data_19146 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of RING domain of E3 ubiquitin ligase Doa10 ; _BMRB_accession_number 19146 _BMRB_flat_file_name bmr19146.str _Entry_type original _Submission_date 2013-04-06 _Accession_date 2013-04-06 _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 Lim Jongsoo . . 2 Son Woo-Sung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 349 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 original author . stop_ _Original_release_date 2014-05-05 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of RING domain of E3 ubiquitin ligase Doa10' _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 Ahn Hee-Chul . . 2 Lim Jongsoo . . 3 Son Woo-Sung . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RING domain of E3 ubiquitin ligase Doa10' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RING domain of E3 ubiquitin ligase Doa10' $entity_1 'ZINC ION_1' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9220.431 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; VANEETDTATFNDDAPSGAT CRICRGEATEDNPLFHPCKC RGSIKYMHESCLLEWVASKN IDISKPGADVKCDICHYPIQ FKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 VAL 2 20 ALA 3 21 ASN 4 22 GLU 5 23 GLU 6 24 THR 7 25 ASP 8 26 THR 9 27 ALA 10 28 THR 11 29 PHE 12 30 ASN 13 31 ASP 14 32 ASP 15 33 ALA 16 34 PRO 17 35 SER 18 36 GLY 19 37 ALA 20 38 THR 21 39 CYS 22 40 ARG 23 41 ILE 24 42 CYS 25 43 ARG 26 44 GLY 27 45 GLU 28 46 ALA 29 47 THR 30 48 GLU 31 49 ASP 32 50 ASN 33 51 PRO 34 52 LEU 35 53 PHE 36 54 HIS 37 55 PRO 38 56 CYS 39 57 LYS 40 58 CYS 41 59 ARG 42 60 GLY 43 61 SER 44 62 ILE 45 63 LYS 46 64 TYR 47 65 MET 48 66 HIS 49 67 GLU 50 68 SER 51 69 CYS 52 70 LEU 53 71 LEU 54 72 GLU 55 73 TRP 56 74 VAL 57 75 ALA 58 76 SER 59 77 LYS 60 78 ASN 61 79 ILE 62 80 ASP 63 81 ILE 64 82 SER 65 83 LYS 66 84 PRO 67 85 GLY 68 86 ALA 69 87 ASP 70 88 VAL 71 89 LYS 72 90 CYS 73 91 ASP 74 92 ILE 75 93 CYS 76 94 HIS 77 95 TYR 78 96 PRO 79 97 ILE 80 98 GLN 81 99 PHE 82 100 LYS 83 101 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M6M "Solution Structure Of Ring Domain Of E3 Ubiquitin Ligase Doa10" 100.00 83 100.00 100.00 2.34e-54 DBJ GAA24084 "K7_Ssm4p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 1319 100.00 100.00 1.75e-54 EMBL CAA54133 "SSM4 [Saccharomyces cerevisiae]" 100.00 1319 100.00 100.00 1.75e-54 EMBL CAA86961 "Ssm4p [Saccharomyces cerevisiae]" 100.00 392 100.00 100.00 3.01e-54 GB AHY75969 "Ssm4p [Saccharomyces cerevisiae YJM993]" 100.00 1319 100.00 100.00 1.75e-54 GB AJP39437 "Ssm4p [Saccharomyces cerevisiae YJM1078]" 100.00 1319 100.00 100.00 1.75e-54 GB AJR36730 "Ssm4p [Saccharomyces cerevisiae YJM189]" 100.00 1319 100.00 100.00 1.75e-54 GB AJR36925 "Ssm4p [Saccharomyces cerevisiae YJM193]" 100.00 1319 100.00 100.00 1.75e-54 GB AJR37116 "Ssm4p [Saccharomyces cerevisiae YJM195]" 100.00 1319 98.80 98.80 1.28e-53 REF NP_012234 "E3 ubiquitin-protein ligase SSM4 [Saccharomyces cerevisiae S288c]" 100.00 1319 100.00 100.00 1.75e-54 SP P40318 "RecName: Full=ERAD-associated E3 ubiquitin-protein ligase DOA10" 100.00 1319 100.00 100.00 1.75e-54 TPG DAA08517 "TPA: E3 ubiquitin-protein ligase SSM4 [Saccharomyces cerevisiae S288c]" 100.00 1319 100.00 100.00 1.75e-54 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'baker's yeast' 4932 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' . Escherichia coli 'BL21 (DE3) RIL' pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RING domain of E3 ubiquitin ligase Doa10' _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 19 1 VAL HA H 4.129 0 . 2 19 1 VAL HB H 1.952 0 . 3 19 1 VAL HG1 H 0.855 0 . 4 19 1 VAL HG2 H 0.855 0 . 5 19 1 VAL C C 175.485 0 . 6 19 1 VAL CA C 61.903 0 . 7 19 1 VAL CB C 32.903 0 . 8 19 1 VAL CG1 C 20.598 0 . 9 19 1 VAL CG2 C 20.598 0 . 