data_27786 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis of specific H2A K13/K15 ubiquitination by RNF168 ; _BMRB_accession_number 27786 _BMRB_flat_file_name bmr27786.str _Entry_type original _Submission_date 2019-02-14 _Accession_date 2019-02-14 _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 Horn Velten . . 2 Uckelmann Michael . . 3 Zhang Heyi . . 4 Eerland Jelmer . . 5 Aarsman Ivette . . 6 'Le Paige' Ulric . . 7 Davidovich Chen . . 8 Sixma Titia . . 9 'van Ingen' Hugo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 10 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 410 "13C chemical shifts" 410 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27791 'Complex between RNF168-RING domain and Dm. histone H2A/H2B dimer (H2A isotope labeled)' 27792 'Complex between RNF168-RING domain and Dm. histone H2A/H2B dimer (H2B isotope labeled)' stop_ _Original_release_date 2019-02-20 save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of specific H2A K13/K15 ubiquitination by RNF168. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30988309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horn Velten . . 2 Uckelmann Michael . . 3 Zhang Heyi . . 4 Eerland Jelmer . . 5 Aarsman Ivette . . 6 'Le Paige' Ulric . . 7 Davidovich Chen . . 8 Sixma Titia . . 9 'van Ingen' Hugo . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1751 _Page_last 1751 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex between RNF168-RING domain and Dm. nucleosome (H2A and H2B isotope labeled)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RNF168 $RNF168_RING 'Histone H2A' $Histone_H2A 'Histone H2B' $Histone_H2B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Complex between RNF168 and mononucleosome (Dm.). The nucleosome is composed of the histone proteins H2A, H2B, H3, H4 and DNA. H2A and H2B were ILV labeled, H3 and H4 perdeuterated, DNA unlabelled. ; save_ ######################## # Monomeric polymers # ######################## save_RNF168_RING _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNF168_RING _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MALPKDAIPSLSECQCGICM EILVEPVTLPCNHTLCKPCF QSTVEKASLCCPFCRRRVSS WTRYHTRRNSLVNVELWTII QKHYPRECKLRASGQESEEV ADDYQPVRLLSKP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 PRO 5 LYS 6 ASP 7 ALA 8 ILE 9 PRO 10 SER 11 LEU 12 SER 13 GLU 14 CYS 15 GLN 16 CYS 17 GLY 18 ILE 19 CYS 20 MET 21 GLU 22 ILE 23 LEU 24 VAL 25 GLU 26 PRO 27 VAL 28 THR 29 LEU 30 PRO 31 CYS 32 ASN 33 HIS 34 THR 35 LEU 36 CYS 37 LYS 38 PRO 39 CYS 40 PHE 41 GLN 42 SER 43 THR 44 VAL 45 GLU 46 LYS 47 ALA 48 SER 49 LEU 50 CYS 51 CYS 52 PRO 53 PHE 54 CYS 55 ARG 56 ARG 57 ARG 58 VAL 59 SER 60 SER 61 TRP 62 THR 63 ARG 64 TYR 65 HIS 66 THR 67 ARG 68 ARG 69 ASN 70 SER 71 LEU 72 VAL 73 ASN 74 VAL 75 GLU 76 LEU 77 TRP 78 THR 79 ILE 80 ILE 81 GLN 82 LYS 83 HIS 84 TYR 85 PRO 86 ARG 87 GLU 88 CYS 89 LYS 90 LEU 91 ARG 92 ALA 93 SER 94 GLY 95 GLN 96 GLU 97 SER 98 GLU 99 GLU 100 VAL 101 ALA 102 ASP 103 ASP 104 TYR 105 GLN 106 PRO 107 VAL 108 ARG 109 LEU 110 LEU 111 SER 112 LYS 113 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Histone_H2A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Histone_H2A _Molecular_mass . _Mol_thiol_state unknown _Details 'ILV-H2A in mononucleosome' _Residue_count 123 _Mol_residue_sequence ; SGRGKGGKVKGKAKSRSNRA GLQFPVGRIHRLLRKGNYAE RVGAGAPVYLAAVMEYLAAE VLELAGNAARDNKKTRIIPR HLQLAIRNDEELNKLLSGVT IAQGGVLPNIQAVLLPKKTE KKA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 ARG 4 GLY 5 LYS 6 GLY 7 GLY 8 LYS 9 VAL 10 LYS 11 GLY 12 LYS 13 ALA 14 LYS 15 SER 16 ARG 17 SER 18 ASN 19 ARG 20 ALA 21 GLY 22 LEU 23 GLN 24 PHE 25 PRO 26 VAL 27 GLY 28 ARG 29 ILE 30 HIS 31 ARG 32 LEU 33 LEU 34 ARG 35 LYS 36 GLY 37 ASN 38 TYR 39 ALA 40 GLU 41 ARG 42 VAL 43 GLY 44 ALA 45 GLY 46 ALA 47 PRO 48 VAL 49 TYR 50 LEU 51 ALA 52 ALA 53 VAL 54 MET 55 GLU 56 TYR 57 LEU 58 ALA 59 ALA 60 GLU 61 VAL 62 LEU 63 GLU 64 LEU 65 ALA 66 GLY 67 ASN 68 ALA 69 ALA 70 ARG 71 ASP 72 ASN 73 LYS 74 LYS 75 THR 76 ARG 77 ILE 78 ILE 79 PRO 80 ARG 81 HIS 82 LEU 83 GLN 84 LEU 85 ALA 86 ILE 87 ARG 88 ASN 89 ASP 90 GLU 91 GLU 92 LEU 93 ASN 94 LYS 95 LEU 96 LEU 97 SER 98 GLY 99 VAL 100 THR 101 ILE 102 ALA 103 GLN 104 GLY 105 GLY 106 VAL 107 LEU 108 PRO 109 ASN 110 ILE 111 GLN 112 ALA 113 VAL 114 LEU 115 LEU 116 PRO 117 LYS 118 LYS 119 THR 120 GLU 121 LYS 122 LYS 123 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Histone_H2B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Histone_H2B _Molecular_mass . _Mol_thiol_state unknown _Details 'ILV-H2B in mononucleosome' _Residue_count 122 _Mol_residue_sequence ; PPKTSGKAAKKAGKAQKNIT KTDKKKKRKRKESYAIYIYK VLKQVHPDTGISSKAMSIMN SFVNDIFERIAAEASRLAHY NKRSTITSREIQTAVRLLLP GELAKHAVSEGTKAVTKYTS