data_16878 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of AIRE PHD Finger ; _BMRB_accession_number 16878 _BMRB_flat_file_name bmr16878.str _Entry_type new _Submission_date 2010-04-18 _Accession_date 2010-04-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR Structure of AIRE PHD Finger in Complex with unmodified Histone H3 1-20 N-terminal tail' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chakravarty Suvobrata . . 2 Zeng Lei . . 3 ZHOU MING-MING . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 "13C chemical shifts" 163 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16858 'DPF3b bound histone H3 acetylated lys 14' 16859 'DPF3b bound histone N-terminal H3' 16861 'DPF3b bound histone H4 acetylated lys 16' 16865 'DPF3b bound histone H4 acetylated serine 1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and site-specific recognition of histone H3 by the PHD finger of human autoimmune regulator.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19446523 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chakravarty Suvobrata . . 2 Zeng Lei . . 3 Zhou Ming-Ming . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 17 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 670 _Page_last 679 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Reecognition of H3 by the PHD Finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AIRE_PHD_finger_1 $AIRE_PHD_finger_1 Histone_H3_1-20Cys $Histone_H3_1-20Cys ZINC_1 $ZN ZINC_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_AIRE_PHD_finger_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AIRE_PHD_finger_1 _Molecular_mass 6019.845 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSKNEDECAVCRDGGELICC DGCPRAFHLACLSPPLREIP SGTWRCSSCLQATVQE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 ASN 5 GLU 6 ASP 7 GLU 8 CYS 9 ALA 10 VAL 11 CYS 12 ARG 13 ASP 14 GLY 15 GLY 16 GLU 17 LEU 18 ILE 19 CYS 20 CYS 21 ASP 22 GLY 23 CYS 24 PRO 25 ARG 26 ALA 27 PHE 28 HIS 29 LEU 30 ALA 31 CYS 32 LEU 33 SER 34 PRO 35 PRO 36 LEU 37 ARG 38 GLU 39 ILE 40 PRO 41 SER 42 GLY 43 THR 44 TRP 45 ARG 46 CYS 47 SER 48 SER 49 CYS 50 LEU 51 GLN 52 ALA 53 THR 54 VAL 55 GLN 56 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 2KFT "Nmr Solution Structure Of The First Phd Finger Domain Of Human Autoimmune Regulator (Aire) In Complex With Histone H3(1-20cys) " 100.00 56 100.00 100.00 1.50e-31 DBJ BAA23988 "AIRE-1 [Homo sapiens]" 96.43 545 100.00 100.00 6.24e-29 DBJ BAA23989 "AIRE-2 [Homo sapiens]" 96.43 348 100.00 100.00 3.07e-28 DBJ BAA23990 "AIRE-1 [Homo sapiens]" 96.43 545 100.00 100.00 6.24e-29 DBJ BAA23991 "AIRE-2 [Homo sapiens]" 96.43 348 100.00 100.00 3.07e-28 DBJ BAA23992 "AIRE-3 [Homo sapiens]" 96.43 254 100.00 100.00 1.69e-28 EMBL CAA08759 "AIRE [Homo sapiens]" 