data_27251 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for CW domain of Histone-lysine N-methyltransferase ASHH2 bound to H3K4me1 ; _BMRB_accession_number 27251 _BMRB_flat_file_name bmr27251.str _Entry_type original _Submission_date 2017-09-09 _Accession_date 2017-09-09 _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 Dobrovolska Olena . . 2 Halskau Oyvind . . 3 Stromland Oyvind . . 4 Aasland Rein . . 5 Brilkov Maxim . . 6 Odegar Oyvind . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 434 "13C chemical shifts" 232 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2018-03-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27250 'CW domain of ASHH2 methyltransferase' stop_ _Original_release_date 2017-09-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N resonance assignments of CW domain of the N-methyltransferase ASHH2 free and bound to the mono-, di- and tri-methylated histone H3 tail peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29453713 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dobrovolska Olena . . 2 Brilkov Maxim . . 3 Odegard Oyvind . . 4 Aasland Rein . . 5 Halskau Oyvind . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 215 _Page_last 220 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CW42 bound to H3K4me1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CW42 monomer' $CW42 'ZINC ION' $entity_ZN H3K4me1 $H3K4me1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'H3K4me1 binds specifically to the ASHH2 CW domain with submicromolar affinities.' save_ ######################## # Monomeric polymers # ######################## save_CW42 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CW42 _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GSRRASVGSEFTESAWVRCD DCFKWRRIPASVVGSIDESS RWICMNNSDKRFADCSKSQE MSNEEINEELGIGQDEADA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ARG 4 ARG 5 ALA 6 SER 7 VAL 8 GLY 9 SER 10 GLU 11 PHE 12 THR 13 GLU 14 SER 15 ALA 16 TRP 17 VAL 18 ARG 19 CYS 20 ASP 21 ASP 22 CYS 23 PHE 24 LYS 25 TRP 26 ARG 27 ARG 28 ILE 29 PRO 30 ALA 31 SER 32 VAL 33 VAL 34 GLY 35 SER 36 ILE 37 ASP 38 GLU 39 SER 40 SER 41 ARG 42 TRP 43 ILE 44 CYS 45 MET 46 ASN 47 ASN 48 SER 49 ASP 50 LYS 51 ARG 52 PHE 53 ALA 54 ASP 55 CYS 56 SER 57 LYS 58 SER 59 GLN 60 GLU 61 MET 62 SER 63 ASN 64 GLU 65 GLU 66 ILE 67 ASN 68 GLU 69 GLU 70 LEU 71 GLY 72 ILE 73 GLY 74 GLN 75 ASP 76 GLU 77 ALA 78 ASP 79 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_H3K4me1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H3K4me1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 9 _Mol_residue_sequence ; ARTXQTARY ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 MLZ 5 GLN 6 THR 7 ALA 8 ARG 9 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MLZ _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-METHYL-LYSINE _BMRB_code MLZ _PDB_code MLZ _Standard_residue_derivative . _Molecular_mass 160.214 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? CM CM C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HZ HZ H . 0 . ? HCM1 HCM1 H . 0 . ? HCM2 HCM2 H . 0 . ? HCM3 HCM3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CM ? ? SING NZ HZ ? ? SING CM HCM1 ? ? SING CM HCM2 ? ? SING CM HCM3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ 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 $CW42 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $CW42 'recombinant technology' . Escherichia coli . pSXG 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 $CW42 1.