data_25221 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PHD domain of Yeast YNG2 ; _BMRB_accession_number 25221 _BMRB_flat_file_name bmr25221.str _Entry_type original _Submission_date 2014-09-12 _Accession_date 2014-09-12 _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 Taeb Samira . . 2 Kaustov Lilia . . 3 Lemak Alexander . . 4 Farhadi Sahar . . 5 Sheng Yi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 "13C chemical shifts" 213 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-22 original author . stop_ _Original_release_date 2014-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the PHD domain of Yeast YNG2' _Citation_status na _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 Taeb Samira . . 2 Kaustov Lilia . . 3 Lemak Alexander . . 4 Farhadi Sahar . . 5 Sheng Yi . . stop_ _Journal_abbreviation 'Not known' _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 domain of Yeast YNG2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_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 entity_1 _Molecular_mass 5938.856 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; TLYCFCQRVSFGEMVACDGP NCKYEWFHYDCVNLKEPPKG TWYCPECKIE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 222 THR 2 223 LEU 3 224 TYR 4 225 CYS 5 226 PHE 6 227 CYS 7 228 GLN 8 229 ARG 9 230 VAL 10 231 SER 11 232 PHE 12 233 GLY 13 234 GLU 14 235 MET 15 236 VAL 16 237 ALA 17 238 CYS 18 239 ASP 19 240 GLY 20 241 PRO 21 242 ASN 22 243 CYS 23 244 LYS 24 245 TYR 25 246 GLU 26 247 TRP 27 248 PHE 28 249 HIS 29 250 TYR 30 251 ASP 31 252 CYS 32 253 VAL 33 254 ASN 34 255 LEU 35 256 LYS 36 257 GLU 37 258 PRO 38 259 PRO 39 260 LYS 40 261 GLY 41 262 THR 42 263 TRP 43 264 TYR 44 265 CYS 45 266 PRO 46 267 GLU 47 268 CYS 48 269 LYS 49 270 ILE 50 271 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 DBJ GAA23808 "K7_Yng2p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 282 100.00 100.00 1.58e-32 EMBL CAY80101 "Yng2p [Saccharomyces cerevisiae EC1118]" 100.00 282 100.00 100.00 2.27e-32 GB AAB68930 "Yhr090cp [Saccharomyces cerevisiae]" 100.00 282 100.00 100.00 2.49e-32 GB AHY77791 "Yng2p [Saccharomyces cerevisiae YJM993]" 100.00 282 100.00 100.00 2.49e-32 GB AJP39190 "Yng2p [Saccharomyces cerevisiae YJM1078]" 100.00 282 100.00 100.00 2.27e-32 GB AJU16386 "Yng2p [Saccharomyces cerevisiae YJM1356]" 100.00 282 100.00 100.00 2.49e-32 GB AJU16646 "Yng2p [Saccharomyces cerevisiae YJM1381]" 100.00 282 100.00 100.00 2.49e-32 REF NP_011958 "histone acetyltransferase YNG2 [Saccharomyces cerevisiae S288c]" 100.00 282 100.00 100.00 2.49e-32 SP P38806 "RecName: Full=Chromatin modification-related protein YNG2; AltName: Full=ESA1-associated factor 4; AltName: Full=ING1 homolog 2" 100.00 282 100.00 100.00 2.49e-32 TPG DAA06786 "TPA: histone acetyltransferase YNG2 [Saccharomyces cerevisiae S288c]" 100.00 282 100.00 100.00 2.49e-32 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 _Details $entity_1 'recombinant technology' . Escherichia coli . pET15b 'The 6xHis tag was removed from the purified recombinant protein by thrombin digestion.