data_26978 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MeCP2 bound to methylated DNA ; _BMRB_accession_number 26978 _BMRB_flat_file_name bmr26978.str _Entry_type original _Submission_date 2016-12-20 _Accession_date 2016-12-20 _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 Sperlazza 'M. Jeannette' . . 2 David Williams C. Jr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 285 "13C chemical shifts" 266 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-08 update BMRB 'update entry citation' 2017-05-23 original author 'original release' stop_ _Original_release_date 2016-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis of MeCP2 Distribution on Non-CpG Methylated and Hydroxymethylated DNA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28450074 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sperlazza 'M. Jeannette' . . 2 Bilinovich Stephanie M. . 3 Sinanan Leander M. . 4 Javier Fatima R. . 5 Williams David C. Jr. stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 429 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1581 _Page_last 1594 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MeCP2-DNA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MeCP2 $MeCP2_MBD 'DNA, chain 1' $BDNF_DNA 'DNA, chain 2' $BDNF_DNA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MeCP2_MBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MeCP2_MBD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MASASPKQRRSIIRDRGPMY DDPTLPEGWTRKLKQRKSGR SAGKYDVYLINPQGKAFRSK VELIAYFEKVGDTSLDPNDF DFTVTGRGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 MET 2 77 ALA 3 78 SER 4 79 ALA 5 80 SER 6 81 PRO 7 82 LYS 8 83 GLN 9 84 ARG 10 85 ARG 11 86 SER 12 87 ILE 13 88 ILE 14 89 ARG 15 90 ASP 16 91 ARG 17 92 GLY 18 93 PRO 19 94 MET 20 95 TYR 21 96 ASP 22 97 ASP 23 98 PRO 24 99 THR 25 100 LEU 26 101 PRO 27 102 GLU 28 103 GLY 29 104 TRP 30 105 THR 31 106 ARG 32 107 LYS 33 108 LEU 34 109 LYS 35 110 GLN 36 111 ARG 37 112 LYS 38 113 SER 39 114 GLY 40 115 ARG 41 116 SER 42 117 ALA 43 118 GLY 44 119 LYS 45 120 TYR 46 121 ASP 47 122 VAL 48 123 TYR 49 124 LEU 50 125 ILE 51 126 ASN 52 127 PRO 53 128 GLN 54 129 GLY 55 130 LYS 56 131 ALA 57 132 PHE 58 133 ARG 59 134 SER 60 135 LYS 61 136 VAL 62 137 GLU 63 138 LEU 64 139 ILE 65 140 ALA 66 141 TYR 67 142 PHE 68 143 GLU 69 144 LYS 70 145 VAL 71 146 GLY 72 147 ASP 73 148 THR 74 149 SER 75 150 LEU 76 151 ASP 77 152 PRO 78 153 ASN 79 154 ASP 80 155 PHE 81 156 ASP 82 157 PHE 83 158 THR 84 159 VAL 85 160 THR 86 161 GLY 87 162 ARG 88 163 GLY 89 164 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_BDNF_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common BDNF_DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 19 _Mol_residue_sequence ; TAGAAGAATTCXGTTCCAG ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DG 4 DA 5 DA 6 DG 7 DA 8 DA 9 DT 10 DT 11 DC 12 1MC 13 DG 14 DT 15 DT 16 DC 17 DC 18 DA 19 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_1MC _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 1-METHYLCYTOSINE _BMRB_code 1MC _PDB_code 1MC _Standard_residue_derivative . _Molecular_mass 125.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N3 N3 N . 