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '3.5 pI5' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Ascend _Field_strength 850 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0.00 na indirect . . . 0.2514 water H 1 protons ppm 0.00 na direct . . . 1.000000000 water N 15 protons ppm 0.00 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CW42 monomer' _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 3 3 ARG H H 8.477 0.020 1 2 3 3 ARG HA H 4.234 0.020 1 3 3 3 ARG HB2 H 1.717 0.020 2 4 3 3 ARG HB3 H 1.644 0.020 2 5 3 3 ARG HG2 H 1.529 0.020 1 6 3 3 ARG HG3 H 1.529 0.020 1 7 3 3 ARG HD2 H 3.172 0.020 2 8 3 3 ARG HD3 H 3.097 0.020 2 9 3 3 ARG HE H 6.576 0.020 1 10 3 3 ARG CA C 53.437 0.3 1 11 3 3 ARG CB C 28.074 0.3 1 12 3 3 ARG CG C 24.198 0.3 1 13 3 3 ARG CD C 40.641 0.3 1 14 3 3 ARG N N 123.333 0.3 1 15 4 4 ARG H H 8.352 0.020 1 16 4 4 ARG HA H 4.184 0.020 1 17 4 4 ARG HB2 H 1.719 0.020 2 18 4 4 ARG HB3 H 1.639 0.020 2 19 4 4 ARG HG2 H 1.541 0.020 1 20 4 4 ARG HG3 H 1.541 0.020 1 21 4 4 ARG HD2 H 3.015 0.020 1 22 4 4 ARG HD3 H 3.015 0.020 1 23 4 4 ARG CA C 53.327 0.3 1 24 4 4 ARG CB C 28.135 0.3 1 25 4 4 ARG CG C 24.163 0.3 1 26 4 4 ARG CD C 40.442 0.3 1 27 4 4 ARG N N 122.905 0.3 1 28 5 5 ALA H H 8.300 0.020 1 29 5 5 ALA HA H 4.237 0.020 1 30 5 5 ALA HB H 1.301 0.020 1 31 5 5 ALA CA C 49.640 0.3 1 32 5 5 ALA CB C 16.740 0.3 1 33 5 5 ALA N N 125.480 0.3 1 34 6 6 SER H H 8.192 0.020 1 35 6 6 SER HA H 4.370 0.020 1 36 6 6 SER HB2 H 3.742 0.020 2 37 6 6 SER HB3 H 3.719 0.020 2 38 6 6 SER CA C 55.404 0.3 1 39 6 6 SER CB C 61.090 0.3 1 40 6 6 SER N N 115.202 0.3 1 41 7 7 VAL H H 8.085 0.020 1 42 7 7 VAL HA H 4.083 0.020 1 43 7 7 VAL HB H 2.013 0.020 1 44 7 7 VAL HG1 H 0.847 0.020 2 45 7 7 VAL HG2 H 0.851 0.020 2 46 7 7 VAL CA C 59.814 0.3 1 47 7 7 VAL CB C 29.975 0.3 1 48 7 7 VAL CG1 C 18.330 0.3 1 49 7 7 VAL CG2 C 17.794 0.3 1 50 7 7 VAL N N 121.181 0.3 1 51 8 8 GLY H H 8.480 0.020 1 52 8 8 GLY HA2 H 3.994 0.020 2 53 8 8 GLY HA3 H 3.885 0.020 2 54 8 8 GLY CA C 42.586 0.3 1 55 8 8 GLY N N 112.597 0.3 1 56 9 9 SER H H 8.137 0.020 1 57 9 9 SER HA H 4.340 0.020 1 58 9 9 SER HB2 H 3.725 0.020 1 59 9 9 SER HB3 H 3.725 0.020 1 60 9 9 SER CA C 55.749 0.3 1 61 9 9 SER CB C 61.090 0.3 1 62 9 9 SER N N 115.698 0.3 1 63 10 10 GLU H H 8.605 0.020 1 64 10 10 GLU HA H 4.135 0.020 1 65 10 10 GLU HB2 H 1.827 0.020 2 66 10 10 GLU HB3 H 1.751 0.020 2 67 10 10 GLU HG2 H 1.942 0.020 1 68 10 10 GLU HG3 H 1.942 0.020 1 69 10 10 GLU CA C 54.236 0.3 1 70 10 10 GLU CB C 27.072 0.3 1 71 10 10 GLU CG C 33.262 0.3 1 72 10 10 GLU N N 122.259 0.3 1 73 11 11 PHE H H 8.060 0.020 1 74 11 11 PHE HA H 4.617 0.020 1 75 11 11 PHE HB2 H 3.088 0.020 2 76 11 11 PHE HB3 H 2.912 0.020 2 77 11 11 PHE HD1 H 7.137 0.020 1 78 11 11 PHE HD2 H 7.137 0.020 1 79 11 11 PHE HE1 H 7.188 0.020 1 80 11 11 PHE HE2 H 7.188 0.020 1 81 11 11 PHE CA C 55.013 0.3 1 82 11 11 PHE CB C 36.878 0.3 1 83 11 11 PHE CD1 C 128.831 0.3 1 84 11 11 PHE CE1 C 127.101 0.3 1 85 11 11 PHE N N 120.164 0.3 1 86 12 12 THR H H 7.929 0.020 1 87 12 12 THR HA H 4.218 0.020 1 88 12 12 THR HB H 4.085 0.020 1 89 12 12 THR HG2 H 1.114 0.020 1 90 12 12 THR CA C 59.086 0.3 1 91 12 12 THR CB C 67.098 0.3 1 92 12 12 THR CG2 C 18.847 0.3 1 93 12 12 THR N N 115.926 0.3 1 94 13 13 GLU H H 8.268 0.020 1 95 13 13 GLU HA H 4.263 0.020 1 96 13 13 GLU HB2 H 1.943 0.020 2 97 13 13 GLU HB3 H 1.853 0.020 2 98 13 13 GLU HG2 H 2.243 0.020 2 99 13 13 GLU HG3 H 2.187 0.020 2 100 13 13 GLU CA C 53.727 0.3 1 101 13 13 GLU CB C 27.843 0.3 1 102 13 13 GLU CG C 32.958 0.3 1 103 13 13 GLU N N 123.309 0.3 1 104 14 14 SER H H 8.405 0.020 1 105 14 14 SER HA H 4.770 0.020 1 