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' 'sodium chloride' 300 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' CHAPS 0.05 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_FMCGUI _Saveframe_category software _Name FMCGUI _Version . loop_ _Vendor _Address _Electronic_address 'Lemak A., Gutmanas A., Chitayat S., Karra M., Far s C., Sunnerhagen M., and Arrowsmith CH' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 300 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HNCO' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 entity_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 1 222 1 THR HA H 3.907 0.04 1 2 222 1 THR HB H 3.744 0.04 1 3 222 1 THR HG2 H 0.781 0.04 1 4 222 1 THR CA C 63.110 0.40 1 5 222 1 THR CB C 69.516 0.40 1 6 222 1 THR CG2 C 21.694 0.40 1 7 223 2 LEU H H 7.948 0.04 1 8 223 2 LEU HA H 4.037 0.04 1 9 223 2 LEU HB2 H 1.509 0.04 2 10 223 2 LEU HB3 H 0.574 0.04 2 11 223 2 LEU HG H 1.494 0.04 1 12 223 2 LEU HD1 H 0.773 0.04 2 13 223 2 LEU HD2 H 0.580 0.04 2 14 223 2 LEU C C 175.379 0.40 1 15 223 2 LEU CA C 53.419 0.40 1 16 223 2 LEU CB C 42.760 0.40 1 17 223 2 LEU CG C 26.185 0.40 1 18 223 2 LEU CD1 C 25.037 0.40 2 19 223 2 LEU CD2 C 21.878 0.40 2 20 223 2 LEU N N 123.588 0.40 1 21 224 3 TYR H H 8.325 0.04 1 22 224 3 TYR HA H 4.859 0.04 1 23 224 3 TYR HB2 H 3.056 0.04 2 24 224 3 TYR HB3 H 1.973 0.04 2 25 224 3 TYR HD1 H 7.069 0.04 3 26 224 3 TYR HD2 H 7.069 0.04 3 27 224 3 TYR HE1 H 6.685 0.04 3 28 224 3 TYR HE2 H 6.685 0.04 3 29 224 3 TYR C C 174.240 0.40 1 30 224 3 TYR CA C 57.122 0.40 1 31 224 3 TYR CB C 42.671 0.40 1 32 224 3 TYR CD2 C 133.100 0.40 3 33 224 3 TYR CE2 C 118.173 0.40 3 34 224 3 TYR N N 120.500 0.40 1 35 225 4 CYS H H 7.140 0.04 1 36 225 4 CYS HA H 3.217 0.04 1 37 225 4 CYS HB2 H 2.270 0.04 2 38 225 4 CYS HB3 H 4.513 0.04 2 39 225 4 CYS C C 174.113 0.40 1 40 225 4 CYS CA C 60.082 0.40 1 41 225 4 CYS CB C 29.992 0.40 1 42 225 4 CYS N N 115.156 0.40 1 43 226 5 PHE H H 8.041 0.04 1 44 226 5 PHE HA H 3.771 0.04 1 45 226 5 PHE HB2 H 3.103 0.04 2 46 226 5 PHE HB3 H 3.103 0.04 2 47 226 5 PHE HD1 H 7.219 0.04 3 48 226 5 PHE HD2 H 7.219 0.04 3 49 226 5 PHE HE1 H 7.104 0.04 3 50 226 5 PHE HE2 H 7.104 0.04 3 51 226 5 PHE HZ H 7.380 0.04 1 52 226 5 PHE C C 178.315 0.40 1 53 226 5 PHE CA C 59.592 0.40 1 54 226 5 PHE CB C 38.649 0.40 1 55 226 5 PHE CD2 C 131.738 0.40 3 56 226 5 PHE CE2 C 130.104 0.40 3 57 226 5 PHE CZ C 131.793 0.40 1 58 226 5 PHE N N 125.237 0.40 1 59 227 6 CYS H H 7.298 0.04 1 60 227 6 CYS HA H 4.493 0.04 1 61 227 6 CYS HB2 H 3.153 0.04 2 62 227 6 CYS HB3 H 2.892 0.04 2 63 227 6 CYS C C 174.749 0.40 1 64 227 6 CYS CA C 59.028 