data_34260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Nrd1 CID - Sen1 NIM complex ; _BMRB_accession_number 34260 _BMRB_flat_file_name bmr34260.str _Entry_type original _Submission_date 2018-04-17 _Accession_date 2018-04-17 _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 Jasnovidova O. . . 2 Kubicek K. . . 3 Stefl R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 798 "13C chemical shifts" 470 "15N chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-31 original BMRB . stop_ _Original_release_date 2019-03-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of Nrd1 CID - Sen1 NIM complex ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jasnovidova O. . . 2 Kubicek K. . . 3 Stefl R. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein NRD1, Helicase SEN1 (E.C.3.6.4.-)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 18315.674 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; MQQDDDFQNFVATLESFKDL KSGISGSRIKKLTTYALDHI DIESKIISLIIDYSRLCPDS HKLGSLYIIDSIGRAYLDET RSNSNSSSNKPGTCAHAINT LGEVIQELLSDAIAKSNQDH KEKIRMLLDIWDRSGLFQKS YLNAIRSKCFAMDLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLN 4 ASP 5 ASP 6 ASP 7 PHE 8 GLN 9 ASN 10 PHE 11 VAL 12 ALA 13 THR 14 LEU 15 GLU 16 SER 17 PHE 18 LYS 19 ASP 20 LEU 21 LYS 22 SER 23 GLY 24 ILE 25 SER 26 GLY 27 SER 28 ARG 29 ILE 30 LYS 31 LYS 32 LEU 33 THR 34 THR 35 TYR 36 ALA 37 LEU 38 ASP 39 HIS 40 ILE 41 ASP 42 ILE 43 GLU 44 SER 45 LYS 46 ILE 47 ILE 48 SER 49 LEU 50 ILE 51 ILE 52 ASP 53 TYR 54 SER 55 ARG 56 LEU 57 CYS 58 PRO 59 ASP 60 SER 61 HIS 62 LYS 63 LEU 64 GLY 65 SER 66 LEU 67 TYR 68 ILE 69 ILE 70 ASP 71 SER 72 ILE 73 GLY 74 ARG 75 ALA 76 TYR 77 LEU 78 ASP 79 GLU 80 THR 81 ARG 82 SER 83 ASN 84 SER 85 ASN 86 SER 87 SER 88 SER 89 ASN 90 LYS 91 PRO 92 GLY 93 THR 94 CYS 95 ALA 96 HIS 97 ALA 98 ILE 99 ASN 100 THR 101 LEU 102 GLY 103 GLU 104 VAL 105 ILE 106 GLN 107 GLU 108 LEU 109 LEU 110 SER 111 ASP 112 ALA 113 ILE 114 ALA 115 LYS 116 SER 117 ASN 118 GLN 119 ASP 120 HIS 121 LYS 122 GLU 123 LYS 124 ILE 125 ARG 126 MET 127 LEU 128 LEU 129 ASP 130 ILE 131 TRP 132 ASP 133 ARG 134 SER 135 GLY 136 LEU 137 PHE 138 GLN 139 LYS 140 SER 141 TYR 142 LEU 143 ASN 144 ALA 145 ILE 146 ARG 147 SER 148 LYS 149 CYS 150 PHE 151 ALA 152 MET 153 ASP 154 LEU 155 GLU 156 HIS 157 HIS 158 HIS 159 HIS 160 HIS 161 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1371.274 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; DDDEDDYTPSIS ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASP 3 ASP 4 GLU 5 ASP 6 ASP 7 TYR 8 THR 9 PRO 10 SER 11 ILE 12 SER 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 "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'NRD1, YNL251C, N0868' $entity_2 "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] CTD-interacting domain of Nrd1, 1.5 mM ASP-ASP-ASP-GLU-ASP-ASP-TYR-THR-PRO-SER-ILE-SER, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 16 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_HCCCONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_4D_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCCH TOCSY' _Sample_label $sample_1 save_ save_F1-13C/15N-filtered_NOESY-[13C,1H]-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1-13C/15N-filtered NOESY-[13C,1H]-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' 100 . mM pH 8.0 . pH pressure 1 . atm temperature 293 . 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 DMSO C 13 'methyl carbons' ppm 0 na direct . . . 1 water H 1 protons ppm 4.7 na direct . . . 1 urea N 15 nitrogen ppm 75 na direct . . . 1 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_ _Experiment_label '3D HNCACB' HCCCONH '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCA' '3D HBHA(CO)NH' '4D HCCH TOCSY' 'F1-13C/15N-filtered NOESY-[13C,1H]-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 4 4 ASP HA H 4.518 0 . 2 4 4 ASP HB2 H 2.61 0 . 3 4 4 ASP HB3 H 2.61 0 . 4 4 4 ASP CA C 51.519 0 . 5 5 5 ASP H H 8.234 0.01 . 6 5 5 ASP HA H 4.452 0.004 . 7 5 5 ASP HB2 H 2.628 0.013 . 8 5 5 ASP HB3 H 2.628 0.013 . 9 5 5 ASP CA C 52.461 0.136 . 10 5 5 ASP CB C 38.377 0.12 . 11 5 5 ASP N N 120.996 0.031 . 12 6 6 ASP H H 8.501 0.006 . 13 6 6 ASP HA H 4.491 0.012 . 14 6 6 ASP HB2 H 2.818 0.018 . 15 6 6 ASP HB3 H 2.818 0.018 . 16 6 6 ASP CA C 52.669 0.101 . 17 6 6 ASP CB C 38.146 0.073 . 18 6 6 ASP N N 120.887 0.032 . 19 7 7 PHE H H 8.343 0.011 . 20 7 7 PHE HA H 4.103 0.019 . 21 7 7 PHE HB2 H 3.115 0.006 . 22 7 7 PHE HB3 H 2.805 0.014 . 23 7 7 PHE HD1 H 7.145 0.001 . 24 7 7 PHE HD2 H 7.145 0.001 . 25 7 7 PHE HE1 H 7.148 0.005 . 26 7 7 PHE HE2 H 7.148 0.005 . 27 7 7 PHE HZ H 6.897 0.004 . 28 7 7 PHE CA C 58.649 0.092 . 29 7 7 PHE CB C 36.364 0.08 . 30 7 7 PHE CD1 C 129.316 0.035 . 31 7 7 PHE CE1 C 127.701 0.009 . 32 7 7 PHE CZ C 126.254 0 . 33 7 7 PHE N N 122.754 0.086 . 34 8 8 GLN H H 8.484 0.007 . 35 8 8 GLN HA H 3.751 0.007 . 36 8 8 GLN HB2 H 1.977 0.01 . 37 8 8 GLN HB3 H 1.968 0.01 . 38 8 8 GLN HG2 H 2.353 0.014 . 39 8 8 GLN HG3 H 2.353 0.014 . 40 8 8 GLN HE21 H 7.493 0.004 . 41 8 8 GLN HE22 H 6.847 0.005 . 42 8 8 GLN CA C 55.618 0.12 . 43 8 8 GLN CB C 24.526 0.131 . 44 8 8 GLN CG C 30.839 0.124 . 45 8 8 GLN N N 116.233 0.075 . 46 8 8 GLN NE2 N 112.121 0.071 . 47 9 9 ASN H H 7.807 0.007 . 48 9 9 ASN HA H 4.305 0.013 . 49 9 9 ASN HB2 H 2.751 0.026 . 50 9 9 ASN HB3 H 2.702 0.016 . 51 9 9 ASN HD21 H 7.561 0.002 . 52 9 9 ASN HD22 H 6.939 0.007 . 53 9 9 ASN CA C 53.2 0.122 . 54 9 9 ASN CB C 35.748 0.172 . 55 9 9 ASN N N 118.245 0.049 . 56 9 9 ASN ND2 N 111.603 0.024 . 57 10 10 PHE H H 6.939 0.008 . 58 10 10 PHE HA H 3.454 0.012 . 59 10 10 PHE HB2 H 2.308 0.008 . 60 10 10 PHE HB3 H 1.19 0.017 . 61 10 10 PHE HD1 H 6.485 0.007 . 62 10 10 PHE HD2 H 6.485 0.007 . 63 10 10 PHE HE1 H 6.484 0 . 64 10 10 PHE HE2 H 6.484 0 . 65 10 10 PHE CA C 58.916 0.107 . 66 10 10 PHE CB C 34.928 0.106 . 67 10 10 PHE CD1 C 130.346 0.019 . 68 10 10 PHE CE1 C 130.308 0 . 69 10 10 PHE N N 125 0.037 . 70 11 11 VAL H H 7.464 0.005 . 71 11 11 VAL HA H 2.831 0.013 . 72 11 11 VAL HB H 1.637 0.014 . 73 11 11 VAL HG1 H 0.434 0.005 . 74 11 11 VAL HG2 H 0.684 0.075 . 75 11 11 VAL CA C 64.018 0.095 . 76 11 11 VAL CB C 29.14 0.106 . 77 11 11 VAL CG1 C 20.504 0.094 . 78 11 11 VAL CG2 C 18.48 0.098 . 79 11 11 VAL N N 118.525 0.039 . 80 12 12 ALA H H 8.022 0.005 . 81 12 12 ALA HA H 3.865 0.022 . 82 12 12 ALA HB H 1.278 0.007 . 83 12 12 ALA CA C 52.117 0.14 . 84 12 12 ALA CB C 15.342 0.179 . 85 12 12 ALA N N 119.18 0.021 . 86 13 13 THR H H 7.65 0.004 . 