106 14 14 SER HB2 H 3.630 0.020 1 107 14 14 SER HB3 H 3.630 0.020 1 108 14 14 SER CA C 55.583 0.3 1 109 14 14 SER CB C 62.974 0.3 1 110 14 14 SER N N 118.258 0.3 1 111 15 15 ALA H H 8.636 0.020 1 112 15 15 ALA HA H 4.712 0.020 1 113 15 15 ALA HB H 1.273 0.020 1 114 15 15 ALA CA C 48.293 0.3 1 115 15 15 ALA CB C 19.759 0.3 1 116 15 15 ALA N N 125.047 0.3 1 117 16 16 TRP H H 8.554 0.020 1 118 16 16 TRP HA H 5.308 0.020 1 119 16 16 TRP HB2 H 3.161 0.020 2 120 16 16 TRP HB3 H 2.497 0.020 2 121 16 16 TRP HD1 H 6.602 0.020 1 122 16 16 TRP HE1 H 10.270 0.020 1 123 16 16 TRP HE3 H 7.067 0.020 1 124 16 16 TRP HZ2 H 7.146 0.020 1 125 16 16 TRP HZ3 H 6.686 0.020 1 126 16 16 TRP HH2 H 6.647 0.020 1 127 16 16 TRP CA C 53.328 0.3 1 128 16 16 TRP CB C 30.194 0.3 1 129 16 16 TRP CD1 C 122.890 0.3 1 130 16 16 TRP CE3 C 117.583 0.3 1 131 16 16 TRP CZ2 C 111.376 0.3 1 132 16 16 TRP CZ3 C 117.611 0.3 1 133 16 16 TRP CH2 C 120.897 0.3 1 134 16 16 TRP N N 116.741 0.3 1 135 16 16 TRP NE1 N 129.642 0.3 1 136 17 17 VAL H H 9.279 0.020 1 137 17 17 VAL HA H 4.950 0.020 1 138 17 17 VAL HB H 1.023 0.020 1 139 17 17 VAL HG1 H 0.139 0.020 2 140 17 17 VAL HG2 H -0.782 0.020 2 141 17 17 VAL CA C 55.253 0.3 1 142 17 17 VAL CB C 32.077 0.3 1 143 17 17 VAL CG1 C 17.983 0.3 1 144 17 17 VAL CG2 C 13.569 0.3 1 145 17 17 VAL N N 121.429 0.3 1 146 18 18 ARG H H 7.762 0.020 1 147 18 18 ARG HA H 3.987 0.020 1 148 18 18 ARG HB2 H 0.836 0.020 1 149 18 18 ARG HB3 H 0.836 0.020 1 150 18 18 ARG HG2 H 0.814 0.020 2 151 18 18 ARG HG3 H 0.122 0.020 2 152 18 18 ARG HD2 H 2.669 0.020 2 153 18 18 ARG HD3 H 2.288 0.020 2 154 18 18 ARG HE H 6.937 0.020 1 155 18 18 ARG CA C 50.609 0.3 1 156 18 18 ARG CB C 27.583 0.3 1 157 18 18 ARG CG C 22.660 0.3 1 158 18 18 ARG CD C 41.017 0.3 1 159 18 18 ARG N N 130.125 0.3 1 160 18 18 ARG NE N 118.826 0.3 1 161 19 19 CYS H H 8.937 0.020 1 162 19 19 CYS HA H 4.696 0.020 1 163 19 19 CYS HB2 H 3.497 0.020 2 164 19 19 CYS HB3 H 3.271 0.020 2 165 19 19 CYS CA C 57.273 0.3 1 166 19 19 CYS CB C 29.535 0.3 1 167 19 19 CYS N N 130.486 0.3 1 168 20 20 ASP H H 9.579 0.020 1 169 20 20 ASP HA H 4.529 0.020 1 170 20 20 ASP HB2 H 2.701 0.020 2 171 20 20 ASP HB3 H 2.350 0.020 2 172 20 20 ASP CA C 54.837 0.3 1 173 20 20 ASP CB C 40.104 0.3 1 174 20 20 ASP N N 128.529 0.3 1 175 21 21 ASP H H 9.395 0.020 1 176 21 21 ASP HA H 4.773 0.020 1 177 21 21 ASP HB2 H 2.520 0.020 2 178 21 21 ASP HB3 H 2.421 0.020 2 179 21 21 ASP CA C 53.004 0.3 1 180 21 21 ASP CB C 39.237 0.3 1 181 21 21 ASP N N 121.560 0.3 1 182 22 22 CYS H H 9.069 0.020 1 183 22 22 CYS HA H 4.686 0.020 1 184 22 22 CYS HB2 H 3.215 0.020 2 185 22 22 CYS HB3 H 2.682 0.020 2 186 22 22 CYS CA C 56.262 0.3 1 187 22 22 CYS CB C 29.546 0.3 1 188 22 22 CYS N N 121.862 0.3 1 189 23 23 PHE H H 7.596 0.020 1 190 23 23 PHE HA H 4.289 0.020 1 191 23 23 PHE HB2 H 3.377 0.020 2 192 23 23 PHE HB3 H 3.263 0.020 2 193 23 23 PHE HD1 H 7.024 0.020 1 194 23 23 PHE HD2 H 7.024 0.020 1 195 23 23 PHE HE1 H 7.245 0.020 1 196 23 23 PHE HE2 H 7.245 0.020 1 197 23 23 PHE CA C 55.694 0.3 1 198 23 23 PHE CB C 32.810 0.3 1 199 23 23 PHE CD1 C 128.072 0.3 1 200 23 23 PHE CE1 C 126.481 0.3 1 201 23 23 PHE N N 117.969 0.3 1 202 24 24 LYS H H 8.521 0.020 1 203 24 24 LYS HA H 4.600 0.020 1 204 24 24 LYS HB2 H 1.638 0.020 2 205 24 24 LYS HB3 H 1.524 0.020 2 206 24 24 LYS HG2 H 1.542 0.020 1 207 24 24 LYS HG3 H 1.542 0.020 1 208 24 24 LYS HD2 H 1.761 0.020 1 209 24 24 LYS HD3 H 1.761 0.020 1 210 24 24 LYS HE2 H 2.979 0.020 1 211 24 24 LYS HE3 H 2.979 0.020 1 212 24 24 LYS CA C 54.606 0.3 1 213 24 24 LYS CB C 31.555 0.3 1 214 