10 20 2 ALA H H 8.39 0 . 11 20 2 ALA HA H 4.316 0 . 12 20 2 ALA HB H 1.348 0 . 13 20 2 ALA C C 177.29 0 . 14 20 2 ALA CA C 52.15 0 . 15 20 2 ALA CB C 19.264 0 . 16 20 2 ALA N N 127.66 0 . 17 21 3 ASN H H 8.393 0 . 18 21 3 ASN HA H 4.611 0 . 19 21 3 ASN HB2 H 2.704 0 . 20 21 3 ASN HB3 H 2.704 0 . 21 21 3 ASN HD21 H 7.592 0 . 22 21 3 ASN HD22 H 6.95 0 . 23 21 3 ASN C C 175.171 0 . 24 21 3 ASN CA C 53.209 0 . 25 21 3 ASN CB C 38.804 0 . 26 21 3 ASN N N 118.023 0 . 27 21 3 ASN ND2 N 113.019 0 . 28 22 4 GLU H H 8.446 0 . 29 22 4 GLU HA H 4.254 0 . 30 22 4 GLU HB2 H 2.066 0 . 31 22 4 GLU HB3 H 1.867 0 . 32 22 4 GLU HG2 H 2.18 0 . 33 22 4 GLU HG3 H 2.18 0 . 34 22 4 GLU C C 176.534 0 . 35 22 4 GLU CA C 56.771 0 . 36 22 4 GLU CB C 30.126 0 . 37 22 4 GLU CG C 36.151 0 . 38 22 4 GLU N N 121.629 0 . 39 23 5 GLU H H 8.448 0 . 40 23 5 GLU HA H 4.36 0 . 41 23 5 GLU HB2 H 1.932 0 . 42 23 5 GLU HB3 H 2.071 0 . 43 23 5 GLU HG2 H 2.268 0 . 44 23 5 GLU HG3 H 2.215 0 . 45 23 5 GLU C C 176.767 0 . 46 23 5 GLU CA C 56.591 0 . 47 23 5 GLU CB C 30.158 0 . 48 23 5 GLU CG C 36.183 0 . 49 23 5 GLU N N 121.889 0 . 50 24 6 THR H H 8.142 0 . 51 24 6 THR HA H 4.319 0 . 52 24 6 THR HB H 4.209 0 . 53 24 6 THR HG2 H 1.166 0 . 54 24 6 THR C C 174.398 0 . 55 24 6 THR CA C 62.01 0 . 56 24 6 THR CB C 69.692 0 . 57 24 6 THR CG2 C 21.23 0 . 58 24 6 THR N N 114.661 0 . 59 25 7 ASP H H 8.444 0 . 60 25 7 ASP HA H 4.674 0 . 61 25 7 ASP HB2 H 2.647 0 . 62 25 7 ASP HB3 H 2.73 0 . 63 25 7 ASP C C 176.497 0 . 64 25 7 ASP CA C 54.449 0 . 65 25 7 ASP CB C 41.153 0 . 66 25 7 ASP N N 122.994 0 . 67 26 8 THR H H 8.09 0 . 68 26 8 THR HA H 4.231 0 . 69 26 8 THR HB H 4.241 0 . 70 26 8 THR HG2 H 1.192 0 . 71 26 8 THR C C 174.566 0 . 72 26 8 THR CA C 62.002 0 . 73 26 8 THR CB C 69.434 0 . 74 26 8 THR CG2 C 21.648 0 . 75 26 8 THR N N 114.547 0 . 76 27 9 ALA H H 8.277 0 . 77 27 9 ALA HA H 4.323 0 . 78 27 9 ALA HB H 1.357 0 . 79 27 9 ALA C C 177.797 0 . 80 27 9 ALA CA C 52.67 0 . 81 27 9 ALA CB C 19.16 0 . 82 27 9 ALA N N 126.213 0 . 83 28 10 THR H H 7.968 0 . 84 28 10 THR HA H 4.252 0 . 85 28 10 THR HB H 4.127 0 . 86 28 10 THR HG2 H 1.095 0 . 87 28 10 THR C C 174.285 0 . 88 28 10 THR CA C 61.637 0 . 89 28 10 THR CB C 69.801 0 . 90 28 10 THR CG2 C 21.593 0 . 91 28 10 THR N N 112.647 0 . 92 29 11 PHE H H 8.17 0 . 93 29 11 PHE HA H 4.596 0 . 94 29 11 PHE HB2 H 3.118 0 . 95 29 11 PHE HB3 H 3.009 0 . 96 29 11 PHE C C 175.273 0 . 97 29 11 PHE CA C 57.719 0 . 98 29 11 PHE CB C 39.506 0 . 99 29 11 PHE N N 121.941 0 . 100 30 12 ASN H H 8.293 0 . 101 30 12 ASN HA H 4.648 0 . 102 30 12 ASN HB2 H 2.763 0 . 103 30 12 ASN HB3 H 2.681 0 . 104 30 12 ASN HD21 H 7.581 0 . 105 30 12 ASN HD22 H 6.879 0 . 106 30 12 ASN C C 174.482 0 . 107 30 12 ASN CA C 53.332 0 . 108 30 12 ASN CB C 39.053 0 . 109 30 12 ASN N N 120.233 0 . 110 30 12 ASN ND2 N 112.89 0 . 111 31 13 ASP H H 8.321 0 . 112 31 13 ASP HA H 4.623 0 . 113 31 13 ASP HB2 H 2.664 0 . 114 31 13 ASP HB3 H 2.573 0 . 115 31 13 ASP C C 175.789 0 . 116 31 13 ASP CA C 54.089 0 . 117 31 13 ASP CB C 41.187 0 . 118 31 13 ASP N N 121.229 0 . 119 32 14 ASP H H 8.172 0 . 120 32 14 ASP HA H 4.571 0 . 121 32 14 ASP HB2 H 2.609 0 . 122 32 14 ASP HB3 H 2.553 0 . 123 32 14 ASP C C 175.9 0 . 124 32 14 ASP CA C 54.099 0 . 125 32 14 ASP CB C 41.22 0 . 126 32 14 ASP N N 120.919 0 . 127 33 15 ALA H H 8.305 0 . 128 33 15 ALA HA H 4.312 0 . 129 33 15 ALA HB H 0.835 0 . 130 33 15 ALA C C 175.273 0 . 131 33 15 ALA CA C 50.244 0 . 132 33 15 ALA CB C 17.832 0 . 133 33 15 ALA N N 125.636 0 . 134 34 16 PRO HA H 4.401 0 . 135 34 16 PRO HB2 H 2.208 0 . 136 34 16 PRO HB3 H 1.888 0 . 137 34 16 PRO HG2 H 1.866 0 . 138 34 16 PRO HG3 H 1.985 0 . 139 34 16 PRO HD2 H 3.33 0 . 140 34 16 PRO HD3 H 3.779 0 . 141 34 16 PRO C C 177.252 0 . 