data_11347 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PHD domain in PHD finger protein 21A ; _BMRB_accession_number 11347 _BMRB_flat_file_name bmr11347.str _Entry_type original _Submission_date 2010-09-07 _Accession_date 2010-09-07 _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 He F. . . 2 Muto Y. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Shirouzu M. . . 6 Terada T. . . 7 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 303 "13C chemical shifts" 224 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-09-07 original author . stop_ _Original_release_date 2011-09-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the PHD domain in PHD finger protein 21A' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He F. . . 2 Muto Y. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Shirouzu M. . . 6 Terada T. . . 7 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PHD finger protein 21A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PHD domain' $entity_1 'ZINC ION no.1' $ZN 'ZINC ION no.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 'PHD domain' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSSGSSGHEDFCSVCRKSGQ LLMCDTCSRVYHLDCLDPPL KTIPKGMWICPRCQDQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 HIS 9 GLU 10 ASP 11 PHE 12 CYS 13 SER 14 VAL 15 CYS 16 ARG 17 LYS 18 SER 19 GLY 20 GLN 21 LEU 22 LEU 23 MET 24 CYS 25 ASP 26 THR 27 CYS 28 SER 29 ARG 30 VAL 31 TYR 32 HIS 33 LEU 34 ASP 35 CYS 36 LEU 37 ASP 38 PRO 39 PRO 40 LEU 41 LYS 42 THR 43 ILE 44 PRO 45 LYS 46 GLY 47 MET 48 TRP 49 ILE 50 CYS 51 PRO 52 ARG 53 CYS 54 GLN 55 ASP 56 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2PUY "Crystal Structure Of The Bhc80 Phd Finger" 87.50 60 100.00 100.00 9.27e-28 PDB 2YQL "Solution Structure Of The Phd Domain In Phd Finger Protein 21a" 100.00 56 100.00 100.00 4.17e-32 DBJ BAB14492 "unnamed protein product [Homo sapiens]" 87.50 634 100.00 100.00 3.08e-29 DBJ BAB21787 "KIAA1696 protein [Homo sapiens]" 87.50 635 100.00 100.00 3.01e-29 DBJ BAC29735 "unnamed protein product [Mus musculus]" 87.50 604 97.96 100.00 3.15e-27 DBJ BAC65327 "PFTF1 [Mus musculus]" 87.50 556 97.96 100.00 1.68e-27 DBJ BAC98234 "mKIAA1696 protein [Mus musculus]" 87.50 660 97.96 100.00 9.76e-28 EMBL CAH10542 "hypothetical protein [Homo sapiens]" 87.50 560 100.00 100.00 1.23e-28 EMBL CDQ58507 "unnamed protein product [Oncorhynchus mykiss]" 60.71 554 97.06 100.00 1.93e-17 GB AAF64262 "BM-006 [Homo sapiens]" 87.50 328 100.00 100.00 1.29e-27 GB AAH15714 "PHF21A protein [Homo sapiens]" 87.50 680 100.00 100.00 6.14e-29 GB AAH19181 "PHD finger protein 21A [Mus musculus]" 87.50 556 97.96 100.00 1.34e-27 GB AAM09095 "BRAF35/HDAC2 complex 80 kDa protein [Homo sapiens]" 87.50 634 100.00 100.00 3.08e-29 GB ABZ92334 "PHD finger protein 21A [synthetic construct]" 87.50 680 100.00 100.00 6.14e-29 REF NP_001095272 "PHD finger protein 21A isoform a [Homo sapiens]" 87.50 680 100.00 100.00 6.14e-29 REF NP_001103160 "PHD finger protein 21A isoform 2 [Mus musculus]" 87.50 688 97.96 100.00 8.07e-28 REF NP_001103161 "PHD finger protein 21A isoform 3 [Mus musculus]" 87.50 604 97.96 100.00 3.15e-27 REF NP_001186576 "PHD finger protein 21A [Gallus gallus]" 87.50 679 97.96 100.00 4.24e-29 REF NP_001193126 "PHD finger protein 21A [Bos taurus]" 87.50 681 100.00 100.00 1.14e-28 SP Q6ZPK0 "RecName: Full=PHD finger protein 21A; AltName: Full=BHC80a; AltName: Full=BRAF35-HDAC complex protein BHC80; Short=mBHC80" 87.50 659 97.96 100.00 9.72e-28 SP Q96BD5 "RecName: Full=PHD finger protein 21A; AltName: Full=BHC80a; AltName: Full=BRAF35-HDAC complex protein BHC80" 87.50 680 100.00 100.00 6.14e-29 TPG DAA21793 "TPA: PHD finger protein 21A isoform 1 [Bos taurus]" 87.50 635 100.00 100.00 6.01e-29 TPG DAA21794 "TPA: PHD finger protein 21A isoform 2 [Bos taurus]" 87.50 681 100.00 100.00 1.14e-28 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 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 . _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 $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P061030-12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0mM 13C, 15N-labeled {protein;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'PHD domain' _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 6 6 SER HA H 4.419 0.030 1 2 6 6 SER HB2 H 3.844 0.030 1 3 6 6 SER HB3 H 3.844 0.030 1 4 6 6 SER C C 174.977 0.300 1 5 6 6 SER CA C 58.582 0.300 1 6 6 6 SER CB C 63.802 0.300 1 7 7 7 GLY H H 8.352 0.030 1 8 7 7 GLY HA2 H 3.882 0.030 1 9 7 7 GLY HA3 H 3.882 0.030 1 10 7 7 GLY C C 173.597 0.300 1 11 7 7 GLY CA C 45.257 0.300 1 12 7 7 GLY N N 110.681 0.300 1 13 8 8 HIS H H 8.064 0.030 1 14 8 8 HIS HA H 4.730 0.030 1 15 8 8 HIS HB2 H 2.867 0.030 2 16 8 8 HIS HB3 H 3.182 0.030 2 17 8 8 HIS HD2 H 7.192 0.030 1 18 8 8 HIS HE1 H 8.339 0.030 1 19 8 8 HIS C C 174.756 0.300 1 20 8 8 HIS CA C 55.898 0.300 1 21 8 8 HIS CB C 31.280 0.300 1 22 8 8 HIS CD2 C 120.087 0.300 1 23 8 8 HIS CE1 C 137.088 0.300 1 24 8 8 HIS N N 117.343 0.300 1 25 9 9 GLU H H 8.633 0.030 1 26 9 9 GLU HA H 4.097 0.030 1 27 9 9 GLU HB2 H 1.851 0.030 1 28 9 9 GLU HB3 H 1.851 0.030 1 29 9 9 GLU HG2 H 2.167 0.030 1 30 9 9 GLU HG3 H 2.167 0.030 1 31 9 9 GLU C C 174.853 0.300 1 32 9 9 GLU CA C 56.370 0.300 1 33 9 9 GLU CB C 30.620 0.300 1 34 9 9 GLU CG C 36.921 0.300 1 35 9 9 GLU N N 121.049 0.300 1 36 10 10 ASP H H 8.058 0.030 1 37 10 10 ASP HA H 4.369 0.030 1 38 10 10 ASP HB2 H 2.118 0.030 2 39 10 10 ASP HB3 H 2.068 0.030 2 40 10 10 ASP C C 174.350 0.300 1 41 10 10 ASP CA C 53.805 0.300 1 42 10 10 ASP CB C 41.969 0.300 1 43 10 10 ASP N N 117.573 0.300 1 44 11 11 PHE H H 7.087 0.030 1 45 11 11 PHE HA H 4.300 0.030 1 46 11 11 PHE HB2 H 2.467 0.030 2 47 11 11 PHE HB3 H 2.410 0.030 2 48 11 11 PHE HD1 H 6.948 0.030 1 49 11 11 PHE HD2 H 6.948 0.030 1 50 11 11 PHE HE1 H 7.240 0.030 1 51 11 11 PHE HE2 H 7.240 0.030 1 52 11 11 PHE C C 172.703 0.300 1 53 11 11 PHE CA