data_30571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of POS-1, a CCCH-type Tandem Zinc Finger protein from C. elegans ; _BMRB_accession_number 30571 _BMRB_flat_file_name bmr30571.str _Entry_type original _Submission_date 2019-02-14 _Accession_date 2019-02-14 _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 Ertekin A. . . 2 Massi F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 422 "13C chemical shifts" 322 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-09 original BMRB . stop_ _Original_release_date 2020-06-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of POS-1, a CCCH-type Tandem Zinc Finger protein from C. elegans ; _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 Ertekin A. . . 2 Massi F. . . 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 'Cytoplasmic zinc-finger protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 entity_1 _Molecular_mass 8875.201 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; SDAFKTALCDAYKRSQACSY GDQCRFAHGVHELRLPMNPR GRNHPKYKTVLCDKFSMTGN CKYGTRCQFIHKIVDGNA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 96 SER 2 97 ASP 3 98 ALA 4 99 PHE 5 100 LYS 6 101 THR 7 102 ALA 8 103 LEU 9 104 CYS 10 105 ASP 11 106 ALA 12 107 TYR 13 108 LYS 14 109 ARG 15 110 SER 16 111 GLN 17 112 ALA 18 113 CYS 19 114 SER 20 115 TYR 21 116 GLY 22 117 ASP 23 118 GLN 24 119 CYS 25 120 ARG 26 121 PHE 27 122 ALA 28 123 HIS 29 124 GLY 30 125 VAL 31 126 HIS 32 127 GLU 33 128 LEU 34 129 ARG 35 130 LEU 36 131 PRO 37 132 MET 38 133 ASN 39 134 PRO 40 135 ARG 41 136 GLY 42 137 ARG 43 138 ASN 44 139 HIS 45 140 PRO 46 141 LYS 47 142 TYR 48 143 LYS 49 144 THR 50 145 VAL 51 146 LEU 52 147 CYS 53 148 ASP 54 149 LYS 55 150 PHE 56 151 SER 57 152 MET 58 153 THR 59 154 GLY 60 155 ASN 61 156 CYS 62 157 LYS 63 158 TYR 64 159 GLY 65 160 THR 66 161 ARG 67 162 CYS 68 163 GLN 69 164 PHE 70 165 ILE 71 166 HIS 72 167 LYS 73 168 ILE 74 169 VAL 75 170 ASP 76 171 GLY 77 172 ASN 78 173 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (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 _Gene_mnemonic $entity_1 'C. elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans 'pos-1, CELE_F52E1.1, F52E1.1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pet21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.4 mM [U-100% 13C; U-100% 15N] POS-1, 50 mM Tris-HCl pH 6.3, 100 mM potassium chloride, 100 uM Zinc Acetate, 1 mM DTT, 10 mM DSS, 92% H2O/8% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-100% 13C; U-100% 15N]' 'Tris-HCl pH 6.3' 50 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'Zinc Acetate' 100 uM 'natural abundance' DTT 1 mM 'natural abundance' DSS 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . 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 PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Agilent VNMRS' _Field_strength 800 _Details . save_ save_NMR_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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_17 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_18 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _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 6.3 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HN(CA)CO' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' (HB)CB(CGCDCE)HE (HB)CB(CGCD)HD 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 unit_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 96 1 SER HA H 3.891 0.001 . 2 96 1 SER CA C 57.836 0.005 . 3 97 2 ASP HA H 4.596 0.010 . 4 97 2 ASP HB2 H 2.553 0.001 . 5 97 2 ASP HB3 H 2.622 0.009 . 6 97 2 ASP C C 175.763 0.001 . 7 97 2 ASP CA C 54.499 0.001 . 8 97 2 ASP CB C 41.562 0.065 . 9 98 3 ALA H H 8.262 0.019 . 10 98 3 ALA HA H 4.277 0.014 . 11 98 3 ALA HB H 1.265 0.009 . 12 98 3 ALA C C 177.245 0.023 . 13 98 3 ALA CA C 52.214 0.014 . 14 98 3 ALA CB C 19.302 0.012 . 15 98 3 ALA N N 124.212 0.055 . 16 99 4 PHE H H 8.128 0.015 . 17 99 4 PHE HA H 4.479 0.011 . 