data_50250 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of LeishIF4E-1 bound to m7GTP ; _BMRB_accession_number 50250 _BMRB_flat_file_name bmr50250.str _Entry_type original _Submission_date 2020-04-25 _Accession_date 2020-04-25 _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 Belfetmi Anissa . . 2 Leger-Abraham Melissa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 180 "13C chemical shifts" 555 "15N chemical shifts" 180 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-18 original BMRB . stop_ _Original_release_date 2020-04-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N backbone chemical shift assignments of m7GTP cap-bound Leishmania initiation factor 4E-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32519295 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Belfetmi Anissa . . 2 Leger-Abraham Melissa . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 259 _Page_last 263 _Year 2020 _Details . loop_ _Keyword 'Leishmania, translation initiation, LeishIF4E-1, NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'LeishIF4E-1/m7GTP complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Protein $entity_1 m7GTP $entity_MGP stop_ _System_molecular_weight 25000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Protein translation initiation' stop_ _Database_query_date . _Details "Leishmania' Cap-Binding protein isoform 1 (LeishIF4E-1) bound to 5' mRNA cap analog (m7GTP)." save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Cap-Binding protein' 'Translation initiation factor' stop_ _Details 'E9ADE1: LeishIF4E-1.' ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MSAPSSVPPHKMANLHKLQR AWTLWYDSPSTYNTENWEMS LVPIMTVHSVEEFFVMLRYM KPLHALRTSSQYHFFQEGVK PMWEDPANKKGGKLWVNLDI TSANGRSSNNNTSGTSAADG SAAEAKTDLDKAWENVLMAT VGEYLDCVDKKDTPTEPFVT GIVMSKRKYHNRLAVWVSDA SATDKIEALKKALTKEASLA PIASMVFTKHGEAS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 PRO 5 SER 6 SER 7 VAL 8 PRO 9 PRO 10 HIS 11 LYS 12 MET 13 ALA 14 ASN 15 LEU 16 HIS 17 LYS 18 LEU 19 GLN 20 ARG 21 ALA 22 TRP 23 THR 24 LEU 25 TRP 26 TYR 27 ASP 28 SER 29 PRO 30 SER 31 THR 32 TYR 33 ASN 34 THR 35 GLU 36 ASN 37 TRP 38 GLU 39 MET 40 SER 41 LEU 42 VAL 43 PRO 44 ILE 45 MET 46 THR 47 VAL 48 HIS 49 SER 50 VAL 51 GLU 52 GLU 53 PHE 54 PHE 55 VAL 56 MET 57 LEU 58 ARG 59 TYR 60 MET 61 LYS 62 PRO 63 LEU 64 HIS 65 ALA 66 LEU 67 ARG 68 THR 69 SER 70 SER 71 GLN 72 TYR 73 HIS 74 PHE 75 PHE 76 GLN 77 GLU 78 GLY 79 VAL 80 LYS 81 PRO 82 MET 83 TRP 84 GLU 85 ASP 86 PRO 87 ALA 88 ASN 89 LYS 90 LYS 91 GLY 92 GLY 93 LYS 94 LEU 95 TRP 96 VAL 97 ASN 98 LEU 99 ASP 100 ILE 101 THR 102 SER 103 ALA 104 ASN 105 GLY 106 ARG 107 SER 108 SER 109 ASN 110 ASN 111 ASN 112 THR 113 SER 114 GLY 115 THR 116 SER 117 ALA 118 ALA 119 ASP 120 GLY 121 SER 122 ALA 123 ALA 124 GLU 125 ALA 126 LYS 127 THR 128 ASP 129 LEU 130 ASP 131 LYS 132 ALA 133 TRP 134 GLU 135 ASN 136 VAL 137 LEU 138 MET 139 ALA 140 THR 141 VAL 142 GLY 143 GLU 144 TYR 145 LEU 146 ASP 147 CYS 148 VAL 149 ASP 150 LYS 151 LYS 152 ASP 153 THR 154 PRO 155 THR 156 GLU 157 PRO 158 PHE 159 VAL 160 THR 161 GLY 162 ILE 163 VAL 164 MET 165 SER 166 LYS 167 ARG 168 LYS 169 TYR 170 HIS 171 ASN 172 ARG 173 LEU 174 ALA 175 VAL 176 TRP 177 VAL 178 SER 179 ASP 180 ALA 181 SER 182 ALA 183 THR 184 ASP 185 LYS 186 ILE 187 GLU 188 ALA 189 LEU 190 LYS 191 LYS 192 ALA 193 LEU 194 THR 195 LYS 196 GLU 197 ALA 198 SER 199 LEU 200 ALA 201 PRO 202 ILE 203 ALA 204 SER 205 MET 206 VAL 207 PHE 208 THR 209 LYS 210 HIS 211 GLY 212 GLU 213 ALA 214 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MGP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE _BMRB_code MGP _PDB_code MGP _Molecular_mass 538.215 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PC PC P . 0 . ? O1C O1C O . 0 . ? O2C O2C O . 0 . ? O3C O3C O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 1 . ? CM7 CM7 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? H5' H5' H . 0 . ? H5'A H5'A H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HM7 HM7 H . 0 . ? HM7A HM7A H . 0 . ? HM7B HM7B H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN2A HN2A H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING PA O1A ? ? DOUB PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O3A PB ? ? SING O5' C5' ? ? SING PB O1B ? ? DOUB PB O2B ? ? SING PB O3B ? ? SING O3B PC ? ? SING PC O1C ? ? DOUB PC O2C ? ? SING PC O3C ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'A ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 CM7 ? ? SING N7 C5 ? ? SING CM7 HM7 ? ? SING CM7 HM7A ? ? SING CM7 HM7B ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN2 ? ? SING N2 HN2A ? ? SING N3 C4 ? ? SING O1A H16 ? ? SING O1B H17 ? ? SING O1C H18 ? ? SING O3C H19 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Leishmania major' 5664 Eukaryota . Leishmania major LMJF_27_1620 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $entity_1 