142 34 16 PRO CA C 62.26 0 . 143 34 16 PRO CB C 32.131 0 . 144 34 16 PRO CG C 27.046 0 . 145 34 16 PRO CD C 50.232 0 . 146 35 17 SER H H 8.452 0 . 147 35 17 SER HA H 4.182 0 . 148 35 17 SER HB2 H 4.179 0 . 149 35 17 SER HB3 H 3.814 0 . 150 35 17 SER C C 175.934 0 . 151 35 17 SER CA C 59.585 0 . 152 35 17 SER CB C 62.799 0 . 153 35 17 SER N N 116.284 0 . 154 36 18 GLY H H 8.801 0 . 155 36 18 GLY HA2 H 4.017 0 . 156 36 18 GLY HA3 H 3.719 0 . 157 36 18 GLY C C 173.991 0 . 158 36 18 GLY CA C 44.949 0 . 159 36 18 GLY N N 113.257 0 . 160 37 19 ALA H H 7.47 0 . 161 37 19 ALA HA H 4.159 0 . 162 37 19 ALA HB H 0.857 0 . 163 37 19 ALA C C 176.558 0 . 164 37 19 ALA CA C 52.459 0 . 165 37 19 ALA CB C 19.578 0 . 166 37 19 ALA N N 122.946 0 . 167 38 20 THR H H 8.12 0 . 168 38 20 THR HA H 4.553 0 . 169 38 20 THR HB H 3.544 0 . 170 38 20 THR HG2 H 0.922 0 . 171 38 20 THR C C 172.739 0 . 172 38 20 THR CA C 58.579 0 . 173 38 20 THR CB C 73.418 0 . 174 38 20 THR CG2 C 22.402 0 . 175 38 20 THR N N 108.158 0 . 176 39 21 CYS H H 8.402 0 . 177 39 21 CYS HA H 3.854 0 . 178 39 21 CYS HB2 H 3.159 0 . 179 39 21 CYS HB3 H 1.795 0 . 180 39 21 CYS C C 177.83 0 . 181 39 21 CYS CA C 57.7 0 . 182 39 21 CYS CB C 31.651 0 . 183 39 21 CYS N N 121.92 0 . 184 40 22 ARG H H 9.295 0 . 185 40 22 ARG HA H 4.279 0 . 186 40 22 ARG HB2 H 2.143 0 . 187 40 22 ARG HB3 H 1.825 0 . 188 40 22 ARG HG2 H 1.365 0 . 189 40 22 ARG HG3 H 1.664 0 . 190 40 22 ARG HD2 H 3.065 0 . 191 40 22 ARG HD3 H 2.888 0 . 192 40 22 ARG C C 175.168 0 . 193 40 22 ARG CA C 57.889 0 . 194 40 22 ARG CB C 30.305 0 . 195 40 22 ARG CG C 25.811 0 . 196 40 22 ARG CD C 44.433 0 . 197 40 22 ARG N N 128.436 0 . 198 41 23 ILE H H 8.815 0 . 199 41 23 ILE HA H 4.136 0 . 200 41 23 ILE HB H 1.975 0 . 201 41 23 ILE HG12 H 1.132 0 . 202 41 23 ILE HG13 H 1.441 0 . 203 41 23 ILE HG2 H 1.043 0 . 204 41 23 ILE HD1 H 0.707 0 . 205 41 23 ILE C C 176.481 0 . 206 41 23 ILE CA C 63.06 0 . 207 41 23 ILE CB C 38.254 0 . 208 41 23 ILE CG1 C 28.512 0 . 209 41 23 ILE CG2 C 16.576 0 . 210 41 23 ILE CD1 C 11.975 0 . 211 41 23 ILE N N 122.242 0 . 212 42 24 CYS H H 8.106 0 . 213 42 24 CYS HA H 4.935 0 . 214 42 24 CYS HB2 H 3.351 0 . 215 42 24 CYS HB3 H 3.006 0 . 216 42 24 CYS C C 176.274 0 . 217 42 24 CYS CA C 58.852 0 . 218 42 24 CYS CB C 31.66 0 . 219 42 24 CYS N N 117.531 0 . 220 43 25 ARG H H 8.136 0 . 221 43 25 ARG HA H 4.221 0 . 222 43 25 ARG HB2 H 2.197 0 . 223 43 25 ARG HB3 H 2.107 0 . 224 43 25 ARG HG2 H 1.491 0 . 225 43 25 ARG HG3 H 1.627 0 . 226 43 25 ARG HD2 H 3.196 0 . 227 43 25 ARG HD3 H 3.089 0 . 228 43 25 ARG C C 174.812 0 . 229 43 25 ARG CA C 57.538 0 . 230 43 25 ARG CB C 26.652 0 . 231 43 25 ARG CG C 27.156 0 . 232 43 25 ARG CD C 42.932 0 . 233 43 25 ARG N N 117.857 0 . 234 44 26 GLY H H 9.141 0 . 235 44 26 GLY HA2 H 4.503 0 . 236 44 26 GLY HA3 H 3.934 0 . 237 44 26 GLY C C 173.989 0 . 238 44 26 GLY CA C 43.553 0 . 239 44 26 GLY N N 109.745 0 . 240 45 27 GLU H H 8.59 0 . 241 45 27 GLU HA H 4.589 0 . 242 45 27 GLU HB2 H 2.322 0 . 243 45 27 GLU HB3 H 1.938 0 . 244 45 27 GLU HG2 H 2.221 0 . 245 45 27 GLU HG3 H 2.327 0 . 246 45 27 GLU C C 178.579 0 . 247 45 27 GLU CA C 55.749 0 . 248 45 27 GLU CB C 31.996 0 . 249 45 27 GLU CG C 37.03 0 . 250 45 27 GLU N N 118.809 0 . 251 46 28 ALA H H 9.026 0 . 252 46 28 ALA HA H 4.531 0 . 253 46 28 ALA HB H 1.343 0 . 254 46 28 ALA C C 177.412 0 . 255 46 28 ALA CA C 53.084 0 . 256 46 28 ALA CB C 20.001 0 . 257 46 28 ALA N N 124.112 0 . 258 47 29 THR H H 7.804 0 . 259 47 29 THR HA H 4.68 0 . 260 47 29 THR HB H 4.529 0 . 261 47 29 THR HG2 H 1.174 0 . 262 47 29 THR C C 176.338 0 . 263 47 29 THR CA C 59.81 0 . 264 47 29 THR CB C 71.694 0 . 265 47 29 THR CG2 C 22.046 0 . 266 47 29 THR N N 111.787 0 . 267 48 30 GLU H H 9.009 0 . 268 48 30 GLU HA H 3.926 0 . 