data_16778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the CBX7 chromodomain in complex with a H3K27me2 peptide ; _BMRB_accession_number 16778 _BMRB_flat_file_name bmr16778.str _Entry_type new _Submission_date 2010-03-17 _Accession_date 2010-03-17 _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 Yap Kyoko L. . 2 Zeng Lei . . 3 Zhou Ming-Ming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 546 "13C chemical shifts" 307 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-26 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular interplay of the noncoding RNA ANRIL and methylated histone H3 lysine 27 by polycomb CBX7 in transcriptional silencing of INK4a' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20541999 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yap Kyoko L. . 2 Li Side . . 3 Munoz-Cabello Ana M. . 4 Raguz Selina . . 5 Zeng Lei . . 6 Mujtaba Shiraz . . 7 Gil Jesus . . 8 Walsh Martin J. . 9 Zhou Ming-Ming . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 38 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 662 _Page_last 674 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CBX7/H3K27me2 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBX7_chromodomain $CBX7_chromodomain H3K27me2_peptide $H3K27me2_peptide 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_CBX7_chromodomain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBX7_chromodomain _Molecular_mass 8555.949 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; MELSAIGEQVFAVESIRKKR VRKGKVEYLVKWKGWPPKYS TWEPEEHILDPRLVMAYEEK EERDRASGYRK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LEU 4 SER 5 ALA 6 ILE 7 GLY 8 GLU 9 GLN 10 VAL 11 PHE 12 ALA 13 VAL 14 GLU 15 SER 16 ILE 17 ARG 18 LYS 19 LYS 20 ARG 21 VAL 22 ARG 23 LYS 24 GLY 25 LYS 26 VAL 27 GLU 28 TYR 29 LEU 30 VAL 31 LYS 32 TRP 33 LYS 34 GLY 35 TRP 36 PRO 37 PRO 38 LYS 39 TYR 40 SER 41 THR 42 TRP 43 GLU 44 PRO 45 GLU 46 GLU 47 HIS 48 ILE 49 LEU 50 ASP 51 PRO 52 ARG 53 LEU 54 VAL 55 MET 56 ALA 57 TYR 58 GLU 59 GLU 60 LYS 61 GLU 62 GLU 63 ARG 64 ASP 65 ARG 66 ALA 67 SER 68 GLY 69 TYR 70 ARG 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 15674 cbx7 78.87 73 100.00 100.00 6.50e-31 BMRB 17072 Cbx7 78.87 56 100.00 100.00 2.09e-30 BMRB 17079 Cbx7 78.87 56 100.00 100.00 2.09e-30 PDB 2K1B "Solution Nmr Structure Of The Chromo Domain Of The Chromobox Protein Homolog 7" 78.87 73 100.00 100.00 6.50e-31 PDB 2KVM "Solution Structure Of The Cbx7 Chromodomain In Complex With A H3k27me2 Peptide" 100.00 74 100.00 100.00 9.07e-42 PDB 2L12 "Solution Nmr Structure Of The Chromobox Protein 7 With H3k9me3" 78.87 56 100.00 100.00 2.09e-30 PDB 2L1B "Solution Nmr Structure Of The Chromobox Protein Cbx7 With H3k27me3" 78.87 56 100.00 100.00 2.09e-30 PDB 4MN3 "Chromodomain Antagonists That Target The Polycomb-group Methyllysine Reader Protein Chromobox Homolog 7 (cbx7)" 78.87 56 100.00 100.00 2.09e-30 DBJ BAI46775 "chromobox homolog 7 [synthetic construct]" 100.00 251 100.00 100.00 8.69e-41 GB AAH21398 "Chromobox homolog 7 [Mus musculus]" 100.00 158 100.00 100.00 1.01e-41 GB AAH51773 "Chromobox homolog 7 [Homo sapiens]" 100.00 251 100.00 100.00 1.02e-40 GB AAH62392 "Chromobox homolog 7 [Rattus norvegicus]" 100.00 158 98.59 100.00 3.39e-41 GB AAR26721 "chromobox 7 [Mus musculus]" 100.00 158 100.00 100.00 1.01e-41 GB AAX94038 "chromobox-like protein 7 [Bos taurus]" 80.28 135 100.00 100.00 4.29e-31 REF NP_001179547 "chromobox protein homolog 7 [Bos taurus]" 100.00 251 100.00 100.00 7.72e-41 REF NP_001247702 "chromobox protein homolog 7 [Macaca mulatta]" 100.00 251 100.00 100.00 8.69e-41 REF NP_659060 "chromobox protein homolog 7 [Mus musculus]" 100.00 158 100.00 100.00 1.01e-41 REF NP_783640 "chromobox protein homolog 7 [Homo sapiens]" 100.00 251 100.00 100.00 8.69e-41 REF NP_954548 "chromobox protein homolog 7 [Rattus norvegicus]" 100.00 158 98.59 100.00 3.39e-41 SP O95931 "RecName: Full=Chromobox protein homolog 7" 100.00 251 100.00 100.00 8.69e-41 SP P60889 "RecName: Full=Chromobox protein homolog 7" 100.00 158 98.59 100.00 3.39e-41 SP Q8VDS3 "RecName: Full=Chromobox protein homolog 7" 100.00 158 100.00 100.00 1.01e-41 TPG DAA29144 "TPA: chromobox homolog 7 [Bos taurus]" 100.00 251 100.00 100.00 7.72e-41 stop_ save_ save_H3K27me2_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H3K27me2_peptide _Molecular_mass 1726.093 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence APRKQLATKAARXSAP loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 215 ALA 2 216 PRO 3 217 ARG 4 218 LYS 5 219 GLN 6 220 LEU 7 221 ALA 8 222 THR 9 223 LYS 10 224 ALA 11 225 ALA 12 226 ARG 13 227 MLY 14 228 SER 15 229 ALA 16 230 PRO 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 UNP P68431 'Histone H3.1' . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_MLY _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-DIMETHYL-LYSINE _BMRB_code . _PDB_code MLY _Standard_residue_derivative . _Molecular_mass 174.241 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:10:45 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 . 0 . ? CH1 CH1 C . 0 . ? CH2 CH2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH13 HH13 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HH23 HH23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CH1 ? ? SING NZ CH2 ? ? SING CH1 HH11 ? ? SING CH1 HH12 ? ? SING CH1 HH13 ? ? SING CH2 HH21 ? ? SING CH2 HH22 ? ? SING CH2 HH23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CBX7_chromodomain . . . . . . 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 $CBX7_chromodomain 'recombinant technology' . . . BL21(DE3) pET28a $H3K27me2_peptide 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBX7_chromodomain 0.5 mM '[U-100% 15N]' $H3K27me2_peptide 0.75 mM 'natural abundance' 'sodium phosphate' 4.3 mM 'natural abundance' 'potassium phosphate' 1.4 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBX7_chromodomain 0.5 mM '[U-100% 13C; U-100% 15N]' $H3K27me2_peptide 0.75 mM 'natural abundance' 'sodium phosphate' 4.3 mM 'natural abundance' 'potassium phosphate' 1.4 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $H3K27me2_peptide 0.5 mM 'natural abundance' 'sodium phosphate' 4.3 mM 'natural abundance' 'potassium phosphate' 1.4 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' 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_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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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 7.4 . pH pressure 1 . atm 'ionic strength' 140 . 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 na indirect . . . 0.251449530 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CBX7_chromodomain _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 1 1 MET H H 8.216 0.04 1 2 1 1 MET HA H 4.284 0.04 1 3 1 1 MET HB2 H 1.856 0.04 2 4 1 1 MET HB3 H 1.856 0.04 2 5 1 1 MET CA C 55.817 0.40 1 6 1 1 MET CB C 33.379 0.40 1 7 1 1 MET N N 121.434 0.40 1 8 2 2 GLU H H 8.357 0.04 1 9 2 2 GLU HA H 4.128 0.04 1 10 2 2 GLU HB2 H 1.845 0.04 2 11 2 2 GLU HB3 H 1.845 0.04 2 12 2 2 GLU HG2 H 2.135 0.04 2 13 2 2 GLU HG3 H 2.135 0.04 2 14 2 2 GLU CA C 56.191 0.40 1 15 2 2 GLU CB C 29.681 0.40 1 16 2 2 GLU CG C 34.213 0.40 1 17 2 2 GLU N N 122.191 0.40 1 18 3 3 LEU H H 8.282 0.04 1 19 3 3 LEU HA H 4.286 0.04 1 20 3 3 LEU HB2 H 1.49 0.04 2 21 3 3 LEU HB3 H 1.49 0.04 2 22 3 3 LEU HD1 H 0.004 0.04 2 23 3 3 LEU HD2 H 0.004 0.04 2 24 3 3 LEU CD1 C 21.927 0.40 2 25 3 3 LEU CD2 C 19.564 0.40 2 26 3 3 LEU N N 123.555 0.40 1 27 4 4 SER H H 8.203 0.04 1 28 4 4 SER HA H 4.312 0.04 1 29 4 4 SER HB2 H 3.85 0.04 2 30 4 4 SER HB3 H 3.85 0.04 2 31 4 4 SER CB C 64.328 0.40 1 32 4 4 SER N N 116.09 0.40 1 33 5 5 ALA H H 8.272 0.04 1 34 5 5 ALA HA H 4.253 0.04 1 35 5 5 ALA HB H 1.305 0.04 1 36 5 5 ALA CA C 52.643 0.40 1 37 5 5 ALA CB C 19.646 0.40 1 38 5 5 ALA N N 125.443 0.40 1 39 6 6 ILE H H 7.898 0.04 1 40 6 6 ILE HA H 4.031 0.04 1 41 6 6 ILE HB H 1.782 0.04 1 42 6 6 ILE HD1 H 0.745 0.04 1 43 6 6 ILE HG12 H 1.389 0.04 2 44 6 6 ILE HG13 H 1.389 0.04 2 45 6 6 ILE HG2 H 0.745 0.04 1 46 6 6 ILE CA C 61.073 0.40 1 47 6 6 ILE CB C 38.383 0.40 1 48 6 6 ILE CD1 C 13.324 0.40 1 49 6 6 ILE CG1 C 27.69 0.40 1 50 6 6 ILE CG2 C 17.922 0.40 1 51 6 6 ILE N N 118.556 0.40 1 52 7 7 GLY H H 8.189 0.04 1 53 7 7 GLY HA2 H 3.853 0.04 2 54 7 7 GLY HA3 H 3.853 0.04 2 55 7 7 GLY CA C 45.662 0.40 1 56 7 7 GLY N N 110.775 0.40 1 57 8 8 GLU H H 8.103 0.04 1 58 8 8 GLU HA H 4.168 0.04 1 59 8 8 GLU HB2 H 1.818 0.04 2 60 8 8 GLU HB3 H 1.818 0.04 2 61 8 8 GLU HG2 H 2.173 0.04 2 62 8 8 GLU HG3 H 2.173 0.04 2 63 8 8 GLU CA C 56.464 0.40 1 64 8 8 GLU CB C 30.641 0.40 1 65 8 8 GLU N N 120.126 0.40 1 66 9 9 GLN H H 8.437 0.04 1 67 9 9 GLN HA H 4.22 0.04 1 68 9 9 GLN HB2 H 1.643 0.04 2 69 9 9 GLN HB3 H 1.643 0.04 2 70 9 9 GLN HE21 H 6.762 0.04 2 71 9 9 GLN HE22 H 6.762 0.04 2 72 9 9 GLN HG2 H 2.237 0.04 2 73 9 9 GLN HG3 H 2.237 0.04 2 74 9 9 GLN CA C 55.617 0.40 1 75 9 9 GLN CB C 32.645 0.40 1 76 9 9 GLN CG C 32.224 0.40 1 77 9 9 GLN N N 121.265 0.40 1 78 9 9 GLN NE2 N 112.160 0.40 1 79 10 10 VAL H H 7.969 0.04 1 80 10 10 VAL HA H 3.965 0.04 1 81 10 10 VAL HB H 1.862 