER H H 8.476 0.030 1 902 80 80 SER HA H 5.377 0.030 1 903 80 80 SER HB2 H 3.974 0.030 2 904 80 80 SER HB3 H 4.102 0.030 2 905 80 80 SER C C 174.817 0.300 1 906 80 80 SER CA C 56.811 0.300 1 907 80 80 SER CB C 66.454 0.300 1 908 80 80 SER N N 114.128 0.300 1 909 81 81 ARG H H 8.841 0.030 1 910 81 81 ARG HA H 3.985 0.030 1 911 81 81 ARG HB2 H 1.559 0.030 2 912 81 81 ARG HB3 H 1.622 0.030 2 913 81 81 ARG HG2 H 0.639 0.030 2 914 81 81 ARG HG3 H 1.055 0.030 2 915 81 81 ARG HD2 H 2.731 0.030 1 916 81 81 ARG HD3 H 2.731 0.030 1 917 81 81 ARG HE H 7.560 0.030 1 918 81 81 ARG C C 177.990 0.300 1 919 81 81 ARG CA C 58.464 0.300 1 920 81 81 ARG CB C 30.427 0.300 1 921 81 81 ARG CG C 28.637 0.300 1 922 81 81 ARG CD C 43.490 0.300 1 923 81 81 ARG N N 121.302 0.300 1 924 81 81 ARG NE N 85.334 0.300 1 925 82 82 GLY H H 10.608 0.030 1 926 82 82 GLY HA2 H 4.370 0.030 2 927 82 82 GLY HA3 H 3.810 0.030 2 928 82 82 GLY C C 174.656 0.300 1 929 82 82 GLY CA C 45.227 0.300 1 930 82 82 GLY N N 113.225 0.300 1 931 83 83 GLN H H 8.004 0.030 1 932 83 83 GLN HA H 4.419 0.030 1 933 83 83 GLN HB2 H 2.118 0.030 2 934 83 83 GLN HB3 H 2.301 0.030 2 935 83 83 GLN HG2 H 2.317 0.030 2 936 83 83 GLN HG3 H 2.389 0.030 2 937 83 83 GLN HE21 H 7.578 0.030 2 938 83 83 GLN HE22 H 7.014 0.030 2 939 83 83 GLN C C 176.224 0.300 1 940 83 83 GLN CA C 57.836 0.300 1 941 83 83 GLN CB C 31.735 0.300 1 942 83 83 GLN CG C 34.933 0.300 1 943 83 83 GLN N N 119.558 0.300 1 944 83 83 GLN NE2 N 112.325 0.300 1 945 84 84 MET H H 9.058 0.030 1 946 84 84 MET HA H 4.586 0.030 1 947 84 84 MET HB2 H 1.769 0.030 1 948 84 84 MET HB3 H 1.769 0.030 1 949 84 84 MET HG2 H 1.238 0.030 1 950 84 84 MET HG3 H 1.238 0.030 1 951 84 84 MET HE H 1.143 0.030 1 952 84 84 MET C C 175.492 0.300 1 953 84 84 MET CA C 52.349 0.300 1 954 84 84 MET CB C 32.810 0.300 1 955 84 84 MET CG C 32.800 0.300 1 956 84 84 MET CE C 17.458 0.300 1 957 84 84 MET N N 118.475 0.300 1 958 85 85 GLN H H 8.477 0.030 1 959 85 85 GLN HA H 4.224 0.030 1 960 85 85 GLN HB2 H 1.954 0.030 2 961 85 85 GLN HB3 H 2.394 0.030 2 962 85 85 GLN HG2 H 2.560 0.030 1 963 85 85 GLN HG3 H 2.560 0.030 1 964 85 85 GLN HE21 H 7.602 0.030 2 965 85 85 GLN HE22 H 7.047 0.030 2 966 85 85 GLN C C 178.457 0.300 1 967 85 85 GLN CA C 57.112 0.300 1 968 85 85 GLN CB C 30.129 0.300 1 969 85 85 GLN CG C 35.005 0.300 1 970 85 85 GLN N N 118.344 0.300 1 971 85 85 GLN NE2 N 111.991 0.300 1 972 86 86 LYS H H 9.174 0.030 1 973 86 86 LYS HA H 4.241 0.030 1 974 86 86 LYS HB2 H 1.968 0.030 2 975 86 86 LYS HB3 H 2.070 0.030 2 976 86 86 LYS HG2 H 1.489 0.030 2 977 86 86 LYS HG3 