data_19939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MBD4 methyl-cytosine binding domain bound to methylated DNA ; _BMRB_accession_number 19939 _BMRB_flat_file_name bmr19939.str _Entry_type original _Submission_date 2014-04-24 _Accession_date 2014-04-24 _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 Williams David C. Jr. 2 Walavalkar Ninad M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 474 "13C chemical shifts" 291 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-05 original author . stop_ _Original_release_date 2014-09-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and intramolecular exchange of methyl-cytosine binding domain protein 4 (MBD4) on DNA suggests a mechanism to scan for mCpG/TpG mismatches' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25183517 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walavalkar Ninad M. . 2 Cramer Jason M. . 3 Buchwald William A. . 4 Scarsdale Neel . . 5 Williams David C. Jr. stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MBD4 methyl-cytosine binding domain bound to methylated DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MBD4mbd $MBD4mbd 'methylated DNA, 1' $DNAfor 'methylated DNA, 2' $DNArev 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_MBD4mbd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MBD4mbd _Molecular_mass 8088.318 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GSTECRKSVPCGWERVVKQR LFGKTAGRFDVYFISPQGLK FRSKSSLANYLHKNGETSLK PEDFDFTVLSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 78 GLY 2 79 SER 3 80 THR 4 81 GLU 5 82 CYS 6 83 ARG 7 84 LYS 8 85 SER 9 86 VAL 10 87 PRO 11 88 CYS 12 89 GLY 13 90 TRP 14 91 GLU 15 92 ARG 16 93 VAL 17 94 VAL 18 95 LYS 19 96 GLN 20 97 ARG 21 98 LEU 22 99 PHE 23 100 GLY 24 101 LYS 25 102 THR 26 103 ALA 27 104 GLY 28 105 ARG 29 106 PHE 30 107 ASP 31 108 VAL 32 109 TYR 33 110 PHE 34 111 ILE 35 112 SER 36 113 PRO 37 114 GLN 38 115 GLY 39 116 LEU 40 117 LYS 41 118 PHE 42 119 ARG 43 120 SER 44 121 LYS 45 122 SER 46 123 SER 47 124 LEU 48 125 ALA 49 126 ASN 50 127 TYR 51 128 LEU 52 129 HIS 53 130 LYS 54 131 ASN 55 132 GLY 56 133 GLU 57 134 THR 58 135 SER 59 136 LEU 60 137 LYS 61 138 PRO 62 139 GLU 63 140 ASP 64 141 PHE 65 142 ASP 66 143 PHE 67 144 THR 68 145 VAL 69 146 LEU 70 147 SER 71 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MOE "Solution Structure Of Mbd4 Methyl-cytosine Binding Domain Bound To Methylated Dna" 100.00 71 100.00 100.00 5.41e-44 PDB 4LG7 "Crystal Structure Mbd4 Mbd Domain In Complex With Methylated Cpg Dna" 92.96 68 100.00 100.00 7.83e-40 DBJ BAE02211 "unnamed protein product [Macaca fascicularis]" 97.18 498 97.10 97.10 3.86e-38 DBJ BAG64144 "unnamed protein product [Homo sapiens]" 97.18 572 100.00 100.00 1.83e-39 DBJ BAK62846 "methyl-CpG-binding domain protein 4 [Pan troglodytes]" 97.18 573 100.00 100.00 2.29e-39 EMBL CAG29301 "MBD4 [Homo sapiens]" 97.18 574 100.00 100.00 1.96e-39 EMBL CAH89518 "hypothetical protein [Pongo abelii]" 97.18 573 97.10 98.55 3.81e-38 GB AAC68879 "methyl-CpG binding protein MBD4 [Homo sapiens]" 97.18 580 100.00 100.00 2.02e-39 GB AAD22195 "methyl-CpG binding endonuclease [Homo sapiens]" 97.18 580 100.00 100.00 2.02e-39 GB AAD50374 "methyl-CpG binding protein 4 [Homo sapiens]" 97.18 580 100.00 100.00 2.02e-39 GB AAH11752 "MBD4 protein [Homo sapiens]" 97.18 574 100.00 100.00 1.96e-39 GB AAM00008 "methyl-CpG binding domain protein 4 [Homo sapiens]" 97.18 580 100.00 100.00 2.02e-39 REF NP_001127160 "methyl-CpG-binding domain protein 4 [Pongo abelii]" 97.18 573 97.10 98.55 3.81e-38 REF NP_001263199 "methyl-CpG-binding domain protein 4 isoform 2 [Homo sapiens]" 97.18 574 100.00 100.00 1.96e-39 REF NP_001263200 "methyl-CpG-binding domain protein 4 isoform 3 [Homo sapiens]" 97.18 572 100.00 100.00 1.80e-39 REF NP_001263201 "methyl-CpG-binding domain protein 4 isoform 4 [Homo sapiens]" 97.18 540 100.00 100.00 1.39e-39 REF NP_001267403 "methyl-CpG-binding domain protein 4 [Pan troglodytes]" 97.18 573 100.00 100.00 2.29e-39 SP O95243 "RecName: Full=Methyl-CpG-binding domain protein 4; AltName: Full=Methyl-CpG-binding endonuclease 1; AltName: Full=Methyl-CpG-bi" 97.18 580 100.00 100.00 2.02e-39 stop_ save_ save_DNAfor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNAfor _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence GGATXGGCTC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 DG 2 202 DG 3 203 DA 4 204 DT 5 205 5CM 6 206 DG 7 207 DG 8 208 DC 9 209 DT 10 210 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNArev _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNArev _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence GAGCXGATCC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 211 DG 2 212 DA 3 213 DG 4 214 DC 5 215 5CM 6 216 DG 7 217 DA 8 218 DT 9 219 DC 10 220 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_5CM _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _BMRB_code 5CM _PDB_code 5CM _Standard_residue_derivative . _Molecular_mass 321.