data_16209 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of JARID1A C-terminal PHD finger ; _BMRB_accession_number 16209 _BMRB_flat_file_name bmr16209.str _Entry_type original _Submission_date 2009-03-11 _Accession_date 2009-03-11 _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 Wang Zhanxin . . 3 Patel Dinshaw J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 267 "13C chemical shifts" 199 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-05 update BMRB 'update entry citation' 2009-05-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16210 'JARID1A C-terminal PHD finger in complex with H3(1-9)K4me3' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Haematopoietic malignancies caused by dysregulation of a chromatin-binding PHD finger' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19430464 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Gang G. . 2 Song Jikui . . 3 Wang Zhanxin . . 4 Dormann Holger L. . 5 Casadio Fabio . . 6 Li Haitao . . 7 Luo Jun-Li . . 8 Patel Dinshaw J. . 9 Allis C. D. . stop_ _Journal_abbreviation Nature _Journal_volume 459 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 847 _Page_last 851 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'JARID1A PHD finger 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'JARID1A PHD finger 3' $JARID1A_PHD_finger_3 '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_JARID1A_PHD_finger_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common JARID1A_PHD_finger_3 _Molecular_mass 5802.505 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; SVCAAQNCQRPCKDKVDWVQ CDGGCDEWFHQVCVGVSPEM AENEDYICINCA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 VAL 3 CYS 4 ALA 5 ALA 6 GLN 7 ASN 8 CYS 9 GLN 10 ARG 11 PRO 12 CYS 13 LYS 14 ASP 15 LYS 16 VAL 17 ASP 18 TRP 19 VAL 20 GLN 21 CYS 22 ASP 23 GLY 24 GLY 25 CYS 26 ASP 27 GLU 28 TRP 29 PHE 30 HIS 31 GLN 32 VAL 33 CYS 34 VAL 35 GLY 36 VAL 37 SER 38 PRO 39 GLU 40 MET 41 ALA 42 GLU 43 ASN 44 GLU 45 ASP 46 TYR 47 ILE 48 CYS 49 ILE 50 ASN 51 CYS 52 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16210 JARID1A_PHD_finger_3 100.00 52 100.00 100.00 1.16e-28 PDB 2KGG "Solution Structure Of Jarid1a C-Terminal Phd Finger" 100.00 52 100.00 100.00 1.16e-28 PDB 2KGI "Solution Structure Of Jarid1a C-Terminal Phd Finger In Complex With H3(1-9)k4me3" 100.00 52 100.00 100.00 1.16e-28 PDB 3GL6 "Crystal Structure Of Jarid1a-Phd3 Complexed With H3(1-9) K4me3 Peptide" 100.00 52 100.00 100.00 1.16e-28 DBJ BAE06081 "JARID1A variant protein [Homo sapiens]" 100.00 1731 98.08 100.00 1.64e-30 DBJ BAG10524 "histone demethylase JARID1A [synthetic construct]" 100.00 1690 98.08 100.00 2.48e-30 GB ACH71258 "jumonji AT-rich interactive domain 1A transcript variant 2 [Sus scrofa]" 100.00 1181 98.08 100.00 1.12e-29 GB ELK02599 "Lysine-specific demethylase 5A [Pteropus alecto]" 100.00 1692 98.08 100.00 2.57e-30 GB ELK24529 "Lysine-specific demethylase 5A [Myotis davidii]" 100.00 639 98.08 100.00 8.75e-32 GB ELV13200 "Lysine-specific demethylase 5A [Tupaia chinensis]" 100.00 1715 98.08 100.00 2.27e-31 GB EOB07246 "Histone demethylase JARID1A, partial [Anas platyrhynchos]" 100.00 1637 98.08 100.00 2.44e-30 REF NP_001036068 "lysine-specific demethylase 5A [Homo sapiens]" 100.00 1690 98.08 100.00 2.48e-30 REF NP_001264106 "lysine-specific demethylase 5A isoform 1 [Rattus norvegicus]" 100.00 1690 98.08 100.00 3.57e-30 REF XP_001373115 "PREDICTED: lysine-specific demethylase 5A isoform X1 [Monodelphis domestica]" 100.00 1689 98.08 100.00 2.62e-30 REF XP_001914992 "PREDICTED: LOW QUALITY PROTEIN: lysine-specific demethylase 5A isoform 1 [Equus caballus]" 100.00 1742 98.08 100.00 2.66e-30 REF XP_002712829 "PREDICTED: lysine-specific demethylase 5A isoform X2 [Oryctolagus cuniculus]" 100.00 1690 98.08 100.00 2.62e-30 SP P29375 "RecName: Full=Lysine-specific demethylase 5A; AltName: Full=Histone demethylase JARID1A; AltName: Full=Jumonji/ARID domain-cont" 100.00 1690 98.08 100.00 2.48e-30 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 21:04:59 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $JARID1A_PHD_finger_3 Human 9606 Eukaryota Metazoa Homo sapiens JARID1A 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 $JARID1A_PHD_finger_3 'recombinant technology' . Escherichia coli 'Rosetta 2(DE3)' pRSFDuet-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, 1 mM ZnCl2, 5 mM DTT, 90%H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JARID1A_PHD_finger_3 0.2-0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' ZnCl2 1 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 '10 mM MOPS, 1 mM ZnCl2, 5 mM DTT, 90%H2O, 10% D2O, 200 mM NaCl, 12 mg/ml of bacteriophage Pf1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JARID1A_PHD_finger_3 0.2-0.5 mM '[U-100% 15N]' MOPS 10 mM 'natural abundance' ZnCl2 1 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 200 mM 'natural abundance' 'bacteriophage Pf1' 12 mg/ml 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H,15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _Sample_label $sample_1 save_ save_1H,13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,13C-HSQC _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HBHACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_2D_1H,_1H-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H, 1H-NOESY' _Sample_label $sample_1 save_ save_HCCHTOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label $sample_1 save_ save_15N-EDITED_1H,1H-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED 1H,1H-NOESY' _Sample_label $sample_1 save_ save_13C-EDITED_1H,1H-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-EDITED 1H,1H-NOESY' _Sample_label $sample_1 save_ save_15N_IPAP_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N IPAP HSQC' _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 