C 54.851 0.300 1 54 11 11 PHE CB C 41.419 0.300 1 55 11 11 PHE CD1 C 132.169 0.300 1 56 11 11 PHE CD2 C 132.169 0.300 1 57 11 11 PHE CE1 C 130.968 0.300 1 58 11 11 PHE CE2 C 130.968 0.300 1 59 11 11 PHE N N 114.192 0.300 1 60 12 12 CYS H H 8.242 0.030 1 61 12 12 CYS HA H 3.817 0.030 1 62 12 12 CYS HB2 H 3.336 0.030 2 63 12 12 CYS HB3 H 2.197 0.030 2 64 12 12 CYS C C 177.509 0.300 1 65 12 12 CYS CA C 58.841 0.300 1 66 12 12 CYS CB C 31.381 0.300 1 67 12 12 CYS N N 122.595 0.300 1 68 13 13 SER H H 8.885 0.030 1 69 13 13 SER HA H 4.085 0.030 1 70 13 13 SER HB2 H 3.694 0.030 2 71 13 13 SER HB3 H 3.491 0.030 2 72 13 13 SER C C 174.221 0.300 1 73 13 13 SER CA C 62.371 0.300 1 74 13 13 SER CB C 64.650 0.300 1 75 13 13 SER N N 125.797 0.300 1 76 14 14 VAL H H 9.143 0.030 1 77 14 14 VAL HA H 4.055 0.030 1 78 14 14 VAL HB H 2.283 0.030 1 79 14 14 VAL HG1 H 1.240 0.030 1 80 14 14 VAL HG2 H 1.074 0.030 1 81 14 14 VAL C C 176.975 0.300 1 82 14 14 VAL CA C 65.299 0.300 1 83 14 14 VAL CB C 33.106 0.300 1 84 14 14 VAL CG1 C 21.590 0.300 2 85 14 14 VAL CG2 C 20.463 0.300 2 86 14 14 VAL N N 123.107 0.300 1 87 15 15 CYS H H 8.059 0.030 1 88 15 15 CYS HA H 4.879 0.030 1 89 15 15 CYS HB2 H 2.895 0.030 2 90 15 15 CYS HB3 H 3.247 0.030 2 91 15 15 CYS C C 175.634 0.300 1 92 15 15 CYS CA C 59.020 0.300 1 93 15 15 CYS CB C 31.657 0.300 1 94 15 15 CYS N N 117.128 0.300 1 95 16 16 ARG H H 8.000 0.030 1 96 16 16 ARG HA H 4.070 0.030 1 97 16 16 ARG HB2 H 2.028 0.030 2 98 16 16 ARG HB3 H 1.880 0.030 2 99 16 16 ARG HD2 H 3.062 0.030 1 100 16 16 ARG HD3 H 3.062 0.030 1 101 16 16 ARG HG2 H 1.487 0.030 2 102 16 16 ARG HG3 H 1.397 0.030 2 103 16 16 ARG C C 174.759 0.300 1 104 16 16 ARG CA C 57.378 0.300 1 105 16 16 ARG CB C 26.207 0.300 1 106 16 16 ARG CD C 42.468 0.300 1 107 16 16 ARG CG C 27.187 0.300 1 108 16 16 ARG N N 116.395 0.300 1 109 17 17 LYS H H 8.276 0.030 1 110 17 17 LYS HA H 4.943 0.030 1 111 17 17 LYS HB2 H 2.143 0.030 1 112 17 17 LYS HB3 H 2.143 0.030 1 113 17 17 LYS HD2 H 1.621 0.030 1 114 17 17 LYS HD3 H 1.621 0.030 1 115 17 17 LYS HE2 H 2.965 0.030 1 116 17 17 LYS HE3 H 2.965 0.030 1 117 17 17 LYS HG2 H 1.570 0.030 2 118 17 17 LYS HG3 H 1.439 0.030 2 119 17 17 LYS C C 176.906 0.300 1 120 17 17 LYS CA C 55.527 0.300 1 121 17 17 LYS CB C 34.825 0.300 1 122 17 17 LYS CD C 29.000 0.300 1 123 17 17 LYS CE C 42.222 0.300 1 124 17 17 LYS CG C 25.386 0.300 1 125 17 17 LYS N N 118.565 0.300 1 126 18 18 SER H H 8.634 0.030 1 127 18 18 SER HA H 4.673 0.030 1 128 18 18 SER HB2 H 4.006 0.030 2 129 18 18 SER HB3 H 3.828 0.030 2 130 18 18 SER C C 174.796 0.300 1 131 18 18 SER CA C 56.896 0.300 1 132 18 18 SER CB C 63.998 0.300 1 133 18 18 SER N N 115.679 0.300 1 134 19 19 GLY H H 8.437 0.030 1 135 19 19 GLY HA2 H 3.719 0.030 2 136 19 19 GLY HA3 H 4.521 0.030 2 137 19 19 GLY C C 171.869 0.300 1 138 19 19 GLY CA C 45.017 0.300 1 139 19 19 GLY N N 108.923 0.300 1 140 20 20 GLN H H 8.826 0.030 1 141 20 20 GLN HA H 4.207 0.030 1 142 20 20 