data_6286 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N assignment of SMRT DAD ; _BMRB_accession_number 6286 _BMRB_flat_file_name bmr6286.str _Entry_type original _Submission_date 2004-08-10 _Accession_date 2004-08-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Codina Anna . . 2 Schwabe John W.R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 353 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-06-02 original author . stop_ _Original_release_date 2005-06-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; From The Cover: Structural insights into the interaction and activation of histone deacetylase 3 by nuclear receptor corepressors. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15837933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Codina Anna . . 2 Love James D. . 3 Li Y. . . 4 Lazar M. A. . 5 Neuhaus David . . 6 Schwabe John W.R. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 102 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6009 _Page_last 6014 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_SMRT_DAD _Saveframe_category molecular_system _Mol_system_name 'SMRT deacetylase activation domain' _Abbreviation_common 'SMRT DAD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SMRT DAD' $SMRT_DAD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ; The binding of SMRT to the deacetylase domain (HDAC3) promotes modification of chromatin structure. This process is directly related to repression of transcription. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SMRT_DAD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SMRT deacetylase activation domain' _Abbreviation_common 'SMRT DAD' _Molecular_mass 8291.9 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; NGLMADPMKVYKDRQVMNMW SEQEKETFREKFMQHPKNFG LIASFLERKTVAECVLYYYL TKKNENYK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 413 ASN 2 414 GLY 3 415 LEU 4 416 MET 5 417 ALA 6 418 ASP 7 419 PRO 8 420 MET 9 421 LYS 10 422 VAL 11 423 TYR 12 424 LYS 13 425 ASP 14 426 ARG 15 427 GLN 16 428 VAL 17 429 MET 18 430 ASN 19 431 MET 20 432 TRP 21 433 SER 22 434 GLU 23 435 GLN 24 436 GLU 25 437 LYS 26 438 GLU 27 439 THR 28 440 PHE 29 441 ARG 30 442 GLU 31 443 LYS 32 444 PHE 33 445 MET 34 446 GLN 35 447 HIS 36 448 PRO 37 449 LYS 38 450 ASN 39 451 PHE 40 452 GLY 41 453 LEU 42 454 ILE 43 455 ALA 44 456 SER 45 457 PHE 46 458 LEU 47 459 GLU 48 460 ARG 49 461 LYS 50 462 THR 51 463 VAL 52 464 ALA 53 465 GLU 54 466 CYS 55 467 VAL 56 468 LEU 57 469 TYR 58 470 TYR 59 471 TYR 60 472 LEU 61 473 THR 62 474 LYS 63 475 LYS 64 476 ASN 65 477 GLU 66 478 ASN 67 479 TYR 68 480 