87 13 13 THR HA H 3.615 0.017 . 88 13 13 THR HB H 3.895 0.009 . 89 13 13 THR HG2 H 0.905 0.016 . 90 13 13 THR CA C 63.95 0.095 . 91 13 13 THR CB C 64.925 0.142 . 92 13 13 THR CG2 C 18.89 0.154 . 93 13 13 THR N N 116.468 0.056 . 94 14 14 LEU H H 8.014 0.006 . 95 14 14 LEU HA H 3.632 0.006 . 96 14 14 LEU HB2 H 1.546 0.015 . 97 14 14 LEU HB3 H 0.474 0.01 . 98 14 14 LEU HG H 0.879 0.003 . 99 14 14 LEU HD1 H -0.199 0.009 . 100 14 14 LEU HD2 H 0.474 0.006 . 101 14 14 LEU CA C 55.479 0.111 . 102 14 14 LEU CB C 38.68 0.128 . 103 14 14 LEU CG C 23.697 0 . 104 14 14 LEU CD1 C 20.231 0.139 . 105 14 14 LEU CD2 C 24.344 0.169 . 106 14 14 LEU N N 126.387 0.067 . 107 15 15 GLU H H 8.507 0.009 . 108 15 15 GLU HA H 3.82 0.015 . 109 15 15 GLU HB2 H 1.889 0.011 . 110 15 15 GLU HB3 H 1.889 0.011 . 111 15 15 GLU HG2 H 2.216 0.015 . 112 15 15 GLU HG3 H 2.157 0.008 . 113 15 15 GLU CA C 56.242 0.157 . 114 15 15 GLU CB C 26.684 0.129 . 115 15 15 GLU CG C 33.703 0.112 . 116 15 15 GLU N N 116.065 0.052 . 117 16 16 SER H H 7.669 0.006 . 118 16 16 SER HA H 4.199 0.005 . 119 16 16 SER HB2 H 3.928 0.004 . 120 16 16 SER HB3 H 3.928 0.004 . 121 16 16 SER CA C 58.49 0.075 . 122 16 16 SER CB C 59.713 0.014 . 123 16 16 SER N N 114.528 0.044 . 124 17 17 PHE H H 8.101 0.005 . 125 17 17 PHE HA H 3.815 0.012 . 126 17 17 PHE HB2 H 3.333 0.016 . 127 17 17 PHE HB3 H 2.868 0.018 . 128 17 17 PHE HD1 H 7.399 0.002 . 129 17 17 PHE HD2 H 7.399 0.002 . 130 17 17 PHE HE1 H 7.396 0 . 131 17 17 PHE HE2 H 7.396 0 . 132 17 17 PHE HZ H 6.671 0.004 . 133 17 17 PHE CA C 59.206 0.053 . 134 17 17 PHE CB C 35.727 0.026 . 135 17 17 PHE CD1 C 129.611 0.005 . 136 17 17 PHE CE1 C 129.617 0 . 137 17 17 PHE CZ C 127.274 0.019 . 138 17 17 PHE N N 124.145 0.064 . 139 18 18 LYS H H 7.857 0.009 . 140 18 18 LYS HA H 3.931 0.006 . 141 18 18 LYS HB2 H 1.816 0.003 . 142 18 18 LYS HB3 H 1.816 0.003 . 143 18 18 LYS HG2 H 1.575 0 . 144 18 18 LYS HG3 H 1.288 0 . 145 18 18 LYS HD2 H 1.655 0 . 146 18 18 LYS HD3 H 1.655 0 . 147 18 18 LYS HE2 H 2.812 0 . 148 18 18 LYS HE3 H 2.812 0 . 149 18 18 LYS CA C 56.672 0.052 . 150 18 18 LYS CB C 29.305 0.042 . 151 18 18 LYS CG C 23.905 0.069 . 152 18 18 LYS CD C 26.84 0 . 153 18 18 LYS CE C 39.303 0 . 154 18 18 LYS N N 116.556 0.057 . 155 19 19 ASP H H 7.299 0.009 . 156 19 19 ASP HA H 4.496 0.012 . 157 19 19 ASP HB2 H 2.739 0.01 . 158 19 19 ASP HB3 H 2.616 0.013 . 159 19 19 ASP CA C 52.18 0.087 . 160 19 19 ASP CB C 38.588 0.13 . 161 19 19 ASP N N 116.442 0.045 . 162 20 20 LEU H H 7.23 0.005 . 163 20 20 LEU HA H 4.384 0.013 . 164 20 20 LEU HB2 H 1.662 0.028 . 165 20 20 LEU HB3 H 1.332 0.008 . 166 20 20 LEU HG H 1.586 0.011 . 167 20 20 LEU HD1 H 0.22 0.004 . 168 20 20 LEU HD2 H 0.588 0.006 . 169 20 20 LEU CA C 50.797 0.18 . 170 20 20 LEU CB C 39.692 0.133 . 171 20 20 LEU CG C 23.319 0.16 . 172 20 20 LEU CD1 C 24.138 0.085 . 173 20 20 LEU CD2 C 19.304 0.116 . 174 20 20 LEU N N 119.712 0.046 . 175 21 21 LYS H H 9.441 0.012 . 176 21 21 LYS HA H 4.044 0.019 . 177 21 21 LYS HB2 H 1.868 0.014 . 178 21 21 LYS HB3 H 1.786 0.012 . 179 21 21 LYS HG2 H 1.449 0 . 180 21 21 LYS HG3 H 1.449 0 . 181 21 21 LYS HD2 H 1.632 0.005 . 182 21 21 LYS HD3 H 1.632 0.005 . 183 21 21 LYS HE2 H 2.921 0.005 . 184 21 21 LYS HE3 H 2.921 0.005 . 185 21 21 LYS CA C 56.822 0.054 . 186 21 21 LYS CB C 29.33 0.106 . 187 21 21 LYS CG C 22.119 0.127 . 188 21 21 LYS CD C 26.297 0.051 . 189 21 21 LYS CE C 39.351 0.026 . 190 21 21 LYS N N 126.471 0.061 . 191 22 22 SER H H 8.771 0.01 . 192 22 22 SER HA H 4.319 0.006 . 193 22 22 SER HB2 H 3.879 0.015 . 194 22 22 SER HB3 H 3.948 0.005 . 195 22 22 SER CA C 55.523 0.018 . 196 22 22 SER CB C 62.208 0.082 . 197 22 22 SER N N 110.158 0.024 . 198 23 23 GLY H H 6.596 0.003 . 199 23 23 GLY HA2 H 3.341 0.001 . 200 23 23 GLY HA3 H 3.2 0.022 . 201 23 23 GLY CA C 43.584 0.094 . 202 23 23 GLY N N 106.338 0.029 . 203 24 24 ILE H H 7.957 0.017 . 204 24 24 ILE HA H 3.982 0.004 . 205 24 24 ILE HB H 1.544 0.015 . 206 24 24 ILE HG12 H 1.41 0 . 207 24 24 ILE HG13 H 0.593 0.004 . 208 24 24 ILE HG2 H 1.014 0.008 . 209 24 24 ILE HD1 H 0.822 0 . 210 24 24 ILE CA C 59.174 0.099 . 211 24 24 ILE CB C 39.477 0.069 . 212 24 24 ILE CG1 C 26.151 0.095 . 213 24 24 ILE CG2 C 16.277 0.101 . 214 24 24 ILE CD1 C 11.668 0 . 215 24 24 ILE N N 119.161 0.055 . 216 25 25 SER H H 5.651 0.007 . 217 25 25 SER HA H 4.982 0.01 . 218 25 25 SER HB2 H 3.641 0.008 . 219 25 25 SER HB3 H 2.78 0.005 . 220 25 25 SER CA C 52.835 0.04 . 221 25 25 SER CB C 61.897 0.151 . 222 25 25 SER N N 117.397 0.037 . 223 26 26 GLY H H 8.021 0.002 . 224 26 26 GLY HA2 H 4.036 0.028 . 225 26 26 GLY HA3 H 3.576 0.017 . 226 26 26 GLY CA C 45.6 0.111 . 227 26 26 GLY N N 123.206 0 . 228 27 27 SER H H 9.939 0.025 . 229 27 27 SER HA H 3.749 0 . 230 27 27 SER CA C 59.279 0.094 . 231 27 27 SER N N 120.617 0.043 . 232 28 28 ARG H H 8.023 0.007 . 233 28 28 ARG HA H 3.858 0.015 . 234 28 28 ARG HB2 H 1.307 0 . 235 28 28 ARG HB3 H 1.123 0 . 236 28 28 ARG CA C 56.696 0.112 . 237 28 28 ARG CB C 28.671 0.097 . 238 28 28 ARG N N 123.19 0.058 . 239 29 29 ILE H H 8.348 0.007 . 240 29 29 ILE HA H 3.463 0.005 . 241 29 29 ILE HB H 1.819 0.005 . 242 29 29 ILE HG12 H 2.148 0.004 . 243 29 29 ILE HG13 H 0.677 0.005 . 244 29 29 ILE HG2 H 0.609 0.146 . 245 29 29 ILE HD1 H 0.359 0.003 . 246 29 29 ILE CA C 64.425 0.093 . 247 29 29 ILE CB C 34.861 0.048 . 248 29 29 ILE CG1 C 29.092 0.131 . 249 29 29 ILE CG2 C 15.655 0.155 . 250 29 29 ILE CD1 C 11.155 0.13 . 251 29 29 ILE N N 120.526 0.086 . 252 30 30 LYS H H 8.225 0.013 . 253 30 30 LYS HA H 3.988 0.008 . 254 30 30 LYS HB2 H 1.912 0.02 . 255 30 30 LYS HB3 H 1.912 0.02 . 256 30 30 LYS HG2 H 1.449 0 . 257 30 30 LYS HG3 H 1.354 0 . 258 30 30 LYS HD2 H 1.562 0 . 259 30 30 LYS HD3 H 1.562 0 . 260 30 30 LYS HE2 H 2.819 0.001 . 261 30 30 LYS HE3 H 2.819 0.001 . 262 30 30 LYS CA C 57.499 0.123 . 263 30 30 LYS CB C 28.856 0.136 . 264 30 30 LYS CG C 22.333 0.165 . 265 30 30 LYS CD C 26.39 0.005 . 266 30 30 LYS CE C 39.286 0.001 . 267 30 30 LYS N N 124.123 0.04 . 268 31 31 LYS H H 7.478 0.01 . 269 31 31 LYS HA H 4.044 0.008 . 270 31 31 LYS HB2 H 1.875 0.023 . 271 31 31 LYS HB3 H 1.875 0.023 . 272 31 31 LYS HG2 H 1.494 0.013 . 273 31 31 LYS HG3 H 1.439 0.001 . 274 31 31 LYS HE2 H 2.817 0.001 . 275 31 31 LYS HE3 H 2.817 0.001 . 276 31 31 LYS CA C 57.374 0.118 . 277 31 31 LYS CB C 29.9 0.146 . 278 31 31 LYS CG C 22.478 0.05 . 279 31 31 LYS CE C 39.441 0 . 280 31 31 LYS N N 120.471 0.134 . 281 32 32 LEU H H 8.13 0.007 . 282 32 32 LEU HA H 4.074 0.015 . 