data_18813 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of human PHF1 in complex with H3K36me3 ; _BMRB_accession_number 18813 _BMRB_flat_file_name bmr18813.str _Entry_type original _Submission_date 2012-10-30 _Accession_date 2012-10-30 _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 Song Jikui . . 2 Patel Dinshaw J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 360 "13C chemical shifts" 239 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2012-01-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'An H3K36 Methylation-Engaging Tudor Motif of Polycomb-like Proteins Mediates PRC2 Complex Targeting.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23273982 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai Ling . . 2 Rothbart Scott B. . 3 Lu Rui . . 4 Xu Bowen . . 5 Chen Wei-Yi . . 6 Tripathy Ashutosh . . 7 Rockowitz Shira . . 8 Zheng Deyou . . 9 Patel Dinshaw J. . 10 Allis 'C. David' . . 11 Strahl Brian D. . 12 Song Jikui . . 13 Wang 'Gang Greg' . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 49 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 571 _Page_last 582 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human PHF1 in complex with H3K36me3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human PHF1' $entity_1 H3K36me3 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8737.930 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; SRLSRSGASSLWDPASPAPT SGPRPRLWEGQDVLARWTDG LLYLGTIKKVDSAREVCLVQ FEDDSQFLVLWKDISPAAL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 SER 2 6 ARG 3 7 LEU 4 8 SER 5 9 ARG 6 10 SER 7 11 GLY 8 12 ALA 9 13 SER 10 14 SER 11 15 LEU 12 16 TRP 13 17 ASP 14 18 PRO 15 19 ALA 16 20 SER 17 21 PRO 18 22 ALA 19 23 PRO 20 24 THR 21 25 SER 22 26 GLY 23 27 PRO 24 28 ARG 25 29 PRO 26 30 ARG 27 31 LEU 28 32 TRP 29 33 GLU 30 34 GLY 31 35 GLN 32 36 ASP 33 37 VAL 34 38 LEU 35 39 ALA 36 40 ARG 37 41 TRP 38 42 THR 39 43 ASP 40 44 GLY 41 45 LEU 42 46 LEU 43 47 TYR 44 48 LEU 45 49 GLY 46 50 THR 47 51 ILE 48 52 LYS 49 53 LYS 50 54 VAL 51 55 ASP 52 56 SER 53 57 ALA 54 58 ARG 55 59 GLU 56 60 VAL 57 61 CYS 58 62 LEU 59 63 VAL 60 64 GLN 61 65 PHE 62 66 GLU 63 67 ASP 64 68 ASP 65 69 SER 66 70 GLN 67 71 PHE 68 72 LEU 69 73 VAL 70 74 LEU 71 75 TRP 72 76 LYS 73 77 ASP 74 78 ILE 75 79 SER 76 80 PRO 77 81 ALA 78 82 ALA 79 83 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2E5P "Solution Structure Of The Tudor Domain Of Phd Finger Protein 1 (Phf1 Protein)" 69.62 68 100.00 100.00 1.63e-30 PDB 2M0O "The Solution Structure Of Human Phf1 In Complex With H3k36me3" 100.00 79 100.00 100.00 2.35e-47 PDB 4HCZ "Phf1 Tudor In Complex With H3k36me3" 70.89 58 100.00 100.00 1.08e-30 DBJ BAA25074 "Tctex-3 [Mus musculus]" 98.73 580 97.44 97.44 7.11e-42 DBJ BAE00455 "unnamed protein product [Macaca fascicularis]" 98.73 393 98.72 98.72 1.26e-43 DBJ BAG58363 "unnamed protein product [Homo sapiens]" 98.73 419 100.00 100.00 2.81e-44 DBJ BAH14870 "unnamed protein product [Homo sapiens]" 98.73 419 100.00 100.00 2.81e-44 DBJ BAK62078 "PHD finger protein 1 [Pan troglodytes]" 98.73 567 100.00 100.00 1.37e-43 EMBL CAA16158 "cICK0721Q.4.1 (PHD finger protein 2 (variant 1)) [Homo sapiens]" 98.73 457 100.00 100.00 5.94e-44 EMBL CAA16159 "cICK0721Q.4.2 (PHD finger protein 2 (variant 2)) [Homo sapiens]" 98.73 567 100.00 100.00 1.47e-43 EMBL CAC38366 "PHD finger protein 1 [Homo sapiens]" 98.73 567 100.00 100.00 1.47e-43 EMBL CAC38367 "PHD finger protein 1 [Homo sapiens]" 98.73 457 100.00 100.00 5.94e-44 EMBL CAE83917 "PHD finger