0 . ? C4 C4 C . 0 . ? N1 N1 N . 0 . ? CN1 CN1 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 DOUB N3 C4 ? ? SING N3 C2 ? ? SING C4 N4 ? ? SING C4 C5 ? ? SING N1 CN1 ? ? SING N1 C2 ? ? SING N1 C6 ? ? SING CN1 H11 ? ? SING CN1 H12 ? ? SING CN1 H13 ? ? DOUB C2 O2 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MeCP2_MBD Human 9606 Eukaryota Metazoa Homo sapiens 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 $MeCP2_MBD 'recombinant technology' . Escherichia coli . pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MeCP2_MBD 0.75 mM 0.5 1 '[U-99% 13C; U-99% 15N]' $BDNF_DNA 0.75 mM 0.5 1 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium azide' 0.02 '% w/v' . . 'natural abundance' DTT 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' 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 MeCP2 _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 77 2 ALA HA H 4.281 0.000 1 2 77 2 ALA HB H 1.355 0.000 1 3 77 2 ALA C C 178.282 0.000 1 4 77 2 ALA CA C 52.660 0.003 1 5 77 2 ALA CB C 19.152 0.032 1 6 78 3 SER H H 8.372 0.003 1 7 78 3 SER HA H 4.459 0.000 1 8 78 3 SER HB2 H 3.846 0.000 1 9 78 3 SER C C 173.965 0.000 1 10 78 3 SER CA C 58.259 0.048 1 11 78 3 SER CB C 63.917 0.037 1 12 78 3 SER N N 115.120 0.089 1 13 79 4 ALA H H 8.526 0.001 1 14 79 4 ALA HA H 4.358 0.000 1 15 79 4 ALA HB H 1.371 0.000 1 16 79 4 ALA C C 177.432 0.000 1 17 79 4 ALA CA C 52.400 0.024 1 18 79 4 ALA CB C 19.335 0.000 1 19 79 4 ALA N N 126.267 0.028 1 20 80 5 SER H H 8.277 0.001 1 21 80 5 SER CA C 56.291 0.027 1 22 80 5 SER CB C 63.350 0.000 1 23 80 5 SER N N 116.310 0.025 1 24 81 6 PRO HA H 4.415 0.003 1 25 81 6 PRO HB2 H 2.285 0.003 2 26 81 6 PRO HB3 H 1.886 0.003 2 27 81 6 PRO HG2 H 1.941 0.001 2 28 81 6 PRO HG3 H 1.992 0.001 2 29 81 6 PRO HD2 H 3.684 0.001 2 30 81 6 PRO HD3 H 3.774 0.001 2 31 81 6 PRO C C 176.868 0.000 1 32 81 6 PRO CA C 63.322 0.028 1 33 81 6 PRO CB C 32.108 0.078 1 34 81 6 PRO CG C 27.321 0.068 1 35 81 6 PRO CD C 50.757 0.030 1 36 82 7 LYS H H 8.426 0.002 1 37 82 7 LYS HA H 4.257 0.002 1 38 82 7 LYS HB2 H 1.722 0.001 2 39 82 7 LYS HB3 H 1.787 0.002 2 40 82 7 LYS HG2 H 1.440 0.000 1 41 82 7 LYS HD2 H 1.659 0.000 1 42 82 7 LYS HE2 H 2.986 0.000 2 43 82 7 LYS HE3 H 3.029 0.000 2 44 82 7 LYS C C 176.367 0.000 1 45 82 7 LYS CA C 56.285 0.012 1 46 82 7 LYS CB C 33.120 0.041 1 47 82 7 LYS CG C 24.913 0.046 1 48 82 7 LYS CD C 29.177 0.020 1 49 82 7 LYS CE C 42.145 0.048 1 50 82 7 LYS N N 121.779 0.030 1 51 83 8 GLN H H 8.392 0.002 1 52 83 8 GLN HA H 4.324 0.004 1 53 83 8 GLN HB2 H 1.943 0.005 2 54 83 8 GLN HB3 H 2.028 0.001 2 55 83 8 GLN HG2 H 2.329 0.000 1 56 83 8 GLN C C 175.648 0.000 1 57 83 8 GLN CA C 55.680 0.081 1 58 83 8 GLN CB C 29.876 0.051 1 59 83 8 GLN CG C 33.909 0.027 1 60 83 8 GLN N N 121.835 0.026 1 61 84 9 ARG H H 8.532 0.003 1 62 84 9 ARG HA H 4.370 0.000 1 63 84 9 ARG HB2 H 1.750 0.001 2 64 84 9 ARG HB3 H 1.843 0.000 2 65 84 9 ARG HG2 H 1.606 0.003 1 66 84 9 ARG HD2 H 3.187 0.000 1 67 84 9 ARG C C 176.132 0.000 1 68 84 9 ARG CA C 55.778 0.023 1 69 84 9 ARG CB C 31.072 0.064 1 70 84 9 ARG CG C 27.118 0.075 1 71 84 9 ARG CD C 43.448 0.072 1 72 84 9 ARG N N 123.439 0.029 