0.40 1 65 227 6 CYS CB C 29.453 0.40 1 66 227 6 CYS N N 117.426 0.40 1 67 228 7 GLN H H 7.641 0.04 1 68 228 7 GLN HA H 3.901 0.04 1 69 228 7 GLN HB2 H 2.221 0.04 2 70 228 7 GLN HB3 H 1.962 0.04 2 71 228 7 GLN HG2 H 2.224 0.04 2 72 228 7 GLN HG3 H 2.224 0.04 2 73 228 7 GLN HE21 H 7.052 0.04 2 74 228 7 GLN HE22 H 7.847 0.04 2 75 228 7 GLN C C 173.816 0.40 1 76 228 7 GLN CA C 55.861 0.40 1 77 228 7 GLN CB C 27.155 0.40 1 78 228 7 GLN CG C 34.126 0.40 1 79 228 7 GLN N N 119.767 0.40 1 80 228 7 GLN NE2 N 115.788 0.40 1 81 229 8 ARG H H 7.989 0.04 1 82 229 8 ARG HA H 4.874 0.04 1 83 229 8 ARG HB2 H 2.073 0.04 2 84 229 8 ARG HB3 H 2.073 0.04 2 85 229 8 ARG HG2 H 1.867 0.04 2 86 229 8 ARG HG3 H 1.761 0.04 2 87 229 8 ARG HD2 H 3.295 0.04 2 88 229 8 ARG HD3 H 3.076 0.04 2 89 229 8 ARG C C 176.249 0.40 1 90 229 8 ARG CA C 55.006 0.40 1 91 229 8 ARG CB C 36.452 0.40 1 92 229 8 ARG CG C 27.084 0.40 1 93 229 8 ARG CD C 44.218 0.40 1 94 229 8 ARG N N 118.142 0.40 1 95 230 9 VAL H H 7.898 0.04 1 96 230 9 VAL HA H 4.540 0.04 1 97 230 9 VAL HB H 2.537 0.04 1 98 230 9 VAL HG1 H 1.008 0.04 2 99 230 9 VAL HG2 H 0.947 0.04 2 100 230 9 VAL C C 176.016 0.40 1 101 230 9 VAL CA C 61.340 0.40 1 102 230 9 VAL CB C 32.878 0.40 1 103 230 9 VAL CG1 C 21.769 0.40 2 104 230 9 VAL CG2 C 17.756 0.40 2 105 230 9 VAL N N 112.689 0.40 1 106 231 10 SER H H 8.652 0.04 1 107 231 10 SER HA H 4.001 0.04 1 108 231 10 SER HB2 H 3.555 0.04 2 109 231 10 SER HB3 H 3.555 0.04 2 110 231 10 SER C C 174.254 0.40 1 111 231 10 SER CA C 59.148 0.40 1 112 231 10 SER CB C 63.231 0.40 1 113 231 10 SER N N 114.642 0.40 1 114 232 11 PHE H H 7.301 0.04 1 115 232 11 PHE HA H 4.607 0.04 1 116 232 11 PHE HB2 H 3.212 0.04 2 117 232 11 PHE HB3 H 2.933 0.04 2 118 232 11 PHE HD1 H 6.993 0.04 3 119 232 11 PHE HD2 H 6.993 0.04 3 120 232 11 PHE HE1 H 6.730 0.04 3 121 232 11 PHE HE2 H 6.730 0.04 3 122 232 11 PHE HZ H 6.846 0.04 1 123 232 11 PHE C C 174.431 0.40 1 124 232 11 PHE CA C 57.609 0.40 1 125 232 11 PHE CB C 39.959 0.40 1 126 232 11 PHE CD2 C 132.745 0.40 3 127 232 11 PHE CE2 C 129.188 0.40 3 128 232 11 PHE CZ C 130.431 0.40 1 129 232 11 PHE N N 119.930 0.40 1 130 233 12 GLY H H 8.615 0.04 1 131 233 12 GLY HA2 H 3.842 0.04 2 132 233 12 GLY HA3 H 3.740 0.04 2 133 233 12 GLY C C 173.193 0.40 1 134 233 12 GLY CA C 45.619 0.40 1 135 233 12 GLY N N 108.767 0.40 1 136 234 13 GLU H H 8.209 0.04 1 137 234 13 GLU HA H 3.964 0.04 1 138 234 13 GLU HB2 H 0.812 0.04 2 139 234 13 GLU HB3 H 0.413 0.04 2 140 234 13 GLU HG2 H 1.859 0.04 2 141 234 13 GLU HG3 H 1.802 0.04 2 142 234 13 GLU C C 176.178 0.40 1 143 234 13 GLU CA C 56.180 0.40 1 144 234 13 GLU CB C 27.966 0.40 1 145 234 13 GLU CG C 36.073 0.40 1 146 234 13 GLU N N 121.866 0.40 1 147 235 14 MET H H 8.216 0.04 1 148 235 14 MET HA H 5.404 0.04 1 149 235 14 MET HB2 H 1.741 0.04 2 150 235 14 MET HB3 H 1.568 0.04 2 151 235 14 MET HG2 H 