protein 1 [Rattus norvegicus]" 98.73 560 97.44 97.44 4.91e-42 GB AAC13273 "PHD finger protein 2 [Homo sapiens]" 98.73 567 100.00 100.00 1.47e-43 GB AAC52062 "PHF1 [Homo sapiens]" 98.73 457 100.00 100.00 5.94e-44 GB AAD00518 "polycomblike 1 [Mus musculus]" 98.73 559 97.44 97.44 6.65e-42 GB AAH08834 "PHD finger protein 1 [Homo sapiens]" 98.73 567 100.00 100.00 1.47e-43 GB AAH83843 "Phf1 protein [Rattus norvegicus]" 98.73 412 97.44 97.44 1.83e-42 REF NP_001092384 "PHD finger protein 1 [Bos taurus]" 98.73 567 97.44 97.44 2.92e-42 REF NP_001244355 "PHD finger protein 1 [Macaca mulatta]" 98.73 567 98.72 98.72 5.55e-43 REF NP_001267246 "PHD finger protein 1 [Pan troglodytes]" 98.73 567 100.00 100.00 1.37e-43 REF NP_001289326 "PHD finger protein 1 isoform 2 [Mus musculus]" 98.73 558 97.44 97.44 6.49e-42 REF NP_002627 "PHD finger protein 1 isoform a [Homo sapiens]" 98.73 457 100.00 100.00 5.94e-44 SP O43189 "RecName: Full=PHD finger protein 1; Short=Protein PHF1; Short=hPHF1; AltName: Full=Polycomb-like protein 1; Short=hPCl1" 98.73 567 100.00 100.00 1.56e-43 SP Q9Z1B8 "RecName: Full=PHD finger protein 1; Short=Protein PHF1; AltName: Full=Polycomb-like protein 1; Short=mPCl1; AltName: Full=T-com" 98.73 559 97.44 97.44 6.52e-42 TPG DAA16680 "TPA: PHD finger protein 1 [Bos taurus]" 98.73 567 97.44 97.44 3.04e-42 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1259.513 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ATGGVXKPHRY loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 331 ALA 2 332 THR 3 333 GLY 4 334 GLY 5 335 VAL 6 336 M3L 7 337 LYS 8 338 PRO 9 339 HIS 10 340 ARG 11 341 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-TRIMETHYLLYSINE _BMRB_code M3L _PDB_code M3L _Standard_residue_derivative . _Molecular_mass 189.275 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 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 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 . ? HXT HXT H . 0 . ? N N N . 0 . ? NZ NZ N . 1 . ? O O O . 0 . ? OXT OXT O . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity_1 'recombinant technology' . . . . PRSF-Duet $entity_2 '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 $entity_1 . mM 0.3 0.5 '[U-100% 13C; U-100% 15N]' $entity_2 . mM 0.6 1.0 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 DMX _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 50 . 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_ _Experiment_label '3D 1H-13C NOESY aromatic' '3D HNCACB' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '3D 1H-15N 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 'human PHF1' _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 10 6 SER HA H 4.519 0.05 1 2 10 6 SER HB2 H 3.854 0.05 2 3 11 7 GLY H H 8.207 0.05 1 4 11 7 GLY CA C 44.545 0.15 1 5 11 7 GLY N N 110.610 0.15 1 6 14 10 SER HA H 4.419 0.05 1 7 14 10 SER HB2 H 3.801 0.05 2 8 14 10 SER CA C 58.413 0.15 1 9 14 10 SER CB C 63.879 0.15 1 10 15 11 LEU H H 8.084 0.05 1 11 15 11 LEU HA H 4.248 0.05 1 12 15 11 LEU HB2 H 1.399 0.05 2 13 15 11 LEU C C 176.667 0.15 1 14 15 11 LEU CA C 55.550 0.15 1 15 15 11 LEU CB C 42.257 0.15 1 16 15 11 LEU N N 123.421 0.15 1 17 18 14 PRO HA H 4.183 0.05 1 18 18 14 PRO HB2 H 1.922 0.05 2 19 18 14 PRO HB3 H 2.229 0.05 2 20 18 14 PRO C C 176.735 0.15 1 21 18 14 PRO CA C 63.490 0.15 1 22 18 14 PRO CB C 31.985 0.15 1 23 19 15 ALA H H 8.242 0.05 1 24 19 15 ALA HA H 4.277 0.05 1 25 19 15 ALA HB H 1.348 0.05 1 26 19 15 ALA C C 177.686 0.15 1 27 19 15 ALA CA C 52.438 0.15 1 28 19 15 ALA CB