269 48 30 GLU HB2 H 2.009 0 . 270 48 30 GLU HB3 H 2.009 0 . 271 48 30 GLU HG2 H 2.282 0 . 272 48 30 GLU HG3 H 2.282 0 . 273 48 30 GLU C C 177.281 0 . 274 48 30 GLU CA C 59.692 0 . 275 48 30 GLU CB C 29.355 0 . 276 48 30 GLU CG C 36.2 0 . 277 48 30 GLU N N 121.604 0 . 278 49 31 ASP H H 8.075 0 . 279 49 31 ASP HA H 4.649 0 . 280 49 31 ASP HB2 H 2.661 0 . 281 49 31 ASP HB3 H 2.661 0 . 282 49 31 ASP C C 174.999 0 . 283 49 31 ASP CA C 53.704 0 . 284 49 31 ASP CB C 41.168 0 . 285 49 31 ASP N N 113.64 0 . 286 50 32 ASN H H 7.641 0 . 287 50 32 ASN HA H 5.226 0 . 288 50 32 ASN HB2 H 2.237 0 . 289 50 32 ASN HB3 H 3.14 0 . 290 50 32 ASN HD21 H 7.152 0 . 291 50 32 ASN HD22 H 6.467 0 . 292 50 32 ASN C C 171.07 0 . 293 50 32 ASN CA C 50.175 0 . 294 50 32 ASN CB C 38.211 0 . 295 50 32 ASN N N 119.28 0 . 296 50 32 ASN ND2 N 110.144 0 . 297 51 33 PRO HA H 4.598 0 . 298 51 33 PRO HB2 H 2.331 0 . 299 51 33 PRO HB3 H 1.687 0 . 300 51 33 PRO HG2 H 1.959 0 . 301 51 33 PRO HG3 H 2.019 0 . 302 51 33 PRO HD2 H 3.466 0 . 303 51 33 PRO HD3 H 3.828 0 . 304 51 33 PRO C C 176.849 0 . 305 51 33 PRO CA C 62.527 0 . 306 51 33 PRO CB C 32.93 0 . 307 51 33 PRO CG C 27.14 0 . 308 51 33 PRO CD C 50.398 0 . 309 52 34 LEU H H 8.229 0 . 310 52 34 LEU HA H 4.583 0 . 311 52 34 LEU HB2 H 1.405 0 . 312 52 34 LEU HB3 H 1.008 0 . 313 52 34 LEU HG H 1.194 0 . 314 52 34 LEU HD1 H 0.263 0 . 315 52 34 LEU HD2 H 0.028 0 . 316 52 34 LEU C C 176.268 0 . 317 52 34 LEU CA C 53.319 0 . 318 52 34 LEU CB C 43.616 0 . 319 52 34 LEU CG C 26.253 0 . 320 52 34 LEU CD1 C 25.741 0 . 321 52 34 LEU CD2 C 22.056 0 . 322 52 34 LEU N N 116.653 0 . 323 53 35 PHE H H 8.923 0 . 324 53 35 PHE HA H 5.033 0 . 325 53 35 PHE HB2 H 3.201 0 . 326 53 35 PHE HB3 H 3.005 0 . 327 53 35 PHE HD1 H 7.33 0 . 328 53 35 PHE HD2 H 7.33 0 . 329 53 35 PHE HE1 H 7.389 0 . 330 53 35 PHE HE2 H 7.389 0 . 331 53 35 PHE HZ H 7.336 0 . 332 53 35 PHE C C 174.355 0 . 333 53 35 PHE CA C 56.115 0 . 334 53 35 PHE CB C 41.775 0 . 335 53 35 PHE CD1 C 131.61 0 . 336 53 35 PHE CD2 C 131.61 0 . 337 53 35 PHE CE1 C 131.522 0 . 338 53 35 PHE CE2 C 131.522 0 . 339 53 35 PHE CZ C 129.8 0 . 340 53 35 PHE N N 120.436 0 . 341 54 36 HIS H H 9.032 0 . 342 54 36 HIS HA H 5.625 0 . 343 54 36 HIS HB2 H 3.039 0 . 344 54 36 HIS HB3 H 2.613 0 . 345 54 36 HIS CA C 50.628 0 . 346 54 36 HIS CB C 29.486 0 . 347 54 36 HIS N N 117.573 0 . 348 55 37 PRO HA H 4.594 0 . 349 55 37 PRO HB2 H 1.999 0 . 350 55 37 PRO HB3 H 1.93 0 . 351 55 37 PRO HG2 H 1.728 0 . 352 55 37 PRO HG3 H 1.805 0 . 353 55 37 PRO HD2 H 3.388 0 . 354 55 37 PRO HD3 H 3.867 0 . 355 55 37 PRO C C 174.796 0 . 356 55 37 PRO CA C 63.614 0 . 357 55 37 PRO CB C 33.489 0 . 358 55 37 PRO CG C 26.641 0 . 359 55 37 PRO CD C 50.009 0 . 360 56 38 CYS H H 8.001 0 . 361 56 38 CYS HA H 5.086 0 . 362 56 38 CYS HB2 H 2.827 0 . 363 56 38 CYS HB3 H 2.879 0 . 364 56 38 CYS C C 173.692 0 . 365 56 38 CYS CA C 57.675 0 . 366 56 38 CYS CB C 31.064 0 . 367 56 38 CYS N N 119.946 0 . 368 57 39 LYS H H 8.129 0 . 369 57 39 LYS HA H 4.421 0 . 370 57 39 LYS HB2 H 1.786 0 . 371 57 39 LYS HB3 H 1.453 0 . 372 57 39 LYS HG2 H 0.628 0 . 373 57 39 LYS HG3 H 0.723 0 . 374 57 39 LYS HD2 H 1.195 0 . 375 57 39 LYS HD3 H 1.012 0 . 376 57 39 LYS HE2 H 2.541 0 . 377 57 39 LYS HE3 H 2.479 0 . 378 57 39 LYS C C 177.379 0 . 379 57 39 LYS CA C 54.715 0 . 380 57 39 LYS CB C 32.032 0 . 381 57 39 LYS CG C 24.684 0 . 382 57 39 LYS CD C 28.058 0 . 383 57 39 LYS CE C 42.106 0 . 384 57 39 LYS N N 120.022 0 . 385 58 40 CYS H H 8.527 0 . 386 58 40 CYS HA H 3.975 0 . 387 58 40 CYS HB2 H 2.479 0 . 388 58 40 CYS HB3 H 2.479 0 . 389 58 40 CYS C C 174.748 0 . 390 58 40 CYS CA C 64.683 0 . 391 58 40 CYS CB C 30.719 0 . 392 58 40 CYS N N 125.382 0 . 393 59 41 ARG H H 8.18 0 . 394 59 41 ARG HA H 4.397 0 . 395 59 41 ARG HB2 H 1.813 0 . 