data_4928 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the PHD Zinc finger from human Williams-Beuren syndrome transcription factor ; _BMRB_accession_number 4928 _BMRB_flat_file_name bmr4928.str _Entry_type original _Submission_date 2000-12-18 _Accession_date 2000-12-18 _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 Pascual Jaime . . 2 Martinez-Yamout M. . . 3 Dyson 'H. Jane' . . 4 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "13C chemical shifts" 202 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-01-19 original author . stop_ _Original_release_date 2001-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the PHD Zinc finger from human Williams-Beuren syndrome transcription factor ; _Citation_status published _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 Pascual Jaime . . 2 Martinez-Yamout M. . . 3 Dyson 'H. Jane' . . 4 Wright Peter E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 304 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 723 _Page_last 729 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_system_WSTF-PHD _Saveframe_category molecular_system _Mol_system_name WSTF-PHD _Abbreviation_common WSTF-PHD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label wstf-phd $WSTF-PHD Zn-1 $ZN Zn-2 $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WSTF-PHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WSTF-PHD _Abbreviation_common WSTF-PHD _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; ARCKVCRKKGEDDKLILCDE CNKAFHLFCLRPALYEVPDG EWQCPACQPAT ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 CYS 4 LYS 5 VAL 6 CYS 7 ARG 8 LYS 9 LYS 10 GLY 11 GLU 12 ASP 13 ASP 14 LYS 15 LEU 16 ILE 17 LEU 18 CYS 19 ASP 20 GLU 21 CYS 22 ASN 23 LYS 24 ALA 25 PHE 26 HIS 27 LEU 28 PHE 29 CYS 30 LEU 31 ARG 32 PRO 33 ALA 34 LEU 35 TYR 36 GLU 37 VAL 38 PRO 39 ASP 40 GLY 41 GLU 42 TRP 43 GLN 44 CYS 45 PRO 46 ALA 47 CYS 48 GLN 49 PRO 50 ALA 51 THR stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q9Z277 'Bromodomain adjacent to zinc finger domain protein 1B (Williams-Beuren syndrome chromosomal region 9 protein homolog) (WBRS9)' 100.00 1479 98.04 98.04 1.55e-23 SWISS-PROT Q9UIG0 'Bromodomain adjacent to zinc finger domain protein 1B (Williams-Beuren syndrome chromosomal region 9 protein)...' 100.00 1483 100.00 100.00 2.64e-24 REF XP_001111145 'PREDICTED: similar to bromodomain adjacent to zinc finger domain, 1B isoform 2 [Macaca mulatta]' 100.00 1483 100.00 100.00 2.76e-24 REF XP_001111105 'PREDICTED: similar to bromodomain adjacent to zinc finger domain, 1B isoform 1 [Macaca mulatta]' 100.00 1483 100.00 100.00 2.76e-24 REF XP_001077467 'PREDICTED: similar to Bromodomain adjacent to zinc finger domain protein 1B...' 100.00 1476 98.04 98.04 1.41e-23 REF NP_115784 'bromodomain adjacent to zinc finger domain, 1B [Homo sapiens]' 100.00 1483 