1 73 85 10 ARG H H 8.714 0.003 1 74 85 10 ARG HA H 4.308 0.000 1 75 85 10 ARG HB2 H 1.823 0.009 1 76 85 10 ARG C C 175.946 0.000 1 77 85 10 ARG CA C 56.465 0.040 1 78 85 10 ARG CB C 30.894 0.054 1 79 85 10 ARG CG C 27.327 0.000 1 80 85 10 ARG CD C 43.455 0.000 1 81 85 10 ARG N N 123.512 0.035 1 82 86 11 SER H H 8.335 0.006 1 83 86 11 SER CA C 57.636 0.000 1 84 86 11 SER CB C 63.977 0.000 1 85 86 11 SER N N 117.013 0.078 1 86 89 14 ARG HB2 H 1.822 0.000 1 87 89 14 ARG C C 176.900 0.000 1 88 89 14 ARG CA C 57.539 0.006 1 89 89 14 ARG CB C 30.586 0.000 1 90 90 15 ASP H H 8.231 0.002 1 91 90 15 ASP HA H 4.526 0.000 1 92 90 15 ASP HB2 H 2.691 0.003 1 93 90 15 ASP C C 176.483 0.000 1 94 90 15 ASP CA C 55.475 0.066 1 95 90 15 ASP CB C 40.820 0.059 1 96 90 15 ASP N N 118.768 0.021 1 97 91 16 ARG H H 8.117 0.004 1 98 91 16 ARG HA H 4.411 0.000 1 99 91 16 ARG HB2 H 1.800 0.000 2 100 91 16 ARG HB3 H 1.955 0.008 2 101 91 16 ARG HG2 H 1.673 0.000 2 102 91 16 ARG HG3 H 1.593 0.000 2 103 91 16 ARG HD2 H 3.153 0.000 1 104 91 16 ARG C C 176.634 0.000 1 105 91 16 ARG CA C 56.494 0.079 1 106 91 16 ARG CB C 31.764 0.041 1 107 91 16 ARG CG C 27.072 0.000 1 108 91 16 ARG CD C 43.645 0.000 1 109 91 16 ARG N N 119.075 0.084 1 110 92 17 GLY H H 8.018 0.008 1 111 92 17 GLY HA2 H 4.144 0.000 2 112 92 17 GLY HA3 H 4.375 0.000 2 113 92 17 GLY CA C 44.003 0.021 1 114 92 17 GLY N N 108.916 0.052 1 115 93 18 PRO HA H 4.763 0.000 1 116 93 18 PRO HB2 H 2.355 0.001 2 117 93 18 PRO HB3 H 2.086 0.005 2 118 93 18 PRO HG2 H 1.797 0.000 2 119 93 18 PRO HG3 H 1.888 0.001 2 120 93 18 PRO HD2 H 3.560 0.000 2 121 93 18 PRO HD3 H 3.498 0.000 2 122 93 18 PRO C C 175.986 0.000 1 123 93 18 PRO CA C 62.720 0.013 1 124 93 18 PRO CB C 34.431 0.051 1 125 93 18 PRO CG C 24.813 0.051 1 126 93 18 PRO CD C 50.217 0.016 1 127 94 19 MET H H 8.635 0.001 1 128 94 19 MET CA C 56.687 0.000 1 129 94 19 MET CB C 33.152 0.000 1 130 94 19 MET N N 122.242 0.025 1 131 98 23 PRO HA H 4.615 0.002 1 132 98 23 PRO HB2 H 2.350 0.001 2 133 98 23 PRO HB3 H 2.077 0.001 2 134 98 23 PRO HG2 H 1.928 0.000 2 135 98 23 PRO HG3 H 2.034 0.000 2 136 98 23 PRO C C 176.926 0.000 1 137 98 23 PRO CA C 63.542 0.042 1 138 98 23 PRO CB C 32.330 0.048 1 139 98 23 PRO CG C 26.461 0.047 1 140 98 23 PRO CD C 51.202 0.021 1 141 99 24 THR H H 8.384 0.002 1 142 99 24 THR HA H 4.303 0.000 1 143 99 24 THR HB H 4.218 0.002 1 144 99 24 THR HG2 H 1.126 0.000 1 145 99 24 THR C C 175.518 0.000 1 146 99 24 THR CA C 62.287 0.069 1 147 99 24 THR CB C 69.328 0.103 1 148 99 24 THR CG2 C 21.592 0.014 1 149 99 24 THR N N 110.412 0.062 1 150 100 25 LEU H H 6.830 0.006 1 151 100 25 LEU HA H 4.054 0.001 1 152 100 25 LEU HB2 H 1.346 0.003 2 153 100 25 LEU HB3 H 1.645 0.000 2 154 100 25 LEU HG H 1.041 0.001 1 155 100 25 LEU HD1 H 0.797 0.001 1 156 100 25 LEU CA C 53.479 0.021 1 157 100 25 LEU CB C 41.742 0.068 1 158 100 25 LEU CG C 26.773 0.069 1 159 100 25 LEU CD1 C 24.511 0.027 1 160 100 25 LEU N N 123.831 0.164 1 161 101 26 PRO HA H 4.330 0.004 1 162 101 26 PRO HB2 H 2.283 0.003 2 163 101 26 PRO HB3 H 1.812 0.005 2 164 101 26 PRO HG2 H 1.542 0.000 2 165 101 26 PRO HG3 H 1.184 0.000 2 166 101 26 PRO HD2 H 3.173 0.000 2 