24 24 LYS CG C 23.797 0.3 1 215 24 24 LYS CD C 28.098 0.3 1 216 24 24 LYS CE C 40.131 0.3 1 217 24 24 LYS N N 120.279 0.3 1 218 25 25 TRP H H 8.502 0.020 1 219 25 25 TRP HA H 4.841 0.020 1 220 25 25 TRP HB2 H 3.020 0.020 2 221 25 25 TRP HB3 H 2.580 0.020 2 222 25 25 TRP HD1 H 7.538 0.020 1 223 25 25 TRP HE1 H 10.211 0.020 1 224 25 25 TRP HE3 H 7.128 0.020 1 225 25 25 TRP HZ2 H 7.339 0.020 1 226 25 25 TRP HZ3 H 6.725 0.020 1 227 25 25 TRP HH2 H 6.655 0.020 1 228 25 25 TRP CA C 53.855 0.3 1 229 25 25 TRP CB C 28.264 0.3 1 230 25 25 TRP CD1 C 126.413 0.3 1 231 25 25 TRP CE3 C 117.057 0.3 1 232 25 25 TRP CZ2 C 111.943 0.3 1 233 25 25 TRP CZ3 C 115.268 0.3 1 234 25 25 TRP CH2 C 120.426 0.3 1 235 25 25 TRP N N 120.875 0.3 1 236 25 25 TRP NE1 N 129.613 0.3 1 237 26 26 ARG H H 10.009 0.020 1 238 26 26 ARG HA H 4.425 0.020 1 239 26 26 ARG HB2 H 1.922 0.020 2 240 26 26 ARG HB3 H 1.639 0.020 2 241 26 26 ARG HG2 H 2.238 0.020 2 242 26 26 ARG HG3 H 2.025 0.020 2 243 26 26 ARG HD2 H 3.557 0.020 2 244 26 26 ARG HD3 H 3.015 0.020 2 245 26 26 ARG HE H 7.161 0.020 1 246 26 26 ARG CA C 50.103 0.3 1 247 26 26 ARG CB C 30.032 0.3 1 248 26 26 ARG CG C 22.678 0.3 1 249 26 26 ARG CD C 42.061 0.3 1 250 26 26 ARG N N 121.954 0.3 1 251 26 26 ARG NE N 119.310 0.3 1 252 27 27 ARG H H 8.057 0.020 1 253 27 27 ARG HA H 3.046 0.020 1 254 27 27 ARG HB2 H 0.840 0.020 2 255 27 27 ARG HB3 H 0.332 0.020 2 256 27 27 ARG HG2 H 1.510 0.020 1 257 27 27 ARG HG3 H 1.510 0.020 1 258 27 27 ARG HD2 H 2.982 0.020 1 259 27 27 ARG HD3 H 2.982 0.020 1 260 27 27 ARG HE H 7.086 0.020 1 261 27 27 ARG CA C 53.578 0.3 1 262 27 27 ARG CB C 28.315 0.3 1 263 27 27 ARG CG C 23.645 0.3 1 264 27 27 ARG CD C 40.693 0.3 1 265 27 27 ARG N N 127.617 0.3 1 266 27 27 ARG NE N 132.307 0.3 1 267 28 28 ILE H H 8.378 0.020 1 268 28 28 ILE HA H 4.182 0.020 1 269 28 28 ILE HB H 1.465 0.020 1 270 28 28 ILE HG12 H 0.936 0.020 2 271 28 28 ILE HG13 H 0.484 0.020 2 272 28 28 ILE HG2 H 0.546 0.020 1 273 28 28 ILE HD1 H 0.313 0.020 1 274 28 28 ILE CA C 55.062 0.3 1 275 28 28 ILE CB C 38.199 0.3 1 276 28 28 ILE CG1 C 22.820 0.3 1 277 28 28 ILE CG2 C 15.015 0.3 1 278 28 28 ILE CD1 C 11.258 0.3 1 279 28 28 ILE N N 123.272 0.3 1 280 30 30 ALA H H 8.574 0.020 1 281 30 30 ALA HA H 3.750 0.020 1 282 30 30 ALA HB H 1.221 0.020 1 283 30 30 ALA CA C 52.229 0.3 1 284 30 30 ALA CB C 15.034 0.3 1 285 30 30 ALA N N 126.330 0.3 1 286 31 31 SER H H 8.184 0.020 1 287 31 31 SER HA H 4.064 0.020 1 288 31 31 SER HB2 H 3.901 0.020 2 289 31 31 SER HB3 H 3.794 0.020 2 290 31 31 SER CA C 57.417 0.3 1 291 31 31 SER CB C 59.734 0.3 1 292 31 31 SER N N 110.374 0.3 1 293 32 32 VAL H H 7.377 0.020 1 294 32 32 VAL HA H 4.183 0.020 1 295 32 32 VAL HB H 2.102 0.020 1 296 32 32 VAL HG1 H 0.923 0.020 2 297 32 32 VAL HG2 H 0.842 0.020 2 298 32 32 VAL CA C 59.961 0.3 1 299 32 32 VAL CB C 29.931 0.3 1 300 32 32 VAL CG1 C 18.927 0.3 1 301 32 32 VAL CG2 C 17.926 0.3 1 302 32 32 VAL N N 118.696 0.3 1 303 33 33 VAL H H 7.109 0.020 1 304 33 33 VAL HA H 3.456 0.020 1 305 33 33 VAL HB H 1.740 0.020 1 306 33 33 VAL HG1 H 0.839 0.020 2 307 33 33 VAL HG2 H 0.851 0.020 2 308 33 33 VAL CA C 62.942 0.3 1 309 33 33 VAL CB C 29.211 0.3 1 310 33 33 VAL CG1 C 20.442 0.3 1 311 33 33 VAL CG2 C 17.230 0.3 1 312 33 33 VAL N N 121.802 0.3 1 313 34 34 GLY H H 8.231 0.020 1 314 34 34 GLY HA2 H 3.889 0.020 2 315 34 34 GLY HA3 H 3.740 0.020 2 316 34 34 GLY CA C 43.375 0.3 1 317 34 34 GLY N N 107.641 0.3 1 318 35 35 SER H H 7.716 0.020 1 319 35 35 SER HA H 4.441 0.020 1 320 35 35 SER HB2 H 3.923 0.020 2 321 35 35 SER HB3 H 3.878 0.020 2 322 35 35 