96.43 515 100.00 100.00 3.33e-29 EMBL CAB10790 "AIRE protein [Homo sapiens]" 96.43 545 100.00 100.00 6.24e-29 GB AAI37269 "AIRE protein [Homo sapiens]" 96.43 348 100.00 100.00 3.07e-28 GB AAI37271 "AIRE protein [Homo sapiens]" 96.43 348 100.00 100.00 3.07e-28 GB AIC54015 "AIRE, partial [synthetic construct]" 96.43 348 100.00 100.00 3.07e-28 GB EAX09441 "hCG401300, isoform CRA_a [Homo sapiens]" 96.43 545 100.00 100.00 6.24e-29 GB EAX09442 "hCG401300, isoform CRA_b [Homo sapiens]" 96.43 254 100.00 100.00 1.69e-28 REF NP_000374 "autoimmune regulator [Homo sapiens]" 96.43 545 100.00 100.00 6.24e-29 REF XP_003419041 "PREDICTED: autoimmune regulator [Loxodonta africana]" 87.50 470 97.96 97.96 1.27e-24 REF XP_004062941 "PREDICTED: autoimmune regulator [Gorilla gorilla gorilla]" 96.43 545 100.00 100.00 6.50e-29 REF XP_006876868 "PREDICTED: autoimmune regulator [Chrysochloris asiatica]" 87.50 556 97.96 97.96 1.24e-24 REF XP_008975805 "PREDICTED: autoimmune regulator [Pan paniscus]" 96.43 526 100.00 100.00 6.55e-29 SP O43918 "RecName: Full=Autoimmune regulator; AltName: Full=Autoimmune polyendocrinopathy candidiasis ectodermal dystrophy protein; Short" 96.43 545 100.00 100.00 6.24e-29 stop_ save_ save_Histone_H3_1-20Cys _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Histone_H3_1-20Cys _Molecular_mass 2293.733 _Mol_thiol_state 'all free' _Details . _Residue_count 21 _Mol_residue_sequence ; ARTKQTARKSTGGKAPRKQL C ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 LYS 5 GLN 6 THR 7 ALA 8 ARG 9 LYS 10 SER 11 THR 12 GLY 13 GLY 14 LYS 15 ALA 16 PRO 17 ARG 18 LYS 19 GLN 20 LEU 21 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 11358 "H3 peptide" 95.24 20 100.00 100.00 6.88e-03 BMRB 16694 H3_Peptide 95.24 20 100.00 100.00 6.88e-03 PDB 2KFT "Nmr Solution Structure Of The First Phd Finger Domain Of Human Autoimmune Regulator (Aire) In Complex With Histone H3(1-20cys) " 100.00 21 100.00 100.00 4.95e-04 PDB 2KWK "Solution Structures Of The Double Phd Fingers Of Human Transcriptional Protein Dpf3b Bound To A H3 Peptide Wild Type" 95.24 20 100.00 100.00 6.88e-03 PDB 2YBA "Crystal Structure Of Nurf55 In Complex With Histone H3" 90.48 19 100.00 100.00 4.27e-02 PDB 3A1B "Crystal Structure Of The Dnmt3a Add Domain In Complex With Histone H3" 95.24 159 100.00 100.00 3.16e-02 DBJ BAB27616 "unnamed protein product [Mus musculus]" 95.24 172 100.00 100.00 1.32e-02 DBJ BAG57022 "unnamed protein product [Homo sapiens]" 95.24 123 100.00 100.00 5.79e-03 DBJ GAC74844 "histones H3 and H4 [Pseudozyma antarctica T-34]" 95.24 484 100.00 100.00 2.65e-02 EMBL CAG04369 "unnamed protein product [Tetraodon nigroviridis]" 95.24 131 100.00 100.00 5.20e-03 EMBL CAG11543 "unnamed protein product [Tetraodon nigroviridis]" 76.19 199 100.00 100.00 7.52e+00 