18 99 4 PHE HB2 H 2.969 0.006 . 19 99 4 PHE HB3 H 2.950 0.012 . 20 99 4 PHE HD1 H 7.105 0.016 . 21 99 4 PHE HD2 H 7.105 0.016 . 22 99 4 PHE HE1 H 7.272 0.018 . 23 99 4 PHE HE2 H 7.272 0.018 . 24 99 4 PHE C C 174.464 0.004 . 25 99 4 PHE CA C 58.071 0.040 . 26 99 4 PHE CB C 40.034 0.033 . 27 99 4 PHE CD1 C 131.615 0.000 . 28 99 4 PHE CD2 C 131.615 0.000 . 29 99 4 PHE CE1 C 131.667 0.000 . 30 99 4 PHE CE2 C 131.667 0.000 . 31 99 4 PHE N N 121.505 0.127 . 32 100 5 LYS H H 8.495 0.009 . 33 100 5 LYS HA H 3.687 0.013 . 34 100 5 LYS HB2 H 1.791 0.009 . 35 100 5 LYS HB3 H 1.570 0.015 . 36 100 5 LYS HG2 H 0.504 0.006 . 37 100 5 LYS HG3 H 0.268 0.006 . 38 100 5 LYS HD2 H 0.996 0.003 . 39 100 5 LYS HD3 H 1.174 0.003 . 40 100 5 LYS HE2 H 2.643 0.006 . 41 100 5 LYS HE3 H 2.772 0.002 . 42 100 5 LYS C C 174.658 0.050 . 43 100 5 LYS CA C 57.491 0.039 . 44 100 5 LYS CB C 30.977 0.065 . 45 100 5 LYS CG C 25.271 0.014 . 46 100 5 LYS CD C 29.407 0.023 . 47 100 5 LYS CE C 42.653 0.019 . 48 100 5 LYS N N 120.693 0.035 . 49 101 6 THR H H 8.184 0.012 . 50 101 6 THR HA H 4.498 0.009 . 51 101 6 THR HB H 4.390 0.009 . 52 101 6 THR HG2 H 1.082 0.007 . 53 101 6 THR C C 173.934 0.008 . 54 101 6 THR CA C 61.795 0.032 . 55 101 6 THR CB C 69.863 0.024 . 56 101 6 THR CG2 C 21.988 0.026 . 57 101 6 THR N N 107.410 0.116 . 58 102 7 ALA H H 7.822 0.010 . 59 102 7 ALA HA H 4.676 0.012 . 60 102 7 ALA HB H 1.465 0.008 . 61 102 7 ALA C C 176.560 0.006 . 62 102 7 ALA CA C 50.729 0.010 . 63 102 7 ALA CB C 22.266 0.023 . 64 102 7 ALA N N 123.519 0.050 . 65 103 8 LEU H H 8.906 0.023 . 66 103 8 LEU HA H 4.412 0.009 . 67 103 8 LEU HB2 H 1.411 0.008 . 68 103 8 LEU HB3 H 1.720 0.008 . 69 103 8 LEU HG H 1.731 0.005 . 70 103 8 LEU HD1 H 0.926 0.011 . 71 103 8 LEU HD2 H 0.675 0.011 . 72 103 8 LEU C C 176.288 0.017 . 73 103 8 LEU CA C 55.069 0.034 . 74 103 8 LEU CB C 43.046 0.029 . 75 103 8 LEU CG C 27.190 0.034 . 76 103 8 LEU CD1 C 25.670 0.043 . 77 103 8 LEU CD2 C 23.034 0.030 . 78 103 8 LEU N N 121.726 0.018 . 79 104 9 CYS H H 8.854 0.005 . 80 104 9 CYS HA H 3.726 0.000 . 81 104 9 CYS HB2 H 2.833 0.000 . 82 104 9 CYS HB3 H 3.086 0.000 . 83 104 9 CYS C C 176.110 0.032 . 84 104 9 CYS CA C 59.977 0.000 . 85 104 9 CYS CB C 32.045 0.011 . 86 104 9 CYS N N 125.160 0.020 . 87 105 10 ASP H H 8.797 0.016 . 88 105 10 ASP HA H 4.272 0.008 . 89 105 10 ASP HB2 H 2.561 0.011 . 90 105 10 ASP HB3 H 2.616 0.012 . 91 105 10 ASP C C 177.381 0.017 . 92 105 10 ASP CA C 58.186 0.042 . 93 105 10 ASP CB C 41.633 0.080 . 94 105 10 ASP N N 132.338 0.103 . 95 106 11 ALA H H 8.269 0.009 . 96 106 11 ALA HA H 4.090 0.009 . 97 106 11 ALA HB H 1.561 0.006 . 98 106 11 ALA CA C 55.730 0.008 . 99 106 11 ALA CB C 18.495 0.011 . 100 106 11 ALA N N 123.538 0.043 . 101 107 12 TYR HA H 3.800 0.012 . 102 107 12 TYR HB2 H 2.777 0.007 . 103 107 12 TYR HB3 H 3.145 0.010 . 104 107 12 TYR HD1 H 6.697 0.015 . 105 107 12 TYR HD2 H 6.697 0.015 . 106 107 12 TYR HE1 H 6.714 0.002 . 107 107 12 TYR HE2 H 6.714 0.002 . 108 107 12 TYR C C 179.005 0.006 . 109 107 12 TYR CA C 61.825 0.000 . 110 107 12 TYR CB C 38.252 0.028 . 111 107 12 TYR CD1 C 132.624 0.000 . 112 107 12 TYR CD2 C 132.624 0.000 . 113 107 12 TYR CE1 C 118.395 0.000 . 114 107 12 TYR CE2 C 118.395 0.000 . 115 108 13 LYS H H 8.332 0.013 . 116 108 13 LYS HA H 4.015 0.013 . 117 108 13 LYS HB2 H 1.942 0.009 . 118 108 13 LYS HB3 H 1.941 0.000 . 119 108 13 LYS HG2 H 1.548 0.014 . 120 108 13 LYS HG3 H 1.486 0.014 . 121 108 13 LYS HD2 H 1.675 0.002 . 122 108 13 LYS HD3 H 1.674 0.000 . 123 108 13 LYS HE2 H 2.941 0.000 . 124 108 13 LYS HE3 H 2.932 0.002 . 125 108 13 LYS C C 177.740 0.056 . 126 108 13 LYS CA C 59.327 0.010 . 127 108 13 LYS CB C 32.685 0.025 . 128 108 13 LYS CG C 25.030 0.011 . 129 108 13 LYS CD C 29.721 0.025 . 130 108 13 LYS CE C 42.136 0.012 . 131 108 13 LYS N N 119.794 0.059 . 132 109 14 ARG H H 7.589 0.012 . 133 109 14 ARG HA H 4.255 0.010 . 134 109 14 ARG HB2 H 1.808 0.010 . 