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? N4 N4 N . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? O3' O3' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? H5A1 H5A1 H . 0 . ? H5A2 H5A2 H . 0 . ? H5A3 H5A3 H . 0 . ? H6 H6 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? HO3' HO3' H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 N1 C2 ? ? SING N1 C6 ? ? SING N1 C1' ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? DOUB N3 C4 ? ? SING C4 C5 ? ? SING C4 N4 ? ? SING C5 C5A ? ? DOUB C5 C6 ? ? SING C5A H5A1 ? ? SING C5A H5A2 ? ? SING C5A H5A3 ? ? SING C6 H6 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING O5' P ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MBD4mbd 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 $MBD4mbd 'recombinant technology' . . . BL21(DE3) pET32 $DNAfor 'chemical synthesis' . . . . . $DNArev 'chemical synthesis' . . . . . 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 $MBD4mbd . mM 0.2 1.0 '[U-99% 13C; U-99% 15N]' $DNAfor . mM 0.2 1.0 'natural abundance' $DNArev . mM 0.2 1.0 'natural abundance' Na2PO4 10 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MBD4mbd . mM 0.2 1.0 '[U-13C; U-15N; U-2H]' $DNAfor . mM 0.2 1.0 'natural abundance' $DNArev . mM 0.2 1.0 'natural abundance' 'Pf1 phage' 12 mg/mL . . 'natural abundance' Na2PO4 10 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _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 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 30 . mM 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 H 1 protons ppm 4.7 internal direct . . . 1.000000000 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water N 15 protons ppm 4.7 internal 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_MBD4mbd_chemshift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' 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 MBD4mbd _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 79 2 SER C C 174.960 0.000 1 2 79 2 SER CA C 58.539 0.000 1 3 79 2 SER CB C 64.005 0.000 1 4 80 3 THR H H 8.340 0.009 1 5 80 3 THR HA H 4.389 0.001 1 6 80 3 THR HB H 4.271 0.014 1 7 80 3 THR HG2 H 1.215 0.002 1 8 80 3 THR C C 174.574 0.000 1 9 80 3 THR CA C 62.123 0.054 1 10 80 3 THR CB C 69.660 0.088 1 11 80 3 THR CG2 C 21.652 0.032 1 12 80 3 THR N N 115.664 0.139 1 13 81 4 GLU H H 8.434 0.013 1 14 81 4 GLU HA H 4.315 0.014 1 15 81 4 GLU HB2 H 1.975 0.009 2 16 81 4 GLU HB3 H 2.055 0.000 2 17 81 4 GLU HG2 H 2.328 0.000 2 18 81 4 GLU HG3 H 2.252 0.017 2 19 81 4 GLU C C 176.123 0.000 1 20 81 4 GLU CA C 56.672 0.000 1 21 81 4 GLU CB C 30.260 0.000 1 22 81 4 GLU CG C 36.338 0.000 1 23 81 4 GLU N N 123.120 0.167 1 24 82 5 CYS H H 8.392 0.001 1 25 82 5 CYS HA H 4.485 0.005 1 26 82 5 CYS HB3 H 2.897 0.014 1 27 82 5 CYS C C 174.341 0.000 1 28 82 5 CYS CA C 58.456 0.092 1 29 82 5 CYS CB C 27.989 0.067 1 30 82 5 CYS N N 120.924 0.040 1 31 83 6 ARG H H 8.478 0.001 1 32 83 6 ARG HA H 4.367 0.019 1 33 83 6 ARG HB2 H 1.901 0.000 2 34 83 6 ARG HB3 H 1.788 0.024 2 35 83 6 ARG HG3 H 1.643 0.023 1 36 83 6 ARG HD2 H 3.213 0.002 1 37 83 6 ARG HE H 7.277 0.000 1 38 83 6 ARG C C 176.140 0.000 1 39 83 6 ARG CA C 56.268 0.053 1 40 83 6 ARG CB C 30.862 0.000 1 41 83 6 ARG CG C 27.099 0.018 1 42 83 6 ARG CD C 43.310 0.041 1 43 83 6 ARG N N 124.156 0.018 1 44 83 6 ARG NE N 84.747 0.000 1 45 84 7 LYS H H 8.413 0.006 1 46 84 7 LYS C C 176.555 0.000 1 47 84 7 LYS CA C 55.975 0.080 1 48 84 7 LYS CB C 33.334 0.005 1 49 84 7 LYS N N 122.766 0.010 1 50 85 8 SER H H 8.440 0.002 1 51 85 8 SER HA H 4.408 0.008 1 52 85 8 SER HB3 H 3.810 0.006 1 53 85 8 SER C C 173.669 0.000 1 54 85 8 SER CA C 58.288 0.094 1 55 85 8 SER CB C 63.932 0.070 1 56 85 8 SER N N 118.305 0.039 1 57 86 9 VAL H H 8.279 0.005 1 58 86 9 VAL HA H 4.285 0.008 1 59 86 9 VAL HB H 2.103 0.005 1 60 86 9 VAL HG1 H 1.093 0.011 1 61 86 9 VAL HG2 H 1.088 0.011 1 62 86 9 VAL CA C 60.169 0.061 1 63 86 9 VAL CB C 33.380 0.042 1 64 86 9 VAL CG1 C 21.489 0.002 1 65 86 9 VAL CG2 C 22.062 0.002 1 66 86 9 VAL