data_16510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the first PHD finger of autoimmune regulator in complex with non-modified histone H3 tail reveals the antagonistic role of H3R2 methylation ; _BMRB_accession_number 16510 _BMRB_flat_file_name bmr16510.str _Entry_type new _Submission_date 2009-09-23 _Accession_date 2009-09-23 _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 Chignola Francesca . . 2 Gaetani Massimiliano . . 3 Rebane Ana . . 4 Org Tonis . . 5 Mollica Luca . . 6 Zucchelli Chiara . . 7 Spitaleri Andrea . . 8 Mannella Valeria . . 9 Peterson Part . . 10 Musco Giovanna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 243 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2009-10-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6374 'free AIRE-PHD1' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of the first PHD finger of autoimmune regulator in complex with non-modified histone H3 tail reveals the antagonistic role of H3R2 methylation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19293276 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chignola Francesca . . 2 Gaetani Massimiliano . . 3 Rebane Ana . . 4 Org Tonis . . 5 Mollica Luca . . 6 Zucchelli Chiara . . 7 Spitaleri Andrea . . 8 Mannella Valeria . . 9 Peterson Part . . 10 Musco Giovanna . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 37 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2951 _Page_last 2961 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'first PHD finger/non-modified histone H3 tail complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'first PHD finger' $entity_1 'histone H3 tail' $entity_2 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'first PHD finger' _Molecular_mass 7145.130 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GAMAQKNEDECAVCRDGGEL ICCDGCPRAFHLACLSPPLR EIPSGTWRCSSCLQATVQEV QPRAEE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ALA 5 GLN 6 LYS 7 ASN 8 GLU 9 ASP 10 GLU 11 CYS 12 ALA 13 VAL 14 CYS 15 ARG 16 ASP 17 GLY 18 GLY 19 GLU 20 LEU 21 ILE 22 CYS 23 CYS 24 ASP 25 GLY 26 CYS 27 PRO 28 ARG 29 ALA 30 PHE 31 HIS 32 LEU 33 ALA 34 CYS 35 LEU 36 SER 37 PRO 38 PRO 39 LEU 40 ARG 41 GLU 42 ILE 43 PRO 44 SER 45 GLY 46 THR 47 TRP 48 ARG 49 CYS 50 SER 51 SER 52 CYS 53 LEU 54 GLN 55 ALA 56 THR 57 VAL 58 GLN 59 GLU 60 VAL 61 GLN 62 PRO 63 ARG 64 ALA 65 GLU 66 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 1XWH "Nmr Structure Of The First Phd Finger Of Autoimmune Regulator Protein (Aire1): Insights Into Apeced" 100.00 66 100.00 100.00 3.66e-39 PDB 2KE1 "Molecular Basis Of Non-Modified Histone H3 Tail Recognition By The First Phd Finger Of Autoimmune Regulator" 100.00 66 100.00 100.00 3.66e-39 DBJ BAA23989 "AIRE-2 [Homo sapiens]" 93.94 348 100.00 100.00 7.82e-34 DBJ BAA23991 "AIRE-2 [Homo sapiens]" 93.94 348 100.00 100.00 7.82e-34 GB AAI37269 "AIRE protein [Homo sapiens]" 93.94 348 100.00 100.00 7.82e-34 GB AAI37271 "AIRE protein [Homo sapiens]" 93.94 348 100.00 100.00 7.82e-34 GB AIC54015 "AIRE, partial [synthetic construct]" 93.94 348 100.00 100.00 7.82e-34 GB EAX09443 "hCG401300, isoform CRA_c [Homo sapiens]" 93.94 348 100.00 100.00 7.82e-34 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'histone H3 tail' _Molecular_mass 1150.343 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ARTKQTARKS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 69 ALA 2 70 ARG 3 71 THR 4 72 LYS 5 73 GLN 6 74 THR 7 75 ALA 8 76 ARG 9 77 LYS 10 78 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'first PHD finger' 11 CYS SG 'ZINC ION_1' . ZN ZN single disulfide 'first PHD finger' 14 CYS SG 'ZINC ION_1' . ZN ZN single disulfide 'first PHD finger' 23 CYS SG 'ZINC ION_1' . ZN ZN single disulfide 'first PHD finger' 26 CYS SG 'ZINC ION_1' . ZN ZN single disulfide 'first PHD finger' 34 CYS SG 'ZINC ION_1' . ZN ZN single disulfide 'first PHD finger' 49 CYS SG 'ZINC ION_1' . ZN ZN single disulfide 'first PHD finger' 52 CYS SG 'ZINC ION_1' . ZN ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa . . $entity_2 . . . . . . 