135 109 14 ARG HB3 H 1.907 0.017 . 136 109 14 ARG HG2 H 1.612 0.008 . 137 109 14 ARG HG3 H 1.729 0.007 . 138 109 14 ARG HD2 H 3.128 0.018 . 139 109 14 ARG HD3 H 3.164 0.007 . 140 109 14 ARG C C 177.255 0.046 . 141 109 14 ARG CA C 57.432 0.018 . 142 109 14 ARG CB C 30.880 0.039 . 143 109 14 ARG CG C 27.918 0.036 . 144 109 14 ARG CD C 43.445 0.049 . 145 109 14 ARG N N 116.411 0.026 . 146 110 15 SER H H 8.006 0.009 . 147 110 15 SER HA H 4.367 0.014 . 148 110 15 SER HB2 H 3.876 0.009 . 149 110 15 SER C C 173.651 0.006 . 150 110 15 SER CA C 59.099 0.000 . 151 110 15 SER CB C 64.412 0.091 . 152 110 15 SER N N 112.119 0.024 . 153 111 16 GLN H H 8.243 0.002 . 154 111 16 GLN N N 117.818 0.027 . 155 112 17 ALA HA H 4.250 0.008 . 156 112 17 ALA HB H 1.162 0.009 . 157 112 17 ALA CA C 51.857 0.034 . 158 112 17 ALA CB C 20.043 0.004 . 159 113 18 CYS H H 8.374 0.014 . 160 113 18 CYS HA H 4.370 0.000 . 161 113 18 CYS HB2 H 2.747 0.000 . 162 113 18 CYS HB3 H 2.804 0.000 . 163 113 18 CYS CA C 59.157 0.000 . 164 113 18 CYS CB C 31.591 0.024 . 165 113 18 CYS N N 123.021 0.009 . 166 114 19 SER HA H 4.149 0.009 . 167 114 19 SER HB2 H 3.737 0.012 . 168 114 19 SER HB3 H 3.695 0.007 . 169 114 19 SER C C 174.994 0.003 . 170 114 19 SER CA C 61.177 0.020 . 171 114 19 SER CB C 63.025 0.039 . 172 115 20 TYR H H 8.781 0.011 . 173 115 20 TYR HA H 4.483 0.009 . 174 115 20 TYR HB2 H 2.910 0.014 . 175 115 20 TYR HB3 H 3.082 0.012 . 176 115 20 TYR HD1 H 7.380 0.011 . 177 115 20 TYR HD2 H 7.380 0.011 . 178 115 20 TYR HE1 H 6.946 0.000 . 179 115 20 TYR HE2 H 6.946 0.000 . 180 115 20 TYR C C 177.702 0.041 . 181 115 20 TYR CA C 59.605 0.039 . 182 115 20 TYR CB C 38.260 0.091 . 183 115 20 TYR CD1 C 133.656 0.000 . 184 115 20 TYR CD2 C 133.656 0.000 . 185 115 20 TYR CE1 C 118.454 0.000 . 186 115 20 TYR CE2 C 118.454 0.000 . 187 115 20 TYR N N 121.959 0.056 . 188 116 21 GLY H H 7.918 0.011 . 189 116 21 GLY HA2 H 3.993 0.016 . 190 116 21 GLY HA3 H 4.017 0.012 . 191 116 21 GLY C C 175.448 0.010 . 192 116 21 GLY CA C 47.319 0.003 . 193 116 21 GLY N N 109.257 0.036 . 194 117 22 ASP H H 8.953 0.019 . 195 117 22 ASP HA H 4.518 0.011 . 196 117 22 ASP HB2 H 2.796 0.000 . 197 117 22 ASP HB3 H 2.779 0.000 . 198 117 22 ASP C C 176.898 0.002 . 199 117 22 ASP CA C 55.788 0.006 . 200 117 22 ASP CB C 40.230 0.019 . 201 117 22 ASP N N 125.424 0.065 . 202 118 23 GLN H H 8.092 0.011 . 203 118 23 GLN HA H 4.441 0.012 . 204 118 23 GLN HB2 H 2.428 0.008 . 205 118 23 GLN HB3 H 2.116 0.010 . 206 118 23 GLN HG2 H 2.437 0.000 . 207 118 23 GLN HG3 H 2.430 0.000 . 208 118 23 GLN C C 175.260 0.041 . 209 118 23 GLN CA C 55.117 0.008 . 210 118 23 GLN CB C 29.028 0.015 . 211 118 23 GLN CG C 34.264 0.038 . 212 118 23 GLN N N 117.058 0.042 . 213 119 24 CYS H H 7.458 0.002 . 214 119 24 CYS HA H 3.771 0.000 . 215 119 24 CYS HB2 H 2.599 0.000 . 216 119 24 CYS HB3 H 2.991 0.000 . 217 119 24 CYS C C 175.822 0.058 . 218 119 24 CYS CA C 61.813 0.000 . 219 119 24 CYS CB C 31.147 0.008 . 220 119 24 CYS N N 124.223 0.048 . 221 120 25 ARG H H 8.325 0.017 . 222 120 25 ARG HA H 4.115 0.012 . 223 120 25 ARG HB2 H 1.413 0.009 . 224 120 25 ARG HB3 H 1.629 0.007 . 225 120 25 ARG HG2 H 1.368 0.001 . 226 120 25 ARG HG3 H 1.165 0.010 . 227 120 25 ARG HD2 H 2.954 0.000 . 228 120 25 ARG HD3 H 2.983 0.000 . 229 120 25 ARG C C 175.055 0.067 . 230 120 25 ARG CA C 56.544 0.016 . 231 120 25 ARG CB C 29.799 0.079 . 232 120 25 ARG CG C 26.999 0.026 . 233 120 25 ARG CD C 43.236 0.002 . 234 120 25 ARG N N 125.236 0.031 . 235 121 26 PHE H H 9.201 0.014 . 236 121 26 PHE HA H 4.712 0.013 . 237 121 26 PHE HB2 H 3.104 0.006 . 238 121 26 PHE HB3 H 3.066 0.009 . 239 121 26 PHE HD1 H 7.334 0.012 . 240 121 26 PHE HD2 H 7.334 0.012 . 241 121 26 PHE C C 174.334 0.005 . 242 121 26 PHE CA C 56.902 0.016 . 243 121 26 PHE CB C 39.751 0.055 . 244 121 26 PHE CD1 C 132.395 0.000 . 245 121 26 PHE CD2 C 132.395 0.000 . 246 121 26 PHE N N 122.278 0.052 . 247 122 27 ALA H H 9.039 0.015 . 