C 19.164 0.15 1 29 19 15 ALA N N 122.156 0.15 1 30 20 16 SER H H 7.916 0.05 1 31 20 16 SER HB2 H 3.855 0.05 2 32 20 16 SER HB3 H 3.784 0.05 2 33 20 16 SER CA C 56.508 0.15 1 34 20 16 SER CB C 63.579 0.15 1 35 20 16 SER N N 116.002 0.15 1 36 21 17 PRO HA H 4.410 0.05 1 37 21 17 PRO HB2 H 1.884 0.05 2 38 21 17 PRO HB3 H 2.242 0.05 2 39 21 17 PRO C C 176.324 0.15 1 40 21 17 PRO CA C 62.968 0.15 1 41 21 17 PRO CB C 31.971 0.15 1 42 22 18 ALA H H 8.295 0.05 1 43 22 18 ALA CA C 50.533 0.15 1 44 22 18 ALA CB C 17.935 0.15 1 45 22 18 ALA N N 125.657 0.15 1 46 23 19 PRO HA H 4.473 0.05 1 47 23 19 PRO HB2 H 1.907 0.05 2 48 23 19 PRO HB3 H 2.278 0.05 2 49 23 19 PRO C C 177.255 0.15 1 50 23 19 PRO CA C 63.211 0.15 1 51 23 19 PRO CB C 31.877 0.15 1 52 24 20 THR H H 8.203 0.05 1 53 24 20 THR HA H 4.326 0.05 1 54 24 20 THR CA C 61.854 0.15 1 55 24 20 THR CB C 69.860 0.15 1 56 24 20 THR N N 113.523 0.15 1 57 25 21 SER H H 8.227 0.05 1 58 25 21 SER N N 117.288 0.15 1 59 27 23 PRO CA C 63.077 0.15 1 60 27 23 PRO CB C 32.026 0.15 1 61 28 24 ARG H H 8.410 0.05 1 62 28 24 ARG CA C 53.977 0.15 1 63 28 24 ARG CB C 30.221 0.15 1 64 28 24 ARG N N 122.692 0.15 1 65 29 25 PRO HA H 4.393 0.05 1 66 29 25 PRO HB2 H 2.231 0.05 2 67 29 25 PRO HB3 H 1.849 0.05 2 68 29 25 PRO C C 175.983 0.15 1 69 30 26 ARG H H 8.309 0.05 1 70 30 26 ARG HA H 4.119 0.05 1 71 30 26 ARG HB2 H 1.684 0.05 2 72 30 26 ARG C C 174.974 0.15 1 73 30 26 ARG CA C 57.101 0.15 1 74 30 26 ARG CB C 30.956 0.15 1 75 30 26 ARG N N 121.295 0.15 1 76 31 27 LEU H H 7.098 0.05 1 77 31 27 LEU HA H 5.248 0.05 1 78 31 27 LEU HB2 H 0.850 0.05 2 79 31 27 LEU HG H 0.843 0.05 1 80 31 27 LEU HD1 H 0.376 0.05 2 81 31 27 LEU HD2 H -0.212 0.05 2 82 31 27 LEU C C 176.663 0.15 1 83 31 27 LEU CA C 52.712 0.15 1 84 31 27 LEU CB C 44.300 0.15 1 85 31 27 LEU CG C 26.717 0.15 1 86 31 27 LEU CD1 C 22.661 0.15 2 87 31 27 LEU CD2 C 25.083 0.15 2 88 31 27 LEU N N 118.922 0.15 1 89 32 28 TRP H H 7.526 0.05 1 90 32 28 TRP HA H 4.759 0.05 1 91 32 28 TRP HB2 H 3.115 0.05 2 92 32 28 TRP HB3 H 3.253 0.05 2 93 32 28 TRP HD1 H 7.002 0.05 4 94 32 28 TRP HE1 H 10.104 0.05 1 95 32 28 TRP HE3 H 7.181 0.05 4 96 32 28 TRP HZ2 H 7.184 0.05 4 97 32 28 TRP C C 173.685 0.15 1 98 32 28 TRP CA C 55.691 0.15 1 99 32 28 TRP CB C 30.920 0.15 1 100 32 28 TRP CE3 C 121.197 0.15 4 101 32 28 TRP N N 116.897 0.15 1 102 33 29 GLU H H 8.714 0.05 1 103 33 29 GLU HA H 3.562 0.05 1 104 33 29 GLU HB2 H 1.962 0.05 2 105 33 29 GLU HG2 H 2.149 0.05 2 106 33 29 GLU HG3 H 2.324 0.05 2 107 33 29 GLU C C 177.057 0.15 1 108 33 29 GLU CA C 58.792 0.15 1 109 33 29 GLU CB C 30.161 0.15 1 110 33 29 GLU N N 118.641 0.15 1 111 34 30 GLY H H 9.189 0.05 1 112 34 30 GLY HA2 H 4.423 0.05 2 113 34 30 GLY HA3 H 3.528 0.05 2 114 34 30 GLY CA C 44.612 0.15 1 115 34 30 GLY N N 112.950 0.15 1 116 35 31 GLN H H 7.346 0.05 1 117 35 31 GLN HA H 3.726 0.05 1 118 35 31 GLN HB2 H 1.596 0.05 2 119 35 31 GLN HB3 H 0.242 0.05 2 120 35 31 GLN HG2 H 1.799 0.05 2 121 35 31 GLN HG3 H 1.574 0.05 2 122 35 31 GLN HE21 H 6.184 0.05 2 123 35 31 GLN HE22 H 5.727 0.05 2 124 35 31 GLN C C 175.411 0.15 1 125 35 31 GLN CA C 56.011 0.15 1 126 35 31 GLN CB C 30.614 0.15 1 127 35 31 GLN CG C 32.066 0.15 1 128 35 31 GLN N N 123.766 0.15 1 129 36 32 ASP H H 8.413 0.05 1 130 36 32 ASP HA H 5.309 0.05 1 131 36 32 ASP HB2 H 2.444 0.05 2 132 36 32 ASP HB3 H 2.531 0.05 2 133 36 32 ASP C C 176.142 0.15 1 134 36 32 ASP CA C 54.075 0.15 1 135 36 32 ASP CB C 41.012 0.15 1 136 36 32 ASP N N 125.487 0.15 1 137 37 33 VAL H H 9.105 0.05 1 