'ionic strength' 20 . mM pH 7.0 . pH pressure 1 . atm temperature 293.2 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 298.2 . K 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H,15N-HSQC HNCACB CBCACONH HCCHTOCSY 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 'JARID1A PHD finger 3' _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 VAL H H 8.398 0.05 1 2 2 2 VAL HA H 5.045 0.05 1 3 2 2 VAL HB H 2.093 0.05 1 4 2 2 VAL HG1 H 1.086 0.05 2 5 2 2 VAL HG2 H 0.991 0.05 2 6 2 2 VAL C C 175.547 0.15 1 7 2 2 VAL CA C 60.781 0.15 1 8 2 2 VAL CB C 34.251 0.15 1 9 2 2 VAL CG1 C 21.321 0.15 2 10 2 2 VAL CG2 C 20.453 0.15 2 11 3 3 CYS H H 9.217 0.05 1 12 3 3 CYS HA H 5.017 0.05 1 13 3 3 CYS HB2 H 1.594 0.05 2 14 3 3 CYS HB3 H 2.855 0.05 2 15 3 3 CYS C C 174.515 0.15 1 16 3 3 CYS CA C 57.354 0.15 1 17 3 3 CYS CB C 31.812 0.15 1 18 3 3 CYS N N 128.514 0.15 1 19 4 4 ALA H H 7.577 0.05 1 20 4 4 ALA HA H 4.294 0.05 1 21 4 4 ALA HB H 0.891 0.05 1 22 4 4 ALA C C 177.618 0.15 1 23 4 4 ALA CA C 52.672 0.15 1 24 4 4 ALA CB C 18.970 0.15 1 25 4 4 ALA N N 121.274 0.15 1 26 5 5 ALA H H 9.064 0.05 1 27 5 5 ALA HA H 4.553 0.05 1 28 5 5 ALA HB H 1.568 0.05 1 29 5 5 ALA C C 177.906 0.15 1 30 5 5 ALA CA C 53.048 0.15 1 31 5 5 ALA CB C 19.508 0.15 1 32 5 5 ALA N N 125.546 0.15 1 33 6 6 GLN H H 9.013 0.05 1 34 6 6 GLN HA H 4.099 0.05 1 35 6 6 GLN HB2 H 2.102 0.05 2 36 6 6 GLN HB3 H 2.147 0.05 2 37 6 6 GLN HE21 H 7.694 0.05 2 38 6 6 GLN HE22 H 6.950 0.05 2 39 6 6 GLN HG2 H 2.491 0.05 2 40 6 6 GLN C C 176.725 0.15 1 41 6 6 GLN CA C 58.528 0.15 1 42 6 6 GLN CB C 28.394 0.15 1 43 6 6 GLN CG C 34.031 0.15 1 44 6 6 GLN N N 123.087 0.15 1 45 6 6 GLN NE2 N 112.739 0.15 1 46 7 7 ASN H H 8.406 0.05 1 47 7 7 ASN HA H 4.883 0.05 1 48 7 7 ASN HB2 H 2.780 0.05 1 49 7 7 ASN HD21 H 7.639 0.05 2 50 7 7 ASN HD22 H 6.944 0.05 2 51 7 7 ASN C C 173.875 0.15 1 52 7 7 ASN CA C 51.765 0.15 1 53 7 7 ASN CB C 37.899 0.15 1 54 7 7 ASN N N 115.683 0.15 1 55 7 7 ASN ND2 N 112.612 0.15 1 56 8 8 CYS H H 7.743 0.05 1 57 8 8 CYS HA H 4.975 0.05 1 58 8 8 CYS HB2 H 2.900 0.05 2 59 8 8 CYS HB3 H 3.407 0.05 2 60 8 8 CYS C C 177.334 0.15 1 61 8 8 CYS CA C 59.497 0.15 1 62 8 8 CYS CB C 29.111 0.15 1 63 8 8 CYS N N 122.794 0.15 1 64 9 9 GLN H H 9.862 0.05 1 65 9 9 GLN HA H 4.190 0.05 1 66 9 9 GLN HB2 H 1.817 0.05 2 67 9 9 GLN HB3 H 2.300 0.05 2 68 9 9 GLN HE21 H 6.654 0.05 2 69 9 9 GLN HE22 H 7.576 0.05 2 70 9 9 GLN HG2 H 2.548 0.05 2 71 9 9 GLN HG3 H 2.588 0.05 2 72 9 9 GLN C C 175.014 0.15 1 73 9 9 GLN CA C 56.768 0.15 1 74 9 9 GLN CB C 28.755 0.15 1 75 9 9 GLN CG C 34.244 0.15 1 76 9 9 GLN N N 133.013 0.15 1 77 9 9 GLN NE2 N 111.928 0.15 1 78 10 10 ARG H H 10.074 0.05 1 79 10 10 ARG HA H 4.152 0.05 1 80 10 10 ARG HB2 H 1.689 0.05 2 81 10 10 ARG HB3 H 1.938 0.05 2 82 10 10 ARG HD2 H 3.197 0.05 2 83 10 10 ARG HG2 H 1.651 0.05 2 84 10 10 ARG HG3 H 1.613 0.05 2 85 10 10 ARG CA C 