396 59 41 ARG HB3 H 1.607 0 . 397 59 41 ARG HG2 H 1.606 0 . 398 59 41 ARG HG3 H 1.505 0 . 399 59 41 ARG HD2 H 3.097 0 . 400 59 41 ARG HD3 H 3.097 0 . 401 59 41 ARG C C 176.564 0 . 402 59 41 ARG CA C 54.013 0 . 403 59 41 ARG CB C 33.554 0 . 404 59 41 ARG CG C 26.97 0 . 405 59 41 ARG CD C 43.243 0 . 406 59 41 ARG N N 118.835 0 . 407 60 42 GLY H H 8.617 0 . 408 60 42 GLY HA2 H 3.973 0 . 409 60 42 GLY HA3 H 3.733 0 . 410 60 42 GLY C C 176.734 0 . 411 60 42 GLY CA C 46.212 0 . 412 60 42 GLY N N 108.153 0 . 413 61 43 SER HA H 4.324 0 . 414 61 43 SER HB2 H 3.958 0 . 415 61 43 SER HB3 H 4.05 0 . 416 61 43 SER C C 176.156 0 . 417 61 43 SER CA C 60.664 0 . 418 61 43 SER CB C 62.866 0 . 419 62 44 ILE H H 7.27 0 . 420 62 44 ILE HA H 4.53 0 . 421 62 44 ILE HB H 2.164 0 . 422 62 44 ILE HG12 H 1.397 0 . 423 62 44 ILE HG13 H 1.112 0 . 424 62 44 ILE HG2 H 0.872 0 . 425 62 44 ILE HD1 H 1.01 0 . 426 62 44 ILE C C 173.973 0 . 427 62 44 ILE CA C 60.596 0 . 428 62 44 ILE CB C 37.616 0 . 429 62 44 ILE CG1 C 27.384 0 . 430 62 44 ILE CG2 C 18.19 0 . 431 62 44 ILE CD1 C 15.207 0 . 432 62 44 ILE N N 114.512 0 . 433 63 45 LYS H H 6.897 0 . 434 63 45 LYS HA H 3.497 0 . 435 63 45 LYS HB2 H 1.279 0 . 436 63 45 LYS HB3 H 1.152 0 . 437 63 45 LYS HG2 H 0.72 0 . 438 63 45 LYS HG3 H -0.078 0 . 439 63 45 LYS HD2 H 1.267 0 . 440 63 45 LYS HD3 H 1.267 0 . 441 63 45 LYS HE2 H 2.395 0 . 442 63 45 LYS HE3 H 2.292 0 . 443 63 45 LYS C C 175.475 0 . 444 63 45 LYS CA C 57.972 0 . 445 63 45 LYS CB C 34.642 0 . 446 63 45 LYS CG C 24.363 0 . 447 63 45 LYS CD C 30.133 0 . 448 63 45 LYS CE C 41.944 0 . 449 63 45 LYS N N 119.938 0 . 450 64 46 TYR H H 8.3 0 . 451 64 46 TYR HA H 5.445 0 . 452 64 46 TYR HB2 H 2.754 0 . 453 64 46 TYR HB3 H 2.754 0 . 454 64 46 TYR HD1 H 6.95 0 . 455 64 46 TYR HD2 H 6.95 0 . 456 64 46 TYR HE1 H 6.757 0 . 457 64 46 TYR HE2 H 6.757 0 . 458 64 46 TYR C C 176.068 0 . 459 64 46 TYR CA C 57.164 0 . 460 64 46 TYR CB C 42.188 0 . 461 64 46 TYR CD1 C 133.757 0 . 462 64 46 TYR CD2 C 133.757 0 . 463 64 46 TYR CE1 C 117.907 0 . 464 64 46 TYR CE2 C 117.907 0 . 465 64 46 TYR N N 113.838 0 . 466 65 47 MET H H 9.058 0 . 467 65 47 MET HA H 5.389 0 . 468 65 47 MET HB2 H 2.13 0 . 469 65 47 MET HB3 H 1.821 0 . 470 65 47 MET HG2 H 2.499 0 . 471 65 47 MET HG3 H 2.374 0 . 472 65 47 MET HE H 1.672 0 . 473 65 47 MET C C 175.847 0 . 474 65 47 MET CA C 54.978 0 . 475 65 47 MET CB C 38.759 0 . 476 65 47 MET CG C 32.074 0 . 477 65 47 MET CE C 17.189 0 . 478 65 47 MET N N 115.571 0 . 479 66 48 HIS H H 8.815 0 . 480 66 48 HIS HA H 5.197 0 . 481 66 48 HIS HB2 H 3.745 0 . 482 66 48 HIS HB3 H 3.605 0 . 483 66 48 HIS HD2 H 7.168 0 . 484 66 48 HIS HE1 H 7.163 0 . 485 66 48 HIS HE2 H 10.981 0 . 486 66 48 HIS CA C 57.26 0 . 487 66 48 HIS CB C 32.631 0 . 488 66 48 HIS CD2 C 120.405 0 . 489 66 48 HIS CE1 C 138.009 0 . 490 66 48 HIS N N 122.384 0 . 491 66 48 HIS NE2 N 166.295 0 . 492 67 49 GLU H H 9.641 0 . 493 67 49 GLU HA H 3.835 0 . 494 67 49 GLU HB2 H 2.2 0 . 495 67 49 GLU HB3 H 1.977 0 . 496 67 49 GLU HG2 H 2.146 0 . 497 67 49 GLU HG3 H 2.039 0 . 498 67 49 GLU C C 178.256 0 . 499 67 49 GLU CA C 60.618 0 . 500 67 49 GLU CB C 29.7 0 . 501 67 49 GLU CG C 35.9 0 . 502 67 49 GLU N N 124.765 0 . 503 68 50 SER H H 8.955 0 . 504 68 50 SER HA H 4.152 0 . 505 68 50 SER HB2 H 3.991 0 . 506 68 50 SER HB3 H 3.991 0 . 507 68 50 SER C C 178.002 0 . 508 68 50 SER CA C 61.362 0 . 509 68 50 SER CB C 61.452 0 . 510 68 50 SER N N 113.37 0 . 511 69 51 CYS H H 6.92 0 . 512 69 51 CYS HA H 4.16 0 . 513 69 51 CYS HB2 H 2.904 0 . 514 69 51 CYS HB3 H 3.071 0 . 515 69 51 CYS C C 177.115 0 . 516 69 51 CYS CA C 63.019 0 . 517 69 51 CYS CB C 29.086 0 . 518 69 51 CYS N N 122.727 0 . 519 70 52 LEU H H 8.262 0 . 520 70 52 LEU HA H 4.347 0 . 521 70 52 LEU HB2 H 2.294 0 . 