'recombinant technology' . Escherichia coli 'E. coli BL21(DE3)' plasmid pHis 'Hexahistidine followed by Tobacco Etch Virus (Tev) protease and LeishIF4E-1' 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_1 400 uM '[U-100% 13C; U-100% 15N]' 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Selective-Labeling_LeishIF4-1/m7GTP: Ala' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N]-Ala 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Tryptophan mutant: W83A' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-100% 13C; U-100% 15N]' 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ILV_LeishIF4-1/m7GTP loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-2H; U-15N; U-13; ILV 13C/1H]' 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'Selective-Labeling_LeishIF4-1/m7GTP: His' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N]-His 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'Selective-Labeling_LeishIF4-1/m7GTP: Leu' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N]-Leu 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'Selective-Labeling_LeishIF4-1/m7GTP: Lys' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N]-Lys 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details 'Selective-Labeling_LeishIF4-1/m7GTP: Gly' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N]-Gly 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details 'Selective-Labeling_LeishIF4-1/m7GTP: Thr' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM [U-15N]-Thr 7-Methyl-GTP 400 uM 'natural abundance' NaH2PO4/Na2HPO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRFAM-SPARKY _Version 1.3 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.0 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRDraw _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HCCONH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_8 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_9 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-15N_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . 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 0 external indirect . . . 0.251 DSS H 1 'methyl protons' ppm 0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACO' '3D HNCACB' '3D HNCO' 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 Protein _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 SER H H 8.238 0.002 . 2 2 2 SER C C 173.588 0.023 . 3 2 2 SER CA C 57.551 0.013 . 4 2 2 SER CB C 63.254 0.041 . 5 2 2 SER N N 116.687 0.048 . 6 3 3 ALA H H 8.247 0.001 . 7 3 3 ALA C C 175.476 0.000 . 8 3 3 ALA CA C 49.919 0.000 . 9 3 3 ALA CB C 17.334 0.000 . 10 3 3 ALA N N 126.635 0.013 . 11 4 4 PRO C C 176.971 0.013 . 12 4 4 PRO CA C 62.583 0.000 . 13 4 4 PRO CB C 29.560 1.531 . 14 5 5 SER H H 8.346 0.056 . 15 5 5 SER C C 174.584 0.047 . 16 5 5 SER CA C 57.663 0.000 . 17 5 5 SER CB C 63.251 0.031 . 18 5 5 SER N N 115.841 0.667 . 19 6 6 SER H H 8.305 0.001 . 20 6 6 SER C C 173.939 0.000 . 21 6 6 SER CA C 57.607 0.016 . 22 6 6 SER CB C 63.198 0.015 . 23 6 6 SER N N 117.682 0.017 . 24 7 7 VAL H H 8.072 0.002 . 25 7 7 VAL CA C 59.135 0.000 . 26 7 7 VAL CB C 31.715 0.000 . 27 7 7 VAL N N 123.076 0.014 . 28 9 9 PRO C C 177.082 0.000 . 29 9 9 PRO CA C 62.667 0.000 . 30 9 9 PRO CB C 30.580 0.000 . 31 10 10 HIS H H 8.218 0.003 . 32 10 10 HIS C C 175.649 0.000 . 33 10 10 HIS CA C 55.858 0.000 . 34 10 10 HIS CB C 29.435 0.000 . 35 10 10 HIS N N 118.303 0.021 . 36 11 11 LYS H H 8.140 0.003 . 37 11 11 LYS C C 176.763 0.000 . 38 11 11 LYS CA C 56.179 0.039 . 39 11 11 LYS CB C 31.966 0.000 . 40 11 11 LYS N N 121.553 0.000 . 41 12 12 MET H H 8.470 0.004 . 42 12 12 MET C C 176.154 0.029 . 43 12 12 MET CA C 55.051 0.000 . 44 12 12 MET CB C 31.717 0.000 . 45 12 12 MET N N 120.029 0.023 . 46 13 13 ALA H H 8.066 0.004 . 47 13 13 ALA C C 174.421 0.297 . 48 13 13 ALA CA C 52.596 0.000 . 49 13 13 ALA CB C 18.180 0.049 . 50 13 13 ALA N N 123.050 0.036 . 51 14 14 ASN H H 8.260 0.003 . 52 14 14 ASN C C 174.291 0.033 . 53 14 14 ASN CA C 52.541 0.028 . 54 14 14 ASN CB C 38.042 0.005 . 55 14 14 ASN N N 115.805 0.063 . 56 15 15 LEU H H 7.740 0.002 . 57 15 15 LEU C C 176.267 0.000 . 58 15 15 LEU CA C 54.287 0.000 . 59 15 15 LEU CB C 41.786 0.000 . 60 15 15 LEU N N 120.961 0.040 . 61 16 16 HIS C C 176.021 0.000 . 62 16 16 HIS CA C 53.589 0.000 . 63 17 17 LYS H H 8.284 0.003 . 64 17 17 LYS C C 176.361 0.028 . 65 17 17 LYS CA C 56.188 0.000 . 66 17 17 LYS CB C 32.421 0.043 . 67 17 17 LYS N N 121.760 0.012 . 68 18 18 LEU H H 7.983 0.002 . 69 18 18 LEU C C 177.715 0.037 . 70 18 18 LEU CA C 56.278 0.000 . 71 18 18 LEU CB C 41.636 0.016 . 72 18 18 LEU N N 123.202 0.026 . 73 19 19 GLN H H 9.267 0.001 . 74 19 19 GLN C C 176.218 0.002 . 75 19 19 GLN CA C 58.427 0.004 . 76 19 19 GLN CB C 28.255 0.004 . 77 19 19 GLN N N 123.277 0.014 . 78 20 20 ARG H H 8.580 0.001 . 