0.04 1 82 10 10 VAL HG1 H 0.755 0.04 2 83 10 10 VAL HG2 H 0.755 0.04 2 84 10 10 VAL CA C 62.329 0.40 1 85 10 10 VAL CB C 32.804 0.40 1 86 10 10 VAL CG1 C 21.014 0.40 2 87 10 10 VAL CG2 C 20.524 0.40 2 88 10 10 VAL N N 121.711 0.40 1 89 11 11 PHE H H 7.63 0.04 1 90 11 11 PHE HA H 4.328 0.04 1 91 11 11 PHE HB2 H 3.029 0.04 2 92 11 11 PHE HB3 H 3.029 0.04 2 93 11 11 PHE HD1 H 6.683 0.04 3 94 11 11 PHE HD2 H 6.683 0.04 3 95 11 11 PHE HE1 H 6.761 0.04 3 96 11 11 PHE HE2 H 6.761 0.04 3 97 11 11 PHE HZ H 6.507 0.04 1 98 11 11 PHE CA C 59.198 0.40 1 99 11 11 PHE CB C 39.688 0.40 1 100 11 11 PHE CD1 C 132.833 0.40 3 101 11 11 PHE CE1 C 133.042 0.40 3 102 11 11 PHE CZ C 132.764 0.40 1 103 11 11 PHE N N 124.81 0.40 1 104 12 12 ALA H H 9.097 0.04 1 105 12 12 ALA HA H 4.8 0.04 1 106 12 12 ALA HB H 1.438 0.04 1 107 12 12 ALA CA C 51.706 0.40 1 108 12 12 ALA CB C 21.077 0.40 1 109 12 12 ALA N N 125.98 0.40 1 110 13 13 VAL H H 8.89 0.04 1 111 13 13 VAL HA H 3.4 0.04 1 112 13 13 VAL HB H 1.85 0.04 1 113 13 13 VAL HG1 H 0.685 0.04 2 114 13 13 VAL HG2 H 0.685 0.04 2 115 13 13 VAL CA C 64.414 0.40 1 116 13 13 VAL CB C 32.987 0.40 1 117 13 13 VAL CG1 C 23.238 0.40 2 118 13 13 VAL CG2 C 22.809 0.40 2 119 13 13 VAL N N 125.102 0.40 1 120 14 14 GLU H H 9.352 0.04 1 121 14 14 GLU HA H 4.85 0.04 1 122 14 14 GLU CA C 58.31 0.40 1 123 14 14 GLU CB C 31.91 0.40 1 124 14 14 GLU CG C 36.57 0.40 1 125 14 14 GLU N N 128.594 0.40 1 126 15 15 SER H H 7.67 0.04 1 127 15 15 SER HA H 4.266 0.04 1 128 15 15 SER HB2 H 3.776 0.04 2 129 15 15 SER HB3 H 3.776 0.04 2 130 15 15 SER CA C 57.5 0.40 1 131 15 15 SER CB C 64.88 0.40 1 132 15 15 SER N N 109.36 0.40 1 133 16 16 ILE H H 8.34 0.04 1 134 16 16 ILE HA H 4.08 0.04 1 135 16 16 ILE HB H 1.356 0.04 1 136 16 16 ILE HD1 H 0.048 0.04 1 137 16 16 ILE HG12 H 1.066 0.04 2 138 16 16 ILE HG13 H 1.066 0.04 2 139 16 16 ILE HG2 H 0.048 0.04 1 140 16 16 ILE CA C 60.59 0.40 1 141 16 16 ILE CB C 39.69 0.40 1 142 16 16 ILE CD1 C 13.56 0.40 1 143 16 16 ILE CG1 C 28.49 0.40 1 144 16 16 ILE CG2 C 18.53 0.40 1 145 16 16 ILE N N 119.955 0.40 1 146 17 17 ARG H H 9.055 0.04 1 147 17 17 ARG HA H 4.307 0.04 1 148 17 17 ARG HB2 H 1.869 0.04 2 149 17 17 ARG HB3 H 1.869 0.04 2 150 17 17 ARG HD2 H 2.982 0.04 2 151 17 17 ARG HD3 H 2.982 0.04 2 152 17 17 ARG HG2 H 1.468 0.04 2 153 17 17 ARG HG3 H 1.468 0.04 2 154 17 17 ARG CA C 56.68 0.40 1 155 17 17 ARG CB C 32.79 0.40 1 156 17 17 ARG CD C 43.3 0.40 1 157 17 17 ARG CG C 26.38 0.40 1 158 17 17 ARG N N 123.179 0.40 1 159 18 18 LYS H H 7.035 0.04 1 160 18 18 LYS HA H 4.668 0.04 1 161 18 18 LYS HB2 H 1.874 0.04 2 162 18 18 LYS HB3 H 1.874 0.04 2 163 18 18 LYS HD2 H 1.837 0.04 2 164 18 18 LYS HD3 H 1.837 0.04 2 165 18 18 LYS HE2 H 2.995 0.04 2 166 18 18 LYS HE3 H 2.995 0.04 2 167 18 18 LYS HG2 H 1.61 0.04 2 168 18 18 LYS HG3 H 1.61 0.04 2 169 18 18 LYS CA C 55.49 0.40 1 170 18 18 LYS CB C 38.303 0.40 1 171 18 18 LYS CD C 29.554 0.40 1 172 18 18 LYS CE C 42.27 0.40 1 173 18 18 LYS CG C 26.38 0.40 1 174 18 18 LYS N N 115.645 0.40 1 175 19 19 LYS H H 8.145 0.04 1 176 19 19 LYS HA H 5.342 0.04 1 177 19 19 LYS HB2 H 1.785 0.04 2 178 19 19 LYS HB3 H 1.785 0.04 2 179 19 19 LYS HD2 H 1.718 0.04 2 180 19 19 LYS HD3 H 1.718 0.04 2 181 19 19 LYS HE2 H 2.797 0.04 2 182 19 19 LYS HE3 H 2.797 0.04 2 183 19 19 LYS HG2 H 1.058 0.04 2 184 19 19 LYS HG3 H 1.058 0.04 2 185 19 19 LYS CA C 55.24 0.40 1 186 19 19 LYS CB C 38.12 0.40 1 187 19 19 LYS CD C 30.471 0.40 1 188 19 19 LYS CE C 42.56 0.40 1 189 19 19 LYS CG C 25.18 0.40 1 190 19 19 LYS N N 122.64 0.40 1 191 20 20 ARG H H 9.33 0.04 1 192 20 20 ARG HA H 4.702 0.04 1 193 20 20 ARG HB2 H 1.543 0.04 2 194 20 20 ARG HB3 H 1.543 0.04 2 195 20 20 ARG HD2 H 2.997 0.04 2 196 20 20 ARG HD3 H 2.997 0.04 2 197 20 20 ARG HE H 6.487 0.04 1 198 20 20 ARG HG2 H 1.071 0.04 2 199 20 20 ARG HG3 H 1.071 0.04 2 200 20 20 ARG CA C 54.55 0.40 1 201 20 20 ARG CB C 33.231 0.40 1 202 20 20 ARG CD C 42.661 0.40 1 203 20 20 ARG CG C 25.369 0.40 1 204 20 20 ARG N N 124.12 0.40 1 205 20 20 ARG NE N 118.499 0.40 1 206 21 21 VAL H H 8.195 0.04 1 207 21 21 VAL HA H 4.614 0.04 1 208 21 21 VAL HB H 1.69 0.04 1 209 21 21 VAL HG1 H 0.705 0.04 2 210 21 21 VAL HG2 H 0.705 0.04 2 211 21 21 VAL CA C 61.04 0.40 1 212 21 21 VAL CB C 33.09 0.40 1 213 21 21 VAL CG1 C 21.27 0.40 2 214 21 21 VAL CG2 C 21.27 0.40 2 215 21 21 VAL N N 119.325 0.40 1 216 22 22 ARG H H 8.974 0.04 1 217 22 22 ARG HA H 4.419 0.04 1 218 22 22 ARG HB2 H 1.454 0.04 2 219 22 22 ARG HB3 H 1.454 0.04 2 220 22 22 ARG HD2 H 3.013 0.04 2 221 22 22 ARG HD3 H 3.013 0.04 2 222 22 22 ARG HG2 H 1.286 0.04 2 