data_30207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the zinc fingers 1 and 2 of MBNL1 ; _BMRB_accession_number 30207 _BMRB_flat_file_name bmr30207.str _Entry_type original _Submission_date 2016-12-08 _Accession_date 2016-12-08 _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 Phukan P. D. . 2 Park S. . . 3 Martinez-Yamout M. M. . 4 Zeeb M. . . 5 Dyson H. J. . 6 Wright P. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 262 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-30 update BMRB 'update entry citation' 2017-07-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30208 'Solution structure of the zinc fingers 3 and 4 of MBNL1' 30210 'Solution structure of the zinc fingers 1 and 2 of MBNL1 in complex with human cardiac troponin T pre-mRNA' stop_ _Original_release_date 2017-02-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for interaction of the tandem zinc finger domains of human muscleblind with cognate RNA from human cardiac troponin T ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28718627 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Park Sangho . . 2 Phukan 'Priti Deka' D. . 3 Zeeb Markus . . 4 Martinez-Yamout Maria A. . 5 Dyson 'Helen Jane' J. . 6 Wright Peter E. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 32 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4154 _Page_last 4168 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Muscleblind-like protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION, 1' $entity_ZN 'ZINC ION, 2' $entity_ZN 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 'Muscleblind-like protein 1' _Molecular_mass 10577.180 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MAVSVTPIRDTKWLTLEVCR EFQRGTCSRPDTECKFAHPS KSCQVENGRVIACFDSLKGR CSRENCKYLHPPPHLKTQLE INGRNNLIQQKN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 VAL 4 4 SER 5 5 VAL 6 6 THR 7 7 PRO 8 8 ILE 9 9 ARG 10 10 ASP 11 11 THR 12 12 LYS 13 13 TRP 14 14 LEU 15 15 THR 16 16 LEU 17 17 GLU 18 18 VAL 19 19 CYS 20 20 ARG 21 21 GLU 22 22 PHE 23 23 GLN 24 24 ARG 25 25 GLY 26 26 THR 27 27 CYS 28 28 SER 29 29 ARG 30 30 PRO 31 31 ASP 32 32 THR 33 33 GLU 34 34 CYS 35 35 LYS 36 36 PHE 37 37 ALA 38 38 HIS 39 39 PRO 40 40 SER 41 41 LYS 42 42 SER 43 43 CYS 44 44 GLN 45 45 VAL 46 46 GLU 47 47 ASN 48 48 GLY 49 49 ARG 50 50 VAL 51 51 ILE 52 52 ALA 53 53 CYS 54 54 PHE 55 55 ASP 56 56 SER 57 57 LEU 58 58 LYS 59 59 GLY 60 60 ARG 61 61 CYS 62 62 SER 63 63 ARG 64 64 GLU 65 65 ASN 66 66 CYS 67 67 LYS 68 68 TYR 69 69 LEU 70 70 HIS 71 71 PRO 72 72 PRO 73 73 PRO 74 74 HIS 75 75 LEU 76 76 LYS 77 77 THR 78 78 GLN 79 79 LEU 80 80 GLU 81 81 ILE 82 82 ASN 83 83 GLY 84 84 ARG 85 85 ASN 86 86 ASN 87 87 LEU 88 88 ILE 89 89 GLN 90 90 GLN 91 91 LYS 92 92 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type 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_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'MBNL1, EXP, KIAA0428, MBNL' 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.4 mM [U-98% 13C; U-98% 15N] Zinc fingers 1 and 2 of MBNL1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_HACAHB-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB-COSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_(H)C(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label $sample_1 save_ save_H(C)(CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)(CO)NH-TOCSY _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 4.7 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 4.7 external direct . . . 