data_15161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The MYND domain from human AML1-ETO ; _BMRB_accession_number 15161 _BMRB_flat_file_name bmr15161.str _Entry_type original _Submission_date 2007-03-06 _Accession_date 2007-03-06 _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 Liu Yizhou . . 2 Chen Wei . . 3 Gaudet Justin . . 4 Cheney Matthew . . 5 Roudaia Liya . . 6 Cierpicki Tomasz . . 7 Klet Rachel . . 8 Hartman Kari . . 9 Laue Thomas . . 10 Speck Nancy . . 11 Bushweller John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "13C chemical shifts" 202 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-24 original author . stop_ _Original_release_date 2007-10-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for recognition of SMRT/N-CoR by the MYND domain and its contribution to AML1/ETO's activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17560331 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Yizhou . . 2 Chen Wei . . 3 Gaudet Justin . . 4 Cheney Matthew . . 5 Roudaia Liya . . 6 Cierpicki Tomasz . . 7 Klet Rachel . . 8 Hartman Kari . . 9 Laue Thomas . . 10 Speck Nancy . . 11 Bushweller John . . stop_ _Journal_abbreviation 'Cancer Cell' _Journal_volume 11 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 483 _Page_last 497 _Year 2007 _Details . loop_ _Keyword 'acute myeloid leukemia' AML1-ETO MYND 'zinc finger protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ETO MYND' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ETO MYND' $ETO_MYND 'ZINC ION, 1' $ZN 'ZINC ION, 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_ETO_MYND _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ETO_MYND _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; DSSESCWNCGRKASETCSGC NTARYCGSFCQHKDWEKHHH ICGQTLQAQQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 658 ASP 2 659 SER 3 660 SER 4 661 GLU 5 662 SER 6 663 CYS 7 664 TRP 8 665 ASN 9 666 CYS 10 667 GLY 11 668 ARG 12 669 LYS 13 670 ALA 14 671 SER 15 672 GLU 16 673 THR 17 674 CYS 18 675 SER 19 676 GLY 20 677 CYS 21 678 ASN 22 679 THR 23 680 ALA 24 681 ARG 25 682 TYR 26 683 CYS 27 684 GLY 28 685 SER 29 686 PHE 30 687 CYS 31 688 GLN 32 689 HIS 33 690 LYS 34 691 ASP 35 692 TRP 36 693 GLU 37 694 LYS 38 695 HIS 39 696 HIS 40 697 HIS 41 698 ILE 42 699 CYS 43 700 GLY 44 701 GLN 45 702 THR 46 703 LEU 47 704 GLN 48 705 ALA 49 706 GLN 50 707 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 BMRB 15173 SMRT-MYND 100.00 70 100.00 100.00 8.57e-28 PDB 2DJ8 "Solution Structure Of Zf-Mynd Domain Of Protein Cbfa2ti (Protein Mtg8)" 84.00 60 100.00 100.00 1.03e-21 PDB 2OD1 "Solution Structure Of The Mynd Domain From Human Aml1-Eto" 100.00 60 100.00 100.00 2.08e-27 PDB 2ODD "Solution Structure Of The Mynd Domain From Aml1-Eto Complexed With Smrt, A Corepressor" 