55.345 0.15 1 86 10 10 ARG CB C 27.843 0.15 1 87 10 10 ARG CD C 43.823 0.15 1 88 10 10 ARG CG C 27.917 0.15 1 89 10 10 ARG N N 122.014 0.15 1 90 11 11 PRO HA H 4.278 0.05 1 91 11 11 PRO HB2 H 1.628 0.05 2 92 11 11 PRO HB3 H 1.933 0.05 2 93 11 11 PRO HD2 H 2.923 0.05 2 94 11 11 PRO HG2 H 0.984 0.05 2 95 11 11 PRO HG3 H 0.942 0.05 2 96 11 11 PRO C C 177.028 0.15 1 97 11 11 PRO CA C 62.703 0.15 1 98 11 11 PRO CB C 31.618 0.15 1 99 11 11 PRO CD C 51.397 0.15 1 100 11 11 PRO CG C 26.803 0.15 1 101 12 12 CYS H H 8.488 0.05 1 102 12 12 CYS HA H 4.519 0.05 1 103 12 12 CYS HB2 H 2.900 0.05 2 104 12 12 CYS HB3 H 2.963 0.05 2 105 12 12 CYS C C 174.690 0.15 1 106 12 12 CYS CA C 58.146 0.15 1 107 12 12 CYS CB C 28.174 0.15 1 108 12 12 CYS N N 118.868 0.15 1 109 13 13 LYS H H 7.827 0.05 1 110 13 13 LYS HA H 4.231 0.05 1 111 13 13 LYS HB2 H 1.762 0.05 2 112 13 13 LYS HB3 H 1.860 0.05 2 113 13 13 LYS HD2 H 1.694 0.05 2 114 13 13 LYS HE2 H 3.004 0.05 2 115 13 13 LYS HG2 H 1.420 0.05 2 116 13 13 LYS C C 175.756 0.15 1 117 13 13 LYS CA C 56.836 0.15 1 118 13 13 LYS CB C 33.502 0.15 1 119 13 13 LYS CD C 29.218 0.15 1 120 13 13 LYS CE C 42.186 0.15 1 121 13 13 LYS CG C 24.738 0.15 1 122 13 13 LYS N N 122.032 0.15 1 123 14 14 ASP H H 8.348 0.05 1 124 14 14 ASP HA H 4.429 0.05 1 125 14 14 ASP HB2 H 2.673 0.05 2 126 14 14 ASP HB3 H 2.709 0.05 2 127 14 14 ASP C C 176.011 0.15 1 128 14 14 ASP CA C 55.877 0.15 1 129 14 14 ASP CB C 40.879 0.15 1 130 14 14 ASP N N 119.433 0.15 1 131 15 15 LYS H H 7.898 0.05 1 132 15 15 LYS HA H 4.448 0.05 1 133 15 15 LYS HB2 H 1.647 0.05 2 134 15 15 LYS HB3 H 1.855 0.05 2 135 15 15 LYS HE2 H 2.982 0.05 2 136 15 15 LYS HG2 H 1.352 0.05 2 137 15 15 LYS HG3 H 1.303 0.05 2 138 15 15 LYS C C 175.094 0.15 1 139 15 15 LYS CA C 55.647 0.15 1 140 15 15 LYS CB C 32.563 0.15 1 141 15 15 LYS CE C 42.211 0.15 1 142 15 15 LYS CG C 24.771 0.15 1 143 15 15 LYS N N 119.751 0.15 1 144 16 16 VAL H H 7.977 0.05 1 145 16 16 VAL HA H 3.990 0.05 1 146 16 16 VAL HB H 1.937 0.05 1 147 16 16 VAL HG1 H 0.627 0.05 2 148 16 16 VAL HG2 H 0.563 0.05 2 149 16 16 VAL C C 173.871 0.15 1 150 16 16 VAL CA C 61.261 0.15 1 151 16 16 VAL CB C 33.377 0.15 1 152 16 16 VAL CG1 C 20.947 0.15 2 153 16 16 VAL CG2 C 21.787 0.15 2 154 16 16 VAL N N 122.186 0.15 1 155 17 17 ASP H H 7.749 0.05 1 156 17 17 ASP HA H 5.082 0.05 1 157 17 17 ASP HB2 H 2.741 0.05 2 158 17 17 ASP HB3 H 2.354 0.05 2 159 17 17 ASP C C 176.746 0.15 1 160 17 17 ASP CA C 54.120 0.15 1 161 17 17 ASP CB C 42.721 0.15 1 162 17 17 ASP N N 122.699 0.15 1 163 18 18 TRP H H 9.513 0.05 1 164 18 18 TRP HA H 5.604 0.05 1 165 18 18 TRP HB2 H 3.181 0.05 2 166 18 18 TRP HB3 H 3.698 0.05 2 167 18 18 TRP HD1 H 7.375 0.05 1 168 18 18 TRP HE1 H 10.211 0.05 1 169 18 18 TRP HE3 H 7.545 0.05 1 170 18 18 TRP HH2 H 6.763 0.05 1 171 18 18 TRP HZ2 H 7.404 0.05 1 172 18 18 TRP HZ3 H 6.433 0.05 1 173 18 18 TRP C C 176.365 0.15 1 174 18 18 TRP CA