N N 123.628 0.015 1 67 87 10 PRO HA H 4.201 0.000 1 68 87 10 PRO HB2 H 2.044 0.000 2 69 87 10 PRO HB3 H 1.478 0.004 2 70 87 10 PRO HG2 H 1.164 0.000 2 71 87 10 PRO HG3 H 0.591 0.000 2 72 87 10 PRO HD2 H 2.684 0.007 2 73 87 10 PRO HD3 H 3.449 0.005 2 74 87 10 PRO C C 175.673 0.000 1 75 87 10 PRO CA C 63.622 0.000 1 76 87 10 PRO CB C 32.040 0.000 1 77 87 10 PRO CG C 27.249 0.025 1 78 87 10 PRO CD C 51.058 0.062 1 79 88 11 CYS H H 8.393 0.001 1 80 88 11 CYS HA H 4.244 0.010 1 81 88 11 CYS HB3 H 2.979 0.005 1 82 88 11 CYS C C 176.345 0.000 1 83 88 11 CYS CA C 61.162 0.016 1 84 88 11 CYS CB C 26.920 0.060 1 85 88 11 CYS N N 120.983 0.013 1 86 89 12 GLY H H 9.011 0.007 1 87 89 12 GLY HA2 H 3.777 0.010 2 88 89 12 GLY HA3 H 4.415 0.005 2 89 89 12 GLY C C 174.168 0.000 1 90 89 12 GLY CA C 45.450 0.056 1 91 89 12 GLY N N 115.997 0.014 1 92 90 13 TRP H H 8.406 0.006 1 93 90 13 TRP HA H 4.972 0.015 1 94 90 13 TRP HB2 H 3.279 0.006 2 95 90 13 TRP HB3 H 3.445 0.008 2 96 90 13 TRP HD1 H 7.269 0.018 1 97 90 13 TRP HE1 H 10.486 0.009 1 98 90 13 TRP HZ2 H 7.556 0.005 1 99 90 13 TRP HZ3 H 6.819 0.000 1 100 90 13 TRP HH2 H 6.627 0.005 1 101 90 13 TRP C C 175.327 0.000 1 102 90 13 TRP CA C 57.469 0.042 1 103 90 13 TRP CB C 29.505 0.041 1 104 90 13 TRP CD1 C 127.192 0.000 1 105 90 13 TRP CZ2 C 114.402 0.000 1 106 90 13 TRP CZ3 C 121.602 0.000 1 107 90 13 TRP CH2 C 124.264 0.006 1 108 90 13 TRP N N 121.603 0.031 1 109 90 13 TRP NE1 N 131.308 0.024 1 110 91 14 GLU H H 8.963 0.010 1 111 91 14 GLU HA H 4.851 0.005 1 112 91 14 GLU HB2 H 1.969 0.009 2 113 91 14 GLU HB3 H 1.883 0.013 2 114 91 14 GLU HG2 H 2.092 0.013 2 115 91 14 GLU HG3 H 2.254 0.013 2 116 91 14 GLU C C 174.309 0.000 1 117 91 14 GLU CA C 55.065 0.002 1 118 91 14 GLU CB C 33.413 0.010 1 119 91 14 GLU CG C 36.002 0.072 1 120 91 14 GLU N N 119.691 0.034 1 121 92 15 ARG H H 8.944 0.001 1 122 92 15 ARG HA H 4.435 0.004 1 123 92 15 ARG HB2 H 1.190 0.017 2 124 92 15 ARG HB3 H 1.697 0.001 2 125 92 15 ARG HG2 H 0.858 0.009 2 126 92 15 ARG HG3 H 0.334 0.007 2 127 92 15 ARG HD2 H 3.002 0.010 1 128 92 15 ARG HE H 7.130 0.003 1 129 92 15 ARG C C 174.635 0.000 1 130 92 15 ARG CA C 54.831 0.080 1 131 92 15 ARG CB C 33.153 0.103 1 132 92 15 ARG CG C 28.006 0.059 1 133 92 15 ARG CD C 43.424 0.069 1 134 92 15 ARG N N 126.749 0.027 1 135 92 15 ARG NE N 83.817 0.141 1 136 93 16 VAL H H 9.096 0.013 1 137 93 16 VAL HA H 4.129 0.005 1 138 93 16 VAL HB H 1.178 0.009 1 139 93 16 VAL HG1 H 0.811 0.014 1 140 93 16 VAL HG2 H 0.732 0.007 1 141 93 16 VAL C C 173.391 0.000 1 142 93 16 VAL CA C 61.554 0.050 1 143 93 16 VAL CB C 34.326 0.039 1 144 93 16 VAL CG1 C 21.245 0.065 1 145 93 16 VAL CG2 C 20.828 0.001 1 146 93 16 VAL N N 130.450 0.026 1 147 94 17 VAL H H 8.341 0.013 1 148 94 17 VAL HA H 4.655 0.000 1 149 94 17 VAL HB H 1.940 0.007 1 150 94 17 VAL HG2 H 1.430 0.002 1 151 94 17 VAL C C 175.830 0.000 1 152 94 17 VAL CA C 61.295 0.000 1 153 94 17 VAL CB C 33.064 0.037 1 154 94 17 VAL CG2 C 21.429 0.000 1 155 94 17 VAL N N 125.534 0.016 1 156 95 18 LYS H H 9.158 0.003 1 157 95 18 LYS HA H 4.884 0.006 1 158 95 18 LYS HB2 H 1.832 0.008 2 159 95 18 LYS HB3 H 1.996 0.010 2 160 95 18 LYS HG2 H 1.420 0.008 2 161 95 18 LYS HG3 H 1.510 0.009 2 162 95 18 LYS HD3 H 1.820 0.010 1 163 95 18 LYS HE2 H 3.089 0.002 2 164 95 18 LYS HE3 H 3.157 0.000 2 165 95 18 LYS C C 175.169 0.000 1 166 95 18 LYS CA C 54.736 0.023 1 167 95 18 LYS CB C 36.190 0.027 1 168 95 18 LYS CG C 25.301 0.033 1 169 95 18 LYS CD C 28.944 0.000 1 170 95 18 LYS CE C 42.212 0.000 1 171 95 18 LYS N N 128.357 0.053 1 172 96 19 GLN H H 8.943 0.011 1 173 96 19 GLN HA H 4.470 0.015 1 174 96 19 GLN HB3 H 1.831 0.006 1 175 96 19 GLN HG2 H 1.187 0.006 2 176 96 19 GLN HG3 H 1.990 0.007 2 177 96 19 GLN HE21 H 6.833 0.002 1 178 96 19 GLN HE22 H 7.169 0.004 1 179 96 19 GLN C C 175.665 0.000 1 180 96 19 GLN CA C 54.807 0.028 1 181 96 19 GLN CB C 30.119 0.054 1 182 96 19 GLN CG C 33.467 0.072 1 183 96 19 GLN N N 128.341 0.065 1 184 96 19 GLN NE2 N 112.486 0.071 1 185 97 20 ARG H H 9.117 0.005 1 186 97 20 ARG HA H 4.439 0.008 1 187 97 20 ARG HB2 H 1.836 0.007 2 188 97 20 ARG HB3 H 1.847 0.012 2 189 97 20 ARG HG3 H 1.624 0.019 1 190 97 20 ARG HD2 H 2.831 0.007 2 191 97 20 ARG HD3 H 3.002 0.012 2 192 97 20 ARG HE H 9.596 0.005 1 193 97 20 ARG C C 178.214 0.000 1 194 97 20 ARG CA C 57.719 0.038 1 195 97 20 ARG CB C 30.325 0.069 1 196 97 20 ARG CG C 26.965 0.023 1 197 97 20 ARG CD C 44.377 0.046 1 198 97 20 ARG N N 127.147 0.033 1 199 97 20 ARG NE N 84.100 0.046 1 