SK ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 PRO 3 LYS 4 THR 5 SER 6 GLY 7 LYS 8 ALA 9 ALA 10 LYS 11 LYS 12 ALA 13 GLY 14 LYS 15 ALA 16 GLN 17 LYS 18 ASN 19 ILE 20 THR 21 LYS 22 THR 23 ASP 24 LYS 25 LYS 26 LYS 27 LYS 28 ARG 29 LYS 30 ARG 31 LYS 32 GLU 33 SER 34 TYR 35 ALA 36 ILE 37 TYR 38 ILE 39 TYR 40 LYS 41 VAL 42 LEU 43 LYS 44 GLN 45 VAL 46 HIS 47 PRO 48 ASP 49 THR 50 GLY 51 ILE 52 SER 53 SER 54 LYS 55 ALA 56 MET 57 SER 58 ILE 59 MET 60 ASN 61 SER 62 PHE 63 VAL 64 ASN 65 ASP 66 ILE 67 PHE 68 GLU 69 ARG 70 ILE 71 ALA 72 ALA 73 GLU 74 ALA 75 SER 76 ARG 77 LEU 78 ALA 79 HIS 80 TYR 81 ASN 82 LYS 83 ARG 84 SER 85 THR 86 ILE 87 THR 88 SER 89 ARG 90 GLU 91 ILE 92 GLN 93 THR 94 ALA 95 VAL 96 ARG 97 LEU 98 LEU 99 LEU 100 PRO 101 GLY 102 GLU 103 LEU 104 ALA 105 LYS 106 HIS 107 ALA 108 VAL 109 SER 110 GLU 111 GLY 112 THR 113 LYS 114 ALA 115 VAL 116 THR 117 LYS 118 TYR 119 THR 120 SER 121 SER 122 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNF168_RING Human 9606 Eukaryota Metazoa Homo sapiens $Histone_H2A 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster $Histone_H2B 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $RNF168_RING 'recombinant technology' . Escherichia coli . . 'AA 1-113' $Histone_H2A 'recombinant technology' . Escherichia coli . . . $Histone_H2B 'recombinant technology' . Escherichia coli . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '30 mM TRIS pH*7.3 / 100 mM NaCl / 1 mM TCEP / 1 uM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Histone_H2A 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $Histone_H2B 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' TRIS 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' ZnCl2 1 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '30 mM TRIS pH*7.3 / 100 mM NaCl / 1 mM TCEP / 1 uM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Histone_H2A 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $Histone_H2B 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $RNF168_RING 5 uM 'natural abundance' TRIS 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' ZnCl2 1 uM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '30 mM TRIS pH*7.3 / 100 mM NaCl / 1 mM TCEP / 1 uM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Histone_H2A 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $Histone_H2B 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $RNF168_RING 12.5 uM 'natural abundance' TRIS 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' ZnCl2 1 uM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '30 mM TRIS pH*7.3 / 100 mM NaCl / 1 mM TCEP / 1 uM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Histone_H2A 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $Histone_H2B 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $RNF168_RING 25 uM 'natural abundance' TRIS 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' ZnCl2 1 uM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '30 mM TRIS pH*7.3 / 100 mM NaCl / 1 mM TCEP / 1 uM ZnCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Histone_H2A 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $Histone_H2B 25 uM '[ILV-H2A / ILV-H2B / 2D-H3 / 2D-H4]' $RNF168_RING 50 uM 'natural abundance' TRIS 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' ZnCl2 1 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 850 _Details 'TCI cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_methylTROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C methylTROSY' _Sample_label $sample_1 save_ save_2D_1H-13C_methylTROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C methylTROSY' _Sample_label $sample_2 save_ save_2D_1H-13C_methylTROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C methylTROSY' _Sample_label $sample_3 save_ save_2D_1H-13C_methylTROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C methylTROSY' _Sample_label $sample_4 save_ save_2D_1H-13C_methylTROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C methylTROSY' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH* 7.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 internal indirect . . . 0.25144953 water H 1 protons ppm 4.7 internal direct . . . 