C 57.700 0.15 1 175 18 18 TRP CB C 34.107 0.15 1 176 18 18 TRP CD1 C 128.371 0.15 1 177 18 18 TRP CE3 C 120.260 0.15 1 178 18 18 TRP CH2 C 124.251 0.15 1 179 18 18 TRP CZ2 C 114.322 0.15 1 180 18 18 TRP CZ3 C 121.498 0.15 1 181 18 18 TRP N N 123.857 0.15 1 182 18 18 TRP NE1 N 130.620 0.15 1 183 19 19 VAL H H 10.238 0.05 1 184 19 19 VAL HA H 4.670 0.05 1 185 19 19 VAL HB H 1.898 0.05 1 186 19 19 VAL HG1 H 0.874 0.05 2 187 19 19 VAL HG2 H 0.516 0.05 2 188 19 19 VAL CA C 61.089 0.15 1 189 19 19 VAL CB C 35.518 0.15 1 190 19 19 VAL CG1 C 22.326 0.15 2 191 19 19 VAL CG2 C 19.585 0.15 2 192 19 19 VAL N N 121.049 0.15 1 193 20 20 GLN H H 8.584 0.05 1 194 20 20 GLN HA H 4.635 0.05 1 195 20 20 GLN HB2 H 1.183 0.05 2 196 20 20 GLN HB3 H -0.783 0.05 2 197 20 20 GLN HE21 H 6.608 0.05 2 198 20 20 GLN HE22 H 6.952 0.05 2 199 20 20 GLN HG2 H 0.637 0.05 2 200 20 20 GLN HG3 H 1.988 0.05 2 201 20 20 GLN C C 175.662 0.15 1 202 20 20 GLN CA C 53.063 0.15 1 203 20 20 GLN CB C 29.098 0.15 1 204 20 20 GLN CG C 32.703 0.15 1 205 20 20 GLN N N 130.340 0.15 1 206 20 20 GLN NE2 N 109.906 0.15 1 207 21 21 CYS H H 8.740 0.05 1 208 21 21 CYS HA H 4.588 0.05 1 209 21 21 CYS HB2 H 3.475 0.05 2 210 21 21 CYS HB3 H 3.085 0.05 2 211 21 21 CYS CA C 60.617 0.15 1 212 21 21 CYS CB C 31.913 0.15 1 213 21 21 CYS N N 126.319 0.15 1 214 22 22 ASP H H 9.742 0.05 1 215 22 22 ASP HA H 5.079 0.05 1 216 22 22 ASP HB2 H 2.413 0.05 2 217 22 22 ASP HB3 H 2.840 0.05 2 218 22 22 ASP C C 178.015 0.15 1 219 22 22 ASP CA C 55.185 0.15 1 220 22 22 ASP CB C 42.664 0.15 1 221 22 22 ASP N N 130.603 0.15 1 222 23 23 GLY H H 10.762 0.05 1 223 23 23 GLY HA2 H 4.156 0.05 2 224 23 23 GLY HA3 H 3.536 0.05 2 225 23 23 GLY C C 173.898 0.15 1 226 23 23 GLY CA C 45.351 0.15 1 227 23 23 GLY N N 116.158 0.15 1 228 24 24 GLY H H 8.904 0.05 1 229 24 24 GLY HA2 H 3.499 0.05 2 230 24 24 GLY HA3 H 4.740 0.05 2 231 24 24 GLY C C 175.291 0.15 1 232 24 24 GLY CA C 45.209 0.15 1 233 24 24 GLY N N 109.769 0.15 1 234 25 25 CYS H H 7.639 0.05 1 235 25 25 CYS HA H 4.465 0.05 1 236 25 25 CYS HB2 H 3.230 0.05 2 237 25 25 CYS HB3 H 2.676 0.05 2 238 25 25 CYS C C 175.738 0.15 1 239 25 25 CYS CA C 60.097 0.15 1 240 25 25 CYS CB C 30.248 0.15 1 241 25 25 CYS N N 119.776 0.15 1 242 26 26 ASP H H 8.209 0.05 1 243 26 26 ASP HA H 4.283 0.05 1 244 26 26 ASP HB2 H 2.937 0.05 2 245 26 26 ASP C C 175.280 0.15 1 246 26 26 ASP CA C 56.107 0.15 1 247 26 26 ASP CB C 39.958 0.15 1 248 26 26 ASP N N 117.501 0.15 1 249 27 27 GLU H H 9.023 0.05 1 250 27 27 GLU HA H 4.372 0.05 1 251 27 27 GLU HB2 H 1.624 0.05 2 252 27 27 GLU HB3 H 2.365 0.05 2 253 27 27 GLU HG2 H 2.209 0.05 2 254 27 27 GLU HG3 H 2.450 0.05 2 255 27 27 GLU C C 174.686 0.15 1 256 27 27 GLU CA C 58.185 0.15 1 257 27 27 GLU CB C 30.552 0.15 1 258 27 27 GLU CG C 37.165 0.15 1 259 27 27 GLU N N 123.133 0.15 1 260 28 28 TRP H H 8.452 0.05 1 261 28 28 TRP HA H 4.967 0.05 1 262 28 28 TRP HB2 H 