138 37 33 VAL HA H 4.753 0.05 1 139 37 33 VAL HB H 1.997 0.05 1 140 37 33 VAL HG1 H 0.436 0.05 2 141 37 33 VAL HG2 H 0.351 0.05 2 142 37 33 VAL C C 173.563 0.15 1 143 37 33 VAL CA C 59.163 0.15 1 144 37 33 VAL CB C 36.253 0.15 1 145 37 33 VAL CG1 C 21.984 0.15 2 146 37 33 VAL CG2 C 16.492 0.15 2 147 37 33 VAL N N 115.943 0.15 1 148 38 34 LEU H H 8.719 0.05 1 149 38 34 LEU HA H 4.860 0.05 1 150 38 34 LEU HB2 H 1.054 0.05 2 151 38 34 LEU HB3 H 1.594 0.05 2 152 38 34 LEU HG H 1.298 0.05 1 153 38 34 LEU HD1 H 0.638 0.05 2 154 38 34 LEU HD2 H 0.400 0.05 2 155 38 34 LEU C C 175.494 0.15 1 156 38 34 LEU CA C 53.572 0.15 1 157 38 34 LEU CB C 43.627 0.15 1 158 38 34 LEU CG C 26.970 0.15 1 159 38 34 LEU CD1 C 25.379 0.15 2 160 38 34 LEU CD2 C 23.015 0.15 2 161 38 34 LEU N N 118.802 0.15 1 162 39 35 ALA H H 9.358 0.05 1 163 39 35 ALA HA H 5.418 0.05 1 164 39 35 ALA HB H 1.469 0.05 1 165 39 35 ALA C C 175.921 0.15 1 166 39 35 ALA CA C 49.446 0.15 1 167 39 35 ALA CB C 21.877 0.15 1 168 39 35 ALA N N 125.457 0.15 1 169 40 36 ARG H H 8.942 0.05 1 170 40 36 ARG HA H 4.863 0.05 1 171 40 36 ARG HB2 H 1.668 0.05 2 172 40 36 ARG HB3 H 1.905 0.05 2 173 40 36 ARG HG2 H 1.451 0.05 2 174 40 36 ARG HG3 H 1.794 0.05 2 175 40 36 ARG HD2 H 3.177 0.05 2 176 40 36 ARG C C 175.333 0.15 1 177 40 36 ARG CA C 55.978 0.15 1 178 40 36 ARG CB C 30.418 0.15 1 179 40 36 ARG CG C 27.152 0.15 1 180 40 36 ARG CD C 43.050 0.15 1 181 40 36 ARG N N 125.000 0.15 1 182 41 37 TRP H H 9.057 0.05 1 183 41 37 TRP HA H 5.161 0.05 1 184 41 37 TRP HB2 H 3.004 0.05 2 185 41 37 TRP HB3 H 3.995 0.05 2 186 41 37 TRP HD1 H 6.988 0.05 4 187 41 37 TRP HE3 H 7.385 0.05 4 188 41 37 TRP CA C 54.474 0.15 1 189 41 37 TRP CB C 31.281 0.15 1 190 41 37 TRP N N 128.368 0.15 1 191 42 38 THR H H 6.019 0.05 1 192 42 38 THR HA H 3.752 0.05 1 193 42 38 THR HB H 3.815 0.05 1 194 42 38 THR HG2 H 0.631 0.05 1 195 42 38 THR C C 174.329 0.15 1 196 42 38 THR CA C 63.780 0.15 1 197 42 38 THR CB C 67.625 0.15 1 198 42 38 THR CG2 C 21.673 0.15 1 199 43 39 ASP H H 7.548 0.05 1 200 43 39 ASP HA H 4.475 0.05 1 201 43 39 ASP HB2 H 2.693 0.05 2 202 43 39 ASP HB3 H 3.060 0.05 2 203 43 39 ASP C C 176.713 0.15 1 204 43 39 ASP CA C 53.198 0.15 1 205 43 39 ASP CB C 40.236 0.15 1 206 43 39 ASP N N 118.841 0.15 1 207 44 40 GLY H H 8.246 0.05 1 208 44 40 GLY HA2 H 3.637 0.05 2 209 44 40 GLY HA3 H 4.228 0.05 2 210 44 40 GLY C C 173.657 0.15 1 211 44 40 GLY CA C 45.331 0.15 1 212 44 40 GLY N N 107.903 0.15 1 213 45 41 LEU H H 8.393 0.05 1 214 45 41 LEU HA H 4.600 0.05 1 215 45 41 LEU HB2 H 1.089 0.05 2 216 45 41 LEU HB3 H 2.039 0.05 2 217 45 41 LEU HG H 1.368 0.05 1 218 45 41 LEU HD1 H 0.822 0.05 2 219 45 41 LEU HD2 H 0.770 0.05 2 220 45 41 LEU C C 174.774 0.15 1 221 45 41 LEU CA C 53.487 0.15 1 222 45 41 LEU CB C 41.730 0.15 1 223 45 41 LEU CD1 C 25.510 0.15 2 224 45 41 LEU CD2 C 22.451 0.15 2 225 45 41 LEU N N 123.389 0.15 1 226 46 42 LEU H H 8.063 0.05 1 227 46 42 LEU HA H 5.044 0.05 1 228 46 42 LEU HB2 H 1.112 0.05 2 229 46 42 LEU HB3 H 1.817 0.05 2 230 46 42 LEU HG H 1.627 0.05 1 231 46 42 LEU HD1 H 0.685 0.05 2 232 46 42 LEU HD2 H 0.846 0.05 2 233 46 42 LEU C C 176.146 0.15 1 234 46 42 LEU CA C 53.555 0.15 1 235 46 42 LEU CB C 44.512 0.15 1 236 46 42 LEU CD1 C 23.483 0.15 2 237 46 42 LEU CD2 C 25.602 0.15 2 238 46 42 LEU N N 118.025 0.15 1 239 47 43 TYR H H 8.839 0.05 1 240 47 43 TYR HA H 4.744 0.05 1 241 47 43 TYR HB2 H 2.557 0.05 2 242 47 43 TYR HB3 H 3.189 0.05 2 243 47 43 TYR HD1 H 6.903 0.05 4 244 47 43 TYR C C 174.820 0.15 1 245 47 43 