2.135 0.04 2 152 235 14 MET HG3 H 1.960 0.04 2 153 235 14 MET C C 174.696 0.40 1 154 235 14 MET CA C 53.308 0.40 1 155 235 14 MET CB C 35.941 0.40 1 156 235 14 MET CG C 31.553 0.40 1 157 235 14 MET N N 122.508 0.40 1 158 236 15 VAL HA H 4.664 0.04 1 159 236 15 VAL HB H 1.466 0.04 1 160 236 15 VAL HG1 H 0.257 0.04 2 161 236 15 VAL HG2 H -0.157 0.04 2 162 236 15 VAL CA C 58.706 0.40 1 163 236 15 VAL CB C 35.196 0.40 1 164 236 15 VAL CG1 C 20.950 0.40 2 165 236 15 VAL CG2 C 17.995 0.40 2 166 237 16 ALA H H 7.980 0.04 1 167 237 16 ALA HA H 4.482 0.04 1 168 237 16 ALA HB H 0.107 0.04 1 169 237 16 ALA C C 176.645 0.40 1 170 237 16 ALA CA C 49.899 0.40 1 171 237 16 ALA CB C 17.978 0.40 1 172 237 16 ALA N N 123.23 0.40 1 173 238 17 CYS H H 8.236 0.04 1 174 238 17 CYS HA H 4.704 0.04 1 175 238 17 CYS HB2 H 3.383 0.04 2 176 238 17 CYS HB3 H 3.163 0.04 2 177 238 17 CYS C C 176.963 0.40 1 178 238 17 CYS CA C 59.436 0.40 1 179 238 17 CYS CB C 33.071 0.40 1 180 238 17 CYS N N 123.507 0.40 1 181 239 18 ASP H H 8.884 0.04 1 182 239 18 ASP HA H 4.683 0.04 1 183 239 18 ASP HB2 H 2.500 0.04 2 184 239 18 ASP HB3 H 1.683 0.04 2 185 239 18 ASP C C 176.136 0.40 1 186 239 18 ASP CA C 56.231 0.40 1 187 239 18 ASP CB C 41.347 0.40 1 188 239 18 ASP N N 128.517 0.40 1 189 240 19 GLY H H 10.294 0.04 1 190 240 19 GLY HA2 H 4.215 0.04 2 191 240 19 GLY HA3 H 4.143 0.04 2 192 240 19 GLY CA C 43.383 0.40 1 193 240 19 GLY N N 119.962 0.40 1 194 241 20 PRO HA H 4.346 0.04 1 195 241 20 PRO HB2 H 2.297 0.04 2 196 241 20 PRO HB3 H 1.893 0.04 2 197 241 20 PRO HG2 H 2.048 0.04 2 198 241 20 PRO HG3 H 1.953 0.04 2 199 241 20 PRO HD2 H 3.890 0.04 2 200 241 20 PRO HD3 H 3.995 0.04 2 201 241 20 PRO C C 177.128 0.40 1 202 241 20 PRO CA C 64.238 0.40 1 203 241 20 PRO CB C 32.150 0.40 1 204 241 20 PRO CG C 27.258 0.40 1 205 241 20 PRO CD C 51.144 0.40 1 206 242 21 ASN H H 8.817 0.04 1 207 242 21 ASN HA H 4.895 0.04 1 208 242 21 ASN HB2 H 2.839 0.04 2 209 242 21 ASN HB3 H 2.459 0.04 2 210 242 21 ASN HD21 H 6.801 0.04 2 211 242 21 ASN HD22 H 7.592 0.04 2 212 242 21 ASN C C 174.339 0.40 1 213 242 21 ASN CA C 51.697 0.40 1 214 242 21 ASN CB C 39.282 0.40 1 215 242 21 ASN N N 117.169 0.40 1 216 242 21 ASN ND2 N 113.691 0.40 1 217 243 22 CYS H H 7.180 0.04 1 218 243 22 CYS HA H 3.558 0.04 1 219 243 22 CYS HB2 H 3.062 0.04 2 220 243 22 CYS HB3 H 2.598 0.04 2 221 243 22 CYS C C 177.191 0.40 1 222 243 22 CYS CA C 63.177 0.40 1 223 243 22 CYS CB C 30.857 0.40 1 224 243 22 CYS N N 123.449 0.40 1 225 244 23 LYS H H 8.599 0.04 1 226 244 23 LYS HA H 3.892 0.04 1 227 244 23 LYS HB2 H 1.113 0.04 2 228 244 23 LYS HB3 H 1.113 0.04 2 229 244 23 LYS HG2 H 1.135 0.04 2 230 244 23 LYS HG3 H 0.986 0.04 2 231 244 23 LYS HD2 H 1.504 0.04 2 232 244 23 LYS HD3 H 1.504 0.04 2 233 244 23 LYS HE2 H 2.856 0.04 2 234 244 23 LYS HE3 H 2.856 0.04 2 235 244 23 LYS C C 177.282 0.40 1 236 244 