2.847 0.05 1 263 28 28 TRP HB3 H 3.218 0.05 1 264 28 28 TRP HD1 H 7.256 0.05 1 265 28 28 TRP HE1 H 10.020 0.05 1 266 28 28 TRP HE3 H 7.450 0.05 1 267 28 28 TRP HH2 H 7.087 0.05 1 268 28 28 TRP HZ2 H 7.271 0.05 1 269 28 28 TRP HZ3 H 6.894 0.05 1 270 28 28 TRP C C 175.501 0.15 1 271 28 28 TRP CA C 57.211 0.15 1 272 28 28 TRP CB C 31.524 0.15 1 273 28 28 TRP CD1 C 127.331 0.15 1 274 28 28 TRP CE3 C 119.211 0.15 1 275 28 28 TRP CH2 C 124.539 0.15 1 276 28 28 TRP CZ2 C 115.251 0.15 1 277 28 28 TRP CZ3 C 121.619 0.15 1 278 28 28 TRP N N 118.126 0.15 1 279 28 28 TRP NE1 N 129.956 0.15 1 280 29 29 PHE H H 9.699 0.05 1 281 29 29 PHE HA H 4.994 0.05 1 282 29 29 PHE HB2 H 2.655 0.05 2 283 29 29 PHE HB3 H 2.943 0.05 2 284 29 29 PHE HD2 H 7.240 0.05 4 285 29 29 PHE HE1 H 7.574 0.05 4 286 29 29 PHE HZ H 7.215 0.05 4 287 29 29 PHE C C 176.176 0.15 1 288 29 29 PHE CA C 56.712 0.15 1 289 29 29 PHE CB C 43.056 0.15 1 290 29 29 PHE CD2 C 132.950 0.15 4 291 29 29 PHE CE1 C 130.260 0.15 4 292 29 29 PHE CZ C 131.363 0.15 4 293 29 29 PHE N N 119.283 0.15 1 294 30 30 HIS H H 9.676 0.05 1 295 30 30 HIS HA H 4.400 0.05 1 296 30 30 HIS HB2 H 2.985 0.05 2 297 30 30 HIS HB3 H 4.383 0.05 2 298 30 30 HIS HD2 H 7.467 0.05 1 299 30 30 HIS HE1 H 7.691 0.05 1 300 30 30 HIS C C 177.509 0.15 1 301 30 30 HIS CA C 56.723 0.15 1 302 30 30 HIS CB C 29.686 0.15 1 303 30 30 HIS CE1 C 138.237 0.15 1 304 30 30 HIS N N 124.436 0.15 1 305 31 31 GLN H H 8.537 0.05 1 306 31 31 GLN HA H 3.486 0.05 1 307 31 31 GLN HB2 H 1.647 0.05 2 308 31 31 GLN HB3 H 2.465 0.05 2 309 31 31 GLN HE21 H 6.852 0.05 2 310 31 31 GLN HE22 H 6.792 0.05 2 311 31 31 GLN HG2 H 1.721 0.05 2 312 31 31 GLN HG3 H 1.874 0.05 2 313 31 31 GLN C C 179.005 0.15 1 314 31 31 GLN CA C 60.606 0.15 1 315 31 31 GLN CB C 26.624 0.15 1 316 31 31 GLN CG C 35.145 0.15 1 317 31 31 GLN N N 124.297 0.15 1 318 31 31 GLN NE2 N 107.644 0.15 1 319 32 32 VAL H H 8.688 0.05 1 320 32 32 VAL HA H 4.060 0.05 1 321 32 32 VAL HB H 2.132 0.05 1 322 32 32 VAL HG1 H 0.983 0.05 2 323 32 32 VAL HG2 H 0.958 0.05 2 324 32 32 VAL C C 178.001 0.15 1 325 32 32 VAL CA C 64.333 0.15 1 326 32 32 VAL CB C 31.703 0.15 1 327 32 32 VAL CG1 C 20.748 0.15 2 328 32 32 VAL CG2 C 20.897 0.15 2 329 32 32 VAL N N 113.575 0.15 1 330 33 33 CYS H H 6.893 0.05 1 331 33 33 CYS HA H 4.151 0.05 1 332 33 33 CYS HB2 H 3.084 0.05 2 333 33 33 CYS HB3 H 3.163 0.05 2 334 33 33 CYS C C 177.137 0.15 1 335 33 33 CYS CA C 62.650 0.15 1 336 33 33 CYS CB C 29.399 0.15 1 337 33 33 CYS N N 120.368 0.15 1 338 34 34 VAL H H 7.137 0.05 1 339 34 34 VAL HA H 4.564 0.05 1 340 34 34 VAL HB H 2.401 0.05 1 341 34 34 VAL HG1 H 0.316 0.05 2 342 34 34 VAL HG2 H 0.713 0.05 2 343 34 34 VAL C C 175.969 0.15 1 344 34 34 VAL CA C 60.138 0.15 1 345 34 34 VAL CB C 31.887 0.15 1 346 34 34 VAL CG1 C 17.731 0.15 2 347 34 34 VAL CG2 C 22.948 0.15 2 348 34 34 VAL N N 106.615 0.15 1 349 35 35 GLY H H 7.506 0.05 1 350 35 35 GLY