data_17344 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CHD4-PHD2 in complex with H3K9me3 ; _BMRB_accession_number 17344 _BMRB_flat_file_name bmr17344.str _Entry_type new _Submission_date 2010-12-02 _Accession_date 2010-12-02 _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 Mansfield Robyn E. . 2 Kwan Ann H. . 3 Mackay Joel P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 426 "13C chemical shifts" 248 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-08 update BMRB 'update entry citation' 2011-02-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Plant Homeodomain (PHD) Fingers of CHD4 Are Histone H3-binding Modules with Preference for Unmodified H3K4 and Methylated H3K9.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21278251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mansfield Robyn E. . 2 Musselman Catherine A. . 3 Kwan Ann H. . 4 Oliver Samuel S. . 5 Garske Adam L. . 6 Davrazou Foteini . . 7 Denu John M. . 8 Kutateladze Tatiana G. . 9 Mackay Joel P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11779 _Page_last 11791 _Year 2011 _Details . loop_ _Keyword CHD4 PHD histone H3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CHD4-PHD2/H3K9me3 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CHD4-PHD2 $CHD4-PHD2 H3K9me3 $H3K9me3 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_CHD4-PHD2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CHD4-PHD2 _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GPLGSDHHMEFCRVCKDGGE LLCCDTCPSSYHIHCLNPPL PEIPNGEWLCPRCTCPALKG K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 82 GLY 2 83 PRO 3 84 LEU 4 85 GLY 5 86 SER 6 87 ASP 7 88 HIS 8 89 HIS 9 90 MET 10 91 GLU 11 92 PHE 12 93 CYS 13 94 ARG 14 95 VAL 15 96 CYS 16 97 LYS 17 98 ASP 18 99 GLY 19 100 GLY 20 101 GLU 21 102 LEU 22 103 LEU 23 104 CYS 24 105 CYS 25 106 ASP 26 107 THR 27 108 CYS 28 109 PRO 29 110 SER 30 111 SER 31 112 TYR 32 113 HIS 33 114 ILE 34 115 HIS 35 116 CYS 36 117 LEU 37 118 ASN 38 119 PRO 39 120 PRO 40 121 LEU 41 122 PRO 42 123 GLU 43 124 ILE 44 125 PRO 45 126 ASN 46 127 GLY 47 128 GLU 48 129 TRP 49 130 LEU 50 131 CYS 51 132 PRO 52 133 ARG 53 134 CYS 54 135 THR 55 136 CYS 56 137 PRO 57 138 ALA 58 139 LEU 59 140 LYS 60 141 GLY 61 142 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 1MM2 "Solution Structure Of The 2nd Phd Domain From Mi2b" 100.00 61 100.00 100.00 3.72e-35 PDB 2L75 "Solution Structure Of Chd4-Phd2 In Complex With H3k9me3" 100.00 61 100.00 100.00 3.72e-35 DBJ BAE32198 "unnamed protein product [Mus musculus]" 93.44 895 98.25 98.25 2.17e-31 REF XP_012406166 "PREDICTED: LOW QUALITY PROTEIN: chromodomain-helicase-DNA-binding protein 4 [Sarcophilus harrisii]" 91.80 1832 98.21 100.00 3.15e-37 REF XP_013226542 "PREDICTED: LOW QUALITY PROTEIN: chromodomain-helicase-DNA-binding protein 5, partial [Columba livia]" 77.05 1877 97.87 100.00 2.28e-29 stop_ save_ save_H3K9me3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H3K9me3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence ARTKQTARXSTGGY loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 144 ALA 2 145 ARG 3 146 THR 4 147 LYS 5 148 GLN 6 149 THR 7 150 ALA 8 151 ARG 9 152 M3L 10 153 SER 11 154 THR 12 155 GLY 13 156 GLY 14 157 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 SWS P68431 H3.1 . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-TRIMETHYLLYSINE _BMRB_code . _PDB_code M3L _Standard_residue_derivative . _Molecular_mass 189.275 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:04:00 2009 ; 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 . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CM1 CM1 C . 0 . ? CM2 CM2 C . 0 . ? CM3 CM3 C . 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 . ? HXT HXT H . 0 . ? HM11 HM11 H . 0 . ? HM12 HM12 H . 0 . ? HM13 HM13 H . 0 . ? HM21 HM21 H . 0 . ? HM22 HM22 H . 0 . ? HM23 HM23 H . 0 . ? HM31 HM31 H . 0 . ? HM32 HM32 H . 