223 22 22 ARG HG3 H 1.286 0.04 2 224 22 22 ARG CA C 54.99 0.40 1 225 22 22 ARG CB C 33.6 0.40 1 226 22 22 ARG CD C 43.42 0.40 1 227 22 22 ARG CG C 27.74 0.40 1 228 22 22 ARG N N 128.805 0.40 1 229 23 23 LYS HA H 3.731 0.04 1 230 23 23 LYS HB2 H 1.852 0.04 2 231 23 23 LYS HB3 H 1.852 0.04 2 232 23 23 LYS HD2 H 1.56 0.04 2 233 23 23 LYS HD3 H 1.56 0.04 2 234 23 23 LYS HE2 H 2.862 0.04 2 235 23 23 LYS HE3 H 2.862 0.04 2 236 23 23 LYS HG2 H 1.259 0.04 2 237 23 23 LYS HG3 H 1.259 0.04 2 238 23 23 LYS CA C 57.101 0.40 1 239 23 23 LYS CB C 30.34 0.40 1 240 23 23 LYS CD C 29.36 0.40 1 241 23 23 LYS CE C 42.31 0.40 1 242 23 23 LYS CG C 25.63 0.40 1 243 24 24 GLY H H 8.269 0.04 1 244 24 24 GLY HA2 H 3.983 0.04 2 245 24 24 GLY HA3 H 3.983 0.04 2 246 24 24 GLY CA C 45.49 0.40 1 247 24 24 GLY N N 102.697 0.40 1 248 25 25 LYS H H 7.71 0.04 1 249 25 25 LYS HA H 4.534 0.04 1 250 25 25 LYS HB2 H 1.923 0.04 2 251 25 25 LYS HB3 H 1.923 0.04 2 252 25 25 LYS HD2 H 1.644 0.04 2 253 25 25 LYS HD3 H 1.644 0.04 2 254 25 25 LYS HE2 H 2.952 0.04 2 255 25 25 LYS HE3 H 2.952 0.04 2 256 25 25 LYS HG2 H 1.368 0.04 2 257 25 25 LYS HG3 H 1.368 0.04 2 258 25 25 LYS CA C 54.42 0.40 1 259 25 25 LYS CB C 33.91 0.40 1 260 25 25 LYS CD C 28.62 0.40 1 261 25 25 LYS CE C 42.31 0.40 1 262 25 25 LYS CG C 24.39 0.40 1 263 25 25 LYS N N 121.695 0.40 1 264 26 26 VAL H H 8.605 0.04 1 265 26 26 VAL HA H 4.143 0.04 1 266 26 26 VAL HB H 1.701 0.04 1 267 26 26 VAL HG1 H 0.846 0.04 2 268 26 26 VAL HG2 H 0.846 0.04 2 269 26 26 VAL CA C 63.2 0.40 1 270 26 26 VAL CB C 32.35 0.40 1 271 26 26 VAL CG1 C 22.4 0.40 2 272 26 26 VAL CG2 C 22.52 0.40 2 273 26 26 VAL N N 124.335 0.40 1 274 27 27 GLU H H 8.885 0.04 1 275 27 27 GLU HA H 4.886 0.04 1 276 27 27 GLU HB2 H 1.758 0.04 2 277 27 27 GLU HB3 H 1.758 0.04 2 278 27 27 GLU HG2 H 2.013 0.04 2 279 27 27 GLU HG3 H 2.013 0.04 2 280 27 27 GLU CA C 53.98 0.40 1 281 27 27 GLU CB C 35.59 0.40 1 282 27 27 GLU CG C 36.58 0.40 1 283 27 27 GLU N N 126.24 0.40 1 284 28 28 TYR H H 9.305 0.04 1 285 28 28 TYR HA H 5.33 0.04 1 286 28 28 TYR HB2 H 2.687 0.04 2 287 28 28 TYR HB3 H 2.687 0.04 2 288 28 28 TYR HD1 H 6.669 0.04 3 289 28 28 TYR HD2 H 6.669 0.04 3 290 28 28 TYR HE1 H 6.502 0.04 3 291 28 28 TYR HE2 H 6.502 0.04 3 292 28 28 TYR CA C 56.21 0.40 1 293 28 28 TYR CB C 42.508 0.40 1 294 28 28 TYR CD1 C 132.805 0.40 3 295 28 28 TYR CD2 C 132.827 0.40 3 296 28 28 TYR CE1 C 117.024 0.40 3 297 28 28 TYR N N 117.704 0.40 1 298 29 29 LEU H H 8.029 0.04 1 299 29 29 LEU HA H 3.64 0.04 1 300 29 29 LEU HB2 H 0.79 0.04 2 301 29 29 LEU HB3 H 0.79 0.04 2 302 29 29 LEU HD1 H 0.27 0.04 2 303 29 29 LEU HD2 H 0.27 0.04 2 304 29 29 LEU HG H 0.5 0.04 1 305 29 29 LEU CA C 53.62 0.40 1 306 29 29 LEU CB C 40.55 0.40 1 307 29 29 LEU CD1 C 25.75 0.40 2 308 29 29 LEU CD2 C 20.52 0.40 2 309 29 29 LEU CG C 27.0 0.40 1 310 29 29 LEU N N 127.352 0.40 1 311 30 30 VAL H H 8.664 0.04 1 312 30 30 VAL HA H 4.04 0.04 1 313 30 30 VAL HB H 1.391 0.04 1 314 30 30 VAL HG1 H 0.186 0.04 2 315 30 30 VAL HG2 H 0.186 0.04 2 316 30 30 VAL CA C 60.585 0.40 1 317 30 30 VAL CB C 33.83 0.40 1 318 30 30 VAL CG1 C 20.902 0.40 2 319 30 30 VAL CG2 C 21.729 0.40 2 320 30 30 VAL N N 126.253 0.40 1 321 31 31 LYS H H 8.08 0.04 1 322 31 31 LYS HA H 4.476 0.04 1 323 31 31 LYS CA C 56.81 0.40 1 324 31 31 LYS CB C 30.977 0.40 1 325 31 31 LYS N N 124.633 0.40 1 326 32 32 TRP H H 8.629 0.04 1 327 32 32 TRP HA H 4.775 0.04 1 328 32 32 TRP HB2 H 3.287 0.04 2 329 32 32 TRP HB3 H 3.287 0.04 2 330 32 32 TRP HD1 H 7.224 0.04 1 331 32 32 TRP HE1 H 10.402 0.04 1 332 32 32 TRP HE3 H 7.335 0.04 1 333 32 32 TRP HH2 H 6.872 0.04 1 334 32 32 TRP HZ2 H 7.452 0.04 1 335 32 32 TRP HZ3 H 7.018 0.04 1 336 32 32 TRP CA C 56.355 0.40 1 337 32 32 TRP CB C 31.218 0.40 1 338 32 32 TRP CD1 C 127.741 0.40 1 339 32 32 TRP CE3 C 120.502 0.40 1 340 32 32 TRP CH2 C 124.2 0.40 1 341 32 32 TRP CZ2 C 114.629 0.40 1 342 32 32 TRP N N 130.882 0.40 1 343 32 32 TRP NE1 N 130.689 0.40 1 344 33 33 LYS H H 9.453 0.04 1 345 33 33 LYS HA H 4.16 0.04 1 346 33 33 LYS HB2 H 1.794 0.04 2 347 33 33 LYS HB3 H 1.794 0.04 2 348 33 33 LYS HD2 H 1.441 0.04 2 349 33 33 LYS HD3 H 1.441 0.04 2 350 33 33 LYS HE2 H 2.7 0.04 2 351 33 33 LYS HE3 H 2.7 0.04 2 352 33 33 LYS HG2 H 0.961 0.04 2 353 33 33 LYS HG3 H 0.961 0.04 2 354 33 33 LYS CA C 58.787 0.40 1 355 33 33 LYS CB C 31.724 0.40 1 356 33 33 LYS CD C 29.691 0.40 1 357 33 33 LYS CE C 42.2 0.40 1 358 33 33 LYS CG C 24.544 0.40 1 359 33 33 LYS N N 125.628 0.40 1 360 34 34 GLY HA2 H 3.951 0.04 2 361 34 34 GLY HA3 H 3.951 0.04 2 362 34 34 GLY CA C 45.404 0.40 1 363 35 35 TRP