TYR CA C 57.106 0.15 1 246 47 43 TYR CB C 42.610 0.15 1 247 47 43 TYR CD1 C 133.729 0.15 4 248 47 43 TYR N N 118.063 0.15 1 249 48 44 LEU H H 9.134 0.05 1 250 48 44 LEU HA H 4.900 0.05 1 251 48 44 LEU HB2 H 1.383 0.05 2 252 48 44 LEU HB3 H 1.753 0.05 2 253 48 44 LEU HG H 1.535 0.05 1 254 48 44 LEU HD1 H 0.831 0.05 2 255 48 44 LEU C C 176.600 0.15 1 256 48 44 LEU CA C 55.248 0.15 1 257 48 44 LEU CB C 43.206 0.15 1 258 48 44 LEU CD1 C 24.175 0.15 2 259 48 44 LEU N N 124.866 0.15 1 260 49 45 GLY H H 9.185 0.05 1 261 49 45 GLY HA2 H 2.989 0.05 2 262 49 45 GLY HA3 H 4.638 0.05 2 263 49 45 GLY C C 171.682 0.15 1 264 49 45 GLY CA C 45.113 0.15 1 265 49 45 GLY N N 112.027 0.15 1 266 50 46 THR H H 8.542 0.05 1 267 50 46 THR HA H 5.238 0.05 1 268 50 46 THR HB H 3.550 0.05 1 269 50 46 THR HG2 H 1.018 0.05 1 270 50 46 THR C C 174.815 0.15 1 271 50 46 THR CA C 60.547 0.15 1 272 50 46 THR CB C 71.981 0.15 1 273 50 46 THR CG2 C 21.363 0.15 1 274 50 46 THR N N 115.417 0.15 1 275 51 47 ILE H H 8.718 0.05 1 276 51 47 ILE HA H 3.809 0.05 1 277 51 47 ILE HB H 2.140 0.05 1 278 51 47 ILE HG12 H 1.625 0.05 2 279 51 47 ILE HG13 H 0.781 0.05 2 280 51 47 ILE HG2 H 0.630 0.05 1 281 51 47 ILE HD1 H 0.773 0.05 1 282 51 47 ILE C C 176.312 0.15 1 283 51 47 ILE CA C 63.181 0.15 1 284 51 47 ILE CB C 37.011 0.15 1 285 51 47 ILE CG1 C 28.451 0.15 1 286 51 47 ILE CG2 C 19.336 0.15 1 287 51 47 ILE CD1 C 14.722 0.15 1 288 51 47 ILE N N 125.736 0.15 1 289 52 48 LYS H H 9.406 0.05 1 290 52 48 LYS HA H 4.590 0.05 1 291 52 48 LYS HB2 H 1.440 0.05 2 292 52 48 LYS HB3 H 1.724 0.05 2 293 52 48 LYS HG2 H 1.411 0.05 2 294 52 48 LYS C C 176.199 0.15 1 295 52 48 LYS CA C 54.585 0.15 1 296 52 48 LYS CB C 32.357 0.15 1 297 52 48 LYS CG C 23.758 0.15 1 298 52 48 LYS N N 128.114 0.15 1 299 53 49 LYS H H 7.380 0.05 1 300 53 49 LYS HA H 4.646 0.05 1 301 53 49 LYS HB2 H 1.637 0.05 2 302 53 49 LYS HG2 H 1.287 0.05 2 303 53 49 LYS HD2 H 1.677 0.05 2 304 53 49 LYS HE2 H 2.928 0.05 2 305 53 49 LYS C C 174.789 0.15 1 306 53 49 LYS CA C 55.587 0.15 1 307 53 49 LYS CB C 37.016 0.15 1 308 53 49 LYS CG C 24.853 0.15 1 309 53 49 LYS CD C 28.772 0.15 1 310 53 49 LYS CE C 42.152 0.15 1 311 53 49 LYS N N 116.526 0.15 1 312 54 50 VAL H H 9.547 0.05 1 313 54 50 VAL HA H 4.501 0.05 1 314 54 50 VAL HB H 2.227 0.05 1 315 54 50 VAL HG1 H 1.174 0.05 2 316 54 50 VAL HG2 H 0.841 0.05 2 317 54 50 VAL C C 174.378 0.15 1 318 54 50 VAL CA C 62.428 0.15 1 319 54 50 VAL CB C 34.101 0.15 1 320 54 50 VAL CG1 C 22.336 0.15 2 321 54 50 VAL CG2 C 21.498 0.15 2 322 54 50 VAL N N 126.337 0.15 1 323 55 51 ASP H H 8.752 0.05 1 324 55 51 ASP HA H 5.133 0.05 1 325 55 51 ASP HB2 H 2.364 0.05 2 326 55 51 ASP HB3 H 3.099 0.05 2 327 55 51 ASP C C 176.760 0.15 1 328 55 51 ASP CA C 52.720 0.15 1 329 55 51 ASP CB C 41.776 0.15 1 330 55 51 ASP N N 127.468 0.15 1 331 56 52 SER H H 9.100 0.05 1 332 56 52 SER HA H 4.462 0.05 1 333 56 52 SER HB2 H 4.133 0.05 2 334 56 52 SER C C 174.823 0.15 1 335 56 52 SER CA C 60.561 0.15 1 336 56 52 SER CB C 63.165 0.15 1 337 56 52 SER N N 120.605 0.15 1 338 57 53 ALA H H 8.276 0.05 1 339 57 53 ALA HA H 4.247 0.05 1 340 57 53 ALA HB H 1.476 0.05 1 341 57 53 ALA C C 179.458 0.15 1 342 57 53 ALA CA C 54.422 0.15 1 343 57 53 ALA CB C 18.483 0.15 1 344 57 53 ALA N N 124.749 0.15 1 345 58 54 ARG H H 7.391 0.05 1 346 58 54 ARG HA H 4.109 0.05 1 347 58 54 ARG HB2 H 1.296 0.05 2 348 58 54 ARG HB3 H 1.756 0.05 2 349 58 54 ARG HD2 H 3.069 0.05 2 350 58 54 ARG C C 174.663 0.15 1 351 58 54 ARG CA C 55.423 0.15 1 352 58 54 ARG CB C 