0 . ? HM33 HM33 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 CM1 ? ? SING NZ CM2 ? ? SING NZ CM3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 1 13:17:26 2011 ; 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_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination CHD4-PHD2 12 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination CHD4-PHD2 15 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination CHD4-PHD2 32 HIS ND1 'ZINC ION_1' 1 ZN ZN single coordination CHD4-PHD2 35 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination CHD4-PHD2 24 CYS SG 'ZINC ION_2' 1 ZN ZN single coordination CHD4-PHD2 27 CYS SG 'ZINC ION_2' 1 ZN ZN single coordination CHD4-PHD2 50 CYS SG 'ZINC ION_2' 1 ZN ZN single coordination CHD4-PHD2 53 CYS SG 'ZINC ION_2' 1 ZN ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CHD4-PHD2 Human 9606 Eukaryota Metazoa Homo sapiens $H3K9me3 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 _Details $CHD4-PHD2 'recombinant technology' . . . . pGEX-2TE 'A modified version of pGEX-2T containing a HRV protease cleavage site.' $H3K9me3 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHD4-PHD2 1 mM 'natural abundance' $H3K9me3 1 mM 'natural abundance' DSS 20 uM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_15N13C_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHD4-PHD2 1 mM '[U-100% 13C; U-100% 15N]' $H3K9me3 1.1 mM 'natural abundance' DSS 20 uM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_15N13C_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHD4-PHD2 1 mM '[U-100% 13C; U-100% 15N]' $H3K9me3 1.1 mM 'natural abundance' DSS 20 uM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Intermolecular distance calibration' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'refinement and validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N13C_H2O save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N13C_D2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $unlabeled save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $unlabeled save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N13C_H2O save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N13C_H2O save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N13C_H2O save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N13C_H2O save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N13C_H2O save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $15N13C_H2O save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N13C_D2O save_ save_3D_CC(CO)NH_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH TOCSY' _Sample_label $15N13C_H2O save_ save_2D-His_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-His HSQC' _Sample_label $15N13C_H2O save_ save_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $15N13C_H2O save_ save_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $15N13C_H2O save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N13C_H2O save_ save_3D_1H-15N_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N13C_H2O save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabeled save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N13C_D2O save_ save_15N-13C_DHF_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-13C DHF NOESY' _Sample_label $15N13C_H2O save_ save_13C-13C_DHF_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C DHF NOESY' _Sample_label $15N13C_D2O 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 7 . pH pressure 1 . atm 'ionic strength' 15 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNHA' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D CC(CO)NH TOCSY' '2D-His HSQC' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $15N13C_D2O $15N13C_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CHD4-PHD2 _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 82 1 GLY HA2 H 3.970 0.005 2 2 82 1 GLY HA3 H 3.981 0.005 2 3 82 1 GLY CA C 43.506 0.000 1 4 83 2 PRO HA H 4.480 0.002 1 5 83 2 PRO HB2 H 2.304 0.006 2 6 83 2 PRO HB3 H 1.945 0.002 2 7 83 2 PRO HG2 H 1.989 0.018 2 8 83 2 PRO HG3 H 1.989 0.018 2 9 83 2 PRO HD2 H 3.570 0.006 2 10 83 2 PRO HD3 H 3.570 0.006 2 11 83 2 PRO C C 176.981 0.000 1 12 83 2 PRO CA C 63.144 0.043 1 13 83 2 PRO CB C 32.339 0.020 1 14 83 2 PRO CG C 27.105 0.048 1 15 83 2 PRO CD C 49.579 0.062 1 16 84 3 LEU H H 8.507 0.005 1 17 84 3 LEU HA H 4.372 0.004 1 18 84 3 LEU HB2 H 1.665 0.003 2 19 84 3 LEU HB3 H 1.572 0.004 2 20 84 3 LEU HG H 1.642 0.011 1 21 84 3 LEU HD1 H 0.886 0.012 . 