23 LYS CA C 58.476 0.40 1 237 244 23 LYS CB C 32.525 0.40 1 238 244 23 LYS CG C 24.775 0.40 1 239 244 23 LYS CD C 29.056 0.40 1 240 244 23 LYS CE C 41.964 0.40 1 241 244 23 LYS N N 128.071 0.40 1 242 245 24 TYR H H 8.000 0.04 1 243 245 24 TYR HA H 4.717 0.04 1 244 245 24 TYR HB2 H 2.504 0.04 2 245 245 24 TYR HB3 H 2.439 0.04 2 246 245 24 TYR HD1 H 7.156 0.04 3 247 245 24 TYR HD2 H 7.156 0.04 3 248 245 24 TYR HE1 H 6.976 0.04 3 249 245 24 TYR HE2 H 6.976 0.04 3 250 245 24 TYR C C 177.944 0.40 1 251 245 24 TYR CA C 58.352 0.40 1 252 245 24 TYR CB C 40.137 0.40 1 253 245 24 TYR CD1 C 133.726 0.40 3 254 245 24 TYR CE1 C 118.007 0.40 3 255 245 24 TYR N N 118.447 0.40 1 256 246 25 GLU H H 8.893 0.04 1 257 246 25 GLU HA H 3.808 0.04 1 258 246 25 GLU HB2 H 2.192 0.04 2 259 246 25 GLU HB3 H 2.549 0.04 2 260 246 25 GLU HG2 H 2.033 0.04 2 261 246 25 GLU HG3 H 1.955 0.04 2 262 246 25 GLU C C 175.841 0.40 1 263 246 25 GLU CA C 63.429 0.40 1 264 246 25 GLU CB C 30.123 0.40 1 265 246 25 GLU CG C 37.282 0.40 1 266 246 25 GLU N N 118.160 0.40 1 267 247 26 TRP H H 8.858 0.04 1 268 247 26 TRP HA H 5.290 0.04 1 269 247 26 TRP HB2 H 2.499 0.04 2 270 247 26 TRP HB3 H 2.243 0.04 2 271 247 26 TRP HD1 H 6.858 0.04 1 272 247 26 TRP HE1 H 9.946 0.04 1 273 247 26 TRP HE3 H 7.072 0.04 1 274 247 26 TRP HZ2 H 7.331 0.04 1 275 247 26 TRP HZ3 H 6.863 0.04 1 276 247 26 TRP HH2 H 6.840 0.04 1 277 247 26 TRP C C 174.811 0.40 1 278 247 26 TRP CA C 55.906 0.40 1 279 247 26 TRP CB C 32.992 0.40 1 280 247 26 TRP CD1 C 126.430 0.40 1 281 247 26 TRP CE3 C 124.438 0.40 1 282 247 26 TRP CZ2 C 114.631 0.40 1 283 247 26 TRP CZ3 C 119.830 0.40 1 284 247 26 TRP CH2 C 122.150 0.40 1 285 247 26 TRP N N 122.482 0.40 1 286 247 26 TRP NE1 N 128.779 0.40 1 287 248 27 PHE H H 9.214 0.04 1 288 248 27 PHE HA H 4.657 0.04 1 289 248 27 PHE HB2 H 3.043 0.04 2 290 248 27 PHE HB3 H 2.626 0.04 2 291 248 27 PHE HD1 H 7.475 0.04 3 292 248 27 PHE HD2 H 7.475 0.04 3 293 248 27 PHE HE1 H 7.748 0.04 3 294 248 27 PHE HE2 H 7.748 0.04 3 295 248 27 PHE C C 176.072 0.40 1 296 248 27 PHE CA C 56.114 0.40 1 297 248 27 PHE CB C 42.586 0.40 1 298 248 27 PHE CD2 C 132.555 0.40 3 299 248 27 PHE CE2 C 132.167 0.40 3 300 248 27 PHE N N 116.496 0.40 1 301 249 28 HIS H H 8.425 0.04 1 302 249 28 HIS HA H 4.801 0.04 1 303 249 28 HIS HB2 H 3.522 0.04 2 304 249 28 HIS HB3 H 4.010 0.04 2 305 249 28 HIS HD2 H 6.533 0.04 1 306 249 28 HIS HE1 H 7.341 0.04 1 307 249 28 HIS C C 178.067 0.40 1 308 249 28 HIS CA C 57.861 0.40 1 309 249 28 HIS CB C 30.169 0.40 1 310 249 28 HIS CD2 C 118.950 0.40 1 311 249 28 HIS CE1 C 137.893 0.40 1 312 249 28 HIS N N 121.988 0.40 1 313 250 29 TYR H H 8.506 0.04 1 314 250 29 TYR HA H 3.881 0.04 1 315 250 29 TYR HB2 H 3.217 0.04 2 316 250 29 TYR HB3 H 2.954 0.04 2 317 250 29 TYR HD1 H 6.497 0.04 3 318 250 29 TYR HD2 H 6.497 0.04 3 319 250 29 TYR HE1 H 6.174 0.04 3 320 250 