79 20 20 ARG C C 172.181 0.027 . 80 20 20 ARG CA C 53.451 0.015 . 81 20 20 ARG CB C 33.029 0.011 . 82 20 20 ARG N N 116.806 0.070 . 83 21 21 ALA H H 7.705 0.001 . 84 21 21 ALA C C 177.518 0.027 . 85 21 21 ALA CA C 49.535 0.011 . 86 21 21 ALA CB C 19.772 0.008 . 87 21 21 ALA N N 117.918 0.017 . 88 22 22 TRP H H 7.830 0.001 . 89 22 22 TRP C C 174.222 0.033 . 90 22 22 TRP CA C 55.843 0.002 . 91 22 22 TRP CB C 34.299 0.006 . 92 22 22 TRP N N 117.627 0.063 . 93 23 23 THR H H 9.425 0.001 . 94 23 23 THR C C 172.192 0.026 . 95 23 23 THR CA C 61.124 0.007 . 96 23 23 THR CB C 71.166 0.012 . 97 23 23 THR N N 119.334 0.016 . 98 24 24 LEU H H 8.843 0.002 . 99 24 24 LEU C C 174.493 0.038 . 100 24 24 LEU CA C 53.295 0.032 . 101 24 24 LEU CB C 43.210 0.000 . 102 24 24 LEU N N 127.158 0.041 . 103 25 25 TRP H H 10.725 0.002 . 104 25 25 TRP C C 175.769 0.000 . 105 25 25 TRP CA C 54.492 0.012 . 106 25 25 TRP CB C 30.873 0.014 . 107 25 25 TRP N N 127.740 0.044 . 108 26 26 TYR H H 9.609 0.004 . 109 26 26 TYR C C 173.581 0.000 . 110 26 26 TYR CA C 55.722 0.463 . 111 26 26 TYR CB C 43.412 0.000 . 112 26 26 TYR N N 123.236 0.056 . 113 27 27 ASP H H 8.291 0.002 . 114 27 27 ASP CA C 49.070 4.195 . 115 27 27 ASP CB C 45.044 0.000 . 116 27 27 ASP N N 121.406 0.055 . 117 28 28 SER H H 8.438 0.001 . 118 28 28 SER C C 174.204 0.000 . 119 28 28 SER CA C 55.975 0.000 . 120 28 28 SER CB C 63.946 0.000 . 121 28 28 SER N N 115.687 0.038 . 122 30 30 SER C C 175.088 0.000 . 123 30 30 SER CA C 59.365 0.000 . 124 31 31 THR H H 7.994 0.002 . 125 31 31 THR C C 174.896 0.000 . 126 31 31 THR CA C 61.239 0.000 . 127 31 31 THR CB C 68.503 0.000 . 128 31 31 THR N N 113.010 0.034 . 129 32 32 TYR H H 7.342 0.001 . 130 32 32 TYR C C 174.465 0.000 . 131 32 32 TYR CA C 58.662 0.000 . 132 32 32 TYR CB C 38.219 0.000 . 133 32 32 TYR N N 122.306 0.061 . 134 33 33 ASN C C 174.314 0.000 . 135 33 33 ASN CA C 51.588 0.000 . 136 33 33 ASN CB C 39.417 0.000 . 137 34 34 THR H H 8.171 0.002 . 138 34 34 THR C C 175.111 0.045 . 139 34 34 THR CA C 62.802 0.049 . 140 34 34 THR CB C 68.608 0.004 . 141 34 34 THR N N 114.752 0.036 . 142 35 35 GLU H H 8.136 0.003 . 143 35 35 GLU C C 176.578 0.023 . 144 35 35 GLU CA C 56.861 0.005 . 145 35 35 GLU CB C 29.596 0.089 . 146 35 35 GLU N N 120.286 0.039 . 147 36 36 ASN H H 7.693 0.003 . 148 36 36 ASN C C 174.333 0.027 . 149 36 36 ASN CA C 51.855 0.006 . 150 36 36 ASN CB C 38.680 0.001 . 151 36 36 ASN N N 117.502 0.033 . 152 37 37 TRP H H 8.757 0.004 . 153 37 37 TRP C C 177.577 0.000 . 154 37 37 TRP CA C 61.428 0.000 . 155 37 37 TRP N N 126.262 0.079 . 156 38 38 GLU C C 176.296 0.046 . 157 39 39 MET H H 8.080 0.001 . 158 39 39 MET C C 175.002 0.054 . 159 39 39 MET CA C 53.566 0.036 . 160 39 39 MET CB C 40.859 0.010 . 161 39 39 MET N N 120.555 0.039 . 162 40 40 SER H H 7.921 0.056 . 163 40 40 SER C C 172.889 0.285 . 164 40 40 SER CA C 58.092 0.317 . 165 40 40 SER N N 113.910 0.757 . 166 42 42 VAL H H 9.373 0.003 . 167 42 42 VAL C C 174.566 0.000 . 168 42 42 VAL CB C 33.687 0.000 . 169 42 42 VAL N N 124.075 0.044 . 170 43 43 PRO C C 176.484 0.000 . 171 43 43 PRO CA C 61.644 0.000 . 172 43 43 PRO CB C 28.505 0.000 . 173 44 44 ILE H H 9.681 0.002 . 174 44 44 ILE C C 176.372 0.000 . 175 44 44 ILE CA C 60.904 0.000 . 176 44 44 ILE CB C 37.199 0.000 . 177 44 44 ILE N N 125.005 0.066 . 178 45 45 MET H H 7.281 0.002 . 179 45 45 MET C C 172.791 0.035 . 180 45 45 MET CA C 55.365 0.009 . 181 45 45 MET CB C 35.177 0.016 . 182 45 45 MET N N 113.186 0.030 . 183 46 46 THR H H 8.699 0.002 . 184 46 46 THR C C 173.211 0.020 . 185 46 46 THR CA C 60.804 0.019 . 186 46 46 THR CB C 69.730 0.003 . 187 46 46 THR N N 120.620 0.012 . 188 47 47 VAL H H 9.679 0.002 . 189 47 47 VAL C C 175.020 0.025 . 190 47 47 VAL CA C 58.742 0.010 . 191 47 47 VAL CB C 33.815 0.054 . 192 47 47 VAL N N 119.538 0.061 . 193 48 48 HIS H H 9.487 0.005 . 194 48 48 HIS C C 174.311 0.028 . 195 48 48 HIS CA C 54.883 0.038 . 196 48 48 HIS CB C 29.785 0.019 . 197 48 48 HIS N N 117.101 0.087 . 198 49 49 SER H H 7.888 0.001 . 199 49 49 SER C C 173.968 0.039 . 200 49 49 SER CA C 55.373 0.002 . 201 49 49 SER CB C 66.779 0.006 . 202 49 49 SER N N 112.940 0.018 . 203 50 50 VAL H H 9.194 0.004 . 204 50 50 VAL C C 177.024 0.027 . 205 50 50 VAL CA C 66.251 0.007 . 206 50 50 VAL CB C 31.127 0.048 . 207 50 50 VAL N N 122.920 0.020 . 208 51 51 GLU H H 9.264 0.007 . 209 51 51 GLU C C 180.227 0.000 . 210 51 51 GLU CA C 60.738 0.000 . 211 51 51 GLU CB C 27.575 0.000 . 212 51 51 GLU N N 119.248 0.028 . 213 52 52 GLU H H 8.018 0.005 . 214 52 52 GLU C C 178.320 0.041 . 215 52 52 GLU CA C 58.508 0.006 . 216 52 52 GLU CB C 29.707 0.021 . 217 52 52 GLU N N 117.914 0.040 . 218 53 53 PHE H H 8.402 0.002 . 219 53 53 PHE C C 175.805 0.030 . 220 53 53 PHE CA C 61.192 0.000 . 221 53 53 PHE CB C 37.484 0.129 . 222 53 53 PHE N N 121.628 0.025 . 223 54 54 PHE H H 8.298 0.002 . 