1 DSS N 15 'methyl protons' ppm 4.7 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNHA' '3D HNHB' HACAHB-COSY HCCH-TOCSY (H)C(CO)NH-TOCSY H(C)(CO)NH-TOCSY (HB)CB(CGCDCE)HE (HB)CB(CGCD)HD '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 2 2 ALA HA H 4.021 0.01 . 2 2 2 ALA CA C 51.805 0.01 . 3 4 4 SER H H 8.430 0.01 . 4 4 4 SER HA H 4.464 0.01 . 5 4 4 SER HB2 H 3.758 0.01 . 6 4 4 SER CA C 58.000 0.01 . 7 4 4 SER CB C 63.875 0.01 . 8 4 4 SER N N 119.852 0.01 . 9 5 5 VAL H H 8.241 0.01 . 10 5 5 VAL HA H 4.160 0.01 . 11 5 5 VAL HB H 2.014 0.01 . 12 5 5 VAL HG1 H 0.855 0.01 . 13 5 5 VAL CA C 62.019 0.01 . 14 5 5 VAL CB C 33.007 0.01 . 15 5 5 VAL CG1 C 20.427 0.01 . 16 5 5 VAL N N 121.933 0.01 . 17 6 6 THR H H 8.237 0.01 . 18 6 6 THR HA H 4.510 0.01 . 19 6 6 THR HB H 4.023 0.01 . 20 6 6 THR HG2 H 1.159 0.01 . 21 6 6 THR CA C 59.838 0.01 . 22 6 6 THR CB C 69.771 0.01 . 23 6 6 THR CG2 C 21.546 0.01 . 24 6 6 THR N N 120.823 0.01 . 25 7 7 PRO HA H 4.345 0.01 . 26 7 7 PRO HB2 H 2.180 0.01 . 27 7 7 PRO HB3 H 1.769 0.01 . 28 7 7 PRO HG2 H 1.905 0.01 . 29 7 7 PRO HD2 H 3.624 0.01 . 30 7 7 PRO HD3 H 3.793 0.01 . 31 7 7 PRO CA C 63.153 0.01 . 32 7 7 PRO CB C 32.295 0.01 . 33 7 7 PRO CG C 27.514 0.01 . 34 7 7 PRO CD C 51.248 0.01 . 35 8 8 ILE H H 8.075 0.01 . 36 8 8 ILE HA H 4.004 0.01 . 37 8 8 ILE HB H 1.717 0.01 . 38 8 8 ILE HG12 H 1.381 0.01 . 39 8 8 ILE HG13 H 1.104 0.01 . 40 8 8 ILE HG2 H 0.762 0.01 . 41 8 8 ILE HD1 H 0.798 0.01 . 42 8 8 ILE CA C 61.262 0.01 . 43 8 8 ILE CB C 38.704 0.01 . 44 8 8 ILE CG1 C 27.512 0.01 . 45 8 8 ILE CG2 C 12.951 0.01 . 46 8 8 ILE CD1 C 17.665 0.01 . 47 8 8 ILE N N 120.975 0.01 . 48 9 9 ARG H H 8.256 0.01 . 49 9 9 ARG HA H 4.242 0.01 . 50 9 9 ARG HB2 H 1.589 0.01 . 51 9 9 ARG HB3 H 1.681 0.01 . 52 9 9 ARG HG2 H 1.444 0.01 . 53 9 9 ARG HD2 H 2.956 0.01 . 54 9 9 ARG CA C 55.836 0.01 . 55 9 9 ARG CB C 30.998 0.01 . 56 9 9 ARG CG C 27.171 0.01 . 57 9 9 ARG CD C 43.244 0.01 . 58 9 9 ARG N N 124.520 0.01 . 59 10 10 ASP H H 8.174 0.01 . 60 10 10 ASP HA H 4.633 0.01 . 61 10 10 ASP CA C 54.315 0.01 . 62 10 10 ASP N N 121.848 0.01 . 63 11 11 THR H H 8.118 0.01 . 64 11 11 THR HA H 4.061 0.01 . 65 11 11 THR HB H 4.221 0.01 . 66 11 11 THR HG2 H 1.022 0.01 . 67 11 11 THR CA C 62.080 0.01 . 68 11 11 THR CB C 69.269 0.01 . 69 11 11 THR CG2 C 21.759 0.01 . 70 11 11 THR N N 112.422 0.01 . 71 12 12 LYS H H 8.435 0.01 . 72 12 12 LYS HA H 3.961 0.01 . 73 12 12 LYS HB2 H 1.862 0.01 . 74 12 12 LYS HB3 H 1.735 0.01 . 75 12 12 LYS HG2 H 1.361 0.01 . 76 12 12 LYS HD2 H 1.273 0.01 . 77 12 12 LYS HE2 H 2.880 0.01 . 78 12 12 LYS CA C 59.678 0.01 . 79 12 12 LYS CB C 31.840 0.01 . 80 12 12 LYS CG C 24.877 0.01 . 81 12 12 LYS CE C 41.833 0.01 . 82 12 12 LYS N N 124.491 0.01 . 83 13 13 TRP H H 7.885 0.01 . 84 13 13 TRP HA H 4.533 0.01 . 85 13 13 TRP HB2 H 3.309 0.01 . 86 13 13 TRP HB3 H 3.147 0.01 . 87 13 13 TRP HD1 H 7.308 0.01 . 88 13 13 TRP HE1 H 10.097 0.01 . 89 13 13 TRP CA C 57.762 0.01 . 90 13 13 TRP CB C 28.224 0.01 . 91 13 13 TRP CD1 C 114.103 0.01 . 92 13 13 TRP N N 117.744 0.01 . 93 13 13 TRP NE1 N 129.686 0.01 . 94 14 14 LEU H H 7.086 0.01 . 95 14 14 LEU HA H 4.018 0.01 . 96 14 14 LEU HB2 H 1.236 0.01 . 97 14 14 LEU HB3 H 1.562 0.01 . 98 14 14 LEU HG H 0.754 0.01 . 99 14 14 LEU HD1 H 0.514 0.01 . 100 14 14 LEU HD2 H 0.189 0.01 . 101 14 14 LEU CA C 54.282 0.01 . 102 14 14 LEU CB C 43.240 0.01 . 103 14 14 LEU CG C 25.954 0.01 . 104 14 14 LEU CD1 C 25.876 0.01 . 105 14 14 LEU CD2 C 23.431 0.01 . 106 14 14 LEU N N 119.508 0.01 . 107 15 15 THR H H 7.526 0.01 . 108 15 15 THR HA H 4.798 0.01 . 109 15 15 THR HB H 4.056 0.01 . 110 15 15 THR HG2 H 1.097 0.01 . 111 15 15 THR CA C 62.810 0.01 . 112 15 15 THR CB C 40.390 0.01 . 113 15 15 THR CG2 C 21.777 0.01 . 114 15 15 THR N N 113.163 0.01 . 