EMBL CAP39588 "Protein CBG23439 [Caenorhabditis briggsae]" 95.24 173 100.00 100.00 1.16e-02 EMBL CAP53898 "histone H3 [Xenoturbella bocki]" 90.48 135 100.00 100.00 2.14e-02 EMBL CAP72538 "histone H3, partial [Ruditapes philippinarum]" 76.19 17 100.00 100.00 2.55e+00 GB AAH67493 "Histone cluster 1, H3i [Homo sapiens]" 95.24 136 100.00 100.00 6.37e-03 GB AAR37358 "histone phosphorylation reporter fusion protein [synthetic construct]" 95.24 742 100.00 100.00 3.01e-03 GB AAT97343 "GDBD-H3-Gcn5-HA fusion protein [Yeast two-hybrid vector pDG1]" 95.24 541 100.00 100.00 1.10e-01 GB AAT97344 "GDBD-H3-Gcn5(F221A)-HA fusion protein [Yeast two-hybrid vector pDG2]" 95.24 541 100.00 100.00 1.29e-01 GB AAX52110 "histone H3 [Anatoma euglypta]" 85.71 125 100.00 100.00 7.43e-02 REF NP_001281095 "uncharacterized protein LOC100194139 [Zea mays]" 95.24 41 100.00 100.00 4.75e-03 REF XP_001061048 "PREDICTED: histone H3.1 [Rattus norvegicus]" 95.24 198 100.00 100.00 1.42e-02 REF XP_001249529 "PREDICTED: histone H3.3 isoform X1 [Bos taurus]" 95.24 136 100.00 100.00 5.68e-03 REF XP_001712222 "h3 [Hemiselmis andersenii]" 95.24 136 100.00 100.00 4.04e-03 REF XP_002029274 "GL16668 [Drosophila persimilis]" 95.24 191 100.00 100.00 6.17e-03 TPG DAA24942 "TPA: histone H3.3B-like [Bos taurus]" 90.48 136 100.00 100.00 3.38e-02 TPG DAA45649 "TPA: histone H3 [Zea mays]" 95.24 165 100.00 100.00 1.17e-02 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 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 no _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 $AIRE_PHD_finger_1 Human 9606 Eukaryota Metazoa Homo sapiens AIRE $Histone_H3_1-20Cys Human 9606 Eukaryota Metazoa Homo sapiens 'Histone H3' 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 $AIRE_PHD_finger_1 'recombinant technology' . . . BL21(DE3) pGEX-4T3 $Histone_H3_1-20Cys 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10mM phosphate buffer, pH 7.0; 250mM NaCl,' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AIRE_PHD_finger_1 0.5 mM '[U-100% 15N]' 'phosphate buffer' 10 mM 'natural abundance' NaCl 250 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 250 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.73 internal direct . . . 1 water C 13 protons ppm 42 internal direct . . . . water N 15 nitrogen ppm 118 internal direct . . . 1 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 '3D HN(COCA)CB' 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 AIRE_PHD_finger_1 _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 3 3 LYS HA H 4.356 . 1 2 3 3 LYS HB2 H 1.803 . 2 3 3 3 LYS HB3 H 1.736 . 2 4 3 3 LYS HD2 H 1.633 . 2 5 3 3 LYS HE2 H 2.948 . 2 6 3 3 LYS HG2 H 1.383 . 2 7 3 3 LYS CA C 56.810 . 1 8 3 3 LYS CB C 33.250 . 1 9 3 3 LYS CD C 28.960 . 1 10 3 3 LYS CE C 41.940 . 