GLN HB2 H 2.041 0.030 2 143 20 20 GLN HB3 H 1.986 0.030 2 144 20 20 GLN HE21 H 7.538 0.030 2 145 20 20 GLN HE22 H 6.854 0.030 2 146 20 20 GLN HG2 H 2.266 0.030 2 147 20 20 GLN HG3 H 2.175 0.030 2 148 20 20 GLN C C 174.856 0.300 1 149 20 20 GLN CA C 55.926 0.300 1 150 20 20 GLN CB C 27.845 0.300 1 151 20 20 GLN CG C 33.845 0.300 1 152 20 20 GLN N N 124.345 0.300 1 153 20 20 GLN NE2 N 112.437 0.300 1 154 21 21 LEU H H 8.056 0.030 1 155 21 21 LEU HA H 4.396 0.030 1 156 21 21 LEU HB2 H 0.857 0.030 2 157 21 21 LEU HB3 H 1.377 0.030 2 158 21 21 LEU HD1 H 0.443 0.030 1 159 21 21 LEU HD2 H -0.190 0.030 1 160 21 21 LEU HG H 1.103 0.030 1 161 21 21 LEU C C 175.595 0.300 1 162 21 21 LEU CA C 53.638 0.300 1 163 21 21 LEU CB C 44.357 0.300 1 164 21 21 LEU CD1 C 25.920 0.300 2 165 21 21 LEU CD2 C 21.937 0.300 2 166 21 21 LEU CG C 25.433 0.300 1 167 21 21 LEU N N 125.928 0.300 1 168 22 22 LEU H H 9.006 0.030 1 169 22 22 LEU HA H 4.270 0.030 1 170 22 22 LEU HB2 H 0.863 0.030 2 171 22 22 LEU HB3 H 1.181 0.030 2 172 22 22 LEU HD1 H 0.334 0.030 1 173 22 22 LEU HD2 H -0.640 0.030 1 174 22 22 LEU HG H 0.822 0.030 1 175 22 22 LEU C C 175.088 0.300 1 176 22 22 LEU CA C 53.789 0.300 1 177 22 22 LEU CB C 43.895 0.300 1 178 22 22 LEU CD1 C 23.587 0.300 2 179 22 22 LEU CD2 C 24.750 0.300 2 180 22 22 LEU CG C 26.756 0.300 1 181 22 22 LEU N N 125.743 0.300 1 182 23 23 MET H H 8.484 0.030 1 183 23 23 MET HA H 4.875 0.030 1 184 23 23 MET HB2 H 1.726 0.030 1 185 23 23 MET HB3 H 1.726 0.030 1 186 23 23 MET HE H 1.922 0.030 1 187 23 23 MET HG2 H 2.263 0.030 2 188 23 23 MET HG3 H 2.074 0.030 2 189 23 23 MET C C 174.978 0.300 1 190 23 23 MET CA C 54.541 0.300 1 191 23 23 MET CB C 34.635 0.300 1 192 23 23 MET CE C 17.124 0.300 1 193 23 23 MET CG C 31.340 0.300 1 194 23 23 MET N N 124.065 0.300 1 195 24 24 CYS H H 8.760 0.030 1 196 24 24 CYS HA H 4.702 0.030 1 197 24 24 CYS HB2 H 2.645 0.030 2 198 24 24 CYS HB3 H 3.510 0.030 2 199 24 24 CYS C C 177.260 0.300 1 200 24 24 CYS CA C 60.551 0.300 1 201 24 24 CYS CB C 31.417 0.300 1 202 24 24 CYS N N 126.240 0.300 1 203 25 25 ASP H H 9.298 0.030 1 204 25 25 ASP HA H 4.781 0.030 1 205 25 25 ASP HB2 H 2.671 0.030 1 206 25 25 ASP HB3 H 2.671 0.030 1 207 25 25 ASP C C 177.120 0.300 1 208 25 25 ASP CA C 57.990 0.300 1 209 25 25 ASP CB C 42.958 0.300 1 210 25 25 ASP N N 129.175 0.300 1 211 26 26 THR H H 9.733 0.030 1 212 26 26 THR HA H 4.491 0.030 1 213 26 26 THR HB H 4.523 0.030 1 214 26 26 THR HG2 H 1.037 0.030 1 215 26 26 THR C C 174.760 0.300 1 216 26 26 THR CA C 63.476 0.300 1 217 26 26 THR CB C 69.466 0.300 1 218 26 26 THR CG2 C 22.265 0.300 1 219 26 26 THR N N 115.115 0.300 1 220 27 27 CYS H H 8.346 0.030 1 221 27 27 CYS HA H 4.897 0.030 1 222 27 27 CYS HB2 H 2.656 0.030 2 223 27 27 CYS HB3 H 3.127 0.030 2 224 27 27 CYS C C 174.985 0.300 1 225 27 27 CYS CA C 58.894 0.300 1 226 27 27 CYS CB C 31.826 0.300 1 227 27 27 CYS N N 123.675 0.300 1 228 28 28 SER H H 7.666 0.030 1 229 28 28 SER HA H 4.239 