248 122 27 ALA HA H 3.969 0.008 . 249 122 27 ALA HB H 1.095 0.010 . 250 122 27 ALA C C 177.398 0.009 . 251 122 27 ALA CA C 52.419 0.024 . 252 122 27 ALA CB C 19.712 0.014 . 253 122 27 ALA N N 121.435 0.063 . 254 123 28 HIS H H 9.462 0.013 . 255 123 28 HIS HA H 4.247 0.010 . 256 123 28 HIS HB2 H 2.745 0.000 . 257 123 28 HIS HB3 H 2.745 0.000 . 258 123 28 HIS HD2 H 6.512 0.016 . 259 123 28 HIS HE1 H 8.052 0.013 . 260 123 28 HIS C C 173.307 0.000 . 261 123 28 HIS CA C 53.462 0.036 . 262 123 28 HIS CB C 26.127 0.000 . 263 123 28 HIS CD2 C 124.277 0.097 . 264 123 28 HIS CE1 C 139.875 0.010 . 265 123 28 HIS N N 128.712 0.155 . 266 124 29 GLY HA2 H 3.821 0.006 . 267 124 29 GLY HA3 H 4.397 0.014 . 268 124 29 GLY C C 174.575 0.009 . 269 124 29 GLY CA C 43.584 0.071 . 270 125 30 VAL H H 8.566 0.016 . 271 125 30 VAL HA H 3.668 0.009 . 272 125 30 VAL HB H 2.160 0.006 . 273 125 30 VAL HG1 H 1.002 0.008 . 274 125 30 VAL HG2 H 0.996 0.009 . 275 125 30 VAL C C 177.695 0.010 . 276 125 30 VAL CA C 64.889 0.005 . 277 125 30 VAL CB C 31.790 0.010 . 278 125 30 VAL CG1 C 21.362 0.018 . 279 125 30 VAL CG2 C 20.517 0.007 . 280 125 30 VAL N N 117.857 0.028 . 281 126 31 HIS H H 8.327 0.005 . 282 126 31 HIS HA H 4.452 0.010 . 283 126 31 HIS HB2 H 3.171 0.011 . 284 126 31 HIS HB3 H 3.056 0.011 . 285 126 31 HIS HD2 H 7.016 0.016 . 286 126 31 HIS HE1 H 7.907 0.016 . 287 126 31 HIS C C 176.248 0.006 . 288 126 31 HIS CA C 58.036 0.008 . 289 126 31 HIS CB C 29.607 0.017 . 290 126 31 HIS CD2 C 118.441 0.049 . 291 126 31 HIS CE1 C 139.505 0.010 . 292 126 31 HIS N N 118.174 0.050 . 293 127 32 GLU H H 6.952 0.012 . 294 127 32 GLU HA H 4.153 0.006 . 295 127 32 GLU HB2 H 1.601 0.010 . 296 127 32 GLU HB3 H 1.920 0.008 . 297 127 32 GLU HG2 H 1.728 0.008 . 298 127 32 GLU HG3 H 1.849 0.009 . 299 127 32 GLU C C 176.022 0.017 . 300 127 32 GLU CA C 56.058 0.074 . 301 127 32 GLU CB C 31.358 0.064 . 302 127 32 GLU CG C 36.403 0.009 . 303 127 32 GLU N N 117.746 0.043 . 304 128 33 LEU H H 7.106 0.012 . 305 128 33 LEU HA H 4.119 0.009 . 306 128 33 LEU HB2 H 1.415 0.008 . 307 128 33 LEU HB3 H 1.577 0.006 . 308 128 33 LEU HG H 1.341 0.009 . 309 128 33 LEU HD1 H 0.613 0.010 . 310 128 33 LEU HD2 H 0.813 0.012 . 311 128 33 LEU C C 177.055 0.018 . 312 128 33 LEU CA C 55.555 0.034 . 313 128 33 LEU CB C 42.844 0.028 . 314 128 33 LEU CG C 26.885 0.034 . 315 128 33 LEU CD1 C 23.998 0.013 . 316 128 33 LEU CD2 C 25.313 0.096 . 317 128 33 LEU N N 119.847 0.028 . 318 129 34 ARG H H 8.432 0.015 . 319 129 34 ARG HA H 4.316 0.013 . 320 129 34 ARG HB2 H 1.735 0.011 . 321 129 34 ARG HB3 H 1.556 0.010 . 322 129 34 ARG HG2 H 1.502 0.004 . 323 129 34 ARG HD2 H 3.133 0.008 . 324 129 34 ARG HD3 H 3.098 0.003 . 325 129 34 ARG C C 175.317 0.017 . 326 129 34 ARG CA C 55.188 0.050 . 327 129 34 ARG CB C 30.925 0.086 . 328 129 34 ARG CG C 27.303 0.109 . 329 129 34 ARG CD C 43.450 0.034 . 330 129 34 ARG N N 123.685 0.061 . 331 130 35 LEU H H 8.142 0.023 . 332 130 35 LEU HA H 4.578 0.006 . 333 130 35 LEU HB2 H 1.546 0.006 . 334 130 35 LEU HB3 H 1.524 0.018 . 335 130 35 LEU HG H 1.607 0.013 . 336 130 35 LEU HD1 H 0.882 0.002 . 337 130 35 LEU HD2 H 0.905 0.001 . 338 130 35 LEU CA C 52.792 0.006 . 339 130 35 LEU CB C 41.958 0.063 . 340 130 35 LEU CG C 27.258 0.076 . 341 130 35 LEU CD1 C 23.460 0.005 . 342 130 35 LEU CD2 C 25.398 0.036 . 343 130 35 LEU N N 123.493 0.020 . 344 131 36 PRO HA H 4.358 0.007 . 345 131 36 PRO HB2 H 2.225 0.011 . 346 131 36 PRO HB3 H 1.863 0.008 . 347 131 36 PRO HG2 H 2.008 0.013 . 348 131 36 PRO HG3 H 1.982 0.006 . 349 131 36 PRO HD2 H 3.797 0.005 . 350 131 36 PRO HD3 H 3.617 0.004 . 351 131 36 PRO C C 176.685 0.017 . 352 131 36 PRO CA C 63.019 0.019 . 353 131 36 PRO CB C 32.062 0.016 . 354 131 36 PRO CG C 27.460 0.039 . 355 131 36 PRO CD C 50.525 0.016 . 356 132 37 MET H H 8.408 0.028 . 357 132 37 MET HA H 4.366 0.008 . 358 132 37 MET HB2 H 1.953 0.004 . 359 132 37 MET HB3 H 1.982 0.007 . 360 132 37 MET HG2 H 2.538 0.012 . 