H 1.548 0.030 2 978 86 86 LYS HD2 H 1.665 0.030 2 979 86 86 LYS HD3 H 1.802 0.030 2 980 86 86 LYS HE2 H 3.072 0.030 1 981 86 86 LYS HE3 H 3.072 0.030 1 982 86 86 LYS C C 174.010 0.300 1 983 86 86 LYS CA C 61.280 0.300 1 984 86 86 LYS CB C 30.208 0.300 1 985 86 86 LYS CG C 24.782 0.300 1 986 86 86 LYS CD C 28.625 0.300 1 987 86 86 LYS CE C 42.300 0.300 1 988 86 86 LYS N N 126.173 0.300 1 989 87 87 PRO HA H 4.544 0.030 1 990 87 87 PRO HB2 H 1.866 0.030 2 991 87 87 PRO HB3 H 2.562 0.030 2 992 87 87 PRO HG2 H 2.230 0.030 2 993 87 87 PRO HG3 H 2.268 0.030 2 994 87 87 PRO HD2 H 3.713 0.030 2 995 87 87 PRO HD3 H 3.917 0.030 2 996 87 87 PRO C C 179.996 0.300 1 997 87 87 PRO CA C 65.871 0.300 1 998 87 87 PRO CB C 31.131 0.300 1 999 87 87 PRO CG C 29.188 0.300 1 1000 87 87 PRO CD C 49.951 0.300 1 1001 88 88 PHE H H 6.947 0.030 1 1002 88 88 PHE HA H 3.693 0.030 1 1003 88 88 PHE HB2 H 2.399 0.030 2 1004 88 88 PHE HB3 H 3.443 0.030 2 1005 88 88 PHE HD1 H 6.171 0.030 1 1006 88 88 PHE HD2 H 6.171 0.030 1 1007 88 88 PHE HE1 H 7.089 0.030 1 1008 88 88 PHE HE2 H 7.089 0.030 1 1009 88 88 PHE HZ H 6.675 0.030 1 1010 88 88 PHE C C 176.154 0.300 1 1011 88 88 PHE CA C 60.757 0.300 1 1012 88 88 PHE CB C 40.184 0.300 1 1013 88 88 PHE CD1 C 130.906 0.300 1 1014 88 88 PHE CD2 C 130.906 0.300 1 1015 88 88 PHE CE1 C 130.905 0.300 1 1016 88 88 PHE CE2 C 130.905 0.300 1 1017 88 88 PHE CZ C 129.338 0.300 1 1018 88 88 PHE N N 115.658 0.300 1 1019 89 89 GLU H H 8.460 0.030 1 1020 89 89 GLU HA H 4.087 0.030 1 1021 89 89 GLU HB2 H 2.322 0.030 1 1022 89 89 GLU HB3 H 2.322 0.030 1 1023 89 89 GLU HG2 H 2.323 0.030 2 1024 89 89 GLU HG3 H 2.497 0.030 2 1025 89 89 GLU C C 177.604 0.300 1 1026 89 89 GLU CA C 60.305 0.300 1 1027 89 89 GLU CB C 30.395 0.300 1 1028 89 89 GLU CG C 37.651 0.300 1 1029 89 89 GLU N N 119.000 0.300 1 1030 90 90 ASP H H 9.081 0.030 1 1031 90 90 ASP HA H 4.459 0.030 1 1032 90 90 ASP HB2 H 2.600 0.030 2 1033 90 90 ASP HB3 H 2.656 0.030 2 1034 90 90 ASP C C 179.172 0.300 1 1035 90 90 ASP CA C 57.213 0.300 1 1036 90 90 ASP CB C 39.775 0.300 1 1037 90 90 ASP N N 118.131 0.300 1 1038 91 91 ALA H H 6.992 0.030 1 1039 91 91 ALA HA H 4.200 0.030 1 1040 91 91 ALA HB H 1.359 0.030 1 1041 91 91 ALA C C 179.476 0.300 1 1042 91 91 ALA CA C 54.280 0.300 1 1043 91 91 ALA CB C 20.141 0.300 1 1044 91 91 ALA N N 119.704 0.300 1 1045 92 92 ALA H H 8.510 0.030 1 1046 92 92 ALA HA H 3.775 0.030 1 1047 92 92 ALA HB H 1.411 0.030 1 1048 92 92 ALA C C 178.541 0.300 1 1049 92 92 ALA CA C 55.378 0.300 1 1050 92 92 ALA CB C 19.864 0.300 1 1051 92 92 ALA N N 120.221 0.300 1 1052 