200 98 21 LEU H H 9.054 0.006 1 201 98 21 LEU HA H 4.342 0.008 1 202 98 21 LEU HB2 H 1.457 0.007 2 203 98 21 LEU HB3 H 0.954 0.012 2 204 98 21 LEU HG H 0.900 0.008 1 205 98 21 LEU HD1 H 0.679 0.008 1 206 98 21 LEU C C 176.647 0.000 1 207 98 21 LEU CA C 55.683 0.042 1 208 98 21 LEU CB C 44.063 0.021 1 209 98 21 LEU CG C 25.094 0.028 1 210 98 21 LEU CD1 C 22.496 0.019 1 211 98 21 LEU N N 125.934 0.018 1 212 99 22 PHE H H 8.245 0.004 1 213 99 22 PHE HA H 4.951 0.006 1 214 99 22 PHE HB2 H 3.226 0.007 2 215 99 22 PHE HB3 H 3.001 0.009 2 216 99 22 PHE HD1 H 7.336 0.018 3 217 99 22 PHE HD2 H 7.336 0.018 3 218 99 22 PHE C C 173.854 0.000 1 219 99 22 PHE CA C 56.704 0.049 1 220 99 22 PHE CB C 42.755 0.023 1 221 99 22 PHE CD1 C 132.583 0.031 3 222 99 22 PHE CD2 C 132.583 0.031 3 223 99 22 PHE N N 119.325 0.037 1 224 100 23 GLY H H 8.111 0.002 1 225 100 23 GLY HA2 H 3.760 0.008 2 226 100 23 GLY HA3 H 4.541 0.011 2 227 100 23 GLY C C 176.173 0.000 1 228 100 23 GLY CA C 44.124 0.038 1 229 100 23 GLY N N 104.714 0.021 1 230 101 24 LYS H H 9.134 0.003 1 231 101 24 LYS HA H 4.112 0.006 1 232 101 24 LYS HB3 H 2.000 0.011 1 233 101 24 LYS HG2 H 1.595 0.010 2 234 101 24 LYS HG3 H 1.663 0.013 2 235 101 24 LYS HD3 H 1.821 0.013 1 236 101 24 LYS HE3 H 3.079 0.013 1 237 101 24 LYS C C 179.615 0.000 1 238 101 24 LYS CA C 59.670 0.037 1 239 101 24 LYS CB C 32.774 0.026 1 240 101 24 LYS CG C 25.351 0.019 1 241 101 24 LYS CD C 29.842 0.034 1 242 101 24 LYS CE C 41.760 0.000 1 243 101 24 LYS N N 122.597 0.016 1 244 102 25 THR H H 8.982 0.011 1 245 102 25 THR HA H 4.339 0.005 1 246 102 25 THR HB H 4.462 0.011 1 247 102 25 THR HG2 H 1.374 0.014 1 248 102 25 THR C C 172.966 0.000 1 249 102 25 THR CA C 61.304 0.039 1 250 102 25 THR CB C 68.948 0.064 1 251 102 25 THR CG2 C 21.657 0.069 1 252 102 25 THR N N 108.650 0.022 1 253 103 26 ALA H H 6.932 0.005 1 254 103 26 ALA HA H 3.367 0.008 1 255 103 26 ALA HB H 1.066 0.007 1 256 103 26 ALA C C 178.082 0.000 1 257 103 26 ALA CA C 54.115 0.021 1 258 103 26 ALA CB C 17.941 0.027 1 259 103 26 ALA N N 123.171 0.023 1 260 104 27 GLY H H 8.545 0.003 1 261 104 27 GLY HA2 H 4.482 0.014 2 262 104 27 GLY HA3 H 3.418 0.014 2 263 104 27 GLY C C 175.274 0.000 1 264 104 27 GLY CA C 44.484 0.029 1 265 104 27 GLY N N 111.443 0.032 1 266 105 28 ARG H H 7.646 0.004 1 267 105 28 ARG HA H 4.417 0.008 1 268 105 28 ARG HB2 H 1.916 0.004 2 269 105 28 ARG HB3 H 1.969 0.010 2 270 105 28 ARG HG2 H 1.903 0.004 2 271 105 28 ARG HG3 H 1.803 0.002 2 272 105 28 ARG HD2 H 3.064 0.006 2 273 105 28 ARG HD3 H 3.216 0.002 2 274 105 28 ARG HE H 6.977 0.008 1 275 105 28 ARG C C 174.184 0.000 1 276 105 28 ARG CA C 56.744 0.047 1 277 105 28 ARG CB C 30.741 0.069 1 278 105 28 ARG CG C 26.793 0.060 1 279 105 28 ARG CD C 43.207 0.035 1 280 105 28 ARG N N 119.647 0.055 1 281 105 28 ARG NE N 82.056 0.056 1 282 106 29 PHE H H 8.745 0.003 1 283 106 29 PHE HA H 5.423 0.009 1 284 106 29 PHE HB2 H 2.899 0.008 2 285 106 29 PHE HB3 H 2.753 0.013 2 286 106 29 PHE HD1 H 7.149 0.005 3 287 106 29 PHE HD2 H 7.149 0.005 3 288 106 29 PHE C C 175.443 0.000 1 289 106 29 PHE CA C 57.188 0.074 1 290 106 29 PHE CB C 42.528 0.051 1 291 106 29 PHE N N 117.619 0.016 1 292 107 30 ASP H H 8.858 0.007 1 293 107 30 ASP HA H 5.178 0.013 1 294 107 30 ASP HB2 H 2.461 0.010 2 295 107 30 ASP HB3 H 2.521 0.000 2 296 107 30 ASP C C 173.615 0.000 1 297 107 30 ASP CA C 53.703 0.085 1 298 107 30 ASP CB C 45.290 0.000 1 299 107 30 ASP N N 119.340 0.033 1 300 108 31 VAL H H 8.550 0.005 1 301 108 31 VAL HA H 4.913 0.014 1 302 108 31 VAL HB H 1.971 0.008 1 303 108 31 VAL HG1 H 0.838 0.010 2 304 108 31 VAL HG2 H 0.533 0.008 2 305 108 31 VAL C C 174.762 0.000 1 306 108 31 VAL CA C 60.832 0.016 1 307 108 31 VAL CB C 33.939 0.022 1 308 108 31 VAL CG1 C 22.444 0.006 2 309 108 31 VAL CG2 C 21.783 0.010 2 310 108 31 VAL N N 121.639 0.013 1 311 109 32 TYR H H 8.894 0.005 1 312 109 32 TYR HA H 5.419 0.015 1 313 109 32 TYR HB2 H 2.899 0.000 2 314 109 32 TYR HB3 H 3.018 0.021 2 315 109 32 TYR HD1 H 6.891 0.018 3 316 109 32 TYR HD2 H 6.891 0.018 3 317 109 32 TYR HE1 H 6.657 0.008 3 318 109 32 TYR HE2 H 6.657 0.008 3 319 109 32 TYR C C 173.430 0.000 1 320 109 32 TYR CA C 55.460 0.079 1 321 109 32 TYR CB C 42.041 0.000 1 322 109 32 TYR CD1 C 133.359 0.044 3 323 109 32 TYR CD2 C 133.359 0.044 3 324 109 32 TYR CE1 C 118.026 0.020 3 325 109 32 TYR CE2 C 118.026 0.020 3 326 109 32 TYR N N 121.685 0.060 1 327 110 33 PHE H H 8.898 0.008 1 328 110 33 PHE HA H 5.845 0.009 1 329 110 33 PHE HB2 H 2.985 0.014 