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1XC5 "Solution Structure Of The Smrt Deacetylase Activation Domain" 100.00 71 100.00 100.00 1.49e-42 PDB 4A69 "Structure Of Hdac3 Bound To Corepressor And Inositol Tetraphosphate" 100.00 94 100.00 100.00 2.01e-42 GB AAB91446 "CTG26 [Homo sapiens]" 77.94 186 98.11 98.11 3.21e-30 REF XP_001102940 "PREDICTED: nuclear receptor corepressor 2 isoform 4 [Macaca mulatta]" 100.00 2782 100.00 100.00 1.85e-40 REF XP_004310483 "PREDICTED: nuclear receptor corepressor 2-like [Tursiops truncatus]" 100.00 630 97.06 98.53 2.65e-37 REF XP_006751297 "PREDICTED: nuclear receptor corepressor 2-like, partial [Leptonychotes weddellii]" 100.00 227 98.53 98.53 5.42e-42 REF XP_006938465 "PREDICTED: nuclear receptor corepressor 2 [Felis catus]" 100.00 2684 98.53 98.53 1.23e-39 REF XP_009180278 "PREDICTED: nuclear receptor corepressor 2-like isoform X1 [Papio anubis]" 100.00 736 100.00 100.00 3.40e-40 TPG DAA20733 "TPA: nuclear receptor co-repressor 2-like [Bos taurus]" 100.00 2766 98.53 98.53 1.25e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SMRT_DAD 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 $SMRT_DAD 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SMRT_DAD . mM 1 2 . NaCl 50 mM . . . 'sodium phosphate' 50 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SMRT_DAD . mM 1 2 [U-15N] NaCl 50 mM . . . 'sodium phosphate' 50 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_(1H,_1H)_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '(1H, 1H) DQF-COSY' _Sample_label . save_ save_(1H,_1H)_DQ-correlation_2 _Saveframe_category NMR_applied_experiment _Experiment_name '(1H, 1H) DQ-correlation' _Sample_label . save_ save_(1H,_1H)_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '(1H, 1H) NOESY' _Sample_label . save_ save_(1H,_1H)_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(1H, 1H) TOCSY' _Sample_label . save_ save_2D_15N-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-HSQC' _Sample_label . save_ save_3D_15N-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC' _Sample_label . save_ save_3D_15N-TOCSY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-TOCSY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details 'the samples were degased and the tube flushed with argon' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.350 . M pH 6.8 0.1 pH temperature 290 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 TSP H 1 methyl ppm 0.00 external direct spherical external parallel 1.0 TSP N 15 . ppm . . indirect . . . 0.10132914 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_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SMRT DAD' _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 ASN N N 119.61 0.1 1 2 . 