93 93 PHE H H 8.464 0.030 1 1053 93 93 PHE HA H 3.893 0.030 1 1054 93 93 PHE HB2 H 3.000 0.030 2 1055 93 93 PHE HB3 H 3.046 0.030 2 1056 93 93 PHE HD1 H 7.522 0.030 1 1057 93 93 PHE HD2 H 7.522 0.030 1 1058 93 93 PHE HE1 H 7.094 0.030 1 1059 93 93 PHE HE2 H 7.094 0.030 1 1060 93 93 PHE HZ H 7.196 0.030 1 1061 93 93 PHE C C 175.973 0.300 1 1062 93 93 PHE CA C 61.182 0.300 1 1063 93 93 PHE CB C 38.809 0.300 1 1064 93 93 PHE CD1 C 131.703 0.300 1 1065 93 93 PHE CD2 C 131.703 0.300 1 1066 93 93 PHE CE1 C 131.050 0.300 1 1067 93 93 PHE CE2 C 131.050 0.300 1 1068 93 93 PHE CZ C 129.323 0.300 1 1069 93 93 PHE N N 109.829 0.300 1 1070 94 94 ALA H H 7.026 0.030 1 1071 94 94 ALA HA H 4.469 0.030 1 1072 94 94 ALA HB H 1.502 0.030 1 1073 94 94 ALA C C 177.945 0.300 1 1074 94 94 ALA CA C 51.994 0.300 1 1075 94 94 ALA CB C 19.687 0.300 1 1076 94 94 ALA N N 119.296 0.300 1 1077 95 95 LEU H H 7.002 0.030 1 1078 95 95 LEU HA H 4.262 0.030 1 1079 95 95 LEU HB2 H 1.508 0.030 2 1080 95 95 LEU HB3 H 1.773 0.030 2 1081 95 95 LEU HG H 2.093 0.030 1 1082 95 95 LEU HD1 H 0.794 0.030 2 1083 95 95 LEU HD2 H 0.550 0.030 2 1084 95 95 LEU C C 177.984 0.300 1 1085 95 95 LEU CA C 54.614 0.300 1 1086 95 95 LEU CB C 42.985 0.300 1 1087 95 95 LEU CG C 25.558 0.300 1 1088 95 95 LEU CD1 C 26.301 0.300 2 1089 95 95 LEU CD2 C 22.130 0.300 2 1090 95 95 LEU N N 120.076 0.300 1 1091 96 96 ARG H H 8.898 0.030 1 1092 96 96 ARG HA H 4.373 0.030 1 1093 96 96 ARG HB2 H 1.579 0.030 2 1094 96 96 ARG HB3 H 1.898 0.030 2 1095 96 96 ARG HG2 H 1.730 0.030 1 1096 96 96 ARG HG3 H 1.730 0.030 1 1097 96 96 ARG HD2 H 3.186 0.030 1 1098 96 96 ARG HD3 H 3.186 0.030 1 1099 96 96 ARG HE H 7.240 0.030 1 1100 96 96 ARG C C 177.046 0.300 1 1101 96 96 ARG CA C 55.103 0.300 1 1102 96 96 ARG CB C 30.923 0.300 1 1103 96 96 ARG CG C 27.917 0.300 1 1104 96 96 ARG CD C 43.137 0.300 1 1105 96 96 ARG N N 122.307 0.300 1 1106 96 96 ARG NE N 84.871 0.300 1 1107 97 97 THR H H 8.557 0.030 1 1108 97 97 THR HA H 3.215 0.030 1 1109 97 97 THR HB H 3.891 0.030 1 1110 97 97 THR HG2 H 0.998 0.030 1 1111 97 97 THR C C 175.770 0.300 1 1112 97 97 THR CA C 66.525 0.300 1 1113 97 97 THR CB C 67.472 0.300 1 1114 97 97 THR CG2 C 22.773 0.300 1 1115 97 97 THR N N 117.382 0.300 1 1116 98 98 GLY H H 8.892 0.030 1 1117 98 98 GLY HA2 H 3.673 0.030 2 1118 98 98 GLY HA3 H 4.233 0.030 2 1119 98 98 GLY C C 173.240 0.300 1 1120 98 98 GLY CA C 45.082 0.300 1 1121 98 98 GLY N N 115.800 0.300 1 1122 99 99 GLU H H 8.172 0.030 1 1123 99 99 GLU HA H 4.341 0.030 1 1124 99 99 GLU HB2 H 1.935 0.030 2 1125 99 99 GLU HB3 H 2.216 0.030 2 1126 