2 330 110 33 PHE HB3 H 3.443 0.011 2 331 110 33 PHE C C 175.425 0.000 1 332 110 33 PHE CA C 56.697 0.046 1 333 110 33 PHE CB C 44.118 0.052 1 334 110 33 PHE N N 117.355 0.036 1 335 111 34 ILE H H 9.660 0.009 1 336 111 34 ILE HA H 5.230 0.009 1 337 111 34 ILE HB H 1.830 0.011 1 338 111 34 ILE HG12 H 1.575 0.014 2 339 111 34 ILE HG13 H 1.052 0.012 2 340 111 34 ILE HG2 H 0.953 0.011 1 341 111 34 ILE HD1 H 0.874 0.014 1 342 111 34 ILE C C 176.355 0.000 1 343 111 34 ILE CA C 59.979 0.079 1 344 111 34 ILE CB C 39.901 0.025 1 345 111 34 ILE CG1 C 27.927 0.038 1 346 111 34 ILE CG2 C 17.643 0.037 1 347 111 34 ILE CD1 C 13.648 0.000 1 348 111 34 ILE N N 121.807 0.017 1 349 112 35 SER H H 9.416 0.006 1 350 112 35 SER HA H 3.051 0.011 1 351 112 35 SER HB2 H 3.253 0.009 2 352 112 35 SER HB3 H 3.428 0.006 2 353 112 35 SER CA C 56.697 0.073 1 354 112 35 SER CB C 63.153 0.064 1 355 112 35 SER N N 126.063 0.027 1 356 113 36 PRO HA H 4.259 0.006 1 357 113 36 PRO HB2 H 1.772 0.012 2 358 113 36 PRO HB3 H 2.391 0.013 2 359 113 36 PRO HG2 H 2.006 0.011 2 360 113 36 PRO HG3 H 1.649 0.015 2 361 113 36 PRO HD2 H 1.608 0.008 2 362 113 36 PRO HD3 H 2.900 0.007 2 363 113 36 PRO C C 177.214 0.000 1 364 113 36 PRO CA C 64.914 0.058 1 365 113 36 PRO CB C 31.428 0.002 1 366 113 36 PRO CG C 27.495 0.037 1 367 113 36 PRO CD C 49.052 0.062 1 368 114 37 GLN H H 7.175 0.008 1 369 114 37 GLN HA H 4.383 0.004 1 370 114 37 GLN HB2 H 1.807 0.014 2 371 114 37 GLN HB3 H 2.257 0.011 2 372 114 37 GLN HG2 H 2.359 0.010 2 373 114 37 GLN HG3 H 2.455 0.013 2 374 114 37 GLN HE21 H 6.995 0.004 1 375 114 37 GLN HE22 H 7.656 0.009 1 376 114 37 GLN C C 175.990 0.000 1 377 114 37 GLN CA C 55.814 0.032 1 378 114 37 GLN CB C 28.649 0.052 1 379 114 37 GLN CG C 34.588 0.029 1 380 114 37 GLN N N 112.298 0.054 1 381 114 37 GLN NE2 N 113.166 0.039 1 382 115 38 GLY H H 8.150 0.007 1 383 115 38 GLY HA2 H 3.428 0.012 2 384 115 38 GLY HA3 H 4.156 0.007 2 385 115 38 GLY C C 174.162 0.000 1 386 115 38 GLY CA C 45.319 0.013 1 387 115 38 GLY N N 108.911 0.021 1 388 116 39 LEU H H 7.166 0.012 1 389 116 39 LEU HA H 4.182 0.009 1 390 116 39 LEU HB2 H 1.081 0.013 2 391 116 39 LEU HB3 H 1.424 0.008 2 392 116 39 LEU HG H 1.289 0.007 1 393 116 39 LEU HD1 H 0.745 0.001 2 394 116 39 LEU HD2 H 0.879 0.005 2 395 116 39 LEU C C 175.187 0.000 1 396 116 39 LEU CA C 54.772 0.039 1 397 116 39 LEU CB C 42.543 0.049 1 398 116 39 LEU CG C 27.549 0.042 1 399 116 39 LEU CD1 C 23.309 0.019 2 400 116 39 LEU CD2 C 25.213 0.041 2 401 116 39 LEU N N 121.038 0.028 1 402 117 40 LYS H H 8.238 0.004 1 403 117 40 LYS HA H 5.269 0.012 1 404 117 40 LYS HB2 H 1.656 0.005 2 405 117 40 LYS HB3 H 1.517 0.018 2 406 117 40 LYS HG2 H 1.226 0.010 2 407 117 40 LYS HG3 H 1.417 0.013 2 408 117 40 LYS HD2 H 1.557 0.015 2 409 117 40 LYS HD3 H 1.404 0.005 2 410 117 40 LYS HE3 H 2.735 0.008 1 411 117 40 LYS C C 175.984 0.000 1 412 117 40 LYS CA C 55.433 0.032 1 413 117 40 LYS CB C 34.563 0.063 1 414 117 40 LYS CG C 26.136 0.067 1 415 117 40 LYS CD C 29.485 0.030 1 416 117 40 LYS CE C 41.729 0.062 1 417 117 40 LYS N N 121.584 0.061 1 418 118 41 PHE H H 9.639 0.007 1 419 118 41 PHE HA H 4.912 0.007 1 420 118 41 PHE HB2 H 3.087 0.013 2 421 118 41 PHE HB3 H 3.272 0.015 2 422 118 41 PHE HD1 H 7.249 0.000 3 423 118 41 PHE HD2 H 7.249 0.000 3 424 118 41 PHE C C 176.449 0.000 1 425 118 41 PHE CA C 58.006 0.032 1 426 118 41 PHE CB C 42.968 0.050 1 427 118 41 PHE N N 121.828 0.043 1 428 119 42 ARG H H 9.589 0.005 1 429 119 42 ARG HA H 5.111 0.010 1 430 119 42 ARG HB2 H 2.120 0.015 2 431 119 42 ARG HB3 H 2.011 0.012 2 432 119 42 ARG HG3 H 1.569 0.013 1 433 119 42 ARG HD2 H 3.146 0.021 1 434 119 42 ARG HE H 7.122 0.006 1 435 119 42 ARG C C 174.704 0.000 1 436 119 42 ARG CA C 55.171 0.096 1 437 119 42 ARG CB C 31.820 0.013 1 438 119 42 ARG CG C 27.429 0.076 1 439 119 42 ARG CD C 43.952 0.060 1 440 119 42 ARG N N 119.546 0.061 1 441 119 42 ARG NE N 83.081 0.040 1 442 120 43 SER H H 7.625 0.002 1 443 120 43 SER HA H 4.341 0.004 1 444 120 43 SER HB2 H 3.439 0.000 2 445 120 43 SER HB3 H 3.942 0.017 2 446 120 43 SER C C 172.793 0.000 1 447 120 43 SER CA C 56.032 0.000 1 448 120 43 SER CB C 66.492 0.000 1 449 120 43 SER N N 110.737 0.037 1 450 121 44 LYS H H 8.816 0.006 1 451 121 44 LYS HA H 3.634 0.005 1 452 121 44 LYS HB2 H 1.799 0.016 2 453 121 44 LYS HB3 H 1.621 0.010 2 454 121 44 LYS HG2 H 1.388 0.009 2 455 121 44 LYS HG3 H 1.446 0.000 2 456 121 44 LYS HD3 H 1.773 0.000 1 457 121 44 LYS C C 178.826 0.000 1 458 121 44 LYS CA C 59.635 0.034 