29 TYR HE2 H 6.174 0.04 3 321 250 29 TYR C C 178.897 0.40 1 322 250 29 TYR CA C 61.305 0.40 1 323 250 29 TYR CB C 36.633 0.40 1 324 250 29 TYR CD1 C 130.594 0.40 3 325 250 29 TYR CE1 C 117.531 0.40 3 326 250 29 TYR N N 125.011 0.40 1 327 251 30 ASP H H 9.037 0.04 1 328 251 30 ASP HA H 4.615 0.04 1 329 251 30 ASP HB2 H 2.751 0.04 2 330 251 30 ASP HB3 H 2.751 0.04 2 331 251 30 ASP C C 179.220 0.40 1 332 251 30 ASP CA C 57.333 0.40 1 333 251 30 ASP CB C 40.576 0.40 1 334 251 30 ASP N N 114.145 0.40 1 335 252 31 CYS H H 7.340 0.04 1 336 252 31 CYS HA H 4.220 0.04 1 337 252 31 CYS HB2 H 3.296 0.04 2 338 252 31 CYS HB3 H 3.253 0.04 2 339 252 31 CYS C C 176.843 0.40 1 340 252 31 CYS CA C 62.814 0.40 1 341 252 31 CYS CB C 29.902 0.40 1 342 252 31 CYS N N 118.455 0.40 1 343 253 32 VAL H H 7.204 0.04 1 344 253 32 VAL HA H 4.723 0.04 1 345 253 32 VAL HB H 2.805 0.04 1 346 253 32 VAL HG1 H 1.095 0.04 2 347 253 32 VAL HG2 H 0.733 0.04 2 348 253 32 VAL C C 174.240 0.40 1 349 253 32 VAL CA C 60.181 0.40 1 350 253 32 VAL CB C 31.314 0.40 1 351 253 32 VAL CG1 C 22.990 0.40 2 352 253 32 VAL CG2 C 18.044 0.40 2 353 253 32 VAL N N 106.597 0.40 1 354 254 33 ASN H H 7.689 0.04 1 355 254 33 ASN HA H 4.378 0.04 1 356 254 33 ASN HB2 H 3.094 0.04 2 357 254 33 ASN HB3 H 2.719 0.04 2 358 254 33 ASN HD21 H 6.793 0.04 2 359 254 33 ASN HD22 H 7.508 0.04 2 360 254 33 ASN C C 174.226 0.40 1 361 254 33 ASN CA C 54.582 0.40 1 362 254 33 ASN CB C 37.360 0.40 1 363 254 33 ASN N N 116.291 0.40 1 364 254 33 ASN ND2 N 112.257 0.40 1 365 255 34 LEU H H 7.964 0.04 1 366 255 34 LEU HA H 4.398 0.04 1 367 255 34 LEU HB2 H 0.762 0.04 2 368 255 34 LEU HB3 H 0.547 0.04 2 369 255 34 LEU HG H 1.157 0.04 1 370 255 34 LEU HD1 H 0.427 0.04 2 371 255 34 LEU HD2 H -0.193 0.04 2 372 255 34 LEU C C 177.013 0.40 1 373 255 34 LEU CA C 54.242 0.40 1 374 255 34 LEU CB C 44.055 0.40 1 375 255 34 LEU CG C 26.307 0.40 1 376 255 34 LEU CD1 C 23.243 0.40 2 377 255 34 LEU CD2 C 25.306 0.40 2 378 255 34 LEU N N 118.583 0.40 1 379 256 35 LYS H H 8.724 0.04 1 380 256 35 LYS HA H 4.426 0.04 1 381 256 35 LYS HB2 H 1.913 0.04 2 382 256 35 LYS HB3 H 1.664 0.04 2 383 256 35 LYS HG2 H 1.390 0.04 2 384 256 35 LYS HG3 H 1.334 0.04 2 385 256 35 LYS HD2 H 1.608 0.04 2 386 256 35 LYS HD3 H 1.608 0.04 2 387 256 35 LYS HE2 H 2.961 0.04 2 388 256 35 LYS HE3 H 2.916 0.04 2 389 256 35 LYS C C 175.527 0.40 1 390 256 35 LYS CA C 55.595 0.40 1 391 256 35 LYS CB C 34.121 0.40 1 392 256 35 LYS CG C 24.686 0.40 1 393 256 35 LYS CD C 28.592 0.40 1 394 256 35 LYS CE C 42.173 0.40 1 395 256 35 LYS N N 119.435 0.40 1 396 257 36 GLU H H 7.457 0.04 1 397 257 36 GLU HA H 4.803 0.04 1 398 257 36 GLU HB2 H 2.042 0.04 2 399 257 36 GLU HB3 H 1.857 0.04 2 400 257 36 GLU HG2 H 2.080 0.04 2 401 257 36 GLU HG3 H 1.998 0.04 2 402 257 36 GLU CA C 53.258 0.40 1 403 257 36 GLU CB C 30.332 0.40 1 404 257 36 GLU CG C 