H H 7.65 0.04 1 364 35 35 TRP HA H 4.887 0.04 1 365 35 35 TRP HB2 H 3.083 0.04 2 366 35 35 TRP HB3 H 3.083 0.04 2 367 35 35 TRP HD1 H 6.926 0.04 1 368 35 35 TRP HE1 H 10.209 0.04 1 369 35 35 TRP HE3 H 6.66 0.04 1 370 35 35 TRP HH2 H 6.888 0.04 1 371 35 35 TRP HZ2 H 7.056 0.04 1 372 35 35 TRP HZ3 H 6.574 0.04 1 373 35 35 TRP CA C 54.4 0.40 1 374 35 35 TRP CB C 31.49 0.40 1 375 35 35 TRP CD1 C 126.917 0.40 1 376 35 35 TRP CE3 C 119.808 0.40 1 377 35 35 TRP CH2 C 124.151 0.40 1 378 35 35 TRP CZ2 C 114.385 0.40 1 379 35 35 TRP CZ3 C 121.618 0.40 1 380 35 35 TRP N N 119.989 0.40 1 381 35 35 TRP NE1 N 129.817 0.40 1 382 36 36 PRO HA H 4.845 0.04 1 383 36 36 PRO HB2 H 2.618 0.04 2 384 36 36 PRO HB3 H 2.618 0.04 2 385 36 36 PRO HD2 H 3.94 0.04 2 386 36 36 PRO HD3 H 3.94 0.04 2 387 36 36 PRO HG2 H 2.194 0.04 2 388 36 36 PRO HG3 H 2.194 0.04 2 389 36 36 PRO CA C 62.586 0.40 1 390 36 36 PRO CB C 31.724 0.40 1 391 36 36 PRO CD C 51.626 0.40 1 392 36 36 PRO CG C 27.991 0.40 1 393 37 37 PRO HG2 H 2.165 0.04 2 394 37 37 PRO HG3 H 2.165 0.04 2 395 37 37 PRO CA C 64.08 0.40 1 396 37 37 PRO CB C 32.594 0.40 1 397 38 38 LYS HA H 4.171 0.04 1 398 38 38 LYS HB2 H 2.24 0.04 2 399 38 38 LYS HB3 H 2.24 0.04 2 400 38 38 LYS HD2 H 1.724 0.04 2 401 38 38 LYS HD3 H 1.724 0.04 2 402 38 38 LYS HE2 H 2.959 0.04 2 403 38 38 LYS HE3 H 2.959 0.04 2 404 38 38 LYS HG2 H 1.267 0.04 2 405 38 38 LYS HG3 H 1.267 0.04 2 406 38 38 LYS CA C 58.480 0.40 1 407 38 38 LYS CB C 32.117 0.40 1 408 38 38 LYS CD C 28.979 0.40 1 409 38 38 LYS CE C 43.164 0.40 1 410 38 38 LYS CG C 25.991 0.40 1 411 39 39 TYR HA H 4.501 0.04 1 412 39 39 TYR HB2 H 3.299 0.04 2 413 39 39 TYR HB3 H 3.299 0.04 2 414 39 39 TYR HD1 H 7.138 0.04 3 415 39 39 TYR HD2 H 7.138 0.04 3 416 39 39 TYR HE1 H 6.84 0.04 3 417 39 39 TYR HE2 H 6.84 0.04 3 418 39 39 TYR CA C 58.574 0.40 1 419 39 39 TYR CB C 38.32 0.40 1 420 39 39 TYR CD1 C 133.138 0.40 3 421 39 39 TYR CE1 C 118.204 0.40 3 422 40 40 SER H H 7.77 0.04 1 423 40 40 SER HA H 4.848 0.04 1 424 40 40 SER HB2 H 3.548 0.04 2 425 40 40 SER HB3 H 3.548 0.04 2 426 40 40 SER HG H 4.488 0.04 1 427 40 40 SER CA C 61.28 0.40 1 428 40 40 SER CB C 64.319 0.40 1 429 40 40 SER N N 116.72 0.40 1 430 41 41 THR H H 7.826 0.04 1 431 41 41 THR HA H 4.64 0.04 1 432 41 41 THR HB H 4.322 0.04 1 433 41 41 THR HG1 H 4.83 0.04 1 434 41 41 THR HG2 H 1.247 0.04 1 435 41 41 THR CA C 59.61 0.40 1 436 41 41 THR CB C 71.865 0.40 1 437 41 41 THR CG2 C 23.855 0.40 1 438 41 41 THR N N 113.694 0.40 1 439 42 42 TRP H H 8.57 0.04 1 440 42 42 TRP HA H 4.84 0.04 1 441 42 42 TRP HB2 H 2.873 0.04 2 442 42 42 TRP HB3 H 2.873 0.04 2 443 42 42 TRP HD1 H 7.109 0.04 1 444 42 42 TRP HE1 H 9.99 0.04 1 445 42 42 TRP HE3 H 6.834 0.04 1 446 42 42 TRP HH2 H 6.645 0.04 1 447 42 42 TRP HZ2 H 7.311 0.04 1 448 42 42 TRP HZ3 H 6.574 0.04 1 449 42 42 TRP CA C 56.71 0.40 1 450 42 42 TRP CB C 29.61 0.40 1 451 42 42 TRP CD1 C 127.615 0.40 1 452 42 42 TRP CE3 C 120.196 0.40 1 453 42 42 TRP CH2 C 122.91 0.40 1 454 42 42 TRP CZ2 C 114.576 0.40 1 455 42 42 TRP CZ3 C 121.828 0.40 1 456 42 42 TRP N N 122.6 0.40 1 457 42 42 TRP NE1 N 129.62 0.40 1 458 43 43 GLU H H 9.73 0.04 1 459 43 43 GLU HA H 5.161 0.04 1 460 43 43 GLU HB2 H 1.629 0.04 2 461 43 43 GLU HB3 H 1.629 0.04 2 462 43 43 GLU HG2 H 2.385 0.04 2 463 43 43 GLU HG3 H 2.385 0.04 2 464 43 43 GLU CA C 52.09 0.40 1 465 43 43 GLU CB C 32.206 0.40 1 466 43 43 GLU CG C 35.449 0.40 1 467 43 43 GLU N N 124.841 0.40 1 468 44 44 PRO HA H 4.679 0.04 1 469 44 44 PRO HB2 H 2.29 0.04 2 470 44 44 PRO HB3 H 2.29 0.04 2 471 44 44 PRO HD2 H 3.717 0.04 2 472 44 44 PRO HD3 H 3.717 0.04 2 473 44 44 PRO HG2 H 1.697 0.04 2 474 44 44 PRO HG3 H 1.697 0.04 2 475 44 44 PRO CA C 62.55 0.40 1 476 44 44 PRO CB C 32.65 0.40 1 477 44 44 PRO CD C 51.137 0.40 1 478 44 44 PRO CG C 26.738 0.40 1 479 45 45 GLU H H 8.256 0.04 1 480 45 45 GLU HA H 3.982 0.04 1 481 45 45 GLU HB2 H 2.207 0.04 2 482 45 45 GLU HB3 H 2.207 0.04 2 483 45 45 GLU HG2 H 2.348 0.04 2 484 45 45 GLU HG3 H 2.348 0.04 2 485 45 45 GLU CA C 60.097 0.40 1 486 45 45 GLU CB C 30.279 0.40 1 487 45 45 GLU CG C 35.946 0.40 1 488 45 45 GLU N N 120.26 0.40 1 489 46 46 GLU H H 9.72 0.04 1 490 46 46 GLU HA H 4.219 0.04 1 491 46 46 GLU HB2 H 2.047 0.04 2 492 46 46 GLU HB3 H 2.047 0.04 2 493 46 46 GLU HG2 H 2.296 0.04 2 494 46 46 GLU HG3 H 2.296 0.04 2 495 46 46 GLU CA C 58.96 0.40 1 496 46 46 GLU CB C 28.67 0.40 1 497 46 46 GLU CG C 36.515 0.40 1 498 46 46 GLU N N 118.234 0.40 1 499 47 47 HIS H H 8.201 0.04 1 500 47 47 HIS HA H 4.779 0.04 1 501 47 47 HIS HB2 H 3.428 0.04 2 502 47 47 HIS HB3 H 3.428 0.04 2 