283 32 32 LEU HB2 H 1.957 0.016 . 284 32 32 LEU HB3 H 1.277 0.014 . 285 32 32 LEU HG H 1.84 0.005 . 286 32 32 LEU HD1 H -0.022 0.007 . 287 32 32 LEU HD2 H 0.356 0.006 . 288 32 32 LEU CA C 55.35 0.153 . 289 32 32 LEU CB C 39.457 0.082 . 290 32 32 LEU CG C 23.245 0.103 . 291 32 32 LEU CD1 C 20.422 0.067 . 292 32 32 LEU CD2 C 25.825 0.091 . 293 32 32 LEU N N 118.251 0.055 . 294 33 33 THR H H 8.039 0.009 . 295 33 33 THR HA H 3.657 0.012 . 296 33 33 THR HB H 4.299 0.007 . 297 33 33 THR HG2 H 0.99 0.005 . 298 33 33 THR CA C 64.601 0.138 . 299 33 33 THR CB C 65.882 0.081 . 300 33 33 THR CG2 C 18.321 0.076 . 301 33 33 THR N N 116.422 0.088 . 302 34 34 THR H H 8.669 0.007 . 303 34 34 THR HA H 3.76 0.005 . 304 34 34 THR HB H 4.136 0.008 . 305 34 34 THR HG2 H 1.179 0.011 . 306 34 34 THR CA C 64.053 0.188 . 307 34 34 THR CB C 66.428 0.11 . 308 34 34 THR CG2 C 19.167 0.161 . 309 34 34 THR N N 119.002 0.048 . 310 35 35 TYR H H 7.645 0.006 . 311 35 35 TYR HA H 4.2 0.014 . 312 35 35 TYR HB2 H 3.3 0.002 . 313 35 35 TYR HB3 H 3.195 0.017 . 314 35 35 TYR HD1 H 6.684 0.003 . 315 35 35 TYR HD2 H 6.684 0.003 . 316 35 35 TYR HE1 H 6.181 0.006 . 317 35 35 TYR HE2 H 6.181 0.006 . 318 35 35 TYR CA C 60.066 0.088 . 319 35 35 TYR CB C 35.639 0.147 . 320 35 35 TYR CD1 C 130.738 0.004 . 321 35 35 TYR CE1 C 115.025 0.014 . 322 35 35 TYR N N 120.219 0.049 . 323 36 36 ALA H H 8.532 0.011 . 324 36 36 ALA HA H 3.906 0.003 . 325 36 36 ALA HB H 1.445 0.008 . 326 36 36 ALA CA C 52.982 0.06 . 327 36 36 ALA CB C 14.658 0.189 . 328 36 36 ALA N N 121.414 0.103 . 329 37 37 LEU H H 8.332 0.02 . 330 37 37 LEU HA H 4.109 0.005 . 331 37 37 LEU HB2 H 1.898 0.01 . 332 37 37 LEU HB3 H 1.448 0.014 . 333 37 37 LEU HG H 1.66 0.006 . 334 37 37 LEU HD1 H 0.874 0.011 . 335 37 37 LEU HD2 H 0.853 0.004 . 336 37 37 LEU CA C 54.777 0.189 . 337 37 37 LEU CB C 39.929 0.085 . 338 37 37 LEU CG C 24.791 0.18 . 339 37 37 LEU CD1 C 19.937 0.139 . 340 37 37 LEU CD2 C 22.531 0.143 . 341 37 37 LEU N N 120.679 0.09 . 342 38 38 ASP H H 7.542 0.008 . 343 38 38 ASP HA H 4.468 0.005 . 344 38 38 ASP HB2 H 2.366 0.005 . 345 38 38 ASP HB3 H 2.085 0.007 . 346 38 38 ASP CA C 52.016 0.133 . 347 38 38 ASP CB C 38.804 0.125 . 348 38 38 ASP N N 119.027 0.069 . 349 39 39 HIS H H 7.082 0.004 . 350 39 39 HIS HA H 4.616 0.027 . 351 39 39 HIS HB2 H 3.203 0.01 . 352 39 39 HIS HB3 H 2.134 0.013 . 353 39 39 HIS HE1 H 7.885 0 . 354 39 39 HIS CA C 52.091 0.127 . 355 39 39 HIS CB C 25.292 0.159 . 356 39 39 HIS CE1 C 134.572 0 . 357 39 39 HIS N N 118.152 0.035 . 358 40 40 ILE H H 7.651 0.005 . 359 40 40 ILE HA H 3.421 0.008 . 360 40 40 ILE HB H 1.36 0.008 . 361 40 40 ILE HG12 H 1.764 0.009 . 362 40 40 ILE HG13 H 0.515 0.007 . 363 40 40 ILE HG2 H 0.579 0.008 . 364 40 40 ILE HD1 H 0.668 0.006 . 365 40 40 ILE CA C 62.377 0.153 . 366 40 40 ILE CB C 35.85 0.139 . 367 40 40 ILE CG1 C 27.204 0.101 . 368 40 40 ILE CG2 C 15.753 0.152 . 369 40 40 ILE CD1 C 11.889 0.083 . 370 40 40 ILE N N 121.904 0.037 . 371 41 41 ASP H H 8.445 0.006 . 372 41 41 ASP HA H 4.188 0.022 . 373 41 41 ASP HB2 H 2.601 0.019 . 374 41 41 ASP HB3 H 2.537 0.021 . 375 41 41 ASP CA C 53.952 0.08 . 376 41 41 ASP CB C 36.495 0.186 . 377 41 41 ASP N N 114.866 0.051 . 378 42 42 ILE H H 7.452 0.006 . 379 42 42 ILE HA H 4.721 0.01 . 380 42 42 ILE HB H 2.008 0.027 . 381 42 42 ILE HG12 H 1.524 0 . 382 42 42 ILE HG13 H 1.024 0 . 383 42 42 ILE HG2 H 0.745 0.005 . 384 42 42 ILE HD1 H 0.805 0.008 . 385 42 42 ILE CA C 58.139 0.047 . 386 42 42 ILE CB C 34.621 0.139 . 387 42 42 ILE CG1 C 25.285 0.006 . 388 42 42 ILE CG2 C 15.08 0.1 . 389 42 42 ILE CD1 C 12.334 0.131 . 390 42 42 ILE N N 113.811 0.038 . 391 43 43 GLU H H 8.203 0.008 . 392 43 43 GLU HA H 4.036 0.012 . 393 43 43 GLU HB2 H 2.461 0.005 . 394 43 43 GLU HB3 H 2.285 0.02 . 395 43 43 GLU HG2 H 2.475 0 . 396 43 43 GLU HG3 H 2.475 0 . 397 43 43 GLU CA C 56.574 0.106 . 398 43 43 GLU CB C 23.817 0.142 . 399 43 43 GLU CG C 30.407 0 . 400 43 43 GLU N N 120.912 0.055 . 401 44 44 SER H H 8.75 0.009 . 402 44 44 SER HA H 3.762 0 . 403 44 44 SER HB2 H 3.733 0 . 404 44 44 SER HB3 H 3.813 0 . 405 44 44 SER CA C 59.642 0.044 . 406 44 44 SER CB C 59.998 0.003 . 407 44 44 SER N N 113.82 0.029 . 408 45 45 LYS H H 7.338 0.004 . 409 45 45 LYS HA H 4.079 0.01 . 410 45 45 LYS HB2 H 1.643 0 . 411 45 45 LYS HB3 H 1.573 0.019 . 412 45 45 LYS HG2 H 1.25 0 . 413 45 45 LYS HG3 H 1.183 0.008 . 414 45 45 LYS HD2 H 1.224 0.001 . 415 45 45 LYS HD3 H 1.166 0.005 . 416 45 45 LYS HE2 H 2.404 0.005 . 417 45 45 LYS HE3 H 2.219 0.002 . 418 45 45 LYS CA C 56.019 0.056 . 419 45 45 LYS CB C 30.148 0.096 . 420 45 45 LYS CG C 22.155 0.122 . 421 45 45 LYS CD C 26.602 0.11 . 422 45 45 LYS CE C 38.757 0.093 . 423 45 45 LYS N N 121.243 0.044 . 424 46 46 ILE H H 7.371 0.007 . 425 46 46 ILE HA H 3.371 0.012 . 426 46 46 ILE HB H 1.83 0.014 . 427 46 46 ILE HG12 H 1.565 0.008 . 428 46 46 ILE HG13 H 0.289 0.005 . 429 46 46 ILE HG2 H 0.713 0.004 . 430 46 46 ILE HD1 H 0.712 0 . 431 46 46 ILE CA C 63.09 0.082 . 432 46 46 ILE CB C 36.698 0.055 . 433 46 46 ILE CG1 C 26.143 0.2 . 434 46 46 ILE CG2 C 13.282 0.139 . 435 46 46 ILE CD1 C 11.783 0 . 436 46 46 ILE N N 121.06 0.064 . 437 47 47 ILE H H 9.393 0.008 . 438 47 47 ILE HA H 3.734 0.002 . 439 47 47 ILE HB H 2.321 0.007 . 440 47 47 ILE HG12 H 2.087 0.007 . 441 47 47 ILE HG13 H 1.475 0 . 442 47 47 ILE HG2 H 0.813 0.007 . 443 47 47 ILE HD1 H 0.611 0.005 . 444 47 47 ILE CA C 58.461 0.033 . 445 47 47 ILE CB C 31.992 0.151 . 446 47 47 ILE CG1 C 24.96 0.093 . 447 47 47 ILE CG2 C 15.672 0.084 . 448 47 47 ILE CD1 C 6.155 0.093 . 449 47 47 ILE N N 118.585 0.048 . 450 48 48 SER H H 7.402 0.008 . 451 48 48 SER HA H 3.949 0 . 452 48 48 SER CA C 60.067 0 . 453 48 48 SER CB C 60.213 0.032 . 454 48 48 SER N N 113.088 0.059 . 455 49 49 LEU H H 7.49 0.008 . 456 49 49 LEU HA H 4.173 0.007 . 457 49 49 LEU HB2 H 2.017 0.016 . 458 49 49 LEU HB3 H 1.631 0.012 . 459 49 49 LEU HG H 1.793 0.007 . 460 49 49 LEU HD1 H 0.895 0 . 461 49 49 LEU HD2 H 0.997 0.008 . 462 49 49 LEU CA C 55.598 0.082 . 463 49 49 LEU CB C 39.554 0.119 . 464 49 49 LEU CG C 24.709 0.085 . 465 49 49 LEU CD1 C 22.6 0 . 466 49 49 LEU CD2 C 23.23 0.069 . 467 49 49 LEU N N 120.145 0.094 . 468 50 50 ILE H H 8.105 0.01 . 469 50 50 ILE HA H 4.108 0.01 . 470 50 50 ILE HB H 2.172 0.006 . 471 50 50 ILE HG12 H 1.798 0 . 472 50 50 ILE HG13 H 1.375 0 . 473 50 50 ILE HG2 H 0.881 0.008 . 474 50 50 ILE HD1 H 0.724 0.013 . 475 50 50 ILE CA C 62.575 0.085 . 476 50 50 ILE CB C 33.953 0.087 . 477 50 50 ILE CG1 C 23.309 0.02 . 