0.030 1 230 28 28 SER HB2 H 4.091 0.030 2 231 28 28 SER HB3 H 3.873 0.030 2 232 28 28 SER C C 173.794 0.300 1 233 28 28 SER CA C 59.943 0.300 1 234 28 28 SER CB C 63.356 0.300 1 235 28 28 SER N N 111.671 0.300 1 236 29 29 ARG H H 9.362 0.030 1 237 29 29 ARG HA H 4.126 0.030 1 238 29 29 ARG HB2 H 2.016 0.030 2 239 29 29 ARG HB3 H 1.573 0.030 2 240 29 29 ARG HD2 H 3.220 0.030 1 241 29 29 ARG HD3 H 3.220 0.030 1 242 29 29 ARG HG2 H 2.024 0.030 2 243 29 29 ARG HG3 H 1.553 0.030 2 244 29 29 ARG C C 175.506 0.300 1 245 29 29 ARG CA C 58.415 0.300 1 246 29 29 ARG CB C 31.868 0.300 1 247 29 29 ARG CD C 44.207 0.300 1 248 29 29 ARG CG C 29.985 0.300 1 249 29 29 ARG N N 124.870 0.300 1 250 30 30 VAL H H 8.095 0.030 1 251 30 30 VAL HA H 5.561 0.030 1 252 30 30 VAL HB H 1.726 0.030 1 253 30 30 VAL HG1 H 0.827 0.030 1 254 30 30 VAL HG2 H 0.430 0.030 1 255 30 30 VAL C C 175.637 0.300 1 256 30 30 VAL CA C 58.243 0.300 1 257 30 30 VAL CB C 34.734 0.300 1 258 30 30 VAL CG1 C 23.175 0.300 2 259 30 30 VAL CG2 C 20.445 0.300 2 260 30 30 VAL N N 110.954 0.300 1 261 31 31 TYR H H 8.814 0.030 1 262 31 31 TYR HA H 5.611 0.030 1 263 31 31 TYR HB2 H 2.967 0.030 2 264 31 31 TYR HB3 H 2.409 0.030 2 265 31 31 TYR HD1 H 7.096 0.030 1 266 31 31 TYR HD2 H 7.096 0.030 1 267 31 31 TYR HE1 H 6.780 0.030 1 268 31 31 TYR HE2 H 6.780 0.030 1 269 31 31 TYR C C 176.870 0.300 1 270 31 31 TYR CA C 57.187 0.300 1 271 31 31 TYR CB C 44.289 0.300 1 272 31 31 TYR CD1 C 133.579 0.300 1 273 31 31 TYR CD2 C 133.579 0.300 1 274 31 31 TYR CE1 C 118.626 0.300 1 275 31 31 TYR CE2 C 118.626 0.300 1 276 31 31 TYR N N 118.005 0.300 1 277 32 32 HIS H H 8.352 0.030 1 278 32 32 HIS HA H 4.844 0.030 1 279 32 32 HIS HB2 H 3.623 0.030 2 280 32 32 HIS HB3 H 3.568 0.030 2 281 32 32 HIS HD2 H 7.341 0.030 1 282 32 32 HIS HE1 H 7.304 0.030 1 283 32 32 HIS C C 177.545 0.300 1 284 32 32 HIS CA C 58.483 0.300 1 285 32 32 HIS CB C 31.271 0.300 1 286 32 32 HIS CD2 C 119.039 0.300 1 287 32 32 HIS CE1 C 138.669 0.300 1 288 32 32 HIS N N 121.008 0.300 1 289 33 33 LEU H H 9.096 0.030 1 290 33 33 LEU HA H 3.755 0.030 1 291 33 33 LEU HB2 H 1.513 0.030 2 292 33 33 LEU HB3 H 1.785 0.030 2 293 33 33 LEU HD1 H 0.608 0.030 1 294 33 33 LEU HD2 H 0.509 0.030 1 295 33 33 LEU HG H 1.653 0.030 1 296 33 33 LEU C C 178.523 0.300 1 297 33 33 LEU CA C 58.922 0.300 1 298 33 33 LEU CB C 40.156 0.300 1 299 33 33 LEU CD1 C 25.100 0.300 2 300 33 33 LEU CD2 C 23.744 0.300 2 301 33 33 LEU CG C 27.521 0.300 1 302 33 33 LEU N N 122.860 0.300 1 303 34 34 ASP H H 8.158 0.030 1 304 34 34 ASP HA H 4.663 0.030 1 305 34 34 ASP HB2 H 2.721 0.030 2 306 34 34 ASP HB3 H 2.698 0.030 2 307 34 34 ASP C C 176.649 0.300 1 308 34 34 ASP CA C 54.136 0.300 1 309 34 34 ASP CB C 40.005 0.300 1 310 34 34 ASP N N 109.773 0.300 1 311 35 35 CYS H H 7.548 0.030 1 312 35 35 CYS HA H 4.407 0.030 1 313 35 35 CYS HB2 H 2.925 0.030 2 314 35 35 CYS HB3 H 3.311 0.030 2 315 35 35 CYS C C 174.644 0.300 1 316 35 35 CYS CA C 61.458 