115 16 16 LEU H H 9.020 0.01 . 116 16 16 LEU HA H 4.741 0.01 . 117 16 16 LEU HB2 H 1.464 0.01 . 118 16 16 LEU HB3 H 1.325 0.01 . 119 16 16 LEU HD1 H 0.664 0.01 . 120 16 16 LEU HD2 H 0.853 0.01 . 121 16 16 LEU CA C 53.439 0.01 . 122 16 16 LEU CB C 46.817 0.01 . 123 16 16 LEU CD1 C 27.541 0.01 . 124 16 16 LEU CD2 C 24.309 0.01 . 125 16 16 LEU N N 124.751 0.01 . 126 17 17 GLU H H 8.905 0.01 . 127 17 17 GLU HA H 4.392 0.01 . 128 17 17 GLU HB2 H 2.067 0.01 . 129 17 17 GLU HG2 H 2.176 0.01 . 130 17 17 GLU HG3 H 2.321 0.01 . 131 17 17 GLU CA C 56.886 0.01 . 132 17 17 GLU CB C 31.050 0.01 . 133 17 17 GLU CG C 36.451 0.01 . 134 17 17 GLU N N 121.040 0.01 . 135 18 18 VAL H H 8.294 0.01 . 136 18 18 VAL HA H 3.922 0.01 . 137 18 18 VAL HB H 1.654 0.01 . 138 18 18 VAL HG1 H 0.765 0.01 . 139 18 18 VAL CA C 62.414 0.01 . 140 18 18 VAL CB C 32.534 0.01 . 141 18 18 VAL CG1 C 23.733 0.01 . 142 18 18 VAL N N 122.875 0.01 . 143 19 19 CYS H H 9.145 0.01 . 144 19 19 CYS HA H 3.826 0.01 . 145 19 19 CYS HB2 H 3.139 0.01 . 146 19 19 CYS HB3 H 3.236 0.01 . 147 19 19 CYS CB C 31.017 0.01 . 148 19 19 CYS N N 129.116 0.01 . 149 20 20 ARG H H 8.744 0.01 . 150 20 20 ARG HA H 4.003 0.01 . 151 20 20 ARG HB2 H 1.748 0.01 . 152 20 20 ARG HD2 H 3.106 0.01 . 153 20 20 ARG CA C 59.205 0.01 . 154 20 20 ARG CB C 29.955 0.01 . 155 20 20 ARG CD C 43.143 0.01 . 156 20 20 ARG N N 132.392 0.01 . 157 21 21 GLU H H 7.932 0.01 . 158 21 21 GLU HA H 3.888 0.01 . 159 21 21 GLU HB2 H 1.876 0.01 . 160 21 21 GLU HG2 H 2.212 0.01 . 161 21 21 GLU HG3 H 2.275 0.01 . 162 21 21 GLU CA C 59.791 0.01 . 163 21 21 GLU CB C 28.766 0.01 . 164 21 21 GLU CG C 37.639 0.01 . 165 21 21 GLU N N 118.987 0.01 . 166 22 22 PHE H H 9.754 0.01 . 167 22 22 PHE HB2 H 2.865 0.01 . 168 22 22 PHE HB3 H 3.109 0.01 . 169 22 22 PHE HD1 H 6.707 0.01 . 170 22 22 PHE HE1 H 7.326 0.01 . 171 22 22 PHE CB C 38.913 0.01 . 172 22 22 PHE CG C 130.978 0.01 . 173 22 22 PHE CD1 C 127.024 0.01 . 174 22 22 PHE N N 128.171 0.01 . 175 23 23 GLN H H 7.781 0.01 . 176 23 23 GLN HA H 3.875 0.01 . 177 23 23 GLN HB2 H 2.173 0.01 . 178 23 23 GLN HB3 H 2.020 0.01 . 179 23 23 GLN HG2 H 2.567 0.01 . 180 23 23 GLN HG3 H 2.256 0.01 . 181 23 23 GLN CA C 58.841 0.01 . 182 23 23 GLN CB C 29.804 0.01 . 183 23 23 GLN CG C 35.201 0.01 . 184 23 23 GLN N N 116.884 0.01 . 185 24 24 ARG H H 7.252 0.01 . 186 24 24 ARG HA H 4.317 0.01 . 187 24 24 ARG HB2 H 1.907 0.01 . 188 24 24 ARG HB3 H 1.859 0.01 . 189 24 24 ARG HG2 H 1.707 0.01 . 190 24 24 ARG HD2 H 3.080 0.01 . 191 24 24 ARG CA C 55.822 0.01 . 192 24 24 ARG CB C 31.063 0.01 . 193 24 24 ARG CG C 27.445 0.01 . 194 24 24 ARG CD C 43.562 0.01 . 195 24 24 ARG N N 115.316 0.01 . 196 25 25 GLY H H 7.684 0.01 . 197 25 25 GLY HA2 H 3.983 0.01 . 198 25 25 GLY HA3 H 3.667 0.01 . 199 25 25 GLY CA C 45.755 0.01 . 200 25 25 GLY N N 108.221 0.01 . 201 26 26 THR H H 8.140 0.01 . 202 26 26 THR HA H 4.373 0.01 . 203 26 26 THR HB H 4.433 0.01 . 204 26 26 THR HG2 H 0.885 0.01 . 205 26 26 THR CA C 60.816 0.01 . 206 26 26 THR CG2 C 21.236 0.01 . 207 26 26 THR N N 109.062 0.01 . 208 27 27 CYS H H 7.679 0.01 . 209 27 27 CYS HA H 4.373 0.01 . 210 27 27 CYS HB2 H 2.679 0.01 . 211 27 27 CYS HB3 H 2.924 0.01 . 212 27 27 CYS CA C 60.816 0.01 . 213 27 27 CYS CB C 29.446 0.01 . 214 27 27 CYS N N 124.762 0.01 . 215 28 28 SER H H 8.893 0.01 . 216 28 28 SER HA H 4.484 0.01 . 217 28 28 SER HB2 H 4.032 0.01 . 218 28 28 SER HB3 H 3.850 0.01 . 219 28 28 SER CA C 58.639 0.01 . 220 28 28 SER CB C 63.751 0.01 . 221 28 28 SER N N 125.293 0.01 . 222 29 29 ARG H H 8.754 0.01 . 223 29 29 ARG HA H 4.712 0.01 . 224 29 29 ARG HB2 H 1.859 0.01 . 225 29 29 ARG HB3 H 1.589 0.01 . 226 29 29 ARG HD2 H 3.218 0.01 . 