100.00 64 100.00 100.00 2.63e-27 DBJ BAA03089 "AML1-MTG8 fusion protein [Homo sapiens]" 100.00 752 100.00 100.00 1.25e-29 DBJ BAA03247 "MTG8 protein [Homo sapiens]" 100.00 567 100.00 100.00 5.00e-28 DBJ BAA03558 "MTG8b protein [Homo sapiens]" 100.00 604 100.00 100.00 1.01e-27 DBJ BAA06774 "Cbfa2t1h [Mus musculus]" 100.00 577 98.00 98.00 2.60e-27 DBJ BAA07755 "MTG8a protein [Homo sapiens]" 100.00 577 100.00 100.00 5.28e-28 EMBL CAA56311 "ETO [Homo sapiens]" 100.00 574 100.00 100.00 5.36e-28 EMBL CAF99400 "unnamed protein product, partial [Tetraodon nigroviridis]" 100.00 599 98.00 100.00 7.79e-28 EMBL CAG33073 "CBFA2T1 [Homo sapiens]" 100.00 577 100.00 100.00 5.28e-28 GB AAB34819 "AMLI-ETO fusion protein, partial [Homo sapiens]" 100.00 588 100.00 100.00 5.48e-28 GB AAC28931 "putative transcription factor [Homo sapiens]" 100.00 577 100.00 100.00 5.28e-28 GB AAC28932 "putative transcription factor [Homo sapiens]" 100.00 604 100.00 100.00 1.01e-27 GB AAF72198 "MTG8/ETOa [Gallus gallus]" 100.00 577 98.00 100.00 1.19e-27 GB AAF72199 "MTG8/ETOb [Gallus gallus]" 100.00 604 98.00 100.00 2.08e-27 REF NP_001070244 "protein CBFA2T1 [Danio rerio]" 100.00 588 98.00 100.00 7.50e-28 REF NP_001089065 "runt-related transcription factor 1; translocated to, 1 (cyclin D-related) [Xenopus laevis]" 100.00 582 98.00 100.00 1.82e-27 REF NP_001102127 "protein CBFA2T1 [Rattus norvegicus]" 100.00 577 98.00 98.00 2.65e-27 REF NP_001104496 "protein CBFA2T1 isoform 2 [Mus musculus]" 100.00 584 98.00 98.00 2.58e-27 REF NP_001104497 "protein CBFA2T1 isoform 1 [Mus musculus]" 100.00 604 98.00 98.00 4.32e-27 SP Q06455 "RecName: Full=Protein CBFA2T1; AltName: Full=Cyclin-D-related protein; AltName: Full=Eight twenty one protein; AltName: Full=Pr" 100.00 604 100.00 100.00 1.01e-27 SP Q61909 "RecName: Full=Protein CBFA2T1; AltName: Full=Protein MTG8" 100.00 577 98.00 98.00 2.60e-27 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 . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 05:48:03 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 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 $ETO_MYND 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 $ETO_MYND 'recombinant technology' . Escherichia coli . pGEX4T3 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 $ETO_MYND 1 mM '[U-99% 13C; U-99% 15N]' $ZN 1 mM 'natural abundance' Bis-Tris 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 25mM Bis-Tris, 100mM NaCl, 5mM DTT, 5% D2O ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6 . pH pressure 1 . atm temperature 310 . K 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 C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132918 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' 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 'ETO