HA2 H 3.864 0.05 2 351 35 35 GLY HA3 H 3.940 0.05 2 352 35 35 GLY C C 174.670 0.15 1 353 35 35 GLY CA C 47.029 0.15 1 354 35 35 GLY N N 110.034 0.15 1 355 36 36 VAL H H 7.621 0.05 1 356 36 36 VAL HA H 4.300 0.05 1 357 36 36 VAL HB H 1.577 0.05 1 358 36 36 VAL HG1 H 0.793 0.05 2 359 36 36 VAL HG2 H 0.644 0.05 2 360 36 36 VAL C C 174.260 0.15 1 361 36 36 VAL CA C 61.084 0.15 1 362 36 36 VAL CB C 34.059 0.15 1 363 36 36 VAL CG1 C 21.587 0.15 2 364 36 36 VAL CG2 C 22.401 0.15 2 365 36 36 VAL N N 119.403 0.15 1 366 37 37 SER H H 8.007 0.05 1 367 37 37 SER HA H 4.861 0.05 1 368 37 37 SER HB2 H 4.283 0.05 2 369 37 37 SER HB3 H 3.917 0.05 2 370 37 37 SER CA C 55.564 0.15 1 371 37 37 SER CB C 63.789 0.15 1 372 37 37 SER N N 122.814 0.15 1 373 38 38 PRO HA H 4.337 0.05 1 374 38 38 PRO HB2 H 1.924 0.05 2 375 38 38 PRO HB3 H 2.423 0.05 2 376 38 38 PRO HD2 H 3.862 0.05 2 377 38 38 PRO HD3 H 3.922 0.05 2 378 38 38 PRO HG2 H 2.128 0.05 2 379 38 38 PRO C C 179.162 0.15 1 380 38 38 PRO CA C 65.551 0.15 1 381 38 38 PRO CB C 31.882 0.15 1 382 38 38 PRO CD C 50.452 0.15 1 383 38 38 PRO CG C 27.942 0.15 1 384 39 39 GLU H H 8.520 0.05 1 385 39 39 GLU HA H 4.126 0.05 1 386 39 39 GLU HB2 H 2.001 0.05 2 387 39 39 GLU HB3 H 1.967 0.05 2 388 39 39 GLU HG2 H 2.276 0.05 2 389 39 39 GLU HG3 H 2.336 0.05 2 390 39 39 GLU C C 178.588 0.15 1 391 39 39 GLU CA C 59.321 0.15 1 392 39 39 GLU CB C 29.016 0.15 1 393 39 39 GLU CG C 36.731 0.15 1 394 39 39 GLU N N 116.621 0.15 1 395 40 40 MET H H 7.707 0.05 1 396 40 40 MET HA H 4.169 0.05 1 397 40 40 MET HB2 H 2.177 0.05 2 398 40 40 MET HB3 H 2.229 0.05 2 399 40 40 MET HE H 2.185 0.05 1 400 40 40 MET HG2 H 2.578 0.05 2 401 40 40 MET C C 177.937 0.15 1 402 40 40 MET CA C 58.076 0.15 1 403 40 40 MET CB C 33.752 0.15 1 404 40 40 MET CE C 17.064 0.15 1 405 40 40 MET CG C 32.084 0.15 1 406 40 40 MET N N 120.129 0.15 1 407 41 41 ALA H H 8.214 0.05 1 408 41 41 ALA HA H 4.148 0.05 1 409 41 41 ALA HB H 1.375 0.05 1 410 41 41 ALA C C 179.237 0.15 1 411 41 41 ALA CA C 54.188 0.15 1 412 41 41 ALA CB C 18.596 0.15 1 413 41 41 ALA N N 121.551 0.15 1 414 42 42 GLU H H 7.823 0.05 1 415 42 42 GLU HA H 4.377 0.05 1 416 42 42 GLU HB2 H 2.112 0.05 2 417 42 42 GLU HG2 H 2.423 0.05 2 418 42 42 GLU C C 177.669 0.15 1 419 42 42 GLU CA C 57.775 0.15 1 420 42 42 GLU CB C 30.495 0.15 1 421 42 42 GLU CG C 36.860 0.15 1 422 42 42 GLU N N 115.185 0.15 1 423 43 43 ASN H H 7.817 0.05 1 424 43 43 ASN HA H 4.845 0.05 1 425 43 43 ASN HB2 H 2.858 0.05 2 426 43 43 ASN HB3 H 2.826 0.05 2 427 43 43 ASN HD21 H 7.066 0.05 2 428 43 43 ASN HD22 H 7.783 0.05 2 429 43 43 ASN C C 174.634 0.15 1 430 43 43 ASN CA C 54.343 0.15 1 431 43 43 ASN CB C 40.910 0.15 1 432 43 43 ASN N N 115.082 0.15 1 433 43 43 ASN ND2 N 114.451 0.15 1 434 44 44 GLU H H 8.140 0.05 1 435 44 44 GLU HA H 4.572 0.05 1 436 44 44 GLU HB2 H 2.078 0.05 2 437 44 44 GLU HB3 H 1.927 0.05 2 438 44 44 GLU HG2 H 2.248 0.05 2 