227 29 29 ARG HD3 H 3.138 0.01 . 228 29 29 ARG CA C 54.125 0.01 . 229 29 29 ARG CB C 31.074 0.01 . 230 29 29 ARG CD C 43.840 0.01 . 231 29 29 ARG N N 124.835 0.01 . 232 30 30 PRO HA H 4.649 0.01 . 233 30 30 PRO HB2 H 2.402 0.01 . 234 30 30 PRO HB3 H 1.830 0.01 . 235 30 30 PRO HG2 H 1.997 0.01 . 236 30 30 PRO HG3 H 1.844 0.01 . 237 30 30 PRO HD2 H 3.538 0.01 . 238 30 30 PRO HD3 H 3.836 0.01 . 239 30 30 PRO CA C 62.171 0.01 . 240 30 30 PRO CB C 32.698 0.01 . 241 30 30 PRO CG C 27.728 0.01 . 242 30 30 PRO CD C 50.502 0.01 . 243 31 31 ASP H H 9.042 0.01 . 244 31 31 ASP HA H 3.654 0.01 . 245 31 31 ASP CA C 56.724 0.01 . 246 31 31 ASP N N 122.828 0.01 . 247 32 32 THR H H 7.186 0.01 . 248 32 32 THR HA H 3.840 0.01 . 249 32 32 THR HB H 4.353 0.01 . 250 32 32 THR HG2 H 1.292 0.01 . 251 32 32 THR CA C 62.702 0.01 . 252 32 32 THR CB C 68.773 0.01 . 253 32 32 THR CG2 C 23.013 0.01 . 254 32 32 THR N N 103.778 0.01 . 255 33 33 GLU H H 7.571 0.01 . 256 33 33 GLU HA H 3.989 0.01 . 257 33 33 GLU HB2 H 1.535 0.01 . 258 33 33 GLU HB3 H 2.014 0.01 . 259 33 33 GLU HG2 H 1.989 0.01 . 260 33 33 GLU HG3 H 2.065 0.01 . 261 33 33 GLU CA C 55.659 0.01 . 262 33 33 GLU CB C 33.338 0.01 . 263 33 33 GLU CG C 36.211 0.01 . 264 33 33 GLU N N 117.035 0.01 . 265 34 34 CYS H H 7.293 0.01 . 266 34 34 CYS HA H 3.930 0.01 . 267 34 34 CYS HB2 H 2.259 0.01 . 268 34 34 CYS CA C 61.859 0.01 . 269 34 34 CYS CB C 28.650 0.01 . 270 34 34 CYS N N 122.117 0.01 . 271 35 35 LYS H H 8.022 0.01 . 272 35 35 LYS HA H 3.837 0.01 . 273 35 35 LYS HB2 H 1.378 0.01 . 274 35 35 LYS HB3 H 1.092 0.01 . 275 35 35 LYS HG2 H 1.015 0.01 . 276 35 35 LYS HD2 H 1.453 0.01 . 277 35 35 LYS HE2 H 2.803 0.01 . 278 35 35 LYS CA C 57.731 0.01 . 279 35 35 LYS CB C 32.512 0.01 . 280 35 35 LYS CG C 24.877 0.01 . 281 35 35 LYS CD C 28.972 0.01 . 282 35 35 LYS CE C 41.988 0.01 . 283 35 35 LYS N N 125.265 0.01 . 284 36 36 PHE H H 8.273 0.01 . 285 36 36 PHE HA H 4.809 0.01 . 286 36 36 PHE HB2 H 2.803 0.01 . 287 36 36 PHE HB3 H 3.276 0.01 . 288 36 36 PHE HD1 H 7.300 0.01 . 289 36 36 PHE CA C 55.634 0.01 . 290 36 36 PHE CB C 41.988 0.01 . 291 36 36 PHE CD1 C 130.177 0.01 . 292 36 36 PHE N N 118.099 0.01 . 293 37 37 ALA H H 8.382 0.01 . 294 37 37 ALA HA H 3.961 0.01 . 295 37 37 ALA HB H 1.062 0.01 . 296 37 37 ALA CA C 52.482 0.01 . 297 37 37 ALA CB C 21.259 0.01 . 298 37 37 ALA N N 116.908 0.01 . 299 38 38 HIS H H 9.664 0.01 . 300 38 38 HIS HA H 4.183 0.01 . 301 38 38 HIS HB2 H 2.679 0.01 . 302 38 38 HIS HB3 H 1.762 0.01 . 303 38 38 HIS HD2 H 6.494 0.01 . 304 38 38 HIS HE1 H 8.373 0.01 . 305 38 38 HIS CA C 51.507 0.01 . 306 38 38 HIS CB C 29.446 0.01 . 307 38 38 HIS CD2 C 124.405 0.01 . 308 38 38 HIS CE1 C 139.639 0.01 . 309 38 38 HIS N N 122.730 0.01 . 310 39 39 PRO HA H 4.115 0.01 . 311 39 39 PRO HB2 H 2.094 0.01 . 312 39 39 PRO HB3 H 1.979 0.01 . 313 39 39 PRO HG2 H 2.097 0.01 . 314 39 39 PRO HG3 H 1.542 0.01 . 315 39 39 PRO HD2 H 3.624 0.01 . 316 39 39 PRO HD3 H 3.387 0.01 . 317 39 39 PRO CA C 62.931 0.01 . 318 39 39 PRO CB C 32.652 0.01 . 319 39 39 PRO CG C 28.004 0.01 . 320 39 39 PRO CD C 51.248 0.01 . 321 40 40 SER H H 7.490 0.01 . 322 40 40 SER HA H 4.563 0.01 . 323 40 40 SER HB2 H 4.231 0.01 . 324 40 40 SER HB3 H 4.002 0.01 . 325 40 40 SER CA C 57.657 0.01 . 326 40 40 SER CB C 64.290 0.01 . 327 40 40 SER N N 116.062 0.01 . 328 41 41 LYS H H 8.775 0.01 . 329 41 41 LYS HA H 4.089 0.01 . 330 41 41 LYS HB2 H 1.831 0.01 . 331 41 41 LYS HB3 H 1.478 0.01 . 332 41 41 LYS HD2 H 1.605 0.01 . 333 41 41 LYS HE2 H 2.925 0.01 . 334 41 41 LYS CA C 58.776 0.01 . 335 41 41 LYS CB C 32.335 0.01 . 336 41 41 LYS CG C 24.932 0.01 . 337 41 41 LYS CD C 29.037 0.01 . 