1.0 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_0_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2A' _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 9 9 VAL HG1 H 0.895 0.002 2 2 9 9 VAL HG2 H 0.870 0.002 2 3 9 9 VAL CG1 C 20.501 0.02 2 4 9 9 VAL CG2 C 20.985 0.02 2 5 22 22 LEU HD1 H 0.734 0.002 2 6 22 22 LEU CD1 C 26.884 0.02 2 7 29 29 ILE HD1 H 0.966 0.002 1 8 29 29 ILE CD1 C 13.731 0.02 1 9 32 32 LEU HD1 H 0.479 0.002 2 10 32 32 LEU HD2 H 0.760 0.002 2 11 32 32 LEU CD1 C 25.498 0.02 2 12 32 32 LEU CD2 C 21.983 0.02 2 13 33 33 LEU HD1 H 0.654 0.002 2 14 33 33 LEU HD2 H 0.392 0.002 2 15 33 33 LEU CD1 C 25.527 0.02 2 16 33 33 LEU CD2 C 22.956 0.02 2 17 42 42 VAL HG1 H 0.869 0.002 2 18 42 42 VAL HG2 H 0.956 0.002 2 19 42 42 VAL CG1 C 21.472 0.02 2 20 42 42 VAL CG2 C 22.246 0.02 2 21 48 48 VAL HG1 H 0.235 0.002 2 22 48 48 VAL HG2 H 0.689 0.002 2 23 48 48 VAL CG1 C 21.517 0.02 2 24 48 48 VAL CG2 C 22.393 0.02 2 25 50 50 LEU HD1 H 0.818 0.002 2 26 50 50 LEU HD2 H 0.616 0.002 2 27 50 50 LEU CD1 C 23.200 0.02 2 28 50 50 LEU CD2 C 27.392 0.02 2 29 53 53 VAL HG1 H 1.147 0.002 2 30 53 53 VAL HG2 H 0.874 0.002 2 31 53 53 VAL CG1 C 23.279 0.02 2 32 53 53 VAL CG2 C 21.040 0.02 2 33 57 57 LEU HD1 H 0.844 0.002 2 34 57 57 LEU HD2 H 0.901 0.002 2 35 57 57 LEU CD1 C 27.165 0.02 2 36 57 57 LEU CD2 C 23.557 0.02 2 37 62 62 LEU HD1 H 0.851 0.002 2 38 62 62 LEU HD2 H 0.813 0.002 2 39 62 62 LEU CD1 C 26.145 0.02 2 40 62 62 LEU CD2 C 21.584 0.02 2 41 64 64 LEU HD1 H 0.885 0.002 2 42 64 64 LEU HD2 H 0.926 0.002 2 43 64 64 LEU CD1 C 25.509 0.02 2 44 64 64 LEU CD2 C 22.006 0.02 2 45 77 77 ILE HD1 H 0.776 0.002 1 46 77 77 ILE CD1 C 15.545 0.02 1 47 78 78 ILE HD1 H 0.746 0.002 1 48 78 78 ILE CD1 C 13.431 0.02 1 49 82 82 LEU HD1 H 0.827 0.002 2 50 82 82 LEU HD2 H 0.648 0.002 2 51 82 82 LEU CD1 C 27.557 0.02 2 52 82 82 LEU CD2 C 23.961 0.02 2 53 84 84 LEU HD1 H 0.935 0.002 2 54 84 84 LEU HD2 H 0.814 0.002 2 55 84 84 LEU CD1 C 25.850 0.02 2 56 84 84 LEU CD2 C 21.666 0.02 2 57 86 86 ILE HD1 H 0.592 0.002 1 58 86 86 ILE CD1 C 13.405 0.02 1 59 92 92 LEU HD1 H 0.792 0.002 2 60 92 92 LEU HD2 H 0.758 0.002 2 61 92 92 LEU CD1 C 26.584 0.02 2 62 92 92 LEU CD2 C 22.560 0.02 2 63 95 95 LEU HD1 H 1.060 0.002 2 64 95 95 LEU HD2 H 1.019 0.002 2 65 95 95 LEU CD1 C 23.735 0.02 2 66 95 95 LEU CD2 C 26.284 0.02 2 67 96 96 LEU HD1 H 0.915 0.002 2 68 96 96 LEU HD2 H 1.137 0.002 2 69 96 96 LEU CD1 C 25.509 0.02 2 70 96 96 LEU CD2 C 23.314 0.02 2 71 99 99 VAL HG1 H -0.072 0.002 2 72 99 99 VAL HG2 H 0.671 0.002 2 73 99 99 VAL CG1 C 19.195 0.02 2 74 99 99 VAL CG2 C 20.773 0.02 2 75 101 101 ILE HD1 H 0.736 0.002 1 76 101 101 ILE CD1 C 11.659 0.02 1 77 106 106 VAL HG1 H 0.875 0.002 2 78 106 106 VAL HG2 H 0.920 0.002 2 79 106 106 VAL CG1 C 22.115 0.02 2 80 106 106 VAL CG2 C 17.881 0.02 2 81 107 107 LEU HD1 H 0.806 0.002 2 82 107 107 LEU HD2 H 0.803 0.002 2 83 107 107 LEU CD1 C 24.141 0.02 2 84 107 107 LEU CD2 C 24.913 0.02 2 85 110 110 ILE HD1 H 0.762 0.002 1 86 110 110 ILE CD1 C 13.475 0.02 1 87 113 113 VAL HG1 H 1.003 0.002 2 88 113 113 VAL HG2 H 0.982 0.002 2 89 113 113 VAL CG1 C 20.280 0.02 2 90 113 113 VAL CG2 C 20.332 0.02 2 91 114 114 LEU HD1 H 1.184 0.002 2 92 114 114 LEU HD2 H 0.978 0.002 2 93 114 114 LEU CD1 C 26.313 0.02 2 94 114 114 LEU CD2 C 22.493 0.02 2 95 115 115 LEU HD1 H 0.918 0.002 2 96 115 115 LEU HD2 H 0.862 0.002 2 97 115 115 LEU CD1 C 25.240 0.02 2 98 115 115 LEU CD2 C 22.959 0.02 2 stop_ save_ save_assigned_chem_shift_list_0_B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2B' _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 19 19 ILE HD1 H 0.804 0.002 1 2 19 19 ILE CD1 C 12.458 0.02 1 3 36 36 ILE HD1 H 0.743 0.002 1 4 36 36 ILE CD1 C 14.795 0.02 1 5 38 38 ILE HD1 H 0.918 0.002 1 6 38 38 ILE CD1 C 13.478 0.02 1 7 41 41 VAL HG1 H 0.996 0.002 2 8 41 41 VAL HG2 H 1.251 0.002 2 9 41 41 VAL CG1 C 21.604 0.02 2 10 41 41 VAL CG2 C 23.754 0.02 2 11 42 42 LEU HD1 H 0.892 0.002 2 12 42 42 LEU HD2 H 0.657 0.002 2 13 42 42 LEU CD1 C 23.538 0.02 2 14 42 42 LEU CD2 C 26.403 0.02 2 15 45 45 VAL HG1 H 0.838 0.002 2 16 45 45 VAL HG2 H 1.020 0.002 2 17 45 45 VAL CG1 C 21.397 0.02 2 18 45 45 VAL CG2 C 19.744 0.02 2 19 51 51 ILE HD1 H 0.653 0.002 1 20 51 51 ILE CD1 C 12.914 0.02 1 21 58 58 ILE HD1 H 0.924 0.002 1 22 58 58 ILE CD1 C 14.665 0.02 1 23 63 63 VAL HG1 H 0.502 0.002 2 24 63 63 VAL HG2 H 1.007 0.002 2 25 63 63 VAL CG1 C 22.967 0.02 2 26 63 63 VAL CG2 C 21.620 0.02 2 27 66 66 ILE HD1 H 0.491 0.002 1 28 66 66 ILE CD1 C 8.520 0.02 1 29 70 70 ILE HD1 H 0.573 0.002 1 30 70 70 ILE CD1 C 13.882 0.02 1 31 77 77 LEU HD1 H 0.554 0.002 2 32 77 77 LEU HD2 H 0.568 0.002 2 33 77 77 LEU CD1 C 27.226 0.02 2 34 77 77 LEU CD2 C 25.036 0.02 2 35 86 86 ILE HD1 H 0.635 0.002 1 36 86 86 ILE CD1 C 13.863 0.02 1 37 91 91 ILE HD1 H 0.268 0.002 1 38 91 91 ILE CD1 C 7.076 0.02 1 39 95 95 VAL HG1 H 1.018 0.002 2 40 95 95 VAL HG2 H 1.150 0.002 2 41 95 95 VAL CG1 C 23.311 0.02 2 42 95 95 VAL CG2 C 25.289 0.02 2 43 97 97 LEU HD1 H 0.393 0.002 2 44 97 97 LEU HD2 H 0.474 0.002 2 45 97 97 LEU CD1 C 26.211 0.02 2 46 97 97 LEU CD2 C 22.377 0.02 2 47 98 98 LEU HD1 H 0.759 0.002 2 48 98 98 LEU HD2 H 0.820 0.002 2 49 98 98 LEU CD1 C 26.362 0.02 2 50 98 98 LEU CD2 C 24.497 0.02 2 51 99 99 LEU HD1 H 0.878 0.002 2 52 99 99 LEU HD2 H 0.877 