SER CA C 55.929 0.3 1 323 35 35 SER CB C 61.293 0.3 1 324 35 35 SER N N 113.984 0.3 1 325 36 36 ILE H H 7.526 0.020 1 326 36 36 ILE HA H 4.029 0.020 1 327 36 36 ILE HB H 1.734 0.020 1 328 36 36 ILE HG12 H 1.410 0.020 2 329 36 36 ILE HG13 H 0.918 0.020 2 330 36 36 ILE HG2 H 0.610 0.020 1 331 36 36 ILE HD1 H 0.375 0.020 1 332 36 36 ILE CA C 58.412 0.3 1 333 36 36 ILE CB C 35.360 0.3 1 334 36 36 ILE CG1 C 24.141 0.3 1 335 36 36 ILE CG2 C 15.532 0.3 1 336 36 36 ILE CD1 C 10.952 0.3 1 337 36 36 ILE N N 124.646 0.3 1 338 37 37 ASP H H 8.237 0.020 1 339 37 37 ASP HA H 4.769 0.020 1 340 37 37 ASP HB2 H 2.906 0.020 2 341 37 37 ASP HB3 H 2.644 0.020 2 342 37 37 ASP CA C 50.437 0.3 1 343 37 37 ASP CB C 39.635 0.3 1 344 37 37 ASP N N 125.571 0.3 1 345 38 38 GLU H H 8.771 0.020 1 346 38 38 GLU HA H 4.031 0.020 1 347 38 38 GLU HB2 H 1.993 0.020 1 348 38 38 GLU HB3 H 1.993 0.020 1 349 38 38 GLU HG2 H 2.282 0.020 1 350 38 38 GLU HG3 H 2.282 0.020 1 351 38 38 GLU CA C 56.764 0.3 1 352 38 38 GLU CB C 26.758 0.3 1 353 38 38 GLU CG C 33.494 0.3 1 354 38 38 GLU N N 121.159 0.3 1 355 39 39 SER H H 8.314 0.020 1 356 39 39 SER HA H 4.405 0.020 1 357 39 39 SER HB2 H 3.904 0.020 2 358 39 39 SER HB3 H 3.782 0.020 2 359 39 39 SER CA C 56.335 0.3 1 360 39 39 SER CB C 61.393 0.3 1 361 39 39 SER N N 113.506 0.3 1 362 40 40 SER H H 7.717 0.020 1 363 40 40 SER HA H 4.341 0.020 1 364 40 40 SER HB2 H 3.876 0.020 1 365 40 40 SER HB3 H 3.876 0.020 1 366 40 40 SER CA C 55.914 0.3 1 367 40 40 SER CB C 61.090 0.3 1 368 40 40 SER N N 118.931 0.3 1 369 41 41 ARG H H 8.673 0.020 1 370 41 41 ARG HA H 4.796 0.020 1 371 41 41 ARG HB2 H 1.608 0.020 1 372 41 41 ARG HB3 H 1.608 0.020 1 373 41 41 ARG HG2 H 1.538 0.020 2 374 41 41 ARG HG3 H 1.330 0.020 2 375 41 41 ARG HD2 H 2.963 0.020 1 376 41 41 ARG HD3 H 2.963 0.020 1 377 41 41 ARG CA C 52.762 0.3 1 378 41 41 ARG CB C 28.011 0.3 1 379 41 41 ARG CG C 24.413 0.3 1 380 41 41 ARG CD C 40.855 0.3 1 381 41 41 ARG N N 126.674 0.3 1 382 42 42 TRP H H 9.004 0.020 1 383 42 42 TRP HA H 4.325 0.020 1 384 42 42 TRP HB2 H 2.977 0.020 2 385 42 42 TRP HB3 H 2.604 0.020 2 386 42 42 TRP HD1 H 7.142 0.020 1 387 42 42 TRP HE1 H 9.998 0.020 1 388 42 42 TRP HE3 H 7.011 0.020 1 389 42 42 TRP HZ2 H 6.656 0.020 1 390 42 42 TRP HZ3 H 6.521 0.020 1 391 42 42 TRP HH2 H 6.648 0.020 1 392 42 42 TRP CA C 56.932 0.3 1 393 42 42 TRP CB C 30.290 0.3 1 394 42 42 TRP CD1 C 123.729 0.3 1 395 42 42 TRP CE3 C 119.213 0.3 1 396 42 42 TRP CZ2 C 109.796 0.3 1 397 42 42 TRP CZ3 C 117.725 0.3 1 398 42 42 TRP CH2 C 119.959 0.3 1 399 42 42 TRP N N 130.921 0.3 1 400 42 42 TRP NE1 N 127.803 0.3 1 401 43 43 ILE H H 7.087 0.020 1 402 43 43 ILE HA H 5.723 0.020 1 403 43 43 ILE HB H 1.800 0.020 1 404 43 43 ILE HG12 H 0.663 0.020 1 405 43 43 ILE HG13 H 0.663 0.020 1 406 43 43 ILE HG2 H 0.722 0.020 1 407 43 43 ILE HD1 H 0.651 0.020 1 408 43 43 ILE CA C 55.428 0.3 1 409 43 43 ILE CB C 40.039 0.3 1 410 43 43 ILE CG1 C 22.368 0.3 1 411 43 43 ILE CG2 C 15.400 0.3 1 412 43 43 ILE CD1 C 10.913 0.3 1 413 43 43 ILE N N 119.494 0.3 1 414 44 44 CYS H H 8.469 0.020 1 415 44 44 CYS HA H 3.516 0.020 1 416 44 44 CYS HB2 H 2.788 0.020 2 417 44 44 CYS HB3 H 2.656 0.020 2 418 44 44 CYS CA C 64.165 0.3 1 419 44 44 CYS CB C 26.859 0.3 1 420 44 44 CYS N N 121.181 0.3 1 421 45 45 MET H H 7.609 0.020 1 422 45 45 MET HA H 4.242 0.020 1 423 45 45 MET HB2 H 1.868 0.020 1 424 45 45 MET HB3 H 1.868 0.020 1 425 45 45 MET HG2 H 2.444 0.020 1 426 45 45 MET HG3 H 2.444 0.020 1 427 45 45 MET CA C 55.191 0.3 1 428 45 45 MET CB C 29.584 0.3 1 429 45 45 MET CG C 28.866 0.3 1 430 45 45 MET