338 41 41 LYS CE C 42.002 0.01 . 339 41 41 LYS N N 120.471 0.01 . 340 42 42 SER H H 7.775 0.01 . 341 42 42 SER HA H 4.164 0.01 . 342 42 42 SER HB2 H 3.567 0.01 . 343 42 42 SER HB3 H 3.638 0.01 . 344 42 42 SER CA C 59.093 0.01 . 345 42 42 SER CB C 63.652 0.01 . 346 42 42 SER N N 110.663 0.01 . 347 43 43 CYS H H 7.267 0.01 . 348 43 43 CYS HA H 4.081 0.01 . 349 43 43 CYS HB2 H 2.708 0.01 . 350 43 43 CYS HB3 H 2.441 0.01 . 351 43 43 CYS CA C 59.918 0.01 . 352 43 43 CYS CB C 28.322 0.01 . 353 43 43 CYS N N 119.728 0.01 . 354 44 44 GLN H H 8.611 0.01 . 355 44 44 GLN HA H 4.317 0.01 . 356 44 44 GLN HB2 H 2.020 0.01 . 357 44 44 GLN HB3 H 1.905 0.01 . 358 44 44 GLN HG2 H 2.196 0.01 . 359 44 44 GLN CA C 55.822 0.01 . 360 44 44 GLN CB C 29.636 0.01 . 361 44 44 GLN CG C 33.942 0.01 . 362 44 44 GLN N N 124.826 0.01 . 363 45 45 VAL H H 8.574 0.01 . 364 45 45 VAL HA H 4.477 0.01 . 365 45 45 VAL HB H 1.880 0.01 . 366 45 45 VAL HG1 H 0.740 0.01 . 367 45 45 VAL HG2 H 0.743 0.01 . 368 45 45 VAL CA C 61.465 0.01 . 369 45 45 VAL CB C 33.467 0.01 . 370 45 45 VAL CG1 C 21.388 0.01 . 371 45 45 VAL CG2 C 22.352 0.01 . 372 45 45 VAL N N 128.180 0.01 . 373 46 46 GLU H H 8.562 0.01 . 374 46 46 GLU HA H 4.596 0.01 . 375 46 46 GLU HB2 H 1.894 0.01 . 376 46 46 GLU HB3 H 1.830 0.01 . 377 46 46 GLU HG2 H 2.065 0.01 . 378 46 46 GLU CA C 55.240 0.01 . 379 46 46 GLU CB C 32.724 0.01 . 380 46 46 GLU CG C 36.279 0.01 . 381 46 46 GLU N N 126.151 0.01 . 382 47 47 ASN HA H 4.303 0.01 . 383 47 47 ASN HB2 H 2.988 0.01 . 384 47 47 ASN HB3 H 2.653 0.01 . 385 47 47 ASN CA C 54.182 0.01 . 386 47 47 ASN CB C 37.694 0.01 . 387 48 48 GLY H H 8.562 0.01 . 388 48 48 GLY HA2 H 3.999 0.01 . 389 48 48 GLY HA3 H 3.434 0.01 . 390 48 48 GLY CA C 46.278 0.01 . 391 48 48 GLY N N 101.973 0.01 . 392 49 49 ARG H H 7.801 0.01 . 393 49 49 ARG HA H 5.259 0.01 . 394 49 49 ARG HB2 H 1.660 0.01 . 395 49 49 ARG HB3 H 1.755 0.01 . 396 49 49 ARG HG2 H 1.435 0.01 . 397 49 49 ARG HG3 H 1.647 0.01 . 398 49 49 ARG HD2 H 3.012 0.01 . 399 49 49 ARG HD3 H 3.080 0.01 . 400 49 49 ARG CA C 54.830 0.01 . 401 49 49 ARG CB C 34.376 0.01 . 402 49 49 ARG CG C 27.940 0.01 . 403 49 49 ARG CD C 43.487 0.01 . 404 49 49 ARG N N 118.974 0.01 . 405 50 50 VAL H H 8.959 0.01 . 406 50 50 VAL HA H 4.800 0.01 . 407 50 50 VAL HB H 1.820 0.01 . 408 50 50 VAL HG1 H 0.908 0.01 . 409 50 50 VAL HG2 H 0.740 0.01 . 410 50 50 VAL CA C 58.439 0.01 . 411 50 50 VAL CB C 36.052 0.01 . 412 50 50 VAL CG1 C 21.780 0.01 . 413 50 50 VAL CG2 C 21.388 0.01 . 414 50 50 VAL N N 116.856 0.01 . 415 51 51 ILE H H 8.407 0.01 . 416 51 51 ILE HA H 4.294 0.01 . 417 51 51 ILE HB H 1.829 0.01 . 418 51 51 ILE HG12 H 1.591 0.01 . 419 51 51 ILE HG13 H 0.957 0.01 . 420 51 51 ILE HG2 H 0.763 0.01 . 421 51 51 ILE HD1 H 0.745 0.01 . 422 51 51 ILE CA C 60.656 0.01 . 423 51 51 ILE CB C 39.342 0.01 . 424 51 51 ILE CG1 C 28.534 0.01 . 425 51 51 ILE CG2 C 13.539 0.01 . 426 51 51 ILE CD1 C 17.968 0.01 . 427 51 51 ILE N N 125.611 0.01 . 428 52 52 ALA H H 8.888 0.01 . 429 52 52 ALA HA H 4.591 0.01 . 430 52 52 ALA HB H 1.133 0.01 . 431 52 52 ALA CA C 51.635 0.01 . 432 52 52 ALA CB C 20.234 0.01 . 433 52 52 ALA N N 127.863 0.01 . 434 53 53 CYS H H 8.813 0.01 . 435 53 53 CYS HA H 3.741 0.01 . 436 53 53 CYS HB2 H 2.721 0.01 . 437 53 53 CYS HB3 H 2.938 0.01 . 438 53 53 CYS CA C 59.395 0.01 . 439 53 53 CYS CB C 29.893 0.01 . 440 53 53 CYS N N 121.642 0.01 . 441 54 54 PHE H H 8.681 0.01 . 442 54 54 PHE HA H 3.835 0.01 . 443 54 54 PHE HB2 H 2.971 0.01 . 444 54 54 PHE HB3 H 2.869 0.01 . 445 54 54 PHE HD1 H 7.154 0.01 . 446 54 54 PHE HE1 H 7.367 0.01 . 447 54 54 PHE CA C 61.756 0.01 . 448 54 54 PHE CB C 39.474 0.01 . 