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' . . . BL21DE3 'modified pET24d' $entity_2 'chemical synthesis' . . . . . $ZN '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.1 0.5 '[U-99% 13C; U-99% 15N]' $entity_2 . mM 0.3 1.5 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' DTT 5 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 $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 295 . K pH 6.3 . pH pressure 1 . atm 'ionic strength' 0.15 . M 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_aire-phd1_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ARIA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $Sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'first PHD finger' _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 2 2 ALA HA H 4.271 0.022 1 2 2 2 ALA HB H 1.341 0.007 1 3 2 2 ALA C C 177.708 0.000 1 4 2 2 ALA CA C 52.378 0.000 1 5 2 2 ALA CB C 19.125 0.000 1 6 3 3 MET H H 8.425 0.053 1 7 3 3 MET HA H 4.405 0.009 1 8 3 3 MET HB2 H 2.008 0.020 2 9 3 3 MET HB3 H 2.003 0.017 2 10 3 3 MET HG2 H 2.583 0.010 2 11 3 3 MET HG3 H 2.534 0.000 2 12 3 3 MET C C 175.822 0.000 1 13 3 3 MET CA C 55.473 0.090 1 14 3 3 MET CB C 32.848 0.840 1 15 3 3 MET CG C 32.399 0.000 1 16 3 3 MET N N 120.166 0.153 1 17 4 4 ALA H H 8.326 0.002 1 18 4 4 ALA HA H 4.242 0.014 1 19 4 4 ALA HB H 1.327 0.015 1 20 4 4 ALA C C 177.322 0.000 1 21 4 4 ALA CA C 52.378 0.000 1 22 4 4 ALA CB C 19.125 0.000 1 23 4 4 ALA N N 125.892 0.093 1 24 5 5 GLN H H 8.222 0.017 1 25 5 5 GLN HA H 4.153 0.018 1 26 5 5 GLN HB2 H 1.940 0.016 2 27 5 5 GLN HB3 H 1.934 0.012 2 28 5 5 GLN HE21 H 7.386 0.007 1 29 5 5 GLN HE22 H 6.731 0.007 1 30 5 5 GLN HG2 H 2.256 0.014 2 31 5 5 GLN HG3 H 2.234 0.017 2 32 5 5 GLN C C 175.177 0.000 1 33 5 5 GLN CA C 55.698 0.217 1 34 5 5 GLN CB C 29.275 0.000 1 35 5 5 GLN CG C 33.601 0.075 1 36 5 5 GLN N N 120.230 0.087 1 37 5 5 GLN NE2 N 112.499 0.048 1 38 6 6 LYS H H 8.259 0.022 1 39 6 6 LYS HA H 4.357 0.013 1 40 6 6 LYS HB2 H 1.730 0.027 2 41 6 6 LYS HB3 H 1.669 0.021 2 42 6 6 LYS HD2 H 1.628 0.024 2 43 6 6 LYS HD3 H 1.629 0.022 2 44 6 6 LYS HE2 H 2.941 0.012 2 45 6 6 LYS HE3 H 2.939 0.011 2 46 6 6 LYS HG2 H 1.357 0.016 2 47 6 6 LYS HG3 H 1.351 0.019 2 48 6 6 LYS C C 175.907 0.000 1 49 6 6 LYS CA C 56.152 0.077 1 50 6 6 LYS CB C 33.289 0.162 1 51 6 6 LYS CD C 29.144 0.184 1 52 6 6 LYS CE C 42.028 0.074 1 53 6 6 LYS CG C 24.545 0.071 1 54 6 6 LYS N N 123.638 0.076 1 55 7 7 ASN H H 8.190 0.005 1 56 7 7 ASN HA H 5.275 0.013 1 57 7 7 ASN HB2 H 2.557 0.011 2 58 7 7 ASN HB3 H 2.344 0.020 2 59 7 7 ASN HD21 H 7.513 0.008 1 60 7 7 ASN HD22 H 6.865 0.001 1 61 7 7 ASN C C 175.377 0.000 1 62 7 7 ASN CA C 53.710 0.093 1 63 7 7 ASN CB C 42.980 0.078 1 64 7 7 ASN N N 118.641 0.132 1 65 7 7 ASN ND2 N 112.783 0.080 1 66 8 8 GLU H H 9.042 0.009 1 67 8 8 GLU HA H 3.989 0.008 1 68 8 8 GLU HB2 H 2.112 0.028 2 69 8 8 GLU HB3 H 2.078 0.013 2 70 8 8 GLU HG2 H 2.371 0.011 2 71 8 8 GLU HG3 H 2.296 0.049 2 72 8 8 GLU C C 175.587 0.000 1 73 8 8 GLU CA C 56.861 0.116 1 74 8 8 GLU CB C 31.142 0.060 1 75 8 8 GLU CG C 37.455 0.052 1 76 8 8 GLU N N 119.788 0.063 1 77 9 9 ASP H H 8.461 0.008 1 78 9 9 ASP HA H 4.490 0.018 1 79 9 9 ASP HB2 H 2.907 0.012 2 80 9 9 ASP HB3 H 2.377 0.008 2 81 9 9 