1 459 121 44 LYS CB C 31.154 0.024 1 460 121 44 LYS CG C 25.056 0.084 1 461 121 44 LYS CD C 29.216 0.000 1 462 121 44 LYS N N 125.451 0.045 1 463 122 45 SER H H 8.834 0.005 1 464 122 45 SER HA H 4.136 0.008 1 465 122 45 SER HB3 H 3.921 0.004 1 466 122 45 SER C C 177.427 0.000 1 467 122 45 SER CA C 61.492 0.105 1 468 122 45 SER CB C 62.342 0.000 1 469 122 45 SER N N 115.374 0.037 1 470 123 46 SER H H 8.043 0.005 1 471 123 46 SER HA H 4.418 0.006 1 472 123 46 SER HB2 H 4.232 0.011 2 473 123 46 SER HB3 H 4.199 0.011 2 474 123 46 SER C C 178.017 0.000 1 475 123 46 SER CA C 61.540 0.052 1 476 123 46 SER CB C 62.967 0.074 1 477 123 46 SER N N 118.263 0.023 1 478 124 47 LEU H H 7.686 0.006 1 479 124 47 LEU HA H 3.648 0.008 1 480 124 47 LEU HB2 H 1.622 0.013 2 481 124 47 LEU HB3 H 1.407 0.010 2 482 124 47 LEU HG H 0.815 0.007 1 483 124 47 LEU HD1 H -0.357 0.009 2 484 124 47 LEU HD2 H -0.114 0.010 2 485 124 47 LEU C C 177.987 0.000 1 486 124 47 LEU CA C 58.263 0.041 1 487 124 47 LEU CB C 42.301 0.030 1 488 124 47 LEU CG C 27.185 0.012 1 489 124 47 LEU CD1 C 24.331 0.011 2 490 124 47 LEU CD2 C 23.967 0.012 2 491 124 47 LEU N N 126.780 0.023 1 492 125 48 ALA H H 8.912 0.009 1 493 125 48 ALA HA H 3.690 0.008 1 494 125 48 ALA HB H 1.440 0.008 1 495 125 48 ALA C C 180.032 0.000 1 496 125 48 ALA CA C 55.687 0.016 1 497 125 48 ALA CB C 17.880 0.031 1 498 125 48 ALA N N 121.665 0.040 1 499 126 49 ASN H H 7.963 0.004 1 500 126 49 ASN HA H 4.493 0.009 1 501 126 49 ASN HB2 H 2.960 0.009 2 502 126 49 ASN HB3 H 2.977 0.014 2 503 126 49 ASN HD21 H 7.047 0.012 1 504 126 49 ASN HD22 H 7.804 0.001 1 505 126 49 ASN C C 177.174 0.000 1 506 126 49 ASN CA C 56.371 0.044 1 507 126 49 ASN CB C 38.523 0.025 1 508 126 49 ASN N N 115.720 0.026 1 509 126 49 ASN ND2 N 113.219 0.031 1 510 127 50 TYR H H 7.746 0.009 1 511 127 50 TYR HA H 4.289 0.005 1 512 127 50 TYR HB2 H 3.411 0.013 2 513 127 50 TYR HB3 H 3.069 0.012 2 514 127 50 TYR HD1 H 7.081 0.012 3 515 127 50 TYR HD2 H 7.081 0.012 3 516 127 50 TYR HE1 H 6.960 0.020 3 517 127 50 TYR HE2 H 6.960 0.020 3 518 127 50 TYR C C 177.895 0.000 1 519 127 50 TYR CA C 61.576 0.054 1 520 127 50 TYR CB C 39.051 0.046 1 521 127 50 TYR CD1 C 133.713 0.068 3 522 127 50 TYR CD2 C 133.713 0.068 3 523 127 50 TYR CE1 C 118.192 0.026 3 524 127 50 TYR CE2 C 118.192 0.026 3 525 127 50 TYR N N 121.605 0.022 1 526 128 51 LEU H H 8.600 0.003 1 527 128 51 LEU HA H 3.798 0.008 1 528 128 51 LEU HB2 H 1.732 0.013 2 529 128 51 LEU HB3 H 1.428 0.008 2 530 128 51 LEU HG H 1.833 0.016 1 531 128 51 LEU HD1 H 0.424 0.006 2 532 128 51 LEU HD2 H 0.823 0.008 2 533 128 51 LEU C C 179.418 0.000 1 534 128 51 LEU CA C 57.736 0.086 1 535 128 51 LEU CB C 40.893 0.045 1 536 128 51 LEU CG C 26.309 0.029 1 537 128 51 LEU CD1 C 21.936 0.000 2 538 128 51 LEU CD2 C 25.386 0.042 2 539 128 51 LEU N N 119.365 0.031 1 540 129 52 HIS H H 8.041 0.003 1 541 129 52 HIS HA H 4.514 0.008 1 542 129 52 HIS HB2 H 3.313 0.002 1 543 129 52 HIS C C 178.014 0.000 1 544 129 52 HIS CA C 58.078 0.038 1 545 129 52 HIS CB C 29.346 0.039 1 546 129 52 HIS N N 115.982 0.014 1 547 130 53 LYS H H 8.136 0.005 1 548 130 53 LYS HA H 4.082 0.003 1 549 130 53 LYS HB2 H 1.882 0.012 2 550 130 53 LYS HB3 H 1.915 0.010 2 551 130 53 LYS HG2 H 1.501 0.013 2 552 130 53 LYS HG3 H 1.546 0.010 2 553 130 53 LYS HD3 H 1.716 0.006 1 554 130 53 LYS HE3 H 3.041 0.011 1 555 130 53 LYS C C 177.320 0.000 1 556 130 53 LYS CA C 58.361 0.049 1 557 130 53 LYS CB C 32.570 0.045 1 558 130 53 LYS CG C 25.014 0.028 1 559 130 53 LYS CD C 29.192 0.045 1 560 130 53 LYS CE C 42.019 0.000 1 561 130 53 LYS N N 119.804 0.037 1 562 131 54 ASN H H 7.663 0.004 1 563 131 54 ASN HA H 4.656 0.006 1 564 131 54 ASN HB2 H 2.272 0.007 2 565 131 54 ASN HB3 H 2.674 0.008 2 566 131 54 ASN HD21 H 6.680 0.005 1 567 131 54 ASN HD22 H 6.991 0.002 1 568 131 54 ASN C C 175.335 0.000 1 569 131 54 ASN CA C 53.590 0.053 1 570 131 54 ASN CB C 39.280 0.059 1 571 131 54 ASN N N 115.918 0.025 1 572 131 54 ASN ND2 N 114.267 0.070 1 573 132 55 GLY H H 7.854 0.004 1 574 132 55 GLY HA3 H 3.911 0.011 1 575 132 55 GLY C C 174.647 0.000 1 576 132 55 GLY CA C 46.329 0.015 1 577 132 55 GLY N N 108.472 0.029 1 578 133 56 GLU H H 8.142 0.007 1 579 133 56 GLU HA H 4.360 0.010 1 580 133 56 GLU HB2 H 2.048 0.025 2 581 133 56 GLU HB3 H 2.097 0.013 2 582 133 56 GLU HG3 H 2.306 0.017 1 583 133 56 GLU C C 177.324 0.000 1 584 133 56 GLU CA C 56.712 0.000 1 585 133 56 GLU CB C 29.889 0.048 1 586 133 56 GLU CG C 36.541 0.100 1 587 133 56 GLU N N 120.028 