0.002 2 53 99 99 LEU CD1 C 25.433 0.02 2 54 99 99 LEU CD2 C 25.016 0.02 2 55 103 103 LEU HD1 H 0.935 0.002 2 56 103 103 LEU HD2 H 1.018 0.002 2 57 103 103 LEU CD1 C 25.850 0.02 2 58 103 103 LEU CD2 C 23.311 0.02 2 59 108 108 VAL HG1 H 0.887 0.002 2 60 108 108 VAL HG2 H 1.115 0.002 2 61 108 108 VAL CG1 C 20.481 0.02 2 62 108 108 VAL CG2 C 22.488 0.02 2 63 115 115 VAL HG1 H 1.104 0.002 2 64 115 115 VAL HG2 H 1.228 0.002 2 65 115 115 VAL CG1 C 22.185 0.02 2 66 115 115 VAL CG2 C 24.457 0.02 2 stop_ save_ save_assigned_chem_shift_list_1_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2A' _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 9 9 VAL HG1 H 0.890 0.002 2 2 9 9 VAL HG2 H 0.870 0.002 2 3 9 9 VAL CG1 C 20.466 0.02 2 4 9 9 VAL CG2 C 20.985 0.02 2 5 22 22 LEU HD1 H 0.725 0.002 2 6 22 22 LEU CD1 C 26.914 0.02 2 7 29 29 ILE HD1 H 0.967 0.002 1 8 29 29 ILE CD1 C 13.741 0.02 1 9 32 32 LEU HD1 H 0.483 0.002 2 10 32 32 LEU HD2 H 0.762 0.002 2 11 32 32 LEU CD1 C 25.508 0.02 2 12 32 32 LEU CD2 C 21.987 0.02 2 13 33 33 LEU HD1 H 0.651 0.002 2 14 33 33 LEU HD2 H 0.387 0.002 2 15 33 33 LEU CD1 C 25.509 0.02 2 16 33 33 LEU CD2 C 22.949 0.02 2 17 42 42 VAL HG1 H 0.869 0.002 2 18 42 42 VAL HG2 H 0.956 0.002 2 19 42 42 VAL CG1 C 21.472 0.02 2 20 42 42 VAL CG2 C 22.246 0.02 2 21 48 48 VAL HG1 H 0.251 0.002 2 22 48 48 VAL HG2 H 0.692 0.002 2 23 48 48 VAL CG1 C 21.625 0.02 2 24 48 48 VAL CG2 C 22.417 0.02 2 25 50 50 LEU HD1 H 0.788 0.002 2 26 50 50 LEU HD2 H 0.627 0.002 2 27 50 50 LEU CD1 C 23.183 0.02 2 28 50 50 LEU CD2 C 27.416 0.02 2 29 53 53 VAL HG1 H 1.162 0.002 2 30 53 53 VAL HG2 H 0.874 0.002 2 31 53 53 VAL CG1 C 23.220 0.02 2 32 53 53 VAL CG2 C 21.040 0.02 2 33 57 57 LEU HD1 H 0.852 0.002 2 34 57 57 LEU HD2 H 0.897 0.002 2 35 57 57 LEU CD1 C 27.131 0.02 2 36 57 57 LEU CD2 C 23.543 0.02 2 37 62 62 LEU HD1 H 0.851 0.002 2 38 62 62 LEU HD2 H 0.813 0.002 2 39 62 62 LEU CD1 C 26.145 0.02 2 40 62 62 LEU CD2 C 21.584 0.02 2 41 64 64 LEU HD1 H 0.885 0.002 2 42 64 64 LEU HD2 H 0.930 0.002 2 43 64 64 LEU CD1 C 25.509 0.02 2 44 64 64 LEU CD2 C 22.020 0.02 2 45 77 77 ILE HD1 H 0.768 0.002 1 46 77 77 ILE CD1 C 15.543 0.02 1 47 78 78 ILE HD1 H 0.746 0.002 1 48 78 78 ILE CD1 C 13.431 0.02 1 49 82 82 LEU HD1 H 0.813 0.002 2 50 82 82 LEU HD2 H 0.663 0.002 2 51 82 82 LEU CD1 C 27.598 0.02 2 52 82 82 LEU CD2 C 23.991 0.02 2 53 84 84 LEU HD1 H 0.941 0.002 2 54 84 84 LEU HD2 H 0.814 0.002 2 55 84 84 LEU CD1 C 25.826 0.02 2 56 84 84 LEU CD2 C 21.666 0.02 2 57 86 86 ILE HD1 H 0.596 0.002 1 58 86 86 ILE CD1 C 13.436 0.02 1 59 92 92 LEU HD1 H 0.792 0.002 2 60 92 92 LEU HD2 H 0.747 0.002 2 61 92 92 LEU CD1 C 26.584 0.02 2 62 92 92 LEU CD2 C 22.578 0.02 2 63 95 95 LEU HD1 H 1.063 0.002 2 64 95 95 LEU HD2 H 1.021 0.002 2 65 95 95 LEU CD1 C 23.727 0.02 2 66 95 95 LEU CD2 C 26.284 0.02 2 67 96 96 LEU HD1 H 0.915 0.002 2 68 96 96 LEU HD2 H 1.139 0.002 2 69 96 96 LEU CD1 C 25.509 0.02 2 70 96 96 LEU CD2 C 23.335 0.02 2 71 99 99 VAL HG1 H -0.078 0.002 2 72 99 99 VAL HG2 H 0.670 0.002 2 73 99 99 VAL CG1 C 19.252 0.02 2 74 99 99 VAL CG2 C 20.769 0.02 2 75 101 101 ILE HD1 H 0.738 0.002 1 76 101 101 ILE CD1 C 11.657 0.02 1 77 106 106 VAL HG1 H 0.874 0.002 2 78 106 106 VAL HG2 H 0.917 0.002 2 79 106 106 VAL CG1 C 22.120 0.02 2 80 106 106 VAL CG2 C 17.877 0.02 2 81 107 107 LEU HD1 H 0.805 0.002 2 82 107 107 LEU HD2 H 0.804 0.002 2 83 107 107 LEU CD1 C 24.140 0.02 2 84 107 107 LEU CD2 C 24.918 0.02 2 85 110 110 ILE HD1 H 0.762 0.002 1 86 110 110 ILE CD1 C 13.475 0.02 1 87 113 113 VAL HG1 H 1.005 0.002 2 88 113 113 VAL HG2 H 0.982 0.002 2 89 113 113 VAL CG1 C 20.280 0.02 2 90 113 113 VAL CG2 C 20.332 0.02 2 91 114 114 LEU HD1 H 1.185 0.002 2 92 114 114 LEU HD2 H 0.978 0.002 2 93 114 114 LEU CD1 C 26.325 0.02 2 94 114 114 LEU CD2 C 22.493 0.02 2 95 115 115 LEU HD1 H 0.917 0.002 2 96 115 115 LEU HD2 H 0.857 0.002 2 97 115 115 LEU CD1 C 25.240 0.02 2 98 115 115 LEU CD2 C 22.958 0.02 2 stop_ save_ save_assigned_chem_shift_list_1_B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2B' _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 19 19 ILE HD1 H 0.804 0.002 1 2 19 19 ILE CD1 C 12.458 0.02 1 3 36 36 ILE HD1 H 0.740 0.002 1 4 36 36 ILE CD1 C 14.826 0.02 1 5 38 38 ILE HD1 H 0.919 0.002 1 6 38 38 ILE CD1 C 13.477 0.02 1 7 41 41 VAL HG1 H 0.998 0.002 2 8 41 41 VAL HG2 H 1.253 0.002 2 9 41 41 VAL CG1 C 21.599 0.02 2 10 41 41 VAL CG2 C 23.741 0.02 2 11 42 42 LEU HD1 H 0.886 0.002 2 12 42 42 LEU HD2 H 0.651 0.002 2 13 42 42 LEU CD1 C 23.520 0.02 2 14 42 42 LEU CD2 C 26.420 0.02 2 15 45 45 VAL HG1 H 0.839 0.002 2 16 45 45 VAL HG2 H 1.025 0.002 2 17 45 45 VAL CG1 C 21.423 0.02 2 18 45 45 VAL CG2 C 19.754 0.02 2 19 51 51 ILE HD1 H 0.653 0.002 1 20 51 51 ILE CD1 C 12.918 0.02 1 21 58 