ASP C C 174.190 0.000 1 82 9 9 ASP CA C 54.356 0.059 1 83 9 9 ASP CB C 41.879 0.105 1 84 9 9 ASP N N 116.364 0.090 1 85 10 10 GLU H H 6.969 0.012 1 86 10 10 GLU HA H 4.084 0.017 1 87 10 10 GLU HB2 H 1.454 0.026 2 88 10 10 GLU HB3 H 1.412 0.018 2 89 10 10 GLU HG2 H 1.902 0.007 2 90 10 10 GLU HG3 H 1.718 0.006 2 91 10 10 GLU C C 171.930 0.000 1 92 10 10 GLU CA C 53.633 0.142 1 93 10 10 GLU CB C 32.621 0.125 1 94 10 10 GLU CG C 34.965 0.200 1 95 10 10 GLU N N 116.028 0.079 1 96 11 11 CYS H H 8.197 0.016 1 97 11 11 CYS HA H 4.061 0.027 1 98 11 11 CYS HB2 H 3.321 0.013 2 99 11 11 CYS HB3 H 1.936 0.017 2 100 11 11 CYS C C 177.575 0.000 1 101 11 11 CYS CA C 57.402 0.072 1 102 11 11 CYS CB C 31.391 0.096 1 103 11 11 CYS N N 122.053 0.083 1 104 12 12 ALA H H 8.872 0.009 1 105 12 12 ALA HA H 3.956 0.030 1 106 12 12 ALA HB H 1.254 0.027 1 107 12 12 ALA C C 178.193 0.000 1 108 12 12 ALA CA C 54.626 0.077 1 109 12 12 ALA CB C 18.814 0.087 1 110 12 12 ALA N N 132.681 0.066 1 111 13 13 VAL H H 8.960 0.016 1 112 13 13 VAL HA H 4.012 0.022 1 113 13 13 VAL HB H 2.321 0.011 1 114 13 13 VAL HG1 H 1.096 0.012 2 115 13 13 VAL HG2 H 1.305 0.011 2 116 13 13 VAL C C 176.920 0.000 1 117 13 13 VAL CA C 65.282 0.097 1 118 13 13 VAL CB C 33.256 0.068 1 119 13 13 VAL CG1 C 20.457 0.106 2 120 13 13 VAL CG2 C 21.444 0.106 2 121 13 13 VAL N N 119.548 0.164 1 122 14 14 CYS H H 8.009 0.010 1 123 14 14 CYS HA H 4.886 0.008 1 124 14 14 CYS HB2 H 3.303 0.008 2 125 14 14 CYS HB3 H 2.905 0.014 2 126 14 14 CYS C C 175.968 0.000 1 127 14 14 CYS CA C 59.182 0.142 1 128 14 14 CYS CB C 31.116 0.072 1 129 14 14 CYS N N 117.099 0.067 1 130 15 15 ARG H H 8.056 0.009 1 131 15 15 ARG HA H 3.993 0.015 1 132 15 15 ARG HB2 H 2.111 0.020 2 133 15 15 ARG HB3 H 1.975 0.014 2 134 15 15 ARG HD2 H 3.097 0.013 1 135 15 15 ARG HD3 H 3.097 0.013 1 136 15 15 ARG HG2 H 1.577 0.014 2 137 15 15 ARG HG3 H 1.374 0.015 2 138 15 15 ARG C C 176.054 0.000 1 139 15 15 ARG CA C 56.829 0.089 1 140 15 15 ARG CB C 25.740 0.079 1 141 15 15 ARG CD C 42.328 0.091 1 142 15 15 ARG CG C 26.440 0.087 1 143 15 15 ARG N N 117.025 0.109 1 144 16 16 ASP H H 8.156 0.005 1 145 16 16 ASP HA H 5.285 0.009 1 146 16 16 ASP HB2 H 2.921 0.012 2 147 16 16 ASP HB3 H 2.739 0.011 2 148 16 16 ASP C C 177.426 0.000 1 149 16 16 ASP CA C 51.763 0.082 1 150 16 16 ASP CB C 44.221 0.154 1 151 16 16 ASP N N 118.971 0.105 1 152 17 17 GLY H H 9.088 0.009 1 153 17 17 GLY HA2 H 4.115 0.017 2 154 17 17 GLY HA3 H 3.878 0.016 2 155 17 17 GLY C C 172.564 0.000 1 156 17 17 GLY CA C 43.946 0.076 1 157 17 17 GLY N N 108.736 0.077 1 158 18 18 GLY H H 7.730 0.011 1 159 18 18 GLY HA2 H 4.575 0.011 2 160 18 18 GLY HA3 H 3.726 0.025 2 161 18 18 GLY C C 171.854 0.000 1 162 18 18 GLY CA C 43.966 0.076 1 163 18 18 GLY N N 110.312 0.086 1 164 19 19 GLU H H 8.757 0.018 1 165 19 19 GLU HA H 4.618 0.018 1 166 19 19 GLU HB2 H 2.083 0.025 2 167 19 19 GLU HB3 H 2.034 0.011 2 168 19 19 GLU HG2 H 2.065 0.028 2 169 19 19 GLU HG3 H 1.975 0.044 2 170 19 19 GLU C C 175.078 0.000 1 171 19 19 GLU CA C 56.441 0.128 1 172 19 19 GLU CB C 29.887 0.087 1 173 19 19 GLU CG C 36.445 0.071 1 174 19 19 GLU N N 125.258 0.064 1 175 20 20 LEU H H 8.829 0.009 1 176 20 20 LEU HA H 4.848 0.018 1 177 20 20 LEU HB2 H 1.236 0.013 2 178 20 20 LEU HB3 H 1.005 0.023 2 179 20 20 LEU HD1 H 0.191 0.017 2 180 20 20 LEU HD2 H -0.208 0.013 2 181 20 20 LEU HG H 1.254 0.012 1 182 20 20 LEU C C 176.527 0.000 1 183 20 20 LEU CA C 52.579 0.160 1 184 20 20 LEU CB C 44.869 0.088 1 185 20 20 LEU CD1 C 26.092 0.149 2 186 20 20 LEU CD2 C 22.650 0.071 2 187 20 20 LEU CG C 25.685 0.126 1 188 20 20 LEU N N 127.072 0.067 1 189 21 21 ILE H H 9.462 0.011 1 190 