503 47 47 HIS HD2 H 6.679 0.04 1 504 47 47 HIS HE1 H 7.73 0.04 1 505 47 47 HIS CA C 55.135 0.40 1 506 47 47 HIS CB C 30.261 0.40 1 507 47 47 HIS CE1 C 138.235 0.40 1 508 47 47 HIS N N 117.099 0.40 1 509 48 48 ILE H H 7.751 0.04 1 510 48 48 ILE HA H 4.012 0.04 1 511 48 48 ILE HB H 2.189 0.04 1 512 48 48 ILE HD1 H 0.48 0.04 1 513 48 48 ILE HG12 H 1.388 0.04 2 514 48 48 ILE HG13 H 1.388 0.04 2 515 48 48 ILE HG2 H 0.48 0.04 1 516 48 48 ILE CA C 60.19 0.40 1 517 48 48 ILE CB C 35.46 0.40 1 518 48 48 ILE CD1 C 11.32 0.40 1 519 48 48 ILE CG1 C 27.635 0.40 1 520 48 48 ILE CG2 C 18.875 0.40 1 521 48 48 ILE N N 121.502 0.40 1 522 49 49 LEU H H 8.375 0.04 1 523 49 49 LEU HA H 4.219 0.04 1 524 49 49 LEU HB2 H 1.676 0.04 2 525 49 49 LEU HB3 H 1.676 0.04 2 526 49 49 LEU HD1 H 0.866 0.04 2 527 49 49 LEU HD2 H 0.866 0.04 2 528 49 49 LEU HG H 1.641 0.04 1 529 49 49 LEU CA C 56.11 0.40 1 530 49 49 LEU CB C 42.155 0.40 1 531 49 49 LEU CD1 C 25.75 0.40 2 532 49 49 LEU CD2 C 22.89 0.40 2 533 49 49 LEU CG C 27.49 0.40 1 534 49 49 LEU N N 125.859 0.40 1 535 50 50 ASP H H 7.286 0.04 1 536 50 50 ASP HA H 5.086 0.04 1 537 50 50 ASP HB2 H 2.824 0.04 2 538 50 50 ASP HB3 H 2.824 0.04 2 539 50 50 ASP CA C 50.531 0.40 1 540 50 50 ASP CB C 42.186 0.40 1 541 50 50 ASP N N 117.512 0.40 1 542 51 51 PRO HA H 4.251 0.04 1 543 51 51 PRO HB2 H 2.33 0.04 2 544 51 51 PRO HB3 H 2.33 0.04 2 545 51 51 PRO HD2 H 3.97 0.04 2 546 51 51 PRO HD3 H 3.97 0.04 2 547 51 51 PRO HG2 H 1.981 0.04 2 548 51 51 PRO HG3 H 1.981 0.04 2 549 51 51 PRO CA C 64.59 0.40 1 550 51 51 PRO CB C 32.73 0.40 1 551 51 51 PRO CD C 51.604 0.40 1 552 51 51 PRO CG C 27.354 0.40 1 553 52 52 ARG H H 8.323 0.04 1 554 52 52 ARG HA H 4.025 0.04 1 555 52 52 ARG HB2 H 1.845 0.04 2 556 52 52 ARG HB3 H 1.845 0.04 2 557 52 52 ARG HD2 H 3.16 0.04 2 558 52 52 ARG HD3 H 3.16 0.04 2 559 52 52 ARG HG2 H 1.687 0.04 2 560 52 52 ARG HG3 H 1.687 0.04 2 561 52 52 ARG CA C 59.1 0.40 1 562 52 52 ARG CB C 30.73 0.40 1 563 52 52 ARG CD C 43.92 0.40 1 564 52 52 ARG CG C 27.935 0.40 1 565 52 52 ARG N N 118.26 0.40 1 566 53 53 LEU H H 7.71 0.04 1 567 53 53 LEU HA H 3.965 0.04 1 568 53 53 LEU HB2 H 1.706 0.04 2 569 53 53 LEU HB3 H 1.706 0.04 2 570 53 53 LEU HD1 H 0.799 0.04 2 571 53 53 LEU HD2 H 0.799 0.04 2 572 53 53 LEU HG H 1.583 0.04 1 573 53 53 LEU CA C 57.71 0.40 1 574 53 53 LEU CB C 42.83 0.40 1 575 53 53 LEU CD1 C 26.65 0.40 2 576 53 53 LEU CD2 C 23.51 0.40 2 577 53 53 LEU CG C 27.49 0.40 1 578 53 53 LEU N N 118.55 0.40 1 579 54 54 VAL H H 6.89 0.04 1 580 54 54 VAL HA H 3.282 0.04 1 581 54 54 VAL HB H 2.04 0.04 1 582 54 54 VAL HG1 H 0.876 0.04 2 583 54 54 VAL HG2 H 0.876 0.04 2 584 54 54 VAL CA C 66.39 0.40 1 585 54 54 VAL CB C 32.335 0.40 1 586 54 54 VAL CG1 C 21.86 0.40 2 587 54 54 VAL CG2 C 22.51 0.40 2 588 54 54 VAL N N 120.092 0.40 1 589 55 55 MET H H 7.765 0.04 1 590 55 55 MET HA H 4.057 0.04 1 591 55 55 MET HB2 H 2.045 0.04 2 592 55 55 MET HB3 H 2.045 0.04 2 593 55 55 MET HE H 1.96 0.04 1 594 55 55 MET HG2 H 2.536 0.04 2 595 55 55 MET HG3 H 2.536 0.04 2 596 55 55 MET CA C 59.015 0.40 1 597 55 55 MET CB C 33.129 0.40 1 598 55 55 MET CE C 17.31 0.40 1 599 55 55 MET CG C 32.363 0.40 1 600 55 55 MET N N 118.917 0.40 1 601 56 56 ALA H H 7.93 0.04 1 602 56 56 ALA HA H 4.105 0.04 1 603 56 56 ALA HB H 1.415 0.04 1 604 56 56 ALA CA C 54.974 0.40 1 605 56 56 ALA CB C 18.5 0.40 1 606 56 56 ALA N N 119.79 0.40 1 607 57 57 TYR H H 7.284 0.04 1 608 57 57 TYR HA H 4.204 0.04 1 609 57 57 TYR HB2 H 3.041 0.04 2 610 57 57 TYR HB3 H 3.041 0.04 2 611 57 57 TYR HD1 H 6.966 0.04 3 612 57 57 TYR HD2 H 6.966 0.04 3 613 57 57 TYR HE1 H 6.646 0.04 3 614 57 57 TYR HE2 H 6.646 0.04 3 615 57 57 TYR CA C 61.54 0.40 1 616 57 57 TYR CB C 38.625 0.40 1 617 57 57 TYR CD1 C 133.205 0.40 3 618 57 57 TYR CD2 C 133.205 0.40 3 619 57 57 TYR CE1 C 118.25 0.40 3 620 57 57 TYR CE2 C 118.25 0.40 3 621 57 57 TYR N N 120.36 0.40 1 622 58 58 GLU H H 8.457 0.04 1 623 58 58 GLU HA H 3.69 0.04 1 624 58 58 GLU HB2 H 1.994 0.04 2 625 58 58 GLU HB3 H 1.994 0.04 2 626 58 58 GLU HG2 H 2.548 0.04 2 627 58 58 GLU HG3 H 2.548 0.04 2 628 58 58 GLU CA C 59.209 0.40 1 629 58 58 GLU CB C 29.48 0.40 1 630 58 58 GLU CG C 36.83 0.40 1 631 58 58 GLU N N 119.61 0.40 1 632 59 59 GLU H H 8.251 0.04 1 633 59 59 GLU HA H 3.967 0.04 1 634 59 59 GLU HB2 H 1.972 0.04 2 635 59 59 GLU HB3 H 1.972 0.04 2 636 59 59 GLU HG2 H 2.353 0.04 2 637 59 59 GLU HG3 H 2.353 0.04 2 638 59 59 GLU CA C 59.213 0.40 1 639 59 59 GLU CB C 29.815 0.40 1 640 59 59 GLU CG C 36.84 0.40 1 641 59 59 GLU N N 119.65 0.40 1 642 60 60 LYS H H 7.53 0.04 1 643 60 60 LYS HA H 3.89 