1 ASN H H 8.5 0.02 1 3 . 1 ASN HA H 4.7 0.02 1 4 . 1 ASN HB2 H 2.87 0.02 2 5 . 1 ASN HB3 H 2.81 0.02 2 6 . 1 ASN ND2 N 113 0.1 1 7 . 1 ASN HD21 H 7.71 0.02 1 8 . 1 ASN HD22 H 7.02 0.02 1 9 . 2 GLY N N 109.21 0.1 1 10 . 2 GLY H H 8.461 0.02 1 11 . 2 GLY HA2 H 3.939 0.02 2 12 . 3 LEU N N 121.41 0.1 1 13 . 3 LEU H H 8.113 0.02 1 14 . 3 LEU HA H 4.363 0.02 1 15 . 3 LEU HB2 H 1.676 0.02 2 16 . 3 LEU HG H 1.605 0.02 1 17 . 3 LEU HD1 H 0.9523 0.02 2 18 . 3 LEU HD2 H 0.8717 0.02 2 19 . 4 MET N N 120.61 0.1 1 20 . 4 MET H H 8.361 0.02 1 21 . 4 MET HA H 4.471 0.02 1 22 . 4 MET HB2 H 2.11 0.02 2 23 . 4 MET HB3 H 2.022 0.02 2 24 . 4 MET HG2 H 2.612 0.02 2 25 . 4 MET HG3 H 2.54 0.02 2 26 . 5 ALA N N 125.01 0.1 1 27 . 5 ALA H H 8.247 0.02 1 28 . 5 ALA HA H 4.293 0.02 1 29 . 5 ALA HB H 1.358 0.02 1 30 . 6 ASP N N 121.01 0.1 1 31 . 6 ASP H H 8.397 0.02 1 32 . 6 ASP HA H 4.892 0.02 1 33 . 6 ASP HB2 H 2.825 0.02 2 34 . 6 ASP HB3 H 2.621 0.02 2 35 . 7 PRO HA H 4.419 0.02 1 36 . 8 MET N N 117.11 0.1 1 37 . 8 MET H H 8.469 0.02 1 38 . 8 MET HA H 4.523 0.02 1 39 . 8 MET HB2 H 2.156 0.02 2 40 . 8 MET HG2 H 2.705 0.02 2 41 . 8 MET HG3 H 2.537 0.02 2 42 . 9 LYS N N 121.51 0.1 1 43 . 9 LYS H H 7.859 0.02 1 44 . 9 LYS HA H 4.171 0.02 1 45 . 9 LYS HB2 H 1.852 0.02 2 46 . 9 LYS HG2 H 1.514 0.02 2 47 . 9 LYS HG3 H 1.344 0.02 2 48 . 9 LYS HD2 H 1.694 0.02 2 49 . 9 LYS HE2 H 3.03 0.02 2 50 . 10 VAL N N 119.01 0.1 1 51 . 10 VAL H H 7.902 0.02 1 52 . 10 VAL HA H 3.974 0.02 1 53 . 10 VAL HB H 1.997 0.02 1 54 . 10 VAL HG1 H 0.9024 0.02 2 55 . 10 VAL HG2 H 0.8382 0.02 2 56 . 11 TYR N N 122.41 0.1 1 57 . 11 TYR H H 8.13 0.02 1 58 . 11 TYR HA H 4.466 0.02 1 59 . 11 TYR HB2 H 3.116 0.02 2 60 . 11 TYR HB3 H 3.007 0.02 2 61 . 11 TYR HD2 H 7.13 0.02 1 62 . 11 TYR HE2 H 6.825 0.02 1 63 . 12 LYS N N 121.91 0.1 1 64 . 12 LYS H H 8.256 0.02 1 65 . 12 LYS HA H 4.168 0.02 1 66 . 12 LYS HB2 H 1.896 0.02 2 67 . 12 LYS HB3 H 1.84 0.02 2 68 . 12 LYS HG2 H 1.442 0.02 2 69 . 13 ASP N N 120.51 0.1 1 70 . 13 ASP H H 8.41 0.02 1 71 . 13 ASP HA H 4.475 0.02 1 72 . 13 ASP HB2 H 2.716 0.02 2 73 . 14 ARG N N 119.91 0.1 1 74 . 14 ARG H H 8.181 0.02 1 75 . 14 ARG HA H 4.182 0.02 1 76 . 14 ARG HD2 H 3.187 0.02 2 77 . 14 ARG HB2 H 1.913 0.02 2 78 . 14 ARG HB3 H 1.859 0.02 2 79 . 14 ARG HG2 H 1.714 0.02 2 80 . 14 ARG HG3 H 1.661 0.02 2 81 . 15 GLN N N 119.11 0.1 1 82 . 15 GLN H H 8.182 0.02 1 83 . 15 GLN HA H 4.214 0.02 1 84 . 15 GLN HB2 H 2.154 0.02 2 85 . 15 GLN HG2 H 2.369 0.02 2 86 . 15 GLN NE2 N 112.6 0.1 1 87 . 15 GLN HE21 H 7.513 0.02 1 88 . 