522 70 52 LEU HB3 H 1.762 0 . 523 70 52 LEU HG H 1.783 0 . 524 70 52 LEU HD1 H 0.934 0 . 525 70 52 LEU HD2 H 1.06 0 . 526 70 52 LEU C C 178.544 0 . 527 70 52 LEU CA C 58.577 0 . 528 70 52 LEU CB C 41.451 0 . 529 70 52 LEU CG C 27.744 0 . 530 70 52 LEU CD1 C 25.961 0 . 531 70 52 LEU CD2 C 23.949 0 . 532 70 52 LEU N N 122.241 0 . 533 71 53 LEU H H 8.462 0 . 534 71 53 LEU HA H 4.122 0 . 535 71 53 LEU HB2 H 2.008 0 . 536 71 53 LEU HB3 H 1.549 0 . 537 71 53 LEU HG H 1.964 0 . 538 71 53 LEU HD1 H 0.947 0 . 539 71 53 LEU HD2 H 0.892 0 . 540 71 53 LEU C C 180.508 0 . 541 71 53 LEU CA C 58.22 0 . 542 71 53 LEU CB C 40.824 0 . 543 71 53 LEU CG C 27.112 0 . 544 71 53 LEU CD1 C 25.376 0 . 545 71 53 LEU CD2 C 22.376 0 . 546 71 53 LEU N N 119.025 0 . 547 72 54 GLU H H 8.18 0 . 548 72 54 GLU HA H 4.173 0 . 549 72 54 GLU HB2 H 2.265 0 . 550 72 54 GLU HB3 H 2.199 0 . 551 72 54 GLU HG2 H 2.475 0 . 552 72 54 GLU HG3 H 2.319 0 . 553 72 54 GLU C C 179.009 0 . 554 72 54 GLU CA C 59.167 0 . 555 72 54 GLU CB C 29.528 0 . 556 72 54 GLU CG C 36.264 0 . 557 72 54 GLU N N 120.884 0 . 558 73 55 TRP H H 8.402 0 . 559 73 55 TRP HA H 4.375 0 . 560 73 55 TRP HB2 H 3.842 0 . 561 73 55 TRP HB3 H 3.361 0 . 562 73 55 TRP HD1 H 7.34 0 . 563 73 55 TRP HE1 H 10.319 0 . 564 73 55 TRP HE3 H 7.713 0 . 565 73 55 TRP HZ2 H 7.576 0 . 566 73 55 TRP HZ3 H 6.79 0 . 567 73 55 TRP HH2 H 7.201 0 . 568 73 55 TRP C C 179.478 0 . 569 73 55 TRP CA C 61.361 0 . 570 73 55 TRP CB C 27.913 0 . 571 73 55 TRP CD1 C 127.165 0 . 572 73 55 TRP CE3 C 120.806 0 . 573 73 55 TRP CZ2 C 114.728 0 . 574 73 55 TRP CZ3 C 120.936 0 . 575 73 55 TRP CH2 C 124.267 0 . 576 73 55 TRP N N 123.815 0 . 577 73 55 TRP NE1 N 130.321 0 . 578 74 56 VAL H H 8.941 0 . 579 74 56 VAL HA H 3.06 0 . 580 74 56 VAL HB H 2.24 0 . 581 74 56 VAL HG1 H 1.208 0 . 582 74 56 VAL HG2 H 0.897 0 . 583 74 56 VAL C C 178.383 0 . 584 74 56 VAL CA C 66.676 0 . 585 74 56 VAL CB C 31.652 0 . 586 74 56 VAL CG1 C 23.281 0 . 587 74 56 VAL CG2 C 22.49 0 . 588 74 56 VAL N N 119.873 0 . 589 75 57 ALA H H 7.948 0 . 590 75 57 ALA HA H 4.236 0 . 591 75 57 ALA HB H 1.538 0 . 592 75 57 ALA C C 181.503 0 . 593 75 57 ALA CA C 54.882 0 . 594 75 57 ALA CB C 17.722 0 . 595 75 57 ALA N N 121.564 0 . 596 76 58 SER H H 8.033 0 . 597 76 58 SER HA H 4.3 0 . 598 76 58 SER HB2 H 4.05 0 . 599 76 58 SER HB3 H 4.011 0 . 600 76 58 SER C C 174.997 0 . 601 76 58 SER CA C 60.689 0 . 602 76 58 SER CB C 62.845 0 . 603 76 58 SER N N 115.689 0 . 604 77 59 LYS H H 7.275 0 . 605 77 59 LYS HA H 4.196 0 . 606 77 59 LYS HB2 H 1.511 0 . 607 77 59 LYS HB3 H 1.78 0 . 608 77 59 LYS HG2 H 0.94 0 . 609 77 59 LYS HG3 H 0.799 0 . 610 77 59 LYS HD2 H 1.154 0 . 611 77 59 LYS HD3 H 1.154 0 . 612 77 59 LYS HE2 H 2.671 0 . 613 77 59 LYS HE3 H 2.365 0 . 614 77 59 LYS C C 175.996 0 . 615 77 59 LYS CA C 55.087 0 . 616 77 59 LYS CB C 31.598 0 . 617 77 59 LYS CG C 23.45 0 . 618 77 59 LYS CD C 28.023 0 . 619 77 59 LYS CE C 41.475 0 . 620 77 59 LYS N N 120.718 0 . 621 78 60 ASN H H 8.044 0 . 622 78 60 ASN HA H 4.347 0 . 623 78 60 ASN HB2 H 2.751 0 . 624 78 60 ASN HB3 H 3.011 0 . 625 78 60 ASN HD21 H 7.466 0 . 626 78 60 ASN HD22 H 6.775 0 . 627 78 60 ASN C C 174.093 0 . 628 78 60 ASN CA C 54.062 0 . 629 78 60 ASN CB C 37.094 0 . 630 78 60 ASN N N 115.506 0 . 631 78 60 ASN ND2 N 112.26 0 . 632 79 61 ILE H H 7.235 0 . 633 79 61 ILE HA H 4.032 0 . 634 79 61 ILE HB H 1.537 0 . 635 79 61 ILE HG12 H 1.304 0 . 636 79 61 ILE HG13 H 0.959 0 . 637 79 61 ILE HG2 H 0.663 0 . 638 79 61 ILE HD1 H 0.739 0 . 639 79 61 ILE C C 174.86 0 . 640 79 61 ILE CA C 60.386 0 . 641 79 61 ILE CB C 39.354 0 . 642 79 61 ILE CG1 C 27.146 0 . 643 79 61 ILE CG2 C 17.263 0 . 644 79 61 ILE CD1 C 13.367 0 . 645 79 61 ILE N N 118.216 0 . 646 80 62 ASP H H 8.397 0 . 647 80 62 ASP HA H 4.661 0 . 