21 21 ILE HA H 4.716 0.016 1 191 21 21 ILE HB H 1.154 0.015 1 192 21 21 ILE HD1 H -0.426 0.010 1 193 21 21 ILE HG12 H 1.134 0.011 2 194 21 21 ILE HG13 H 0.619 0.018 2 195 21 21 ILE HG2 H 0.350 0.015 1 196 21 21 ILE C C 174.421 0.000 1 197 21 21 ILE CA C 59.710 0.026 1 198 21 21 ILE CB C 40.483 0.086 1 199 21 21 ILE CD1 C 13.907 0.084 1 200 21 21 ILE CG1 C 28.314 0.087 1 201 21 21 ILE CG2 C 15.407 0.108 1 202 21 21 ILE N N 120.110 0.130 1 203 22 22 CYS H H 8.045 0.008 1 204 22 22 CYS HA H 4.509 0.009 1 205 22 22 CYS HB2 H 2.661 0.018 2 206 22 22 CYS HB3 H 2.629 0.024 2 207 22 22 CYS CA C 58.705 0.080 1 208 22 22 CYS CB C 30.070 0.161 1 209 22 22 CYS N N 123.296 0.075 1 210 23 23 CYS H H 8.571 0.009 1 211 23 23 CYS HA H 4.789 0.014 1 212 23 23 CYS HB2 H 3.790 0.014 2 213 23 23 CYS HB3 H 2.849 0.016 2 214 23 23 CYS C C 176.360 0.000 1 215 23 23 CYS CA C 61.680 0.000 1 216 23 23 CYS CB C 30.195 0.081 1 217 23 23 CYS N N 125.883 0.045 1 218 24 24 ASP H H 9.121 0.012 1 219 24 24 ASP HA H 4.950 0.012 1 220 24 24 ASP HB2 H 2.879 0.022 2 221 24 24 ASP HB3 H 2.565 0.019 2 222 24 24 ASP C C 176.486 0.000 1 223 24 24 ASP CA C 56.382 0.237 1 224 24 24 ASP CB C 41.738 0.075 1 225 24 24 ASP N N 125.234 0.081 1 226 25 25 GLY H H 10.880 0.005 1 227 25 25 GLY HA2 H 4.353 0.007 2 228 25 25 GLY HA3 H 3.965 0.010 2 229 25 25 GLY C C 172.117 0.000 1 230 25 25 GLY CA C 45.559 0.070 1 231 25 25 GLY N N 116.622 0.043 1 232 26 26 CYS H H 8.089 0.006 1 233 26 26 CYS HA H 4.879 0.005 1 234 26 26 CYS HB2 H 3.136 0.012 2 235 26 26 CYS HB3 H 2.642 0.015 2 236 26 26 CYS CA C 57.740 0.078 1 237 26 26 CYS CB C 30.472 0.082 1 238 26 26 CYS N N 124.926 0.109 1 239 27 27 PRO HA H 4.743 0.005 1 240 27 27 PRO HB2 H 2.411 0.030 2 241 27 27 PRO HB3 H 1.934 0.013 2 242 27 27 PRO HD2 H 3.725 0.009 2 243 27 27 PRO HD3 H 3.471 0.019 2 244 27 27 PRO HG2 H 1.908 0.000 1 245 27 27 PRO HG3 H 1.908 0.000 1 246 27 27 PRO C C 177.233 0.000 1 247 27 27 PRO CA C 63.900 0.000 1 248 27 27 PRO CB C 32.950 0.071 1 249 27 27 PRO CD C 50.843 0.092 1 250 28 28 ARG H H 8.965 0.021 1 251 28 28 ARG HA H 4.013 0.047 1 252 28 28 ARG HB2 H 1.864 0.017 2 253 28 28 ARG HB3 H 1.416 0.019 2 254 28 28 ARG HD2 H 3.476 0.012 2 255 28 28 ARG HD3 H 3.108 0.016 2 256 28 28 ARG HG2 H 2.065 0.014 2 257 28 28 ARG HG3 H 1.637 0.013 2 258 28 28 ARG C C 174.497 0.000 1 259 28 28 ARG CA C 58.724 0.167 1 260 28 28 ARG CB C 32.360 0.075 1 261 28 28 ARG CD C 44.543 0.075 1 262 28 28 ARG CG C 29.888 0.132 1 263 28 28 ARG N N 121.163 0.131 1 264 29 29 ALA H H 8.895 0.027 1 265 29 29 ALA HA H 5.304 0.016 1 266 29 29 ALA HB H 1.044 0.018 1 267 29 29 ALA C C 175.274 0.000 1 268 29 29 ALA CA C 50.537 0.072 1 269 29 29 ALA CB C 23.578 0.075 1 270 29 29 ALA N N 124.292 0.072 1 271 30 30 PHE H H 8.819 0.018 1 272 30 30 PHE HA H 5.646 0.018 1 273 30 30 PHE HB2 H 3.056 0.014 2 274 30 30 PHE HB3 H 2.371 0.015 2 275 30 30 PHE HD1 H 7.235 0.025 3 276 30 30 PHE HD2 H 7.235 0.025 3 277 30 30 PHE HE1 H 7.247 0.031 3 278 30 30 PHE HE2 H 7.247 0.031 3 279 30 30 PHE HZ H 7.356 0.033 1 280 30 30 PHE C C 176.756 0.000 1 281 30 30 PHE CA C 56.810 0.097 1 282 30 30 PHE CB C 45.183 0.092 1 283 30 30 PHE CD1 C 132.482 0.094 3 284 30 30 PHE CD2 C 132.482 0.094 3 285 30 30 PHE CZ C 129.781 0.165 1 286 30 30 PHE N N 113.433 0.085 1 287 31 31 HIS H H 8.833 0.008 1 288 31 31 HIS HA H 4.934 0.012 1 289 31 31 HIS HB2 H 3.623 0.033 2 290 31 31 HIS HB3 H 3.550 0.025 2 291 31 31 HIS HD2 H 7.405 0.024 1 292 31 31 HIS HE1 H 7.297 0.030 1 293 31 31 HIS HE2 H 11.328 0.021 1 294 31 31 HIS C C 177.655 0.000 1 295 31 31 HIS CA C 58.388 0.069 1 296 31 31 HIS CB C 30.518 0.073 1 297 31 31 HIS CD2 C 118.827 