224 54 54 PHE C C 179.364 0.015 . 225 54 54 PHE CA C 56.879 4.596 . 226 54 54 PHE CB C 36.654 0.513 . 227 54 54 PHE N N 116.964 0.043 . 228 55 55 VAL H H 7.687 0.003 . 229 55 55 VAL C C 178.063 0.029 . 230 55 55 VAL CA C 66.484 0.000 . 231 55 55 VAL CB C 30.154 0.000 . 232 55 55 VAL N N 121.993 0.040 . 233 56 56 MET H H 8.123 0.003 . 234 56 56 MET C C 178.211 0.000 . 235 56 56 MET CA C 58.806 0.000 . 236 56 56 MET CB C 31.971 0.010 . 237 56 56 MET N N 121.316 0.035 . 238 57 57 LEU H H 7.677 0.003 . 239 57 57 LEU C C 178.867 0.000 . 240 57 57 LEU CA C 56.993 0.000 . 241 57 57 LEU CB C 40.328 0.000 . 242 57 57 LEU N N 115.757 0.058 . 243 58 58 ARG H H 7.388 0.002 . 244 58 58 ARG C C 177.366 0.000 . 245 58 58 ARG CA C 57.180 0.000 . 246 58 58 ARG CB C 29.225 0.000 . 247 58 58 ARG N N 116.290 0.038 . 248 59 59 TYR H H 7.805 0.006 . 249 59 59 TYR CA C 58.504 0.000 . 250 59 59 TYR CB C 38.709 0.000 . 251 59 59 TYR N N 118.623 0.036 . 252 60 60 MET CA C 55.357 0.000 . 253 62 62 PRO CA C 62.885 0.000 . 254 62 62 PRO CB C 31.314 0.000 . 255 63 63 LEU CA C 58.506 0.000 . 256 64 64 HIS CA C 57.901 0.000 . 257 64 64 HIS CB C 27.468 0.000 . 258 65 65 ALA H H 7.530 0.003 . 259 65 65 ALA C C 177.660 0.000 . 260 65 65 ALA CA C 50.826 0.030 . 261 65 65 ALA CB C 18.816 0.040 . 262 65 65 ALA N N 121.768 0.016 . 263 66 66 LEU H H 7.156 0.002 . 264 66 66 LEU C C 177.371 0.000 . 265 66 66 LEU CA C 54.333 0.000 . 266 66 66 LEU CB C 41.442 0.000 . 267 66 66 LEU N N 120.028 0.025 . 268 67 67 ARG H H 8.736 0.002 . 269 67 67 ARG C C 177.520 0.000 . 270 67 67 ARG CA C 54.950 0.000 . 271 67 67 ARG CB C 30.058 0.000 . 272 67 67 ARG N N 122.024 0.024 . 273 68 68 THR C C 174.891 0.000 . 274 69 69 SER H H 8.360 0.001 . 275 69 69 SER C C 175.064 0.000 . 276 69 69 SER CA C 58.162 0.000 . 277 69 69 SER CB C 63.397 0.000 . 278 69 69 SER N N 118.004 0.000 . 279 70 70 SER CA C 57.694 0.000 . 280 70 70 SER CB C 63.541 0.000 . 281 71 71 GLN H H 8.011 0.001 . 282 71 71 GLN C C 174.306 0.000 . 283 71 71 GLN CA C 58.619 0.000 . 284 71 71 GLN CB C 33.249 0.000 . 285 71 71 GLN N N 121.075 0.071 . 286 72 72 TYR C C 175.051 0.000 . 287 73 73 HIS H H 9.388 0.004 . 288 73 73 HIS C C 175.211 0.000 . 289 73 73 HIS CA C 52.951 0.004 . 290 73 73 HIS CB C 32.565 0.000 . 291 73 73 HIS N N 118.708 0.000 . 292 74 74 PHE H H 10.548 0.004 . 293 74 74 PHE C C 172.959 0.026 . 294 74 74 PHE CA C 56.694 0.005 . 295 74 74 PHE CB C 40.353 0.035 . 296 74 74 PHE N N 129.892 0.038 . 297 75 75 PHE H H 9.038 0.002 . 298 75 75 PHE C C 175.540 0.000 . 299 75 75 PHE CB C 45.444 0.000 . 300 75 75 PHE N N 125.339 0.013 . 301 76 76 GLN H H 8.052 0.002 . 302 76 76 GLN C C 175.028 0.025 . 303 76 76 GLN CA C 55.043 0.000 . 304 76 76 GLN CB C 27.084 0.000 . 305 76 76 GLN N N 125.216 0.057 . 306 77 77 GLU H H 8.648 0.001 . 307 77 77 GLU C C 177.076 0.033 . 308 77 77 GLU CA C 57.457 0.004 . 309 77 77 GLU CB C 28.204 0.000 . 310 77 77 GLU N N 128.322 0.018 . 311 78 78 GLY H H 9.103 0.003 . 312 78 78 GLY C C 173.694 0.025 . 313 78 78 GLY CA C 44.234 0.071 . 314 78 78 GLY N N 115.940 0.023 . 315 79 79 VAL H H 8.408 0.001 . 316 79 79 VAL C C 175.714 0.036 . 317 79 79 VAL CA C 60.952 0.007 . 318 79 79 VAL CB C 31.452 0.000 . 319 79 79 VAL N N 123.161 0.027 . 320 80 80 LYS H H 8.822 0.002 . 321 80 80 LYS C C 176.094 0.000 . 322 80 80 LYS CA C 53.988 0.000 . 323 80 80 LYS CB C 31.551 0.000 . 324 80 80 LYS N N 129.022 0.025 . 325 82 82 MET H H 6.562 0.002 . 326 82 82 MET C C 176.799 0.000 . 327 82 82 MET CA C 55.782 2.167 . 328 82 82 MET N N 117.903 0.039 . 329 83 83 TRP H H 7.498 0.001 . 330 83 83 TRP CA C 55.654 0.000 . 331 83 83 TRP N N 115.571 0.005 . 332 84 84 GLU C C 177.609 0.000 . 333 84 84 GLU CA C 57.835 0.000 . 334 84 84 GLU CB C 27.988 0.000 . 335 85 85 ASP H H 7.443 0.001 . 336 85 85 ASP C C 176.020 0.000 . 337 85 85 ASP CA C 52.630 0.000 . 338 85 85 ASP CB C 44.392 0.000 . 339 85 85 ASP N N 122.608 0.015 . 340 86 86 PRO C C 177.957 0.029 . 341 86 86 PRO CA C 65.171 0.000 . 342 86 86 PRO CB C 31.392 0.000 . 343 87 87 ALA H H 9.585 0.003 . 344 87 87 ALA C C 179.366 0.041 . 345 87 87 ALA CA C 53.521 0.024 . 346 87 87 ALA CB C 18.697 0.003 . 347 87 87 ALA N N 118.611 0.014 . 348 88 88 ASN H H 8.348 0.002 . 349 88 88 ASN C C 177.907 0.003 . 350 88 88 ASN CA C 52.952 0.020 . 351 88 88 ASN CB C 40.484 0.004 . 352 88 88 ASN N N 111.838 0.050 . 353 89 89 LYS H H 7.554 0.002 . 354 89 89 LYS C C 177.772 0.030 . 355 89 89 LYS CA C 59.915 0.053 . 356 89 89 LYS CB C 32.303 0.021 . 357 89 89 LYS N N 120.805 0.077 . 358 90 90 LYS H H 8.744 0.001 . 359 90 90 LYS C C 177.420 0.028 . 360 90 90 LYS CA C 55.049 0.002 . 361 90 90 LYS CB C 30.477 0.048 . 362 90 90 LYS N N 118.282 0.013 . 363 91 91 GLY H H 8.293 0.001 . 364 91 91 GLY C C 173.793 0.026 . 365 91 91 GLY CA C 44.147 0.088 . 366 91 91 GLY N N 108.730 0.022 . 367 92 92 GLY H H 7.385 0.002 . 368 92 92 GLY C C 175.730 0.000 . 