361 132 37 MET HG3 H 2.496 0.016 . 362 132 37 MET HE H 2.048 0.006 . 363 132 37 MET C C 175.726 0.007 . 364 132 37 MET CA C 55.611 0.097 . 365 132 37 MET CB C 33.119 0.016 . 366 132 37 MET CG C 32.032 0.023 . 367 132 37 MET CE C 17.101 0.045 . 368 132 37 MET N N 120.170 0.044 . 369 133 38 ASN H H 8.422 0.051 . 370 133 38 ASN HA H 4.932 0.000 . 371 133 38 ASN HB2 H 2.803 0.002 . 372 133 38 ASN HB3 H 2.669 0.005 . 373 133 38 ASN C C 173.549 0.000 . 374 133 38 ASN CA C 51.304 0.011 . 375 133 38 ASN CB C 38.950 0.035 . 376 133 38 ASN N N 120.617 0.083 . 377 134 39 PRO HA H 4.358 0.007 . 378 134 39 PRO HB2 H 2.231 0.012 . 379 134 39 PRO HB3 H 1.913 0.002 . 380 134 39 PRO HG2 H 1.974 0.005 . 381 134 39 PRO HG3 H 1.973 0.000 . 382 134 39 PRO HD2 H 3.757 0.001 . 383 134 39 PRO HD3 H 3.710 0.005 . 384 134 39 PRO C C 177.087 0.000 . 385 134 39 PRO CA C 63.737 0.039 . 386 134 39 PRO CB C 32.170 0.021 . 387 134 39 PRO CG C 27.446 0.045 . 388 134 39 PRO CD C 50.832 0.059 . 389 135 40 ARG H H 8.325 0.022 . 390 135 40 ARG HA H 4.280 0.009 . 391 135 40 ARG HB2 H 1.848 0.003 . 392 135 40 ARG HB3 H 1.742 0.007 . 393 135 40 ARG HD2 H 3.139 0.000 . 394 135 40 ARG HD3 H 3.131 0.000 . 395 135 40 ARG C C 176.943 0.026 . 396 135 40 ARG CA C 56.365 0.023 . 397 135 40 ARG CB C 30.607 0.018 . 398 135 40 ARG CD C 43.357 0.014 . 399 135 40 ARG N N 119.886 0.088 . 400 136 41 GLY H H 8.246 0.011 . 401 136 41 GLY HA2 H 3.936 0.000 . 402 136 41 GLY HA3 H 3.919 0.000 . 403 136 41 GLY C C 174.108 0.008 . 404 136 41 GLY CA C 45.575 0.024 . 405 136 41 GLY N N 109.352 0.057 . 406 137 42 ARG H H 8.168 0.009 . 407 137 42 ARG HA H 4.202 0.010 . 408 137 42 ARG HB2 H 1.758 0.008 . 409 137 42 ARG HB3 H 1.672 0.001 . 410 137 42 ARG HG2 H 1.550 0.000 . 411 137 42 ARG HG3 H 1.535 0.000 . 412 137 42 ARG HD2 H 3.131 0.003 . 413 137 42 ARG C C 175.992 0.000 . 414 137 42 ARG CA C 56.249 0.090 . 415 137 42 ARG CB C 30.752 0.009 . 416 137 42 ARG CG C 27.105 0.018 . 417 137 42 ARG CD C 43.438 0.022 . 418 137 42 ARG N N 120.069 0.032 . 419 139 44 HIS HA H 4.742 0.000 . 420 139 44 HIS HB2 H 3.031 0.002 . 421 139 44 HIS HB3 H 2.990 0.005 . 422 139 44 HIS HD2 H 7.056 0.010 . 423 139 44 HIS HE1 H 7.824 0.000 . 424 139 44 HIS CA C 54.898 0.000 . 425 139 44 HIS CB C 30.804 0.039 . 426 139 44 HIS CD2 C 120.228 0.000 . 427 139 44 HIS CE1 C 138.374 0.000 . 428 140 45 PRO HA H 4.343 0.008 . 429 140 45 PRO HB2 H 2.198 0.003 . 430 140 45 PRO HB3 H 1.733 0.002 . 431 140 45 PRO HG2 H 1.909 0.000 . 432 140 45 PRO HG3 H 1.870 0.009 . 433 140 45 PRO HD2 H 3.237 0.003 . 434 140 45 PRO HD3 H 3.657 0.003 . 435 140 45 PRO C C 176.910 0.000 . 436 140 45 PRO CA C 63.570 0.024 . 437 140 45 PRO CB C 32.241 0.037 . 438 140 45 PRO CG C 27.411 0.011 . 439 140 45 PRO CD C 50.673 0.012 . 440 141 46 LYS H H 8.845 0.024 . 441 141 46 LYS HA H 4.214 0.011 . 442 141 46 LYS HB2 H 1.667 0.000 . 443 141 46 LYS HB3 H 1.700 0.007 . 444 141 46 LYS HG2 H 1.323 0.006 . 445 141 46 LYS HG3 H 1.264 0.003 . 446 141 46 LYS HE2 H 2.924 0.000 . 447 141 46 LYS HE3 H 2.923 0.000 . 448 141 46 LYS C C 176.675 0.018 . 449 141 46 LYS CA C 56.517 0.062 . 450 141 46 LYS CB C 32.821 0.025 . 451 141 46 LYS CG C 24.911 0.046 . 452 141 46 LYS CE C 42.159 0.006 . 453 141 46 LYS N N 121.013 0.058 . 454 142 47 TYR H H 8.053 0.020 . 455 142 47 TYR HA H 4.485 0.012 . 456 142 47 TYR HB2 H 2.939 0.019 . 457 142 47 TYR HB3 H 2.993 0.014 . 458 142 47 TYR HD1 H 7.060 0.012 . 459 142 47 TYR HD2 H 7.060 0.012 . 460 142 47 TYR HE1 H 6.751 0.012 . 461 142 47 TYR HE2 H 6.751 0.012 . 462 142 47 TYR C C 175.220 0.044 . 463 142 47 TYR CA C 58.047 0.033 . 464 142 47 TYR CB C 38.983 0.045 . 465 142 47 TYR CD1 C 133.262 0.000 . 466 142 47 TYR CD2 C 133.262 0.000 . 467 142 47 TYR CE1 C 118.276 0.000 . 468 142 47 TYR CE2 C 118.276 0.000 . 469 142 47 TYR N N 121.516 0.134 . 470 143 48 LYS H H 8.211 0.009 . 471 143 48 LYS HA H 4.066 0.011 . 472 143 48 LYS HB2 H 1.651 0.000 . 473 143 48 LYS HB3 H 1.631 0.000 . 