58 ILE HD1 H 0.925 0.002 1 22 58 58 ILE CD1 C 14.669 0.02 1 23 63 63 VAL HG1 H 0.503 0.002 2 24 63 63 VAL HG2 H 1.007 0.002 2 25 63 63 VAL CG1 C 22.949 0.02 2 26 63 63 VAL CG2 C 21.641 0.02 2 27 66 66 ILE HD1 H 0.492 0.002 1 28 66 66 ILE CD1 C 8.517 0.02 1 29 70 70 ILE HD1 H 0.569 0.002 1 30 70 70 ILE CD1 C 13.874 0.02 1 31 77 77 LEU HD1 H 0.556 0.002 2 32 77 77 LEU HD2 H 0.567 0.002 2 33 77 77 LEU CD1 C 27.193 0.02 2 34 77 77 LEU CD2 C 25.057 0.02 2 35 86 86 ILE HD1 H 0.635 0.002 1 36 86 86 ILE CD1 C 13.865 0.02 1 37 91 91 ILE HD1 H 0.264 0.002 1 38 91 91 ILE CD1 C 7.084 0.02 1 39 95 95 VAL HG1 H 1.017 0.002 2 40 95 95 VAL HG2 H 1.149 0.002 2 41 95 95 VAL CG1 C 23.313 0.02 2 42 95 95 VAL CG2 C 25.320 0.02 2 43 97 97 LEU HD1 H 0.399 0.002 2 44 97 97 LEU HD2 H 0.471 0.002 2 45 97 97 LEU CD1 C 26.212 0.02 2 46 97 97 LEU CD2 C 22.378 0.02 2 47 98 98 LEU HD1 H 0.758 0.002 2 48 98 98 LEU HD2 H 0.819 0.002 2 49 98 98 LEU CD1 C 26.362 0.02 2 50 98 98 LEU CD2 C 24.498 0.02 2 51 99 99 LEU HD1 H 0.882 0.002 2 52 99 99 LEU HD2 H 0.877 0.002 2 53 99 99 LEU CD1 C 25.428 0.02 2 54 99 99 LEU CD2 C 25.039 0.02 2 55 103 103 LEU HD1 H 0.930 0.002 2 56 103 103 LEU HD2 H 1.014 0.002 2 57 103 103 LEU CD1 C 25.850 0.02 2 58 103 103 LEU CD2 C 23.302 0.02 2 59 108 108 VAL HG1 H 0.877 0.002 2 60 108 108 VAL HG2 H 1.115 0.002 2 61 108 108 VAL CG1 C 20.472 0.02 2 62 108 108 VAL CG2 C 22.488 0.02 2 63 115 115 VAL HG1 H 1.104 0.002 2 64 115 115 VAL HG2 H 1.231 0.002 2 65 115 115 VAL CG1 C 22.187 0.02 2 66 115 115 VAL CG2 C 24.474 0.02 2 stop_ save_ save_assigned_chem_shift_list_2_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2A' _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 9 9 VAL HG1 H 0.890 0.002 2 2 9 9 VAL HG2 H 0.870 0.002 2 3 9 9 VAL CG1 C 20.466 0.02 2 4 9 9 VAL CG2 C 20.985 0.02 2 5 22 22 LEU HD1 H 0.725 0.002 2 6 22 22 LEU CD1 C 26.914 0.02 2 7 29 29 ILE HD1 H 0.966 0.002 1 8 29 29 ILE CD1 C 13.731 0.02 1 9 32 32 LEU HD1 H 0.481 0.002 2 10 32 32 LEU HD2 H 0.762 0.002 2 11 32 32 LEU CD1 C 25.476 0.02 2 12 32 32 LEU CD2 C 21.987 0.02 2 13 33 33 LEU HD1 H 0.656 0.002 2 14 33 33 LEU HD2 H 0.387 0.002 2 15 33 33 LEU CD1 C 25.514 0.02 2 16 33 33 LEU CD2 C 22.966 0.02 2 17 42 42 VAL HG1 H 0.871 0.002 2 18 42 42 VAL HG2 H 0.956 0.002 2 19 42 42 VAL CG1 C 21.448 0.02 2 20 42 42 VAL CG2 C 22.246 0.02 2 21 48 48 VAL HG1 H 0.255 0.002 2 22 48 48 VAL HG2 H 0.681 0.002 2 23 48 48 VAL CG1 C 21.573 0.02 2 24 48 48 VAL CG2 C 22.450 0.02 2 25 50 50 LEU HD1 H 0.786 0.002 2 26 50 50 LEU HD2 H 0.618 0.002 2 27 50 50 LEU CD1 C 23.162 0.02 2 28 50 50 LEU CD2 C 27.383 0.02 2 29 53 53 VAL HG1 H 1.162 0.002 2 30 53 53 VAL HG2 H 0.874 0.002 2 31 53 53 VAL CG1 C 23.220 0.02 2 32 53 53 VAL CG2 C 21.040 0.02 2 33 57 57 LEU HD1 H 0.852 0.002 2 34 57 57 LEU HD2 H 0.902 0.002 2 35 57 57 LEU CD1 C 27.171 0.02 2 36 57 57 LEU CD2 C 23.536 0.02 2 37 62 62 LEU HD1 H 0.851 0.002 2 38 62 62 LEU HD2 H 0.813 0.002 2 39 62 62 LEU CD1 C 26.145 0.02 2 40 62 62 LEU CD2 C 21.584 0.02 2 41 64 64 LEU HD1 H 0.885 0.002 2 42 64 64 LEU HD2 H 0.934 0.002 2 43 64 64 LEU CD1 C 25.509 0.02 2 44 64 64 LEU CD2 C 22.052 0.02 2 45 77 77 ILE HD1 H 0.783 0.002 1 46 77 77 ILE CD1 C 15.562 0.02 1 47 78 78 ILE HD1 H 0.746 0.002 1 48 78 78 ILE CD1 C 13.431 0.02 1 49 82 82 LEU HD1 H 0.822 0.002 2 50 82 82 LEU HD2 H 0.656 0.002 2 51 82 82 LEU CD1 C 27.625 0.02 2 52 82 82 LEU CD2 C 24.046 0.02 2 53 84 84 LEU HD1 H 0.934 0.002 2 54 84 84 LEU HD2 H 0.814 0.002 2 55 84 84 LEU CD1 C 25.837 0.02 2 56 84 84 LEU CD2 C 21.666 0.02 2 57 86 86 ILE HD1 H 0.578 0.002 1 58 86 86 ILE CD1 C 13.447 0.02 1 59 92 92 LEU HD1 H 0.804 0.002 2 60 92 92 LEU HD2 H 0.757 0.002 2 61 92 92 LEU CD1 C 26.575 0.02 2 62 92 92 LEU CD2 C 22.653 0.02 2 63 95 95 LEU HD1 H 1.068 0.002 2 64 95 95 LEU HD2 H 1.022 0.002 2 65 95 95 LEU CD1 C 23.720 0.02 2 66 95 95 LEU CD2 C 26.312 0.02 2 67 96 96 LEU HD1 H 0.915 0.002 2 68 96 96 LEU HD2 H 1.137 0.002 2 69 96 96 LEU CD1 C 25.509 0.02 2 70 96 96 LEU CD2 C 23.324 0.02 2 71 99 99 VAL HG1 H -0.072 0.002 2 72 99 99 VAL HG2 H 0.671 0.002 2 73 99 99 VAL CG1 C 19.266 0.02 2 74 99 99 VAL CG2 C 20.772 0.02 2 75 101 101 ILE HD1 H 0.733 0.002 1 76 101 101 ILE CD1 C 11.653 0.02 1 77 106 106 VAL HG1 H 0.874 0.002 2 78 106 106 VAL HG2 H 0.920 0.002 2 79 106 106 VAL CG1 C 22.131 0.02 2 80 106 106 VAL CG2 C 17.890 0.02 2 81 107 107 LEU HD1 H 0.804 0.002 2 82 107 107 LEU HD2 H 0.803 0.002 2 83 107 107 LEU CD1 C 24.133 0.02 2 84 107 107 LEU CD2 C 24.917 0.02 2 85 110 110 ILE HD1 H 0.762 0.002 1 86 110 110 ILE CD1 C 13.475 0.02 1 87 113 113 VAL HG1 H 1.005 0.002 2 88 113 113 VAL HG2 H 0.982 0.002 2 89 113 113 VAL CG1 C 20.280 0.02 2 90 113 113 VAL CG2 C 20.332 0.02 2 91 114 114 LEU HD1 H 1.184 0.002 2 92 114 114 LEU HD2 H 