167 101 26 PRO HD3 H 2.489 0.000 2 168 101 26 PRO C C 175.677 0.000 1 169 101 26 PRO CA C 62.268 0.025 1 170 101 26 PRO CB C 31.108 0.060 1 171 101 26 PRO CG C 27.464 0.015 1 172 101 26 PRO CD C 49.811 0.016 1 173 102 27 GLU H H 8.332 0.002 1 174 102 27 GLU HA H 4.073 0.001 1 175 102 27 GLU HB2 H 2.077 0.000 2 176 102 27 GLU HB3 H 1.977 0.000 2 177 102 27 GLU HG2 H 2.300 0.001 1 178 102 27 GLU C C 177.843 0.000 1 179 102 27 GLU CA C 58.445 0.022 1 180 102 27 GLU CB C 29.818 0.056 1 181 102 27 GLU CG C 35.826 0.038 1 182 102 27 GLU N N 120.580 0.042 1 183 103 28 GLY H H 8.888 0.001 1 184 103 28 GLY HA2 H 4.335 0.000 2 185 103 28 GLY HA3 H 3.705 0.002 2 186 103 28 GLY C C 174.619 0.000 1 187 103 28 GLY CA C 45.518 0.056 1 188 103 28 GLY N N 114.467 0.012 1 189 104 29 TRP H H 8.466 0.003 1 190 104 29 TRP HA H 5.185 0.000 1 191 104 29 TRP HB2 H 3.464 0.006 2 192 104 29 TRP HB3 H 3.187 0.005 2 193 104 29 TRP C C 176.709 0.000 1 194 104 29 TRP CA C 57.480 0.019 1 195 104 29 TRP CB C 30.042 0.074 1 196 104 29 TRP N N 122.208 0.046 1 197 105 30 THR H H 9.158 0.004 1 198 105 30 THR HA H 4.699 0.000 1 199 105 30 THR HB H 4.057 0.000 1 200 105 30 THR HG2 H 1.169 0.000 1 201 105 30 THR CA C 61.107 0.040 1 202 105 30 THR CB C 72.966 0.024 1 203 105 30 THR CG2 C 22.248 0.104 1 204 105 30 THR N N 113.055 0.042 1 205 106 31 ARG HA H 5.243 0.005 1 206 106 31 ARG HG2 H 1.453 0.000 1 207 106 31 ARG C C 174.649 0.000 1 208 106 31 ARG CA C 54.528 0.019 1 209 106 31 ARG CB C 33.429 0.090 1 210 106 31 ARG CG C 27.641 0.000 1 211 107 32 LYS H H 9.556 0.005 1 212 107 32 LYS HA H 4.868 0.005 1 213 107 32 LYS HB2 H 1.695 0.003 2 214 107 32 LYS HB3 H 1.862 0.006 2 215 107 32 LYS HG2 H 1.261 0.000 2 216 107 32 LYS HG3 H 1.447 0.000 2 217 107 32 LYS HD2 H 1.645 0.000 1 218 107 32 LYS HE2 H 2.837 0.000 1 219 107 32 LYS C C 173.841 0.000 1 220 107 32 LYS CA C 55.123 0.047 1 221 107 32 LYS CB C 36.026 0.051 1 222 107 32 LYS CG C 25.074 0.029 1 223 107 32 LYS CD C 29.323 0.055 1 224 107 32 LYS CE C 42.033 0.025 1 225 107 32 LYS N N 127.293 0.079 1 226 108 33 LEU H H 9.095 0.004 1 227 108 33 LEU HA H 5.402 0.004 1 228 108 33 LEU HB2 H 1.661 0.011 1 229 108 33 LEU HG H 1.554 0.000 1 230 108 33 LEU HD1 H 0.619 0.000 2 231 108 33 LEU HD2 H 0.431 0.000 2 232 108 33 LEU C C 177.399 0.000 1 233 108 33 LEU CA C 53.857 0.074 1 234 108 33 LEU CB C 43.626 0.072 1 235 108 33 LEU CG C 29.227 0.036 1 236 108 33 LEU CD1 C 25.839 0.030 2 237 108 33 LEU CD2 C 25.895 0.009 2 238 108 33 LEU N N 127.633 0.026 1 239 109 34 LYS H H 8.927 0.003 1 240 109 34 LYS HB2 H 2.025 0.002 1 241 109 34 LYS C C 175.174 0.000 1 242 109 34 LYS CA C 55.285 0.040 1 243 109 34 LYS CB C 36.146 0.021 1 244 109 34 LYS CG C 25.330 0.000 1 245 109 34 LYS CD C 29.397 0.000 1 246 109 34 LYS CE C 42.002 0.000 1 247 109 34 LYS N N 122.794 0.066 1 248 110 35 GLN H H 9.081 0.005 1 249 110 35 GLN HA H 4.553 0.003 1 250 110 35 GLN HB2 H 1.893 0.000 2 251 110 35 GLN HB3 H 1.559 0.000 2 252 110 35 GLN HG2 H 1.919 0.000 2 253 110 35 GLN HG3 H 1.248 0.000 2 254 110 35 GLN C C 176.582 0.000 1 255 110 35 GLN CA C 54.718 0.063 1 256 110 35 GLN CB C 30.624 0.042 1 257 110 35 GLN CG C 33.834 0.035 1 258 