100.00 100.00 2.64e-24 REF NP_035844 'bromodomain adjacent to zinc finger domain, 1B [Mus musculus]' 100.00 1479 98.04 98.04 1.59e-23 GenBank EAW69679 'bromodomain adjacent to zinc finger domain, 1B, isoform CRA_a [Homo sapiens]' 76.47 972 100.00 100.00 2.32e-16 GenBank AAD08676 'Williams-Beuren syndrome deletion transcript 9 homolog [Mus musculus]' 100.00 1479 98.04 98.04 1.55e-23 GenBank AAD08675 'Williams-Beuren syndrome deletion transcript 9 [Homo sapiens]' 100.00 1483 100.00 100.00 2.64e-24 GenBank AAD04720 'similar to U47321 (PID:g1245146) [Homo sapiens]' 76.47 972 100.00 100.00 2.32e-16 GenBank AAC97879 'transcription factor WSTF [Homo sapiens]' 100.00 1425 100.00 100.00 2.49e-24 DBJ BAC29862 'unnamed protein product [Mus musculus]' 100.00 657 98.04 98.04 2.58e-23 DBJ BAA89210 'bromodomain adjacent to zinc finger domain 1B [Homo sapiens]' 100.00 1527 98.04 98.04 3.07e-23 PDB 1F62 Wstf-Phd 100.00 51 100.00 100.00 8.65e-22 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 Wed Jun 15 12:20:01 2011 ; 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 $WSTF-PHD 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 $WSTF-PHD 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WSTF-PHD 1.0 mM '[U-15N; U-13C]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample save_ save_H(C)CH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _Sample_label $sample save_ save_H(CCO)NH-TOCSY_(mixing-time,_tmix=_16.5_ms)_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH-TOCSY (mixing-time, tmix= 16.5 ms)' _Sample_label $sample save_ save_C(CO)NH-TOCSY_(tmix=_16.5_ms)_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO)NH-TOCSY (tmix= 16.5 ms)' _Sample_label $sample save_ save_15N_HSQC-TOCSY_(tmix=_75_ms)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-TOCSY (tmix= 75 ms)' _Sample_label $sample save_ save_15N_HSQC-NOESY_(tmix=_80_ms)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-NOESY (tmix= 80 ms)' _Sample_label $sample save_ save_13C_HSQC-NOESY_(tmix=_80_ms)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-NOESY (tmix= 80 ms)' _Sample_label $sample save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH-TOCSY (mixing-time, tmix= 16.5 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO)NH-TOCSY (tmix= 16.5 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-TOCSY (tmix= 75 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-NOESY (tmix= 80 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-NOESY (tmix= 80 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name wstf-phd _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 . 1 ALA HA H 4.081 0.01 . 2 . 1 ALA HB H 1.320 0.01 . 3 . 1 ALA CA C 51.700 0.30 . 4 . 2 ARG HA H 4.444 0.01 . 5 . 2 ARG HB2 H 1.722 0.01 . 6 . 2 ARG HB3 H 1.522 0.01 . 7 . 2 ARG HG2 H 1.351 0.01 . 8 . 2 ARG HG3 H 1.351 0.01 . 9 . 