0.04 1 644 60 60 LYS HB2 H 1.91 0.04 2 645 60 60 LYS HB3 H 1.91 0.04 2 646 60 60 LYS HD2 H 1.616 0.04 2 647 60 60 LYS HD3 H 1.616 0.04 2 648 60 60 LYS HE2 H 2.941 0.04 2 649 60 60 LYS HE3 H 2.941 0.04 2 650 60 60 LYS HG2 H 1.392 0.04 2 651 60 60 LYS HG3 H 1.392 0.04 2 652 60 60 LYS CA C 59.49 0.40 1 653 60 60 LYS CB C 32.35 0.40 1 654 60 60 LYS CD C 29.36 0.40 1 655 60 60 LYS CE C 42.393 0.40 1 656 60 60 LYS CG C 24.96 0.40 1 657 60 60 LYS N N 121.27 0.40 1 658 61 61 GLU H H 8.03 0.04 1 659 61 61 GLU HA H 3.869 0.04 1 660 61 61 GLU HB2 H 1.728 0.04 2 661 61 61 GLU HB3 H 1.728 0.04 2 662 61 61 GLU HG2 H 1.992 0.04 2 663 61 61 GLU HG3 H 1.992 0.04 2 664 61 61 GLU CA C 59.15 0.40 1 665 61 61 GLU CB C 29.98 0.40 1 666 61 61 GLU CG C 36.95 0.40 1 667 61 61 GLU N N 119.204 0.40 1 668 62 62 GLU H H 7.836 0.04 1 669 62 62 GLU HA H 4.015 0.04 1 670 62 62 GLU HB2 H 2.005 0.04 2 671 62 62 GLU HB3 H 2.005 0.04 2 672 62 62 GLU HG2 H 2.213 0.04 2 673 62 62 GLU HG3 H 2.213 0.04 2 674 62 62 GLU CA C 58.856 0.40 1 675 62 62 GLU CB C 29.62 0.40 1 676 62 62 GLU CG C 36.27 0.40 1 677 62 62 GLU N N 118.993 0.40 1 678 63 63 ARG H H 7.951 0.04 1 679 63 63 ARG HA H 4.021 0.04 1 680 63 63 ARG HB2 H 1.828 0.04 2 681 63 63 ARG HB3 H 1.828 0.04 2 682 63 63 ARG HD2 H 3.131 0.04 2 683 63 63 ARG HD3 H 3.131 0.04 2 684 63 63 ARG HG2 H 1.543 0.04 2 685 63 63 ARG HG3 H 1.543 0.04 2 686 63 63 ARG CA C 58.34 0.40 1 687 63 63 ARG CB C 30.29 0.40 1 688 63 63 ARG CD C 43.67 0.40 1 689 63 63 ARG CG C 28.24 0.40 1 690 63 63 ARG N N 120.75 0.40 1 691 64 64 ASP H H 8.46 0.04 1 692 64 64 ASP HA H 4.379 0.04 1 693 64 64 ASP HB2 H 2.657 0.04 2 694 64 64 ASP HB3 H 2.657 0.04 2 695 64 64 ASP CA C 56.49 0.40 1 696 64 64 ASP CB C 40.57 0.40 1 697 64 64 ASP N N 120.452 0.40 1 698 65 65 ARG H H 7.946 0.04 1 699 65 65 ARG HA H 4.031 0.04 1 700 65 65 ARG HB2 H 1.832 0.04 2 701 65 65 ARG HB3 H 1.832 0.04 2 702 65 65 ARG HD2 H 3.13 0.04 2 703 65 65 ARG HD3 H 3.13 0.04 2 704 65 65 ARG HG2 H 1.694 0.04 2 705 65 65 ARG HG3 H 1.694 0.04 2 706 65 65 ARG CA C 58.708 0.40 1 707 65 65 ARG CB C 30.686 0.40 1 708 65 65 ARG CD C 43.775 0.40 1 709 65 65 ARG CG C 27.84 0.40 1 710 65 65 ARG N N 120.79 0.40 1 711 66 66 ALA H H 8.04 0.04 1 712 66 66 ALA HA H 4.165 0.04 1 713 66 66 ALA HB H 1.417 0.04 1 714 66 66 ALA CA C 53.85 0.40 1 715 66 66 ALA CB C 18.85 0.40 1 716 66 66 ALA N N 122.52 0.40 1 717 67 67 SER H H 7.96 0.04 1 718 67 67 SER HA H 4.398 0.04 1 719 67 67 SER HB2 H 3.749 0.04 2 720 67 67 SER HB3 H 3.749 0.04 2 721 67 67 SER HG H 4.664 0.04 1 722 67 67 SER CA C 58.39 0.40 1 723 67 67 SER CB C 63.95 0.40 1 724 67 67 SER N N 113.35 0.40 1 725 68 68 GLY H H 8.013 0.04 1 726 68 68 GLY HA2 H 3.891 0.04 2 727 68 68 GLY HA3 H 3.891 0.04 2 728 68 68 GLY CA C 45.775 0.40 1 729 68 68 GLY N N 109.815 0.40 1 730 69 69 TYR H H 7.895 0.04 1 731 69 69 TYR HA H 4.439 0.04 1 732 69 69 TYR HB2 H 2.941 0.04 2 733 69 69 TYR HB3 H 2.941 0.04 2 734 69 69 TYR HD1 H 7.035 0.04 3 735 69 69 TYR HD2 H 7.035 0.04 3 736 69 69 TYR HE1 H 6.762 0.04 3 737 69 69 TYR HE2 H 6.762 0.04 3 738 69 69 TYR CA C 58.18 0.40 1 739 69 69 TYR CB C 38.62 0.40 1 740 69 69 TYR CD1 C 133.062 0.40 3 741 69 69 TYR CE1 C 118.09 0.40 3 742 69 69 TYR N N 119.803 0.40 1 743 70 70 ARG H H 8.012 0.04 1 744 70 70 ARG HA H 4.242 0.04 1 745 70 70 ARG HB2 H 1.746 0.04 2 746 70 70 ARG HB3 H 1.746 0.04 2 747 70 70 ARG HD2 H 3.105 0.04 2 748 70 70 ARG HD3 H 3.105 0.04 2 749 70 70 ARG HG2 H 1.495 0.04 2 750 70 70 ARG HG3 H 1.495 0.04 2 751 70 70 ARG CA C 55.92 0.40 1 752 70 70 ARG CB C 31.3 0.40 1 753 70 70 ARG CD C 43.63 0.40 1 754 70 70 ARG CG C 27.17 0.40 1 755 70 70 ARG N N 123.24 0.40 1 756 71 71 LYS H H 7.9 0.04 1 757 71 71 LYS HA H 4.022 0.04 1 758 71 71 LYS HB2 H 1.723 0.04 2 759 71 71 LYS HB3 H 1.723 0.04 2 760 71 71 LYS HE2 H 2.911 0.04 2 761 71 71 LYS HE3 H 2.911 0.04 2 762 71 71 LYS HG2 H 1.329 0.04 2 763 71 71 LYS HG3 H 1.329 0.04 2 764 71 71 LYS CA C 58.335 0.40 1 765 71 71 LYS CB C 33.96 0.40 1 766 71 71 LYS CE C 42.43 0.40 1 767 71 71 LYS CG C 25.35 0.40 1 768 71 71 LYS N N 128.27 0.40 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name H3K27me2_peptide _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 1 215 1 ALA HA H 4.324 0.04 1 2 215 1 ALA HB H 1.464 0.04 1 3 215 1 ALA CA C 52.341 0.40 1 4 215 1 ALA CB C 17.944 0.40 1 5 216 2 PRO HA H 4.443 0.04 1 6 216 2 PRO HB2 H 2.291 0.04 2 7 216 2 PRO HB3 H 2.291 0.04 2 8 216 2 PRO HD2 H 3.678 0.04 2 9 216 2 PRO HD3 H 3.678 0.04 2 10 216 2 PRO HG2 H 1.979 0.04 2 11 216 2 PRO HG3 H 1.979 0.04 2 12 216 2 PRO CA C 62.818 0.40 1 13 216 2 PRO