15 GLN HE22 H 6.932 0.02 1 89 . 16 VAL N N 119.71 0.1 1 90 . 16 VAL H H 7.945 0.02 1 91 . 16 VAL HA H 3.99 0.02 1 92 . 16 VAL HB H 2.175 0.02 1 93 . 16 VAL HG1 H 1.07 0.02 2 94 . 16 VAL HG2 H 1.033 0.02 2 95 . 17 MET N N 119.91 0.1 1 96 . 17 MET H H 8.317 0.02 1 97 . 17 MET HA H 4.495 0.02 1 98 . 17 MET HB2 H 2.154 0.02 2 99 . 17 MET HG2 H 2.686 0.02 2 100 . 17 MET HE H 2.561 0.02 1 101 . 18 ASN N N 117.61 0.1 1 102 . 18 ASN H H 8.445 0.02 1 103 . 18 ASN HA H 4.711 0.02 1 104 . 18 ASN HB2 H 2.965 0.02 2 105 . 18 ASN HB3 H 2.902 0.02 2 106 . 18 ASN ND2 N 112.2 0.1 1 107 . 18 ASN HD21 H 6.999 0.02 1 108 . 18 ASN HD22 H 7.853 0.02 1 109 . 19 MET N N 118.31 0.1 1 110 . 19 MET H H 8.162 0.02 1 111 . 19 MET HA H 4.51 0.02 1 112 . 19 MET HB2 H 2.239 0.02 2 113 . 19 MET HB3 H 2.173 0.02 2 114 . 19 MET HG2 H 2.816 0.02 2 115 . 19 MET HG3 H 2.629 0.02 2 116 . 20 TRP N N 123.41 0.1 1 117 . 20 TRP H H 8.207 0.02 1 118 . 20 TRP HA H 4.433 0.02 1 119 . 20 TRP HB2 H 3.096 0.02 2 120 . 20 TRP HB3 H 2.904 0.02 2 121 . 20 TRP HD1 H 7.455 0.02 1 122 . 20 TRP HE1 H 10.65 0.02 1 123 . 20 TRP HH2 H 7.192 0.02 1 124 . 20 TRP HZ2 H 6.964 0.02 1 125 . 21 SER N N 123.11 0.1 1 126 . 21 SER H H 9.997 0.02 1 127 . 21 SER HA H 4.702 0.02 1 128 . 21 SER HB2 H 4.499 0.02 2 129 . 21 SER HB3 H 4.049 0.02 2 130 . 22 GLU N N 120.71 0.1 1 131 . 22 GLU H H 9.248 0.02 1 132 . 22 GLU HA H 4.095 0.02 1 133 . 22 GLU HB2 H 2.208 0.02 2 134 . 22 GLU HB3 H 2.126 0.02 2 135 . 22 GLU HG2 H 2.529 0.02 2 136 . 22 GLU HG3 H 2.481 0.02 2 137 . 23 GLN N N 118.51 0.1 1 138 . 23 GLN H H 8.627 0.02 1 139 . 23 GLN HA H 4.231 0.02 1 140 . 23 GLN HB2 H 2.203 0.02 2 141 . 23 GLN HB3 H 2.095 0.02 2 142 . 23 GLN HG2 H 2.519 0.02 2 143 . 23 GLN NE2 N 113 0.1 1 144 . 23 GLN HE21 H 7.648 0.02 1 145 . 23 GLN HE22 H 7.054 0.02 1 146 . 24 GLU N N 120.71 0.1 1 147 . 24 GLU H H 8.009 0.02 1 148 . 24 GLU HA H 3.981 0.02 1 149 . 24 GLU HG2 H 2.537 0.02 2 150 . 24 GLU HG3 H 2.431 0.02 2 151 . 25 LYS N N 118.41 0.1 1 152 . 25 LYS H H 8.626 0.02 1 153 . 25 LYS HA H 3.952 0.02 1 154 . 25 LYS HB2 H 2.008 0.02 2 155 . 25 LYS HB3 H 1.958 0.02 2 156 . 25 LYS HG2 H 1.476 0.02 2 157 . 25 LYS HD2 H 1.829 0.02 2 158 . 25 LYS HD3 H 1.736 0.02 2 159 . 26 GLU N N 120.91 0.1 1 160 . 26 GLU H H 8.22 0.02 1 161 . 26 GLU HA H 4.338 0.02 1 162 . 26 GLU HB2 H 2.285 0.02 2 163 . 26 GLU HB3 H 2.224 0.02 2 164 . 26 GLU HG2 H 2.445 0.02 2 165 . 27 THR N N 119.11 0.1 1 166 . 27 THR H H 8.625 0.02 1 167 . 27 THR HA H 4.102 0.02 1 168 . 27 THR HB H 4.41 0.02 1 169 . 27 THR HG2 H 1.243 0.02 1 170 . 28 PHE N N 121.01 0.1 1 171 . 28 PHE H H 9.079 0.02 1 172 . 28 PHE HA H 3.867 0.02 1 173 . 