478 50 50 ILE CG2 C 14.633 0.096 . 479 50 50 ILE CD1 C 12.16 0.074 . 480 50 50 ILE N N 115.396 0.077 . 481 51 51 ILE H H 8.204 0.006 . 482 51 51 ILE HA H 3.454 0.01 . 483 51 51 ILE HB H 1.793 0.01 . 484 51 51 ILE HG12 H 1.783 0 . 485 51 51 ILE HG13 H 0.577 0 . 486 51 51 ILE HG2 H 0.796 0.009 . 487 51 51 ILE HD1 H 0.639 0.007 . 488 51 51 ILE CA C 64.018 0.207 . 489 51 51 ILE CB C 35.325 0.195 . 490 51 51 ILE CG1 C 26.925 0.009 . 491 51 51 ILE CG2 C 14.247 0.157 . 492 51 51 ILE CD1 C 12.841 0.082 . 493 51 51 ILE N N 125.241 0.097 . 494 52 52 ASP H H 7.87 0.01 . 495 52 52 ASP HA H 4.218 0.013 . 496 52 52 ASP HB2 H 2.711 0.009 . 497 52 52 ASP HB3 H 2.484 0.007 . 498 52 52 ASP CA C 55.075 0.11 . 499 52 52 ASP CB C 37.699 0.117 . 500 52 52 ASP N N 119.546 0.065 . 501 53 53 TYR H H 8.276 0.007 . 502 53 53 TYR HA H 3.904 0.012 . 503 53 53 TYR HB2 H 3.006 0.005 . 504 53 53 TYR HB3 H 2.765 0.009 . 505 53 53 TYR HD1 H 6.97 0.003 . 506 53 53 TYR HD2 H 6.97 0.003 . 507 53 53 TYR HE1 H 6.325 0.009 . 508 53 53 TYR HE2 H 6.325 0.009 . 509 53 53 TYR CA C 59.497 0.186 . 510 53 53 TYR CB C 35.617 0.172 . 511 53 53 TYR CD1 C 129.729 0.066 . 512 53 53 TYR CE1 C 113.903 0 . 513 53 53 TYR N N 118.354 0.049 . 514 54 54 SER H H 7.319 0.006 . 515 54 54 SER HB2 H 4.007 0 . 516 54 54 SER HB3 H 4.007 0 . 517 54 54 SER CA C 58.484 0 . 518 54 54 SER CB C 61.697 0.051 . 519 54 54 SER N N 111.607 0.06 . 520 55 55 ARG H H 7.914 0.01 . 521 55 55 ARG HA H 4.168 0.027 . 522 55 55 ARG HB2 H 1.78 0.039 . 523 55 55 ARG HB3 H 1.575 0.012 . 524 55 55 ARG HD2 H 3.044 0.008 . 525 55 55 ARG HD3 H 2.883 0.002 . 526 55 55 ARG HE H 7.632 0.005 . 527 55 55 ARG CA C 56.636 0.067 . 528 55 55 ARG CB C 28.163 0.173 . 529 55 55 ARG CG C 26.102 0 . 530 55 55 ARG CD C 40.936 0.064 . 531 55 55 ARG N N 114.839 0.05 . 532 55 55 ARG NE N 85.281 0.042 . 533 56 56 LEU H H 7.827 0.01 . 534 56 56 LEU HA H 4.208 0.017 . 535 56 56 LEU HB2 H 1.55 0.032 . 536 56 56 LEU HB3 H 1.326 0.038 . 537 56 56 LEU HG H 1.582 0.008 . 538 56 56 LEU HD1 H 0.666 0.007 . 539 56 56 LEU HD2 H 0.641 0.005 . 540 56 56 LEU CA C 52.568 0.147 . 541 56 56 LEU CB C 40.586 0.106 . 542 56 56 LEU CG C 24.072 0.144 . 543 56 56 LEU CD1 C 22.499 0.194 . 544 56 56 LEU CD2 C 19.873 0.129 . 545 56 56 LEU N N 116.354 0.048 . 546 57 57 CYS H H 7.742 0.006 . 547 57 57 CYS HA H 4.251 0 . 548 57 57 CYS HB2 H 2.505 0 . 549 57 57 CYS HB3 H 1.986 0 . 550 57 57 CYS CA C 54.331 0.131 . 551 57 57 CYS CB C 22.01 0.14 . 552 57 57 CYS N N 119.141 0.042 . 553 58 58 PRO HA H 4.346 0.012 . 554 58 58 PRO HB2 H 2.246 0.005 . 555 58 58 PRO HB3 H 1.682 0.019 . 556 58 58 PRO HG2 H 1.424 0.006 . 557 58 58 PRO HG3 H 1.424 0.006 . 558 58 58 PRO HD2 H 3.523 0.008 . 559 58 58 PRO HD3 H 2.935 0.021 . 560 58 58 PRO CA C 60.318 0.135 . 561 58 58 PRO CB C 29.944 0.177 . 562 58 58 PRO CG C 24.478 0.189 . 563 58 58 PRO CD C 47.427 0.049 . 564 59 59 ASP H H 8.714 0.006 . 565 59 59 ASP HA H 3.917 0.017 . 566 59 59 ASP HB2 H 2.895 0.009 . 567 59 59 ASP HB3 H 2.616 0.014 . 568 59 59 ASP CA C 55.702 0.085 . 569 59 59 ASP CB C 36.875 0.155 . 570 59 59 ASP N N 123.694 0.065 . 571 60 60 SER H H 8.091 0.006 . 572 60 60 SER HA H 4.12 0 . 573 60 60 SER HB2 H 4.222 0 . 574 60 60 SER HB3 H 4.222 0 . 575 60 60 SER CA C 57.303 0.028 . 576 60 60 SER CB C 61.423 0.086 . 577 60 60 SER N N 110.439 0.031 . 578 61 61 HIS H H 8.135 0.013 . 579 61 61 HIS HA H 4.624 0.035 . 580 61 61 HIS HB2 H 3.339 0.007 . 581 61 61 HIS HB3 H 2.849 0.009 . 582 61 61 HIS HD2 H 6.664 0 . 583 61 61 HIS HE1 H 7.971 0 . 584 61 61 HIS CA C 54.694 0.043 . 585 61 61 HIS CB C 29.785 0.208 . 586 61 61 HIS CD2 C 115.734 0 . 587 61 61 HIS CE1 C 136.375 0 . 588 61 61 HIS N N 122.405 0.033 . 589 62 62 LYS H H 7.52 0.004 . 590 62 62 LYS CA C 55.4 0 . 591 62 62 LYS CB C 28.927 0 . 592 62 62 LYS N N 121.683 0.057 . 593 63 63 LEU HA H 3.456 0.007 . 594 63 63 LEU HB2 H 1.359 0.018 . 595 63 63 LEU HB3 H 0.694 0.019 . 596 63 63 LEU HG H 0.183 0.01 . 597 63 63 LEU HD1 H 0.12 0.01 . 598 63 63 LEU HD2 H 0.125 0.007 . 599 63 63 LEU CA C 56.412 0.055 . 600 63 63 LEU CB C 37.745 0.171 . 601 63 63 LEU CG C 23.691 0.075 . 602 63 63 LEU CD1 C 22.885 0.189 . 603 63 63 LEU CD2 C 19.97 0.093 . 604 64 64 GLY H H 8.637 0.013 . 605 64 64 GLY HA2 H 3.861 0.016 . 606 64 64 GLY HA3 H 3.384 0.009 . 607 64 64 GLY CA C 45.264 0.135 . 608 64 64 GLY N N 105.458 0.032 . 609 65 65 SER H H 7.915 0.006 . 610 65 65 SER HA H 4.255 0.028 . 611 65 65 SER CA C 59.019 0.104 . 612 65 65 SER CB C 60.474 0.177 . 613 65 65 SER N N 117.795 0.041 . 614 66 66 LEU H H 7.446 0.004 . 615 66 66 LEU HA H 4.268 0.021 . 616 66 66 LEU HB2 H 1.888 0.015 . 617 66 66 LEU HB3 H 1.29 0.01 . 618 66 66 LEU HG H 1.73 0 . 619 66 66 LEU HD1 H 0.617 0.022 . 620 66 66 LEU HD2 H 0.682 0 . 621 66 66 LEU CA C 54.167 0.098 . 622 66 66 LEU CB C 37.93 0.037 . 623 66 66 LEU CG C 23.519 0 . 624 66 66 LEU CD1 C 24.677 0 . 625 66 66 LEU CD2 C 18.49 0 . 626 66 66 LEU N N 124.365 0.054 . 627 67 67 TYR H H 8.134 0.005 . 628 67 67 TYR HA H 4.643 0.004 . 629 67 67 TYR HB2 H 3.076 0.017 . 630 67 67 TYR HB3 H 3.076 0.017 . 631 67 67 TYR HD1 H 6.668 0 . 632 67 67 TYR HD2 H 6.668 0 . 633 67 67 TYR HE1 H 6.737 0 . 634 67 67 TYR HE2 H 6.737 0 . 635 67 67 TYR CA C 53.504 0.103 . 636 67 67 TYR CB C 33.429 0.209 . 637 67 67 TYR CD1 C 127.253 0 . 638 67 67 TYR CE1 C 116.797 0 . 639 67 67 TYR N N 121.596 0.075 . 640 68 68 ILE H H 7.924 0.012 . 641 68 68 ILE HA H 3.267 0.006 . 642 68 68 ILE HB H 1.803 0.011 . 643 68 68 ILE HG12 H 1.486 0.006 . 644 68 68 ILE HG13 H 0.146 0.006 . 645 68 68 ILE HG2 H 0.558 0.008 . 646 68 68 ILE HD1 H -0.415 0.017 . 647 68 68 ILE CA C 64.29 0.056 . 648 68 68 ILE CB C 35.602 0.106 . 649 68 68 ILE CG1 C 27.221 0.1 . 650 68 68 ILE CG2 C 15.602 0.2 . 651 68 68 ILE CD1 C 10.065 0.106 . 652 68 68 ILE N N 122.291 0.048 . 653 69 69 ILE H H 6.949 0.011 . 654 69 69 ILE HA H 3.28 0.009 . 655 69 69 ILE HB H 2.052 0.019 . 656 69 69 ILE HG12 H 1.754 0 . 657 69 69 ILE HG13 H 0.729 0 . 658 69 69 ILE HG2 H 0.834 0.001 . 659 69 69 ILE HD1 H 0.696 0.015 . 660 69 69 ILE CA C 63.838 0.18 . 661 69 69 ILE CB C 35.823 0.086 . 662 69 69 ILE CG1 C 28.637 0.065 . 663 69 69 ILE CG2 C 14.077 0.019 . 664 69 69 ILE CD1 C 11.108 0.066 . 665 69 69 ILE N N 118.283 0.045 . 666 70 70 ASP H H 9.163 0.007 . 667 70 70 ASP HA H 4.41 0.032 . 668 70 70 ASP HB2 H 3.366 0.009 . 669 70 70 ASP HB3 H 3.251 0.007 . 670 70 70 ASP CA C 55.894 0.165 . 671 70 70 ASP CB C 41.6 0.177 . 672 70 70 ASP N N 118.696 0.064 . 673 71 71 SER H H 7.909 0.013 . 