449 54 54 PHE CG C 131.743 0.01 . 450 54 54 PHE CD1 C 131.640 0.01 . 451 54 54 PHE N N 133.880 0.01 . 452 55 55 ASP H H 8.252 0.01 . 453 55 55 ASP HA H 4.134 0.01 . 454 55 55 ASP HB2 H 2.349 0.01 . 455 55 55 ASP HB3 H 2.427 0.01 . 456 55 55 ASP CA C 57.808 0.01 . 457 55 55 ASP CB C 40.279 0.01 . 458 55 55 ASP N N 118.191 0.01 . 459 56 56 SER H H 8.633 0.01 . 460 56 56 SER HA H 4.004 0.01 . 461 56 56 SER HB2 H 3.321 0.01 . 462 56 56 SER HB3 H 3.424 0.01 . 463 56 56 SER CA C 61.262 0.01 . 464 56 56 SER CB C 62.420 0.01 . 465 56 56 SER N N 119.211 0.01 . 466 57 57 LEU H H 7.566 0.01 . 467 57 57 LEU HA H 3.854 0.01 . 468 57 57 LEU HB2 H 1.721 0.01 . 469 57 57 LEU HB3 H 1.428 0.01 . 470 57 57 LEU HG H 1.792 0.01 . 471 57 57 LEU HD1 H 0.690 0.01 . 472 57 57 LEU HD2 H 0.690 0.01 . 473 57 57 LEU CA C 57.618 0.01 . 474 57 57 LEU CG C 26.956 0.01 . 475 57 57 LEU CD1 C 23.442 0.01 . 476 57 57 LEU CD2 C 23.442 0.01 . 477 57 57 LEU N N 121.890 0.01 . 478 58 58 LYS H H 7.167 0.01 . 479 58 58 LYS HA H 4.261 0.01 . 480 58 58 LYS HB2 H 1.477 0.01 . 481 58 58 LYS HB3 H 1.831 0.01 . 482 58 58 LYS HG2 H 1.014 0.01 . 483 58 58 LYS HG3 H 1.112 0.01 . 484 58 58 LYS HD2 H 1.411 0.01 . 485 58 58 LYS HE2 H 2.647 0.01 . 486 58 58 LYS HE3 H 2.803 0.01 . 487 58 58 LYS CA C 54.763 0.01 . 488 58 58 LYS CG C 24.253 0.01 . 489 58 58 LYS CD C 28.330 0.01 . 490 58 58 LYS CE C 42.014 0.01 . 491 58 58 LYS N N 114.936 0.01 . 492 59 59 GLY H H 7.554 0.01 . 493 59 59 GLY HA2 H 3.794 0.01 . 494 59 59 GLY HA3 H 3.887 0.01 . 495 59 59 GLY CA C 46.428 0.01 . 496 59 59 GLY N N 108.290 0.01 . 497 60 60 ARG H H 7.917 0.01 . 498 60 60 ARG HA H 4.428 0.01 . 499 60 60 ARG HB2 H 1.564 0.01 . 500 60 60 ARG HB3 H 1.735 0.01 . 501 60 60 ARG HG2 H 1.400 0.01 . 502 60 60 ARG HD2 H 3.064 0.01 . 503 60 60 ARG CA C 55.053 0.01 . 504 60 60 ARG CB C 31.769 0.01 . 505 60 60 ARG CG C 27.069 0.01 . 506 60 60 ARG CD C 43.502 0.01 . 507 60 60 ARG N N 118.591 0.01 . 508 61 61 CYS H H 8.017 0.01 . 509 61 61 CYS HA H 4.458 0.01 . 510 61 61 CYS HB2 H 2.387 0.01 . 511 61 61 CYS HB3 H 2.443 0.01 . 512 61 61 CYS CA C 59.415 0.01 . 513 61 61 CYS CB C 30.996 0.01 . 514 61 61 CYS N N 123.945 0.01 . 515 62 62 SER HB2 H 3.758 0.01 . 516 62 62 SER HB3 H 3.934 0.01 . 517 62 62 SER CB C 63.875 0.01 . 518 63 63 ARG H H 8.320 0.01 . 519 63 63 ARG HA H 4.174 0.01 . 520 63 63 ARG HB2 H 1.749 0.01 . 521 63 63 ARG HB3 H 1.681 0.01 . 522 63 63 ARG HG2 H 1.794 0.01 . 523 63 63 ARG HG3 H 1.647 0.01 . 524 63 63 ARG HD2 H 3.287 0.01 . 525 63 63 ARG HD3 H 3.376 0.01 . 526 63 63 ARG CA C 56.900 0.01 . 527 63 63 ARG CB C 31.129 0.01 . 528 63 63 ARG CG C 27.901 0.01 . 529 63 63 ARG CD C 43.883 0.01 . 530 63 63 ARG N N 124.322 0.01 . 531 64 64 GLU H H 8.842 0.01 . 532 64 64 GLU HA H 4.067 0.01 . 533 64 64 GLU HB2 H 1.879 0.01 . 534 64 64 GLU HG2 H 2.247 0.01 . 535 64 64 GLU HG3 H 2.176 0.01 . 536 64 64 GLU CA C 57.302 0.01 . 537 64 64 GLU CB C 29.914 0.01 . 538 64 64 GLU CG C 36.426 0.01 . 539 64 64 GLU N N 125.414 0.01 . 540 65 65 ASN H H 8.555 0.01 . 541 65 65 ASN HA H 4.437 0.01 . 542 65 65 ASN HB2 H 2.653 0.01 . 543 65 65 ASN HB3 H 2.725 0.01 . 544 65 65 ASN CA C 52.620 0.01 . 545 65 65 ASN CB C 37.667 0.01 . 546 65 65 ASN N N 118.815 0.01 . 547 66 66 CYS H H 7.481 0.01 . 548 66 66 CYS HA H 3.738 0.01 . 549 66 66 CYS HB2 H 2.654 0.01 . 550 66 66 CYS HB3 H 2.723 0.01 . 551 66 66 CYS CA C 61.860 0.01 . 552 66 66 CYS CB C 29.541 0.01 . 553 66 66 CYS N N 121.188 0.01 . 554 67 67 LYS H H 8.090 0.01 . 555 67 67 LYS HA H 4.392 0.01 . 556 67 67 LYS HB2 H 1.378 0.01 . 557 67 67 LYS HB3 H 1.553 0.01 . 558 67 67 LYS HG2 H 0.765 0.01 . 559 67 67 LYS HG3 H 1.137 0.01 . 