0.057 1 588 134 57 THR H H 8.363 0.013 1 589 134 57 THR HA H 4.362 0.012 1 590 134 57 THR HB H 4.382 0.002 1 591 134 57 THR HG2 H 1.244 0.020 1 592 134 57 THR C C 174.926 0.000 1 593 134 57 THR CA C 62.028 0.074 1 594 134 57 THR CB C 69.927 0.074 1 595 134 57 THR CG2 C 21.197 0.034 1 596 134 57 THR N N 114.986 0.011 1 597 135 58 SER H H 8.580 0.004 1 598 135 58 SER HA H 4.530 0.002 1 599 135 58 SER HB3 H 3.956 0.003 1 600 135 58 SER C C 174.284 0.000 1 601 135 58 SER CA C 59.506 0.007 1 602 135 58 SER CB C 63.812 0.000 1 603 135 58 SER N N 118.353 0.078 1 604 136 59 LEU H H 8.048 0.007 1 605 136 59 LEU HA H 4.456 0.009 1 606 136 59 LEU HB2 H 1.343 0.013 2 607 136 59 LEU HB3 H 1.662 0.017 2 608 136 59 LEU HG H 0.930 0.012 1 609 136 59 LEU HD1 H 0.782 0.007 1 610 136 59 LEU C C 175.105 0.000 1 611 136 59 LEU CA C 54.521 0.047 1 612 136 59 LEU CB C 44.476 0.026 1 613 136 59 LEU CG C 25.751 0.048 1 614 136 59 LEU CD1 C 23.503 0.010 1 615 136 59 LEU N N 122.995 0.013 1 616 137 60 LYS H H 8.786 0.006 1 617 137 60 LYS HB2 H 1.981 0.000 2 618 137 60 LYS HB3 H 1.597 0.005 2 619 137 60 LYS HG2 H 1.406 0.009 2 620 137 60 LYS HG3 H 1.451 0.003 2 621 137 60 LYS HD3 H 1.675 0.005 1 622 137 60 LYS HE2 H 2.965 0.006 2 623 137 60 LYS HE3 H 2.979 0.007 2 624 137 60 LYS CA C 53.066 0.047 1 625 137 60 LYS CB C 33.201 0.060 1 626 137 60 LYS CG C 24.266 0.073 1 627 137 60 LYS CD C 28.844 0.065 1 628 137 60 LYS CE C 41.928 0.039 1 629 137 60 LYS N N 121.086 0.055 1 630 138 61 PRO HA H 3.956 0.009 1 631 138 61 PRO HB2 H 1.990 0.009 2 632 138 61 PRO HB3 H 2.102 0.005 2 633 138 61 PRO HG2 H 2.313 0.009 2 634 138 61 PRO HG3 H 1.760 0.011 2 635 138 61 PRO HD2 H 3.705 0.013 2 636 138 61 PRO HD3 H 3.877 0.012 2 637 138 61 PRO C C 177.652 0.000 1 638 138 61 PRO CA C 66.037 0.000 1 639 138 61 PRO CB C 31.469 0.017 1 640 138 61 PRO CG C 28.315 0.054 1 641 138 61 PRO CD C 49.979 0.053 1 642 139 62 GLU H H 8.889 0.006 1 643 139 62 GLU HA H 4.145 0.006 1 644 139 62 GLU HB2 H 2.036 0.004 2 645 139 62 GLU HB3 H 1.965 0.013 2 646 139 62 GLU HG2 H 2.258 0.013 2 647 139 62 GLU HG3 H 2.320 0.000 2 648 139 62 GLU C C 176.688 0.000 1 649 139 62 GLU CA C 58.771 0.082 1 650 139 62 GLU CB C 28.534 0.035 1 651 139 62 GLU CG C 36.894 0.000 1 652 139 62 GLU N N 113.380 0.020 1 653 140 63 ASP H H 8.027 0.004 1 654 140 63 ASP HA H 4.304 0.003 1 655 140 63 ASP HB2 H 2.542 0.007 2 656 140 63 ASP HB3 H 2.214 0.013 2 657 140 63 ASP C C 174.537 0.000 1 658 140 63 ASP CA C 55.908 0.048 1 659 140 63 ASP CB C 40.873 0.019 1 660 140 63 ASP N N 119.519 0.028 1 661 141 64 PHE H H 7.539 0.009 1 662 141 64 PHE HA H 3.867 0.007 1 663 141 64 PHE HB2 H 1.748 0.019 2 664 141 64 PHE HB3 H 2.752 0.014 2 665 141 64 PHE HD1 H 6.045 0.008 3 666 141 64 PHE HD2 H 6.045 0.008 3 667 141 64 PHE C C 173.522 0.000 1 668 141 64 PHE CA C 57.268 0.000 1 669 141 64 PHE CB C 39.479 0.042 1 670 141 64 PHE CD1 C 132.011 0.016 3 671 141 64 PHE CD2 C 132.011 0.016 3 672 141 64 PHE N N 118.825 0.063 1 673 142 65 ASP H H 8.546 0.003 1 674 142 65 ASP HA H 4.882 0.005 1 675 142 65 ASP HB2 H 2.537 0.006 2 676 142 65 ASP HB3 H 2.938 0.003 2 677 142 65 ASP C C 176.424 0.000 1 678 142 65 ASP CA C 53.623 0.099 1 679 142 65 ASP CB C 41.683 0.000 1 680 142 65 ASP N N 122.733 0.027 1 681 143 66 PHE H H 9.406 0.004 1 682 143 66 PHE HA H 4.508 0.005 1 683 143 66 PHE HB2 H 3.098 0.014 2 684 143 66 PHE HB3 H 3.575 0.010 2 685 143 66 PHE HD1 H 7.414 0.008 3 686 143 66 PHE HD2 H 7.414 0.008 3 687 143 66 PHE HE1 H 7.150 0.000 3 688 143 66 PHE HE2 H 7.150 0.000 3 689 143 66 PHE C C 174.878 0.000 1 690 143 66 PHE CA C 59.002 0.035 1 691 143 66 PHE CB C 39.504 0.062 1 692 143 66 PHE CD1 C 132.592 0.032 3 693 143 66 PHE CD2 C 132.592 0.032 3 694 143 66 PHE N N 127.545 0.061 1 695 144 67 THR H H 8.360 0.010 1 696 144 67 THR HA H 4.581 0.020 1 697 144 67 THR HB H 4.268 0.008 1 698 144 67 THR HG2 H 1.304 0.010 1 699 144 67 THR CA C 62.519 0.000 1 700 144 67 THR CB C 70.241 0.048 1 701 144 67 THR CG2 C 21.731 0.018 1 702 144 67 THR N N 114.719 0.121 1 703 145 68 VAL H H 8.856 0.013 1 704 145 68 VAL HA H 3.992 0.015 1 705 145 68 VAL HB H 1.975 0.009 1 706 145 68 VAL HG2 H 0.647 0.008 1 707 145 68 VAL C C 176.097 0.000 1 708 145 68 VAL CA C 62.742 0.068 1 709 145 68 VAL CB C 32.515 0.092 1 710 145 68 VAL CG2 C 21.243 0.018 1 711 146 69 LEU H H 8.082 0.005 1 712 146 69 LEU HA H 4.366 0.007 1 713 146 69 LEU HB2 H 1.617 0.005 2 714 146 69 LEU HB3 H 1.566 0.009 2 715 146 69 LEU HG H 1.584 0.007 1 716 146 69 LEU HD1 H 0.853 0.006 2 717 