22 84 3 LEU HD2 H 0.844 0.004 . 23 84 3 LEU C C 177.939 0.000 1 24 84 3 LEU CA C 55.206 0.062 1 25 84 3 LEU CB C 42.459 0.003 1 26 84 3 LEU CG C 27.042 0.053 1 27 84 3 LEU CD1 C 24.855 0.014 2 28 84 3 LEU CD2 C 23.461 0.039 2 29 84 3 LEU N N 122.453 0.037 1 30 85 4 GLY H H 8.420 0.002 1 31 85 4 GLY HA2 H 4.018 0.002 2 32 85 4 GLY HA3 H 4.018 0.002 2 33 85 4 GLY CA C 45.177 0.087 1 34 85 4 GLY N N 110.001 0.046 1 35 86 5 SER H H 8.333 0.005 1 36 86 5 SER HA H 4.465 0.022 1 37 86 5 SER HB2 H 3.830 0.010 2 38 86 5 SER HB3 H 3.745 0.012 2 39 86 5 SER CA C 58.420 0.130 1 40 86 5 SER CB C 63.913 0.094 1 41 86 5 SER N N 116.008 0.051 1 42 87 6 ASP H H 8.397 0.005 1 43 87 6 ASP HA H 4.418 0.122 1 44 87 6 ASP CA C 54.457 0.016 1 45 87 6 ASP N N 122.130 0.043 1 46 88 7 HIS HA H 4.620 0.007 1 47 88 7 HIS HB2 H 3.105 0.010 2 48 88 7 HIS HB3 H 3.013 0.009 2 49 88 7 HIS HD2 H 7.546 0.568 1 50 88 7 HIS HE1 H 6.776 0.028 1 51 88 7 HIS C C 174.773 0.000 1 52 88 7 HIS CA C 55.784 0.033 1 53 88 7 HIS CB C 30.058 0.010 1 54 88 7 HIS ND1 N 178.627 0.003 . 55 88 7 HIS NE2 N 210.570 0.000 . 56 89 8 HIS H H 8.190 0.015 1 57 89 8 HIS HA H 4.689 0.008 1 58 89 8 HIS HB2 H 3.283 0.008 2 59 89 8 HIS HB3 H 2.741 0.023 2 60 89 8 HIS HD2 H 7.504 0.005 1 61 89 8 HIS HE1 H 7.541 0.003 1 62 89 8 HIS C C 175.950 0.000 1 63 89 8 HIS CA C 57.652 0.098 1 64 89 8 HIS CB C 32.037 0.203 1 65 89 8 HIS CD2 C 118.708 0.164 1 66 89 8 HIS CE1 C 139.149 0.164 1 67 89 8 HIS N N 117.804 0.042 1 68 89 8 HIS ND1 N 176.296 0.050 . 69 90 9 MET H H 8.794 0.005 1 70 90 9 MET HA H 4.084 0.010 1 71 90 9 MET HB2 H 1.901 0.008 2 72 90 9 MET HB3 H 1.772 0.007 2 73 90 9 MET HG2 H 2.660 0.004 2 74 90 9 MET HG3 H 2.660 0.004 2 75 90 9 MET HE H 1.916 0.009 . 76 90 9 MET CA C 56.393 0.081 1 77 90 9 MET CB C 34.366 0.035 1 78 90 9 MET CG C 31.491 0.055 1 79 90 9 MET CE C 17.175 0.045 1 80 90 9 MET N N 120.203 0.101 1 81 91 10 GLU H H 8.783 0.010 1 82 91 10 GLU HA H 3.951 0.010 1 83 91 10 GLU HB2 H 2.218 0.010 2 84 91 10 GLU HB3 H 1.794 0.003 2 85 91 10 GLU HG2 H 2.327 0.007 2 86 91 10 GLU HG3 H 2.042 0.006 2 87 91 10 GLU C C 173.324 0.000 1 88 91 10 GLU CA C 56.298 0.061 1 89 91 10 GLU CB C 29.836 0.046 1 90 91 10 GLU CG C 36.340 0.046 1 91 91 10 GLU N N 119.516 0.120 1 92 92 11 PHE H H 6.636 0.012 1 93 92 11 PHE HA H 4.370 0.011 1 94 92 11 PHE HB2 H 2.670 0.013 2 95 92 11 PHE HB3 H 2.417 0.009 2 96 92 11 PHE HD1 H 6.892 0.007 3 97 92 11 PHE HD2 H 6.892 0.007 3 98 92 11 PHE HE1 H 7.276 0.004 3 99 92 11 PHE HE2 H 7.276 0.004 3 100 92 11 PHE C C 171.516 0.000 1 101 92 11 PHE CA C 53.696 0.064 1 102 92 11 PHE CB C 40.882 0.058 1 103 92 11 PHE CD1 C 132.467 0.123 . 104 92 11 PHE CD2 C 132.467 0.123 . 105 92 11 PHE N N 114.683 0.058 1 106 93 12 CYS H H 8.315 0.004 1 107 93 12 CYS HA H 3.881 0.006 1 108 93 12 CYS HB2 H 3.386 0.008 2 109 93 12 CYS HB3 H 1.864 0.004 2 110 93 12 CYS C C 177.591 0.000 1 111 93 12 CYS CA C 57.383 0.067 1 112 93 12 CYS CB C 31.435 0.022 1 113 93 12 CYS N N 120.384 0.032 1 114 94 13 ARG H H 8.573 0.008 1 115 94 13 ARG HA H 3.888 0.005 1 116 94 13 ARG HB2 H 1.625 0.005 2 117 94 13 ARG HB3 H 1.374 0.010 2 118 94 13 ARG HG2 H 1.728 0.004 2 119 94 13 ARG HG3 H 1.728 0.004 2 120 94 13 ARG HD2 H 3.279 0.005 2 121 94 13 ARG HD3 H 3.139 0.003 2 122 94 13 ARG C C 176.664 0.000 1 123 94 13 ARG CA C 58.828 0.092 1 124 94 13 ARG CB C 31.167 0.064 1 125 94 13 ARG CG C 27.960 0.019 1 126 94 13 ARG CD C 43.670 0.125 1 127 94 13 ARG N N 128.902 0.044 1 128 95 14 VAL H H 8.873 0.004 1 129 95 14 VAL HA H 4.007 0.005 1 130 95 14 VAL HB H 2.292 0.006 1 131 95 14 VAL HG1 H 1.306 0.006 . 132 95 14 VAL HG2 H 1.134 0.003 . 