MYND' _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 1 658 1 ASP H H 8.372 0.006 1 2 658 1 ASP HA H 4.719 0.023 1 3 658 1 ASP HB2 H 2.762 0.014 2 4 658 1 ASP C C 176.598 0.000 1 5 658 1 ASP CA C 54.738 0.231 1 6 658 1 ASP CB C 41.471 0.168 1 7 658 1 ASP N N 122.398 0.060 1 8 659 2 SER H H 8.278 0.012 1 9 659 2 SER HA H 4.556 0.010 1 10 659 2 SER HB2 H 3.945 0.013 2 11 659 2 SER HB3 H 4.002 0.000 2 12 659 2 SER C C 175.339 0.000 1 13 659 2 SER CA C 58.846 0.137 1 14 659 2 SER CB C 64.026 0.155 1 15 659 2 SER N N 116.385 0.058 1 16 660 3 SER H H 8.445 0.018 1 17 660 3 SER HA H 4.568 0.009 1 18 660 3 SER HB2 H 4.001 0.010 2 19 660 3 SER C C 175.038 0.000 1 20 660 3 SER CA C 59.389 0.252 1 21 660 3 SER CB C 64.109 0.230 1 22 660 3 SER N N 118.020 0.098 1 23 661 4 GLU H H 8.323 0.005 1 24 661 4 GLU HA H 4.480 0.024 1 25 661 4 GLU HB2 H 2.006 0.019 2 26 661 4 GLU HB3 H 2.186 0.019 2 27 661 4 GLU HG2 H 2.346 0.008 2 28 661 4 GLU C C 176.093 0.000 1 29 661 4 GLU CA C 56.453 0.198 1 30 661 4 GLU CB C 30.787 0.263 1 31 661 4 GLU CG C 36.487 0.142 1 32 661 4 GLU N N 121.038 0.164 1 33 662 5 SER H H 7.859 0.009 1 34 662 5 SER HA H 4.615 0.008 1 35 662 5 SER HB2 H 3.703 0.013 2 36 662 5 SER C C 172.868 0.000 1 37 662 5 SER CA C 58.092 0.246 1 38 662 5 SER CB C 65.228 0.188 1 39 662 5 SER N N 116.012 0.067 1 40 663 6 CYS H H 9.565 0.013 1 41 663 6 CYS HA H 4.107 0.007 1 42 663 6 CYS HB2 H 2.944 0.012 2 43 663 6 CYS HB3 H 3.524 0.008 2 44 663 6 CYS C C 178.171 0.000 1 45 663 6 CYS CA C 59.493 0.157 1 46 663 6 CYS CB C 30.861 0.148 1 47 663 6 CYS N N 123.233 0.087 1 48 664 7 TRP H H 9.816 0.009 1 49 664 7 TRP HA H 4.493 0.008 1 50 664 7 TRP HB2 H 2.905 0.013 2 51 664 7 TRP HB3 H 3.548 0.009 2 52 664 7 TRP HD1 H 7.841 0.011 1 53 664 7 TRP HE1 H 10.479 0.033 1 54 664 7 TRP HE3 H 7.944 0.006 1 55 664 7 TRP HZ2 H 7.466 0.009 1 56 664 7 TRP HZ3 H 7.331 0.016 1 57 664 7 TRP HH2 H 7.332 0.008 1 58 664 7 TRP C C 176.097 0.000 1 59 664 7 TRP CA C 60.325 0.241 1 60 664 7 TRP CB C 28.648 0.152 1 61 664 7 TRP CD1 C 125.835 0.082 1 62 664 7 TRP CE3 C 122.195 0.061 1 63 664 7 TRP CZ2 C 115.118 0.050 1 64 664 7 TRP CZ3 C 122.209 0.101 1 65 664 7 TRP CH2 C 125.269 0.087 1 66 664 7 TRP N N 133.155 0.056 1 67 664 7 TRP NE1 N 129.132 0.010 1 68 665 8 ASN H H 9.541 0.014 1 69 665 8 ASN HA H 5.329 0.012 1 70 665 8 ASN HB2 H 2.655 0.011 2 71 665 8 ASN HB3 H 3.683 0.011 2 72 665 8 ASN HD21 H 9.197 0.017 2 73 665 8 ASN HD22 H 7.006 0.009 2 74 665 8 ASN C C 175.369 0.000 1 75 665 8 ASN CA C 56.495 0.182 1 76 665 8 ASN CB C 41.786 0.150 1 77 665 8 ASN N N 118.529 0.074 1 78 665 8 ASN ND2 N 118.964 0.023 1 79 666 9 CYS H H 8.429 0.011 1 80 666 9 CYS HA H 5.221 0.012 1 81 666 9 CYS HB2 H 2.861 0.014 2 82 666 9 CYS HB3 H 3.444 0.009 2 83 666 9 CYS C C 176.829 0.000 1 84 666 9 CYS CA C 