0.978 0.002 2 93 114 114 LEU CD1 C 26.298 0.02 2 94 114 114 LEU CD2 C 22.493 0.02 2 95 115 115 LEU HD1 H 0.917 0.002 2 96 115 115 LEU HD2 H 0.859 0.002 2 97 115 115 LEU CD1 C 25.238 0.02 2 98 115 115 LEU CD2 C 22.960 0.02 2 stop_ save_ save_assigned_chem_shift_list_2_B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2B' _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 19 19 ILE HD1 H 0.805 0.002 1 2 19 19 ILE CD1 C 12.449 0.02 1 3 36 36 ILE HD1 H 0.728 0.002 1 4 36 36 ILE CD1 C 14.801 0.02 1 5 38 38 ILE HD1 H 0.920 0.002 1 6 38 38 ILE CD1 C 13.481 0.02 1 7 41 41 VAL HG1 H 0.998 0.002 2 8 41 41 VAL HG2 H 1.270 0.002 2 9 41 41 VAL CG1 C 21.540 0.02 2 10 41 41 VAL CG2 C 23.780 0.02 2 11 42 42 LEU HD1 H 0.894 0.002 2 12 42 42 LEU HD2 H 0.657 0.002 2 13 42 42 LEU CD1 C 23.512 0.02 2 14 42 42 LEU CD2 C 26.376 0.02 2 15 45 45 VAL HG1 H 0.838 0.002 2 16 45 45 VAL HG2 H 1.031 0.002 2 17 45 45 VAL CG1 C 21.480 0.02 2 18 45 45 VAL CG2 C 19.788 0.02 2 19 51 51 ILE HD1 H 0.656 0.002 1 20 51 51 ILE CD1 C 12.908 0.02 1 21 58 58 ILE HD1 H 0.927 0.002 1 22 58 58 ILE CD1 C 14.674 0.02 1 23 63 63 VAL HG1 H 0.502 0.002 2 24 63 63 VAL HG2 H 1.011 0.002 2 25 63 63 VAL CG1 C 22.951 0.02 2 26 63 63 VAL CG2 C 21.594 0.02 2 27 66 66 ILE HD1 H 0.492 0.002 1 28 66 66 ILE CD1 C 8.529 0.02 1 29 70 70 ILE HD1 H 0.568 0.002 1 30 70 70 ILE CD1 C 13.889 0.02 1 31 77 77 LEU HD1 H 0.562 0.002 2 32 77 77 LEU HD2 H 0.568 0.002 2 33 77 77 LEU CD1 C 27.222 0.02 2 34 77 77 LEU CD2 C 25.024 0.02 2 35 86 86 ILE HD1 H 0.635 0.002 1 36 86 86 ILE CD1 C 13.865 0.02 1 37 91 91 ILE HD1 H 0.265 0.002 1 38 91 91 ILE CD1 C 7.072 0.02 1 39 95 95 VAL HG1 H 1.017 0.002 2 40 95 95 VAL HG2 H 1.162 0.002 2 41 95 95 VAL CG1 C 23.313 0.02 2 42 95 95 VAL CG2 C 25.368 0.02 2 43 97 97 LEU HD1 H 0.376 0.002 2 44 97 97 LEU HD2 H 0.471 0.002 2 45 97 97 LEU CD1 C 26.222 0.02 2 46 97 97 LEU CD2 C 22.375 0.02 2 47 98 98 LEU HD1 H 0.756 0.002 2 48 98 98 LEU HD2 H 0.819 0.002 2 49 98 98 LEU CD1 C 26.366 0.02 2 50 98 98 LEU CD2 C 24.493 0.02 2 51 99 99 LEU HD1 H 0.882 0.002 2 52 99 99 LEU HD2 H 0.877 0.002 2 53 99 99 LEU CD1 C 25.428 0.02 2 54 99 99 LEU CD2 C 25.039 0.02 2 55 103 103 LEU HD1 H 0.928 0.002 2 56 103 103 LEU HD2 H 1.004 0.002 2 57 103 103 LEU CD1 C 25.855 0.02 2 58 103 103 LEU CD2 C 23.328 0.02 2 59 108 108 VAL HG1 H 0.877 0.002 2 60 108 108 VAL HG2 H 1.115 0.002 2 61 108 108 VAL CG1 C 20.472 0.02 2 62 108 108 VAL CG2 C 22.488 0.02 2 63 115 115 VAL HG1 H 1.104 0.002 2 64 115 115 VAL HG2 H 1.231 0.002 2 65 115 115 VAL CG1 C 22.198 0.02 2 66 115 115 VAL CG2 C 24.474 0.02 2 stop_ save_ save_assigned_chem_shift_list_3_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2A' _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 9 9 VAL HG1 H 0.890 0.002 2 2 9 9 VAL HG2 H 0.870 0.002 2 3 9 9 VAL CG1 C 20.466 0.02 2 4 9 9 VAL CG2 C 20.985 0.02 2 5 22 22 LEU HD1 H 0.726 0.002 2 6 22 22 LEU CD1 C 26.871 0.02 2 7 29 29 ILE HD1 H 0.971 0.002 1 8 29 29 ILE CD1 C 13.731 0.02 1 9 32 32 LEU HD1 H 0.481 0.002 2 10 32 32 LEU HD2 H 0.764 0.002 2 11 32 32 LEU CD1 C 25.476 0.02 2 12 32 32 LEU CD2 C 21.991 0.02 2 13 33 33 LEU HD1 H 0.656 0.002 2 14 33 33 LEU HD2 H 0.391 0.002 2 15 33 33 LEU CD1 C 25.514 0.02 2 16 33 33 LEU CD2 C 22.981 0.02 2 17 42 42 VAL HG1 H 0.877 0.002 2 18 42 42 VAL HG2 H 0.956 0.002 2 19 42 42 VAL CG1 C 21.533 0.02 2 20 42 42 VAL CG2 C 22.246 0.02 2 21 48 48 VAL HG1 H 0.232 0.002 2 22 48 48 VAL HG2 H 0.692 0.002 2 23 48 48 VAL CG1 C 21.566 0.02 2 24 48 48 VAL CG2 C 22.450 0.02 2 25 50 50 LEU HD1 H 0.806 0.002 2 26 50 50 LEU HD2 H 0.628 0.002 2 27 50 50 LEU CD1 C 23.189 0.02 2 28 50 50 LEU CD2 C 27.400 0.02 2 29 53 53 VAL HG1 H 1.162 0.002 2 30 53 53 VAL HG2 H 0.874 0.002 2 31 53 53 VAL CG1 C 23.220 0.02 2 32 53 53 VAL CG2 C 21.040 0.02 2 33 57 57 LEU HD1 H 0.857 0.002 2 34 57 57 LEU HD2 H 0.907 0.002 2 35 57 57 LEU CD1 C 27.175 0.02 2 36 57 57 LEU CD2 C 23.475 0.02 2 37 62 62 LEU HD1 H 0.851 0.002 2 38 62 62 LEU HD2 H 0.813 0.002 2 39 62 62 LEU CD1 C 26.145 0.02 2 40 62 62 LEU CD2 C 21.584 0.02 2 41 64 64 LEU HD1 H 0.885 0.002 2 42 64 64 LEU HD2 H 0.944 0.002 2 43 64 64 LEU CD1 C 25.509 0.02 2 44 64 64 LEU CD2 C 22.118 0.02 2 45 77 77 ILE HD1 H 0.768 0.002 1 46 77 77 ILE CD1 C 15.567 0.02 1 47 78 78 ILE HD1 H 0.746 0.002 1 48 78 78 ILE CD1 C 13.431 0.02 1 49 82 82 LEU HD1 H 0.832 0.002 2 50 82 82 LEU HD2 H 0.657 0.002 2 51 82 82 LEU CD1 C 27.583 0.02 2 52 82 82 LEU CD2 C 23.919 0.02 2 53 84 84 LEU HD1 H 0.940 0.002 2 54 84 84 LEU HD2 H 0.814 0.002 2 55 84 84 LEU CD1 C 25.819 0.02 2 56 84 84 LEU CD2 C 21.666 0.02 2 57 86 86 ILE HD1 H 0.615 0.002 1 58 86 86 ILE CD1 C 13.385 0.02 1 59 92 92 LEU HD1 H 0.804 0.002 2 60 92 92 LEU HD2 H 0.758 0.002 2 61 92 92 LEU CD1 C 26.575 0.02 2 62 92 92 LEU