674 71 71 SER CA C 58.882 0.061 . 675 71 71 SER CB C 61.063 0.088 . 676 71 71 SER N N 110.138 0.068 . 677 72 72 ILE H H 7.924 0.014 . 678 72 72 ILE HA H 3.283 0.025 . 679 72 72 ILE HB H 1.303 0.011 . 680 72 72 ILE HG12 H 0.591 0.008 . 681 72 72 ILE HG13 H 1.759 0.005 . 682 72 72 ILE HG2 H 0.665 0.011 . 683 72 72 ILE HD1 H -0.014 0.008 . 684 72 72 ILE CA C 63.352 0.096 . 685 72 72 ILE CB C 35.648 0.118 . 686 72 72 ILE CG1 C 28.997 0.145 . 687 72 72 ILE CG2 C 11.031 0.052 . 688 72 72 ILE CD1 C 12.628 0.109 . 689 72 72 ILE N N 117.704 0.061 . 690 73 73 GLY H H 8.846 0.007 . 691 73 73 GLY HA2 H 3.385 0.02 . 692 73 73 GLY HA3 H 3.157 0.007 . 693 73 73 GLY CA C 44.627 0.102 . 694 73 73 GLY N N 107.283 0.05 . 695 74 74 ARG H H 8.63 0.006 . 696 74 74 ARG HA H 3.929 0.018 . 697 74 74 ARG HB2 H 2.06 0 . 698 74 74 ARG HB3 H 2.06 0 . 699 74 74 ARG HG2 H 1.094 0.008 . 700 74 74 ARG HG3 H 1.094 0.008 . 701 74 74 ARG HD2 H 3.13 0 . 702 74 74 ARG HD3 H 3.13 0 . 703 74 74 ARG HE H 9.164 0.008 . 704 74 74 ARG CA C 58.867 0.102 . 705 74 74 ARG CB C 26.647 0 . 706 74 74 ARG CG C 31.102 0.045 . 707 74 74 ARG CD C 40.751 0 . 708 74 74 ARG N N 117.761 0.045 . 709 74 74 ARG NE N 86.731 0.033 . 710 75 75 ALA H H 7.632 0.005 . 711 75 75 ALA HA H 4.236 0.004 . 712 75 75 ALA HB H 1.448 0.008 . 713 75 75 ALA CA C 52.681 0.152 . 714 75 75 ALA CB C 15.194 0.145 . 715 75 75 ALA N N 123.781 0.048 . 716 76 76 TYR H H 8.636 0.019 . 717 76 76 TYR HA H 4.348 0 . 718 76 76 TYR HB2 H 3.384 0.008 . 719 76 76 TYR HB3 H 2.615 0 . 720 76 76 TYR HD1 H 6.866 0 . 721 76 76 TYR HD2 H 6.866 0 . 722 76 76 TYR HE1 H 6.3 0 . 723 76 76 TYR HE2 H 6.3 0 . 724 76 76 TYR CA C 55.02 0 . 725 76 76 TYR CB C 33.428 0.112 . 726 76 76 TYR CD1 C 128.445 0 . 727 76 76 TYR CE1 C 114.268 0 . 728 76 76 TYR N N 119.941 0.088 . 729 77 77 LEU H H 8.721 0.016 . 730 77 77 LEU HA H 3.814 0.009 . 731 77 77 LEU HB2 H 1.924 0.004 . 732 77 77 LEU HB3 H 1.323 0.006 . 733 77 77 LEU HG H 1.31 0 . 734 77 77 LEU HD1 H 0.595 0.011 . 735 77 77 LEU HD2 H 0.671 0.009 . 736 77 77 LEU CA C 54.927 0.007 . 737 77 77 LEU CB C 39.689 0.143 . 738 77 77 LEU CG C 23.754 0 . 739 77 77 LEU CD1 C 23.307 0.042 . 740 77 77 LEU CD2 C 20.306 0.076 . 741 77 77 LEU N N 123.437 0.074 . 742 78 78 ASP H H 7.925 0.005 . 743 78 78 ASP HA H 4.29 0.016 . 744 78 78 ASP HB2 H 2.781 0.004 . 745 78 78 ASP HB3 H 2.667 0 . 746 78 78 ASP CA C 54.983 0.058 . 747 78 78 ASP CB C 37.568 0.095 . 748 78 78 ASP N N 120.185 0.066 . 749 79 79 GLU H H 7.498 0.008 . 750 79 79 GLU HA H 4.025 0.007 . 751 79 79 GLU HB2 H 2.243 0.009 . 752 79 79 GLU HB3 H 2.214 0.032 . 753 79 79 GLU HG2 H 2.172 0 . 754 79 79 GLU HG3 H 2.172 0 . 755 79 79 GLU CA C 56.418 0.194 . 756 79 79 GLU CB C 27.03 0.12 . 757 79 79 GLU CG C 33.132 0.176 . 758 79 79 GLU N N 120.377 0.115 . 759 80 80 THR H H 7.882 0.008 . 760 80 80 THR HA H 4.167 0.013 . 761 80 80 THR HB H 4.139 0.026 . 762 80 80 THR HG2 H 1.21 0.004 . 763 80 80 THR CA C 61.708 0.097 . 764 80 80 THR CB C 67.031 0.187 . 765 80 80 THR CG2 C 19.1 0.156 . 766 80 80 THR N N 110.99 0.047 . 767 81 81 ARG H H 7.482 0.007 . 768 81 81 ARG HA H 4.109 0.006 . 769 81 81 ARG HB2 H 1.811 0 . 770 81 81 ARG HD2 H 3.065 0.005 . 771 81 81 ARG HD3 H 3.065 0.005 . 772 81 81 ARG CA C 55.291 0.179 . 773 81 81 ARG CB C 27.443 0.127 . 774 81 81 ARG CG C 24.911 0 . 775 81 81 ARG CD C 40.818 0.194 . 776 81 81 ARG N N 120.231 0.101 . 777 82 82 SER H H 7.752 0.007 . 778 82 82 SER HA H 4.339 0.005 . 779 82 82 SER HB2 H 3.804 0.006 . 780 82 82 SER HB3 H 3.804 0.006 . 781 82 82 SER CA C 56.202 0.053 . 782 82 82 SER CB C 61.078 0.048 . 783 82 82 SER N N 113.568 0.037 . 784 83 83 ASN H H 7.816 0.024 . 785 83 83 ASN HA H 4.711 0.013 . 786 83 83 ASN HB2 H 2.702 0.015 . 787 83 83 ASN HB3 H 2.702 0.015 . 788 83 83 ASN CA C 50.189 0.117 . 789 83 83 ASN CB C 36.484 0.138 . 790 83 83 ASN N N 119.928 0.144 . 791 84 84 SER H H 8.358 0.006 . 792 84 84 SER HA H 4.301 0.011 . 793 84 84 SER HB2 H 3.797 0 . 794 84 84 SER HB3 H 3.797 0 . 795 84 84 SER CA C 56.477 0.057 . 796 84 84 SER CB C 60.717 0.109 . 797 84 84 SER N N 116.792 0.058 . 798 85 85 ASN H H 8.369 0.009 . 799 85 85 ASN HA H 4.659 0 . 800 85 85 ASN HB2 H 2.715 0 . 801 85 85 ASN HB3 H 2.715 0 . 802 85 85 ASN CA C 50.747 0.082 . 803 85 85 ASN CB C 36.174 0.09 . 804 85 85 ASN N N 120.132 0.052 . 805 86 86 SER H H 8.118 0.004 . 806 86 86 SER N N 116.07 0.033 . 807 91 91 PRO HA H 3.415 0.015 . 808 91 91 PRO HB2 H 1.821 0.013 . 809 91 91 PRO HB3 H 1.588 0.02 . 810 91 91 PRO CA C 60.491 0.078 . 811 91 91 PRO CB C 28.533 0.127 . 812 91 91 PRO CD C 46.349 0 . 813 92 92 GLY H H 10.142 0.013 . 814 92 92 GLY HA2 H 4.229 0.009 . 815 92 92 GLY HA3 H 4.031 0.011 . 816 92 92 GLY CA C 43.134 0.161 . 817 92 92 GLY N N 112.493 0.06 . 818 93 93 THR H H 7.197 0.008 . 819 93 93 THR HA H 4.54 0.013 . 820 93 93 THR HB H 4.321 0.04 . 821 93 93 THR HG2 H 0.996 0.005 . 822 93 93 THR CA C 56.483 0.096 . 823 93 93 THR CB C 70.717 0.118 . 824 93 93 THR CG2 C 18.392 0.139 . 825 93 93 THR N N 106.305 0.067 . 826 94 94 CYS H H 8.786 0.012 . 827 94 94 CYS HA H 3.445 0.013 . 828 94 94 CYS HB2 H 2.582 0.005 . 829 94 94 CYS HB3 H 2.461 0.007 . 830 94 94 CYS CA C 60.694 0.13 . 831 94 94 CYS CB C 25.199 0.095 . 832 94 94 CYS N N 121.521 0.032 . 833 95 95 ALA H H 8.41 0.005 . 834 95 95 ALA HA H 3.878 0.016 . 835 95 95 ALA HB H 1.301 0.019 . 836 95 95 ALA CA C 52.405 0.114 . 837 95 95 ALA CB C 15.578 0.136 . 838 95 95 ALA N N 119.631 0.057 . 839 96 96 HIS H H 7.626 0.006 . 840 96 96 HIS HA H 4.184 0.016 . 841 96 96 HIS HB2 H 2.904 0.036 . 842 96 96 HIS HB3 H 2.829 0.031 . 843 96 96 HIS HD2 H 7.033 0 . 844 96 96 HIS HE1 H 7.579 0 . 845 96 96 HIS CA C 57.343 0.085 . 846 96 96 HIS CB C 26.667 0.197 . 847 96 96 HIS CD2 C 114.679 0 . 848 96 96 HIS CE1 C 137.91 0 . 849 96 96 HIS N N 118.016 0.1 . 850 97 97 ALA H H 7.351 0.006 . 851 97 97 ALA HA H 3.946 0.009 . 852 97 97 ALA HB H 1.668 0.006 . 853 97 97 ALA CA C 53.018 0.083 . 854 97 97 ALA CB C 17.48 0.141 . 855 97 97 ALA N N 123.641 0.058 . 856 98 98 ILE H H 7.911 0.009 . 857 98 98 ILE HA H 3.526 0.01 . 858 98 98 ILE HB H 1.699 0.022 . 859 98 98 ILE HG12 H 0.938 0.01 . 860 98 98 ILE HG13 H 1.643 0 . 861 98 98 ILE HG2 H 0.774 0.029 . 862 98 98 ILE HD1 H 0.644 0 . 863 98 98 ILE CA C 62.812 0.129 . 864 98 98 ILE CB C 35.354 0.17 . 865 98 98 ILE CG1 C 26.332 0.079 . 866 98 98 ILE CG2 C 15.038 0.164 . 867 98 98 ILE CD1 C 10.489 0 . 868 98 98 ILE N N 115.281 0.153 . 869 99 99 ASN H H 7.988 0.01 . 870 99 99 ASN HA H 4.365 0.028 . 