439 44 44 GLU C C 172.191 0.15 1 440 44 44 GLU CA C 55.221 0.15 1 441 44 44 GLU CB C 32.235 0.15 1 442 44 44 GLU CG C 36.268 0.15 1 443 44 44 GLU N N 119.186 0.15 1 444 45 45 ASP H H 8.392 0.05 1 445 45 45 ASP HA H 5.044 0.05 1 446 45 45 ASP HB2 H 2.378 0.05 2 447 45 45 ASP HB3 H 2.806 0.05 2 448 45 45 ASP CA C 53.829 0.15 1 449 45 45 ASP CB C 41.271 0.15 1 450 45 45 ASP N N 121.008 0.15 1 451 46 46 TYR H H 9.307 0.05 1 452 46 46 TYR HA H 4.508 0.05 1 453 46 46 TYR HB2 H 2.898 0.05 2 454 46 46 TYR HB3 H 2.900 0.05 2 455 46 46 TYR HD1 H 6.713 0.05 4 456 46 46 TYR HE1 H 6.084 0.05 4 457 46 46 TYR C C 172.490 0.15 1 458 46 46 TYR CA C 58.416 0.15 1 459 46 46 TYR CB C 39.842 0.15 1 460 46 46 TYR CD1 C 132.441 0.15 4 461 46 46 TYR CE1 C 117.355 0.15 4 462 46 46 TYR N N 124.739 0.15 1 463 47 47 ILE H H 7.204 0.05 1 464 47 47 ILE HA H 4.464 0.05 1 465 47 47 ILE HB H 1.561 0.05 1 466 47 47 ILE HD1 H 0.645 0.05 1 467 47 47 ILE HG12 H 1.034 0.05 2 468 47 47 ILE HG13 H 1.275 0.05 2 469 47 47 ILE HG2 H 0.694 0.05 1 470 47 47 ILE C C 174.754 0.15 1 471 47 47 ILE CA C 58.308 0.15 1 472 47 47 ILE CB C 37.997 0.15 1 473 47 47 ILE CD1 C 11.159 0.15 1 474 47 47 ILE CG1 C 26.699 0.15 1 475 47 47 ILE CG2 C 17.575 0.15 1 476 47 47 ILE N N 128.235 0.15 1 477 48 48 CYS H H 9.441 0.05 1 478 48 48 CYS HA H 4.132 0.05 1 479 48 48 CYS HB2 H 2.570 0.05 2 480 48 48 CYS HB3 H 3.242 0.05 2 481 48 48 CYS C C 175.259 0.15 1 482 48 48 CYS CA C 58.247 0.15 1 483 48 48 CYS CB C 32.230 0.15 1 484 48 48 CYS N N 131.299 0.15 1 485 49 49 ILE H H 7.753 0.05 1 486 49 49 ILE HA H 3.968 0.05 1 487 49 49 ILE HB H 1.902 0.05 1 488 49 49 ILE HD1 H 0.938 0.05 1 489 49 49 ILE HG12 H 1.460 0.05 2 490 49 49 ILE HG13 H 1.287 0.05 2 491 49 49 ILE HG2 H 0.989 0.05 1 492 49 49 ILE C C 177.248 0.15 1 493 49 49 ILE CA C 63.078 0.15 1 494 49 49 ILE CB C 38.535 0.15 1 495 49 49 ILE CD1 C 14.114 0.15 1 496 49 49 ILE CG1 C 27.487 0.15 1 497 49 49 ILE CG2 C 17.550 0.15 1 498 49 49 ILE N N 113.316 0.15 1 499 50 50 ASN H H 8.884 0.05 1 500 50 50 ASN HA H 4.729 0.05 1 501 50 50 ASN HB2 H 2.862 0.05 2 502 50 50 ASN HB3 H 3.018 0.05 2 503 50 50 ASN HD21 H 7.101 0.05 2 504 50 50 ASN HD22 H 8.278 0.05 2 505 50 50 ASN C C 176.793 0.15 1 506 50 50 ASN CA C 55.405 0.15 1 507 50 50 ASN CB C 39.719 0.15 1 508 50 50 ASN N N 121.756 0.15 1 509 50 50 ASN ND2 N 116.325 0.15 1 510 51 51 CYS H H 8.179 0.05 1 511 51 51 CYS HA H 4.121 0.05 1 512 51 51 CYS HB2 H 2.684 0.05 2 513 51 51 CYS HB3 H 2.958 0.05 2 514 51 51 CYS C C 174.880 0.15 1 515 51 51 CYS CA C 61.889 0.15 1 516 51 51 CYS CB C 31.444 0.15 1 517 51 51 CYS N N 123.907 0.15 1 518 52 52 ALA H H 7.298 0.05 1 519 52 52 ALA HA H 3.802 0.05 1 520 52 52 ALA HB H 1.230 0.05 1 521 52 52 ALA CA C 54.764 0.15 1 522 52 52 ALA CB C 19.278 0.15 1 523 52 52 ALA N N 128.056 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 284 '285,286' '290,291,292' '455,456' '460,461' stop_ save_