2 ARG HD2 H 3.055 0.01 . 10 . 2 ARG HD3 H 3.012 0.01 . 11 . 2 ARG C C 174.390 0.30 . 12 . 2 ARG CA C 54.318 0.30 . 13 . 2 ARG CB C 33.554 0.30 . 14 . 2 ARG CG C 27.064 0.30 . 15 . 2 ARG CD C 43.371 0.30 . 16 . 3 CYS H H 8.485 0.01 . 17 . 3 CYS HA H 3.636 0.01 . 18 . 3 CYS HB2 H 1.629 0.01 . 19 . 3 CYS HB3 H 2.961 0.01 . 20 . 3 CYS C C 178.395 0.30 . 21 . 3 CYS CA C 58.730 0.30 . 22 . 3 CYS CB C 31.534 0.30 . 23 . 3 CYS N N 126.896 0.20 . 24 . 4 LYS H H 8.944 0.01 . 25 . 4 LYS HA H 3.968 0.01 . 26 . 4 LYS HB2 H 1.677 0.01 . 27 . 4 LYS HB3 H 1.429 0.01 . 28 . 4 LYS HG2 H 1.279 0.01 . 29 . 4 LYS HG3 H 1.380 0.01 . 30 . 4 LYS HD2 H 1.750 0.01 . 31 . 4 LYS HD3 H 1.750 0.01 . 32 . 4 LYS HE2 H 3.015 0.01 . 33 . 4 LYS HE3 H 3.015 0.01 . 34 . 4 LYS C C 177.610 0.30 . 35 . 4 LYS CA C 57.863 0.30 . 36 . 4 LYS CB C 32.483 0.30 . 37 . 4 LYS CG C 24.099 0.30 . 38 . 4 LYS CD C 29.448 0.30 . 39 . 4 LYS CE C 42.176 0.30 . 40 . 4 LYS N N 129.690 0.20 . 41 . 5 VAL H H 8.889 0.01 . 42 . 5 VAL HA H 3.947 0.01 . 43 . 5 VAL HB H 2.204 0.01 . 44 . 5 VAL HG1 H 1.340 0.01 . 45 . 5 VAL HG2 H 1.176 0.01 . 46 . 5 VAL C C 178.077 0.30 . 47 . 5 VAL CA C 65.489 0.30 . 48 . 5 VAL CB C 33.091 0.30 . 49 . 5 VAL CG1 C 22.165 0.30 . 50 . 5 VAL CG2 C 20.460 0.30 . 51 . 5 VAL N N 121.258 0.20 . 52 . 6 CYS H H 8.182 0.01 . 53 . 6 CYS HA H 4.887 0.01 . 54 . 6 CYS HB2 H 3.186 0.01 . 55 . 6 CYS HB3 H 3.186 0.01 . 56 . 6 CYS C C 176.810 0.30 . 57 . 6 CYS CA C 58.977 0.30 . 58 . 6 CYS CB C 31.252 0.30 . 59 . 6 CYS N N 117.306 0.20 . 60 . 7 ARG H H 7.583 0.01 . 61 . 7 ARG HA H 4.028 0.01 . 62 . 7 ARG HB2 H 2.095 0.01 . 63 . 7 ARG HB3 H 1.972 0.01 . 64 . 7 ARG HG2 H 1.528 0.01 . 65 . 7 ARG HG3 H 1.528 0.01 . 66 . 7 ARG HD2 H 3.165 0.01 . 67 . 7 ARG HD3 H 3.165 0.01 . 68 . 7 ARG C C 175.904 0.30 . 69 . 7 ARG CA C 57.655 0.30 . 70 . 7 ARG CB C 27.121 0.30 . 71 . 7 ARG CG C 27.500 0.30 . 72 . 7 ARG CD C 43.582 0.30 . 73 . 7 ARG N N 116.368 0.20 . 74 . 8 LYS H H 8.609 0.01 . 75 . 8 LYS HA H 4.671 0.01 . 76 . 8 LYS HB2 H 2.037 0.01 . 77 . 8 LYS HB3 H 2.145 0.01 . 78 . 8 LYS HG2 H 1.621 0.01 . 79 . 8 LYS HG3 H 1.522 0.01 . 80 . 8 LYS HD2 H 1.771 0.01 . 81 . 8 LYS HD3 H 1.620 0.01 . 82 . 8 LYS HE2 H 3.060 0.01 . 83 . 8 LYS HE3 H 3.060 0.01 . 84 . 8 LYS C C 177.747 0.30 . 85 . 8 LYS CA C 55.847 0.30 . 86 . 8 LYS CB C 34.369 0.30 . 87 . 8 LYS CG C 24.952 0.30 . 88 . 8 LYS CD C 29.099 0.30 . 89 . 8 LYS CE C 42.356 0.30 . 90 . 8 LYS N N 121.929 0.20 . 91 . 9 LYS H H 8.654 0.01 . 92 . 9 LYS HA H 4.432 0.01 . 93 . 9 LYS HB2 H 1.911 0.01 . 94 . 9 LYS HB3 H 1.793 0.01 . 95 . 9 LYS HG2 H 1.498 0.01 . 96 . 9 LYS HG3 H 1.498 0.01 . 97 . 9 LYS HD2 H 1.749 0.01 . 98 . 9 LYS HD3 H 1.700 0.01 . 99 . 9 LYS HE2 H 3.011 0.01 . 100 . 9 LYS HE3 H 3.011 0.01 . 101 . 9 LYS C C 177.389 0.30 . 102 . 9 LYS CA C 56.642 0.30 . 103 . 9 LYS CB C 33.639 0.30 . 104 . 