CD2 C 22.653 0.02 2 63 95 95 LEU HD1 H 1.062 0.002 2 64 95 95 LEU HD2 H 1.025 0.002 2 65 95 95 LEU CD1 C 23.691 0.02 2 66 95 95 LEU CD2 C 26.411 0.02 2 67 96 96 LEU HD1 H 0.915 0.002 2 68 96 96 LEU HD2 H 1.141 0.002 2 69 96 96 LEU CD1 C 25.509 0.02 2 70 96 96 LEU CD2 C 23.302 0.02 2 71 99 99 VAL HG1 H -0.065 0.002 2 72 99 99 VAL HG2 H 0.671 0.002 2 73 99 99 VAL CG1 C 19.243 0.02 2 74 99 99 VAL CG2 C 20.779 0.02 2 75 101 101 ILE HD1 H 0.739 0.002 1 76 101 101 ILE CD1 C 11.667 0.02 1 77 106 106 VAL HG1 H 0.878 0.002 2 78 106 106 VAL HG2 H 0.920 0.002 2 79 106 106 VAL CG1 C 22.115 0.02 2 80 106 106 VAL CG2 C 17.890 0.02 2 81 107 107 LEU HD1 H 0.807 0.002 2 82 107 107 LEU HD2 H 0.803 0.002 2 83 107 107 LEU CD1 C 24.125 0.02 2 84 107 107 LEU CD2 C 24.917 0.02 2 85 110 110 ILE HD1 H 0.762 0.002 1 86 110 110 ILE CD1 C 13.475 0.02 1 87 113 113 VAL HG1 H 1.005 0.002 2 88 113 113 VAL HG2 H 0.982 0.002 2 89 113 113 VAL CG1 C 20.279 0.02 2 90 113 113 VAL CG2 C 20.332 0.02 2 91 114 114 LEU HD1 H 1.187 0.002 2 92 114 114 LEU HD2 H 0.987 0.002 2 93 114 114 LEU CD1 C 26.324 0.02 2 94 114 114 LEU CD2 C 22.529 0.02 2 95 115 115 LEU HD1 H 0.917 0.002 2 96 115 115 LEU HD2 H 0.862 0.002 2 97 115 115 LEU CD1 C 25.238 0.02 2 98 115 115 LEU CD2 C 22.952 0.02 2 stop_ save_ save_assigned_chem_shift_list_3_B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2B' _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 19 19 ILE HD1 H 0.807 0.002 1 2 19 19 ILE CD1 C 12.449 0.02 1 3 36 36 ILE HD1 H 0.743 0.002 1 4 36 36 ILE CD1 C 14.803 0.02 1 5 38 38 ILE HD1 H 0.925 0.002 1 6 38 38 ILE CD1 C 13.478 0.02 1 7 41 41 VAL HG1 H 1.004 0.002 2 8 41 41 VAL HG2 H 1.270 0.002 2 9 41 41 VAL CG1 C 21.558 0.02 2 10 41 41 VAL CG2 C 23.780 0.02 2 11 42 42 LEU HD1 H 0.889 0.002 2 12 42 42 LEU HD2 H 0.653 0.002 2 13 42 42 LEU CD1 C 23.482 0.02 2 14 42 42 LEU CD2 C 26.382 0.02 2 15 45 45 VAL HG1 H 0.836 0.002 2 16 45 45 VAL HG2 H 1.052 0.002 2 17 45 45 VAL CG1 C 21.577 0.02 2 18 45 45 VAL CG2 C 19.916 0.02 2 19 51 51 ILE HD1 H 0.662 0.002 1 20 51 51 ILE CD1 C 12.944 0.02 1 21 58 58 ILE HD1 H 0.928 0.002 1 22 58 58 ILE CD1 C 14.690 0.02 1 23 63 63 VAL HG1 H 0.509 0.002 2 24 63 63 VAL HG2 H 1.015 0.002 2 25 63 63 VAL CG1 C 22.950 0.02 2 26 63 63 VAL CG2 C 21.594 0.02 2 27 66 66 ILE HD1 H 0.497 0.002 1 28 66 66 ILE CD1 C 8.561 0.02 1 29 70 70 ILE HD1 H 0.569 0.002 1 30 70 70 ILE CD1 C 13.892 0.02 1 31 77 77 LEU HD1 H 0.562 0.002 2 32 77 77 LEU HD2 H 0.568 0.002 2 33 77 77 LEU CD1 C 27.205 0.02 2 34 77 77 LEU CD2 C 25.024 0.02 2 35 86 86 ILE HD1 H 0.639 0.002 1 36 86 86 ILE CD1 C 13.869 0.02 1 37 91 91 ILE HD1 H 0.270 0.002 1 38 91 91 ILE CD1 C 7.072 0.02 1 39 95 95 VAL HG1 H 1.016 0.002 2 40 95 95 VAL HG2 H 1.157 0.002 2 41 95 95 VAL CG1 C 23.343 0.02 2 42 95 95 VAL CG2 C 25.396 0.02 2 43 97 97 LEU HD1 H 0.402 0.002 2 44 97 97 LEU HD2 H 0.479 0.002 2 45 97 97 LEU CD1 C 26.176 0.02 2 46 97 97 LEU CD2 C 22.373 0.02 2 47 98 98 LEU HD1 H 0.760 0.002 2 48 98 98 LEU HD2 H 0.822 0.002 2 49 98 98 LEU CD1 C 26.373 0.02 2 50 98 98 LEU CD2 C 24.498 0.02 2 51 99 99 LEU HD1 H 0.882 0.002 2 52 99 99 LEU HD2 H 0.877 0.002 2 53 99 99 LEU CD1 C 25.428 0.02 2 54 99 99 LEU CD2 C 25.039 0.02 2 55 103 103 LEU HD1 H 0.918 0.002 2 56 103 103 LEU HD2 H 0.977 0.002 2 57 103 103 LEU CD1 C 25.873 0.02 2 58 103 103 LEU CD2 C 23.465 0.02 2 59 108 108 VAL HG1 H 0.877 0.002 2 60 108 108 VAL HG2 H 1.115 0.002 2 61 108 108 VAL CG1 C 20.472 0.02 2 62 108 108 VAL CG2 C 22.488 0.02 2 63 115 115 VAL HG1 H 1.106 0.002 2 64 115 115 VAL HG2 H 1.231 0.002 2 65 115 115 VAL CG1 C 22.199 0.02 2 66 115 115 VAL CG2 C 24.446 0.02 2 stop_ save_ save_assigned_chem_shift_list_4_A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2A' _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 9 9 VAL HG1 H 0.890 0.002 2 2 9 9 VAL HG2 H 0.870 0.002 2 3 9 9 VAL CG1 C 20.466 0.02 2 4 9 9 VAL CG2 C 20.985 0.02 2 5 22 22 LEU HD1 H 0.739 0.002 2 6 22 22 LEU CD1 C 26.908 0.02 2 7 29 29 ILE HD1 H 0.970 0.002 1 8 29 29 ILE CD1 C 13.745 0.02 1 9 32 32 LEU HD1 H 0.483 0.002 2 10 32 32 LEU HD2 H 0.764 0.002 2 11 32 32 LEU CD1 C 25.483 0.02 2 12 32 32 LEU CD2 C 21.997 0.02 2 13 33 33 LEU HD1 H 0.656 0.002 2 14 33 33 LEU HD2 H 0.392 0.002 2 15 33 33 LEU CD1 C 25.437 0.02 2 16 33 33 LEU CD2 C 22.977 0.02 2 17 42 42 VAL HG1 H 0.886 0.002 2 18 42 42 VAL HG2 H 0.956 0.002 2 19 42 42 VAL CG1 C 21.508 0.02 2 20 42 42 VAL CG2 C 22.246 0.02 2 21 48 48 VAL HG1 H 0.255 0.002 2 22 48 48 VAL HG2 H 0.679 0.002 2 23 48 48 VAL CG1 C 21.573 0.02 2 24 48 48 VAL CG2 C 22.422 0.02 2 25 50 50 LEU HD1 H 0.822 0.002 2 26 50 50 LEU HD2 H 0.623 0.002 2 27 50 50 LEU CD1 C 23.377 0.02 2 28 50 50 LEU CD2 C 27.417 0.02 2 29 53 53 VAL HG1 H 1.159 0.002 2 30 53 53 VAL HG2 H 0.874 0.002 