0.117 1 298 31 31 HIS CE1 C 139.043 0.056 1 299 31 31 HIS N N 121.205 0.065 1 300 32 32 LEU H H 9.053 0.010 1 301 32 32 LEU HA H 3.801 0.021 1 302 32 32 LEU HB2 H 1.793 0.012 2 303 32 32 LEU HB3 H 1.525 0.011 2 304 32 32 LEU HD1 H 0.604 0.026 2 305 32 32 LEU HD2 H 0.501 0.015 2 306 32 32 LEU HG H 1.592 0.026 1 307 32 32 LEU C C 179.524 0.000 1 308 32 32 LEU CA C 59.304 0.071 1 309 32 32 LEU CB C 40.131 0.113 1 310 32 32 LEU CD1 C 24.792 0.131 2 311 32 32 LEU CD2 C 23.277 0.106 2 312 32 32 LEU CG C 28.093 0.053 1 313 32 32 LEU N N 124.717 0.082 1 314 33 33 ALA H H 8.323 0.007 1 315 33 33 ALA HA H 4.303 0.010 1 316 33 33 ALA HB H 1.446 0.011 1 317 33 33 ALA C C 178.430 0.000 1 318 33 33 ALA CA C 52.991 0.320 1 319 33 33 ALA CB C 18.685 0.113 1 320 33 33 ALA N N 114.356 0.080 1 321 34 34 CYS H H 7.565 0.008 1 322 34 34 CYS HA H 4.354 0.017 1 323 34 34 CYS HB2 H 3.296 0.011 2 324 34 34 CYS HB3 H 3.044 0.020 2 325 34 34 CYS C C 175.111 0.000 1 326 34 34 CYS CA C 61.308 0.075 1 327 34 34 CYS CB C 30.803 0.071 1 328 34 34 CYS N N 115.498 0.050 1 329 35 35 LEU H H 6.725 0.029 1 330 35 35 LEU HA H 4.068 0.016 1 331 35 35 LEU HB2 H 1.825 0.024 2 332 35 35 LEU HB3 H 1.369 0.017 2 333 35 35 LEU HD1 H 0.744 0.013 2 334 35 35 LEU HD2 H 0.438 0.016 2 335 35 35 LEU HG H 1.803 0.022 1 336 35 35 LEU C C 175.050 0.000 1 337 35 35 LEU CA C 55.168 0.096 1 338 35 35 LEU CB C 43.927 0.091 1 339 35 35 LEU CD1 C 26.751 0.092 2 340 35 35 LEU CD2 C 23.550 0.095 2 341 35 35 LEU CG C 27.006 0.085 1 342 35 35 LEU N N 120.664 0.065 1 343 36 36 SER H H 7.941 0.004 1 344 36 36 SER HA H 4.737 0.007 1 345 36 36 SER HB2 H 3.737 0.009 2 346 36 36 SER HB3 H 3.609 0.005 2 347 36 36 SER CA C 54.265 0.053 1 348 36 36 SER CB C 64.620 0.070 1 349 36 36 SER N N 113.346 0.083 1 350 37 37 PRO HA H 5.056 0.020 1 351 37 37 PRO HB2 H 2.387 0.013 2 352 37 37 PRO HB3 H 2.026 0.014 2 353 37 37 PRO HD2 H 3.613 0.013 2 354 37 37 PRO HD3 H 3.446 0.008 2 355 37 37 PRO HG2 H 1.907 0.007 2 356 37 37 PRO HG3 H 1.812 0.002 2 357 37 37 PRO CA C 62.479 0.106 1 358 37 37 PRO CB C 33.122 0.088 1 359 37 37 PRO CD C 50.125 0.194 1 360 37 37 PRO CG C 24.785 0.118 1 361 38 38 PRO HA H 4.283 0.020 1 362 38 38 PRO HB2 H 2.238 0.012 2 363 38 38 PRO HB3 H 1.733 0.039 2 364 38 38 PRO HD2 H 3.746 0.023 2 365 38 38 PRO HD3 H 3.646 0.054 2 366 38 38 PRO HG2 H 2.069 0.019 1 367 38 38 PRO HG3 H 2.069 0.019 1 368 38 38 PRO C C 177.339 0.000 1 369 38 38 PRO CA C 63.072 0.147 1 370 38 38 PRO CB C 32.388 0.063 1 371 38 38 PRO CD C 50.099 0.127 1 372 38 38 PRO CG C 27.699 0.074 1 373 39 39 LEU H H 7.307 0.010 1 374 39 39 LEU HA H 4.543 0.007 1 375 39 39 LEU HB2 H 1.457 0.016 2 376 39 39 LEU HB3 H 1.456 0.015 2 377 39 39 LEU HD1 H 0.801 0.013 2 378 39 39 LEU HD2 H 0.644 0.005 2 379 39 39 LEU HG H 1.684 0.016 1 380 39 39 LEU C C 176.608 0.000 1 381 39 39 LEU CA C 53.624 0.091 1 382 39 39 LEU CB C 44.574 0.074 1 383 39 39 LEU CD1 C 25.074 0.000 2 384 39 39 LEU CD2 C 22.764 0.142 2 385 39 39 LEU CG C 27.010 0.115 1 386 39 39 LEU N N 120.923 0.079 1 387 40 40 ARG H H 8.667 0.006 1 388 40 40 ARG HA H 4.246 0.013 1 389 40 40 ARG HB2 H 1.872 0.012 1 390 40 40 ARG HB3 H 1.872 0.012 1 391 40 40 ARG HD2 H 3.149 0.011 1 392 40 40 ARG HD3 H 3.149 0.011 1 393 40 40 ARG HG2 H 1.654 0.029 1 394 40 40 ARG HG3 H 1.654 0.029 1 395 40 40 ARG C C 175.562 0.000 1 396 40 40 ARG CA C 56.218 0.004 1 397 40 40 ARG CD C 42.920 0.000 1 398 40 40 ARG N N 118.984 0.096 1 399 41 41 GLU H H 7.333 0.008 1 400 41 41 GLU HA H 4.434 0.021 1 401 41 41 GLU HB2 H 1.917 0.017 2 402 41 41 GLU HB3 H 1.734 0.010 2 403 41 41 GLU HG2 H 1.999 0.000 1 404 41 41 GLU HG3 H 1.999 0.000 1 405 41 41 GLU C C 