146 69 LEU HD2 H 0.919 0.014 2 718 146 69 LEU C C 176.924 0.000 1 719 146 69 LEU CA C 54.963 0.017 1 720 146 69 LEU CB C 42.438 0.007 1 721 146 69 LEU CG C 27.022 0.022 1 722 146 69 LEU CD1 C 23.649 0.011 2 723 146 69 LEU CD2 C 24.700 0.000 2 724 146 69 LEU N N 124.454 0.024 1 725 147 70 SER H H 8.216 0.012 1 726 147 70 SER HA H 4.589 0.005 1 727 147 70 SER HB3 H 3.927 0.000 1 728 147 70 SER C C 173.419 0.000 1 729 147 70 SER CA C 58.281 0.039 1 730 147 70 SER CB C 63.886 0.072 1 731 147 70 SER N N 117.581 0.044 1 732 148 71 LYS H H 7.961 0.002 1 733 148 71 LYS HA H 4.156 0.006 1 734 148 71 LYS HB2 H 1.689 0.011 2 735 148 71 LYS HB3 H 1.814 0.006 2 736 148 71 LYS HG2 H 1.355 0.008 2 737 148 71 LYS HG3 H 1.385 0.008 2 738 148 71 LYS HD3 H 1.678 0.012 1 739 148 71 LYS HE2 H 2.957 0.000 2 740 148 71 LYS HE3 H 2.993 0.000 2 741 148 71 LYS CA C 57.722 0.069 1 742 148 71 LYS CB C 33.725 0.055 1 743 148 71 LYS CG C 24.717 0.046 1 744 148 71 LYS CD C 29.056 0.001 1 745 148 71 LYS CE C 41.926 0.000 1 746 148 71 LYS N N 128.361 0.024 1 stop_ save_ save_DNAfor_chemshift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' 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 'methylated DNA, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 202 2 DG H1 H 12.743 0.001 1 2 203 3 DA H1' H 6.267 0.002 1 3 203 3 DA H2 H 7.862 0.001 1 4 203 3 DA H2' H 2.519 0.000 1 5 203 3 DA H4' H 4.168 0.000 1 6 203 3 DA H8 H 8.004 0.004 1 7 204 4 DT H1' H 5.937 0.000 1 8 204 4 DT H2' H 1.937 0.002 1 9 204 4 DT H2'' H 2.583 0.001 1 10 204 4 DT H3 H 13.660 0.004 1 11 204 4 DT H5'' H 4.184 0.000 1 12 204 4 DT H6 H 7.154 0.001 1 13 204 4 DT H71 H 1.252 0.006 1 14 204 4 DT H72 H 1.252 0.006 1 15 204 4 DT H73 H 1.252 0.006 1 16 205 5 5CM H2' H 2.074 0.000 1 17 205 5 5CM H2'' H 2.432 0.002 1 18 205 5 5CM H5A1 H 1.604 0.009 1 19 205 5 5CM H5A2 H 1.604 0.009 1 20 205 5 5CM H5A3 H 1.604 0.009 1 21 205 5 5CM H6 H 7.303 0.003 1 22 205 5 5CM HN41 H 6.616 0.009 1 23 205 5 5CM HN42 H 8.860 0.006 1 24 206 6 DG H1 H 13.038 0.002 1 25 206 6 DG H2' H 2.423 0.008 1 26 206 6 DG H2'' H 2.948 0.001 1 27 206 6 DG H3' H 5.106 0.002 1 28 206 6 DG H8 H 6.633 0.003 1 29 207 7 DG H1 H 12.797 0.000 1 30 207 7 DG H2' H 2.513 0.000 1 31 207 7 DG H2'' H 2.602 0.000 1 32 207 7 DG H8 H 7.676 0.003 1 33 208 8 DC H5 H 5.279 0.001 1 34 208 8 DC H6 H 7.527 0.000 1 35 208 8 DC H41 H 8.073 0.002 1 36 208 8 DC H42 H 6.300 0.003 1 37 209 9 DT H1' H 6.141 0.002 1 38 209 9 DT H2' H 2.199 0.004 1 39 209 9 DT H2'' H 2.523 0.000 1 40 209 9 DT H3 H 13.514 0.004 1 41 209 9 DT H4' H 4.165 0.000 1 42 209 9 DT H6 H 7.537 0.001 1 43 209 9 DT H71 H 1.738 0.003 1 44 209 9 DT H72 H 1.738 0.003 1 45 209 9 DT H73 H 1.738 0.003 1 46 210 10 DC H1' H 6.282 0.001 1 47 210 10 DC H2'' H 2.276 0.001 1 48 210 10 DC H4' H 4.030 0.001 1 49 210 10 DC H5 H 5.880 0.000 1 50 210 10 DC H6 H 7.690 0.003 1 stop_ save_ save_DNArev_chemshift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' 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 'methylated DNA, 2' _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 1 211 1 DG H1' H 5.579 0.000 1 2 212 2 DA H1' H 6.024 0.001 1 3 212 2 DA H2 H 7.859 0.003 1 4 212 2 DA H2' H 2.802 0.000 1 5 212 2 DA H2'' H 2.968 0.000 1 6 212 2 DA H3' H 5.075 0.000 1 7 212 2 DA H8 H 8.194 0.000 1 8 213 3 DG H1 H 13.073 0.003 1 9 214 4 DC H5 H 5.408 0.000 1 10 214 4 DC H41 H 6.994 0.012 1 11 214 4 DC H42 H 8.222 0.004 1 12 215 5 5CM H2' H 2.212 0.000 1 13 215 5 5CM H5A1 H 1.625 0.002 1 14 215 5 5CM H5A2 H 1.625 0.002 1 15 215 5 5CM H5A3 H 1.625 0.002 1 16 215 5 5CM H6 H 7.183 0.000 1 17 215 5 5CM HN41 H 6.717 0.003 1 18 215 5 5CM HN42 H 8.776 0.002 1 19 216 6 DG H1 H 12.744 0.002 1 20 216 6 DG H2' H 2.632 0.000 1 21 216 6 DG H2'' H 2.834 0.000 1 22 217 7 DA H1' H 6.265 0.001 1 23 217 7 DA H2 H 7.846 0.007 1 24 217 7 DA H2' H 2.680 0.002 1 25 217 7 DA H2'' H 2.935 0.001 1 26 217 7 DA H3' H 5.057 0.003 1 27 217 7 DA H4' H 4.304 0.000 1 28 217 7 DA H5' H 4.499 0.000 1 29 217 7 DA H5'' H 4.227 0.000 1 30 217 7 DA H8 H 8.320 0.001 1 31 218 8 DT H1' H 5.939 0.000 1 32 218 8 DT H2' H 2.438 0.007 1 33 218 8 DT H2'' H 2.038 0.001 1 34 218 8 DT H3 H 13.394 0.001 1 35 218 8 DT H6 H 7.178 0.016 1 36 218 8 DT H71 H 1.433 0.002 1 37 218 8 DT H72 H 1.433 0.002 1 38 218 8 DT H73 H 1.433 0.002 1 39 219 9 DC H2' H 2.218 0.000 1 40 219 9 DC H2'' H 2.445 0.000 1 41 219 9 DC H5 H 5.696 0.003 1 42 219 9 DC H6 H 7.566 0.001 1 43 219 9 DC H41 H 6.856 0.002 1 44 219 9 DC H42 H 8.326 0.003 1 stop_ save_