99 99 GLU HG2 H 2.244 0.030 2 1127 99 99 GLU HG3 H 2.288 0.030 2 1128 99 99 GLU C C 173.097 0.300 1 1129 99 99 GLU CA C 55.880 0.300 1 1130 99 99 GLU CB C 32.364 0.300 1 1131 99 99 GLU CG C 36.902 0.300 1 1132 99 99 GLU N N 122.037 0.300 1 1133 100 100 MET H H 8.266 0.030 1 1134 100 100 MET HA H 5.658 0.030 1 1135 100 100 MET HB2 H 1.820 0.030 2 1136 100 100 MET HB3 H 2.175 0.030 2 1137 100 100 MET HG2 H 2.348 0.030 2 1138 100 100 MET HG3 H 3.042 0.030 2 1139 100 100 MET HE H 2.235 0.030 1 1140 100 100 MET C C 176.379 0.300 1 1141 100 100 MET CA C 53.023 0.300 1 1142 100 100 MET CB C 37.635 0.300 1 1143 100 100 MET CG C 31.633 0.300 1 1144 100 100 MET CE C 17.108 0.300 1 1145 100 100 MET N N 122.953 0.300 1 1146 101 101 SER H H 9.645 0.030 1 1147 101 101 SER HA H 4.419 0.030 1 1148 101 101 SER HB2 H 3.696 0.030 2 1149 101 101 SER HB3 H 4.396 0.030 2 1150 101 101 SER C C 174.721 0.300 1 1151 101 101 SER CA C 59.226 0.300 1 1152 101 101 SER CB C 65.380 0.300 1 1153 101 101 SER N N 123.349 0.300 1 1154 102 102 GLY H H 7.789 0.030 1 1155 102 102 GLY HA2 H 3.900 0.030 2 1156 102 102 GLY HA3 H 4.496 0.030 2 1157 102 102 GLY C C 171.318 0.300 1 1158 102 102 GLY CA C 44.609 0.300 1 1159 102 102 GLY N N 103.189 0.300 1 1160 103 103 PRO HA H 4.342 0.030 1 1161 103 103 PRO HB2 H 1.679 0.030 2 1162 103 103 PRO HB3 H 1.742 0.030 2 1163 103 103 PRO HG2 H 1.788 0.030 2 1164 103 103 PRO HG3 H 2.271 0.030 2 1165 103 103 PRO HD2 H 3.557 0.030 2 1166 103 103 PRO HD3 H 3.619 0.030 2 1167 103 103 PRO C C 177.092 0.300 1 1168 103 103 PRO CA C 63.771 0.300 1 1169 103 103 PRO CB C 31.588 0.300 1 1170 103 103 PRO CG C 28.244 0.300 1 1171 103 103 PRO CD C 49.155 0.300 1 1172 104 104 VAL H H 9.205 0.030 1 1173 104 104 VAL HA H 4.328 0.030 1 1174 104 104 VAL HB H 1.777 0.030 1 1175 104 104 VAL HG1 H 0.928 0.030 2 1176 104 104 VAL HG2 H 0.720 0.030 2 1177 104 104 VAL C C 174.916 0.300 1 1178 104 104 VAL CA C 61.629 0.300 1 1179 104 104 VAL CB C 35.298 0.300 1 1180 104 104 VAL CG1 C 20.948 0.300 2 1181 104 104 VAL CG2 C 20.749 0.300 2 1182 104 104 VAL N N 127.266 0.300 1 1183 105 105 PHE H H 9.115 0.030 1 1184 105 105 PHE HA H 5.102 0.030 1 1185 105 105 PHE HB2 H 3.123 0.030 1 1186 105 105 PHE HB3 H 3.123 0.030 1 1187 105 105 PHE HD1 H 7.444 0.030 1 1188 105 105 PHE HD2 H 7.444 0.030 1 1189 105 105 PHE HE1 H 7.259 0.030 1 1190 105 105 PHE HE2 H 7.259 0.030 1 1191 105 105 PHE HZ H 7.330 0.030 1 1192 105 105 PHE C C 175.914 0.300 1 1193 105 105 PHE CA C 57.990 0.300 1 1194 105 105 PHE CB C 39.785 0.300 1 1195 105 105 PHE CD1 C 132.488 0.300 1 1196 105 105 PHE CD2 C 