369 92 92 GLY CA C 43.800 0.051 . 370 92 92 GLY N N 107.080 0.030 . 371 93 93 LYS H H 7.930 0.008 . 372 93 93 LYS C C 172.548 0.029 . 373 93 93 LYS CA C 52.028 0.000 . 374 93 93 LYS CB C 34.853 0.044 . 375 93 93 LYS N N 115.504 0.037 . 376 94 94 LEU H H 9.337 0.002 . 377 94 94 LEU C C 175.195 0.001 . 378 94 94 LEU CA C 52.076 0.006 . 379 94 94 LEU CB C 44.130 0.040 . 380 94 94 LEU N N 126.277 0.019 . 381 95 95 TRP H H 9.784 0.005 . 382 95 95 TRP C C 173.543 0.041 . 383 95 95 TRP CA C 53.841 0.004 . 384 95 95 TRP CB C 33.145 0.055 . 385 95 95 TRP N N 124.834 0.040 . 386 96 96 VAL H H 9.157 0.005 . 387 96 96 VAL C C 172.676 0.019 . 388 96 96 VAL CA C 59.006 0.060 . 389 96 96 VAL CB C 34.206 0.015 . 390 96 96 VAL N N 116.100 0.031 . 391 97 97 ASN H H 8.772 0.002 . 392 97 97 ASN C C 175.154 0.026 . 393 97 97 ASN CA C 51.637 0.003 . 394 97 97 ASN CB C 37.659 0.037 . 395 97 97 ASN N N 125.652 0.049 . 396 98 98 LEU H H 9.212 0.002 . 397 98 98 LEU C C 175.896 0.038 . 398 98 98 LEU CA C 53.314 0.001 . 399 98 98 LEU CB C 41.602 0.024 . 400 98 98 LEU N N 124.801 0.098 . 401 99 99 ASP H H 8.526 0.003 . 402 99 99 ASP C C 176.105 0.055 . 403 99 99 ASP CA C 53.870 0.008 . 404 99 99 ASP CB C 41.015 0.013 . 405 99 99 ASP N N 122.656 0.040 . 406 100 100 ILE H H 8.214 0.002 . 407 100 100 ILE C C 176.520 0.000 . 408 100 100 ILE CA C 60.787 0.000 . 409 100 100 ILE CB C 37.905 0.000 . 410 100 100 ILE N N 119.782 0.037 . 411 101 101 THR H H 8.384 0.001 . 412 101 101 THR C C 176.480 0.000 . 413 101 101 THR CA C 61.324 0.000 . 414 101 101 THR CB C 69.488 0.016 . 415 101 101 THR N N 117.705 0.051 . 416 102 102 SER H H 8.397 0.003 . 417 102 102 SER C C 174.443 0.000 . 418 102 102 SER CA C 57.701 0.009 . 419 102 102 SER CB C 63.281 0.000 . 420 102 102 SER N N 117.903 0.053 . 421 103 103 ALA H H 8.416 0.002 . 422 103 103 ALA C C 177.592 0.000 . 423 103 103 ALA CA C 52.264 0.004 . 424 103 103 ALA CB C 18.213 0.026 . 425 103 103 ALA N N 125.779 0.019 . 426 104 104 ASN H H 8.353 0.002 . 427 104 104 ASN C C 175.779 0.038 . 428 104 104 ASN CA C 52.841 0.027 . 429 104 104 ASN CB C 38.188 0.007 . 430 104 104 ASN N N 117.086 0.092 . 431 105 105 GLY H H 8.325 0.002 . 432 105 105 GLY C C 174.209 0.028 . 433 105 105 GLY CA C 44.922 0.019 . 434 105 105 GLY N N 108.940 0.024 . 435 106 106 ARG H H 8.102 0.146 . 436 106 106 ARG C C 176.514 0.000 . 437 106 106 ARG CA C 55.498 0.002 . 438 106 106 ARG CB C 29.733 0.102 . 439 106 106 ARG N N 120.369 0.023 . 440 107 107 SER H H 8.442 0.001 . 441 107 107 SER C C 174.669 0.000 . 442 107 107 SER CA C 57.767 0.003 . 443 107 107 SER CB C 63.251 0.000 . 444 107 107 SER N N 116.873 0.034 . 445 108 108 SER H H 8.448 0.012 . 446 108 108 SER C C 174.227 0.000 . 447 108 108 SER CA C 54.970 0.000 . 448 108 108 SER CB C 66.787 3.578 . 449 108 108 SER N N 121.925 0.110 . 450 109 109 ASN H H 8.440 0.004 . 451 109 109 ASN C C 174.748 0.000 . 452 109 109 ASN CA C 52.788 0.000 . 453 109 109 ASN CB C 38.291 0.000 . 454 109 109 ASN N N 120.124 0.102 . 455 110 110 ASN H H 8.389 0.001 . 456 110 110 ASN C C 174.859 0.000 . 457 110 110 ASN CA C 52.876 0.000 . 458 110 110 ASN CB C 38.327 0.000 . 459 110 110 ASN N N 118.720 0.062 . 460 111 111 ASN H H 8.442 0.001 . 461 111 111 ASN C C 175.574 0.000 . 462 111 111 ASN CA C 52.923 0.014 . 463 111 111 ASN CB C 38.101 0.003 . 464 111 111 ASN N N 118.945 0.018 . 465 112 112 THR H H 8.204 0.001 . 466 112 112 THR C C 174.922 0.000 . 467 112 112 THR CA C 61.403 0.000 . 468 112 112 THR CB C 69.103 0.000 . 469 112 112 THR N N 113.830 0.054 . 470 113 113 SER H H 8.382 0.001 . 471 113 113 SER C C 175.044 0.027 . 472 113 113 SER CA C 58.002 0.000 . 473 113 113 SER CB C 63.273 0.059 . 474 113 113 SER N N 117.672 0.025 . 475 114 114 GLY H H 8.428 0.001 . 476 114 114 GLY C C 174.414 0.037 . 477 114 114 GLY CA C 44.901 0.068 . 478 114 114 GLY N N 110.685 0.042 . 479 115 115 THR H H 8.090 0.001 . 480 115 115 THR C C 174.694 0.035 . 481 115 115 THR CA C 61.127 0.000 . 482 115 115 THR CB C 69.433 0.078 . 483 115 115 THR N N 113.262 0.007 . 484 116 116 SER H H 8.400 0.002 . 485 116 116 SER C C 174.358 0.034 . 486 116 116 SER CA C 57.664 0.023 . 487 116 116 SER CB C 63.293 0.025 . 488 116 116 SER N N 118.006 0.061 . 489 117 117 ALA H H 8.378 0.001 . 490 117 117 ALA C C 177.749 0.037 . 491 117 117 ALA CA C 52.005 0.000 . 492 117 117 ALA CB C 18.296 0.000 . 493 117 117 ALA N N 125.886 0.030 . 494 118 118 ALA H H 8.275 0.001 . 495 118 118 ALA C C 177.656 0.033 . 496 118 118 ALA CA C 52.106 0.015 . 497 118 118 ALA CB C 18.136 0.038 . 498 118 118 ALA N N 122.810 0.102 . 499 119 119 ASP H H 8.141 0.001 . 500 119 119 ASP C C 176.997 0.035 . 501 119 119 ASP CA C 53.693 0.001 . 502 119 119 ASP CB C 40.439 0.004 . 503 119 119 ASP N N 118.657 0.010 . 504 120 120 GLY H H 8.316 0.001 . 505 120 120 GLY C C 174.658 0.025 . 506 120 120 GLY CA C 45.029 0.105 . 