31.840 0.15 1 353 58 54 ARG CD C 43.507 0.15 1 354 58 54 ARG N N 114.760 0.15 1 355 59 55 GLU H H 7.189 0.05 1 356 59 55 GLU HA H 1.571 0.05 1 357 59 55 GLU HB2 H 1.792 0.05 2 358 59 55 GLU HB3 H 1.047 0.05 2 359 59 55 GLU HG2 H 1.597 0.05 2 360 59 55 GLU HG3 H 0.788 0.05 2 361 59 55 GLU C C 175.062 0.15 1 362 59 55 GLU CA C 56.705 0.15 1 363 59 55 GLU CB C 25.496 0.15 1 364 59 55 GLU CG C 36.434 0.15 1 365 59 55 GLU N N 115.955 0.15 1 366 60 56 VAL H H 7.453 0.05 1 367 60 56 VAL HA H 5.117 0.05 1 368 60 56 VAL HB H 1.861 0.05 1 369 60 56 VAL HG1 H 0.817 0.05 2 370 60 56 VAL C C 175.746 0.15 1 371 60 56 VAL CA C 59.254 0.15 1 372 60 56 VAL CB C 37.042 0.15 1 373 60 56 VAL CG1 C 21.592 0.15 2 374 60 56 VAL N N 111.441 0.15 1 375 61 57 CYS H H 9.391 0.05 1 376 61 57 CYS HA H 5.396 0.05 1 377 61 57 CYS HB2 H 2.507 0.05 2 378 61 57 CYS HB3 H 2.962 0.05 2 379 61 57 CYS C C 172.997 0.15 1 380 61 57 CYS CA C 57.111 0.15 1 381 61 57 CYS CB C 32.631 0.15 1 382 61 57 CYS N N 118.835 0.15 1 383 62 58 LEU H H 8.674 0.05 1 384 62 58 LEU HA H 4.764 0.05 1 385 62 58 LEU HB2 H 1.275 0.05 2 386 62 58 LEU HB3 H 1.745 0.05 2 387 62 58 LEU HD1 H 0.742 0.05 2 388 62 58 LEU CA C 54.947 0.15 1 389 62 58 LEU CB C 43.781 0.15 1 390 62 58 LEU CD1 C 22.892 0.15 2 391 62 58 LEU N N 125.001 0.15 1 392 63 59 VAL H H 9.162 0.05 1 393 63 59 VAL HA H 4.329 0.05 1 394 63 59 VAL HB H 1.708 0.05 1 395 63 59 VAL HG1 H 0.637 0.05 2 396 63 59 VAL HG2 H -0.178 0.05 2 397 63 59 VAL C C 172.896 0.15 1 398 63 59 VAL CA C 61.228 0.15 1 399 63 59 VAL CB C 34.245 0.15 1 400 63 59 VAL CG1 C 22.624 0.15 2 401 63 59 VAL CG2 C 21.143 0.15 2 402 63 59 VAL N N 130.948 0.15 1 403 64 60 GLN H H 8.713 0.05 1 404 64 60 GLN HA H 5.388 0.05 1 405 64 60 GLN HB2 H 1.727 0.05 2 406 64 60 GLN HB3 H 1.907 0.05 2 407 64 60 GLN HG2 H 2.102 0.05 2 408 64 60 GLN HG3 H 2.512 0.05 2 409 64 60 GLN HE21 H 7.660 0.05 2 410 64 60 GLN HE22 H 6.798 0.05 2 411 64 60 GLN C C 176.083 0.15 1 412 64 60 GLN CA C 53.442 0.15 1 413 64 60 GLN CB C 31.788 0.15 1 414 64 60 GLN CG C 33.868 0.15 1 415 64 60 GLN N N 125.317 0.15 1 416 65 61 PHE H H 9.101 0.05 1 417 65 61 PHE HA H 4.986 0.05 1 418 65 61 PHE HB2 H 2.939 0.05 2 419 65 61 PHE HB3 H 3.528 0.05 2 420 65 61 PHE HD1 H 7.383 0.05 4 421 65 61 PHE HE1 H 7.170 0.05 4 422 65 61 PHE HZ H 6.862 0.05 4 423 65 61 PHE C C 177.435 0.15 1 424 65 61 PHE CA C 58.748 0.15 1 425 65 61 PHE CB C 39.745 0.15 1 426 65 61 PHE CD1 C 132.850 0.15 4 427 65 61 PHE CE1 C 131.015 0.15 4 428 65 61 PHE CZ C 128.198 0.15 4 429 65 61 PHE N N 126.899 0.15 1 430 66 62 GLU H H 9.778 0.05 1 431 66 62 GLU HA H 4.145 0.05 1 432 66 62 GLU HB2 H 2.169 0.05 2 433 66 62 GLU HB3 H 2.213 0.05 2 434 66 62 GLU HG2 H 2.312 0.05 2 435 66 62 GLU HG3 H 2.575 0.05 2 436 66 62 GLU C C 175.818 0.15 1 437 66 62 GLU CA C 59.901 0.15 1 438 66 62 GLU CB C 31.003 0.15 1 439 66 62 GLU CG C 37.954 0.15 1 440 66 62 GLU N N 119.848 0.15 1 441 67 63 ASP H H 7.934 0.05 1 442 67 63 ASP HA H 4.492 0.05 1 443 67 63 ASP HB2 H 2.302 0.05 2 444 67 63 ASP HB3 H 3.076 0.05 2 445 67 63 ASP C C 176.079 0.15 1 446 67 63 ASP CA C 52.954 0.15 1 447 67 63 ASP CB C 40.342 0.15 1 448 67 63 ASP N N 115.699 0.15 1 449 68 64 ASP H H 8.236 0.05 1 450 68 64 ASP HA H 4.250 0.05 1 451 68 64 ASP HB2 H 2.866 0.05 2 452 68 64 ASP HB3 H 3.144 0.05 2 453 68 64 ASP C C 175.086 0.15 1 454 68 64 ASP CA C 57.122 0.15 1 455 68 64 ASP CB C 38.728 0.15 1 456 68 64 ASP N N 113.566 0.15 1 457 69 65 SER H H 8.067 0.05 1 458 69 65 SER HA H 4.142 0.05 1 459 69 65 SER HB2 H 3.846 