0.300 1 317 35 35 CYS CB C 29.993 0.300 1 318 35 35 CYS N N 117.355 0.300 1 319 36 36 LEU H H 6.585 0.030 1 320 36 36 LEU HA H 4.154 0.030 1 321 36 36 LEU HB2 H 1.403 0.030 2 322 36 36 LEU HB3 H 1.745 0.030 2 323 36 36 LEU HD1 H 0.786 0.030 1 324 36 36 LEU HD2 H 0.555 0.030 1 325 36 36 LEU HG H 1.740 0.030 1 326 36 36 LEU C C 174.516 0.300 1 327 36 36 LEU CA C 54.544 0.300 1 328 36 36 LEU CB C 44.142 0.300 1 329 36 36 LEU CD1 C 26.864 0.300 2 330 36 36 LEU CD2 C 23.333 0.300 2 331 36 36 LEU CG C 27.011 0.300 1 332 36 36 LEU N N 120.953 0.300 1 333 37 37 ASP H H 8.088 0.030 1 334 37 37 ASP HA H 4.832 0.030 1 335 37 37 ASP HB2 H 2.737 0.030 2 336 37 37 ASP HB3 H 2.360 0.030 2 337 37 37 ASP C C 174.052 0.300 1 338 37 37 ASP CA C 50.356 0.300 1 339 37 37 ASP CB C 43.314 0.300 1 340 37 37 ASP N N 118.384 0.300 1 341 38 38 PRO HA H 5.114 0.030 1 342 38 38 PRO HB2 H 2.374 0.030 2 343 38 38 PRO HB3 H 1.991 0.030 2 344 38 38 PRO HD2 H 3.564 0.030 2 345 38 38 PRO HD3 H 3.432 0.030 2 346 38 38 PRO HG2 H 1.885 0.030 2 347 38 38 PRO HG3 H 1.838 0.030 2 348 38 38 PRO CA C 62.061 0.300 1 349 38 38 PRO CB C 32.899 0.300 1 350 38 38 PRO CD C 50.071 0.300 1 351 38 38 PRO CG C 25.062 0.300 1 352 39 39 PRO HA H 4.373 0.030 1 353 39 39 PRO HB2 H 2.242 0.030 2 354 39 39 PRO HB3 H 1.765 0.030 2 355 39 39 PRO HD2 H 3.782 0.030 2 356 39 39 PRO HD3 H 3.615 0.030 2 357 39 39 PRO HG2 H 2.067 0.030 2 358 39 39 PRO HG3 H 1.975 0.030 2 359 39 39 PRO C C 177.544 0.300 1 360 39 39 PRO CA C 63.055 0.300 1 361 39 39 PRO CB C 32.378 0.300 1 362 39 39 PRO CD C 50.009 0.300 1 363 39 39 PRO CG C 27.512 0.300 1 364 40 40 LEU H H 7.530 0.030 1 365 40 40 LEU HA H 4.473 0.030 1 366 40 40 LEU HB2 H 1.447 0.030 1 367 40 40 LEU HB3 H 1.447 0.030 1 368 40 40 LEU HD1 H 0.604 0.030 1 369 40 40 LEU HD2 H 0.787 0.030 1 370 40 40 LEU HG H 1.670 0.030 1 371 40 40 LEU C C 176.897 0.300 1 372 40 40 LEU CA C 53.688 0.300 1 373 40 40 LEU CB C 43.810 0.300 1 374 40 40 LEU CD1 C 25.140 0.300 2 375 40 40 LEU CD2 C 23.004 0.300 2 376 40 40 LEU CG C 27.193 0.300 1 377 40 40 LEU N N 121.652 0.300 1 378 41 41 LYS H H 8.649 0.030 1 379 41 41 LYS HA H 4.177 0.030 1 380 41 41 LYS HB2 H 1.834 0.030 2 381 41 41 LYS HB3 H 1.696 0.030 2 382 41 41 LYS HD2 H 1.588 0.030 1 383 41 41 LYS HD3 H 1.588 0.030 1 384 41 41 LYS HE2 H 2.929 0.030 1 385 41 41 LYS HE3 H 2.929 0.030 1 386 41 41 LYS HG2 H 1.441 0.030 2 387 41 41 LYS HG3 H 1.337 0.030 2 388 41 41 LYS C C 176.596 0.300 1 389 41 41 LYS CA C 56.713 0.300 1 390 41 41 LYS CB C 33.396 0.300 1 391 41 41 LYS CD C 28.589 0.300 1 392 41 41 LYS CE C 41.976 0.300 1 393 41 41 LYS CG C 24.811 0.300 1 394 41 41 LYS N N 119.189 0.300 1 395 42 42 THR H H 7.215 0.030 1 396 42 42 THR HA H 4.337 0.030 1 397 42 42 THR HB H 3.943 0.030 1 398 42 42 THR HG2 H 1.010 0.030 1 399 42 42 THR C C 172.840 0.300 1 400 42 42 THR CA C 59.237 0.300 1 401 42 42 THR CB C 71.174 0.300 1 402 42 42 THR CG2 C 21.132 0.300 1 403 42 42 THR N N 109.759 0.300 1 404 43 