9 LYS CG C 25.245 0.30 . 105 . 9 LYS CD C 29.392 0.30 . 106 . 9 LYS CE C 42.071 0.30 . 107 . 9 LYS N N 123.535 0.20 . 108 . 10 GLY H H 8.514 0.01 . 109 . 10 GLY HA2 H 4.270 0.01 . 110 . 10 GLY HA3 H 4.058 0.01 . 111 . 10 GLY C C 174.627 0.30 . 112 . 10 GLY CA C 44.705 0.30 . 113 . 10 GLY N N 111.026 0.20 . 114 . 11 GLU H H 8.795 0.01 . 115 . 11 GLU HA H 4.261 0.01 . 116 . 11 GLU HB2 H 2.283 0.01 . 117 . 11 GLU HB3 H 2.016 0.01 . 118 . 11 GLU HG2 H 2.270 0.01 . 119 . 11 GLU HG3 H 2.270 0.01 . 120 . 11 GLU C C 178.378 0.30 . 121 . 11 GLU CA C 56.924 0.30 . 122 . 11 GLU CB C 28.202 0.30 . 123 . 11 GLU CG C 36.047 0.30 . 124 . 11 GLU N N 118.211 0.20 . 125 . 12 ASP H H 8.402 0.01 . 126 . 12 ASP HA H 4.239 0.01 . 127 . 12 ASP HB2 H 2.691 0.01 . 128 . 12 ASP HB3 H 2.595 0.01 . 129 . 12 ASP C C 178.021 0.30 . 130 . 12 ASP CA C 56.713 0.30 . 131 . 12 ASP CB C 40.655 0.30 . 132 . 12 ASP N N 118.439 0.20 . 133 . 13 ASP H H 8.731 0.01 . 134 . 13 ASP HA H 4.555 0.01 . 135 . 13 ASP HB2 H 2.791 0.01 . 136 . 13 ASP HB3 H 2.744 0.01 . 137 . 13 ASP C C 177.496 0.30 . 138 . 13 ASP CA C 54.865 0.30 . 139 . 13 ASP CB C 39.839 0.30 . 140 . 13 ASP N N 116.802 0.20 . 141 . 14 LYS H H 8.219 0.01 . 142 . 14 LYS HA H 4.505 0.01 . 143 . 14 LYS HB2 H 2.194 0.01 . 144 . 14 LYS HB3 H 2.024 0.01 . 145 . 14 LYS HG2 H 1.649 0.01 . 146 . 14 LYS HG3 H 1.443 0.01 . 147 . 14 LYS HD2 H 1.807 0.01 . 148 . 14 LYS HD3 H 1.750 0.01 . 149 . 14 LYS HE2 H 3.048 0.01 . 150 . 14 LYS HE3 H 3.048 0.01 . 151 . 14 LYS C C 175.653 0.30 . 152 . 14 LYS CA C 54.958 0.30 . 153 . 14 LYS CB C 32.897 0.30 . 154 . 14 LYS CG C 25.178 0.30 . 155 . 14 LYS CD C 29.045 0.30 . 156 . 14 LYS CE C 42.467 0.30 . 157 . 14 LYS N N 119.684 0.20 . 158 . 15 LEU H H 7.420 0.01 . 159 . 15 LEU HA H 4.739 0.01 . 160 . 15 LEU HB2 H 1.569 0.01 . 161 . 15 LEU HB3 H 1.228 0.01 . 162 . 15 LEU HG H 1.441 0.01 . 163 . 15 LEU HD1 H 0.226 0.01 . 164 . 15 LEU HD2 H 0.486 0.01 . 165 . 15 LEU C C 177.009 0.30 . 166 . 15 LEU CA C 54.137 0.30 . 167 . 15 LEU CB C 44.576 0.30 . 168 . 15 LEU CG C 25.848 0.30 . 169 . 15 LEU CD1 C 24.012 0.30 . 170 . 15 LEU CD2 C 25.376 0.30 . 171 . 15 LEU N N 121.482 0.20 . 172 . 16 ILE H H 8.948 0.01 . 173 . 16 ILE HA H 4.512 0.01 . 174 . 16 ILE HB H 1.380 0.01 . 175 . 16 ILE HG12 H 1.049 0.01 . 176 . 16 ILE HG13 H 0.638 0.01 . 177 . 16 ILE HG2 H 0.400 0.01 . 178 . 16 ILE C C 174.134 0.30 . 179 . 16 ILE CA C 59.273 0.30 . 180 . 16 ILE CB C 41.417 0.30 . 181 . 16 ILE CG1 C 26.530 0.30 . 182 . 16 ILE CG2 C 17.001 0.30 . 183 . 16 ILE CD1 C 13.659 0.30 . 184 . 16 ILE HD1 H -0.428 0.01 . 185 . 16 ILE N N 121.319 0.30 . 186 . 17 LEU H H 8.210 0.01 . 187 . 17 LEU HA H 5.348 0.01 . 188 . 17 LEU HB2 H 1.576 0.01 . 189 . 17 LEU HB3 H 1.390 0.01 . 190 . 17 LEU HG H 1.528 0.01 . 191 . 17 LEU HD1 H 0.848 0.01 . 192 . 17 LEU HD2 H 0.802 0.01 . 193 . 17 LEU C C 178.131 0.30 . 