132.488 0.300 1 1197 105 105 PHE CE1 C 130.962 0.300 1 1198 105 105 PHE CE2 C 130.962 0.300 1 1199 105 105 PHE CZ C 129.810 0.300 1 1200 105 105 PHE N N 127.902 0.300 1 1201 106 106 THR H H 9.090 0.030 1 1202 106 106 THR HA H 4.989 0.030 1 1203 106 106 THR HB H 4.760 0.030 1 1204 106 106 THR HG2 H 1.241 0.030 1 1205 106 106 THR C C 175.584 0.300 1 1206 106 106 THR CA C 60.605 0.300 1 1207 106 106 THR CB C 71.795 0.300 1 1208 106 106 THR CG2 C 21.393 0.300 1 1209 106 106 THR N N 112.928 0.300 1 1210 107 107 ASP H H 9.022 0.030 1 1211 107 107 ASP HA H 4.681 0.030 1 1212 107 107 ASP HB2 H 2.825 0.030 1 1213 107 107 ASP HB3 H 2.825 0.030 1 1214 107 107 ASP C C 178.558 0.300 1 1215 107 107 ASP CA C 56.323 0.300 1 1216 107 107 ASP CB C 40.531 0.300 1 1217 107 107 ASP N N 117.850 0.300 1 1218 108 108 SER H H 9.100 0.030 1 1219 108 108 SER HA H 4.695 0.030 1 1220 108 108 SER HB2 H 3.934 0.030 1 1221 108 108 SER HB3 H 3.934 0.030 1 1222 108 108 SER C C 175.740 0.300 1 1223 108 108 SER CA C 61.096 0.300 1 1224 108 108 SER CB C 63.616 0.300 1 1225 108 108 SER N N 114.728 0.300 1 1226 109 109 GLY H H 7.678 0.030 1 1227 109 109 GLY HA2 H 3.485 0.030 2 1228 109 109 GLY HA3 H 3.955 0.030 2 1229 109 109 GLY C C 169.005 0.300 1 1230 109 109 GLY CA C 45.476 0.300 1 1231 109 109 GLY N N 109.972 0.300 1 1232 110 110 ILE H H 8.348 0.030 1 1233 110 110 ILE HA H 5.089 0.030 1 1234 110 110 ILE HB H 1.515 0.030 1 1235 110 110 ILE HG12 H 0.873 0.030 2 1236 110 110 ILE HG13 H 1.664 0.030 2 1237 110 110 ILE HG2 H 0.461 0.030 1 1238 110 110 ILE HD1 H 0.780 0.030 1 1239 110 110 ILE C C 173.938 0.300 1 1240 110 110 ILE CA C 60.049 0.300 1 1241 110 110 ILE CB C 39.353 0.300 1 1242 110 110 ILE CG1 C 26.882 0.300 1 1243 110 110 ILE CG2 C 18.271 0.300 1 1244 110 110 ILE CD1 C 15.528 0.300 1 1245 110 110 ILE N N 123.286 0.300 1 1246 111 111 HIS H H 9.951 0.030 1 1247 111 111 HIS HA H 6.041 0.030 1 1248 111 111 HIS HB2 H 2.929 0.030 2 1249 111 111 HIS HB3 H 3.145 0.030 2 1250 111 111 HIS HD2 H 7.189 0.030 1 1251 111 111 HIS HE1 H 7.794 0.030 1 1252 111 111 HIS C C 176.969 0.300 1 1253 111 111 HIS CA C 53.838 0.300 1 1254 111 111 HIS CB C 32.192 0.300 1 1255 111 111 HIS CD2 C 130.112 0.300 1 1256 111 111 HIS CE1 C 136.795 0.300 1 1257 111 111 HIS N N 124.389 0.300 1 1258 112 112 ILE H H 8.544 0.030 1 1259 112 112 ILE HA H 4.183 0.030 1 1260 112 112 ILE HB H 1.776 0.030 1 1261 112 112 ILE HG12 H 0.986 0.030 2 1262 112 112 ILE HG13 H 1.877 0.030 2 1263 112 112 ILE HG2 H 1.067 0.030 1 1264 112 112 ILE HD1 H 1.008 0.030 1 1265 112 112 ILE C C 175.492 0.300 1 1266 112 112 ILE