34.983 0.40 1 405 257 36 GLU N N 117.177 0.40 1 406 258 37 PRO HA H 4.474 0.04 1 407 258 37 PRO HB2 H 2.284 0.04 2 408 258 37 PRO HB3 H 1.728 0.04 2 409 258 37 PRO HG2 H 2.084 0.04 2 410 258 37 PRO HG3 H 2.084 0.04 2 411 258 37 PRO HD2 H 3.869 0.04 2 412 258 37 PRO HD3 H 3.621 0.04 2 413 258 37 PRO CA C 61.331 0.40 1 414 258 37 PRO CB C 30.980 0.40 1 415 258 37 PRO CG C 27.719 0.40 1 416 258 37 PRO CD C 50.488 0.40 1 417 259 38 PRO HA H 4.325 0.04 1 418 259 38 PRO HB2 H 2.206 0.04 2 419 259 38 PRO HB3 H 1.894 0.04 2 420 259 38 PRO HG2 H 1.700 0.04 2 421 259 38 PRO HG3 H 1.465 0.04 2 422 259 38 PRO HD2 H 3.451 0.04 2 423 259 38 PRO HD3 H 3.337 0.04 2 424 259 38 PRO C C 176.772 0.40 1 425 259 38 PRO CA C 62.673 0.40 1 426 259 38 PRO CB C 32.154 0.40 1 427 259 38 PRO CG C 27.472 0.40 1 428 259 38 PRO CD C 50.289 0.40 1 429 260 39 LYS H H 8.582 0.04 1 430 260 39 LYS HA H 4.299 0.04 1 431 260 39 LYS HB2 H 1.812 0.04 2 432 260 39 LYS HB3 H 1.705 0.04 2 433 260 39 LYS HG2 H 1.462 0.04 2 434 260 39 LYS HG3 H 1.377 0.04 2 435 260 39 LYS HD2 H 1.636 0.04 2 436 260 39 LYS HD3 H 1.636 0.04 2 437 260 39 LYS HE2 H 2.961 0.04 2 438 260 39 LYS HE3 H 2.961 0.04 2 439 260 39 LYS C C 176.730 0.40 1 440 260 39 LYS CA C 56.086 0.40 1 441 260 39 LYS CB C 32.547 0.40 1 442 260 39 LYS CG C 24.938 0.40 1 443 260 39 LYS CD C 28.865 0.40 1 444 260 39 LYS CE C 42.117 0.40 1 445 260 39 LYS N N 122.454 0.40 1 446 261 40 GLY H H 8.033 0.04 1 447 261 40 GLY HA2 H 3.957 0.04 2 448 261 40 GLY HA3 H 3.957 0.04 2 449 261 40 GLY C C 173.420 0.40 1 450 261 40 GLY CA C 44.793 0.40 1 451 261 40 GLY N N 110.981 0.40 1 452 262 41 THR H H 7.999 0.04 1 453 262 41 THR HA H 4.167 0.04 1 454 262 41 THR HB H 3.848 0.04 1 455 262 41 THR HG2 H 1.039 0.04 1 456 262 41 THR C C 173.978 0.40 1 457 262 41 THR CA C 62.105 0.40 1 458 262 41 THR CB C 70.480 0.40 1 459 262 41 THR CG2 C 22.157 0.40 1 460 262 41 THR N N 116.671 0.40 1 461 263 42 TRP H H 9.193 0.04 1 462 263 42 TRP HA H 4.316 0.04 1 463 263 42 TRP HB2 H 3.086 0.04 2 464 263 42 TRP HB3 H 2.735 0.04 2 465 263 42 TRP HD1 H 7.199 0.04 1 466 263 42 TRP HE1 H 9.782 0.04 1 467 263 42 TRP HE3 H 7.353 0.04 1 468 263 42 TRP HZ2 H 6.971 0.04 1 469 263 42 TRP HZ3 H 6.317 0.04 1 470 263 42 TRP HH2 H 5.943 0.04 1 471 263 42 TRP C C 172.019 0.40 1 472 263 42 TRP CA C 59.469 0.40 1 473 263 42 TRP CB C 31.310 0.40 1 474 263 42 TRP CD1 C 125.943 0.40 1 475 263 42 TRP CE3 C 122.313 0.40 1 476 263 42 TRP CZ2 C 112.836 0.40 1 477 263 42 TRP CZ3 C 120.679 0.40 1 478 263 42 TRP CH2 C 122.411 0.40 1 479 263 42 TRP N N 127.611 0.40 1 480 263 42 TRP NE1 N 128.220 0.40 1 481 264 43 TYR H H 6.701 0.04 1 482 264 43 TYR HA H 5.058 0.04 1 483 264 43 TYR HB2 H 2.331 0.04 2 484 264 43 TYR HB3 H 2.036 0.04 2 485 264 43 TYR HD1 H 6.715 0.04 3 486 264 43 TYR HD2 H 6.715 0.04 3 487 264 43 TYR HE1 H 6.495 0.04 3 488 264 43 TYR HE2 H 6.495 