0.05 2 460 69 65 SER C C 173.471 0.15 1 461 69 65 SER CA C 59.606 0.15 1 462 69 65 SER CB C 63.982 0.15 1 463 69 65 SER N N 117.657 0.15 1 464 70 66 GLN H H 8.014 0.05 1 465 70 66 GLN HA H 5.797 0.05 1 466 70 66 GLN HB2 H 1.638 0.05 2 467 70 66 GLN HB3 H 1.727 0.05 2 468 70 66 GLN HG2 H 2.363 0.05 2 469 70 66 GLN HG3 H 1.847 0.05 2 470 70 66 GLN HE21 H 6.624 0.05 2 471 70 66 GLN HE22 H 7.509 0.05 2 472 70 66 GLN C C 175.146 0.15 1 473 70 66 GLN CA C 54.174 0.15 1 474 70 66 GLN CB C 31.854 0.15 1 475 70 66 GLN CG C 33.830 0.15 1 476 70 66 GLN N N 117.461 0.15 1 477 71 67 PHE H H 8.734 0.05 1 478 71 67 PHE HA H 4.933 0.05 1 479 71 67 PHE HB2 H 2.803 0.05 2 480 71 67 PHE HB3 H 3.571 0.05 2 481 71 67 PHE HD1 H 7.349 0.05 4 482 71 67 PHE HE1 H 7.170 0.05 4 483 71 67 PHE CA C 56.906 0.15 1 484 71 67 PHE CB C 45.107 0.15 1 485 71 67 PHE CD1 C 132.259 0.15 4 486 71 67 PHE N N 118.756 0.15 1 487 72 68 LEU H H 8.917 0.05 1 488 72 68 LEU HA H 5.089 0.05 1 489 72 68 LEU HB2 H 1.239 0.05 2 490 72 68 LEU HB3 H 1.879 0.05 2 491 72 68 LEU HG H 1.705 0.05 1 492 72 68 LEU HD1 H 0.796 0.05 2 493 72 68 LEU HD2 H 0.945 0.05 2 494 72 68 LEU C C 176.899 0.15 1 495 72 68 LEU CA C 54.762 0.15 1 496 72 68 LEU CB C 42.246 0.15 1 497 72 68 LEU CD2 C 23.009 0.15 2 498 72 68 LEU N N 123.439 0.15 1 499 73 69 VAL H H 9.314 0.05 1 500 73 69 VAL HA H 4.437 0.05 1 501 73 69 VAL HB H 1.911 0.05 1 502 73 69 VAL HG1 H 1.343 0.05 2 503 73 69 VAL HG2 H 1.156 0.05 2 504 73 69 VAL C C 175.342 0.15 1 505 73 69 VAL CA C 61.171 0.15 1 506 73 69 VAL CB C 36.232 0.15 1 507 73 69 VAL CG1 C 22.707 0.15 2 508 73 69 VAL CG2 C 21.465 0.15 2 509 73 69 VAL N N 125.389 0.15 1 510 74 70 LEU H H 9.288 0.05 1 511 74 70 LEU HA H 4.645 0.05 1 512 74 70 LEU HB2 H 1.900 0.05 2 513 74 70 LEU HG H 1.950 0.05 1 514 74 70 LEU HD1 H 0.987 0.05 2 515 74 70 LEU C C 179.119 0.15 1 516 74 70 LEU CA C 56.138 0.15 1 517 74 70 LEU CB C 42.169 0.15 1 518 74 70 LEU CG C 27.594 0.15 1 519 74 70 LEU CD1 C 25.810 0.15 2 520 74 70 LEU N N 127.929 0.15 1 521 75 71 TRP H H 8.634 0.05 1 522 75 71 TRP HA H 4.291 0.05 1 523 75 71 TRP HB2 H 3.197 0.05 2 524 75 71 TRP HB3 H 3.303 0.05 2 525 75 71 TRP HD1 H 6.702 0.05 4 526 75 71 TRP HE1 H 8.205 0.05 1 527 75 71 TRP HE3 H 7.533 0.05 4 528 75 71 TRP HZ2 H 7.147 0.05 4 529 75 71 TRP HZ3 H 7.221 0.05 4 530 75 71 TRP HH2 H 7.325 0.05 4 531 75 71 TRP C C 179.099 0.15 1 532 75 71 TRP CA C 59.411 0.15 1 533 75 71 TRP CB C 28.939 0.15 1 534 75 71 TRP CD1 C 122.541 0.15 4 535 75 71 TRP CE3 C 121.368 0.15 4 536 75 71 TRP CZ2 C 113.820 0.15 4 537 75 71 TRP CZ3 C 123.093 0.15 4 538 75 71 TRP CH2 C 125.568 0.15 4 539 75 71 TRP N N 121.509 0.15 1 540 75 71 TRP NE1 N 125.191 0.15 1 541 76 72 LYS H H 8.273 0.05 1 542 76 72 LYS HA H 4.323 0.05 1 543 76 72 LYS HB2 H 1.914 0.05 2 544 76 72 LYS HG2 H 1.336 0.05 2 545 76 72 LYS HG3 H 1.452 0.05 2 546 76 72 LYS HE2 H 2.979 0.05 2 547 76 72 LYS HE3 H 3.023 0.05 2 548 76 72 LYS C C 176.087 0.15 1 549 76 72 LYS CA C 58.338 0.15 1 550 76 72 LYS CB C 31.440 0.15 1 551 76 72 LYS CE C 42.187 0.15 1 552 76 72 LYS N N 113.979 0.15 1 553 77 73 ASP H H 7.954 0.05 1 554 77 73 ASP HA H 5.024 0.05 1 555 77 73 ASP HB2 H 2.839 0.05 2 556 77 73 ASP HB3 H 3.389 0.05 2 557 77 73 ASP C C 174.603 0.15 1 558 77 73 ASP CA C 54.805 0.15 1 559 77 73 ASP CB C 42.768 0.15 1 560 77 73 ASP N N 119.992 0.15 1 561 78 74 ILE H H 7.716 0.05 1 562 78 74 ILE HA H 4.738 0.05 1 563 78 74 ILE HB H 1.775 0.05 1 564 78 74 ILE HG12 H 1.960 0.05 2 565 78 74 ILE HG13 H 0.655 0.05 2 566 78 74 ILE HG2 