507 120 120 GLY N N 109.368 0.031 . 508 121 121 SER H H 8.260 0.002 . 509 121 121 SER C C 174.517 0.118 . 510 121 121 SER CA C 58.209 0.003 . 511 121 121 SER CB C 63.275 0.089 . 512 121 121 SER N N 116.004 0.084 . 513 122 122 ALA H H 8.291 0.001 . 514 122 122 ALA C C 177.743 0.028 . 515 122 122 ALA CA C 52.105 0.000 . 516 122 122 ALA CB C 18.166 0.000 . 517 122 122 ALA N N 125.397 0.014 . 518 123 123 ALA H H 8.149 0.001 . 519 123 123 ALA C C 177.964 0.038 . 520 123 123 ALA CA C 52.227 0.007 . 521 123 123 ALA CB C 18.202 0.025 . 522 123 123 ALA N N 122.527 0.015 . 523 124 124 GLU H H 8.208 0.001 . 524 124 124 GLU C C 175.988 0.033 . 525 124 124 GLU CA C 55.727 0.002 . 526 124 124 GLU CB C 29.228 0.079 . 527 124 124 GLU N N 118.936 0.006 . 528 125 125 ALA H H 8.054 0.001 . 529 125 125 ALA C C 177.159 0.022 . 530 125 125 ALA CA C 51.705 0.050 . 531 125 125 ALA CB C 18.493 0.000 . 532 125 125 ALA N N 124.603 0.068 . 533 126 126 LYS H H 8.121 0.002 . 534 126 126 LYS C C 177.286 0.044 . 535 126 126 LYS CA C 55.671 0.008 . 536 126 126 LYS CB C 32.806 0.026 . 537 126 126 LYS N N 119.760 0.019 . 538 127 127 THR H H 9.332 0.002 . 539 127 127 THR C C 175.527 0.016 . 540 127 127 THR CA C 60.216 0.003 . 541 127 127 THR CB C 71.233 0.003 . 542 127 127 THR N N 115.246 0.043 . 543 128 128 ASP H H 8.907 0.003 . 544 128 128 ASP C C 178.825 0.038 . 545 128 128 ASP CA C 56.808 0.016 . 546 128 128 ASP CB C 39.320 0.021 . 547 128 128 ASP N N 120.681 0.017 . 548 129 129 LEU H H 8.233 0.005 . 549 129 129 LEU C C 177.743 0.037 . 550 129 129 LEU CA C 57.378 0.052 . 551 129 129 LEU CB C 40.616 0.000 . 552 129 129 LEU N N 122.478 0.068 . 553 130 130 ASP H H 7.572 0.001 . 554 130 130 ASP C C 178.898 0.032 . 555 130 130 ASP CB C 40.570 0.049 . 556 130 130 ASP N N 118.009 0.018 . 557 131 131 LYS H H 8.108 0.002 . 558 131 131 LYS C C 178.109 0.000 . 559 131 131 LYS CA C 58.436 0.000 . 560 131 131 LYS CB C 31.206 0.000 . 561 131 131 LYS N N 118.205 0.032 . 562 132 132 ALA H H 8.067 0.003 . 563 132 132 ALA C C 175.434 0.000 . 564 132 132 ALA CA C 53.718 1.080 . 565 132 132 ALA CB C 17.101 0.092 . 566 132 132 ALA N N 122.210 0.062 . 567 133 133 TRP H H 8.019 0.004 . 568 133 133 TRP C C 176.073 0.000 . 569 133 133 TRP CA C 58.516 0.000 . 570 133 133 TRP CB C 30.906 1.098 . 571 133 133 TRP N N 118.011 0.057 . 572 134 134 GLU H H 8.240 0.005 . 573 134 134 GLU C C 178.527 0.059 . 574 134 134 GLU CA C 59.590 0.036 . 575 134 134 GLU CB C 28.206 0.025 . 576 134 134 GLU N N 117.066 0.046 . 577 135 135 ASN H H 8.596 0.002 . 578 135 135 ASN C C 179.306 0.033 . 579 135 135 ASN CA C 55.581 0.000 . 580 135 135 ASN CB C 37.304 0.000 . 581 135 135 ASN N N 117.556 0.046 . 582 136 136 VAL H H 8.499 0.001 . 583 136 136 VAL C C 178.873 0.022 . 584 136 136 VAL CA C 66.197 0.000 . 585 136 136 VAL CB C 30.077 0.000 . 586 136 136 VAL N N 121.337 0.044 . 587 137 137 LEU H H 8.279 0.003 . 588 137 137 LEU CA C 57.865 0.000 . 589 137 137 LEU CB C 40.082 0.049 . 590 137 137 LEU N N 124.185 0.067 . 591 138 138 MET H H 8.226 0.002 . 592 138 138 MET C C 177.592 0.000 . 593 138 138 MET CA C 58.325 0.037 . 594 138 138 MET N N 118.239 0.017 . 595 139 139 ALA H H 7.676 0.006 . 596 139 139 ALA C C 177.966 0.184 . 597 139 139 ALA CA C 52.768 0.011 . 598 139 139 ALA CB C 17.672 0.006 . 599 139 139 ALA N N 120.616 0.032 . 600 140 140 THR H H 7.623 0.002 . 601 140 140 THR CA C 66.496 0.000 . 602 140 140 THR CB C 67.312 0.058 . 603 140 140 THR N N 115.242 0.094 . 604 141 141 VAL H H 7.552 0.004 . 605 141 141 VAL C C 178.593 0.022 . 606 141 141 VAL CA C 62.980 0.022 . 607 141 141 VAL CB C 29.328 0.043 . 608 141 141 VAL N N 113.412 0.049 . 609 142 142 GLY H H 7.873 0.003 . 610 142 142 GLY C C 172.354 0.022 . 611 142 142 GLY CA C 44.565 0.068 . 612 142 142 GLY N N 108.144 0.033 . 613 143 143 GLU H H 7.717 0.490 . 614 143 143 GLU C C 176.486 0.000 . 615 143 143 GLU CA C 55.770 0.016 . 616 143 143 GLU CB C 25.339 2.032 . 617 143 143 GLU N N 114.158 0.644 . 618 144 144 TYR H H 8.365 0.001 . 619 144 144 TYR C C 175.430 0.017 . 620 144 144 TYR CA C 56.335 0.000 . 621 144 144 TYR CB C 36.591 0.000 . 622 144 144 TYR N N 113.572 0.015 . 623 145 145 LEU H H 7.835 0.003 . 624 145 145 LEU C C 175.196 0.026 . 625 145 145 LEU CA C 55.500 0.000 . 626 145 145 LEU CB C 40.453 0.000 . 627 145 145 LEU N N 121.694 0.051 . 628 146 146 ASP H H 7.704 0.002 . 629 146 146 ASP C C 175.487 0.026 . 630 146 146 ASP CA C 52.590 0.035 . 631 146 146 ASP CB C 41.347 0.025 . 632 146 146 ASP N N 113.616 0.034 . 633 147 147 CYS H H 8.018 0.001 . 634 147 147 CYS C C 174.390 0.028 . 635 147 147 CYS CA C 57.511 0.007 . 636 147 147 CYS CB C 29.725 0.000 . 637 147 147 CYS N N 118.324 0.024 . 638 148 148 VAL H H 8.313 0.003 . 639 148 148 VAL C C 175.690 0.022 . 640 148 148 VAL CA C 61.802 0.019 . 641 148 148 VAL CB C 31.669 0.048 . 642 148 148 VAL N N 122.322 0.038 . 643 149 149 ASP H H 8.397 0.001 . 