N N 113.258 0.3 1 431 46 46 ASN H H 8.177 0.020 1 432 46 46 ASN HA H 4.299 0.020 1 433 46 46 ASN HB2 H 2.587 0.020 2 434 46 46 ASN HB3 H 1.532 0.020 2 435 46 46 ASN HD21 H 6.819 0.020 1 436 46 46 ASN HD22 H 6.641 0.020 1 437 46 46 ASN CA C 51.104 0.3 1 438 46 46 ASN CB C 35.691 0.3 1 439 46 46 ASN N N 116.456 0.3 1 440 46 46 ASN ND2 N 106.934 0.3 1 441 47 47 ASN H H 8.033 0.020 1 442 47 47 ASN HA H 4.510 0.020 1 443 47 47 ASN HB2 H 3.275 0.020 2 444 47 47 ASN HB3 H 2.940 0.020 2 445 47 47 ASN HD21 H 8.372 0.020 1 446 47 47 ASN HD22 H 7.599 0.020 1 447 47 47 ASN CA C 51.028 0.3 1 448 47 47 ASN CB C 36.112 0.3 1 449 47 47 ASN N N 121.639 0.3 1 450 47 47 ASN ND2 N 111.940 0.3 1 451 48 48 SER H H 8.712 0.020 1 452 48 48 SER HA H 4.201 0.020 1 453 48 48 SER HB2 H 3.974 0.020 2 454 48 48 SER HB3 H 3.908 0.020 2 455 48 48 SER CA C 57.218 0.3 1 456 48 48 SER CB C 60.457 0.3 1 457 48 48 SER N N 121.996 0.3 1 458 49 49 ASP H H 7.639 0.020 1 459 49 49 ASP HA H 4.594 0.020 1 460 49 49 ASP HB2 H 3.114 0.020 2 461 49 49 ASP HB3 H 2.585 0.020 2 462 49 49 ASP CA C 49.879 0.3 1 463 49 49 ASP CB C 37.663 0.3 1 464 49 49 ASP N N 120.976 0.3 1 465 50 50 LYS H H 8.403 0.020 1 466 50 50 LYS HA H 3.943 0.020 1 467 50 50 LYS HB2 H 1.881 0.020 2 468 50 50 LYS HB3 H 1.724 0.020 2 469 50 50 LYS HG2 H 1.489 0.020 2 470 50 50 LYS HG3 H 1.453 0.020 2 471 50 50 LYS HD2 H 1.504 0.020 1 472 50 50 LYS HD3 H 1.504 0.020 1 473 50 50 LYS HE2 H 2.956 0.020 1 474 50 50 LYS HE3 H 2.956 0.020 1 475 50 50 LYS CA C 54.353 0.3 1 476 50 50 LYS CB C 28.076 0.3 1 477 50 50 LYS CG C 21.570 0.3 1 478 50 50 LYS CD C 25.536 0.3 1 479 50 50 LYS CE C 39.684 0.3 1 480 50 50 LYS N N 123.882 0.3 1 481 51 51 ARG H H 7.975 0.020 1 482 51 51 ARG HA H 3.818 0.020 1 483 51 51 ARG HB2 H 1.483 0.020 2 484 51 51 ARG HB3 H 1.000 0.020 2 485 51 51 ARG HG2 H 1.349 0.020 1 486 51 51 ARG HG3 H 1.349 0.020 1 487 51 51 ARG HD2 H 3.088 0.020 1 488 51 51 ARG HD3 H 3.088 0.020 1 489 51 51 ARG CA C 55.363 0.3 1 490 51 51 ARG CB C 28.086 0.3 1 491 51 51 ARG CG C 23.561 0.3 1 492 51 51 ARG CD C 40.479 0.3 1 493 51 51 ARG N N 118.378 0.3 1 494 52 52 PHE H H 7.434 0.020 1 495 52 52 PHE HA H 4.744 0.020 1 496 52 52 PHE HB2 H 3.443 0.020 2 497 52 52 PHE HB3 H 2.475 0.020 2 498 52 52 PHE HD1 H 7.180 0.020 1 499 52 52 PHE HD2 H 7.180 0.020 1 500 52 52 PHE HE1 H 7.248 0.020 1 501 52 52 PHE HE2 H 7.248 0.020 1 502 52 52 PHE CA C 52.979 0.3 1 503 52 52 PHE CB C 38.353 0.3 1 504 52 52 PHE CD1 C 130.006 0.3 1 505 52 52 PHE CE1 C 128.806 0.3 1 506 52 52 PHE N N 114.273 0.3 1 507 53 53 ALA H H 7.306 0.020 1 508 53 53 ALA HA H 4.980 0.020 1 509 53 53 ALA HB H 1.344 0.020 1 510 53 53 ALA CA C 48.524 0.3 1 511 53 53 ALA CB C 16.985 0.3 1 512 53 53 ALA N N 122.759 0.3 1 513 54 54 ASP H H 7.112 0.020 1 514 54 54 ASP HA H 4.606 0.020 1 515 54 54 ASP HB2 H 2.666 0.020 2 516 54 54 ASP HB3 H 2.437 0.020 2 517 54 54 ASP CA C 51.046 0.3 1 518 54 54 ASP CB C 42.579 0.3 1 519 54 54 ASP N N 114.025 0.3 1 520 55 55 CYS H H 8.481 0.020 1 521 55 55 CYS HA H 4.817 0.020 1 522 55 55 CYS HB2 H 2.921 0.020 2 523 55 55 CYS HB3 H 2.573 0.020 2 524 55 55 CYS CA C 60.009 0.3 1 525 55 55 CYS CB C 28.026 0.3 1 526 55 55 CYS N N 124.917 0.3 1 527 56 56 SER H H 8.753 0.020 1 528 56 56 SER HA H 4.203 0.020 1 529 56 56 SER HB2 H 3.848 0.020 2 530 56 56 SER HB3 H 3.739 0.020 2 531 56 56 SER CA C 56.848 0.3 1 532 56 56 SER CB C 60.935 0.3 1 533 56 56 SER N N 112.844 0.3 1 534 57 57 LYS H H 7.560 0.020 1 535 57 57 LYS HA H 4.413 0.020 1 536 57 57 LYS HB2 H 2.122 0.020 2 537 57 57 LYS HB3 H 1.975 0.020 2 538 57 57 LYS HG2 H 1.545 