H 0.626 0.05 1 567 78 74 ILE HD1 H 0.695 0.05 1 568 78 74 ILE C C 174.944 0.15 1 569 78 74 ILE CA C 61.210 0.15 1 570 78 74 ILE CB C 40.164 0.15 1 571 78 74 ILE CG1 C 28.494 0.15 1 572 78 74 ILE CG2 C 18.867 0.15 1 573 78 74 ILE CD1 C 14.538 0.15 1 574 78 74 ILE N N 121.009 0.15 1 575 79 75 SER H H 8.919 0.05 1 576 79 75 SER HA H 4.974 0.05 1 577 79 75 SER HB2 H 3.668 0.05 2 578 79 75 SER HB3 H 3.827 0.05 2 579 79 75 SER CA C 55.362 0.15 1 580 79 75 SER CB C 64.648 0.15 1 581 79 75 SER N N 122.355 0.15 1 582 80 76 PRO HA H 4.259 0.05 1 583 80 76 PRO HB2 H 1.835 0.05 2 584 80 76 PRO HB3 H 2.247 0.05 2 585 80 76 PRO HG2 H 1.777 0.05 2 586 80 76 PRO HG3 H 2.068 0.05 2 587 80 76 PRO HD2 H 3.649 0.05 2 588 80 76 PRO C C 175.768 0.15 1 589 80 76 PRO CA C 63.462 0.15 1 590 80 76 PRO CB C 32.152 0.15 1 591 80 76 PRO CG C 27.808 0.15 1 592 81 77 ALA H H 8.050 0.05 1 593 81 77 ALA HA H 4.132 0.05 1 594 81 77 ALA HB H 1.058 0.05 1 595 81 77 ALA C C 176.504 0.15 1 596 81 77 ALA CA C 52.474 0.15 1 597 81 77 ALA CB C 18.782 0.15 1 598 81 77 ALA N N 124.762 0.15 1 599 82 78 ALA H H 8.033 0.05 1 600 82 78 ALA HA H 4.402 0.05 1 601 82 78 ALA HB H 1.337 0.05 1 602 82 78 ALA C C 175.913 0.15 1 603 82 78 ALA CA C 51.960 0.15 1 604 82 78 ALA CB C 19.164 0.15 1 605 82 78 ALA N N 123.447 0.15 1 606 83 79 LEU H H 7.843 0.05 1 607 83 79 LEU CA C 56.817 0.15 1 608 83 79 LEU CB C 43.310 0.15 1 609 83 79 LEU N N 127.853 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',' ',' ',,' ',,' ',' ',,,,' ',,,,' ',,,,,,,,,,' ',' stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aromatic' '3D HNCACB' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '3D 1H-15N 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 H3K36me3 _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 1 332 2 THR HA H 4.406 0.05 1 2 333 3 GLY H H 8.656 0.05 1 3 333 3 GLY HA2 H 3.972 0.05 2 4 333 3 GLY HA3 H 4.019 0.05 2 5 334 4 GLY H H 8.265 0.05 1 6 334 4 GLY HA2 H 3.935 0.05 2 7 334 4 GLY HA3 H 4.018 0.05 2 8 335 5 VAL H H 7.975 0.05 1 9 335 5 VAL HA H 4.189 0.05 1 10 335 5 VAL HB H 1.990 0.05 1 11 335 5 VAL HG1 H 0.911 0.05 2 12 336 6 M3L H H 8.548 0.05 1 13 336 6 M3L HA H 4.433 0.05 1 14 336 6 M3L HB3 H 1.706 0.05 4 15 336 6 M3L HD2 H 1.649 0.05 4 16 336 6 M3L HE2 H 2.932 0.05 4 17 336 6 M3L HG2 H 1.295 0.05 4 18 336 6 M3L HG3 H 1.409 0.05 4 19 336 6 M3L HM11 H 1.713 0.05 4 20 336 6 M3L HM12 H 1.713 0.05 4 21 336 6 M3L HM13 H 1.713 0.05 4 22 336 6 M3L HM21 H 1.291 0.05 4 23 336 6 M3L HM22 H 1.291 0.05 4 24 336 6 M3L HM23 H 1.291 0.05 4 25 337 7 LYS H H 8.681 0.05 1 26 337 7 LYS HA H 4.772 0.05 1 27 337 7 LYS HB2 H 1.961 0.05 2 28 337 7 LYS HD2 H 1.748 0.05 2 29 337 7 LYS HE2 H 2.993 0.05 2 30 338 8 PRO HA H 4.827 0.05 1 31 338 8 PRO HB2 H 1.770 0.05 2 32 338 8 PRO HB3 H 1.819 0.05 2 33 338 8 PRO HG2 H 1.957 0.05 2 34 338 8 PRO HD2 H 3.848 0.05 2 35 338 8 PRO HD3 H 3.652 0.05 2 36 339 9 HIS H H 8.773 0.05 1 37 339 9 HIS HA H 4.760 0.05 1 38 339 9 HIS HB2 H 2.901 0.05 2 39 339 9 HIS HD2 H 6.884 0.05 4 40 339 9 HIS HE1 H 8.071 0.05 4 41 340 10 ARG H H 8.042 0.05 1 42 340 10 ARG HA H 4.270 0.05 1 43 340 10 ARG HB2 H 1.594 0.05 2 44 340 10 ARG HB3 H 1.731 0.05 2 45 340 10 ARG HG2 H 1.482 0.05 2 46 340 10 ARG HD2 H 3.110 0.05 2 47 341 11 TYR H H 7.717 0.05 1 48 341 11 TYR HA H 4.309 0.05 1 49 341 11 TYR HB2 H 2.827 0.05 2 50 341 11 TYR HB3 H 3.056 0.05 2 51 341 11 TYR HD1 H 7.113 0.05 3 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',' ',' ',,' ',,' ',' ',,,,' ',,,,' ',,,,,,,,,,' ',' stop_ save_