644 149 149 ASP C C 175.987 0.024 . 645 149 149 ASP CA C 53.582 0.007 . 646 149 149 ASP CB C 40.963 0.011 . 647 149 149 ASP N N 123.679 0.036 . 648 150 150 LYS H H 8.291 0.001 . 649 150 150 LYS C C 176.719 0.027 . 650 150 150 LYS CA C 56.140 0.000 . 651 150 150 LYS CB C 31.496 0.000 . 652 150 150 LYS N N 122.038 0.049 . 653 151 151 LYS H H 8.464 0.002 . 654 151 151 LYS C C 176.388 0.042 . 655 151 151 LYS CA C 55.843 0.017 . 656 151 151 LYS CB C 31.810 0.042 . 657 151 151 LYS N N 121.556 0.016 . 658 152 152 ASP H H 8.266 0.001 . 659 152 152 ASP C C 175.758 0.030 . 660 152 152 ASP CA C 53.918 0.003 . 661 152 152 ASP CB C 40.456 0.001 . 662 152 152 ASP N N 119.712 0.023 . 663 153 153 THR H H 7.902 0.003 . 664 153 153 THR C C 172.697 0.000 . 665 153 153 THR CA C 59.172 0.000 . 666 153 153 THR CB C 69.336 0.000 . 667 153 153 THR N N 115.288 0.025 . 668 154 154 PRO C C 177.006 0.036 . 669 154 154 PRO CA C 62.708 0.000 . 670 154 154 PRO CB C 31.064 0.000 . 671 155 155 THR H H 8.323 0.002 . 672 155 155 THR C C 174.286 0.050 . 673 155 155 THR CA C 61.217 0.000 . 674 155 155 THR CB C 69.659 0.020 . 675 155 155 THR N N 114.982 0.017 . 676 156 156 GLU H H 8.266 0.000 . 677 156 156 GLU CA C 53.641 0.000 . 678 156 156 GLU CB C 28.621 0.000 . 679 156 156 GLU N N 122.652 0.036 . 680 157 157 PRO C C 176.587 0.000 . 681 157 157 PRO CA C 62.885 0.000 . 682 157 157 PRO CB C 31.314 0.000 . 683 158 158 PHE H H 9.187 0.003 . 684 158 158 PHE C C 175.377 0.030 . 685 158 158 PHE CA C 58.490 0.016 . 686 158 158 PHE CB C 36.142 4.262 . 687 158 158 PHE N N 125.255 0.006 . 688 159 159 VAL H H 8.619 0.001 . 689 159 159 VAL C C 176.776 0.031 . 690 159 159 VAL CA C 62.265 0.000 . 691 159 159 VAL CB C 36.139 4.257 . 692 159 159 VAL N N 118.809 0.049 . 693 160 160 THR H H 9.083 0.002 . 694 160 160 THR C C 173.584 0.002 . 695 160 160 THR CA C 61.111 0.995 . 696 160 160 THR CB C 68.870 0.000 . 697 160 160 THR N N 119.926 0.023 . 698 161 161 GLY H H 7.345 0.000 . 699 161 161 GLY C C 173.956 0.000 . 700 161 161 GLY CA C 45.111 0.032 . 701 161 161 GLY N N 106.683 0.023 . 702 162 162 ILE H H 8.525 0.001 . 703 162 162 ILE C C 174.563 0.000 . 704 162 162 ILE CA C 57.870 0.012 . 705 162 162 ILE CB C 35.367 5.603 . 706 162 162 ILE N N 116.925 2.412 . 707 163 163 VAL H H 9.664 0.004 . 708 163 163 VAL C C 175.174 0.019 . 709 163 163 VAL CA C 60.332 0.019 . 710 163 163 VAL CB C 35.622 0.001 . 711 163 163 VAL N N 124.054 0.025 . 712 164 164 MET H H 8.883 0.001 . 713 164 164 MET C C 174.282 0.035 . 714 164 164 MET CA C 52.495 0.005 . 715 164 164 MET CB C 32.563 0.004 . 716 164 164 MET N N 126.982 0.023 . 717 165 165 SER H H 9.213 0.018 . 718 165 165 SER C C 172.997 0.026 . 719 165 165 SER CA C 55.067 1.607 . 720 165 165 SER CB C 63.147 0.012 . 721 165 165 SER N N 121.254 0.029 . 722 166 166 LYS H H 8.567 0.002 . 723 166 166 LYS C C 176.026 0.031 . 724 166 166 LYS CA C 55.150 0.000 . 725 166 166 LYS CB C 31.137 0.000 . 726 166 166 LYS N N 127.785 0.033 . 727 167 167 ARG H H 8.174 0.002 . 728 167 167 ARG C C 175.406 0.032 . 729 167 167 ARG CA C 53.420 0.000 . 730 167 167 ARG CB C 30.100 0.000 . 731 167 167 ARG N N 127.182 0.042 . 732 168 168 LYS H H 8.311 0.008 . 733 168 168 LYS C C 177.040 0.472 . 734 168 168 LYS CA C 59.563 0.000 . 735 168 168 LYS CB C 31.074 0.000 . 736 168 168 LYS N N 120.378 0.016 . 737 169 169 TYR H H 8.421 0.038 . 738 169 169 TYR C C 175.196 0.181 . 739 169 169 TYR CA C 56.603 0.000 . 740 169 169 TYR CB C 37.950 0.000 . 741 169 169 TYR N N 112.748 0.570 . 742 170 170 HIS H H 7.065 0.003 . 743 170 170 HIS C C 172.738 0.000 . 744 170 170 HIS CA C 55.588 1.541 . 745 170 170 HIS CB C 31.972 0.124 . 746 170 170 HIS N N 113.716 0.040 . 747 171 171 ASN H H 8.702 0.183 . 748 171 171 ASN C C 173.680 0.018 . 749 171 171 ASN CA C 52.150 0.444 . 750 171 171 ASN CB C 39.320 0.762 . 751 171 171 ASN N N 118.909 0.855 . 752 172 172 ARG H H 9.232 0.003 . 753 172 172 ARG CA C 55.125 0.000 . 754 172 172 ARG CB C 32.806 0.000 . 755 172 172 ARG N N 124.482 0.037 . 756 173 173 LEU C C 174.390 0.000 . 757 173 173 LEU CA C 53.075 0.000 . 758 173 173 LEU CB C 44.160 0.000 . 759 174 174 ALA H H 9.854 0.004 . 760 174 174 ALA C C 175.804 0.042 . 761 174 174 ALA CA C 49.515 0.001 . 762 174 174 ALA CB C 23.696 0.057 . 763 174 174 ALA N N 126.953 0.014 . 764 175 175 VAL H H 9.960 0.010 . 765 175 175 VAL C C 175.375 0.018 . 766 175 175 VAL CA C 61.055 0.004 . 767 175 175 VAL CB C 32.633 0.002 . 768 175 175 VAL N N 123.512 2.992 . 769 176 176 TRP H H 9.987 0.002 . 770 176 176 TRP C C 175.640 0.033 . 771 176 176 TRP CA C 57.832 0.000 . 772 176 176 TRP CB C 27.064 0.030 . 773 176 176 TRP N N 131.434 0.024 . 774 177 177 VAL H H 8.666 0.001 . 775 177 177 VAL C C 179.666 0.028 . 776 177 177 VAL CA C 60.037 3.564 . 777 177 177 VAL CB C 32.587 0.008 . 778 177 177 VAL N N 112.566 0.023 . 779 178 178 SER H H 9.573 0.038 . 