28 PHE HB2 H 3.476 0.02 2 174 . 28 PHE HB3 H 3.321 0.02 2 175 . 28 PHE HD2 H 6.683 0.02 1 176 . 28 PHE HE2 H 7.154 0.02 1 177 . 28 PHE HZ H 6.747 0.02 1 178 . 29 ARG N N 118.01 0.1 1 179 . 29 ARG H H 8.314 0.02 1 180 . 29 ARG HA H 4.1 0.02 1 181 . 29 ARG HB2 H 1.972 0.02 2 182 . 29 ARG HB3 H 1.766 0.02 2 183 . 30 GLU N N 118.61 0.1 1 184 . 30 GLU H H 8.384 0.02 1 185 . 30 GLU HA H 4.045 0.02 1 186 . 30 GLU HB2 H 2.232 0.02 2 187 . 30 GLU HB3 H 2.115 0.02 2 188 . 30 GLU HG2 H 2.392 0.02 2 189 . 31 LYS N N 115.61 0.1 1 190 . 31 LYS H H 8.671 0.02 1 191 . 31 LYS HA H 4.077 0.02 1 192 . 31 LYS HB2 H 1.997 0.02 2 193 . 31 LYS HG2 H 1.511 0.02 2 194 . 32 PHE N N 122.01 0.1 1 195 . 32 PHE H H 9.201 0.02 1 196 . 32 PHE HA H 3.511 0.02 1 197 . 32 PHE HB2 H 2.978 0.02 2 198 . 32 PHE HB3 H 2.38 0.02 2 199 . 32 PHE HD2 H 6.813 0.02 1 200 . 32 PHE HE2 H 6.984 0.02 1 201 . 32 PHE HZ H 7.17 0.02 1 202 . 33 MET N N 112.81 0.1 1 203 . 33 MET H H 7.634 0.02 1 204 . 33 MET HA H 4.174 0.02 1 205 . 33 MET HB2 H 2.271 0.02 2 206 . 33 MET HB3 H 2.204 0.02 2 207 . 33 MET HG2 H 2.873 0.02 2 208 . 33 MET HG3 H 2.793 0.02 2 209 . 34 GLN N N 115.21 0.1 1 210 . 34 GLN H H 6.987 0.02 1 211 . 34 GLN HA H 3.882 0.02 1 212 . 34 GLN HB2 H 1.718 0.02 2 213 . 34 GLN HB3 H 1.466 0.02 2 214 . 34 GLN HG2 H 2.332 0.02 2 215 . 34 GLN HG3 H 2.062 0.02 2 216 . 34 GLN NE2 N 117.3 0.1 1 217 . 34 GLN HE21 H 7.357 0.02 1 218 . 34 GLN HE22 H 6.896 0.02 1 219 . 35 HIS N N 117.51 0.1 1 220 . 35 HIS H H 7.817 0.02 1 221 . 35 HIS HA H 4.788 0.02 1 222 . 35 HIS HB2 H 2.98 0.02 2 223 . 35 HIS HB3 H 2.817 0.02 2 224 . 35 HIS HD2 H 6.647 0.02 1 225 . 35 HIS HE1 H 7.759 0.02 1 226 . 37 LYS HA H 5.047 0.02 9 227 . 38 ASN N N 118.21 0.1 1 228 . 38 ASN H H 7.562 0.02 1 229 . 38 ASN HA H 4.836 0.02 1 230 . 38 ASN HB2 H 3.031 0.02 2 231 . 38 ASN HB3 H 2.26 0.02 2 232 . 38 ASN ND2 N 112.8 0.1 1 233 . 38 ASN HD21 H 6.967 0.02 1 234 . 38 ASN HD22 H 7.927 0.02 1 235 . 39 PHE N N 119.11 0.1 1 236 . 39 PHE H H 7.511 0.02 1 237 . 39 PHE HA H 4.133 0.02 1 238 . 39 PHE HB2 H 3.164 0.02 2 239 . 39 PHE HB3 H 2.957 0.02 2 240 . 39 PHE HD2 H 7.28 0.02 1 241 . 39 PHE HE2 H 7.33 0.02 1 242 . 39 PHE HZ H 6.49 0.02 1 243 . 40 GLY N N 106.71 0.1 1 244 . 40 GLY H H 9.113 0.02 1 245 . 40 GLY HA2 H 4.002 0.02 2 246 . 40 GLY HA3 H 3.87 0.02 2 247 . 41 LEU N N 123.11 0.1 1 248 . 41 LEU H H 7.106 0.02 1 249 . 41 LEU HA H 4.127 0.02 1 250 . 41 LEU HB2 H 1.314 0.02 2 251 . 41 LEU HG H 1.349 0.02 1 252 . 41 LEU HD1 H 0.5819 0.02 2 253 . 41 LEU HD2 H 0.3964 0.02 2 254 . 42 ILE N N 121.21 0.1 1 255 . 42 ILE H H 8.518 0.02 1 256 . 42 ILE HA H 3.448 0.02 1 257 . 42 ILE HB H 1.784 0.02 1 258 . 