648 80 62 ASP HB2 H 2.815 0 . 649 80 62 ASP HB3 H 2.538 0 . 650 80 62 ASP C C 176.862 0 . 651 80 62 ASP CA C 52.63 0 . 652 80 62 ASP CB C 40.613 0 . 653 80 62 ASP N N 125.623 0 . 654 81 63 ILE H H 8.107 0 . 655 81 63 ILE HA H 4.086 0 . 656 81 63 ILE HB H 1.895 0 . 657 81 63 ILE HG12 H 1.221 0 . 658 81 63 ILE HG13 H 1.088 0 . 659 81 63 ILE HG2 H 0.719 0 . 660 81 63 ILE HD1 H 0.65 0 . 661 81 63 ILE C C 175.942 0 . 662 81 63 ILE CA C 61.676 0 . 663 81 63 ILE CB C 38.026 0 . 664 81 63 ILE CG1 C 26.673 0 . 665 81 63 ILE CG2 C 18.567 0 . 666 81 63 ILE CD1 C 14.218 0 . 667 81 63 ILE N N 120.855 0 . 668 82 64 SER H H 8.487 0 . 669 82 64 SER HA H 4.296 0 . 670 82 64 SER HB2 H 3.841 0 . 671 82 64 SER HB3 H 3.961 0 . 672 82 64 SER C C 174.374 0 . 673 82 64 SER CA C 59.63 0 . 674 82 64 SER CB C 63.682 0 . 675 82 64 SER N N 117.63 0 . 676 83 65 LYS H H 7.303 0 . 677 83 65 LYS HA H 4.642 0 . 678 83 65 LYS HB2 H 1.685 0 . 679 83 65 LYS HB3 H 1.788 0 . 680 83 65 LYS HG2 H 1.329 0 . 681 83 65 LYS HG3 H 1.414 0 . 682 83 65 LYS HD2 H 1.644 0 . 683 83 65 LYS HD3 H 1.644 0 . 684 83 65 LYS HE2 H 2.973 0 . 685 83 65 LYS HE3 H 2.973 0 . 686 83 65 LYS C C 174.067 0 . 687 83 65 LYS CA C 53.418 0 . 688 83 65 LYS CB C 32.686 0 . 689 83 65 LYS CG C 24.447 0 . 690 83 65 LYS CD C 29.037 0 . 691 83 65 LYS CE C 42.116 0 . 692 83 65 LYS N N 123.27 0 . 693 84 66 PRO HA H 4.364 0 . 694 84 66 PRO HB2 H 2.277 0 . 695 84 66 PRO HB3 H 1.875 0 . 696 84 66 PRO HG2 H 1.984 0 . 697 84 66 PRO HG3 H 2.057 0 . 698 84 66 PRO HD2 H 3.605 0 . 699 84 66 PRO HD3 H 3.881 0 . 700 84 66 PRO C C 177.882 0 . 701 84 66 PRO CA C 63.404 0 . 702 84 66 PRO CB C 31.851 0 . 703 84 66 PRO CG C 27.551 0 . 704 84 66 PRO CD C 50.585 0 . 705 85 67 GLY H H 8.734 0 . 706 85 67 GLY HA2 H 4.031 0 . 707 85 67 GLY HA3 H 3.766 0 . 708 85 67 GLY C C 174.369 0 . 709 85 67 GLY CA C 45.423 0 . 710 85 67 GLY N N 110.824 0 . 711 86 68 ALA H H 7.758 0 . 712 86 68 ALA HA H 4.196 0 . 713 86 68 ALA HB H 1.344 0 . 714 86 68 ALA C C 176.903 0 . 715 86 68 ALA CA C 52.738 0 . 716 86 68 ALA CB C 19.474 0 . 717 86 68 ALA N N 123.451 0 . 718 87 69 ASP H H 8.337 0 . 719 87 69 ASP HA H 4.673 0 . 720 87 69 ASP HB2 H 2.662 0 . 721 87 69 ASP HB3 H 2.501 0 . 722 87 69 ASP C C 175.099 0 . 723 87 69 ASP CA C 53.589 0 . 724 87 69 ASP CB C 41.569 0 . 725 87 69 ASP N N 121.067 0 . 726 88 70 VAL H H 8.54 0 . 727 88 70 VAL HA H 4.143 0 . 728 88 70 VAL HB H 2.183 0 . 729 88 70 VAL HG1 H 0.974 0 . 730 88 70 VAL HG2 H 0.947 0 . 731 88 70 VAL C C 174.514 0 . 732 88 70 VAL CA C 61.651 0 . 733 88 70 VAL CB C 32.922 0 . 734 88 70 VAL CG1 C 21.692 0 . 735 88 70 VAL CG2 C 21.587 0 . 736 88 70 VAL N N 122.712 0 . 737 89 71 LYS H H 8.462 0 . 738 89 71 LYS HA H 4.776 0 . 739 89 71 LYS HB2 H 1.544 0 . 740 89 71 LYS HB3 H 1.337 0 . 741 89 71 LYS HG2 H 1.325 0 . 742 89 71 LYS HG3 H 1.005 0 . 743 89 71 LYS HD2 H 1.555 0 . 744 89 71 LYS HD3 H 1.475 0 . 745 89 71 LYS HE2 H 2.902 0 . 746 89 71 LYS HE3 H 2.902 0 . 747 89 71 LYS C C 175.938 0 . 748 89 71 LYS CA C 54.478 0 . 749 89 71 LYS CB C 34.941 0 . 750 89 71 LYS CG C 25.222 0 . 751 89 71 LYS CD C 29.049 0 . 752 89 71 LYS CE C 42.076 0 . 753 89 71 LYS N N 125.461 0 . 754 90 72 CYS H H 8.317 0 . 755 90 72 CYS HA H 4.183 0 . 756 90 72 CYS HB2 H 3.474 0 . 757 90 72 CYS HB3 H 2.769 0 . 758 90 72 CYS C C 177.351 0 . 759 90 72 CYS CA C 60.039 0 . 760 90 72 CYS CB C 31.778 0 . 761 90 72 CYS N N 124.38 0 . 762 91 73 ASP H H 8.561 0 . 763 91 73 ASP HA H 4.424 0 . 764 91 73 ASP HB2 H 2.826 0 . 765 91 73 ASP HB3 H 2.733 0 . 766 91 73 ASP C C 174.681 0 . 767 91 73 ASP CA C 56.06 0 . 768 91 73 ASP CB C 40.807 0 . 769 91 73 ASP N N 128.191 0 . 770 92 74 ILE H H 9.424 0 . 771 92 74 ILE HA H 3.879 0 . 772 92 74 ILE HB H 1.719 0 . 773 92 74 ILE HG12 H 1.413 0 . 774 92 74 ILE HG13 H 0.965 0 . 