474 143 48 LYS HG2 H 1.139 0.000 . 475 143 48 LYS HG3 H 1.113 0.000 . 476 143 48 LYS HD2 H 1.386 0.008 . 477 143 48 LYS HD3 H 1.359 0.002 . 478 143 48 LYS HE2 H 2.838 0.000 . 479 143 48 LYS HE3 H 2.838 0.000 . 480 143 48 LYS C C 175.630 0.070 . 481 143 48 LYS CA C 56.693 0.042 . 482 143 48 LYS CB C 32.442 0.010 . 483 143 48 LYS CG C 24.805 0.000 . 484 143 48 LYS CD C 29.192 0.030 . 485 143 48 LYS CE C 42.388 0.000 . 486 143 48 LYS N N 121.778 0.063 . 487 144 49 THR H H 8.402 0.024 . 488 144 49 THR HA H 4.461 0.006 . 489 144 49 THR HB H 4.236 0.008 . 490 144 49 THR HG2 H 1.138 0.009 . 491 144 49 THR C C 174.217 0.014 . 492 144 49 THR CA C 61.979 0.023 . 493 144 49 THR CB C 70.579 0.024 . 494 144 49 THR CG2 C 21.949 0.032 . 495 144 49 THR N N 111.228 0.129 . 496 145 50 VAL H H 8.056 0.016 . 497 145 50 VAL HA H 4.355 0.006 . 498 145 50 VAL HB H 2.186 0.012 . 499 145 50 VAL HG1 H 0.961 0.006 . 500 145 50 VAL HG2 H 0.933 0.001 . 501 145 50 VAL C C 175.539 0.060 . 502 145 50 VAL CA C 61.475 0.026 . 503 145 50 VAL CB C 34.412 0.016 . 504 145 50 VAL CG1 C 21.164 0.015 . 505 145 50 VAL CG2 C 21.390 0.012 . 506 145 50 VAL N N 122.890 0.138 . 507 146 51 LEU H H 8.530 0.028 . 508 146 51 LEU HA H 4.327 0.007 . 509 146 51 LEU HB2 H 1.679 0.005 . 510 146 51 LEU HB3 H 1.451 0.008 . 511 146 51 LEU HG H 1.679 0.006 . 512 146 51 LEU HD1 H 0.842 0.016 . 513 146 51 LEU HD2 H 0.906 0.009 . 514 146 51 LEU C C 176.496 0.045 . 515 146 51 LEU CA C 55.654 0.055 . 516 146 51 LEU CB C 43.018 0.010 . 517 146 51 LEU CG C 27.423 0.014 . 518 146 51 LEU CD1 C 24.165 0.018 . 519 146 51 LEU CD2 C 25.098 0.014 . 520 146 51 LEU N N 125.890 0.085 . 521 147 52 CYS H H 8.887 0.008 . 522 147 52 CYS HA H 3.919 0.000 . 523 147 52 CYS HB2 H 3.321 0.000 . 524 147 52 CYS HB3 H 3.004 0.000 . 525 147 52 CYS C C 175.841 0.039 . 526 147 52 CYS CA C 60.183 0.000 . 527 147 52 CYS CB C 31.837 0.013 . 528 147 52 CYS N N 124.911 0.017 . 529 148 53 ASP H H 8.791 0.009 . 530 148 53 ASP HA H 4.314 0.012 . 531 148 53 ASP HB2 H 2.672 0.015 . 532 148 53 ASP HB3 H 2.657 0.000 . 533 148 53 ASP C C 177.653 0.009 . 534 148 53 ASP CA C 57.602 0.055 . 535 148 53 ASP CB C 40.535 0.000 . 536 148 53 ASP N N 133.072 0.060 . 537 149 54 LYS H H 8.269 0.010 . 538 149 54 LYS HA H 4.178 0.010 . 539 149 54 LYS HB2 H 2.078 0.011 . 540 149 54 LYS HB3 H 2.070 0.000 . 541 149 54 LYS HG2 H 1.676 0.004 . 542 149 54 LYS HG3 H 1.656 0.009 . 543 149 54 LYS HD2 H 1.744 0.000 . 544 149 54 LYS HD3 H 1.744 0.000 . 545 149 54 LYS HE2 H 3.059 0.000 . 546 149 54 LYS HE3 H 3.054 0.000 . 547 149 54 LYS C C 180.048 0.014 . 548 149 54 LYS CA C 58.833 0.015 . 549 149 54 LYS CB C 32.073 0.000 . 550 149 54 LYS CG C 24.718 0.010 . 551 149 54 LYS CD C 28.201 0.000 . 552 149 54 LYS CE C 42.313 0.010 . 553 149 54 LYS N N 120.741 0.038 . 554 150 55 PHE H H 9.183 0.011 . 555 150 55 PHE HA H 3.736 0.014 . 556 150 55 PHE HB2 H 2.815 0.013 . 557 150 55 PHE HB3 H 3.078 0.019 . 558 150 55 PHE HD1 H 6.688 0.015 . 559 150 55 PHE HD2 H 6.688 0.015 . 560 150 55 PHE HE1 H 7.101 0.012 . 561 150 55 PHE HE2 H 7.101 0.012 . 562 150 55 PHE C C 178.748 0.003 . 563 150 55 PHE CA C 62.074 0.035 . 564 150 55 PHE CB C 38.723 0.045 . 565 150 55 PHE CD1 C 131.018 0.000 . 566 150 55 PHE CD2 C 131.018 0.000 . 567 150 55 PHE CE1 C 133.288 0.000 . 568 150 55 PHE CE2 C 133.241 0.000 . 569 150 55 PHE N N 125.345 0.074 . 570 151 56 SER H H 8.480 0.018 . 571 151 56 SER HA H 4.303 0.012 . 572 151 56 SER HB2 H 4.047 0.009 . 573 151 56 SER HB3 H 4.016 0.022 . 574 151 56 SER C C 175.598 0.012 . 575 151 56 SER CA C 61.881 0.034 . 576 151 56 SER CB C 63.588 0.023 . 577 151 56 SER N N 114.457 0.076 . 578 152 57 MET H H 7.879 0.012 . 579 152 57 MET HA H 4.485 0.010 . 580 152 57 MET HB2 H 2.187 0.012 . 581 152 57 MET HB3 H 2.121 0.012 . 582 152 57 MET HG2 H 2.749 0.007 . 583 152 57 MET HG3 H 2.588 0.008 . 584 152 57 MET HE H 2.061 0.002 . 585 152 57 MET C C 177.930 0.002 . 586 152 57 MET CA C 57.287 0.025 . 