CA C 62.467 0.300 1 1267 112 112 ILE CB C 41.674 0.300 1 1268 112 112 ILE CG1 C 26.944 0.300 1 1269 112 112 ILE CG2 C 19.334 0.300 1 1270 112 112 ILE CD1 C 14.835 0.300 1 1271 112 112 ILE N N 115.690 0.300 1 1272 113 113 ILE H H 8.837 0.030 1 1273 113 113 ILE HA H 4.724 0.030 1 1274 113 113 ILE HB H 1.329 0.030 1 1275 113 113 ILE HG12 H 0.529 0.030 2 1276 113 113 ILE HG13 H 1.386 0.030 2 1277 113 113 ILE HG2 H 0.661 0.030 1 1278 113 113 ILE HD1 H -0.110 0.030 1 1279 113 113 ILE C C 172.704 0.300 1 1280 113 113 ILE CA C 61.418 0.300 1 1281 113 113 ILE CB C 41.595 0.300 1 1282 113 113 ILE CG1 C 27.474 0.300 1 1283 113 113 ILE CG2 C 18.134 0.300 1 1284 113 113 ILE CD1 C 14.672 0.300 1 1285 113 113 ILE N N 125.249 0.300 1 1286 114 114 LEU H H 8.797 0.030 1 1287 114 114 LEU HA H 4.845 0.030 1 1288 114 114 LEU HB2 H 0.031 0.030 2 1289 114 114 LEU HB3 H 0.791 0.030 2 1290 114 114 LEU HG H 0.869 0.030 1 1291 114 114 LEU HD1 H 0.467 0.030 2 1292 114 114 LEU HD2 H 0.326 0.030 2 1293 114 114 LEU C C 175.600 0.300 1 1294 114 114 LEU CA C 53.043 0.300 1 1295 114 114 LEU CB C 45.508 0.300 1 1296 114 114 LEU CG C 27.019 0.300 1 1297 114 114 LEU CD1 C 22.607 0.300 2 1298 114 114 LEU CD2 C 25.835 0.300 2 1299 114 114 LEU N N 128.739 0.300 1 1300 115 115 ARG H H 8.151 0.030 1 1301 115 115 ARG HA H 5.100 0.030 1 1302 115 115 ARG HB2 H 1.928 0.030 2 1303 115 115 ARG HB3 H 2.086 0.030 2 1304 115 115 ARG HG2 H 1.163 0.030 2 1305 115 115 ARG HG3 H 1.589 0.030 2 1306 115 115 ARG HD2 H 2.436 0.030 2 1307 115 115 ARG HD3 H 2.833 0.030 2 1308 115 115 ARG HE H 7.755 0.030 1 1309 115 115 ARG C C 176.065 0.300 1 1310 115 115 ARG CA C 56.501 0.300 1 1311 115 115 ARG CB C 29.988 0.300 1 1312 115 115 ARG CG C 29.852 0.300 1 1313 115 115 ARG CD C 43.581 0.300 1 1314 115 115 ARG N N 127.518 0.300 1 1315 115 115 ARG NE N 88.017 0.300 1 1316 116 116 THR H H 9.057 0.030 1 1317 116 116 THR HA H 4.397 0.030 1 1318 116 116 THR HB H 4.193 0.030 1 1319 116 116 THR HG2 H 1.022 0.030 1 1320 116 116 THR C C 175.408 0.300 1 1321 116 116 THR CA C 62.113 0.300 1 1322 116 116 THR CB C 69.511 0.300 1 1323 116 116 THR CG2 C 21.899 0.300 1 1324 116 116 THR N N 120.996 0.300 1 1325 117 117 GLU H H 7.982 0.030 1 1326 117 117 GLU HA H 4.101 0.030 1 1327 117 117 GLU HB2 H 1.764 0.030 2 1328 117 117 GLU HB3 H 1.962 0.030 2 1329 117 117 GLU HG2 H 2.159 0.030 2 1330 117 117 GLU HG3 H 2.363 0.030 2 1331 117 117 GLU C C 181.374 0.300 1 1332 117 117 GLU CA C 58.319 0.300 1 1333 117 117 GLU CB C 33.523 0.300 1 1334 117 117 GLU CG C 36.836 0.300 1 1335 117 117 GLU N N 126.278 0.300 1 stop_ save_