110 35 GLN N N 127.511 0.051 1 259 111 36 ARG H H 9.284 0.002 1 260 111 36 ARG HA H 4.401 0.002 1 261 111 36 ARG HB2 H 1.861 0.000 2 262 111 36 ARG HB3 H 1.632 0.000 2 263 111 36 ARG C C 178.705 0.000 1 264 111 36 ARG CA C 57.950 0.036 1 265 111 36 ARG CB C 30.563 0.002 1 266 111 36 ARG N N 128.275 0.070 1 267 112 37 LYS H H 9.190 0.005 1 268 112 37 LYS HA H 4.400 0.000 1 269 112 37 LYS HB2 H 1.870 0.002 1 270 112 37 LYS HG2 H 1.555 0.000 2 271 112 37 LYS HG3 H 1.450 0.000 2 272 112 37 LYS HD2 H 1.669 0.000 1 273 112 37 LYS C C 176.280 0.000 1 274 112 37 LYS CA C 57.046 0.045 1 275 112 37 LYS CB C 34.864 0.060 1 276 112 37 LYS CG C 24.765 0.028 1 277 112 37 LYS CD C 29.028 0.000 1 278 112 37 LYS CE C 42.110 0.000 1 279 112 37 LYS N N 124.534 0.056 1 280 113 38 SER H H 8.340 0.005 1 281 113 38 SER HA H 4.755 0.000 1 282 113 38 SER HB2 H 3.793 0.002 1 283 113 38 SER C C 171.555 0.000 1 284 113 38 SER CA C 57.538 0.035 1 285 113 38 SER CB C 66.028 0.050 1 286 113 38 SER N N 116.406 0.098 1 287 114 39 GLY H H 8.042 0.002 1 288 114 39 GLY HA2 H 4.375 0.000 2 289 114 39 GLY HA3 H 3.788 0.000 2 290 114 39 GLY C C 175.906 0.000 1 291 114 39 GLY CA C 43.971 0.033 1 292 114 39 GLY N N 102.651 0.032 1 293 115 40 ARG H H 8.891 0.001 1 294 115 40 ARG HA H 4.036 0.001 1 295 115 40 ARG HB2 H 1.888 0.001 1 296 115 40 ARG HG2 H 1.697 0.000 2 297 115 40 ARG HG3 H 1.756 0.000 2 298 115 40 ARG HD2 H 3.252 0.000 1 299 115 40 ARG C C 178.105 0.000 1 300 115 40 ARG CA C 59.065 0.027 1 301 115 40 ARG CB C 29.974 0.044 1 302 115 40 ARG CG C 27.568 0.060 1 303 115 40 ARG CD C 43.479 0.026 1 304 115 40 ARG N N 122.357 0.019 1 305 116 41 SER H H 8.359 0.003 1 306 116 41 SER HA H 4.345 0.000 1 307 116 41 SER HB2 H 4.078 0.000 1 308 116 41 SER C C 172.456 0.000 1 309 116 41 SER CA C 57.329 0.017 1 310 116 41 SER CB C 62.995 0.055 1 311 116 41 SER N N 110.497 0.040 1 312 117 42 ALA H H 6.813 0.002 1 313 117 42 ALA HA H 3.297 0.004 1 314 117 42 ALA HB H 1.034 0.002 1 315 117 42 ALA C C 177.959 0.000 1 316 117 42 ALA CA C 54.358 0.009 1 317 117 42 ALA CB C 17.749 0.033 1 318 117 42 ALA N N 123.393 0.054 1 319 118 43 GLY H H 8.261 0.005 1 320 118 43 GLY HA2 H 4.379 0.000 2 321 118 43 GLY HA3 H 3.358 0.000 2 322 118 43 GLY C C 174.647 0.000 1 323 118 43 GLY CA C 44.514 0.029 1 324 118 43 GLY N N 111.180 0.073 1 325 119 44 LYS H H 7.830 0.002 1 326 119 44 LYS HA H 4.297 0.000 1 327 119 44 LYS HB2 H 1.866 0.000 1 328 119 44 LYS C C 174.702 0.000 1 329 119 44 LYS CA C 56.324 0.039 1 330 119 44 LYS CB C 33.070 0.037 1 331 119 44 LYS N N 121.842 0.049 1 332 120 45 TYR H H 8.899 0.007 1 333 120 45 TYR HA H 5.244 0.000 1 334 120 45 TYR HB2 H 2.667 0.000 2 335 120 45 TYR HB3 H 2.515 0.000 2 336 120 45 TYR C C 175.238 0.000 1 337 120 45 TYR CA C 58.007 0.019 1 338 120 45 TYR CB C 41.783 0.020 1 339 120 45 TYR N N 119.005 0.056 1 340 121 46 ASP H H 8.700 0.014 1 341 121 46 ASP HA H 5.020 0.000 1 342 121 46 ASP HB2 H 2.061 0.000 2 343 121 46 ASP HB3 H 2.500 0.000 2 344 121 46 ASP C C 174.112 0.000 1 345 121 46 ASP CA C 53.579 0.013 1 346 121 46 ASP CB C 45.519 0.000 1 347 121 46 ASP N N 117.250 0.098 1 348 122 47 VAL H H 8.585 0.006 1 349 122 47 VAL CA C 