43 ILE H H 8.260 0.030 1 405 43 43 ILE HA H 3.883 0.030 1 406 43 43 ILE HB H 1.681 0.030 1 407 43 43 ILE HD1 H 0.745 0.030 1 408 43 43 ILE HG12 H 1.516 0.030 2 409 43 43 ILE HG13 H 1.011 0.030 2 410 43 43 ILE HG2 H 0.840 0.030 1 411 43 43 ILE C C 174.381 0.300 1 412 43 43 ILE CA C 59.535 0.300 1 413 43 43 ILE CB C 38.429 0.300 1 414 43 43 ILE CD1 C 12.850 0.300 1 415 43 43 ILE CG1 C 28.258 0.300 1 416 43 43 ILE CG2 C 16.735 0.300 1 417 43 43 ILE N N 124.561 0.300 1 418 44 44 PRO HA H 4.315 0.030 1 419 44 44 PRO HB2 H 1.857 0.030 2 420 44 44 PRO HB3 H 2.276 0.030 2 421 44 44 PRO HD2 H 3.586 0.030 2 422 44 44 PRO HD3 H 3.276 0.030 2 423 44 44 PRO HG2 H 1.680 0.030 2 424 44 44 PRO HG3 H 1.648 0.030 2 425 44 44 PRO C C 176.092 0.300 1 426 44 44 PRO CA C 62.985 0.300 1 427 44 44 PRO CB C 32.191 0.300 1 428 44 44 PRO CD C 51.174 0.300 1 429 44 44 PRO CG C 27.275 0.300 1 430 45 45 LYS H H 8.436 0.030 1 431 45 45 LYS HA H 4.294 0.030 1 432 45 45 LYS HB2 H 1.773 0.030 2 433 45 45 LYS HB3 H 1.683 0.030 2 434 45 45 LYS HD2 H 1.664 0.030 2 435 45 45 LYS HD3 H 1.626 0.030 2 436 45 45 LYS HE2 H 2.954 0.030 1 437 45 45 LYS HE3 H 2.954 0.030 1 438 45 45 LYS HG2 H 1.449 0.030 2 439 45 45 LYS HG3 H 1.371 0.030 2 440 45 45 LYS C C 177.178 0.300 1 441 45 45 LYS CA C 55.910 0.300 1 442 45 45 LYS CB C 32.902 0.300 1 443 45 45 LYS CD C 28.918 0.300 1 444 45 45 LYS CE C 42.140 0.300 1 445 45 45 LYS CG C 24.811 0.300 1 446 45 45 LYS N N 121.594 0.300 1 447 46 46 GLY H H 8.205 0.030 1 448 46 46 GLY HA2 H 3.935 0.030 2 449 46 46 GLY HA3 H 3.895 0.030 2 450 46 46 GLY C C 172.986 0.300 1 451 46 46 GLY CA C 44.482 0.300 1 452 46 46 GLY N N 110.799 0.300 1 453 47 47 MET H H 8.226 0.030 1 454 47 47 MET HA H 4.378 0.030 1 455 47 47 MET HB2 H 1.967 0.030 2 456 47 47 MET HB3 H 1.874 0.030 2 457 47 47 MET HE H 1.994 0.030 1 458 47 47 MET HG2 H 2.526 0.030 2 459 47 47 MET HG3 H 2.401 0.030 2 460 47 47 MET C C 175.612 0.300 1 461 47 47 MET CA C 56.348 0.300 1 462 47 47 MET CB C 33.434 0.300 1 463 47 47 MET CE C 17.223 0.300 1 464 47 47 MET CG C 31.842 0.300 1 465 47 47 MET N N 121.469 0.300 1 466 48 48 TRP H H 9.505 0.030 1 467 48 48 TRP HA H 4.534 0.030 1 468 48 48 TRP HB2 H 2.862 0.030 2 469 48 48 TRP HB3 H 3.223 0.030 2 470 48 48 TRP HD1 H 7.200 0.030 1 471 48 48 TRP HE1 H 9.793 0.030 1 472 48 48 TRP HE3 H 7.406 0.030 1 473 48 48 TRP HH2 H 6.310 0.030 1 474 48 48 TRP HZ2 H 7.070 0.030 1 475 48 48 TRP HZ3 H 6.651 0.030 1 476 48 48 TRP C C 172.338 0.300 1 477 48 48 TRP CA C 59.772 0.300 1 478 48 48 TRP CB C 30.310 0.300 1 479 48 48 TRP CD1 C 126.387 0.300 1 480 48 48 TRP CE3 C 121.818 0.300 1 481 48 48 TRP CH2 C 122.806 0.300 1 482 48 48 TRP CZ2 C 114.180 0.300 1 483 48 48 TRP CZ3 C 119.766 0.300 1 484 48 48 TRP N N 128.803 0.300 1 485 48 48 TRP NE1 N 129.094 0.300 1 486 49 49 ILE H H 6.853 0.030 1 487 49 49 ILE HA H 4.469 0.030 1 488 49 49 ILE HB H 1.252 0.030 1 489 49 49 ILE HD1 H 0.643 0.030 1 490 49 49 ILE HG12 H 1.184 0.030 2 491 49 