174.600 0.000 1 406 41 41 GLU CA C 53.653 0.075 1 407 41 41 GLU CB C 32.755 0.024 1 408 41 41 GLU N N 115.519 0.081 1 409 42 42 ILE H H 8.676 0.009 1 410 42 42 ILE HA H 3.795 0.011 1 411 42 42 ILE HB H 1.692 0.020 1 412 42 42 ILE HD1 H 0.737 0.010 1 413 42 42 ILE HG12 H 1.526 0.016 2 414 42 42 ILE HG13 H 0.870 0.014 2 415 42 42 ILE HG2 H 0.745 0.008 1 416 42 42 ILE CA C 59.297 0.073 1 417 42 42 ILE CB C 38.204 0.240 1 418 42 42 ILE CD1 C 13.304 0.066 1 419 42 42 ILE CG1 C 28.106 0.100 1 420 42 42 ILE CG2 C 17.653 0.072 1 421 42 42 ILE N N 124.004 0.093 1 422 43 43 PRO HA H 4.462 0.021 1 423 43 43 PRO HB2 H 2.344 0.010 2 424 43 43 PRO HB3 H 1.917 0.015 2 425 43 43 PRO HD2 H 3.068 0.011 2 426 43 43 PRO HD3 H 3.797 0.017 2 427 43 43 PRO HG2 H 1.820 0.028 2 428 43 43 PRO HG3 H 1.748 0.017 2 429 43 43 PRO C C 176.040 0.000 1 430 43 43 PRO CA C 62.781 0.091 1 431 43 43 PRO CB C 32.522 0.155 1 432 43 43 PRO CD C 50.844 0.088 1 433 43 43 PRO CG C 27.333 0.134 1 434 44 44 SER H H 8.565 0.014 1 435 44 44 SER HA H 4.321 0.007 1 436 44 44 SER HB2 H 3.854 0.002 1 437 44 44 SER HB3 H 3.854 0.002 1 438 44 44 SER C C 175.904 0.000 1 439 44 44 SER CA C 58.677 0.071 1 440 44 44 SER CB C 63.973 0.083 1 441 44 44 SER N N 116.694 0.130 1 442 45 45 GLY H H 8.522 0.007 1 443 45 45 GLY HA2 H 4.066 0.012 2 444 45 45 GLY HA3 H 4.060 0.013 2 445 45 45 GLY C C 173.825 0.000 1 446 45 45 GLY CA C 44.637 0.000 1 447 45 45 GLY N N 110.742 0.023 1 448 46 46 THR H H 8.093 0.012 1 449 46 46 THR HA H 4.342 0.011 1 450 46 46 THR HB H 4.109 0.016 1 451 46 46 THR HG2 H 1.197 0.010 1 452 46 46 THR C C 173.821 0.000 1 453 46 46 THR CA C 62.624 0.198 1 454 46 46 THR CB C 69.625 0.077 1 455 46 46 THR CG2 C 20.821 0.096 1 456 46 46 THR N N 114.167 0.113 1 457 47 47 TRP H H 8.940 0.006 1 458 47 47 TRP HA H 4.567 0.010 1 459 47 47 TRP HB2 H 3.324 0.020 2 460 47 47 TRP HB3 H 2.871 0.012 2 461 47 47 TRP HD1 H 7.222 0.016 1 462 47 47 TRP HE1 H 9.785 0.013 1 463 47 47 TRP HE3 H 7.491 0.019 1 464 47 47 TRP HH2 H 6.314 0.018 1 465 47 47 TRP HZ2 H 7.096 0.010 1 466 47 47 TRP HZ3 H 6.674 0.027 1 467 47 47 TRP C C 172.739 0.000 1 468 47 47 TRP CA C 59.611 0.073 1 469 47 47 TRP CB C 32.056 0.144 1 470 47 47 TRP CD1 C 126.159 0.136 1 471 47 47 TRP CE3 C 121.395 0.120 1 472 47 47 TRP CH2 C 123.560 0.173 1 473 47 47 TRP CZ2 C 114.387 0.070 1 474 47 47 TRP CZ3 C 119.482 0.146 1 475 47 47 TRP N N 128.718 0.111 1 476 47 47 TRP NE1 N 128.240 0.023 1 477 48 48 ARG H H 6.830 0.021 1 478 48 48 ARG HA H 5.174 0.024 1 479 48 48 ARG HB2 H 1.261 0.020 2 480 48 48 ARG HB3 H 1.096 0.009 2 481 48 48 ARG HD2 H 2.888 0.019 2 482 48 48 ARG HD3 H 2.852 0.018 2 483 48 48 ARG HG2 H 1.449 0.015 2 484 48 48 ARG HG3 H 1.242 0.023 2 485 48 48 ARG C C 173.514 0.000 1 486 48 48 ARG CA C 52.719 0.059 1 487 48 48 ARG CB C 34.814 0.096 1 488 48 48 ARG CD C 43.612 0.073 1 489 48 48 ARG CG C 28.297 0.076 1 490 48 48 ARG N N 124.292 0.079 1 491 49 49 CYS H H 9.123 0.013 1 492 49 49 CYS HA H 3.652 0.014 1 493 49 49 CYS HB2 H 3.178 0.017 2 494 49 49 CYS HB3 H 2.665 0.013 2 495 49 49 CYS C C 174.624 0.000 1 496 49 49 CYS CA C 57.420 0.073 1 497 49 49 CYS CB C 33.275 0.129 1 498 49 49 CYS N N 124.327 0.052 1 499 50 50 SER H H 8.187 0.012 1 500 50 50 SER HA H 3.905 0.018 1 501 50 50 SER HB2 H 3.878 0.000 1 502 50 50 SER HB3 H 3.878 0.000 1 503 50 50 SER C C 176.922 0.000 1 504 50 50 SER CA C 61.757 0.087 1 505 50 50 SER N N 111.845 0.100 1 506 51 51 SER H H 8.208 0.011 1 507 51 51 SER HA H 4.288 0.014 1 508 51 51 SER HB2 H 3.938 0.026 2 509 51 51 SER HB3 H 3.920 0.020 2 510 51 51 SER C C 177.027 0.000 1 511 51 51 SER CA C 62.122 0.071 1 512 51 51 SER CB C 63.112 0.000 1 