871 99 99 ASN HB2 H 2.819 0.007 . 872 99 99 ASN HB3 H 2.704 0.007 . 873 99 99 ASN HD21 H 7.603 0 . 874 99 99 ASN HD22 H 6.862 0 . 875 99 99 ASN CA C 53.934 0.214 . 876 99 99 ASN CB C 36.022 0.186 . 877 99 99 ASN N N 120.626 0.044 . 878 99 99 ASN ND2 N 112.9 0 . 879 100 100 THR H H 8.307 0.007 . 880 100 100 THR HA H 3.633 0.01 . 881 100 100 THR HB H 4.137 0 . 882 100 100 THR HG2 H 0.931 0.008 . 883 100 100 THR CA C 63.77 0.09 . 884 100 100 THR CB C 65.653 0.186 . 885 100 100 THR CG2 C 19.046 0.142 . 886 100 100 THR N N 117.797 0.043 . 887 101 101 LEU H H 7.821 0 . 888 101 101 LEU HA H 3.736 0.007 . 889 101 101 LEU HB2 H 2.146 0.016 . 890 101 101 LEU HB3 H 1.153 0.022 . 891 101 101 LEU HG H 1.82 0 . 892 101 101 LEU HD1 H 0.71 0 . 893 101 101 LEU HD2 H 0.672 0 . 894 101 101 LEU CA C 54.737 0.156 . 895 101 101 LEU CB C 40.788 0.196 . 896 101 101 LEU CG C 23.633 0 . 897 101 101 LEU CD1 C 21.977 0 . 898 101 101 LEU CD2 C 20.227 0 . 899 102 102 GLY H H 8.604 0.011 . 900 102 102 GLY HA2 H 4.124 0.012 . 901 102 102 GLY HA3 H 3.367 0.018 . 902 102 102 GLY CA C 45.137 0.122 . 903 102 102 GLY N N 105.76 0.103 . 904 103 103 GLU H H 7.461 0.003 . 905 103 103 GLU HA H 4.081 0.007 . 906 103 103 GLU HB2 H 2.058 0.033 . 907 103 103 GLU HB3 H 2.067 0.026 . 908 103 103 GLU HG2 H 2.386 0.002 . 909 103 103 GLU HG3 H 2.33 0.009 . 910 103 103 GLU CA C 55.281 0.156 . 911 103 103 GLU CB C 27.159 0.141 . 912 103 103 GLU CG C 33.944 0.183 . 913 103 103 GLU N N 116.423 0.045 . 914 104 104 VAL H H 7.023 0.009 . 915 104 104 VAL HA H 4.766 0.019 . 916 104 104 VAL HB H 2.249 0.009 . 917 104 104 VAL HG1 H 0.801 0.014 . 918 104 104 VAL HG2 H 0.763 0.031 . 919 104 104 VAL CA C 57.689 0.122 . 920 104 104 VAL CB C 30.575 0.122 . 921 104 104 VAL CG1 C 18.174 0.166 . 922 104 104 VAL CG2 C 17.294 0.108 . 923 104 104 VAL N N 108.225 0.053 . 924 105 105 ILE H H 7.201 0.005 . 925 105 105 ILE HA H 3.749 0.009 . 926 105 105 ILE HB H 1.271 0.013 . 927 105 105 ILE HG2 H 0.43 0.013 . 928 105 105 ILE HD1 H 0.53 0 . 929 105 105 ILE CA C 58.2 0.188 . 930 105 105 ILE CB C 35.182 0.104 . 931 105 105 ILE CG2 C 15.756 0.126 . 932 105 105 ILE CD1 C 11.233 0 . 933 105 105 ILE N N 123.763 0.048 . 934 106 106 GLN H H 8.556 0.007 . 935 106 106 GLN HA H 3.654 0.007 . 936 106 106 GLN HB2 H 1.9 0.013 . 937 106 106 GLN HB3 H 1.705 0.014 . 938 106 106 GLN HG2 H 2.145 0 . 939 106 106 GLN HG3 H 1.858 0.007 . 940 106 106 GLN CA C 58.19 0.116 . 941 106 106 GLN CB C 26.667 0.023 . 942 106 106 GLN CG C 33.524 0.051 . 943 106 106 GLN N N 121.129 0.055 . 944 107 107 GLU H H 7.777 0.006 . 945 107 107 GLU HA H 3.829 0.021 . 946 107 107 GLU HB2 H 1.954 0.016 . 947 107 107 GLU HB3 H 1.954 0.016 . 948 107 107 GLU HG2 H 2.222 0 . 949 107 107 GLU HG3 H 1.906 0.032 . 950 107 107 GLU CA C 56.447 0.062 . 951 107 107 GLU CB C 26.057 0.208 . 952 107 107 GLU CG C 32.307 0.158 . 953 107 107 GLU N N 122.772 0.056 . 954 108 108 LEU H H 8.013 0.029 . 955 108 108 LEU HA H 3.984 0.01 . 956 108 108 LEU HB2 H 1.629 0.008 . 957 108 108 LEU HB3 H 1.216 0.009 . 958 108 108 LEU HG H 1.819 0.002 . 959 108 108 LEU HD1 H 0.641 0.005 . 960 108 108 LEU HD2 H 0.696 0.012 . 961 108 108 LEU CA C 54.628 0.151 . 962 108 108 LEU CB C 38.353 0.167 . 963 108 108 LEU CG C 23.393 0.12 . 964 108 108 LEU CD1 C 18.605 0.037 . 965 108 108 LEU CD2 C 23.249 0.062 . 966 108 108 LEU N N 116.592 0.072 . 967 109 109 LEU H H 8.817 0.007 . 968 109 109 LEU HA H 3.845 0.013 . 969 109 109 LEU HB2 H 2.097 0.007 . 970 109 109 LEU HB3 H 1.112 0.009 . 971 109 109 LEU HG H 1.74 0 . 972 109 109 LEU HD1 H 0.857 0.004 . 973 109 109 LEU HD2 H 0.879 0 . 974 109 109 LEU CA C 55.314 0.058 . 975 109 109 LEU CB C 41.042 0.073 . 976 109 109 LEU CG C 24.841 0.009 . 977 109 109 LEU CD1 C 21.476 0.113 . 978 109 109 LEU CD2 C 24.152 0 . 979 109 109 LEU N N 118.659 0.042 . 980 110 110 SER H H 8.157 0.005 . 981 110 110 SER HB2 H 3.948 0 . 982 110 110 SER HB3 H 3.765 0 . 983 110 110 SER CA C 59.888 0.117 . 984 110 110 SER CB C 60.129 0.069 . 985 110 110 SER N N 114.22 0.033 . 986 111 111 ASP H H 7.615 0.01 . 987 111 111 ASP HA H 4.329 0.031 . 988 111 111 ASP HB2 H 2.622 0.012 . 989 111 111 ASP HB3 H 2.424 0.005 . 990 111 111 ASP CA C 54.856 0.108 . 991 111 111 ASP CB C 39.481 0.093 . 992 111 111 ASP N N 120.187 0.07 . 993 112 112 ALA H H 7.645 0.01 . 994 112 112 ALA HA H 3.608 0.004 . 995 112 112 ALA HB H 1.299 0.005 . 996 112 112 ALA CA C 52.611 0.092 . 997 112 112 ALA CB C 17.27 0.05 . 998 112 112 ALA N N 116.906 0.135 . 999 113 113 ILE H H 8.68 0.007 . 1000 113 113 ILE HA H 3.229 0.007 . 1001 113 113 ILE HB H 1.646 0.007 . 1002 113 113 ILE HG12 H 1.928 0 . 1003 113 113 ILE HG13 H 0.631 0.005 . 1004 113 113 ILE HG2 H 0.525 0.005 . 1005 113 113 ILE HD1 H 0.544 0.007 . 1006 113 113 ILE CA C 63.385 0.114 . 1007 113 113 ILE CB C 35.803 0.151 . 1008 113 113 ILE CG1 C 29.617 0.154 . 1009 113 113 ILE CG2 C 15.956 0.058 . 1010 113 113 ILE CD1 C 13.338 0.132 . 1011 113 113 ILE N N 118.985 0.048 . 1012 114 114 ALA H H 7.711 0.01 . 1013 114 114 ALA HA H 3.895 0.007 . 1014 114 114 ALA HB H 1.326 0 . 1015 114 114 ALA CA C 52.297 0.082 . 1016 114 114 ALA CB C 15.757 0.096 . 1017 114 114 ALA N N 120.07 0.042 . 1018 115 115 LYS H H 7.248 0.007 . 1019 115 115 LYS HA H 4.083 0.025 . 1020 115 115 LYS HB2 H 1.838 0.012 . 1021 115 115 LYS HB3 H 1.399 0.013 . 1022 115 115 LYS HG2 H 1.352 0.062 . 1023 115 115 LYS HG3 H 1.352 0.062 . 1024 115 115 LYS HD2 H 1.391 0 . 1025 115 115 LYS HD3 H 1.391 0 . 1026 115 115 LYS HE2 H 2.9 0 . 1027 115 115 LYS CA C 53.688 0.036 . 1028 115 115 LYS CB C 31.447 0.11 . 1029 115 115 LYS CG C 23.866 0.056 . 1030 115 115 LYS CD C 26.275 0.046 . 1031 115 115 LYS CE C 39.66 0.129 . 1032 115 115 LYS N N 113.823 0.036 . 1033 116 116 SER H H 7.147 0.01 . 1034 116 116 SER HA H 4.518 0.008 . 1035 116 116 SER HB2 H 4.036 0.005 . 1036 116 116 SER HB3 H 3.795 0.019 . 1037 116 116 SER CA C 57.739 0.062 . 1038 116 116 SER CB C 62.976 0.076 . 1039 116 116 SER N N 115.91 0.057 . 1040 117 117 ASN H H 8.444 0.009 . 1041 117 117 ASN HA H 4.532 0.011 . 1042 117 117 ASN HB2 H 3.145 0.009 . 1043 117 117 ASN HB3 H 2.758 0.01 . 1044 117 117 ASN HD21 H 7.208 0.002 . 1045 117 117 ASN HD22 H 6.226 0.002 . 1046 117 117 ASN CA C 49.151 0.123 . 1047 117 117 ASN CB C 35.185 0.16 . 1048 117 117 ASN N N 119.677 0.062 . 1049 117 117 ASN ND2 N 110.208 0.011 . 1050 118 118 GLN H H 8.425 0.007 . 1051 118 118 GLN HA H 3.773 0 . 1052 118 118 GLN HB2 H 1.99 0 . 1053 118 118 GLN HB3 H 1.99 0 . 1054 118 118 GLN HG2 H 2.367 0 . 