133 95 14 VAL C C 177.043 0.000 1 134 95 14 VAL CA C 65.444 0.060 1 135 95 14 VAL CB C 33.241 0.071 1 136 95 14 VAL CG1 C 21.837 0.034 2 137 95 14 VAL CG2 C 20.411 0.033 2 138 95 14 VAL N N 120.517 0.040 1 139 96 15 CYS H H 8.079 0.003 1 140 96 15 CYS HA H 4.898 0.007 1 141 96 15 CYS HB2 H 3.373 0.011 2 142 96 15 CYS HB3 H 3.020 0.005 2 143 96 15 CYS C C 176.304 0.000 1 144 96 15 CYS CA C 59.243 0.050 1 145 96 15 CYS CB C 31.120 0.038 1 146 96 15 CYS N N 117.812 0.050 1 147 97 16 LYS H H 8.183 0.005 1 148 97 16 LYS HA H 4.135 0.007 1 149 97 16 LYS HB2 H 2.116 0.008 2 150 97 16 LYS HB3 H 1.735 0.008 2 151 97 16 LYS HG2 H 1.291 0.014 2 152 97 16 LYS HG3 H 1.197 0.004 2 153 97 16 LYS HD2 H 1.613 0.006 2 154 97 16 LYS HD3 H 1.481 0.007 2 155 97 16 LYS HE2 H 2.965 0.008 2 156 97 16 LYS HE3 H 2.920 0.008 2 157 97 16 LYS C C 173.980 0.000 1 158 97 16 LYS CA C 57.486 0.070 1 159 97 16 LYS CB C 28.645 0.048 1 160 97 16 LYS CG C 25.211 0.059 1 161 97 16 LYS CD C 28.527 0.101 1 162 97 16 LYS CE C 42.485 0.168 1 163 97 16 LYS N N 116.934 0.048 1 164 98 17 ASP H H 8.527 0.008 1 165 98 17 ASP HA H 5.370 0.010 1 166 98 17 ASP HB2 H 3.078 0.008 2 167 98 17 ASP HB3 H 2.772 0.020 2 168 98 17 ASP C C 177.411 0.000 1 169 98 17 ASP CA C 51.479 0.073 1 170 98 17 ASP CB C 44.249 0.065 1 171 98 17 ASP N N 120.468 0.068 1 172 99 18 GLY H H 9.204 0.006 1 173 99 18 GLY HA2 H 4.259 0.018 . 174 99 18 GLY HA3 H 3.939 0.014 2 175 99 18 GLY C C 173.085 0.000 1 176 99 18 GLY CA C 43.908 0.016 1 177 99 18 GLY N N 109.152 0.056 1 178 100 19 GLY H H 7.928 0.009 1 179 100 19 GLY HA2 H 4.639 0.010 . 180 100 19 GLY HA3 H 3.759 0.011 2 181 100 19 GLY C C 172.001 0.000 1 182 100 19 GLY CA C 44.007 0.031 1 183 100 19 GLY N N 112.222 0.069 1 184 101 20 GLU H H 8.775 0.004 1 185 101 20 GLU HA H 4.543 0.009 1 186 101 20 GLU HB2 H 2.173 0.017 2 187 101 20 GLU HB3 H 2.026 0.008 2 188 101 20 GLU HG2 H 2.078 0.011 2 189 101 20 GLU HG3 H 2.052 0.009 2 190 101 20 GLU C C 174.804 0.000 1 191 101 20 GLU CA C 56.629 0.070 1 192 101 20 GLU CB C 29.664 0.052 1 193 101 20 GLU CG C 36.765 0.076 1 194 101 20 GLU N N 125.607 0.070 1 195 102 21 LEU H H 8.888 0.008 1 196 102 21 LEU HA H 4.424 0.011 1 197 102 21 LEU HB2 H 1.455 0.006 2 198 102 21 LEU HB3 H 0.894 0.007 2 199 102 21 LEU HG H 1.311 0.010 1 200 102 21 LEU HD1 H -0.150 0.005 . 201 102 21 LEU HD2 H 0.326 0.006 . 202 102 21 LEU C C 174.671 0.000 1 203 102 21 LEU CA C 52.935 0.090 1 204 102 21 LEU CB C 43.722 0.075 1 205 102 21 LEU CG C 25.483 0.088 1 206 102 21 LEU CD1 C 25.927 0.040 2 207 102 21 LEU CD2 C 22.155 0.037 2 208 102 21 LEU N N 127.212 0.043 1 209 103 22 LEU H H 9.071 0.005 1 210 103 22 LEU HA H 4.386 0.006 1 211 103 22 LEU HB2 H 1.425 0.014 2 212 103 22 LEU HB3 H 0.782 0.008 2 213 103 22 LEU HG H 0.658 0.007 1 214 103 22 LEU HD1 H -0.784 0.011 . 215 103 22 LEU HD2 H 0.419 0.007 . 216 103 22 LEU C C 175.717 0.000 1 217 103 22 LEU CA C 54.019 0.120 1 218 103 22 LEU CB C 43.588 0.084 1 219 103 22 LEU CG C 26.726 0.062 1 220 103 22 LEU CD1 C 25.915 0.098 2 221 103 22 LEU CD2 C 23.987 0.065 2 222 103 22 LEU N N 124.502 0.029 1 223 104 23 CYS H H 8.194 0.011 1 224 104 23 CYS HA H 4.820 0.007 1 225 104 23 CYS HB2 H 2.013 0.007 2 226 104 23 CYS HB3 H 1.136 0.008 2 227 104 23 CYS C C 173.886 0.000 1 228 104 23 CYS CA C 58.245 0.045 1 229 104 23 CYS CB C 28.495 0.103 1 230 104 23 CYS N N 123.930 0.039 1 231 105 24 CYS H H 8.524 0.007 1 232 105 24 CYS HA H 4.693 0.007 1 233 105 24 CYS HB2 H 3.897 0.008 2 234 105 24 CYS HB3 H 2.704 0.007 2 235 105 24 CYS C C 176.796 0.000 1 236 105 24 CYS CA C 61.258 0.057 1 237 105 24 CYS CB C 30.743 0.072 1 238 105 24 CYS N N 125.788 0.048 1 239 106 25 ASP H H 9.226 0.004 1 240 106 25 ASP HA H 4.890 0.006 1 241 106 25 ASP HB2 H 2.792 0.005 2 242 106 25 ASP HB3 H 2.792 0.005 2 243 106 25 ASP C C 178.412 0.000 1 244 106 25 ASP CA C 58.461 0.144 1 245 106 25 ASP CB C 42.564 0.046 1 246 106 25 ASP N N 128.645 0.033 1 247 107 26 THR H H 9.834 0.010 1 248 107 26 THR HA H 4.666 0.013 1 249 107 26 THR HB H 4.624 0.004 1 250 107 26 THR HG2 H 1.043 0.004 . 