62.507 0.000 1 350 122 47 VAL CB C 33.333 0.000 1 351 122 47 VAL N N 121.254 0.053 1 352 123 48 TYR HA H 5.293 0.000 1 353 123 48 TYR HB2 H 2.962 0.000 2 354 123 48 TYR HB3 H 2.722 0.000 2 355 123 48 TYR C C 174.431 0.000 1 356 123 48 TYR CA C 56.005 0.007 1 357 123 48 TYR CB C 40.888 0.000 1 358 124 49 LEU H H 9.090 0.005 1 359 124 49 LEU HA H 5.428 0.000 1 360 124 49 LEU HB2 H 1.902 0.000 2 361 124 49 LEU HB3 H 1.570 0.000 2 362 124 49 LEU C C 175.790 0.000 1 363 124 49 LEU CA C 53.363 0.050 1 364 124 49 LEU CB C 43.152 0.035 1 365 124 49 LEU N N 122.458 0.085 1 366 125 50 ILE H H 9.596 0.003 1 367 125 50 ILE HA H 5.043 0.000 1 368 125 50 ILE HB H 1.970 0.000 1 369 125 50 ILE C C 176.368 0.000 1 370 125 50 ILE CA C 58.930 0.013 1 371 125 50 ILE CB C 38.091 0.061 1 372 125 50 ILE N N 124.266 0.026 1 373 126 51 ASN H H 8.460 0.009 1 374 126 51 ASN CA C 51.213 0.000 1 375 126 51 ASN CB C 36.538 0.000 1 376 126 51 ASN N N 126.680 0.129 1 377 127 52 PRO HA H 4.212 0.000 1 378 127 52 PRO HB2 H 2.374 0.000 2 379 127 52 PRO HB3 H 1.733 0.000 2 380 127 52 PRO C C 180.431 0.000 1 381 127 52 PRO CA C 65.130 0.010 1 382 127 52 PRO CB C 29.953 0.000 1 383 128 53 GLN H H 6.909 0.005 1 384 128 53 GLN HA H 4.275 0.000 1 385 128 53 GLN HB2 H 2.231 0.000 2 386 128 53 GLN HB3 H 1.991 0.000 2 387 128 53 GLN C C 176.224 0.000 1 388 128 53 GLN CA C 56.156 0.007 1 389 128 53 GLN CB C 28.440 0.056 1 390 128 53 GLN N N 112.990 0.107 1 391 129 54 GLY H H 8.104 0.001 1 392 129 54 GLY HA2 H 3.369 0.000 2 393 129 54 GLY HA3 H 4.097 0.000 2 394 129 54 GLY C C 173.668 0.000 1 395 129 54 GLY CA C 45.312 0.005 1 396 129 54 GLY N N 108.559 0.015 1 397 130 55 LYS H H 7.710 0.002 1 398 130 55 LYS HA H 4.016 0.000 1 399 130 55 LYS HB2 H 1.274 0.000 1 400 130 55 LYS C C 173.318 0.000 1 401 130 55 LYS CA C 55.411 0.018 1 402 130 55 LYS CB C 32.333 0.024 1 403 130 55 LYS N N 124.005 0.041 1 404 131 56 ALA H H 8.096 0.003 1 405 131 56 ALA HA H 5.079 0.000 1 406 131 56 ALA HB H 1.240 0.001 1 407 131 56 ALA C C 177.177 0.000 1 408 131 56 ALA CA C 50.529 0.023 1 409 131 56 ALA CB C 21.723 0.056 1 410 131 56 ALA N N 126.237 0.046 1 411 132 57 PHE H H 9.668 0.002 1 412 132 57 PHE HA H 4.941 0.000 1 413 132 57 PHE HB2 H 3.161 0.000 1 414 132 57 PHE C C 176.433 0.000 1 415 132 57 PHE CA C 57.547 0.005 1 416 132 57 PHE CB C 42.980 0.027 1 417 132 57 PHE N N 119.828 0.034 1 418 133 58 ARG H H 9.409 0.004 1 419 133 58 ARG HA H 4.889 0.000 1 420 133 58 ARG HB2 H 1.875 0.000 2 421 133 58 ARG HB3 H 1.688 0.000 2 422 133 58 ARG C C 175.399 0.000 1 423 133 58 ARG CA C 55.143 0.061 1 424 133 58 ARG CB C 32.427 0.001 1 425 133 58 ARG N N 118.584 0.050 1 426 134 59 SER H H 7.259 0.003 1 427 134 59 SER HB2 H 3.287 0.000 1 428 134 59 SER C C 173.338 0.000 1 429 134 59 SER CA C 55.956 0.007 1 430 134 59 SER CB C 66.367 0.048 1 431 134 59 SER N N 112.576 0.089 1 432 135 60 LYS H H 8.949 0.010 1 433 135 60 LYS HA H 3.790 0.000 1 434 135 60 LYS HB2 H 1.878 0.000 1 435 135 60 LYS C C 177.722 0.000 1 436 135 60 LYS CA C 59.370 0.017 1 437 135 60 LYS CB C 31.985 0.000 1 438 135 60 LYS N N 121.872 0.109 1 439 136 61 VAL H H 7.701 0.004 1 440 136 61 VAL HA H 3.659 0.000 1 441 