1 11 3 3 LYS CG C 24.690 . 1 12 4 4 ASN HA H 5.267 . 1 13 4 4 ASN HB2 H 2.578 . 2 14 4 4 ASN HB3 H 2.380 . 2 15 4 4 ASN CA C 53.210 . 1 16 4 4 ASN CB C 42.910 . 1 17 5 5 GLU H H 8.723 . 1 18 5 5 GLU HA H 4.019 . 1 19 5 5 GLU HB2 H 2.111 . 2 20 5 5 GLU HG2 H 2.378 . 2 21 5 5 GLU HG3 H 2.265 . 2 22 5 5 GLU CA C 56.850 . 1 23 5 5 GLU CB C 31.158 . 1 24 5 5 GLU CG C 37.150 . 1 25 5 5 GLU N N 119.960 . 1 26 6 6 ASP H H 8.211 . 1 27 6 6 ASP HA H 4.477 . 1 28 6 6 ASP HB2 H 2.905 . 2 29 6 6 ASP HB3 H 2.411 . 2 30 6 6 ASP CA C 53.990 . 1 31 6 6 ASP CB C 41.860 . 1 32 6 6 ASP N N 118.220 . 1 33 7 7 GLU H H 7.231 . 1 34 7 7 GLU HA H 4.084 . 1 35 7 7 GLU HB2 H 1.484 . 2 36 7 7 GLU HG2 H 1.944 . 2 37 7 7 GLU HG3 H 1.746 . 2 38 7 7 GLU CA C 53.976 . 1 39 7 7 GLU CB C 33.140 . 1 40 7 7 GLU CG C 35.239 . 1 41 7 7 GLU N N 116.179 . 1 42 8 8 CYS H H 8.170 . 1 43 8 8 CYS HA H 4.068 . 1 44 8 8 CYS HB2 H 3.320 . 2 45 8 8 CYS HB3 H 1.989 . 2 46 8 8 CYS CA C 57.740 . 1 47 8 8 CYS CB C 31.250 . 1 48 8 8 CYS N N 122.270 . 1 49 9 9 ALA H H 9.020 . 1 50 9 9 ALA HA H 3.956 . 1 51 9 9 ALA HB H 1.210 . 1 52 9 9 ALA CA C 54.700 . 1 53 9 9 ALA CB C 18.900 . 1 54 9 9 ALA N N 111.380 . 1 55 10 10 VAL H H 9.006 . 1 56 10 10 VAL HA H 4.032 . 1 57 10 10 VAL HB H 2.328 . 1 58 10 10 VAL HG1 H 1.308 . 2 59 10 10 VAL HG2 H 1.109 . 2 60 10 10 VAL CA C 65.264 . 1 61 10 10 VAL CB C 33.694 . 1 62 10 10 VAL CG1 C 21.355 . 1 63 10 10 VAL CG2 C 20.460 . 1 64 10 10 VAL N N 119.630 . 1 65 11 11 CYS H H 8.051 . 1 66 11 11 CYS HA H 4.894 . 1 67 11 11 CYS HB2 H 3.315 . 2 68 11 11 CYS HB3 H 2.906 . 2 69 11 11 CYS CA C 59.240 . 1 70 11 11 CYS CB C 31.590 . 1 71 11 11 CYS N N 117.354 . 1 72 12 12 ARG H H 8.048 . 1 73 12 12 ARG HA H 4.039 . 1 74 12 12 ARG HB2 H 2.120 . 2 75 12 12 ARG HB3 H 2.020 . 2 76 12 12 ARG HD2 H 3.110 . 2 77 12 12 ARG HG2 H 1.600 . 2 78 12 12 ARG HG3 H 1.392 . 2 79 12 12 ARG CA C 57.300 . 1 80 12 12 ARG CB C 26.070 . 1 81 12 12 ARG CD C 42.180 . 1 82 12 12 ARG CG C 26.370 . 1 83 12 12 ARG N N 116.850 . 1 84 13 13 ASP H H 8.332 . 1 85 13 13 ASP HA H 5.346 . 1 86 13 13 ASP HB2 H 2.940 . 2 87 13 13 ASP HB3 H 2.710 . 2 88 13 13 ASP CA C 51.330 . 1 89 13 13 ASP CB C 44.105 . 1 90 13 13 ASP N N 120.130 . 1 91 14 14 GLY H H 8.438 . 1 92 14 14 GLY HA2 H 4.143 . 2 93 14 14 GLY HA3 H 3.890 . 2 94 14 14 GLY CA C 43.860 . 1 95 14 14 GLY N N 128.950 . 1 96 15 15 GLY H H 8.605 . 1 97 15 15 GLY HA2 H 4.585 . 2 98 15 15 GLY HA3 H 3.729 . 2 99 15 15 GLY CA C 44.100 . 1 100 15 15 GLY N N 109.340 . 1 101 16 16 GLU H H 8.755 . 1 102 16 16 GLU HA H 4.231 . 1 103 16 16 GLU HB2 H 2.110 . 2 104 16 16 GLU HB3 H 2.010 . 2 105 16 16 GLU CA C 56.880 . 1 106 16 16 GLU CB C 29.560 . 1 107 16 16 GLU N N 125.320 . 1 108 17 17 LEU H H 8.062 . 1 109 17 17 LEU HA H 4.862 . 