59.667 0.169 1 85 666 9 CYS CB C 34.436 0.125 1 86 666 9 CYS N N 116.785 0.162 1 87 667 10 GLY H H 8.280 0.013 1 88 667 10 GLY HA2 H 3.845 0.026 2 89 667 10 GLY HA3 H 4.216 0.059 2 90 667 10 GLY C C 174.112 0.000 1 91 667 10 GLY CA C 46.668 0.129 1 92 667 10 GLY N N 112.778 0.070 1 93 668 11 ARG H H 8.599 0.026 1 94 668 11 ARG HA H 4.484 0.014 1 95 668 11 ARG HB2 H 1.911 0.006 2 96 668 11 ARG HB3 H 2.055 0.005 2 97 668 11 ARG HG2 H 1.803 0.017 2 98 668 11 ARG HG3 H 2.069 0.010 2 99 668 11 ARG HD2 H 3.373 0.015 2 100 668 11 ARG C C 175.377 0.000 1 101 668 11 ARG CA C 56.962 0.267 1 102 668 11 ARG CB C 31.333 0.208 1 103 668 11 ARG CG C 28.986 0.129 1 104 668 11 ARG CD C 43.837 0.215 1 105 668 11 ARG N N 122.941 0.116 1 106 669 12 LYS H H 8.299 0.010 1 107 669 12 LYS HA H 4.148 0.006 1 108 669 12 LYS HB2 H 1.799 0.008 2 109 669 12 LYS HB3 H 1.873 0.017 2 110 669 12 LYS HG2 H 1.528 0.012 2 111 669 12 LYS HD2 H 1.776 0.005 2 112 669 12 LYS HE2 H 3.103 0.016 2 113 669 12 LYS C C 176.552 0.000 1 114 669 12 LYS CA C 58.716 0.180 1 115 669 12 LYS CB C 32.559 0.143 1 116 669 12 LYS CG C 24.899 0.255 1 117 669 12 LYS CD C 29.434 0.182 1 118 669 12 LYS CE C 42.627 0.108 1 119 669 12 LYS N N 121.177 0.079 1 120 670 13 ALA H H 8.397 0.010 1 121 670 13 ALA HA H 4.164 0.014 1 122 670 13 ALA HB H 1.124 0.008 1 123 670 13 ALA C C 176.542 0.000 1 124 670 13 ALA CA C 52.063 0.147 1 125 670 13 ALA CB C 21.436 0.154 1 126 670 13 ALA N N 126.268 0.087 1 127 671 14 SER H H 8.333 0.011 1 128 671 14 SER HA H 4.673 0.011 1 129 671 14 SER HB2 H 3.864 0.008 2 130 671 14 SER HB3 H 4.010 0.006 2 131 671 14 SER C C 173.494 0.000 1 132 671 14 SER CA C 58.799 0.228 1 133 671 14 SER CB C 65.559 0.226 1 134 671 14 SER N N 112.750 0.058 1 135 672 15 GLU H H 8.285 0.007 1 136 672 15 GLU HA H 4.855 0.008 1 137 672 15 GLU HB2 H 1.886 0.010 2 138 672 15 GLU HB3 H 2.166 0.015 2 139 672 15 GLU HG2 H 2.206 0.013 2 140 672 15 GLU C C 175.908 0.000 1 141 672 15 GLU CA C 55.234 0.235 1 142 672 15 GLU CB C 32.455 0.165 1 143 672 15 GLU CG C 35.501 0.159 1 144 672 15 GLU N N 121.138 0.061 1 145 673 16 THR H H 8.664 0.011 1 146 673 16 THR HA H 4.917 0.009 1 147 673 16 THR HB H 3.821 0.011 1 148 673 16 THR HG2 H 1.014 0.008 1 149 673 16 THR C C 174.242 0.000 1 150 673 16 THR CA C 60.711 0.225 1 151 673 16 THR CB C 71.130 0.231 1 152 673 16 THR CG2 C 21.563 0.207 1 153 673 16 THR N N 117.740 0.074 1 154 674 17 CYS H H 8.466 0.011 1 155 674 17 CYS HA H 4.270 0.014 1 156 674 17 CYS HB2 H 2.757 0.008 2 157 674 17 CYS HB3 H 3.292 0.005 2 158 674 17 CYS C C 176.967 0.000 1 159 674 17 CYS CA C 60.298 0.178 1 160 674 17 CYS CB C 31.947 0.160 1 161 674 17 CYS N N 127.995 0.060 1 162 675 18 SER H H 9.113 0.012 1 163 675 18 SER HA H 4.398 0.009 1 164 675 18 SER HB2 H 4.050 0.007 2 165 675 18 SER HB3 H 