194 . 17 LEU CA C 53.243 0.30 . 195 . 17 LEU CB C 43.889 0.30 . 196 . 17 LEU CG C 28.360 0.30 . 197 . 17 LEU CD1 C 24.757 0.30 . 198 . 17 LEU CD2 C 24.559 0.30 . 199 . 17 LEU N N 123.771 0.20 . 200 . 18 CYS H H 9.075 0.01 . 201 . 18 CYS HA H 4.770 0.01 . 202 . 18 CYS HB2 H 2.967 0.01 . 203 . 18 CYS HB3 H 3.637 0.01 . 204 . 18 CYS C C 178.794 0.30 . 205 . 18 CYS CA C 57.684 0.30 . 206 . 18 CYS CB C 42.196 0.30 . 207 . 18 CYS N N 124.749 0.20 . 208 . 19 ASP H H 9.277 0.01 . 209 . 19 ASP HA H 4.582 0.01 . 210 . 19 ASP HB2 H 2.806 0.01 . 211 . 19 ASP HB3 H 2.754 0.01 . 212 . 19 ASP C C 176.732 0.30 . 213 . 19 ASP CA C 57.684 0.30 . 214 . 19 ASP CB C 42.196 0.30 . 215 . 19 ASP N N 130.632 0.20 . 216 . 20 GLU H H 9.280 0.01 . 217 . 20 GLU HA H 4.591 0.01 . 218 . 20 GLU HB2 H 2.438 0.01 . 219 . 20 GLU HB3 H 2.178 0.01 . 220 . 20 GLU HG2 H 2.301 0.01 . 221 . 20 GLU HG3 H 2.301 0.01 . 222 . 20 GLU C C 178.031 0.30 . 223 . 20 GLU CA C 57.817 0.30 . 224 . 20 GLU CB C 30.876 0.30 . 225 . 20 GLU CG C 35.488 0.30 . 226 . 20 GLU N N 121.525 0.20 . 227 . 21 CYS H H 8.624 0.01 . 228 . 21 CYS HA H 4.868 0.01 . 229 . 21 CYS HB2 H 3.214 0.01 . 230 . 21 CYS HB3 H 2.705 0.01 . 231 . 21 CYS C C 177.615 0.30 . 232 . 21 CYS CA C 59.276 0.30 . 233 . 21 CYS CB C 32.089 0.30 . 234 . 21 CYS N N 118.775 0.20 . 235 . 22 ASN H H 7.952 0.01 . 236 . 22 ASN HA H 4.709 0.01 . 237 . 22 ASN HB2 H 3.190 0.01 . 238 . 22 ASN HB3 H 2.851 0.01 . 239 . 22 ASN HD21 H 6.770 0.01 . 240 . 22 ASN HD22 H 7.490 0.01 . 241 . 22 ASN C C 174.765 0.30 . 242 . 22 ASN CA C 55.125 0.30 . 243 . 22 ASN CB C 38.849 0.30 . 244 . 22 ASN N N 117.808 0.20 . 245 . 22 ASN ND2 N 111.551 0.20 . 246 . 23 LYS H H 8.307 0.01 . 247 . 23 LYS HA H 4.328 0.01 . 248 . 23 LYS HB2 H 2.219 0.01 . 249 . 23 LYS HB3 H 1.543 0.01 . 250 . 23 LYS HG2 H 1.739 0.01 . 251 . 23 LYS HG3 H 1.580 0.01 . 252 . 23 LYS HD2 H 1.739 0.01 . 253 . 23 LYS HD3 H 1.760 0.01 . 254 . 23 LYS HE2 H 3.051 0.01 . 255 . 23 LYS HE3 H 3.051 0.01 . 256 . 23 LYS C C 174.544 0.30 . 257 . 23 LYS CA C 56.903 0.30 . 258 . 23 LYS CB C 33.346 0.30 . 259 . 23 LYS CG C 26.523 0.30 . 260 . 23 LYS CD C 28.769 0.30 . 261 . 23 LYS CE C 42.480 0.30 . 262 . 23 LYS N N 119.383 0.20 . 263 . 24 ALA H H 8.167 0.01 . 264 . 24 ALA HA H 5.458 0.01 . 265 . 24 ALA HB H 1.054 0.01 . 266 . 24 ALA C C 176.730 0.30 . 267 . 24 ALA CA C 49.995 0.30 . 268 . 24 ALA CB C 22.300 0.30 . 269 . 24 ALA N N 122.108 0.20 . 270 . 25 PHE H H 8.968 0.01 . 271 . 25 PHE HA H 5.219 0.01 . 272 . 25 PHE HB2 H 2.752 0.01 . 273 . 25 PHE HB3 H 2.590 0.01 . 274 . 25 PHE HD1 H 7.176 0.01 . 275 . 25 PHE HD2 H 7.176 0.01 . 276 . 25 PHE HE1 H 7.384 0.01 . 277 . 25 PHE HE2 H 7.384 0.01 . 278 . 25 PHE C C 177.445 0.30 . 279 . 25 PHE CA C 56.355 0.30 . 280 . 25 PHE CB C 43.907 0.30 . 281 . 25 PHE N N 116.157 0.20 . 282 . 26 HIS H H 9.223 0.01 . 