0.04 3 489 264 43 TYR C C 173.605 0.40 1 490 264 43 TYR CA C 54.381 0.40 1 491 264 43 TYR CB C 41.766 0.40 1 492 264 43 TYR CD2 C 132.882 0.40 3 493 264 43 TYR CE2 C 117.682 0.40 3 494 264 43 TYR N N 123.004 0.40 1 495 265 44 CYS H H 9.180 0.04 1 496 265 44 CYS HA H 3.652 0.04 1 497 265 44 CYS HB2 H 2.350 0.04 2 498 265 44 CYS HB3 H 1.845 0.04 2 499 265 44 CYS CA C 57.264 0.40 1 500 265 44 CYS CB C 29.034 0.40 1 501 265 44 CYS N N 126.052 0.40 1 502 266 45 PRO HA H 4.031 0.04 1 503 266 45 PRO HB2 H 2.371 0.04 2 504 266 45 PRO HB3 H 1.868 0.04 2 505 266 45 PRO HG2 H 2.117 0.04 2 506 266 45 PRO HG3 H 2.037 0.04 2 507 266 45 PRO HD2 H 3.611 0.04 2 508 266 45 PRO HD3 H 3.512 0.04 2 509 266 45 PRO C C 178.125 0.40 1 510 266 45 PRO CA C 65.305 0.40 1 511 266 45 PRO CB C 32.255 0.40 1 512 266 45 PRO CG C 27.842 0.40 1 513 266 45 PRO CD C 49.653 0.40 1 514 267 46 GLU H H 8.123 0.04 1 515 267 46 GLU HA H 4.230 0.04 1 516 267 46 GLU HB2 H 2.228 0.04 2 517 267 46 GLU HB3 H 2.228 0.04 2 518 267 46 GLU HG2 H 2.475 0.04 2 519 267 46 GLU HG3 H 2.298 0.04 2 520 267 46 GLU C C 178.032 0.40 1 521 267 46 GLU CA C 58.372 0.40 1 522 267 46 GLU CB C 31.390 0.40 1 523 267 46 GLU CG C 37.778 0.40 1 524 267 46 GLU N N 116.083 0.40 1 525 268 47 CYS H H 8.259 0.04 1 526 268 47 CYS HA H 3.961 0.04 1 527 268 47 CYS HB2 H 2.929 0.04 2 528 268 47 CYS HB3 H 2.596 0.04 2 529 268 47 CYS C C 175.782 0.40 1 530 268 47 CYS CA C 62.290 0.40 1 531 268 47 CYS CB C 30.916 0.40 1 532 268 47 CYS N N 123.034 0.40 1 533 269 48 LYS H H 7.513 0.04 1 534 269 48 LYS HA H 3.546 0.04 1 535 269 48 LYS HB2 H 1.477 0.04 2 536 269 48 LYS HB3 H 1.477 0.04 2 537 269 48 LYS HG2 H 1.131 0.04 2 538 269 48 LYS HG3 H 1.087 0.04 2 539 269 48 LYS HD2 H 1.417 0.04 2 540 269 48 LYS HD3 H 1.417 0.04 2 541 269 48 LYS HE2 H 2.789 0.04 2 542 269 48 LYS HE3 H 2.789 0.04 2 543 269 48 LYS C C 175.457 0.40 1 544 269 48 LYS CA C 57.066 0.40 1 545 269 48 LYS CB C 32.513 0.40 1 546 269 48 LYS CG C 24.376 0.40 1 547 269 48 LYS CD C 29.241 0.40 1 548 269 48 LYS CE C 41.960 0.40 1 549 269 48 LYS N N 118.837 0.40 1 550 270 49 ILE H H 7.508 0.04 1 551 270 49 ILE HA H 3.998 0.04 1 552 270 49 ILE HB H 1.680 0.04 1 553 270 49 ILE HG12 H 1.247 0.04 2 554 270 49 ILE HG13 H 0.933 0.04 2 555 270 49 ILE HG2 H 0.731 0.04 1 556 270 49 ILE HD1 H 0.691 0.04 1 557 270 49 ILE CA C 61.024 0.40 1 558 270 49 ILE CB C 38.645 0.40 1 559 270 49 ILE CG1 C 26.791 0.40 1 560 270 49 ILE CG2 C 17.456 0.40 1 561 270 49 ILE CD1 C 12.939 0.40 1 562 270 49 ILE N N 122.501 0.40 1 563 271 50 GLU H H 7.699 0.04 1 564 271 50 GLU HA H 3.976 0.04 1 565 271 50 GLU HB2 H 1.893 0.04 2 566 271 50 GLU HB3 H 1.770 0.04 2 567 271 50 GLU HG2 H 2.083 0.04 2 568 271 50 GLU HG3 H 2.083 0.04 2 569 271 50 GLU CA C 57.926 0.40 1 570 271 50 GLU CB C 31.166 0.40 1 571 271 50 GLU CG C 36.549 0.40 1 572 271 50 GLU N N 120.67 0.40 1 stop_ save_