560 67 67 LYS HD2 H 1.473 0.01 . 561 67 67 LYS HE2 H 2.722 0.01 . 562 67 67 LYS CA C 56.886 0.01 . 563 67 67 LYS CB C 32.512 0.01 . 564 67 67 LYS CG C 23.733 0.01 . 565 67 67 LYS CD C 29.289 0.01 . 566 67 67 LYS CE C 41.965 0.01 . 567 67 67 LYS N N 126.572 0.01 . 568 68 68 TYR H H 8.591 0.01 . 569 68 68 TYR HA H 4.952 0.01 . 570 68 68 TYR HB2 H 2.971 0.01 . 571 68 68 TYR HB3 H 2.869 0.01 . 572 68 68 TYR HD1 H 7.225 0.01 . 573 68 68 TYR HE1 H 6.748 0.01 . 574 68 68 TYR CA C 56.047 0.01 . 575 68 68 TYR CB C 39.474 0.01 . 576 68 68 TYR CG C 133.625 0.01 . 577 68 68 TYR CD1 C 117.713 0.01 . 578 68 68 TYR N N 122.394 0.01 . 579 69 69 LEU H H 8.639 0.01 . 580 69 69 LEU HA H 4.114 0.01 . 581 69 69 LEU HB2 H 1.307 0.01 . 582 69 69 LEU HB3 H 1.427 0.01 . 583 69 69 LEU HG H 1.104 0.01 . 584 69 69 LEU HD1 H 0.878 0.01 . 585 69 69 LEU HD2 H 0.701 0.01 . 586 69 69 LEU CA C 55.745 0.01 . 587 69 69 LEU CB C 44.203 0.01 . 588 69 69 LEU CG C 27.516 0.01 . 589 69 69 LEU CD1 C 24.383 0.01 . 590 69 69 LEU CD2 C 27.673 0.01 . 591 69 69 LEU N N 121.614 0.01 . 592 70 70 HIS H H 9.180 0.01 . 593 70 70 HIS HA H 5.312 0.01 . 594 70 70 HIS HB2 H 2.988 0.01 . 595 70 70 HIS HB3 H 3.221 0.01 . 596 70 70 HIS HD2 H 6.956 0.01 . 597 70 70 HIS HE1 H 7.894 0.01 . 598 70 70 HIS CA C 52.456 0.01 . 599 70 70 HIS CB C 27.210 0.01 . 600 70 70 HIS CD2 C 125.286 0.01 . 601 70 70 HIS CE1 C 139.353 0.01 . 602 70 70 HIS N N 131.110 0.01 . 603 71 71 PRO HD2 H 3.588 0.01 . 604 71 71 PRO HD3 H 4.256 0.01 . 605 71 71 PRO CD C 51.137 0.01 . 606 72 72 PRO HA H 4.863 0.01 . 607 72 72 PRO HB2 H 2.368 0.01 . 608 72 72 PRO HB3 H 2.265 0.01 . 609 72 72 PRO HG2 H 2.192 0.01 . 610 72 72 PRO HG3 H 1.997 0.01 . 611 72 72 PRO HD2 H 3.281 0.01 . 612 72 72 PRO HD3 H 3.834 0.01 . 613 72 72 PRO CA C 61.495 0.01 . 614 72 72 PRO CB C 30.509 0.01 . 615 72 72 PRO CG C 27.809 0.01 . 616 72 72 PRO CD C 51.022 0.01 . 617 73 73 PRO HA H 4.034 0.01 . 618 73 73 PRO HB2 H 2.402 0.01 . 619 73 73 PRO HB3 H 2.052 0.01 . 620 73 73 PRO CA C 66.893 0.01 . 621 73 73 PRO CB C 32.698 0.01 . 622 74 74 HIS HB2 H 3.021 0.01 . 623 75 75 LEU H H 6.571 0.01 . 624 75 75 LEU HA H 4.016 0.01 . 625 75 75 LEU HB2 H 1.023 0.01 . 626 75 75 LEU HB3 H 1.219 0.01 . 627 75 75 LEU HG H 0.297 0.01 . 628 75 75 LEU HD1 H 0.463 0.01 . 629 75 75 LEU HD2 H 0.376 0.01 . 630 75 75 LEU CA C 55.951 0.01 . 631 75 75 LEU CB C 41.562 0.01 . 632 75 75 LEU CG C 26.539 0.01 . 633 75 75 LEU CD1 C 24.741 0.01 . 634 75 75 LEU CD2 C 22.260 0.01 . 635 75 75 LEU N N 121.587 0.01 . 636 76 76 LYS H H 7.981 0.01 . 637 76 76 LYS HA H 3.628 0.01 . 638 76 76 LYS HB2 H 1.665 0.01 . 639 76 76 LYS HB3 H 1.831 0.01 . 640 76 76 LYS HG2 H 1.314 0.01 . 641 76 76 LYS HG3 H 1.129 0.01 . 642 76 76 LYS HD2 H 1.610 0.01 . 643 76 76 LYS HE2 H 2.803 0.01 . 644 76 76 LYS HE3 H 2.925 0.01 . 645 76 76 LYS CA C 60.898 0.01 . 646 76 76 LYS CB C 32.347 0.01 . 647 76 76 LYS CG C 25.896 0.01 . 648 76 76 LYS CD C 29.834 0.01 . 649 76 76 LYS CE C 41.988 0.01 . 650 76 76 LYS N N 120.541 0.01 . 651 77 77 THR H H 7.964 0.01 . 652 77 77 THR HA H 3.916 0.01 . 653 77 77 THR HB H 4.100 0.01 . 654 77 77 THR HG2 H 1.206 0.01 . 655 77 77 THR CA C 66.295 0.01 . 656 77 77 THR CB C 68.880 0.01 . 657 77 77 THR CG2 C 22.020 0.01 . 658 77 77 THR N N 113.438 0.01 . 659 78 78 GLN H H 7.167 0.01 . 660 78 78 GLN HA H 3.945 0.01 . 661 78 78 GLN HB2 H 2.104 0.01 . 662 78 78 GLN HG2 H 2.275 0.01 . 663 78 78 GLN HG3 H 2.333 0.01 . 664 78 78 GLN CA C 58.766 0.01 . 665 78 78 GLN CB C 29.160 0.01 . 666 78 78 GLN CG C 33.876 0.01 . 667 78 78 GLN N N 119.201 0.01 . 668 79 79 LEU H H 7.861 0.01 . 669 79 79 LEU HA H 4.173 0.01 . 