2 31 53 53 VAL CG1 C 23.262 0.02 2 32 53 53 VAL CG2 C 21.040 0.02 2 33 57 57 LEU HD1 H 0.837 0.002 2 34 57 57 LEU HD2 H 0.900 0.002 2 35 57 57 LEU CD1 C 27.189 0.02 2 36 57 57 LEU CD2 C 23.487 0.02 2 37 62 62 LEU HD1 H 0.851 0.002 2 38 62 62 LEU HD2 H 0.813 0.002 2 39 62 62 LEU CD1 C 26.145 0.02 2 40 62 62 LEU CD2 C 21.584 0.02 2 41 64 64 LEU HD1 H 0.885 0.002 2 42 64 64 LEU HD2 H 0.935 0.002 2 43 64 64 LEU CD1 C 25.509 0.02 2 44 64 64 LEU CD2 C 22.169 0.02 2 45 77 77 ILE HD1 H 0.780 0.002 1 46 77 77 ILE CD1 C 15.510 0.02 1 47 78 78 ILE HD1 H 0.746 0.002 1 48 78 78 ILE CD1 C 13.431 0.02 1 49 82 82 LEU HD1 H 0.822 0.002 2 50 82 82 LEU HD2 H 0.689 0.002 2 51 82 82 LEU CD1 C 27.625 0.02 2 52 82 82 LEU CD2 C 24.023 0.02 2 53 84 84 LEU HD1 H 0.941 0.002 2 54 84 84 LEU HD2 H 0.814 0.002 2 55 84 84 LEU CD1 C 25.803 0.02 2 56 84 84 LEU CD2 C 21.666 0.02 2 57 86 86 ILE HD1 H 0.582 0.002 1 58 86 86 ILE CD1 C 13.535 0.02 1 59 92 92 LEU HD1 H 0.804 0.002 2 60 92 92 LEU HD2 H 0.759 0.002 2 61 92 92 LEU CD1 C 26.575 0.02 2 62 92 92 LEU CD2 C 22.722 0.02 2 63 95 95 LEU HD1 H 1.065 0.002 2 64 95 95 LEU HD2 H 1.022 0.002 2 65 95 95 LEU CD1 C 23.647 0.02 2 66 95 95 LEU CD2 C 26.332 0.02 2 67 96 96 LEU HD1 H 0.915 0.002 2 68 96 96 LEU HD2 H 1.147 0.002 2 69 96 96 LEU CD1 C 25.509 0.02 2 70 96 96 LEU CD2 C 23.304 0.02 2 71 99 99 VAL HG1 H -0.067 0.002 2 72 99 99 VAL HG2 H 0.677 0.002 2 73 99 99 VAL CG1 C 19.228 0.02 2 74 99 99 VAL CG2 C 20.790 0.02 2 75 101 101 ILE HD1 H 0.733 0.002 1 76 101 101 ILE CD1 C 11.662 0.02 1 77 106 106 VAL HG1 H 0.874 0.002 2 78 106 106 VAL HG2 H 0.923 0.002 2 79 106 106 VAL CG1 C 22.127 0.02 2 80 106 106 VAL CG2 C 17.883 0.02 2 81 107 107 LEU HD1 H 0.805 0.002 2 82 107 107 LEU HD2 H 0.803 0.002 2 83 107 107 LEU CD1 C 24.121 0.02 2 84 107 107 LEU CD2 C 24.917 0.02 2 85 110 110 ILE HD1 H 0.762 0.002 1 86 110 110 ILE CD1 C 13.475 0.02 1 87 113 113 VAL HG1 H 1.005 0.002 2 88 113 113 VAL HG2 H 0.982 0.002 2 89 113 113 VAL CG1 C 20.280 0.02 2 90 113 113 VAL CG2 C 20.332 0.02 2 91 114 114 LEU HD1 H 1.186 0.002 2 92 114 114 LEU HD2 H 0.994 0.002 2 93 114 114 LEU CD1 C 26.339 0.02 2 94 114 114 LEU CD2 C 22.594 0.02 2 95 115 115 LEU HD1 H 0.917 0.002 2 96 115 115 LEU HD2 H 0.860 0.002 2 97 115 115 LEU CD1 C 25.238 0.02 2 98 115 115 LEU CD2 C 22.944 0.02 2 stop_ save_ save_assigned_chem_shift_list_4_B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C methylTROSY' stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Histone H2B' _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 19 19 ILE HD1 H 0.806 0.002 1 2 19 19 ILE CD1 C 12.448 0.02 1 3 36 36 ILE HD1 H 0.754 0.002 1 4 36 36 ILE CD1 C 14.752 0.02 1 5 38 38 ILE HD1 H 0.926 0.002 1 6 38 38 ILE CD1 C 13.498 0.02 1 7 41 41 VAL HG1 H 1.002 0.002 2 8 41 41 VAL HG2 H 1.248 0.002 2 9 41 41 VAL CG1 C 21.584 0.02 2 10 41 41 VAL CG2 C 23.792 0.02 2 11 42 42 LEU HD1 H 0.871 0.002 2 12 42 42 LEU HD2 H 0.653 0.002 2 13 42 42 LEU CD1 C 23.517 0.02 2 14 42 42 LEU CD2 C 26.432 0.02 2 15 45 45 VAL HG1 H 0.838 0.002 2 16 45 45 VAL HG2 H 1.070 0.002 2 17 45 45 VAL CG1 C 21.668 0.02 2 18 45 45 VAL CG2 C 20.093 0.02 2 19 51 51 ILE HD1 H 0.656 0.002 1 20 51 51 ILE CD1 C 12.904 0.02 1 21 58 58 ILE HD1 H 0.928 0.002 1 22 58 58 ILE CD1 C 14.722 0.02 1 23 63 63 VAL HG1 H 0.499 0.002 2 24 63 63 VAL HG2 H 1.012 0.002 2 25 63 63 VAL CG1 C 22.946 0.02 2 26 63 63 VAL CG2 C 21.606 0.02 2 27 66 66 ILE HD1 H 0.499 0.002 1 28 66 66 ILE CD1 C 8.579 0.02 1 29 70 70 ILE HD1 H 0.573 0.002 1 30 70 70 ILE CD1 C 13.869 0.02 1 31 77 77 LEU HD1 H 0.553 0.002 2 32 77 77 LEU HD2 H 0.566 0.002 2 33 77 77 LEU CD1 C 27.210 0.02 2 34 77 77 LEU CD2 C 25.031 0.02 2 35 86 86 ILE HD1 H 0.639 0.002 1 36 86 86 ILE CD1 C 13.860 0.02 1 37 91 91 ILE HD1 H 0.263 0.002 1 38 91 91 ILE CD1 C 7.067 0.02 1 39 95 95 VAL HG1 H 1.005 0.002 2 40 95 95 VAL HG2 H 1.164 0.002 2 41 95 95 VAL CG1 C 23.332 0.02 2 42 95 95 VAL CG2 C 25.359 0.02 2 43 97 97 LEU HD1 H 0.399 0.002 2 44 97 97 LEU HD2 H 0.476 0.002 2 45 97 97 LEU CD1 C 26.200 0.02 2 46 97 97 LEU CD2 C 22.377 0.02 2 47 98 98 LEU HD1 H 0.755 0.002 2 48 98 98 LEU HD2 H 0.819 0.002 2 49 98 98 LEU CD1 C 26.369 0.02 2 50 98 98 LEU CD2 C 24.492 0.02 2 51 99 99 LEU HD1 H 0.882 0.002 2 52 99 99 LEU HD2 H 0.877 0.002 2 53 99 99 LEU CD1 C 25.428 0.02 2 54 99 99 LEU CD2 C 25.039 0.02 2 55 103 103 LEU HD1 H 0.911 0.002 2 56 103 103 LEU HD2 H 0.947 0.002 2 57 103 103 LEU CD1 C 25.870 0.02 2 58 103 103 LEU CD2 C 23.453 0.02 2 59 108 108 VAL HG1 H 0.877 0.002 2 60 108 108 VAL HG2 H 1.115 0.002 2 61 108 108 VAL CG1 C 20.472 0.02 2 62 108 108 VAL CG2 C 22.488 0.02 2 63 115 115 VAL HG1 H 1.106 0.002 2 64 115 115 VAL HG2 H 1.225 0.002 2 65 115 115 VAL CG1 C 22.210 0.02 2 66 115 115 VAL CG2 C 24.440 0.02 2 stop_ save_