513 51 51 SER N N 119.087 0.107 1 514 52 52 CYS H H 8.335 0.008 1 515 52 52 CYS HA H 3.869 0.014 1 516 52 52 CYS HB2 H 2.817 0.011 2 517 52 52 CYS HB3 H 2.648 0.018 2 518 52 52 CYS C C 178.037 0.000 1 519 52 52 CYS CA C 65.241 0.064 1 520 52 52 CYS CB C 28.614 0.091 1 521 52 52 CYS N N 125.985 0.122 1 522 53 53 LEU H H 8.065 0.011 1 523 53 53 LEU HA H 3.948 0.019 1 524 53 53 LEU HB2 H 1.500 0.014 2 525 53 53 LEU HB3 H 1.429 0.057 2 526 53 53 LEU HD1 H 0.633 0.012 2 527 53 53 LEU HD2 H 0.633 0.011 2 528 53 53 LEU HG H 1.386 0.012 1 529 53 53 LEU C C 178.450 0.000 1 530 53 53 LEU CA C 56.766 0.107 1 531 53 53 LEU CB C 42.085 0.070 1 532 53 53 LEU CD1 C 25.074 0.000 2 533 53 53 LEU CD2 C 23.113 0.079 2 534 53 53 LEU CG C 26.414 0.074 1 535 53 53 LEU N N 119.565 0.084 1 536 54 54 GLN H H 7.637 0.006 1 537 54 54 GLN HA H 4.123 0.014 1 538 54 54 GLN HB2 H 2.085 0.014 2 539 54 54 GLN HB3 H 2.077 0.020 2 540 54 54 GLN HE21 H 7.418 0.002 1 541 54 54 GLN HE22 H 6.801 0.000 1 542 54 54 GLN HG2 H 2.410 0.020 2 543 54 54 GLN HG3 H 2.386 0.020 2 544 54 54 GLN C C 176.202 0.000 1 545 54 54 GLN CA C 56.789 0.074 1 546 54 54 GLN CB C 28.636 0.060 1 547 54 54 GLN CG C 34.139 0.140 1 548 54 54 GLN N N 118.355 0.089 1 549 54 54 GLN NE2 N 112.088 0.020 1 550 55 55 ALA H H 7.674 0.021 1 551 55 55 ALA HA H 4.264 0.006 1 552 55 55 ALA HB H 1.383 0.009 1 553 55 55 ALA C C 177.986 0.000 1 554 55 55 ALA CB C 19.197 0.075 1 555 55 55 ALA N N 122.512 0.050 1 556 56 56 THR H H 7.873 0.011 1 557 56 56 THR HA H 4.240 0.028 1 558 56 56 THR HB H 4.159 0.015 1 559 56 56 THR HG2 H 1.153 0.011 1 560 56 56 THR C C 174.624 0.000 1 561 56 56 THR CA C 62.472 0.062 1 562 56 56 THR CB C 70.018 0.018 1 563 56 56 THR CG2 C 21.367 0.053 1 564 56 56 THR N N 112.775 0.038 1 565 57 57 VAL H H 7.997 0.007 1 566 57 57 VAL HA H 4.042 0.010 1 567 57 57 VAL HB H 2.030 0.011 1 568 57 57 VAL HG1 H 0.880 0.010 1 569 57 57 VAL HG2 H 0.880 0.010 1 570 57 57 VAL C C 175.968 0.000 1 571 57 57 VAL CA C 62.410 0.075 1 572 57 57 VAL CB C 32.704 0.086 1 573 57 57 VAL CG1 C 21.077 0.000 2 574 57 57 VAL CG2 C 21.102 0.035 2 575 57 57 VAL N N 122.723 0.103 1 576 58 58 GLN H H 8.355 0.002 1 577 58 58 GLN HA H 4.275 0.011 1 578 58 58 GLN HB2 H 1.909 0.000 1 579 58 58 GLN HB3 H 1.909 0.000 1 580 58 58 GLN HE21 H 7.502 0.003 1 581 58 58 GLN HE22 H 6.818 0.002 1 582 58 58 GLN HG2 H 2.303 0.006 1 583 58 58 GLN HG3 H 2.303 0.006 1 584 58 58 GLN C C 175.674 0.000 1 585 58 58 GLN CB C 29.142 0.000 1 586 58 58 GLN CG C 33.626 0.071 1 587 58 58 GLN N N 123.866 0.089 1 588 58 58 GLN NE2 N 112.594 0.011 1 589 59 59 GLU H H 8.396 0.001 1 590 59 59 GLU HA H 4.247 0.020 1 591 59 59 GLU HB2 H 2.191 0.016 2 592 59 59 GLU HB3 H 1.948 0.009 2 593 59 59 GLU HG2 H 2.245 0.016 2 594 59 59 GLU HG3 H 2.186 0.014 2 595 59 59 GLU C C 176.231 0.000 1 596 59 59 GLU CB C 29.666 0.000 1 597 59 59 GLU CG C 36.077 0.113 1 598 59 59 GLU N N 122.926 0.116 1 599 60 60 VAL H H 8.239 0.006 1 600 60 60 VAL HA H 4.038 0.007 1 601 60 60 VAL HB H 2.004 0.020 1 602 60 60 VAL HG1 H 0.873 0.015 2 603 60 60 VAL HG2 H 0.878 0.005 2 604 60 60 VAL C C 175.873 0.000 1 605 60 60 VAL CA C 62.410 0.075 1 606 60 60 VAL CB C 32.726 0.109 1 607 60 60 VAL CG1 C 21.077 0.000 1 608 60 60 VAL CG2 C 21.077 0.000 1 609 60 60 VAL N N 122.042 0.100 1 610 61 61 GLN H H 8.454 0.006 1 611 61 61 GLN HA H 4.579 0.018 1 612 61 61 GLN HB2 H 2.020 0.029 2 613 61 61 GLN HB3 H 1.881 0.005 2 614 61 61 GLN HG2 H 2.351 0.007 2 615 61 61 GLN HG3 H 2.308 0.006 2 616 61 61 GLN CA C 53.272 0.130 1 617 61 61 GLN CB C 28.885 0.000 1 618 61 61 GLN CG C 33.601 0.075 1 619 61 61 GLN N N 125.674 0.094 1 620 62 62 PRO HA H 4.344 