1 110 17 17 LEU HB2 H 1.258 . 2 111 17 17 LEU HB3 H 1.026 . 2 112 17 17 LEU HD1 H 0.228 . 2 113 17 17 LEU HD2 H -0.187 . 2 114 17 17 LEU HG H 1.276 . 1 115 17 17 LEU CA C 52.978 . 1 116 17 17 LEU CB C 44.740 . 1 117 17 17 LEU CD1 C 26.000 . 1 118 17 17 LEU CD2 C 22.571 . 1 119 17 17 LEU CG C 25.893 . 1 120 17 17 LEU N N 125.640 . 1 121 18 18 ILE H H 9.308 . 1 122 18 18 ILE HA H 4.733 . 1 123 18 18 ILE HB H 1.195 . 1 124 18 18 ILE HD1 H -0.376 . 1 125 18 18 ILE HG12 H 1.165 . 1 126 18 18 ILE HG13 H 0.667 . 1 127 18 18 ILE HG2 H 0.371 . 2 128 18 18 ILE CA C 59.710 . 1 129 18 18 ILE CB C 40.393 . 1 130 18 18 ILE CD1 C 13.920 . 1 131 18 18 ILE CG1 C 28.050 . 2 132 18 18 ILE CG2 C 15.351 . 1 133 18 18 ILE N N 120.280 . 1 134 19 19 CYS HA H 4.554 . 1 135 19 19 CYS HB2 H 3.320 . 2 136 19 19 CYS HB3 H 2.880 . 2 137 19 19 CYS CA C 59.370 . 1 138 19 19 CYS CB C 31.800 . 1 139 20 20 CYS H H 8.624 . 1 140 20 20 CYS HA H 4.794 . 1 141 20 20 CYS HB2 H 3.794 . 2 142 20 20 CYS HB3 H 2.868 . 2 143 20 20 CYS CA C 61.740 . 1 144 20 20 CYS CB C 30.080 . 1 145 20 20 CYS N N 126.140 . 1 146 21 21 ASP H H 8.295 . 1 147 21 21 ASP HA H 4.948 . 1 148 21 21 ASP HB2 H 2.880 . 2 149 21 21 ASP HB3 H 2.580 . 2 150 21 21 ASP CA C 56.560 . 1 151 21 21 ASP CB C 41.370 . 1 152 21 21 ASP N N 120.443 . 1 153 22 22 GLY H H 10.512 . 1 154 22 22 GLY HA2 H 4.299 . 2 155 22 22 GLY HA3 H 3.911 . 2 156 22 22 GLY N N 113.090 . 1 157 23 23 CYS H H 7.968 . 1 158 23 23 CYS HA H 4.974 . 1 159 23 23 CYS HB2 H 3.178 . 2 160 23 23 CYS HB3 H 2.655 . 2 161 23 23 CYS CA C 57.530 . 1 162 23 23 CYS CB C 30.565 . 1 163 23 23 CYS N N 124.059 . 1 164 24 24 PRO HA H 4.785 . 1 165 24 24 PRO HB2 H 2.443 . 2 166 24 24 PRO HB3 H 1.954 . 2 167 24 24 PRO HD2 H 3.767 . 2 168 24 24 PRO HD3 H 3.497 . 2 169 24 24 PRO HG2 H 1.946 . 2 170 24 24 PRO HG3 H 1.851 . 2 171 24 24 PRO CA C 63.750 . 1 172 24 24 PRO CB C 32.124 . 1 173 24 24 PRO CD C 50.869 . 1 174 24 24 PRO CG C 27.810 . 1 175 25 25 ARG H H 8.732 . 1 176 25 25 ARG HA H 4.041 . 1 177 25 25 ARG HB2 H 1.907 . 2 178 25 25 ARG HB3 H 1.456 . 2 179 25 25 ARG HD2 H 3.485 . 2 180 25 25 ARG HD3 H 3.126 . 2 181 25 25 ARG HG2 H 2.080 . 2 182 25 25 ARG HG3 H 1.645 . 2 183 25 25 ARG CA C 58.830 . 1 184 25 25 ARG CB C 32.700 . 1 185 25 25 ARG CD C 44.220 . 1 186 25 25 ARG CG C 29.480 . 1 187 25 25 ARG N N 120.290 . 1 188 26 26 ALA H H 8.595 . 1 189 26 26 ALA HA H 5.357 . 1 190 26 26 ALA HB H 1.072 . 1 191 26 26 ALA CA C 50.490 . 1 192 26 26 ALA CB C 23.550 . 1 193 26 26 ALA N N 124.400 . 1 194 27 27 PHE H H 8.846 . 1 195 27 27 PHE HA H 5.645 . 1 196 27 27 PHE HB2 H 3.042 . 2 197 27 27 PHE HB3 H 2.389 . 2 198 27 27 PHE HD1 H 7.243 . 3 199 27 27 PHE HE1 H 7.330 . 3 200 27 27 PHE HZ H 7.351 . 1 201 27 27 PHE CA C 57.024 . 1 202 27 27 PHE CB C 45.286 . 