42 ILE HG2 H 0.5348 0.02 1 259 . 42 ILE HG12 H 1.291 0.02 2 260 . 42 ILE HG13 H 0.9839 0.02 2 261 . 42 ILE HD1 H 0.421 0.02 1 262 . 43 ALA N N 117.01 0.1 1 263 . 43 ALA H H 8.588 0.02 1 264 . 43 ALA HA H 4.118 0.02 1 265 . 43 ALA HB H 1.626 0.02 1 266 . 44 SER N N 115.01 0.1 1 267 . 44 SER H H 7.6 0.02 1 268 . 44 SER HA H 4.192 0.02 1 269 . 44 SER HB2 H 3.895 0.02 2 270 . 44 SER HB3 H 3.774 0.02 2 271 . 45 PHE N N 119.61 0.1 1 272 . 45 PHE H H 7.663 0.02 1 273 . 45 PHE HA H 4.589 0.02 1 274 . 45 PHE HB2 H 3.464 0.02 2 275 . 45 PHE HB3 H 2.877 0.02 2 276 . 45 PHE HD2 H 7.514 0.02 1 277 . 45 PHE HE2 H 7.211 0.02 1 278 . 45 PHE HZ H 7.31 0.02 1 279 . 46 LEU N N 123.11 0.1 1 280 . 46 LEU H H 7.588 0.02 1 281 . 46 LEU HA H 4.745 0.02 1 282 . 46 LEU HB2 H 1.935 0.02 2 283 . 46 LEU HG H 1.69 0.02 1 284 . 46 LEU HD1 H 1.256 0.02 2 285 . 46 LEU HD2 H 1.1839 0.02 2 286 . 47 GLU N N 123.91 0.1 1 287 . 47 GLU H H 8.77 0.02 1 288 . 47 GLU HA H 4.096 0.02 1 289 . 47 GLU HB2 H 2.087 0.02 2 290 . 47 GLU HB3 H 2.02 0.02 2 291 . 47 GLU HG2 H 2.332 0.02 2 292 . 47 GLU HG3 H 2.275 0.02 2 293 . 48 ARG N N 117.01 0.1 1 294 . 48 ARG H H 9.607 0.02 1 295 . 48 ARG HA H 4.52 0.02 1 296 . 48 ARG HB2 H 1.688 0.02 2 297 . 48 ARG HG2 H 1.599 0.02 2 298 . 48 ARG HG3 H 1.516 0.02 2 299 . 49 LYS N N 117.21 0.1 1 300 . 49 LYS H H 7.216 0.02 1 301 . 49 LYS HA H 5.084 0.02 1 302 . 49 LYS HB2 H 1.718 0.02 2 303 . 49 LYS HG2 H 1.42 0.02 2 304 . 49 LYS HE2 H 0.6935 0.02 4 305 . 49 LYS HE3 H 0.5667 0.02 4 306 . 49 LYS HD2 H -0.107 0.02 4 307 . 50 THR N N 112.31 0.1 1 308 . 50 THR H H 9.043 0.02 1 309 . 50 THR HA H 4.649 0.02 1 310 . 50 THR HB H 4.803 0.02 1 311 . 50 THR HG2 H 1.359 0.02 1 312 . 51 VAL N N 121.11 0.1 1 313 . 51 VAL H H 8.832 0.02 1 314 . 51 VAL HA H 3.612 0.02 1 315 . 51 VAL HB H 2.131 0.02 1 316 . 51 VAL HG1 H 1.1618 0.02 2 317 . 51 VAL HG2 H 0.9779 0.02 2 318 . 52 ALA N N 120.71 0.1 1 319 . 52 ALA H H 8.475 0.02 1 320 . 52 ALA HA H 4.021 0.02 1 321 . 52 ALA HB H 1.458 0.02 1 322 . 53 GLU N N 116.91 0.1 1 323 . 53 GLU H H 7.913 0.02 1 324 . 53 GLU HA H 4.11 0.02 1 325 . 53 GLU HB2 H 2.383 0.02 2 326 . 53 GLU HB3 H 2.243 0.02 2 327 . 53 GLU HG2 H 2.546 0.02 2 328 . 54 CYS N N 120.21 0.1 1 329 . 54 CYS H H 8.434 0.02 1 330 . 54 CYS HA H 4.655 0.02 1 331 . 54 CYS HB2 H 3.175 0.02 2 332 . 54 CYS HB3 H 3.081 0.02 2 333 . 55 VAL N N 121.01 0.1 1 334 . 55 VAL H H 8.268 0.02 1 335 . 55 VAL HA H 2.748 0.02 1 336 . 55 VAL HB H 1.963 0.02 1 337 . 55 VAL HG1 H 0.761 0.02 2 338 . 55 VAL HG2 H 0.434 0.02 2 339 . 56 LEU N N 118.61 0.1 1 340 . 56 LEU H H 7.91 0.02 1 341 . 56 LEU HA H 4.1 0.02 1 342 . 