0.020 1 539 57 57 LYS HG3 H 1.545 0.020 1 540 57 57 LYS HD2 H 1.617 0.020 1 541 57 57 LYS HD3 H 1.617 0.020 1 542 57 57 LYS HE2 H 2.841 0.020 2 543 57 57 LYS HE3 H 2.792 0.020 2 544 57 57 LYS CA C 51.484 0.3 1 545 57 57 LYS CB C 28.794 0.3 1 546 57 57 LYS CG C 21.452 0.3 1 547 57 57 LYS CD C 25.065 0.3 1 548 57 57 LYS CE C 39.568 0.3 1 549 57 57 LYS N N 122.758 0.3 1 550 58 58 SER H H 8.886 0.020 1 551 58 58 SER HA H 4.128 0.020 1 552 58 58 SER HB2 H 3.978 0.020 2 553 58 58 SER HB3 H 3.858 0.020 2 554 58 58 SER CA C 56.669 0.3 1 555 58 58 SER CB C 60.688 0.3 1 556 58 58 SER N N 121.397 0.3 1 557 59 59 GLN H H 9.079 0.020 1 558 59 59 GLN HA H 4.085 0.020 1 559 59 59 GLN HB2 H 1.994 0.020 1 560 59 59 GLN HB3 H 1.994 0.020 1 561 59 59 GLN HG2 H 2.995 0.020 2 562 59 59 GLN HG3 H 2.933 0.020 2 563 59 59 GLN HE21 H 8.424 0.020 1 564 59 59 GLN HE22 H 7.853 0.020 1 565 59 59 GLN CA C 55.353 0.3 1 566 59 59 GLN CB C 27.480 0.3 1 567 59 59 GLN CG C 33.401 0.3 1 568 59 59 GLN N N 124.236 0.3 1 569 59 59 GLN NE2 N 115.882 0.3 1 570 60 60 GLU H H 9.450 0.020 1 571 60 60 GLU HA H 3.801 0.020 1 572 60 60 GLU HB2 H 1.668 0.020 2 573 60 60 GLU HB3 H 1.621 0.020 2 574 60 60 GLU HG2 H 2.146 0.020 1 575 60 60 GLU HG3 H 2.146 0.020 1 576 60 60 GLU CA C 56.905 0.3 1 577 60 60 GLU CB C 28.357 0.3 1 578 60 60 GLU CG C 34.832 0.3 1 579 60 60 GLU N N 127.815 0.3 1 580 61 61 MET H H 7.018 0.020 1 581 61 61 MET HA H 4.604 0.020 1 582 61 61 MET HB2 H 2.182 0.020 2 583 61 61 MET HB3 H 1.722 0.020 2 584 61 61 MET HG2 H 2.300 0.020 1 585 61 61 MET HG3 H 2.300 0.020 1 586 61 61 MET CA C 50.855 0.3 1 587 61 61 MET CB C 34.159 0.3 1 588 61 61 MET CG C 28.351 0.3 1 589 61 61 MET N N 110.774 0.3 1 590 62 62 SER H H 8.823 0.020 1 591 62 62 SER HA H 4.261 0.020 1 592 62 62 SER HB2 H 4.247 0.020 2 593 62 62 SER HB3 H 3.951 0.020 2 594 62 62 SER CA C 55.432 0.3 1 595 62 62 SER CB C 62.453 0.3 1 596 62 62 SER N N 116.581 0.3 1 597 63 63 ASN H H 9.066 0.020 1 598 63 63 ASN HA H 3.575 0.020 1 599 63 63 ASN HB2 H 2.640 0.020 2 600 63 63 ASN HB3 H 2.456 0.020 2 601 63 63 ASN HD21 H 7.448 0.020 1 602 63 63 ASN HD22 H 6.876 0.020 1 603 63 63 ASN CA C 53.766 0.3 1 604 63 63 ASN CB C 34.035 0.3 1 605 63 63 ASN N N 120.481 0.3 1 606 63 63 ASN ND2 N 108.515 0.3 1 607 64 64 GLU H H 8.605 0.020 1 608 64 64 GLU HA H 3.850 0.020 1 609 64 64 GLU HB2 H 1.852 0.020 2 610 64 64 GLU HB3 H 1.782 0.020 2 611 64 64 GLU HG2 H 2.279 0.020 1 612 64 64 GLU HG3 H 2.279 0.020 1 613 64 64 GLU CA C 57.420 0.3 1 614 64 64 GLU CB C 26.084 0.3 1 615 64 64 GLU CG C 33.811 0.3 1 616 64 64 GLU N N 117.289 0.3 1 617 65 65 GLU H H 7.516 0.020 1 618 65 65 GLU HA H 3.774 0.020 1 619 65 65 GLU HB2 H 2.044 0.020 2 620 65 65 GLU HB3 H 1.950 0.020 2 621 65 65 GLU HG2 H 2.172 0.020 1 622 65 65 GLU HG3 H 2.172 0.020 1 623 65 65 GLU CA C 56.457 0.3 1 624 65 65 GLU CB C 27.146 0.3 1 625 65 65 GLU CG C 34.926 0.3 1 626 65 65 GLU N N 121.086 0.3 1 627 66 66 ILE H H 7.993 0.020 1 628 66 66 ILE HA H 2.712 0.020 1 629 66 66 ILE HB H 0.866 0.020 1 630 66 66 ILE HG12 H 0.814 0.020 2 631 66 66 ILE HG13 H -1.351 0.020 2 632 66 66 ILE HG2 H -0.260 0.020 1 633 66 66 ILE HD1 H -0.951 0.020 1 634 66 66 ILE CA C 62.737 0.3 1 635 66 66 ILE CB C 34.595 0.3 1 636 66 66 ILE CG1 C 24.604 0.3 1 637 66 66 ILE CG2 C 12.562 0.3 1 638 66 66 ILE CD1 C 11.862 0.3 1 639 66 66 ILE N N 122.354 0.3 1 640 67 67 ASN H H 7.537 0.020 1 641 67 67 ASN HA H 3.831 0.020 1 642 67 67 ASN HB2 H 2.670 0.020 2 643 67 67 ASN HB3 H 2.481 0.020 2 644 67 67 ASN HD21 H 7.263 0.020 1 645 67 67 ASN HD22 H 6.833 0.020 1 646 67 67 ASN CA C 52.924 