251 107 26 THR C C 173.566 0.008 1 252 107 26 THR CA C 61.978 0.137 1 253 107 26 THR CB C 69.850 0.122 1 254 107 26 THR CG2 C 21.824 0.053 1 255 107 26 THR N N 112.768 0.070 1 256 108 27 CYS H H 8.250 0.003 1 257 108 27 CYS HA H 5.029 0.003 1 258 108 27 CYS HB2 H 3.259 0.006 2 259 108 27 CYS HB3 H 2.699 0.006 2 260 108 27 CYS C C 172.635 0.000 1 261 108 27 CYS CA C 58.529 0.045 1 262 108 27 CYS CB C 30.990 0.003 1 263 108 27 CYS N N 127.120 0.088 1 264 109 28 PRO HA H 4.172 0.007 1 265 109 28 PRO HB2 H 2.198 0.007 2 266 109 28 PRO HB3 H 1.900 0.011 2 267 109 28 PRO HG2 H 1.754 0.008 2 268 109 28 PRO HG3 H 1.754 0.008 2 269 109 28 PRO HD2 H 3.708 0.013 2 270 109 28 PRO HD3 H 3.479 0.004 2 271 109 28 PRO C C 176.433 0.000 1 272 109 28 PRO CA C 63.773 0.043 1 273 109 28 PRO CB C 31.870 0.059 1 274 109 28 PRO CG C 26.763 0.000 1 275 109 28 PRO CD C 50.711 0.060 1 276 110 29 SER H H 9.401 0.007 1 277 110 29 SER HA H 4.405 0.009 1 278 110 29 SER HB2 H 4.347 0.003 2 279 110 29 SER HB3 H 3.856 0.007 2 280 110 29 SER C C 172.324 0.000 1 281 110 29 SER CA C 61.967 0.106 1 282 110 29 SER CB C 65.160 0.037 1 283 110 29 SER N N 119.712 0.033 1 284 111 30 SER H H 7.288 0.018 1 285 111 30 SER HA H 5.750 0.007 1 286 111 30 SER HB2 H 3.486 0.008 2 287 111 30 SER HB3 H 3.302 0.005 2 288 111 30 SER C C 172.397 0.000 1 289 111 30 SER CA C 56.243 0.114 1 290 111 30 SER CB C 66.195 0.074 1 291 111 30 SER N N 117.544 0.051 1 292 112 31 TYR H H 9.311 0.008 1 293 112 31 TYR HA H 5.516 0.007 1 294 112 31 TYR HB2 H 2.982 0.009 2 295 112 31 TYR HB3 H 2.422 0.006 2 296 112 31 TYR HD1 H 7.119 0.006 3 297 112 31 TYR HD2 H 7.119 0.006 3 298 112 31 TYR HE1 H 6.892 0.006 3 299 112 31 TYR HE2 H 6.892 0.006 3 300 112 31 TYR C C 176.583 0.000 1 301 112 31 TYR CA C 56.909 0.101 1 302 112 31 TYR CB C 44.184 0.039 1 303 112 31 TYR CD1 C 133.771 0.096 . 304 112 31 TYR CD2 C 133.771 0.096 . 305 112 31 TYR CE1 C 118.012 0.140 . 306 112 31 TYR CE2 C 118.012 0.140 . 307 112 31 TYR N N 119.971 0.048 1 308 113 32 HIS H H 8.904 0.014 1 309 113 32 HIS HA H 4.893 0.005 1 310 113 32 HIS HB2 H 3.366 0.008 2 311 113 32 HIS HB3 H 2.841 0.010 2 312 113 32 HIS HD2 H 7.503 0.005 1 313 113 32 HIS HE1 H 7.396 0.006 1 314 113 32 HIS C C 179.131 0.000 1 315 113 32 HIS CA C 57.653 0.066 1 316 113 32 HIS CB C 30.980 0.149 1 317 113 32 HIS CE1 C 134.557 0.000 1 318 113 32 HIS N N 120.118 0.050 1 319 113 32 HIS ND1 N 168.077 0.001 . 320 113 32 HIS NE2 N 222.776 0.000 . 321 114 33 ILE H H 9.214 0.003 1 322 114 33 ILE HA H 3.885 0.006 1 323 114 33 ILE HB H 2.088 0.010 1 324 114 33 ILE HG12 H 1.403 0.009 2 325 114 33 ILE HG13 H 1.230 0.010 2 326 114 33 ILE HG2 H 0.757 0.004 . 327 114 33 ILE HD1 H 0.602 0.007 . 328 114 33 ILE C C 177.148 0.000 1 329 114 33 ILE CA C 65.997 0.081 1 330 114 33 ILE CB C 36.397 0.073 1 331 114 33 ILE CG1 C 24.986 0.087 1 332 114 33 ILE CG2 C 19.505 0.063 1 333 114 33 ILE CD1 C 12.959 0.064 1 334 114 33 ILE N N 118.291 0.043 1 335 115 34 HIS H H 7.145 0.003 1 336 115 34 HIS HA H 4.781 0.009 1 337 115 34 HIS HB2 H 3.383 0.008 2 338 115 34 HIS HB3 H 3.147 0.007 2 339 115 34 HIS HD2 H 7.947 0.002 1 340 115 34 HIS HE1 H 6.814 0.006 1 341 115 34 HIS C C 176.170 0.000 1 342 115 34 HIS CA C 56.449 0.045 1 343 115 34 HIS CB C 29.854 0.064 1 344 115 34 HIS N N 113.081 0.043 1 345 115 34 HIS ND1 N 179.139 0.059 . 346 115 34 HIS NE2 N 210.986 0.000 . 347 116 35 CYS H H 7.427 0.005 1 348 116 35 CYS HA H 4.442 0.004 1 349 116 35 CYS HB2 H 3.273 0.005 2 350 116 35 CYS HB3 H 2.901 0.007 2 351 116 35 CYS C C 175.263 0.000 1 352 116 35 CYS CA C 61.346 0.072 1 353 116 35 CYS CB C 30.471 0.092 1 354 116 35 CYS N N 120.465 0.051 1 355 117 36 LEU H H 6.488 0.004 1 356 117 36 LEU HA H 4.166 0.004 1 357 117 36 LEU HB2 H 1.741 0.004 2 358 117 36 LEU HB3 H 1.477 0.007 2 359 117 36 LEU HG H 1.752 0.008 1 360 117 36 LEU HD1 H 0.850 0.007 . 361 117 36 LEU HD2 H 0.563 0.007 . 362 117 36 LEU C C 174.619 0.028 1 363 117 36 LEU CA C 54.724 0.099 1 364 117 36 LEU CB C 44.164 0.093 1 365 117 36 LEU CG C 27.222 0.038 1 366 117 36 LEU CD1 C 27.090 0.052 2 367 117 36 LEU CD2 C 23.254 0.033 2 368 117 36 LEU N N 120.577 0.033 1 369 118 37 ASN H H 8.310 0.003 1 370 118 37 ASN HA H 5.012 0.008 1 371 118 37 ASN HB2 H 2.916 0.006 2 372 118 37 ASN HB3 H 2.614 0.006 2 373 118 37 ASN HD21 H 7.575 0.006 2 374 118 37 ASN HD22 H 6.875 0.006 2 375 118 37 ASN C C 173.029 0.000 1 376 118 37 ASN CA C 49.487 0.089 1 377 118 37 ASN CB C 40.817 0.091 1 378 118 37 ASN N N 116.631 0.042 1 379 118 37 ASN ND2 N 112.069 0.031 1 380 119 38 PRO HA H 5.078 0.006 1 381 119 38 PRO HB2 H 2.444 0.005 2 382 119 38 PRO HB3 H 2.074 0.006 2 383 119 38 PRO HG2 H 1.953 0.005 2 384 119 