1055 118 118 GLN HG3 H 2.367 0 . 1056 118 118 GLN HE21 H 7.122 0.002 . 1057 118 118 GLN HE22 H 6.654 0 . 1058 118 118 GLN CA C 57.254 0.058 . 1059 118 118 GLN CB C 25.517 0.107 . 1060 118 118 GLN CG C 30.745 0.212 . 1061 118 118 GLN N N 117.545 0.066 . 1062 118 118 GLN NE2 N 112.409 0.008 . 1063 119 119 ASP H H 7.978 0.01 . 1064 119 119 ASP HA H 4.304 0.015 . 1065 119 119 ASP HB2 H 2.603 0.006 . 1066 119 119 ASP HB3 H 2.603 0.006 . 1067 119 119 ASP CA C 54.484 0.219 . 1068 119 119 ASP CB C 38.546 0.063 . 1069 119 119 ASP N N 119.277 0.046 . 1070 120 120 HIS H H 8.699 0.01 . 1071 120 120 HIS HA H 4.341 0.009 . 1072 120 120 HIS HB2 H 3.245 0.028 . 1073 120 120 HIS HB3 H 2.775 0.01 . 1074 120 120 HIS HD2 H 7.185 0 . 1075 120 120 HIS HE1 H 8.147 0 . 1076 120 120 HIS CA C 55.726 0.11 . 1077 120 120 HIS CB C 27.826 0.148 . 1078 120 120 HIS CD2 C 118.438 0 . 1079 120 120 HIS CE1 C 133.273 0 . 1080 120 120 HIS N N 119.096 0.046 . 1081 121 121 LYS H H 8.974 0.008 . 1082 121 121 LYS HA H 3.773 0.013 . 1083 121 121 LYS HB2 H 2.057 0.012 . 1084 121 121 LYS HB3 H 1.846 0.013 . 1085 121 121 LYS HG2 H 1.552 0 . 1086 121 121 LYS HG3 H 1.359 0 . 1087 121 121 LYS HD2 H 1.637 0 . 1088 121 121 LYS HD3 H 1.512 0 . 1089 121 121 LYS CA C 59.426 0.188 . 1090 121 121 LYS CB C 30.678 0.166 . 1091 121 121 LYS CG C 24.236 0.032 . 1092 121 121 LYS CD C 27.68 0.121 . 1093 121 121 LYS CE C 37.573 0 . 1094 121 121 LYS N N 120.845 0.044 . 1095 122 122 GLU H H 7.621 0.008 . 1096 122 122 GLU HA H 4.078 0.01 . 1097 122 122 GLU HB2 H 2.123 0.003 . 1098 122 122 GLU HB3 H 2.022 0.018 . 1099 122 122 GLU HG2 H 2.291 0 . 1100 122 122 GLU HG3 H 2.291 0 . 1101 122 122 GLU CA C 55.851 0.129 . 1102 122 122 GLU CB C 26.338 0.136 . 1103 122 122 GLU CG C 32.977 0.002 . 1104 122 122 GLU N N 117.798 0.104 . 1105 123 123 LYS H H 7.532 0.012 . 1106 123 123 LYS HA H 3.953 0.01 . 1107 123 123 LYS HB2 H 1.931 0.036 . 1108 123 123 LYS HB3 H 1.931 0.036 . 1109 123 123 LYS HE2 H 2.917 0 . 1110 123 123 LYS HE3 H 2.917 0 . 1111 123 123 LYS CA C 56.668 0.125 . 1112 123 123 LYS CB C 29.983 0.186 . 1113 123 123 LYS CG C 24.058 0.086 . 1114 123 123 LYS CE C 39.649 0 . 1115 123 123 LYS N N 119.219 0.087 . 1116 124 124 ILE H H 8.373 0.014 . 1117 124 124 ILE HA H 3.237 0.007 . 1118 124 124 ILE HB H 1.934 0.013 . 1119 124 124 ILE HG12 H 1.956 0 . 1120 124 124 ILE HG13 H 0.299 0 . 1121 124 124 ILE HG2 H 0.62 0.006 . 1122 124 124 ILE HD1 H 0.487 0.004 . 1123 124 124 ILE CA C 63.403 0.122 . 1124 124 124 ILE CB C 34.556 0.05 . 1125 124 124 ILE CG1 C 27.959 0.006 . 1126 124 124 ILE CG2 C 15.146 0.133 . 1127 124 124 ILE CD1 C 11.424 0.128 . 1128 124 124 ILE N N 123.061 0.087 . 1129 125 125 ARG H H 7.969 0.009 . 1130 125 125 ARG HA H 3.116 0.006 . 1131 125 125 ARG HB2 H 1.733 0 . 1132 125 125 ARG HB3 H 0.921 0.026 . 1133 125 125 ARG HG2 H 0.865 0.015 . 1134 125 125 ARG HG3 H 0.477 0 . 1135 125 125 ARG HD2 H 2.761 0 . 1136 125 125 ARG HD3 H 2.511 0 . 1137 125 125 ARG CA C 57.949 0.093 . 1138 125 125 ARG CB C 26.515 0.057 . 1139 125 125 ARG CG C 24.142 0.022 . 1140 125 125 ARG CD C 40.29 0.034 . 1141 125 125 ARG N N 122.214 0.046 . 1142 126 126 MET H H 7.403 0.007 . 1143 126 126 MET HA H 3.961 0.005 . 1144 126 126 MET HB2 H 1.944 0.009 . 1145 126 126 MET HB3 H 1.944 0.009 . 1146 126 126 MET HG2 H 2.602 0.001 . 1147 126 126 MET HG3 H 2.423 0.004 . 1148 126 126 MET HE H 1.955 0 . 1149 126 126 MET CA C 55.623 0.054 . 1150 126 126 MET CB C 29.94 0.109 . 1151 126 126 MET CG C 29.543 0.167 . 1152 126 126 MET CE C 14.75 0 . 1153 126 126 MET N N 115.66 0.102 . 1154 127 127 LEU H H 7.568 0.009 . 1155 127 127 LEU HA H 3.528 0.009 . 1156 127 127 LEU HB2 H 1.256 0.014 . 1157 127 127 LEU HB3 H 1.256 0.014 . 1158 127 127 LEU HG H 0.17 0.013 . 1159 127 127 LEU HD1 H 0.504 0.006 . 1160 127 127 LEU HD2 H 0.343 0.005 . 1161 127 127 LEU CA C 54.679 0.095 . 1162 127 127 LEU CB C 39.007 0.123 . 1163 127 127 LEU CG C 23.01 0.122 . 1164 127 127 LEU CD1 C 20.897 0.106 . 1165 127 127 LEU CD2 C 23.583 0.097 . 1166 127 127 LEU N N 122.914 0.031 . 1167 128 128 LEU H H 7.871 0.004 . 1168 128 128 LEU HA H 3.69 0.008 . 1169 128 128 LEU HB2 H 1.889 0.007 . 1170 128 128 LEU HB3 H 1.283 0.007 . 1171 128 128 LEU HG H 1.895 0 . 1172 128 128 LEU HD1 H 0.858 0.007 . 1173 128 128 LEU HD2 H 0.841 0.003 . 1174 128 128 LEU CA C 55.603 0.054 . 1175 128 128 LEU CB C 38.502 0.148 . 1176 128 128 LEU CG C 23.925 0.029 . 1177 128 128 LEU CD1 C 24.078 0.057 . 1178 128 128 LEU CD2 C 21.939 0.027 . 1179 129 129 ASP H H 7.002 0.009 . 1180 129 129 ASP HA H 4.255 0.023 . 1181 129 129 ASP HB2 H 2.735 0.009 . 1182 129 129 ASP HB3 H 2.592 0.01 . 1183 129 129 ASP CA C 55.04 0.144 . 1184 129 129 ASP CB C 37.496 0.096 . 1185 129 129 ASP N N 117.024 0.042 . 1186 130 130 ILE H H 7.449 0.014 . 1187 130 130 ILE HA H 3.619 0.016 . 1188 130 130 ILE HB H 2.011 0.011 . 1189 130 130 ILE HG12 H 1.118 0.007 . 1190 130 130 ILE HG13 H 1.421 0.002 . 1191 130 130 ILE HG2 H 0.76 0.009 . 1192 130 130 ILE HD1 H 0.544 0.008 . 1193 130 130 ILE CA C 61.327 0.148 . 1194 130 130 ILE CB C 34.106 0.092 . 1195 130 130 ILE CG1 C 25.867 0.141 . 1196 130 130 ILE CG2 C 13.874 0.111 . 1197 130 130 ILE CD1 C 9.323 0.166 . 1198 130 130 ILE N N 121.927 0.035 . 1199 131 131 TRP H H 8.831 0.006 . 1200 131 131 TRP HA H 3.699 0.003 . 1201 131 131 TRP HD1 H 6.556 0 . 1202 131 131 TRP HE1 H 12.267 0.019 . 1203 131 131 TRP HE3 H 7.441 0 . 1204 131 131 TRP HZ2 H 7.403 0.012 . 1205 131 131 TRP HH2 H 6.954 0 . 1206 131 131 TRP CA C 55.847 0.033 . 1207 131 131 TRP CD1 C 121.701 0 . 1208 131 131 TRP CE3 C 116.91 0 . 1209 131 131 TRP CZ2 C 111.54 0 . 1210 131 131 TRP CH2 C 120.537 0 . 1211 131 131 TRP N N 125.4 0.085 . 1212 131 131 TRP NE1 N 133.613 0.034 . 1213 132 132 ASP H H 7.497 0.026 . 1214 132 132 ASP N N 109.278 0.022 . 1215 133 133 ARG H H 8.195 0.005 . 1216 133 133 ARG HA H 3.887 0.006 . 1217 133 133 ARG HB2 H 1.764 0.005 . 1218 133 133 ARG HB3 H 1.764 0.005 . 1219 133 133 ARG HG2 H 1.716 0.007 . 1220 133 133 ARG HG3 H 1.57 0.008 . 1221 133 133 ARG HD2 H 3.034 0.006 . 1222 133 133 ARG HD3 H 3.034 0.006 . 1223 133 133 ARG HE H 7.315 0.003 . 1224 133 133 ARG CA C 56.712 0.079 . 1225 133 133 ARG CB C 27.91 0.062 . 1226 133 133 ARG CG C 25.194 0.136 . 1227 133 133 ARG CD C 40.877 0.085 . 1228 133 133 ARG N N 117.502 0.032 . 1229 133 133 ARG NE N 84.273 0.01 . 1230 134 134 SER H H 8.268 0.032 . 1231 134 134 SER HA H 4.177 0 . 1232 134 134 SER HB3 H 3.766 0 . 1233 134 134 SER CA C 58.524 0 . 1234 134 134 SER CB C 61.791 0 . 