136 61 VAL HB H 2.096 0.000 1 442 136 61 VAL C C 178.897 0.000 1 443 136 61 VAL CA C 66.477 0.013 1 444 136 61 VAL CB C 31.685 0.058 1 445 136 61 VAL N N 118.870 0.087 1 446 137 62 GLU H H 7.428 0.005 1 447 137 62 GLU HA H 4.218 0.000 1 448 137 62 GLU HB2 H 2.470 0.000 2 449 137 62 GLU HB3 H 2.396 0.000 2 450 137 62 GLU C C 180.207 0.000 1 451 137 62 GLU CA C 59.195 0.007 1 452 137 62 GLU CB C 30.881 0.012 1 453 137 62 GLU N N 119.850 0.072 1 454 138 63 LEU H H 7.429 0.004 1 455 138 63 LEU HA H 3.423 0.000 1 456 138 63 LEU HB2 H 1.576 0.000 1 457 138 63 LEU C C 177.071 0.000 1 458 138 63 LEU CA C 57.737 0.063 1 459 138 63 LEU CB C 42.116 0.089 1 460 138 63 LEU N N 120.816 0.075 1 461 139 64 ILE H H 8.313 0.003 1 462 139 64 ILE HA H 3.506 0.000 1 463 139 64 ILE HB H 1.820 0.000 1 464 139 64 ILE C C 178.567 0.000 1 465 139 64 ILE CA C 66.026 0.042 1 466 139 64 ILE CB C 38.542 0.000 1 467 139 64 ILE N N 118.787 0.038 1 468 140 65 ALA H H 7.577 0.002 1 469 140 65 ALA HA H 4.209 0.000 1 470 140 65 ALA HB H 1.552 0.000 1 471 140 65 ALA C C 180.420 0.000 1 472 140 65 ALA CA C 54.893 0.023 1 473 140 65 ALA CB C 18.061 0.024 1 474 140 65 ALA N N 120.149 0.033 1 475 141 66 TYR H H 7.809 0.007 1 476 141 66 TYR HA H 4.412 0.000 1 477 141 66 TYR HB2 H 3.416 0.000 2 478 141 66 TYR HB3 H 2.937 0.000 2 479 141 66 TYR C C 177.039 0.000 1 480 141 66 TYR CA C 61.506 0.005 1 481 141 66 TYR CB C 39.349 0.023 1 482 141 66 TYR N N 120.667 0.116 1 483 142 67 PHE H H 8.908 0.007 1 484 142 67 PHE HA H 4.466 0.000 1 485 142 67 PHE HB2 H 3.209 0.000 2 486 142 67 PHE HB3 H 3.676 0.000 2 487 142 67 PHE C C 179.444 0.000 1 488 142 67 PHE CA C 58.263 0.063 1 489 142 67 PHE CB C 36.471 0.014 1 490 142 67 PHE N N 118.615 0.051 1 491 143 68 GLU H H 8.204 0.001 1 492 143 68 GLU HA H 4.099 0.000 1 493 143 68 GLU HB2 H 2.191 0.000 2 494 143 68 GLU HB3 H 2.097 0.000 2 495 143 68 GLU C C 180.403 0.000 1 496 143 68 GLU CA C 59.274 0.002 1 497 143 68 GLU CB C 29.378 0.018 1 498 143 68 GLU N N 118.414 0.039 1 499 144 69 LYS H H 7.825 0.005 1 500 144 69 LYS HA H 4.070 0.000 1 501 144 69 LYS HB2 H 2.041 0.000 1 502 144 69 LYS C C 179.147 0.000 1 503 144 69 LYS CA C 59.436 0.022 1 504 144 69 LYS CB C 32.490 0.049 1 505 144 69 LYS N N 121.271 0.088 1 506 145 70 VAL H H 8.000 0.001 1 507 145 70 VAL HA H 4.269 0.000 1 508 145 70 VAL HB H 2.296 0.000 1 509 145 70 VAL C C 177.063 0.000 1 510 145 70 VAL CA C 61.785 0.031 1 511 145 70 VAL CB C 31.698 0.046 1 512 145 70 VAL N N 110.187 0.080 1 513 146 71 GLY H H 7.752 0.001 1 514 146 71 GLY HA2 H 3.967 0.000 2 515 146 71 GLY HA3 H 3.856 0.000 2 516 146 71 GLY C C 174.151 0.000 1 517 146 71 GLY CA C 46.659 0.015 1 518 146 71 GLY N N 112.086 0.029 1 519 147 72 ASP H H 8.109 0.001 1 520 147 72 ASP HA H 4.783 0.000 1 521 147 72 ASP HB2 H 2.668 0.000 2 522 147 72 ASP HB3 H 2.425 0.000 2 523 147 72 ASP C C 176.592 0.000 1 524 147 72 ASP CA C 53.650 0.058 1 525 147 72 ASP N N 120.290 0.037 1 526 148 73 THR H H 8.390 0.002 1 527 148 73 THR HA H 4.508 0.000 1 528 148 73 THR C C 175.142 0.000 1 529 148 73 THR CA C 60.823 0.018 1 530 148 73 THR CB C 68.864 0.018 1 531 148 73 THR N N 116.416 0.022 1 532 149 74 SER H H 8.619 