38 PRO HG3 H 1.927 0.007 2 385 119 38 PRO HD2 H 3.633 0.003 2 386 119 38 PRO HD3 H 3.497 0.002 2 387 119 38 PRO CA C 62.079 0.078 1 388 119 38 PRO CB C 33.022 0.034 1 389 119 38 PRO CG C 24.980 0.038 1 390 119 38 PRO CD C 50.176 0.097 1 391 120 39 PRO HA H 4.400 0.007 1 392 120 39 PRO HB2 H 2.285 0.005 2 393 120 39 PRO HB3 H 1.837 0.004 2 394 120 39 PRO HG2 H 2.135 0.006 2 395 120 39 PRO HG3 H 2.034 0.005 2 396 120 39 PRO HD2 H 3.790 0.003 2 397 120 39 PRO HD3 H 3.690 0.003 2 398 120 39 PRO C C 177.632 0.005 1 399 120 39 PRO CA C 62.970 0.081 1 400 120 39 PRO CB C 32.199 0.054 1 401 120 39 PRO CG C 27.305 0.000 1 402 120 39 PRO CD C 50.007 0.046 1 403 121 40 LEU H H 7.462 0.008 1 404 121 40 LEU HA H 4.826 0.010 1 405 121 40 LEU HB2 H 1.511 0.010 2 406 121 40 LEU HB3 H 1.445 0.010 2 407 121 40 LEU HG H 1.739 0.007 1 408 121 40 LEU HD1 H 0.643 0.005 . 409 121 40 LEU HD2 H 0.907 0.004 . 410 121 40 LEU C C 176.507 0.000 1 411 121 40 LEU CA C 51.457 0.078 1 412 121 40 LEU CB C 42.908 0.059 1 413 121 40 LEU CG C 26.692 0.000 1 414 121 40 LEU CD1 C 25.509 0.057 2 415 121 40 LEU CD2 C 22.741 0.048 2 416 121 40 LEU N N 121.751 0.044 1 417 122 41 PRO HA H 4.381 0.005 1 418 122 41 PRO HB2 H 2.247 0.015 2 419 122 41 PRO HB3 H 2.008 0.005 2 420 122 41 PRO HD2 H 3.892 0.005 2 421 122 41 PRO HD3 H 3.782 0.007 2 422 122 41 PRO C C 176.344 0.000 1 423 122 41 PRO CA C 63.623 0.096 1 424 122 41 PRO CB C 31.985 0.066 1 425 122 41 PRO CG C 27.104 0.033 1 426 122 41 PRO CD C 50.291 0.069 1 427 123 42 GLU H H 6.955 0.004 1 428 123 42 GLU HA H 4.389 0.005 1 429 123 42 GLU HB2 H 2.054 0.008 2 430 123 42 GLU HB3 H 1.828 0.004 2 431 123 42 GLU HG2 H 1.980 0.003 2 432 123 42 GLU HG3 H 1.980 0.003 2 433 123 42 GLU C C 174.607 0.002 1 434 123 42 GLU CA C 53.535 0.083 1 435 123 42 GLU CB C 32.460 0.050 1 436 123 42 GLU CG C 34.709 0.044 1 437 123 42 GLU N N 113.063 0.036 1 438 124 43 ILE H H 8.613 0.005 1 439 124 43 ILE HA H 3.838 0.008 1 440 124 43 ILE HB H 1.796 0.007 1 441 124 43 ILE HG12 H 1.521 0.005 2 442 124 43 ILE HG13 H 1.176 0.012 2 443 124 43 ILE HG2 H 0.772 0.008 . 444 124 43 ILE HD1 H 0.715 0.007 . 445 124 43 ILE C C 174.564 0.000 1 446 124 43 ILE CA C 58.684 0.113 1 447 124 43 ILE CB C 37.456 0.060 1 448 124 43 ILE CG1 C 27.651 0.051 1 449 124 43 ILE CG2 C 16.706 0.069 1 450 124 43 ILE CD1 C 11.913 0.064 1 451 124 43 ILE N N 123.643 0.063 1 452 125 44 PRO HA H 4.428 0.004 1 453 125 44 PRO HB2 H 2.368 0.006 2 454 125 44 PRO HB3 H 1.905 0.004 2 455 125 44 PRO HG2 H 1.843 0.004 2 456 125 44 PRO HG3 H 1.822 0.004 2 457 125 44 PRO HD2 H 3.676 0.010 2 458 125 44 PRO HD3 H 3.189 0.009 2 459 125 44 PRO C C 176.020 0.000 1 460 125 44 PRO CA C 62.784 0.084 1 461 125 44 PRO CB C 32.251 0.045 1 462 125 44 PRO CG C 27.345 0.113 1 463 125 44 PRO CD C 50.793 0.270 1 464 126 45 ASN H H 8.589 0.006 1 465 126 45 ASN HA H 4.638 0.011 1 466 126 45 ASN HB2 H 2.764 0.004 2 467 126 45 ASN HB3 H 2.764 0.004 2 468 126 45 ASN HD21 H 7.627 0.004 2 469 126 45 ASN HD22 H 6.967 0.006 2 470 126 45 ASN C C 176.312 0.000 1 471 126 45 ASN CA C 53.931 0.158 1 472 126 45 ASN CB C 39.324 0.064 1 473 126 45 ASN N N 119.385 0.045 1 474 126 45 ASN ND2 N 113.623 0.017 1 475 127 46 GLY H H 8.232 0.008 1 476 127 46 GLY HA2 H 4.208 0.009 . 477 127 46 GLY HA3 H 3.847 0.006 2 478 127 46 GLY C C 173.479 0.000 1 479 127 46 GLY CA C 44.440 0.022 1 480 127 46 GLY N N 109.469 0.050 1 481 128 47 GLU H H 8.420 0.004 1 482 128 47 GLU HA H 4.436 0.006 1 483 128 47 GLU HB2 H 1.955 0.005 2 484 128 47 GLU HB3 H 1.955 0.005 2 485 128 47 GLU HG2 H 2.253 0.013 2 486 128 47 GLU HG3 H 2.202 0.007 2 487 128 47 GLU C C 176.315 0.000 1 488 128 47 GLU CA C 56.885 0.095 1 489 128 47 GLU CB C 30.668 0.051 1 490 128 47 GLU CG C 36.640 0.089 1 491 128 47 GLU N N 122.638 0.066 1 492 129 48 TRP H H 9.133 0.011 1 493 129 48 TRP HA H 4.531 0.006 1 494 129 48 TRP HB2 H 3.308 0.019 2 495 129 48 TRP HB3 H 2.845 0.009 2 496 129 48 TRP HD1 H 7.337 0.004 1 497 129 48 TRP HE1 H 9.929 0.014 1 498 129 48 TRP HE3 H 7.400 0.009 1 499 129 48 TRP HZ2 H 7.106 0.004 1 500 129 48 TRP HZ3 H 6.637 0.007 1 501 129 48 TRP HH2 H 6.518 0.009 1 502 129 48 TRP C C 172.040 0.000 1 503 129 48 TRP CA C 60.693 0.087 1 504 129 48 TRP CB C 30.867 0.010 1 505 129 48 TRP CE3 C 122.047 0.069 1 506 129 48 TRP CZ2 C 119.230 0.116 . 