283 . 26 HIS HA H 4.890 0.01 . 284 . 26 HIS HB2 H 3.070 0.01 . 285 . 26 HIS HB3 H 1.447 0.01 . 286 . 26 HIS HD2 H 6.859 0.01 . 287 . 26 HIS HE1 H 7.640 0.01 . 288 . 26 HIS C C 179.594 0.30 . 289 . 26 HIS CA C 57.853 0.30 . 290 . 26 HIS CB C 30.917 0.30 . 291 . 26 HIS CD2 C 120.500 0.30 . 292 . 26 HIS CE1 C 140.500 0.30 . 293 . 26 HIS N N 122.656 0.20 . 294 . 26 HIS ND1 N 224.240 0.20 . 295 . 26 HIS NE2 N 169.572 0.20 . 296 . 27 LEU H H 8.873 0.01 . 297 . 27 LEU HA H 3.715 0.01 . 298 . 27 LEU HB2 H 1.539 0.01 . 299 . 27 LEU HB3 H 1.755 0.01 . 300 . 27 LEU HG H 1.720 0.01 . 301 . 27 LEU HD1 H 0.664 0.01 . 302 . 27 LEU HD2 H 0.497 0.01 . 303 . 27 LEU CA C 58.214 0.30 . 304 . 27 LEU CB C 41.178 0.30 . 305 . 27 LEU CG C 27.200 0.30 . 306 . 27 LEU CD1 C 25.000 0.30 . 307 . 27 LEU CD2 C 23.300 0.30 . 308 . 27 LEU N N 121.560 0.20 . 309 . 28 PHE HA H 4.647 0.01 . 310 . 28 PHE HB2 H 3.524 0.01 . 311 . 28 PHE HB3 H 3.054 0.01 . 312 . 28 PHE HD1 H 6.204 0.01 . 313 . 28 PHE HD2 H 6.204 0.01 . 314 . 28 PHE HE1 H 6.329 0.01 . 315 . 28 PHE HE2 H 6.329 0.01 . 316 . 28 PHE C C 177.974 0.30 . 317 . 28 PHE CA C 55.533 0.30 . 318 . 28 PHE CB C 37.409 0.30 . 319 . 29 CYS H H 7.523 0.01 . 320 . 29 CYS HA H 4.493 0.01 . 321 . 29 CYS HB2 H 2.749 0.01 . 322 . 29 CYS HB3 H 3.226 0.01 . 323 . 29 CYS C C 176.242 0.30 . 324 . 29 CYS CA C 62.292 0.30 . 325 . 29 CYS CB C 30.418 0.30 . 326 . 29 CYS N N 122.769 0.20 . 327 . 30 LEU H H 6.601 0.01 . 328 . 30 LEU HA H 4.247 0.01 . 329 . 30 LEU HB2 H 1.822 0.01 . 330 . 30 LEU HB3 H 1.516 0.01 . 331 . 30 LEU HG H 0.790 0.01 . 332 . 30 LEU HD1 H 0.820 0.01 . 333 . 30 LEU C C 176.214 0.30 . 334 . 30 LEU CA C 55.033 0.30 . 335 . 30 LEU CB C 43.897 0.30 . 336 . 30 LEU CG C 27.144 0.30 . 337 . 30 LEU CD1 C 23.243 0.30 . 338 . 30 LEU CD2 C 27.100 0.30 . 339 . 30 LEU N N 121.171 0.20 . 340 . 31 ARG H H 8.088 0.01 . 341 . 31 ARG HA H 4.629 0.01 . 342 . 31 ARG HB2 H 1.780 0.01 . 343 . 31 ARG HB3 H 1.725 0.01 . 344 . 31 ARG HG2 H 1.495 0.01 . 345 . 31 ARG HG3 H 1.495 0.01 . 346 . 31 ARG HD2 H 3.230 0.01 . 347 . 31 ARG HD3 H 3.150 0.01 . 348 . 31 ARG CA C 52.506 0.30 . 349 . 31 ARG CB C 32.535 0.30 . 350 . 31 ARG CG C 27.300 0.30 . 351 . 31 ARG CD C 43.300 0.30 . 352 . 31 ARG N N 118.748 0.20 . 353 . 32 PRO HA H 4.632 0.01 . 354 . 32 PRO HB2 H 2.438 0.01 . 355 . 32 PRO HB3 H 2.122 0.01 . 356 . 32 PRO HG2 H 1.927 0.01 . 357 . 32 PRO HD2 H 3.638 0.01 . 358 . 32 PRO HD3 H 3.521 0.01 . 359 . 32 PRO C C 175.804 0.30 . 360 . 32 PRO CA C 63.119 0.30 . 361 . 32 PRO CB C 34.410 0.30 . 362 . 32 PRO CG C 25.584 0.30 . 363 . 32 PRO CD C 49.940 0.30 . 364 . 33 ALA H H 8.200 0.01 . 365 . 33 ALA HA H 4.073 0.01 . 366 . 33 ALA HB H 1.294 0.01 . 367 . 33 ALA C C 178.578 0.30 . 368 . 33 ALA CA C 53.037 0.30 . 369 . 33 ALA CB C 18.873 0.30 . 370 . 33 ALA N N 122.862 0.20 . 371 . 34 LEU H H 7.281 0.01 . 