670 79 79 LEU HB2 H 2.000 0.01 . 671 79 79 LEU HB3 H 1.357 0.01 . 672 79 79 LEU HG H 1.792 0.01 . 673 79 79 LEU HD1 H 0.845 0.01 . 674 79 79 LEU HD2 H 0.634 0.01 . 675 79 79 LEU CA C 57.576 0.01 . 676 79 79 LEU CB C 42.508 0.01 . 677 79 79 LEU CG C 26.956 0.01 . 678 79 79 LEU CD1 C 21.276 0.01 . 679 79 79 LEU CD2 C 27.114 0.01 . 680 79 79 LEU N N 118.582 0.01 . 681 80 80 GLU H H 8.054 0.01 . 682 80 80 GLU HB2 H 2.173 0.01 . 683 80 80 GLU HB3 H 2.020 0.01 . 684 80 80 GLU HG2 H 2.117 0.01 . 685 80 80 GLU HG3 H 2.394 0.01 . 686 80 80 GLU CB C 29.804 0.01 . 687 80 80 GLU CG C 36.930 0.01 . 688 80 80 GLU N N 118.599 0.01 . 689 81 81 ILE H H 7.955 0.01 . 690 81 81 ILE HB H 1.868 0.01 . 691 81 81 ILE HG12 H 1.591 0.01 . 692 81 81 ILE HG13 H 1.085 0.01 . 693 81 81 ILE HG2 H 0.763 0.01 . 694 81 81 ILE CB C 38.358 0.01 . 695 81 81 ILE CG1 C 28.534 0.01 . 696 81 81 ILE CG2 C 13.539 0.01 . 697 81 81 ILE N N 119.468 0.01 . 698 82 82 ASN H H 8.267 0.01 . 699 82 82 ASN HA H 4.514 0.01 . 700 82 82 ASN HB2 H 2.912 0.01 . 701 82 82 ASN HB3 H 3.010 0.01 . 702 82 82 ASN CA C 54.940 0.01 . 703 82 82 ASN CB C 38.448 0.01 . 704 82 82 ASN N N 119.268 0.01 . 705 83 83 GLY H H 8.292 0.01 . 706 83 83 GLY HA2 H 3.514 0.01 . 707 83 83 GLY HA3 H 3.390 0.01 . 708 83 83 GLY CA C 45.911 0.01 . 709 83 83 GLY N N 107.616 0.01 . 710 84 84 ARG H H 7.574 0.01 . 711 84 84 ARG HA H 4.032 0.01 . 712 84 84 ARG HB2 H 1.773 0.01 . 713 84 84 ARG HG2 H 1.624 0.01 . 714 84 84 ARG HG3 H 1.513 0.01 . 715 84 84 ARG HD2 H 3.064 0.01 . 716 84 84 ARG CA C 57.800 0.01 . 717 84 84 ARG CB C 30.324 0.01 . 718 84 84 ARG CG C 27.341 0.01 . 719 84 84 ARG CD C 43.502 0.01 . 720 84 84 ARG N N 119.923 0.01 . 721 85 85 ASN H H 8.162 0.01 . 722 85 85 ASN HA H 4.530 0.01 . 723 85 85 ASN HB2 H 2.664 0.01 . 724 85 85 ASN HB3 H 2.744 0.01 . 725 85 85 ASN CA C 54.023 0.01 . 726 85 85 ASN CB C 38.523 0.01 . 727 85 85 ASN N N 117.089 0.01 . 728 86 86 ASN H H 7.979 0.01 . 729 86 86 ASN HA H 4.530 0.01 . 730 86 86 ASN HB2 H 2.588 0.01 . 731 86 86 ASN HB3 H 2.407 0.01 . 732 86 86 ASN CA C 54.023 0.01 . 733 86 86 ASN CB C 38.950 0.01 . 734 86 86 ASN N N 117.744 0.01 . 735 87 87 LEU H H 7.838 0.01 . 736 87 87 LEU HA H 4.242 0.01 . 737 87 87 LEU HB2 H 1.505 0.01 . 738 87 87 LEU HB3 H 1.599 0.01 . 739 87 87 LEU HG H 1.513 0.01 . 740 87 87 LEU HD1 H 0.821 0.01 . 741 87 87 LEU HD2 H 0.765 0.01 . 742 87 87 LEU CA C 55.836 0.01 . 743 87 87 LEU CB C 42.322 0.01 . 744 87 87 LEU CG C 27.185 0.01 . 745 87 87 LEU CD1 C 25.240 0.01 . 746 87 87 LEU CD2 C 23.733 0.01 . 747 87 87 LEU N N 120.408 0.01 . 748 88 88 ILE H H 7.791 0.01 . 749 88 88 ILE HA H 4.041 0.01 . 750 88 88 ILE HB H 1.792 0.01 . 751 88 88 ILE HG12 H 1.381 0.01 . 752 88 88 ILE HG13 H 1.104 0.01 . 753 88 88 ILE HG2 H 0.762 0.01 . 754 88 88 ILE HD1 H 0.798 0.01 . 755 88 88 ILE CA C 61.331 0.01 . 756 88 88 ILE CB C 38.594 0.01 . 757 88 88 ILE CG1 C 27.512 0.01 . 758 88 88 ILE CG2 C 12.951 0.01 . 759 88 88 ILE CD1 C 17.665 0.01 . 760 88 88 ILE N N 119.777 0.01 . 761 89 89 GLN H H 8.231 0.01 . 762 89 89 GLN N N 123.260 0.01 . 763 90 90 GLN H H 8.295 0.01 . 764 90 90 GLN N N 121.701 0.01 . 765 91 91 LYS H H 8.294 0.01 . 766 91 91 LYS HB2 H 1.676 0.01 . 767 91 91 LYS HB3 H 1.794 0.01 . 768 91 91 LYS HG2 H 1.373 0.01 . 769 91 91 LYS HD2 H 1.605 0.01 . 770 91 91 LYS CB C 33.288 0.01 . 771 91 91 LYS CG C 24.732 0.01 . 772 91 91 LYS CD C 29.037 0.01 . 773 91 91 LYS N N 122.875 0.01 . 774 92 92 ASN H H 8.022 0.01 . 775 92 92 ASN HA H 4.403 0.01 . 776 92 92 ASN HB2 H 2.585 0.01 . 777 92 92 ASN HB3 H 2.691 0.01 . 778 92 92 ASN CA C 54.830 0.01 . 779 92 92 ASN CB C 40.482 0.01 . 780 92 92 ASN N N 125.265 0.01 . stop_ save_