775 92 74 ILE HG2 H 0.757 0 . 776 92 74 ILE HD1 H 0.707 0 . 777 92 74 ILE C C 176.68 0 . 778 92 74 ILE CA C 63.083 0 . 779 92 74 ILE CB C 38.183 0 . 780 92 74 ILE CG1 C 27.174 0 . 781 92 74 ILE CG2 C 18.38 0 . 782 92 74 ILE CD1 C 12.015 0 . 783 92 74 ILE N N 122.766 0 . 784 93 75 CYS H H 8.272 0 . 785 93 75 CYS HA H 4.622 0 . 786 93 75 CYS HB2 H 3.125 0 . 787 93 75 CYS HB3 H 3.25 0 . 788 93 75 CYS C C 176.641 0 . 789 93 75 CYS CA C 58.994 0 . 790 93 75 CYS CB C 30.841 0 . 791 93 75 CYS N N 117.96 0 . 792 94 76 HIS H H 7.147 0 . 793 94 76 HIS HA H 4.642 0 . 794 94 76 HIS HB2 H 3.305 0 . 795 94 76 HIS HB3 H 3.549 0 . 796 94 76 HIS CA C 56.845 0 . 797 94 76 HIS CB C 26.048 0 . 798 94 76 HIS N N 114.083 0 . 799 95 77 TYR H H 8.587 0 . 800 95 77 TYR HA H 4.848 0 . 801 95 77 TYR HB2 H 3.346 0 . 802 95 77 TYR HB3 H 3.059 0 . 803 95 77 TYR HD1 H 7.271 0 . 804 95 77 TYR HD2 H 7.271 0 . 805 95 77 TYR HE1 H 6.875 0 . 806 95 77 TYR HE2 H 6.875 0 . 807 95 77 TYR C C 173.495 0 . 808 95 77 TYR CA C 57.345 0 . 809 95 77 TYR CB C 39.716 0 . 810 95 77 TYR CD1 C 133.865 0 . 811 95 77 TYR CD2 C 133.865 0 . 812 95 77 TYR CE1 C 118.264 0 . 813 95 77 TYR CE2 C 118.264 0 . 814 95 77 TYR N N 122.437 0 . 815 96 78 PRO HA H 4.568 0 . 816 96 78 PRO HB2 H 2.214 0 . 817 96 78 PRO HB3 H 1.746 0 . 818 96 78 PRO HG2 H 1.819 0 . 819 96 78 PRO HG3 H 2.015 0 . 820 96 78 PRO HD2 H 3.275 0 . 821 96 78 PRO HD3 H 3.737 0 . 822 96 78 PRO C C 175.398 0 . 823 96 78 PRO CA C 62.599 0 . 824 96 78 PRO CB C 31.939 0 . 825 96 78 PRO CG C 27.944 0 . 826 96 78 PRO CD C 50.974 0 . 827 97 79 ILE H H 8.293 0 . 828 97 79 ILE HA H 4.004 0 . 829 97 79 ILE HB H 1.638 0 . 830 97 79 ILE HG12 H 1.601 0 . 831 97 79 ILE HG13 H 1.055 0 . 832 97 79 ILE HG2 H 0.471 0 . 833 97 79 ILE HD1 H 0.636 0 . 834 97 79 ILE C C 175.667 0 . 835 97 79 ILE CA C 60.285 0 . 836 97 79 ILE CB C 38.237 0 . 837 97 79 ILE CG1 C 28.58 0 . 838 97 79 ILE CG2 C 17.979 0 . 839 97 79 ILE CD1 C 12.594 0 . 840 97 79 ILE N N 123.907 0 . 841 98 80 GLN H H 8.797 0 . 842 98 80 GLN HA H 4.474 0 . 843 98 80 GLN HB2 H 1.931 0 . 844 98 80 GLN HB3 H 1.998 0 . 845 98 80 GLN HG2 H 2.295 0 . 846 98 80 GLN HG3 H 2.295 0 . 847 98 80 GLN HE21 H 7.478 0 . 848 98 80 GLN HE22 H 6.892 0 . 849 98 80 GLN C C 174.202 0 . 850 98 80 GLN CA C 54.365 0 . 851 98 80 GLN CB C 30.049 0 . 852 98 80 GLN CG C 33.8 0 . 853 98 80 GLN N N 127.11 0 . 854 98 80 GLN NE2 N 112.908 0 . 855 99 81 PHE H H 8.324 0 . 856 99 81 PHE HA H 4.537 0 . 857 99 81 PHE HB2 H 2.987 0 . 858 99 81 PHE HB3 H 2.811 0 . 859 99 81 PHE HD1 H 7.188 0 . 860 99 81 PHE HD2 H 7.188 0 . 861 99 81 PHE HE1 H 7.142 0 . 862 99 81 PHE HE2 H 7.142 0 . 863 99 81 PHE HZ H 7.045 0 . 864 99 81 PHE C C 175.135 0 . 865 99 81 PHE CA C 57.737 0 . 866 99 81 PHE CB C 40.166 0 . 867 99 81 PHE CD1 C 132.242 0 . 868 99 81 PHE CD2 C 132.242 0 . 869 99 81 PHE CE1 C 130.872 0 . 870 99 81 PHE CE2 C 130.872 0 . 871 99 81 PHE CZ C 128.905 0 . 872 99 81 PHE N N 121.948 0 . 873 100 82 LYS H H 8.327 0 . 874 100 82 LYS HA H 4.317 0 . 875 100 82 LYS HB2 H 1.595 0 . 876 100 82 LYS HB3 H 1.761 0 . 877 100 82 LYS HG2 H 1.275 0 . 878 100 82 LYS HG3 H 1.275 0 . 879 100 82 LYS HD2 H 1.574 0 . 880 100 82 LYS HD3 H 1.574 0 . 881 100 82 LYS HE2 H 2.901 0 . 882 100 82 LYS HE3 H 2.901 0 . 883 100 82 LYS C C 175.645 0 . 884 100 82 LYS CA C 56.193 0 . 885 100 82 LYS CB C 33.126 0 . 886 100 82 LYS CG C 24.487 0 . 887 100 82 LYS CD C 29.057 0 . 888 100 82 LYS CE C 42.051 0 . 889 100 82 LYS N N 122.365 0 . 890 101 83 THR H H 7.836 0 . 891 101 83 THR HA H 4.129 0 . 892 101 83 THR HB H 4.215 0 . 893 101 83 THR HG2 H 1.123 0 . 894 101 83 THR C C 179.219 0 . 895 101 83 THR CA C 63.058 0 . 896 101 83 THR CB C 70.574 0 . 897 101 83 THR CG2 C 22.093 0 . 898 101 83 THR N N 121.021 0 . stop_ save_