507 129 48 TRP CZ3 C 119.230 0.116 . 508 129 48 TRP CH2 C 122.202 0.043 . 509 129 48 TRP N N 125.147 0.071 1 510 129 48 TRP NE1 N 130.131 0.054 1 511 130 49 LEU H H 6.928 0.006 1 512 130 49 LEU HA H 4.823 0.009 1 513 130 49 LEU HB2 H 1.161 0.004 2 514 130 49 LEU HB3 H 0.901 0.009 2 515 130 49 LEU HG H 1.611 0.006 1 516 130 49 LEU HD1 H 0.801 0.004 . 517 130 49 LEU HD2 H 0.743 0.006 . 518 130 49 LEU C C 175.233 0.015 1 519 130 49 LEU CA C 52.110 0.100 1 520 130 49 LEU CB C 43.995 0.084 1 521 130 49 LEU CG C 27.883 0.021 1 522 130 49 LEU CD1 C 25.222 0.057 2 523 130 49 LEU CD2 C 24.705 0.092 2 524 130 49 LEU N N 128.002 0.044 1 525 131 50 CYS H H 9.067 0.004 1 526 131 50 CYS HA H 3.468 0.004 1 527 131 50 CYS HB2 H 3.278 0.006 2 528 131 50 CYS HB3 H 2.394 0.006 2 529 131 50 CYS C C 174.217 0.000 1 530 131 50 CYS CA C 56.843 0.050 1 531 131 50 CYS CB C 30.351 0.184 1 532 131 50 CYS N N 126.950 0.052 1 533 132 51 PRO HA H 4.195 0.009 1 534 132 51 PRO HB2 H 2.405 0.003 2 535 132 51 PRO HB3 H 1.819 0.009 2 536 132 51 PRO HG2 H 1.929 0.004 2 537 132 51 PRO HG3 H 1.929 0.004 2 538 132 51 PRO HD2 H 3.349 0.004 2 539 132 51 PRO HD3 H 3.184 0.003 2 540 132 51 PRO C C 178.672 0.000 1 541 132 51 PRO CA C 65.261 0.053 1 542 132 51 PRO CB C 32.336 0.025 1 543 132 51 PRO CG C 27.727 0.000 1 544 132 51 PRO CD C 49.998 0.022 1 545 133 52 ARG H H 8.423 0.004 1 546 133 52 ARG HA H 4.168 0.003 1 547 133 52 ARG HB2 H 1.946 0.006 2 548 133 52 ARG HB3 H 1.897 0.016 2 549 133 52 ARG HG2 H 1.764 0.007 2 550 133 52 ARG HG3 H 1.764 0.007 2 551 133 52 ARG HD2 H 3.251 0.010 2 552 133 52 ARG HD3 H 3.173 0.006 2 553 133 52 ARG C C 178.030 0.000 1 554 133 52 ARG CA C 58.105 0.110 1 555 133 52 ARG CB C 30.725 0.041 1 556 133 52 ARG CG C 27.521 0.023 1 557 133 52 ARG CD C 43.238 0.102 1 558 133 52 ARG N N 118.031 0.058 1 559 134 53 CYS H H 7.941 0.004 1 560 134 53 CYS HA H 4.026 0.005 1 561 134 53 CYS HB2 H 2.831 0.004 2 562 134 53 CYS HB3 H 2.632 0.007 2 563 134 53 CYS C C 176.333 0.000 1 564 134 53 CYS CA C 63.041 0.025 1 565 134 53 CYS CB C 30.041 0.029 1 566 134 53 CYS N N 121.903 0.038 1 567 135 54 THR H H 7.638 0.005 1 568 135 54 THR HA H 4.013 0.005 1 569 135 54 THR HB H 4.054 0.005 1 570 135 54 THR HG2 H 0.998 0.005 . 571 135 54 THR C C 174.006 0.018 1 572 135 54 THR CA C 62.831 0.095 1 573 135 54 THR CB C 69.317 0.066 1 574 135 54 THR CG2 C 21.605 0.076 1 575 135 54 THR N N 111.791 0.038 1 576 136 55 CYS H H 7.691 0.002 1 577 136 55 CYS HA H 4.743 0.012 1 578 136 55 CYS HB2 H 2.911 0.004 2 579 136 55 CYS HB3 H 2.911 0.004 2 580 136 55 CYS C C 172.858 0.000 1 581 136 55 CYS CA C 56.715 0.006 1 582 136 55 CYS CB C 27.421 0.007 1 583 136 55 CYS N N 122.677 0.056 1 584 137 56 PRO HA H 4.371 0.004 1 585 137 56 PRO HB2 H 2.301 0.005 2 586 137 56 PRO HB3 H 1.918 0.003 2 587 137 56 PRO HG2 H 1.949 0.009 2 588 137 56 PRO HG3 H 1.949 0.009 2 589 137 56 PRO HD2 H 3.760 0.006 2 590 137 56 PRO HD3 H 3.760 0.006 2 591 137 56 PRO C C 177.058 0.000 1 592 137 56 PRO CA C 63.998 0.020 1 593 137 56 PRO CB C 32.031 0.044 1 594 137 56 PRO CG C 27.386 0.034 1 595 137 56 PRO CD C 50.836 0.054 1 596 138 57 ALA H H 8.223 0.004 1 597 138 57 ALA HA H 4.269 0.005 1 598 138 57 ALA HB H 1.382 0.003 . 599 138 57 ALA C C 178.015 0.000 1 600 138 57 ALA CA C 52.917 0.059 1 601 138 57 ALA CB C 18.981 0.042 1 602 138 57 ALA N N 122.935 0.052 1 603 139 58 LEU H H 8.037 0.003 1 604 139 58 LEU HA H 4.326 0.005 1 605 139 58 LEU HB2 H 1.682 0.009 2 606 139 58 LEU HB3 H 1.587 0.010 2 607 139 58 LEU HG H 1.628 0.006 1 608 139 58 LEU HD1 H 0.929 0.002 . 609 139 58 LEU HD2 H 0.867 0.003 . 