56 LEU HB2 H 1.765 0.02 2 343 . 57 TYR N N 119.11 0.1 1 344 . 57 TYR H H 8.068 0.02 1 345 . 57 TYR HA H 3.585 0.02 1 346 . 57 TYR HB2 H 2.599 0.02 2 347 . 57 TYR HB3 H 2.293 0.02 2 348 . 57 TYR HD2 H 5.81 0.02 1 349 . 57 TYR HE2 H 5.03 0.02 1 350 . 58 TYR N N 120.41 0.1 1 351 . 58 TYR H H 8.057 0.02 1 352 . 58 TYR HA H 3.696 0.02 1 353 . 58 TYR HB2 H 3.343 0.02 2 354 . 58 TYR HB3 H 3.264 0.02 2 355 . 58 TYR HD2 H 6.54 0.02 1 356 . 58 TYR HE2 H 6.62 0.02 1 357 . 59 TYR N N 117.31 0.1 1 358 . 59 TYR H H 8.087 0.02 1 359 . 59 TYR HA H 3.751 0.02 1 360 . 59 TYR HB2 H 3.05 0.02 2 361 . 59 TYR HB3 H 2.92 0.02 2 362 . 59 TYR HD2 H 7.22 0.02 1 363 . 59 TYR HE2 H 6.97 0.02 1 364 . 60 LEU N N 118.31 0.1 1 365 . 60 LEU H H 8.272 0.02 1 366 . 60 LEU HA H 4.072 0.02 1 367 . 60 LEU HB2 H 1.641 0.02 2 368 . 60 LEU HB3 H 1.404 0.02 2 369 . 60 LEU HG H 1.753 0.02 1 370 . 60 LEU HD1 H 0.967 0.02 2 371 . 60 LEU HD2 H 0.84 0.02 2 372 . 61 THR N N 107.61 0.1 1 373 . 61 THR H H 7.363 0.02 1 374 . 61 THR HA H 4.113 0.02 1 375 . 61 THR HB H 3.9 0.02 1 376 . 61 THR HG2 H 0.46 0.02 1 377 . 62 LYS N N 122.31 0.1 1 378 . 62 LYS H H 7.535 0.02 1 379 . 62 LYS HA H 3.964 0.02 1 380 . 62 LYS HB2 H 1.539 0.02 2 381 . 62 LYS HB3 H 1.418 0.02 2 382 . 62 LYS HG2 H 1.1057 0.02 2 383 . 62 LYS HD2 H 1.192 0.02 2 384 . 62 LYS HE2 H 2.91 0.02 2 385 . 62 LYS HE3 H 2.87 0.02 2 386 . 63 LYS N N 120.21 0.1 1 387 . 63 LYS H H 8.054 0.02 1 388 . 63 LYS HA H 4.157 0.02 1 389 . 63 LYS HB2 H 1.767 0.02 2 390 . 63 LYS HB3 H 1.706 0.02 2 391 . 63 LYS HD2 H 1.311 0.02 2 392 . 64 ASN N N 117.71 0.1 1 393 . 64 ASN H H 8.077 0.02 1 394 . 64 ASN HA H 4.64 0.02 1 395 . 64 ASN HB2 H 2.805 0.02 2 396 . 64 ASN HB3 H 2.683 0.02 2 397 . 64 ASN ND2 N 112.9 0.1 1 398 . 64 ASN HD21 H 7.632 0.02 1 399 . 64 ASN HD22 H 6.951 0.02 1 400 . 65 GLU N N 119.51 0.1 1 401 . 65 GLU H H 8.129 0.02 1 402 . 65 GLU HA H 4.184 0.02 1 403 . 65 GLU HB2 H 1.788 0.02 2 404 . 65 GLU HB3 H 1.561 0.02 2 405 . 65 GLU HG2 H 2.141 0.02 2 406 . 66 ASN N N 117.81 0.1 1 407 . 66 ASN H H 8.253 0.02 1 408 . 66 ASN HA H 4.628 0.02 1 409 . 66 ASN HB2 H 2.78 0.02 2 410 . 66 ASN HB3 H 2.646 0.02 2 411 . 66 ASN ND2 N 112.9 0.1 1 412 . 66 ASN HD21 H 7.56 0.02 1 413 . 66 ASN HD22 H 6.915 0.02 1 414 . 67 TYR N N 120.11 0.1 1 415 . 67 TYR H H 8.022 0.02 1 416 . 67 TYR HA H 4.609 0.02 1 417 . 67 TYR HB2 H 3.166 0.02 2 418 . 67 TYR HB3 H 2.86 0.02 2 419 . 67 TYR HD2 H 7.022 0.02 1 420 . 67 TYR HE2 H 6.726 0.02 1 421 . 68 LYS N N 126.71 0.1 1 422 . 68 LYS H H 7.82 0.02 1 423 . 68 LYS HA H 4.189 0.02 1 424 . 68 LYS HB2 H 1.865 0.02 2 425 . 68 LYS HB3 H 1.744 0.02 2 426 . 68 LYS HG2 H 1.403 0.02 2 stop_ save_