0.037 1 621 62 62 PRO HB2 H 2.244 0.015 2 622 62 62 PRO HB3 H 1.835 0.007 2 623 62 62 PRO HD2 H 3.769 0.035 2 624 62 62 PRO HD3 H 3.621 0.006 2 625 62 62 PRO HG2 H 1.989 0.026 1 626 62 62 PRO HG3 H 1.989 0.026 1 627 62 62 PRO C C 176.601 0.000 1 628 62 62 PRO CA C 63.127 0.062 1 629 62 62 PRO CB C 32.228 0.168 1 630 62 62 PRO CD C 50.122 0.000 1 631 62 62 PRO CG C 27.492 0.168 1 632 63 63 ARG H H 8.430 0.002 1 633 63 63 ARG HA H 4.248 0.013 1 634 63 63 ARG HB2 H 1.730 0.000 1 635 63 63 ARG HB3 H 1.730 0.000 1 636 63 63 ARG HD2 H 3.149 0.011 1 637 63 63 ARG HD3 H 3.149 0.011 1 638 63 63 ARG HG2 H 1.620 0.000 1 639 63 63 ARG HG3 H 1.620 0.000 1 640 63 63 ARG C C 175.872 0.000 1 641 63 63 ARG CA C 56.217 0.004 1 642 63 63 ARG CD C 42.920 0.000 1 643 63 63 ARG N N 122.042 0.100 1 644 64 64 ALA H H 8.438 0.003 1 645 64 64 ALA HA H 4.254 0.003 1 646 64 64 ALA HB H 1.341 0.006 1 647 64 64 ALA C C 177.444 0.000 1 648 64 64 ALA CA C 52.378 0.000 1 649 64 64 ALA CB C 19.125 0.000 1 650 64 64 ALA N N 126.572 0.065 1 651 65 65 GLU H H 8.399 0.001 1 652 65 65 GLU HA H 4.246 0.011 1 653 65 65 GLU HB2 H 1.885 0.015 1 654 65 65 GLU HB3 H 1.885 0.015 1 655 65 65 GLU HG2 H 2.049 0.000 1 656 65 65 GLU HG3 H 2.049 0.000 1 657 65 65 GLU C C 175.486 0.000 1 658 65 65 GLU CA C 56.460 0.075 1 659 65 65 GLU N N 120.660 0.116 1 660 66 66 GLU H H 7.970 0.003 1 661 66 66 GLU HA H 4.231 0.000 1 662 66 66 GLU N N 126.768 0.153 1 stop_ save_ save_aire-phd1_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ARIA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $Sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'histone H3 tail' _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 69 1 ALA HA H 4.281 0.007 1 2 69 1 ALA HB H 1.448 0.014 1 3 70 2 ARG H H 9.763 0.007 1 4 70 2 ARG HA H 4.217 0.005 1 5 70 2 ARG HB2 H 1.656 0.013 2 6 70 2 ARG HB3 H 1.763 0.010 2 7 70 2 ARG HD2 H 2.956 0.008 2 8 70 2 ARG HD3 H 2.958 0.009 2 9 70 2 ARG HE H 7.163 0.012 1 10 70 2 ARG HG2 H 1.455 0.013 2 11 70 2 ARG HG3 H 1.660 0.009 2 12 71 3 THR H H 8.081 0.004 1 13 71 3 THR HA H 5.507 0.016 1 14 71 3 THR HB H 4.062 0.006 1 15 71 3 THR HG1 H 4.500 0.006 1 16 71 3 THR HG2 H 0.978 0.013 1 17 72 4 LYS H H 8.860 0.023 1 18 72 4 LYS HA H 4.622 0.007 1 19 72 4 LYS HB2 H 1.620 0.012 1 20 72 4 LYS HB3 H 1.620 0.012 1 21 72 4 LYS HD2 H 1.390 0.017 1 22 72 4 LYS HD3 H 1.390 0.017 1 23 72 4 LYS HE2 H 2.933 0.015 1 24 72 4 LYS HE3 H 2.933 0.015 1 25 72 4 LYS HG2 H 1.499 0.013 1 26 72 4 LYS HG3 H 1.499 0.013 1 27 73 5 GLN H H 8.400 0.006 1 28 73 5 GLN HA H 5.148 0.011 1 29 73 5 GLN HB2 H 1.872 0.009 1 30 73 5 GLN HB3 H 1.872 0.009 1 31 73 5 GLN HE21 H 6.793 0.005 1 32 73 5 GLN HE22 H 7.553 0.004 1 33 73 5 GLN HG2 H 2.177 0.003 1 34 73 5 GLN HG3 H 2.177 0.003 1 35 74 6 THR H H 9.201 0.015 1 36 74 6 THR HA H 4.670 0.011 1 37 74 6 THR HB H 4.503 0.014 1 38 74 6 THR HG2 H 1.038 0.021 1 39 75 7 ALA H H 8.432 0.005 1 40 75 7 ALA HA H 4.169 0.004 1 41 75 7 ALA HB H 1.317 0.004 1 42 76 8 ARG H H 8.334 0.019 1 43 76 8 ARG HA H 4.215 0.020 1 44 76 8 ARG HB2 H 1.655 0.013 2 45 76 8 ARG HB3 H 1.922 0.016 2 46 76 8 ARG HD2 H 3.124 0.013 1 47 76 8 ARG HD3 H 3.124 0.013 1 48 76 8 ARG HE H 7.214 0.006 1 49 76 8 ARG HG2 H 1.456 0.011 2 50 76 8 ARG HG3 H 1.653 0.015 2 51 77 9 LYS H H 8.242 0.008 1 52 77 9 LYS HA H 4.087 0.001 1 53 77 9 LYS HB2 H 1.570 0.007 2 54 77 9 LYS HB3 H 1.763 0.005 2 55 77 9 LYS HE2 H 3.149 0.008 1 56 77 9 LYS HE3 H 3.149 0.008 1 57 77 9 LYS HG2 H 1.570 0.007 2 58 77 9 LYS HG3 H 1.656 0.017 2 59 78 10 SER H H 8.054 0.004 1 60 78 10 SER HA H 4.216 0.009 1 61 78 10 SER HB2 H 3.777 0.003 1 62 78 10 SER HB3 H 3.777 0.003 1 stop_ save_