49 ILE HG13 H 0.924 0.030 2 492 49 49 ILE HG2 H 0.661 0.030 1 493 49 49 ILE C C 174.796 0.300 1 494 49 49 ILE CA C 58.401 0.300 1 495 49 49 ILE CB C 39.526 0.300 1 496 49 49 ILE CD1 C 12.816 0.300 1 497 49 49 ILE CG1 C 26.897 0.300 1 498 49 49 ILE CG2 C 18.577 0.300 1 499 49 49 ILE N N 126.262 0.300 1 500 50 50 CYS H H 9.142 0.030 1 501 50 50 CYS HA H 3.336 0.030 1 502 50 50 CYS HB2 H 2.995 0.030 2 503 50 50 CYS HB3 H 2.295 0.030 2 504 50 50 CYS C C 173.753 0.300 1 505 50 50 CYS CA C 57.169 0.300 1 506 50 50 CYS CB C 31.065 0.300 1 507 50 50 CYS N N 131.988 0.300 1 508 51 51 PRO HA H 4.064 0.030 1 509 51 51 PRO HB2 H 1.800 0.030 2 510 51 51 PRO HB3 H 2.339 0.030 2 511 51 51 PRO HD2 H 3.397 0.030 2 512 51 51 PRO HD3 H 3.058 0.030 2 513 51 51 PRO HG2 H 1.950 0.030 1 514 51 51 PRO HG3 H 1.950 0.030 1 515 51 51 PRO C C 179.075 0.300 1 516 51 51 PRO CA C 65.209 0.300 1 517 51 51 PRO CB C 32.210 0.300 1 518 51 51 PRO CD C 50.044 0.300 1 519 51 51 PRO CG C 28.014 0.300 1 520 52 52 ARG H H 8.085 0.030 1 521 52 52 ARG HA H 4.179 0.030 1 522 52 52 ARG HB2 H 1.891 0.030 2 523 52 52 ARG HB3 H 1.849 0.030 2 524 52 52 ARG HD2 H 3.162 0.030 1 525 52 52 ARG HD3 H 3.162 0.030 1 526 52 52 ARG HG2 H 1.720 0.030 2 527 52 52 ARG HG3 H 1.657 0.030 2 528 52 52 ARG C C 178.948 0.300 1 529 52 52 ARG CA C 57.814 0.300 1 530 52 52 ARG CB C 30.067 0.300 1 531 52 52 ARG CD C 42.879 0.300 1 532 52 52 ARG CG C 26.700 0.300 1 533 52 52 ARG N N 117.586 0.300 1 534 53 53 CYS H H 7.982 0.030 1 535 53 53 CYS HA H 3.891 0.030 1 536 53 53 CYS HB2 H 2.727 0.030 2 537 53 53 CYS HB3 H 2.645 0.030 2 538 53 53 CYS C C 176.977 0.300 1 539 53 53 CYS CA C 63.542 0.300 1 540 53 53 CYS CB C 29.447 0.300 1 541 53 53 CYS N N 122.672 0.300 1 542 54 54 GLN H H 7.559 0.030 1 543 54 54 GLN HA H 3.969 0.030 1 544 54 54 GLN HB2 H 1.757 0.030 2 545 54 54 GLN HB3 H 1.969 0.030 2 546 54 54 GLN HE21 H 7.048 0.030 2 547 54 54 GLN HE22 H 6.626 0.030 2 548 54 54 GLN HG2 H 2.184 0.030 2 549 54 54 GLN HG3 H 2.078 0.030 2 550 54 54 GLN C C 175.740 0.300 1 551 54 54 GLN CA C 56.986 0.300 1 552 54 54 GLN CB C 29.352 0.300 1 553 54 54 GLN CG C 33.888 0.300 1 554 54 54 GLN N N 117.965 0.300 1 555 54 54 GLN NE2 N 112.485 0.300 1 556 55 55 ASP H H 7.704 0.030 1 557 55 55 ASP HA H 4.556 0.030 1 558 55 55 ASP HB2 H 2.527 0.030 2 559 55 55 ASP HB3 H 2.716 0.030 2 560 55 55 ASP C C 175.062 0.300 1 561 55 55 ASP CA C 54.500 0.300 1 562 55 55 ASP CB C 40.829 0.300 1 563 55 55 ASP N N 120.040 0.300 1 564 56 56 GLN H H 7.628 0.030 1 565 56 56 GLN HA H 4.050 0.030 1 566 56 56 GLN HB2 H 2.049 0.030 2 567 56 56 GLN HB3 H 1.845 0.030 2 568 56 56 GLN HE21 H 7.463 0.030 2 569 56 56 GLN HE22 H 6.745 0.030 2 570 56 56 GLN HG2 H 2.230 0.030 1 571 56 56 GLN HG3 H 2.230 0.030 1 572 56 56 GLN C C 180.655 0.300 1 573 56 56 GLN CA C 57.290 0.300 1 574 56 56 GLN CB C 30.424 0.300 1 575 56 56 GLN CG C 34.180 0.300 1 576 56 56 GLN N N 124.484 0.300 1 577 56 56 GLN NE2 N 112.668 0.300 1 stop_ save_