780 178 178 SER C C 175.725 0.000 . 781 178 178 SER CA C 57.645 2.822 . 782 178 178 SER CB C 64.312 0.000 . 783 178 178 SER N N 116.066 0.027 . 784 179 179 ASP H H 6.365 0.001 . 785 179 179 ASP C C 175.500 0.026 . 786 179 179 ASP CA C 52.655 0.231 . 787 179 179 ASP CB C 41.612 0.013 . 788 179 179 ASP N N 117.290 0.012 . 789 180 180 ALA H H 8.954 0.001 . 790 180 180 ALA C C 175.759 0.028 . 791 180 180 ALA CA C 52.619 0.000 . 792 180 180 ALA CB C 17.832 0.001 . 793 180 180 ALA N N 125.386 0.022 . 794 181 181 SER H H 8.467 0.564 . 795 181 181 SER C C 175.098 0.033 . 796 181 181 SER CA C 58.242 0.001 . 797 181 181 SER CB C 63.586 0.048 . 798 181 181 SER N N 113.545 5.034 . 799 182 182 ALA H H 6.977 0.003 . 800 182 182 ALA C C 176.621 0.033 . 801 182 182 ALA CA C 50.034 0.000 . 802 182 182 ALA CB C 15.774 0.031 . 803 182 182 ALA N N 127.224 0.127 . 804 183 183 THR H H 8.206 0.001 . 805 183 183 THR C C 176.307 0.032 . 806 183 183 THR CA C 65.762 0.008 . 807 183 183 THR CB C 67.894 0.000 . 808 183 183 THR N N 117.387 0.040 . 809 184 184 ASP H H 8.748 0.002 . 810 184 184 ASP C C 179.287 0.028 . 811 184 184 ASP CA C 56.405 0.000 . 812 184 184 ASP CB C 39.379 1.397 . 813 184 184 ASP N N 119.780 0.025 . 814 185 185 LYS H H 7.417 0.156 . 815 185 185 LYS C C 179.480 0.018 . 816 185 185 LYS CA C 58.733 0.022 . 817 185 185 LYS CB C 30.505 0.023 . 818 185 185 LYS N N 121.479 1.464 . 819 186 186 ILE H H 8.072 0.001 . 820 186 186 ILE C C 177.390 0.030 . 821 186 186 ILE CA C 65.601 0.008 . 822 186 186 ILE CB C 37.108 0.006 . 823 186 186 ILE N N 121.788 0.060 . 824 187 187 GLU H H 7.962 0.001 . 825 187 187 GLU C C 179.609 0.014 . 826 187 187 GLU CA C 57.460 1.595 . 827 187 187 GLU CB C 28.099 0.026 . 828 187 187 GLU N N 118.060 0.018 . 829 188 188 ALA H H 7.840 0.208 . 830 188 188 ALA C C 180.220 0.034 . 831 188 188 ALA CA C 53.097 1.394 . 832 188 188 ALA CB C 17.219 0.023 . 833 188 188 ALA N N 122.368 1.486 . 834 189 189 LEU H H 8.198 0.003 . 835 189 189 LEU C C 178.071 0.000 . 836 189 189 LEU CA C 57.000 0.000 . 837 189 189 LEU CB C 40.848 0.003 . 838 189 189 LEU N N 122.591 0.024 . 839 190 190 LYS H H 8.111 0.002 . 840 190 190 LYS C C 179.118 0.032 . 841 190 190 LYS CA C 59.789 0.030 . 842 190 190 LYS CB C 31.264 0.000 . 843 190 190 LYS N N 118.065 0.042 . 844 191 191 LYS H H 7.215 0.003 . 845 191 191 LYS C C 179.318 0.025 . 846 191 191 LYS CA C 58.722 0.006 . 847 191 191 LYS CB C 31.416 0.089 . 848 191 191 LYS N N 117.280 0.025 . 849 192 192 ALA H H 8.146 0.001 . 850 192 192 ALA C C 180.054 0.040 . 851 192 192 ALA CA C 54.600 0.029 . 852 192 192 ALA CB C 18.440 0.014 . 853 192 192 ALA N N 123.777 0.039 . 854 193 193 LEU H H 9.126 0.003 . 855 193 193 LEU C C 178.558 0.025 . 856 193 193 LEU CA C 57.361 0.018 . 857 193 193 LEU CB C 41.045 0.008 . 858 193 193 LEU N N 118.952 0.016 . 859 194 194 THR H H 7.759 0.001 . 860 194 194 THR C C 175.647 0.000 . 861 194 194 THR CA C 65.915 0.021 . 862 194 194 THR CB C 68.354 0.054 . 863 194 194 THR N N 112.774 0.043 . 864 195 195 LYS H H 7.294 0.001 . 865 195 195 LYS C C 179.174 0.000 . 866 195 195 LYS CA C 58.264 0.000 . 867 195 195 LYS CB C 31.794 0.000 . 868 195 195 LYS N N 119.801 0.022 . 869 200 200 ALA H H 8.128 0.001 . 870 200 200 ALA CA C 49.742 0.000 . 871 200 200 ALA N N 125.475 0.020 . 872 206 206 VAL H H 8.325 0.002 . 873 206 206 VAL C C 172.914 0.035 . 874 206 206 VAL CA C 60.120 0.272 . 875 206 206 VAL CB C 33.729 0.023 . 876 206 206 VAL N N 125.108 0.038 . 877 207 207 PHE H H 8.517 0.002 . 878 207 207 PHE C C 174.838 0.000 . 879 207 207 PHE CA C 56.115 0.030 . 880 207 207 PHE CB C 40.675 0.021 . 881 207 207 PHE N N 124.794 0.016 . 882 208 208 THR H H 8.325 0.001 . 883 208 208 THR C C 172.719 0.000 . 884 208 208 THR CA C 60.068 0.121 . 885 208 208 THR CB C 71.135 0.006 . 886 208 208 THR N N 125.107 0.050 . 887 209 209 LYS H H 8.641 0.002 . 888 209 209 LYS C C 175.834 0.031 . 889 209 209 LYS CA C 55.995 0.261 . 890 209 209 LYS CB C 31.773 0.015 . 891 209 209 LYS N N 128.504 0.028 . 892 210 210 HIS H H 7.314 0.002 . 893 210 210 HIS C C 176.690 0.000 . 894 210 210 HIS CA C 56.236 0.000 . 895 210 210 HIS CB C 30.025 0.010 . 896 210 210 HIS N N 122.321 0.039 . 897 211 211 GLY H H 7.605 0.004 . 898 211 211 GLY C C 174.602 1.424 . 899 211 211 GLY CA C 44.196 0.225 . 900 211 211 GLY N N 108.386 0.047 . 901 212 212 GLU H H 7.763 0.084 . 902 212 212 GLU C C 175.816 0.029 . 903 212 212 GLU CA C 55.216 0.000 . 904 212 212 GLU CB C 31.279 2.463 . 905 212 212 GLU N N 118.798 1.768 . 906 213 213 ALA H H 8.257 0.002 . 907 213 213 ALA C C 176.770 0.000 . 908 213 213 ALA CA C 51.679 0.003 . 909 213 213 ALA CB C 18.501 0.007 . 910 213 213 ALA N N 125.349 0.012 . 911 214 214 SER H H 7.942 0.002 . 912 214 214 SER C C 175.781 0.000 . 913 214 214 SER CA C 59.353 0.000 . 914 214 214 SER CB C 64.160 0.000 . 915 214 214 SER N N 121.170 0.119 . stop_ save_