610 139 58 LEU C C 177.371 0.000 1 611 139 58 LEU CA C 55.046 0.052 1 612 139 58 LEU CB C 42.278 0.057 1 613 139 58 LEU CG C 27.035 0.032 1 614 139 58 LEU CD1 C 24.990 0.097 2 615 139 58 LEU CD2 C 23.352 0.045 2 616 139 58 LEU N N 120.510 0.029 1 617 140 59 LYS H H 8.084 0.003 1 618 140 59 LYS HA H 4.282 0.005 1 619 140 59 LYS HB2 H 1.845 0.006 2 620 140 59 LYS HB3 H 1.802 0.009 2 621 140 59 LYS HG2 H 1.455 0.009 2 622 140 59 LYS HG3 H 1.455 0.009 2 623 140 59 LYS HD2 H 1.677 0.003 2 624 140 59 LYS HD3 H 1.677 0.003 2 625 140 59 LYS HE2 H 2.990 0.004 2 626 140 59 LYS HE3 H 2.990 0.004 2 627 140 59 LYS C C 177.031 0.000 1 628 140 59 LYS CA C 56.503 0.132 1 629 140 59 LYS CB C 33.039 0.086 1 630 140 59 LYS CG C 24.737 0.064 1 631 140 59 LYS CD C 29.027 0.049 1 632 140 59 LYS CE C 41.960 0.162 1 633 140 59 LYS N N 121.939 0.021 1 634 141 60 GLY H H 8.387 0.003 1 635 141 60 GLY HA2 H 3.939 0.005 2 636 141 60 GLY HA3 H 3.939 0.005 2 637 141 60 GLY C C 173.159 0.000 1 638 141 60 GLY CA C 45.339 0.033 1 639 141 60 GLY N N 110.881 0.028 1 640 142 61 LYS H H 7.797 0.004 1 641 142 61 LYS HA H 4.180 0.006 1 642 142 61 LYS HB2 H 1.836 0.003 2 643 142 61 LYS HB3 H 1.709 0.006 2 644 142 61 LYS HG2 H 1.386 0.003 2 645 142 61 LYS HG3 H 1.386 0.003 2 646 142 61 LYS HD2 H 1.674 0.002 2 647 142 61 LYS HD3 H 1.674 0.002 2 648 142 61 LYS HE2 H 2.996 0.004 2 649 142 61 LYS HE3 H 2.996 0.004 2 650 142 61 LYS CA C 57.340 0.111 1 651 142 61 LYS CB C 33.679 0.065 1 652 142 61 LYS CG C 24.811 0.039 1 653 142 61 LYS CD C 29.049 0.044 1 654 142 61 LYS CE C 42.213 0.000 1 655 142 61 LYS N N 126.103 0.049 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNHA' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D CC(CO)NH TOCSY' '2D-His HSQC' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $15N13C_D2O $15N13C_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name H3K9me3 _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 1 144 1 ALA HA H 4.352 0.015 1 2 144 1 ALA HB H 1.551 0.005 . 3 145 2 ARG HA H 4.469 0.006 1 4 145 2 ARG HB2 H 1.781 0.008 2 5 145 2 ARG HB3 H 1.714 0.006 2 6 145 2 ARG HG2 H 1.576 0.005 2 7 145 2 ARG HG3 H 1.576 0.005 2 8 145 2 ARG HD2 H 3.214 0.005 2 9 145 2 ARG HD3 H 3.115 0.006 2 10 146 3 THR H H 7.920 0.017 1 11 146 3 THR HA H 5.438 0.005 1 12 146 3 THR HB H 4.137 0.007 1 13 146 3 THR HG2 H 1.067 0.011 . 14 147 4 LYS H H 8.821 0.004 1 15 147 4 LYS HA H 4.576 0.004 1 16 147 4 LYS HB2 H 1.636 0.005 2 17 147 4 LYS HB3 H 1.546 0.005 2 18 147 4 LYS HG2 H 1.178 0.005 2 19 147 4 LYS HG3 H 1.178 0.005 2 20 147 4 LYS HD2 H 1.479 0.001 2 21 147 4 LYS HD3 H 1.479 0.001 2 22 147 4 LYS HE2 H 2.723 0.010 2 23 147 4 LYS HE3 H 2.629 0.008 2 24 148 5 GLN H H 8.422 0.003 1 25 148 5 GLN HA H 5.218 0.006 1 26 148 5 GLN HB2 H 1.937 0.012 2 27 148 5 GLN HB3 H 1.937 0.012 2 28 148 5 GLN HG2 H 2.270 0.005 2 29 148 5 GLN HG3 H 2.270 0.005 2 30 148 5 GLN HE21 H 7.593 0.006 2 31 148 5 GLN HE22 H 6.863 0.006 2 32 149 6 THR H H 9.175 0.004 1 33 149 6 THR HA H 4.554 0.002 1 34 149 6 THR HB H 4.551 0.001 1 35 149 6 THR HG2 H 1.087 0.015 . 36 150 7 ALA H H 8.568 0.003 1 37 150 7 ALA HA H 4.275 0.003 1 38 150 7 ALA HB H 1.410 0.005 . 39 151 8 ARG H H 8.382 0.003 1 40 151 8 ARG HA H 4.313 0.007 1 41 151 8 ARG HB2 H 2.006 0.010 2 42 151 8 ARG HB3 H 1.723 0.010 2 43 151 8 ARG HG2 H 1.533 0.012 2 44 151 8 ARG HG3 H 1.533 0.012 2 45 151 8 ARG HD2 H 3.196 0.007 2 46 151 8 ARG HD3 H 3.196 0.007 2 47 152 9 M3L HA H 4.293 0.009 1 48 152 9 M3L HE2 H 3.227 0.006 2 49 152 9 M3L HE3 H 3.012 0.010 2 50 152 9 M3L H H 9.808 0.006 1 51 152 9 M3L HB2 H 1.845 0.026 2 52 152 9 M3L HB3 H 1.845 0.026 2 53 152 9 M3L HD2 H 1.570 0.064 2 54 152 9 M3L HD3 H 1.570 0.064 2 55 152 9 M3L HG2 H 1.591 0.007 2 56 152 9 M3L HG3 H 1.591 0.007 2 57 152 9 M3L HM11 H 3.014 0.004 2 58 152 9 M3L HM12 H 3.014 0.004 2 59 152 9 M3L HM13 H 3.014 0.004 2 60 152 9 M3L HM21 H 3.014 0.004 2 61 152 9 M3L HM22 H 3.014 0.004 2 62 152 9 M3L HM23 H 3.014 0.004 2 63 152 9 M3L HM31 H 3.014 0.004 2 64 152 9 M3L HM32 H 3.014 0.004 2 65 152 9 M3L HM33 H 3.014 0.004 2 66 153 10 SER H H 8.607 0.005 1 67 153 10 SER HA H 4.528 0.003 1 68 153 10 SER HB2 H 3.929 0.003 2 69 153 10 SER HB3 H 3.884 0.005 2 70 154 11 THR H H 8.202 0.001 1 71 154 11 THR HA H 4.390 0.002 1 72 154 11 THR HB H 4.321 0.001 1 73 154 11 THR HG2 H 1.217 0.001 . 74 156 13 GLY H H 8.175 0.002 1 75 156 13 GLY HA2 H 3.857 0.002 2 76 156 13 GLY HA3 H 3.857 0.002 2 77 157 14 TYR H H 7.574 0.001 1 78 157 14 TYR HA H 4.379 0.003 1 79 157 14 TYR HB2 H 3.056 0.001 2 80 157 14 TYR HB3 H 2.843 0.004 2 stop_ save_