1 203 27 27 PHE CD1 C 132.697 . 3 204 27 27 PHE CE1 C 131.400 . 3 205 27 27 PHE CZ C 129.890 . 1 206 27 27 PHE N N 113.607 . 1 207 28 28 HIS H H 8.652 . 1 208 28 28 HIS HA H 4.941 . 1 209 28 28 HIS HB2 H 3.663 . 2 210 28 28 HIS HB3 H 3.539 . 2 211 28 28 HIS HD2 H 7.410 . 3 212 28 28 HIS HE1 H 7.309 . 3 213 28 28 HIS CA C 58.470 . 1 214 28 28 HIS CB C 30.750 . 1 215 28 28 HIS CD2 C 118.890 . 1 216 28 28 HIS CE1 C 138.950 . 1 217 28 28 HIS N N 121.180 . 1 218 29 29 LEU H H 8.956 . 1 219 29 29 LEU HA H 3.816 . 1 220 29 29 LEU HB2 H 1.811 . 2 221 29 29 LEU HB3 H 1.555 . 2 222 29 29 LEU HD1 H 0.650 . 2 223 29 29 LEU HD2 H 0.527 . 2 224 29 29 LEU HG H 1.648 . 1 225 29 29 LEU CA C 59.014 . 1 226 29 29 LEU CB C 40.150 . 1 227 29 29 LEU CD1 C 24.899 . 1 228 29 29 LEU CD2 C 23.319 . 1 229 29 29 LEU CG C 27.570 . 1 230 29 29 LEU N N 124.560 . 1 231 30 30 ALA H H 8.285 . 1 232 30 30 ALA HA H 4.314 . 1 233 30 30 ALA HB H 1.453 . 1 234 30 30 ALA CA C 53.413 . 1 235 30 30 ALA CB C 18.463 . 1 236 30 30 ALA N N 114.361 . 1 237 31 31 CYS H H 7.579 . 1 238 31 31 CYS HA H 4.344 . 1 239 31 31 CYS HB2 H 3.301 . 2 240 31 31 CYS HB3 H 3.032 . 2 241 31 31 CYS CA C 61.300 . 1 242 31 31 CYS CB C 30.845 . 1 243 31 31 CYS N N 115.617 . 1 244 32 32 LEU H H 6.744 . 1 245 32 32 LEU HA H 4.082 . 1 246 32 32 LEU HB2 H 1.847 . 2 247 32 32 LEU HB3 H 1.389 . 2 248 32 32 LEU HD1 H 0.752 . 2 249 32 32 LEU HD2 H 0.456 . 2 250 32 32 LEU HG H 1.804 . 1 251 32 32 LEU CA C 55.203 . 1 252 32 32 LEU CB C 43.954 . 1 253 32 32 LEU CD1 C 26.850 . 1 254 32 32 LEU CD2 C 23.518 . 1 255 32 32 LEU CG C 26.850 . 1 256 32 32 LEU N N 120.667 . 1 257 33 33 SER H H 7.940 . 1 258 33 33 SER HA H 4.732 . 1 259 33 33 SER HB2 H 3.740 . 2 260 33 33 SER HB3 H 3.624 . 2 261 33 33 SER CA C 54.150 . 1 262 33 33 SER CB C 64.610 . 1 263 33 33 SER N N 113.406 . 1 264 34 34 PRO HA H 5.069 . 1 265 34 34 PRO HB2 H 2.418 . 2 266 34 34 PRO HB3 H 2.045 . 2 267 34 34 PRO HD2 H 3.629 . 2 268 34 34 PRO HD3 H 3.470 . 2 269 34 34 PRO HG2 H 1.925 . 2 270 34 34 PRO HG3 H 1.834 . 2 271 34 34 PRO CA C 62.310 . 1 272 34 34 PRO CB C 32.840 . 1 273 34 34 PRO CD C 50.335 . 1 274 34 34 PRO CG C 24.930 . 1 275 35 35 PRO HA H 4.292 . 1 276 35 35 PRO HB2 H 2.256 . 2 277 35 35 PRO HB3 H 1.725 . 2 278 35 35 PRO HD2 H 3.793 . 2 279 35 35 PRO HD3 H 3.618 . 2 280 35 35 PRO HG2 H 2.090 . 2 281 35 35 PRO HG3 H 2.000 . 2 282 35 35 PRO CA C 63.425 . 1 283 35 35 PRO CB C 32.486 . 1 284 35 35 PRO CD C 50.090 . 1 285 35 35 PRO CG C 27.470 . 1 286 36 36 LEU H H 7.337 . 1 287 36 36 LEU HA H 4.560 . 1 288 36 36 LEU HB2 H 1.475 . 2 289 36 36 LEU HD1 H 0.654 . 2 290 36 36 LEU HD2 H 0.817 . 2 291 36 36 LEU HG H 1.695 . 1 292 36 36 LEU CA C 53.705 . 1 293 36 36 LEU CB C 44.671 . 1 294 36 36 LEU CD1 C 24.695 . 1 295 36 36 LEU CD2 C 22.864 . 