0.001 1 533 149 74 SER HA H 4.251 0.000 1 534 149 74 SER HB2 H 3.853 0.000 1 535 149 74 SER C C 174.180 0.000 1 536 149 74 SER CA C 60.371 0.032 1 537 149 74 SER CB C 64.276 0.012 1 538 149 74 SER N N 119.050 0.022 1 539 150 75 LEU H H 7.609 0.001 1 540 150 75 LEU HA H 4.374 0.000 1 541 150 75 LEU HB2 H 1.065 0.000 2 542 150 75 LEU HB3 H 0.940 0.000 2 543 150 75 LEU C C 174.637 0.000 1 544 150 75 LEU CA C 53.609 0.029 1 545 150 75 LEU CB C 44.001 0.036 1 546 150 75 LEU N N 123.177 0.019 1 547 151 76 ASP H H 8.802 0.001 1 548 151 76 ASP CA C 50.121 0.000 1 549 151 76 ASP CB C 42.366 0.000 1 550 151 76 ASP N N 122.904 0.040 1 551 152 77 PRO HA H 4.313 0.000 1 552 152 77 PRO HB2 H 2.173 0.000 2 553 152 77 PRO HB3 H 1.979 0.000 2 554 152 77 PRO C C 177.367 0.000 1 555 152 77 PRO CA C 64.885 0.043 1 556 152 77 PRO CB C 32.759 0.039 1 557 153 78 ASN H H 8.720 0.002 1 558 153 78 ASN HA H 4.511 0.000 1 559 153 78 ASN HB2 H 2.754 0.000 1 560 153 78 ASN C C 176.282 0.000 1 561 153 78 ASN CA C 55.345 0.021 1 562 153 78 ASN CB C 38.237 0.025 1 563 153 78 ASN N N 114.385 0.011 1 564 154 79 ASP H H 8.302 0.001 1 565 154 79 ASP HA H 4.505 0.000 1 566 154 79 ASP HB2 H 2.546 0.000 1 567 154 79 ASP C C 175.059 0.000 1 568 154 79 ASP CA C 55.183 0.032 1 569 154 79 ASP CB C 40.298 0.059 1 570 154 79 ASP N N 118.946 0.024 1 571 155 80 PHE H H 7.147 0.004 1 572 155 80 PHE HA H 3.975 0.000 1 573 155 80 PHE HB2 H 2.172 0.000 2 574 155 80 PHE HB3 H 2.902 0.000 2 575 155 80 PHE C C 173.615 0.000 1 576 155 80 PHE CA C 57.706 0.007 1 577 155 80 PHE CB C 39.350 0.054 1 578 155 80 PHE N N 119.489 0.027 1 579 156 81 ASP H H 8.811 0.003 1 580 156 81 ASP C C 175.986 0.000 1 581 156 81 ASP CA C 53.625 0.000 1 582 156 81 ASP CB C 41.681 0.000 1 583 156 81 ASP N N 124.573 0.060 1 584 157 82 PHE H H 9.396 0.006 1 585 157 82 PHE HA H 4.399 0.000 1 586 157 82 PHE C C 175.272 0.000 1 587 157 82 PHE CA C 58.712 0.007 1 588 157 82 PHE CB C 40.113 0.000 1 589 157 82 PHE N N 126.159 0.020 1 590 158 83 THR H H 8.956 0.005 1 591 158 83 THR CA C 62.402 0.000 1 592 158 83 THR CB C 70.520 0.000 1 593 158 83 THR N N 113.406 0.034 1 594 159 84 VAL C C 177.019 0.000 1 595 159 84 VAL CA C 63.167 0.000 1 596 160 85 THR H H 8.248 0.003 1 597 160 85 THR HA H 4.228 0.000 1 598 160 85 THR HB H 4.068 0.000 1 599 160 85 THR C C 175.351 0.000 1 600 160 85 THR CA C 62.664 0.021 1 601 160 85 THR CB C 69.941 0.038 1 602 160 85 THR N N 123.555 0.013 1 603 161 86 GLY H H 7.331 0.003 1 604 161 86 GLY HA2 H 4.405 0.000 2 605 161 86 GLY HA3 H 3.903 0.000 2 606 161 86 GLY C C 175.148 0.000 1 607 161 86 GLY CA C 44.286 0.041 1 608 161 86 GLY N N 111.277 0.104 1 609 162 87 ARG H H 9.401 0.008 1 610 162 87 ARG HA H 4.169 0.000 1 611 162 87 ARG HB2 H 1.750 0.000 1 612 162 87 ARG C C 177.397 0.000 1 613 162 87 ARG CA C 56.923 0.000 1 614 162 87 ARG CB C 30.940 0.040 1 615 162 87 ARG N N 124.010 0.067 1 616 163 88 GLY H H 8.498 0.003 1 617 163 88 GLY HA2 H 3.902 0.000 1 618 163 88 GLY C C 173.311 0.000 1 619 163 88 GLY CA C 45.217 0.008 1 620 163 88 GLY N N 110.076 0.095 1 621 164 89 SER H H 7.794 0.002 1 622 164 89 SER CA C 59.998 0.000 1 623 164 89 SER N N 121.029 0.010 1 stop_ save_