CB C 32.065 0.40 1 14 216 2 PRO CD C 50.396 0.40 1 15 216 2 PRO CG C 27.424 0.40 1 16 217 3 ARG H H 8.416 0.04 1 17 217 3 ARG HA H 4.294 0.04 1 18 217 3 ARG HB2 H 1.804 0.04 2 19 217 3 ARG HB3 H 1.804 0.04 2 20 217 3 ARG HD2 H 3.089 0.04 2 21 217 3 ARG HD3 H 3.089 0.04 2 22 217 3 ARG HG2 H 1.388 0.04 2 23 217 3 ARG HG3 H 1.388 0.04 2 24 217 3 ARG CA C 54.907 0.40 1 25 217 3 ARG CB C 30.796 0.40 1 26 217 3 ARG CD C 43.159 0.40 1 27 217 3 ARG CG C 28.939 0.40 1 28 218 4 LYS H H 8.416 0.04 1 29 218 4 LYS HA H 4.225 0.04 1 30 218 4 LYS HB2 H 1.716 0.04 2 31 218 4 LYS HB3 H 1.716 0.04 2 32 218 4 LYS HD2 H 1.631 0.04 2 33 218 4 LYS HD3 H 1.631 0.04 2 34 218 4 LYS HE2 H 2.973 0.04 2 35 218 4 LYS HE3 H 2.973 0.04 2 36 218 4 LYS CA C 56.23 0.40 1 37 218 4 LYS CB C 33.0 0.40 1 38 218 4 LYS CD C 28.939 0.40 1 39 218 4 LYS CE C 41.759 0.40 1 40 219 5 GLN H H 8.454 0.04 1 41 219 5 GLN HA H 4.276 0.04 1 42 219 5 GLN HB2 H 2.015 0.04 2 43 219 5 GLN HB3 H 2.015 0.04 2 44 219 5 GLN HE21 H 6.851 0.04 2 45 219 5 GLN HE22 H 6.851 0.04 2 46 219 5 GLN HG2 H 2.303 0.04 2 47 219 5 GLN HG3 H 2.303 0.04 2 48 219 5 GLN CA C 55.464 0.40 1 49 219 5 GLN CB C 29.453 0.40 1 50 219 5 GLN CG C 33.617 0.40 1 51 220 6 LEU H H 8.342 0.04 1 52 220 6 LEU HA H 4.288 0.04 1 53 220 6 LEU HB2 H 1.589 0.04 2 54 220 6 LEU HB3 H 1.589 0.04 2 55 220 6 LEU HD1 H 0.822 0.04 2 56 220 6 LEU HD2 H 0.822 0.04 2 57 220 6 LEU HG H 1.547 0.04 1 58 220 6 LEU CA C 54.907 0.40 1 59 220 6 LEU CB C 42.368 0.40 1 60 220 6 LEU CD1 C 23.353 0.40 2 61 220 6 LEU CD2 C 24.794 0.40 2 62 220 6 LEU CG C 26.97 0.40 1 63 221 7 ALA H H 8.36 0.04 1 64 221 7 ALA HA H 4.342 0.04 1 65 221 7 ALA HB H 1.353 0.04 1 66 221 7 ALA CA C 52.142 0.40 1 67 221 7 ALA CB C 19.05 0.40 1 68 222 8 THR H H 8.073 0.04 1 69 222 8 THR HA H 4.24 0.04 1 70 222 8 THR HB H 4.145 0.04 1 71 222 8 THR HG2 H 1.157 0.04 1 72 222 8 THR CA C 61.663 0.40 1 73 222 8 THR CB C 69.684 0.40 1 74 222 8 THR CG2 C 21.492 0.40 1 75 223 9 LYS H H 8.313 0.04 1 76 223 9 LYS HA H 4.243 0.04 1 77 223 9 LYS HB2 H 1.786 0.04 2 78 223 9 LYS HB3 H 1.786 0.04 2 79 223 9 LYS HD2 H 1.636 0.04 2 80 223 9 LYS HD3 H 1.636 0.04 2 81 223 9 LYS HE2 H 2.945 0.04 2 82 223 9 LYS HE3 H 2.945 0.04 2 83 223 9 LYS HG2 H 1.389 0.04 2 84 223 9 LYS HG3 H 1.389 0.04 2 85 223 9 LYS CA C 56.197 0.40 1 86 223 9 LYS CB C 33.0 0.40 1 87 223 9 LYS CD C 28.939 0.40 1 88 223 9 LYS CE C 41.759 0.40 1 89 223 9 LYS CG C 24.673 0.40 1 90 224 10 ALA H H 8.343 0.04 1 91 224 10 ALA HA H 4.36 0.04 1 92 224 10 ALA HB H 1.427 0.04 1 93 224 10 ALA CA C 52.341 0.40 1 94 224 10 ALA CB C 19.557 0.40 1 95 225 11 ALA H H 8.043 0.04 1 96 225 11 ALA HA H 4.459 0.04 1 97 225 11 ALA HB H 1.239 0.04 1 98 225 11 ALA CA C 50.104 0.40 1 99 225 11 ALA CB C 19.839 0.40 1 100 226 12 ARG H H 8.516 0.04 1 101 226 12 ARG HA H 4.228 0.04 1 102 226 12 ARG HB2 H 1.773 0.04 2 103 226 12 ARG HB3 H 1.773 0.04 2 104 226 12 ARG HD2 H 3.163 0.04 2 105 226 12 ARG HD3 H 3.163 0.04 2 106 226 12 ARG HG2 H 1.631 0.04 2 107 226 12 ARG HG3 H 1.631 0.04 2 108 226 12 ARG CA C 56.23 0.40 1 109 226 12 ARG CB C 30.796 0.40 1 110 226 12 ARG CD C 43.159 0.40 1 111 226 12 ARG CG C 27.054 0.40 1 112 227 13 MLY HH11 H 2.813 0.04 1 113 227 13 MLY HH12 H 2.813 0.04 1 114 227 13 MLY HH13 H 2.813 0.04 1 115 227 13 MLY HE2 H 3.175 0.04 2 116 227 13 MLY HE3 H 3.175 0.04 2 117 227 13 MLY HD2 H 1.59 0.04 2 118 227 13 MLY HD3 H 1.59 0.04 2 119 227 13 MLY HB2 H 1.778 0.04 2 120 227 13 MLY HB3 H 1.778 0.04 2 121 227 13 MLY HG2 H 1.327 0.04 2 122 227 13 MLY HG3 H 1.327 0.04 2 123 227 13 MLY HZ H 7.148 0.04 1 124 227 13 MLY HA H 4.222 0.04 1 125 227 13 MLY CB C 33.0 0.40 1 126 227 13 MLY H H 8.243 0.04 1 127 227 13 MLY CA C 56.23 0.40 1 128 227 13 MLY CG C 24.673 0.40 1 129 227 13 MLY CE C 43.159 0.40 1 130 227 13 MLY CD C 28.939 0.40 1 131 227 13 MLY CH1 C 45.246 0.40 1 132 228 14 SER H H 8.258 0.04 1 133 228 14 SER HA H 4.376 0.04 1 134 228 14 SER HB2 H 3.774 0.04 2 135 228 14 SER HB3 H 3.774 0.04 2 136 228 14 SER CA C 58.074 0.40 1 137 228 14 SER CB C 63.73 0.40 1 138 229 15 ALA H H 8.192 0.04 1 139 229 15 ALA HA H 4.577 0.04 1 140 229 15 ALA HB H 1.323 0.04 1 141 229 15 ALA CA C 50.275 0.40 1 142 229 15 ALA CB C 18.186 0.40 1 143 230 16 PRO HA H 4.175 0.04 1 144 230 16 PRO HB2 H 2.17 0.04 2 145 230 16 PRO HB3 H 2.17 0.04 2 146 230 16 PRO HD2 H 3.683 0.04 2 147 230 16 PRO HD3 H 3.683 0.04 2 148 230 16 PRO HG2 H 1.927 0.04 2 149 230 16 PRO HG3 H 1.927 0.04 2 150 230 16 PRO CA C 64.715 0.40 1 151 230 16 PRO CB C 31.977 0.40 1 152 230 16 PRO CD C 50.12 0.40 1 153 230 16 PRO CG C 27.218 0.40 1 stop_ save_