372 . 34 LEU HA H 4.478 0.01 . 373 . 34 LEU HB2 H 1.502 0.01 . 374 . 34 LEU HG H 1.745 0.01 . 375 . 34 LEU HD1 H 0.661 0.01 . 376 . 34 LEU HD2 H 0.516 0.01 . 377 . 34 LEU C C 177.085 0.30 . 378 . 34 LEU CA C 53.150 0.30 . 379 . 34 LEU CB C 44.870 0.30 . 380 . 34 LEU CG C 27.263 0.30 . 381 . 34 LEU CD1 C 25.162 0.30 . 382 . 34 LEU CD2 C 22.825 0.30 . 383 . 34 LEU N N 119.137 0.20 . 384 . 35 TYR H H 8.599 0.01 . 385 . 35 TYR HA H 4.485 0.01 . 386 . 35 TYR HB2 H 2.777 0.01 . 387 . 35 TYR HB3 H 3.200 0.01 . 388 . 35 TYR HD1 H 7.279 0.01 . 389 . 35 TYR HD2 H 7.279 0.01 . 390 . 35 TYR HE1 H 7.115 0.01 . 391 . 35 TYR HE2 H 7.115 0.01 . 392 . 35 TYR C C 176.271 0.30 . 393 . 35 TYR CA C 57.966 0.30 . 394 . 35 TYR CB C 39.611 0.30 . 395 . 35 TYR N N 116.927 0.20 . 396 . 36 GLU H H 7.438 0.01 . 397 . 36 GLU HA H 4.511 0.01 . 398 . 36 GLU HB2 H 2.026 0.01 . 399 . 36 GLU HB3 H 1.854 0.01 . 400 . 36 GLU HG2 H 2.146 0.01 . 401 . 36 GLU HG3 H 2.146 0.01 . 402 . 36 GLU C C 175.603 0.30 . 403 . 36 GLU CA C 53.889 0.30 . 404 . 36 GLU CB C 32.661 0.30 . 405 . 36 GLU CG C 35.266 0.30 . 406 . 36 GLU N N 116.912 0.20 . 407 . 37 VAL H H 8.717 0.01 . 408 . 37 VAL HA H 3.832 0.01 . 409 . 37 VAL HB H 2.026 0.01 . 410 . 37 VAL HG1 H 1.000 0.01 . 411 . 37 VAL HG2 H 0.965 0.01 . 412 . 37 VAL CA C 61.219 0.30 . 413 . 37 VAL CB C 32.477 0.30 . 414 . 37 VAL CG1 C 20.800 0.30 . 415 . 37 VAL CG2 C 21.562 0.30 . 416 . 37 VAL N N 123.962 0.20 . 417 . 38 PRO HA H 4.370 0.01 . 418 . 38 PRO HB2 H 2.335 0.01 . 419 . 38 PRO HB3 H 1.959 0.01 . 420 . 38 PRO HG2 H 1.946 0.01 . 421 . 38 PRO HG3 H 1.697 0.01 . 422 . 38 PRO HD2 H 3.586 0.01 . 423 . 38 PRO HD3 H 3.362 0.01 . 424 . 38 PRO C C 177.034 0.30 . 425 . 38 PRO CA C 62.808 0.30 . 426 . 38 PRO CB C 32.538 0.30 . 427 . 38 PRO CG C 27.346 0.30 . 428 . 38 PRO CD C 50.927 0.30 . 429 . 39 ASP H H 8.492 0.01 . 430 . 39 ASP HA H 4.615 0.01 . 431 . 39 ASP HB2 H 2.707 0.01 . 432 . 39 ASP HB3 H 2.685 0.01 . 433 . 39 ASP C C 177.575 0.30 . 434 . 39 ASP CA C 54.333 0.30 . 435 . 39 ASP CB C 41.641 0.30 . 436 . 39 ASP N N 121.562 0.20 . 437 . 40 GLY H H 8.075 0.01 . 438 . 40 GLY HA2 H 4.026 0.01 . 439 . 40 GLY HA3 H 4.026 0.01 . 440 . 40 GLY C C 174.274 0.30 . 441 . 40 GLY CA C 44.944 0.30 . 442 . 40 GLY N N 109.849 0.30 . 443 . 41 GLU H H 8.390 0.01 . 444 . 41 GLU HA H 4.436 0.01 . 445 . 41 GLU HB2 H 1.976 0.01 . 446 . 41 GLU HG2 H 2.306 0.01 . 447 . 41 GLU HG3 H 2.306 0.01 . 448 . 41 GLU C C 176.991 0.30 . 449 . 41 GLU CA C 56.981 0.30 . 450 . 41 GLU CB C 30.556 0.30 . 451 . 41 GLU CG C 36.583 0.30 . 452 . 41 GLU N N 121.558 0.20 . 453 . 42 TRP H H 9.134 0.01 . 454 . 42 TRP HA H 4.426 0.01 . 455 . 42 TRP HB2 H 3.197 0.01 . 456 . 42 TRP HB3 H 2.969 0.01 . 457 . 42 TRP HD1 H 7.248 0.01 . 458 . 42 TRP HE1 H 9.808 0.01 . 459 . 42 TRP HZ2 H 7.075 0.01 . 460 . 42 TRP HH2 H 6.050 0.01 . 461 . 