587 152 57 MET CB C 34.109 0.100 . 588 152 57 MET CG C 32.458 0.021 . 589 152 57 MET CE C 16.942 0.018 . 590 152 57 MET N N 116.223 0.028 . 591 153 58 THR H H 7.929 0.009 . 592 153 58 THR HA H 4.644 0.010 . 593 153 58 THR HB H 4.296 0.010 . 594 153 58 THR HG2 H 1.200 0.009 . 595 153 58 THR C C 175.591 0.007 . 596 153 58 THR CA C 61.846 0.013 . 597 153 58 THR CB C 72.563 0.039 . 598 153 58 THR CG2 C 21.351 0.027 . 599 153 58 THR N N 106.178 0.031 . 600 154 59 GLY H H 8.248 0.008 . 601 154 59 GLY HA2 H 3.766 0.005 . 602 154 59 GLY HA3 H 2.697 0.010 . 603 154 59 GLY C C 171.905 0.007 . 604 154 59 GLY CA C 45.141 0.025 . 605 154 59 GLY N N 111.883 0.031 . 606 155 60 ASN H H 7.711 0.011 . 607 155 60 ASN HA H 4.702 0.001 . 608 155 60 ASN HB2 H 2.444 0.015 . 609 155 60 ASN HB3 H 2.494 0.010 . 610 155 60 ASN C C 171.914 0.005 . 611 155 60 ASN CA C 52.226 0.016 . 612 155 60 ASN CB C 41.895 0.019 . 613 155 60 ASN N N 116.767 0.020 . 614 156 61 CYS H H 8.285 0.007 . 615 156 61 CYS HA H 4.469 0.000 . 616 156 61 CYS HB2 H 2.915 0.000 . 617 156 61 CYS HB3 H 2.691 0.000 . 618 156 61 CYS C C 176.945 0.000 . 619 156 61 CYS CA C 59.184 0.000 . 620 156 61 CYS CB C 32.691 0.011 . 621 156 61 CYS N N 121.474 0.018 . 622 157 62 LYS HA H 4.114 0.007 . 623 157 62 LYS HB2 H 1.693 0.008 . 624 157 62 LYS HB3 H 1.576 0.006 . 625 157 62 LYS HG2 H 0.600 0.008 . 626 157 62 LYS HG3 H 1.097 0.010 . 627 157 62 LYS HD2 H 1.471 0.000 . 628 157 62 LYS HD3 H 1.452 0.000 . 629 157 62 LYS HE2 H 2.767 0.000 . 630 157 62 LYS HE3 H 2.767 0.000 . 631 157 62 LYS C C 176.728 0.001 . 632 157 62 LYS CA C 58.518 0.018 . 633 157 62 LYS CB C 31.909 0.031 . 634 157 62 LYS CG C 23.527 0.026 . 635 157 62 LYS CD C 29.273 0.016 . 636 157 62 LYS CE C 42.100 0.000 . 637 158 63 TYR H H 8.625 0.010 . 638 158 63 TYR HA H 4.487 0.009 . 639 158 63 TYR HB2 H 2.923 0.022 . 640 158 63 TYR HB3 H 2.970 0.020 . 641 158 63 TYR HD1 H 7.355 0.011 . 642 158 63 TYR HD2 H 7.355 0.011 . 643 158 63 TYR HE1 H 6.945 0.003 . 644 158 63 TYR HE2 H 6.945 0.003 . 645 158 63 TYR C C 177.504 0.041 . 646 158 63 TYR CA C 59.360 0.050 . 647 158 63 TYR CB C 38.055 0.036 . 648 158 63 TYR CD1 C 133.522 0.000 . 649 158 63 TYR CD2 C 133.522 0.000 . 650 158 63 TYR CE1 C 118.454 0.000 . 651 158 63 TYR CE2 C 118.454 0.000 . 652 158 63 TYR N N 120.439 0.044 . 653 159 64 GLY H H 7.907 0.007 . 654 159 64 GLY HA2 H 4.142 0.007 . 655 159 64 GLY HA3 H 4.059 0.013 . 656 159 64 GLY C C 175.855 0.000 . 657 159 64 GLY CA C 47.206 0.102 . 658 159 64 GLY N N 108.757 0.060 . 659 160 65 THR H H 8.723 0.015 . 660 160 65 THR HA H 4.133 0.008 . 661 160 65 THR HB H 4.418 0.002 . 662 160 65 THR HG2 H 1.331 0.007 . 663 160 65 THR C C 175.653 0.000 . 664 160 65 THR CA C 63.689 0.011 . 665 160 65 THR CB C 68.759 0.058 . 666 160 65 THR CG2 C 22.068 0.026 . 667 160 65 THR N N 116.582 0.000 . 668 161 66 ARG H H 8.000 0.014 . 669 161 66 ARG HA H 4.364 0.010 . 670 161 66 ARG HB2 H 2.066 0.009 . 671 161 66 ARG HB3 H 1.907 0.007 . 672 161 66 ARG HG2 H 1.716 0.008 . 673 161 66 ARG HG3 H 1.648 0.012 . 674 161 66 ARG HD2 H 3.218 0.000 . 675 161 66 ARG HD3 H 3.218 0.000 . 676 161 66 ARG C C 175.600 0.009 . 677 161 66 ARG CA C 55.542 0.011 . 678 161 66 ARG CB C 29.858 0.015 . 679 161 66 ARG CG C 27.716 0.053 . 680 161 66 ARG CD C 43.304 0.000 . 681 161 66 ARG N N 119.141 0.031 . 682 162 67 CYS H H 7.293 0.001 . 683 162 67 CYS HA H 3.677 0.000 . 684 162 67 CYS HB2 H 2.940 0.000 . 685 162 67 CYS HB3 H 2.473 0.000 . 686 162 67 CYS CA C 61.788 0.000 . 687 162 67 CYS CB C 30.619 0.001 . 688 162 67 CYS N N 123.866 0.036 . 689 163 68 GLN H H 8.311 0.015 . 690 163 68 GLN HA H 4.017 0.012 . 691 163 68 GLN HB2 H 1.633 0.012 . 692 163 68 GLN HB3 H 1.474 0.009 . 693 163 68 GLN HG2 H 1.835 0.010 . 694 163 68 GLN HG3 H 1.611 0.003 . 695 163 68 GLN HE21 H 7.154 0.014 . 696 163 68 GLN HE22 H 6.728 0.000 . 697 163 68 GLN C C 174.882 0.000 . 698 163 68 GLN CA C 56.738 0.009 . 699 163 68 GLN CB C 28.837 0.022 . 