0.3 1 647 67 67 ASN CB C 33.214 0.3 1 648 67 67 ASN N N 117.573 0.3 1 649 67 67 ASN ND2 N 110.291 0.3 1 650 68 68 GLU H H 7.803 0.020 1 651 68 68 GLU HA H 3.948 0.020 1 652 68 68 GLU HB2 H 1.908 0.020 2 653 68 68 GLU HB3 H 1.882 0.020 2 654 68 68 GLU HG2 H 2.099 0.020 1 655 68 68 GLU HG3 H 2.099 0.020 1 656 68 68 GLU CA C 56.489 0.3 1 657 68 68 GLU CB C 26.644 0.3 1 658 68 68 GLU CG C 33.139 0.3 1 659 68 68 GLU N N 120.071 0.3 1 660 69 69 GLU H H 7.826 0.020 1 661 69 69 GLU HA H 3.850 0.020 1 662 69 69 GLU HB2 H 2.107 0.020 2 663 69 69 GLU HB3 H 2.022 0.020 2 664 69 69 GLU HG2 H 2.280 0.020 1 665 69 69 GLU HG3 H 2.280 0.020 1 666 69 69 GLU CA C 57.180 0.3 1 667 69 69 GLU CB C 26.632 0.3 1 668 69 69 GLU CG C 34.771 0.3 1 669 69 69 GLU N N 122.024 0.3 1 670 70 70 LEU H H 7.797 0.020 1 671 70 70 LEU HA H 4.142 0.020 1 672 70 70 LEU HB2 H 1.576 0.020 2 673 70 70 LEU HB3 H 1.369 0.020 2 674 70 70 LEU HG H 1.771 0.020 1 675 70 70 LEU HD1 H 0.417 0.020 2 676 70 70 LEU HD2 H 0.808 0.020 2 677 70 70 LEU CA C 52.682 0.3 1 678 70 70 LEU CB C 40.919 0.3 1 679 70 70 LEU CG C 23.118 0.3 1 680 70 70 LEU CD1 C 24.345 0.3 1 681 70 70 LEU CD2 C 20.045 0.3 1 682 70 70 LEU N N 116.097 0.3 1 683 71 71 GLY H H 7.771 0.020 1 684 71 71 GLY HA2 H 3.925 0.020 2 685 71 71 GLY HA3 H 3.760 0.020 2 686 71 71 GLY CA C 43.335 0.3 1 687 71 71 GLY N N 107.949 0.3 1 688 72 72 ILE H H 7.690 0.020 1 689 72 72 ILE HA H 4.146 0.020 1 690 72 72 ILE HB H 1.560 0.020 1 691 72 72 ILE HG12 H 1.207 0.020 2 692 72 72 ILE HG13 H 0.831 0.020 2 693 72 72 ILE HG2 H 0.687 0.020 1 694 72 72 ILE HD1 H 0.602 0.020 1 695 72 72 ILE CA C 57.948 0.3 1 696 72 72 ILE CB C 37.194 0.3 1 697 72 72 ILE CG1 C 23.770 0.3 1 698 72 72 ILE CG2 C 14.440 0.3 1 699 72 72 ILE CD1 C 11.067 0.3 1 700 72 72 ILE N N 116.784 0.3 1 701 73 73 GLY H H 8.271 0.020 1 702 73 73 GLY HA2 H 3.811 0.020 2 703 73 73 GLY HA3 H 3.687 0.020 2 704 73 73 GLY CA C 42.360 0.3 1 705 73 73 GLY N N 111.618 0.3 1 706 74 74 GLN H H 8.065 0.020 1 707 74 74 GLN HA H 4.111 0.020 1 708 74 74 GLN HB2 H 1.962 0.020 2 709 74 74 GLN HB3 H 1.773 0.020 2 710 74 74 GLN HG2 H 2.242 0.020 1 711 74 74 GLN HG3 H 2.242 0.020 1 712 74 74 GLN HE21 H 7.515 0.020 1 713 74 74 GLN HE22 H 6.787 0.020 1 714 74 74 GLN CA C 53.270 0.3 1 715 74 74 GLN CB C 27.553 0.3 1 716 74 74 GLN CG C 30.578 0.3 1 717 74 74 GLN N N 118.539 0.3 1 718 74 74 GLN NE2 N 112.249 0.3 1 719 75 75 ASP H H 8.344 0.020 1 720 75 75 ASP HA H 4.435 0.020 1 721 75 75 ASP HB2 H 2.557 0.020 2 722 75 75 ASP HB3 H 2.434 0.020 2 723 75 75 ASP CA C 51.671 0.3 1 724 75 75 ASP CB C 38.602 0.3 1 725 75 75 ASP N N 120.799 0.3 1 726 76 76 GLU H H 8.200 0.020 1 727 76 76 GLU HA H 4.135 0.020 1 728 76 76 GLU HB2 H 1.933 0.020 2 729 76 76 GLU HB3 H 1.827 0.020 2 730 76 76 GLU HG2 H 2.123 0.020 1 731 76 76 GLU HG3 H 2.123 0.020 1 732 76 76 GLU CA C 53.901 0.3 1 733 76 76 GLU CB C 27.337 0.3 1 734 76 76 GLU CG C 33.387 0.3 1 735 76 76 GLU N N 121.480 0.3 1 736 77 77 ALA H H 8.300 0.020 1 737 77 77 ALA HA H 4.158 0.020 1 738 77 77 ALA HB H 1.298 0.020 1 739 77 77 ALA CA C 50.189 0.3 1 740 77 77 ALA CB C 16.556 0.3 1 741 77 77 ALA N N 124.427 0.3 1 742 78 78 ASP H H 8.161 0.020 1 743 78 78 ASP HA H 4.534 0.020 1 744 78 78 ASP HB2 H 2.658 0.020 2 745 78 78 ASP HB3 H 2.514 0.020 2 746 78 78 ASP CA C 51.598 0.3 1 747 78 78 ASP CB C 38.353 0.3 1 748 78 78 ASP N N 119.121 0.3 1 749 79 79 ALA H H 7.604 0.020 1 750 79 79 ALA HA H 3.990 0.020 1 751 79 79 ALA HB H 1.241 0.020 1 752 79 79 ALA CA C 51.236 0.3 1 753 79 79 ALA CB C 17.509 0.3 1 754 79 79 ALA N N 128.901 0.3 1 stop_ save_