1235 134 134 SER N N 110.361 0.007 . 1236 136 136 LEU HA H 4.221 0.009 . 1237 136 136 LEU HG H 0.079 0 . 1238 136 136 LEU HD1 H -0.508 0.013 . 1239 136 136 LEU HD2 H -0.504 0.014 . 1240 136 136 LEU CA C 53.421 0.098 . 1241 136 136 LEU CG C 20.999 0.004 . 1242 136 136 LEU CD1 C 23.504 0.064 . 1243 136 136 LEU CD2 C 23.568 0 . 1244 137 137 PHE H H 8.581 0 . 1245 137 137 PHE HZ H 6.172 0 . 1246 137 137 PHE CA C 57.402 0 . 1247 137 137 PHE CZ C 124.573 0 . 1248 137 137 PHE N N 121.99 0 . 1249 138 138 GLN H H 8.596 0.008 . 1250 138 138 GLN HA H 3.822 0.015 . 1251 138 138 GLN HB2 H 1.523 0 . 1252 138 138 GLN HB3 H 1.523 0 . 1253 138 138 GLN HG2 H 2.026 0.008 . 1254 138 138 GLN HG3 H 2.026 0.008 . 1255 138 138 GLN CA C 53.978 0.035 . 1256 138 138 GLN CB C 25.795 0 . 1257 138 138 GLN CG C 31.348 0.074 . 1258 138 138 GLN N N 125.443 0.029 . 1259 140 140 SER HA H 3.822 0.004 . 1260 140 140 SER CA C 58.82 0.128 . 1261 141 141 TYR H H 7.046 0.007 . 1262 141 141 TYR HA H 4.434 0 . 1263 141 141 TYR HB2 H 3.305 0 . 1264 141 141 TYR HB3 H 2.673 0 . 1265 141 141 TYR HD1 H 6.762 0 . 1266 141 141 TYR HD2 H 6.762 0 . 1267 141 141 TYR HE1 H 6.41 0 . 1268 141 141 TYR HE2 H 6.41 0 . 1269 141 141 TYR CD1 C 129.274 0 . 1270 141 141 TYR CE1 C 118.034 0 . 1271 141 141 TYR N N 123.037 0.02 . 1272 142 142 LEU H H 7.306 0 . 1273 142 142 LEU N N 116.908 0 . 1274 144 144 ALA H H 7.664 0.025 . 1275 144 144 ALA HA H 4.107 0.015 . 1276 144 144 ALA HB H 1.471 0.008 . 1277 144 144 ALA CA C 52.553 0.041 . 1278 144 144 ALA CB C 15.055 0.102 . 1279 144 144 ALA N N 124.113 0 . 1280 145 145 ILE H H 7.172 0.004 . 1281 145 145 ILE HA H 3.836 0.022 . 1282 145 145 ILE HB H 2.256 0.008 . 1283 145 145 ILE HG12 H 1.887 0 . 1284 145 145 ILE HG13 H 1.331 0 . 1285 145 145 ILE HG2 H 0.737 0 . 1286 145 145 ILE HD1 H 0.747 0.018 . 1287 145 145 ILE CA C 58.188 0.143 . 1288 145 145 ILE CB C 32.608 0.056 . 1289 145 145 ILE CG1 C 23.55 0.074 . 1290 145 145 ILE CG2 C 15.806 0.038 . 1291 145 145 ILE CD1 C 6.137 0.072 . 1292 145 145 ILE N N 117.489 0.03 . 1293 146 146 ARG H H 8.478 0.01 . 1294 146 146 ARG HA H 3.9 0.009 . 1295 146 146 ARG HB2 H 1.94 0.016 . 1296 146 146 ARG HB3 H 1.94 0.016 . 1297 146 146 ARG HG2 H 1.736 0 . 1298 146 146 ARG HG3 H 1.468 0 . 1299 146 146 ARG HD2 H 3.107 0 . 1300 146 146 ARG HD3 H 3.107 0 . 1301 146 146 ARG CA C 58.489 0.168 . 1302 146 146 ARG CB C 27.671 0.05 . 1303 146 146 ARG CG C 26.385 0.103 . 1304 146 146 ARG CD C 40.902 0 . 1305 146 146 ARG N N 121.069 0.131 . 1306 147 147 SER H H 8.207 0.007 . 1307 147 147 SER HA H 4.178 0.017 . 1308 147 147 SER HB2 H 3.833 0.006 . 1309 147 147 SER HB3 H 3.833 0.006 . 1310 147 147 SER CA C 58.488 0.029 . 1311 147 147 SER CB C 60.611 0.14 . 1312 147 147 SER N N 111.899 0.038 . 1313 148 148 LYS H H 7.81 0.054 . 1314 148 148 LYS HA H 4.105 0.011 . 1315 148 148 LYS HB2 H 1.99 0 . 1316 148 148 LYS HB3 H 1.99 0 . 1317 148 148 LYS HG2 H 1.441 0 . 1318 148 148 LYS HG3 H 1.303 0 . 1319 148 148 LYS HD2 H 1.467 0 . 1320 148 148 LYS HD3 H 1.467 0 . 1321 148 148 LYS HE2 H 2.783 0 . 1322 148 148 LYS HE3 H 2.783 0 . 1323 148 148 LYS CA C 55.858 0.145 . 1324 148 148 LYS CB C 29.986 0 . 1325 148 148 LYS CG C 22.297 0.051 . 1326 148 148 LYS CD C 26.455 0 . 1327 148 148 LYS CE C 39.239 0.134 . 1328 148 148 LYS N N 118.657 0.104 . 1329 149 149 CYS H H 8.283 0.015 . 1330 149 149 CYS CA C 57.925 0.065 . 1331 149 149 CYS CB C 26.956 0.14 . 1332 149 149 CYS N N 113.309 0.033 . 1333 150 150 PHE H H 7.433 0.048 . 1334 150 150 PHE HA H 4.879 0.009 . 1335 150 150 PHE HB2 H 3.325 0.007 . 1336 150 150 PHE HB3 H 2.881 0.015 . 1337 150 150 PHE HD1 H 7.695 0 . 1338 150 150 PHE HD2 H 7.695 0 . 1339 150 150 PHE HE1 H 7.695 0 . 1340 150 150 PHE HE2 H 7.695 0 . 1341 150 150 PHE HZ H 6.195 0 . 1342 150 150 PHE CA C 54.319 0.099 . 1343 150 150 PHE CB C 37.047 0.114 . 1344 150 150 PHE CD1 C 131.474 0 . 1345 150 150 PHE CE1 C 131.474 0 . 1346 150 150 PHE CZ C 130.745 0 . 1347 150 150 PHE N N 116.186 0.078 . 1348 151 151 ALA H H 7.694 0.004 . 1349 151 151 ALA HA H 4.185 0.006 . 1350 151 151 ALA HB H 1.319 0.004 . 1351 151 151 ALA CA C 50.574 0.094 . 1352 151 151 ALA CB C 15.543 0.12 . 1353 151 151 ALA N N 122.425 0.034 . 1354 152 152 MET H H 8.069 0.016 . 1355 152 152 MET HA H 4.26 0.014 . 1356 152 152 MET HB2 H 1.911 0.019 . 1357 152 152 MET HB3 H 1.738 0.012 . 1358 152 152 MET HG2 H 2.445 0 . 1359 152 152 MET HG3 H 2.378 0 . 1360 152 152 MET HE H 1.928 0 . 1361 152 152 MET CA C 53.35 0.101 . 1362 152 152 MET CB C 30.284 0.11 . 1363 152 152 MET CG C 29.43 0.029 . 1364 152 152 MET CE C 14.36 0.056 . 1365 152 152 MET N N 118.201 0.036 . 1366 153 153 ASP H H 8.32 0.012 . 1367 153 153 ASP HA H 4.477 0.005 . 1368 153 153 ASP HB2 H 2.498 0 . 1369 153 153 ASP HB3 H 2.498 0 . 1370 153 153 ASP CA C 51.634 0.099 . 1371 153 153 ASP CB C 38.305 0.154 . 1372 153 153 ASP N N 121.812 0.045 . 1373 154 154 LEU H H 8.088 0.008 . 1374 154 154 LEU HA H 4.118 0.005 . 1375 154 154 LEU HB2 H 1.477 0.002 . 1376 154 154 LEU HB3 H 1.397 0.001 . 1377 154 154 LEU HG H 1.457 0.009 . 1378 154 154 LEU HD1 H 0.752 0.007 . 1379 154 154 LEU HD2 H 0.662 0 . 1380 154 154 LEU CA C 52.595 0.073 . 1381 154 154 LEU CB C 39.467 0.113 . 1382 154 154 LEU CG C 24.155 0.089 . 1383 154 154 LEU CD1 C 22.475 0.162 . 1384 154 154 LEU CD2 C 20.389 0.034 . 1385 154 154 LEU N N 122.471 0.037 . 1386 155 155 GLU H H 8.183 0.009 . 1387 155 155 GLU HA H 4.003 0.021 . 1388 155 155 GLU HB2 H 1.732 0.004 . 1389 155 155 GLU HB3 H 1.732 0.004 . 1390 155 155 GLU HG2 H 2.049 0.01 . 1391 155 155 GLU HG3 H 1.956 0.001 . 1392 155 155 GLU CA C 54.168 0.196 . 1393 155 155 GLU CB C 27.265 0.093 . 1394 155 155 GLU CG C 33.576 0.132 . 1395 155 155 GLU N N 120.114 0.053 . 1396 156 156 HIS H H 8.002 0.008 . 1397 156 156 HIS HA H 4.219 0 . 1398 156 156 HIS HB2 H 1.939 0 . 1399 156 156 HIS HB3 H 1.939 0 . 1400 156 156 HIS HD2 H 6.866 0 . 1401 156 156 HIS HE1 H 7.692 0 . 1402 156 156 HIS CA C 53.47 0 . 1403 156 156 HIS CB C 27.617 0 . 1404 156 156 HIS CD2 C 117.049 0 . 1405 156 156 HIS CE1 C 135.389 0 . 1406 156 156 HIS N N 119.141 0.061 . 1407 157 157 HIS H H 8.58 0 . 1408 157 157 HIS HA H 4.437 0 . 1409 157 157 HIS HB2 H 2.911 0 . 1410 157 157 HIS HB3 H 2.911 0 . 1411 157 157 HIS N N 121.999 0.006 . 1412 158 158 HIS H H 7.866 0.003 . 1413 158 158 HIS HA H 4.687 0 . 1414 158 158 HIS HB2 H 2.91 0 . 1415 158 158 HIS HB3 H 2.91 0 . 1416 158 158 HIS N N 125.599 0.009 . 1417 159 159 HIS H H 8.318 0 . 1418 159 159 HIS N N 121.824 0 . stop_ save_