700 163 68 GLN CG C 33.294 0.016 . 701 163 68 GLN N N 125.284 0.049 . 702 163 68 GLN NE2 N 112.409 0.015 . 703 164 69 PHE H H 8.962 0.015 . 704 164 69 PHE HA H 4.933 0.012 . 705 164 69 PHE HB2 H 3.287 0.010 . 706 164 69 PHE HB3 H 3.122 0.010 . 707 164 69 PHE HD1 H 7.390 0.017 . 708 164 69 PHE HD2 H 7.390 0.017 . 709 164 69 PHE C C 174.036 0.015 . 710 164 69 PHE CA C 56.260 0.021 . 711 164 69 PHE CB C 40.012 0.030 . 712 164 69 PHE CD1 C 132.281 0.000 . 713 164 69 PHE CD2 C 132.281 0.000 . 714 164 69 PHE N N 122.858 0.054 . 715 165 70 ILE H H 8.678 0.023 . 716 165 70 ILE HA H 3.681 0.008 . 717 165 70 ILE HB H 1.612 0.007 . 718 165 70 ILE HG12 H 0.952 0.012 . 719 165 70 ILE HG13 H 1.356 0.007 . 720 165 70 ILE HG2 H 0.748 0.008 . 721 165 70 ILE HD1 H 0.643 0.008 . 722 165 70 ILE C C 176.919 0.014 . 723 165 70 ILE CA C 62.111 0.024 . 724 165 70 ILE CB C 39.506 0.012 . 725 165 70 ILE CG1 C 28.247 0.015 . 726 165 70 ILE CG2 C 17.324 0.007 . 727 165 70 ILE CD1 C 13.124 0.007 . 728 165 70 ILE N N 118.514 0.049 . 729 166 71 HIS H H 8.798 0.021 . 730 166 71 HIS HA H 4.482 0.008 . 731 166 71 HIS HB2 H 2.580 0.000 . 732 166 71 HIS HB3 H 2.581 0.001 . 733 166 71 HIS HD2 H 6.484 0.014 . 734 166 71 HIS HE1 H 7.938 0.000 . 735 166 71 HIS C C 172.940 0.005 . 736 166 71 HIS CA C 53.444 0.028 . 737 166 71 HIS CB C 27.513 0.011 . 738 166 71 HIS CD2 C 123.858 0.051 . 739 166 71 HIS CE1 C 139.916 0.072 . 740 166 71 HIS N N 128.859 0.095 . 741 167 72 LYS H H 8.217 0.030 . 742 167 72 LYS HA H 4.415 0.005 . 743 167 72 LYS HB2 H 1.755 0.010 . 744 167 72 LYS HB3 H 1.574 0.007 . 745 167 72 LYS HG2 H 1.326 0.007 . 746 167 72 LYS HG3 H 1.274 0.006 . 747 167 72 LYS HD2 H 1.636 0.000 . 748 167 72 LYS HD3 H 1.635 0.000 . 749 167 72 LYS HE2 H 2.933 0.000 . 750 167 72 LYS HE3 H 2.931 0.000 . 751 167 72 LYS C C 174.649 0.007 . 752 167 72 LYS CA C 55.811 0.021 . 753 167 72 LYS CB C 34.713 0.022 . 754 167 72 LYS CG C 24.858 0.062 . 755 167 72 LYS CD C 29.362 0.006 . 756 167 72 LYS CE C 42.096 0.000 . 757 167 72 LYS N N 125.523 0.131 . 758 168 73 ILE H H 8.482 0.020 . 759 168 73 ILE HA H 4.266 0.008 . 760 168 73 ILE HB H 1.842 0.007 . 761 168 73 ILE HG12 H 1.537 0.012 . 762 168 73 ILE HG13 H 1.224 0.012 . 763 168 73 ILE HG2 H 0.890 0.008 . 764 168 73 ILE HD1 H 0.827 0.007 . 765 168 73 ILE C C 176.323 0.019 . 766 168 73 ILE CA C 61.109 0.004 . 767 168 73 ILE CB C 38.613 0.006 . 768 168 73 ILE CG1 C 27.620 0.017 . 769 168 73 ILE CG2 C 17.577 0.007 . 770 168 73 ILE CD1 C 12.845 0.011 . 771 168 73 ILE N N 125.189 0.122 . 772 169 74 VAL H H 8.397 0.019 . 773 169 74 VAL HA H 4.140 0.010 . 774 169 74 VAL HB H 2.062 0.010 . 775 169 74 VAL HG1 H 0.912 0.008 . 776 169 74 VAL HG2 H 0.903 0.010 . 777 169 74 VAL C C 175.541 0.007 . 778 169 74 VAL CA C 62.232 0.005 . 779 169 74 VAL CB C 32.939 0.004 . 780 169 74 VAL CG1 C 20.734 0.017 . 781 169 74 VAL CG2 C 21.236 0.008 . 782 169 74 VAL N N 125.753 0.103 . 783 170 75 ASP H H 8.404 0.014 . 784 170 75 ASP HA H 4.611 0.011 . 785 170 75 ASP HB2 H 2.651 0.023 . 786 170 75 ASP HB3 H 2.676 0.010 . 787 170 75 ASP C C 176.600 0.002 . 788 170 75 ASP CA C 54.364 0.051 . 789 170 75 ASP CB C 41.495 0.003 . 790 170 75 ASP N N 124.703 0.082 . 791 171 76 GLY H H 8.387 0.013 . 792 171 76 GLY HA2 H 3.968 0.000 . 793 171 76 GLY HA3 H 3.934 0.022 . 794 171 76 GLY C C 174.001 0.008 . 795 171 76 GLY CA C 45.516 0.000 . 796 171 76 GLY N N 109.709 0.068 . 797 172 77 ASN H H 8.363 0.006 . 798 172 77 ASN HA H 4.749 0.000 . 799 172 77 ASN HB2 H 2.818 0.010 . 800 172 77 ASN HB3 H 2.715 0.011 . 801 172 77 ASN C C 174.036 0.008 . 802 172 77 ASN CA C 53.157 0.000 . 803 172 77 ASN CB C 39.286 0.037 . 804 172 77 ASN N N 118.977 0.021 . 805 173 78 ALA H H 7.851 0.014 . 806 173 78 ALA HA H 4.096 0.010 . 807 173 78 ALA HB H 1.322 0.008 . 808 173 78 ALA C C 167.457 0.000 . 809 173 78 ALA CA C 54.041 0.026 . 810 173 78 ALA CB C 20.215 0.040 . 811 173 78 ALA N N 129.537 0.034 . stop_ save_