42 TRP C C 174.379 0.30 . 462 . 42 TRP CA C 59.869 0.30 . 463 . 42 TRP CB C 30.650 0.30 . 464 . 42 TRP N N 125.802 0.20 . 465 . 42 TRP NE1 N 128.936 0.20 . 466 . 43 GLN H H 6.716 0.01 . 467 . 43 GLN HA H 5.080 0.01 . 468 . 43 GLN HB2 H 1.590 0.01 . 469 . 43 GLN HB3 H 1.559 0.01 . 470 . 43 GLN HG2 H 2.161 0.01 . 471 . 43 GLN HE21 H 6.514 0.01 . 472 . 43 GLN HE22 H 7.567 0.01 . 473 . 43 GLN C C 174.410 0.30 . 474 . 43 GLN CA C 53.114 0.30 . 475 . 43 GLN CB C 31.364 0.30 . 476 . 43 GLN CG C 34.256 0.30 . 477 . 43 GLN N N 123.606 0.20 . 478 . 44 CYS H H 8.967 0.01 . 479 . 44 CYS HA H 3.577 0.01 . 480 . 44 CYS HB2 H 2.697 0.01 . 481 . 44 CYS HB3 H 2.194 0.01 . 482 . 44 CYS CA C 56.962 0.30 . 483 . 44 CYS CB C 30.863 0.30 . 484 . 44 CYS N N 126.588 0.20 . 485 . 45 PRO HA H 4.096 0.01 . 486 . 45 PRO HB2 H 2.387 0.01 . 487 . 45 PRO HB3 H 1.891 0.01 . 488 . 45 PRO HG2 H 2.093 0.01 . 489 . 45 PRO HG3 H 1.991 0.01 . 490 . 45 PRO HD2 H 3.330 0.01 . 491 . 45 PRO HD3 H 3.157 0.01 . 492 . 45 PRO C C 178.930 0.30 . 493 . 45 PRO CA C 64.874 0.30 . 494 . 45 PRO CB C 32.016 0.30 . 495 . 45 PRO CG C 28.160 0.30 . 496 . 45 PRO CD C 50.144 0.30 . 497 . 46 ALA H H 8.154 0.01 . 498 . 46 ALA HA H 4.295 0.01 . 499 . 46 ALA HB H 1.544 0.01 . 500 . 46 ALA C C 180.034 0.30 . 501 . 46 ALA CA C 54.038 0.30 . 502 . 46 ALA CB C 20.102 0.30 . 503 . 46 ALA N N 120.253 0.20 . 504 . 47 CYS H H 7.885 0.01 . 505 . 47 CYS HA H 4.029 0.01 . 506 . 47 CYS HB2 H 2.605 0.01 . 507 . 47 CYS HB3 H 2.827 0.01 . 508 . 47 CYS C C 176.520 0.30 . 509 . 47 CYS CA C 62.013 0.30 . 510 . 47 CYS CB C 30.669 0.30 . 511 . 47 CYS N N 121.884 0.20 . 512 . 48 GLN H H 7.661 0.01 . 513 . 48 GLN HA H 4.238 0.01 . 514 . 48 GLN HB2 H 1.912 0.01 . 515 . 48 GLN HB3 H 1.752 0.01 . 516 . 48 GLN HG2 H 2.245 0.01 . 517 . 48 GLN HE21 H 6.693 0.01 . 518 . 48 GLN HE22 H 7.236 0.01 . 519 . 48 GLN CA C 53.927 0.30 . 520 . 48 GLN CB C 28.818 0.30 . 521 . 48 GLN N N 119.710 0.20 . 522 . 48 GLN NE2 N 112.837 0.20 . 523 . 49 PRO HA H 4.361 0.01 . 524 . 49 PRO HB2 H 2.279 0.01 . 525 . 49 PRO HB3 H 1.926 0.01 . 526 . 49 PRO HG2 H 1.952 0.01 . 527 . 49 PRO HG3 H 1.079 0.01 . 528 . 49 PRO HD2 H 3.590 0.01 . 529 . 49 PRO HD3 H 3.466 0.01 . 530 . 49 PRO C C 177.695 0.30 . 531 . 49 PRO CA C 62.904 0.30 . 532 . 49 PRO CB C 32.085 0.30 . 533 . 49 PRO CG C 27.420 0.30 . 534 . 49 PRO CD C 50.212 0.30 . 535 . 50 ALA H H 8.413 0.01 . 536 . 50 ALA HA H 4.415 0.01 . 537 . 50 ALA HB H 1.445 0.01 . 538 . 50 ALA C C 178.187 0.30 . 539 . 50 ALA CA C 52.297 0.30 . 540 . 50 ALA CB C 19.170 0.30 . 541 . 50 ALA N N 125.239 0.20 . 542 . 51 THR H H 7.737 0.01 . 543 . 51 THR HA H 4.112 0.01 . 544 . 51 THR HB H 4.249 0.01 . 545 . 51 THR HG2 H 1.168 0.01 . 546 . 51 THR CA C 63.186 0.30 . 547 . 51 THR CB C 70.697 0.30 . 548 . 51 THR CG2 C 22.379 0.30 . 549 . 51 THR N N 118.755 0.20 . stop_ save_