1 296 36 36 LEU CG C 27.330 . 1 297 36 36 LEU N N 120.941 . 1 298 37 37 ARG H H 8.662 . 1 299 37 37 ARG HA H 4.233 . 1 300 37 37 ARG HB2 H 1.870 . 2 301 37 37 ARG HB3 H 1.690 . 2 302 37 37 ARG HD2 H 3.145 . 2 303 37 37 ARG HG2 H 1.610 . 2 304 37 37 ARG HG3 H 1.550 . 2 305 37 37 ARG CA C 56.633 . 1 306 37 37 ARG CB C 31.412 . 1 307 37 37 ARG CD C 43.130 . 1 308 37 37 ARG CG C 27.330 . 1 309 37 37 ARG N N 118.789 . 1 310 38 38 GLU H H 7.336 . 1 311 38 38 GLU HA H 4.454 . 1 312 38 38 GLU HB2 H 1.920 . 2 313 38 38 GLU HB3 H 1.760 . 2 314 38 38 GLU HG2 H 2.020 . 2 315 38 38 GLU CA C 54.096 . 1 316 38 38 GLU CB C 32.736 . 1 317 38 38 GLU CG C 35.470 . 1 318 38 38 GLU N N 115.407 . 1 319 39 39 ILE H H 8.614 . 1 320 39 39 ILE HA H 3.855 . 1 321 39 39 ILE HB H 1.708 . 1 322 39 39 ILE HD1 H 0.749 . 1 323 39 39 ILE HG12 H 1.550 . 1 324 39 39 ILE HG13 H 0.911 . 1 325 39 39 ILE HG2 H 0.774 . 2 326 39 39 ILE CA C 59.650 . 1 327 39 39 ILE CB C 38.500 . 1 328 39 39 ILE CD1 C 12.810 . 1 329 39 39 ILE CG1 C 28.290 . 2 330 39 39 ILE CG2 C 17.510 . 1 331 39 39 ILE N N 124.029 . 1 332 40 40 PRO HA H 4.467 . 1 333 40 40 PRO HB2 H 2.359 . 2 334 40 40 PRO HB3 H 1.937 . 2 335 40 40 PRO HD2 H 3.820 . 2 336 40 40 PRO HD3 H 3.089 . 2 337 40 40 PRO HG2 H 1.836 . 2 338 40 40 PRO HG3 H 1.746 . 2 339 40 40 PRO CA C 62.950 . 1 340 40 40 PRO CB C 32.530 . 1 341 40 40 PRO CD C 50.903 . 1 342 40 40 PRO CG C 27.090 . 1 343 41 41 SER H H 8.509 . 1 344 41 41 SER HA H 4.347 . 1 345 41 41 SER HB2 H 3.881 . 2 346 41 41 SER CA C 58.960 . 1 347 41 41 SER CB C 64.050 . 1 348 41 41 SER N N 116.580 . 1 349 42 42 GLY H H 8.351 . 1 350 42 42 GLY HA2 H 4.340 . 2 351 42 42 GLY HA3 H 4.008 . 2 352 42 42 GLY CA C 45.250 . 1 353 42 42 GLY N N 111.340 . 1 354 43 43 THR HA H 4.348 . 1 355 43 43 THR HB H 4.117 . 1 356 43 43 THR HG2 H 1.211 . 1 357 43 43 THR CA C 62.600 . 1 358 43 43 THR CB C 69.700 . 1 359 43 43 THR CG2 C 21.101 . 1 360 44 44 TRP H H 8.966 . 1 361 44 44 TRP HA H 4.331 . 1 362 44 44 TRP HB2 H 3.215 . 2 363 44 44 TRP HB3 H 2.980 . 2 364 44 44 TRP HD1 H 7.211 . 1 365 44 44 TRP HE1 H 9.767 . 3 366 44 44 TRP HE3 H 7.350 . 3 367 44 44 TRP HH2 H 6.308 . 1 368 44 44 TRP HZ2 H 7.084 . 3 369 44 44 TRP HZ3 H 6.700 . 3 370 44 44 TRP CA C 59.882 . 1 371 44 44 TRP CB C 32.227 . 1 372 44 44 TRP CD1 C 126.010 . 3 373 44 44 TRP CE3 C 121.260 . 3 374 44 44 TRP CH2 C 123.850 . 1 375 44 44 TRP CZ2 C 114.367 . 3 376 44 44 TRP CZ3 C 119.970 . 3 377 44 44 TRP N N 128.820 . 1 378 44 44 TRP NE1 N 128.240 . 1 379 45 45 ARG H H 6.771 . 1 380 45 45 ARG HA H 5.156 . 1 381 45 45 ARG HB2 H 1.274 . 2 382 45 45 ARG HB3 H 1.158 . 2 383 45 45 ARG HD2 H 2.936 . 2 384 45 45 ARG HD3 H 2.886 . 2 385 45 45 ARG HG2 H 1.476 . 2 386 45 45 ARG HG3 H 1.263 . 2 387 45 45 ARG CA C 53.157 . 1 388 45 45 ARG CB C 34.825 . 1 389 45 45 ARG CD C 43.380 . 1 390 45 45 ARG CG C 28.530 . 1 391 45 45 ARG N N 124.265 . 1 392 46 46 CYS H H 9.197 . 1 393 46 46 CYS HA H 3.681 . 1 394 46 46 CYS HB2 H 3.209 . 2 395 46 46 CYS HB3 H 2.667 . 2 396 46 46 CYS CA C 57.513 . 1 397 46 46 CYS CB C 32.998 . 1 398 46 46 CYS N N 124.586 . 1 399 47 47 SER H H 8.213 . 1 400 47 47 SER HA H 3.924 . 1 401 47 47 SER HB2 H 3.900 . 2 402 47 47 SER CA C 61.653 . 1 403 47 47 SER CB C 62.970 . 1 404 47 47 SER N N 111.881 . 1 405 48 48 SER H H 8.232 . 1 406 48 48 SER HA H 4.317 . 1 407 48 48 SER HB2 H 3.980 . 2 408 48 48 SER HB3 H 3.921 . 2 409 48 48 SER CA C 61.961 . 1 410 48 48 SER CB C 62.948 . 1 411 48 48 SER N N 119.204 . 1 412 49 49 CYS H H 8.350 . 1 413 49 49 CYS HA H 3.896 . 1 414 49 49 CYS HB2 H 2.803 . 2 415 49 49 CYS HB3 H 2.706 . 2 416 49 49 CYS CA C 65.055 . 1 417 49 49 CYS CB C 28.780 . 1 418 49 49 CYS N N 125.925 . 1 419 50 50 LEU H H 8.038 . 1 420 50 50 LEU HA H 3.959 . 1 421 50 50 LEU HB2 H 1.514 . 2 422 50 50 LEU HB3 H 1.398 . 2 423 50 50 LEU HD1 H 0.665 . 2 424 50 50 LEU HD2 H 0.659 . 2 425 50 50 LEU HG H 1.408 . 1 426 50 50 LEU CA C 56.670 . 1 427 50 50 LEU CB C 42.220 . 1 428 50 50 LEU CD1 C 25.414 . 1 429 50 50 LEU CD2 C 23.100 . 1 430 50 50 LEU CG C 26.378 . 1 431 50 50 LEU N N 119.740 . 1 432 51 51 GLN H H 7.650 . 1 433 51 51 GLN HA H 4.145 . 1 434 51 51 GLN HB2 H 2.121 . 2 435 51 51 GLN HB3 H 2.054 . 2 436 51 51 GLN HG2 H 2.432 . 2 437 51 51 GLN HG3 H 2.378 . 2 438 51 51 GLN CA C 56.890 . 1 439 51 51 GLN CB C 29.050 . 1 440 51 51 GLN CG C 33.800 . 1 441 51 51 GLN N N 118.400 . 1 442 52 52 ALA H H 7.720 . 1 443 52 52 ALA HA H 4.301 . 1 444 52 52 ALA HB H 1.394 . 1 445 52 52 ALA CA C 53.080 . 1 446 52 52 ALA CB C 19.400 . 1 447 52 52 ALA N N 122.740 . 1 448 53 53 THR H H 7.913 . 1 449 53 53 THR HA H 4.281 . 1 450 53 53 THR HB H 4.154 . 1 451 53 53 THR HG2 H 1.180 . 1 452 53 53 THR CA C 62.346 . 1 453 53 53 THR CB C 70.080 . 1 454 53 53 THR CG2 C 21.580 . 1 455 53 53 THR N N 112.960 . 1 456 54 54 VAL H H 8.054 . 1 457 54 54 VAL HA H 4.083 . 1 458 54 54 VAL HB H 2.044 . 1 459 54 54 VAL HG1 H 0.901 . 2 460 54 54 VAL HG2 H 0.901 . 2 461 54 54 VAL CA C 62.503 . 1 462 54 54 VAL CB C 32.973 . 1 463 54 54 VAL CG1 C 21.100 . 1 464 54 54 VAL CG2 C 20.620 . 1 465 54 54 VAL N N 123.078 . 1 466 55 55 GLN H H 8.429 . 1 467 55 55 GLN HA H 4.342 . 1 468 55 55 GLN HB2 H 2.080 . 2 469 55 55 GLN HB3 H 1.935 . 2 470 55 55 GLN HG2 H 2.320 . 2 471 55 55 GLN CA C 55.820 . 1 472 55 55 GLN CB C 29.944 . 1 473 55 55 GLN N N 125.400 . 1 474 56 56 GLU H H 8.097 . 1 475 56 56 GLU HA H 4.085 . 1 476 56 56 GLU HB2 H 2.132 . 2 477 56 56 GLU HB3 H 1.880 . 2 478 56 56 GLU CA C 58.290 . 1 479 56 56 GLU CB C 31.330 . 1 480 56 56 GLU N N 128.690 . 1 stop_ save_