4.105 0.013 2 166 675 18 SER C C 175.432 0.000 1 167 675 18 SER CA C 60.349 0.228 1 168 675 18 SER CB C 63.464 0.216 1 169 675 18 SER N N 126.809 0.071 1 170 676 19 GLY H H 9.314 0.010 1 171 676 19 GLY HA2 H 3.862 0.010 2 172 676 19 GLY HA3 H 4.072 0.009 2 173 676 19 GLY C C 174.545 0.000 1 174 676 19 GLY CA C 46.862 0.212 1 175 676 19 GLY N N 114.709 0.072 1 176 677 20 CYS H H 7.149 0.010 1 177 677 20 CYS HA H 5.048 0.009 1 178 677 20 CYS HB2 H 3.330 0.016 2 179 677 20 CYS HB3 H 3.742 0.006 2 180 677 20 CYS C C 176.966 0.000 1 181 677 20 CYS CA C 56.833 0.163 1 182 677 20 CYS CB C 33.450 0.146 1 183 677 20 CYS N N 113.638 0.075 1 184 678 21 ASN H H 8.732 0.009 1 185 678 21 ASN HA H 4.548 0.010 1 186 678 21 ASN HB2 H 2.817 0.009 2 187 678 21 ASN HB3 H 3.139 0.007 2 188 678 21 ASN C C 173.937 0.000 1 189 678 21 ASN CA C 55.194 0.218 1 190 678 21 ASN CB C 38.599 0.108 1 191 678 21 ASN N N 123.508 0.073 1 192 679 22 THR H H 8.008 0.009 1 193 679 22 THR HA H 4.372 0.012 1 194 679 22 THR HB H 4.297 0.018 1 195 679 22 THR HG2 H 1.449 0.012 1 196 679 22 THR C C 172.566 0.000 1 197 679 22 THR CA C 65.166 0.182 1 198 679 22 THR CB C 71.983 0.262 1 199 679 22 THR CG2 C 20.883 0.088 1 200 679 22 THR N N 113.975 0.093 1 201 680 23 ALA H H 6.874 0.008 1 202 680 23 ALA HA H 1.347 0.008 1 203 680 23 ALA HB H 0.055 0.008 1 204 680 23 ALA C C 174.516 0.000 1 205 680 23 ALA CA C 52.446 0.154 1 206 680 23 ALA CB C 19.592 0.135 1 207 680 23 ALA N N 125.738 0.070 1 208 681 24 ARG H H 4.262 0.011 1 209 681 24 ARG HA H 4.743 0.008 1 210 681 24 ARG HB2 H 1.355 0.011 2 211 681 24 ARG HB3 H 1.482 0.006 2 212 681 24 ARG HG2 H 1.505 0.002 2 213 681 24 ARG HG3 H 1.600 0.010 2 214 681 24 ARG HD2 H 3.006 0.009 2 215 681 24 ARG HE H 6.817 0.006 1 216 681 24 ARG C C 173.879 0.000 1 217 681 24 ARG CA C 52.505 0.197 1 218 681 24 ARG CB C 32.549 0.138 1 219 681 24 ARG CG C 26.229 0.170 1 220 681 24 ARG CD C 43.000 0.231 1 221 681 24 ARG N N 116.852 0.128 1 222 681 24 ARG NE N 75.145 27.988 1 223 682 25 TYR H H 8.406 0.010 1 224 682 25 TYR HA H 6.420 0.010 1 225 682 25 TYR HB2 H 2.384 0.007 2 226 682 25 TYR HB3 H 3.414 0.010 2 227 682 25 TYR HD1 H 7.178 0.002 3 228 682 25 TYR HD2 H 7.192 0.001 3 229 682 25 TYR HE1 H 6.866 0.003 3 230 682 25 TYR HE2 H 6.886 0.001 3 231 682 25 TYR C C 176.259 0.000 1 232 682 25 TYR CA C 56.327 0.175 1 233 682 25 TYR CB C 44.661 0.136 1 234 682 25 TYR CD1 C 133.434 0.046 3 235 682 25 TYR CD2 C 133.559 0.184 3 236 682 25 TYR CE1 C 118.510 0.012 3 237 682 25 TYR CE2 C 118.457 0.019 3 238 682 25 TYR N N 115.401 0.083 1 239 683 26 CYS H H 9.631 0.011 1 240 683 26 CYS HA H 4.884 0.007 1 241 683 26 CYS HB2 H 2.833 0.010 2 242 683 26 CYS HB3 H 3.359 0.010 2 243 683 26 CYS C C 174.693 0.000 1 244 683 26 CYS CA C 60.525 0.188 1 245 683 26 CYS CB C 30.649 0.167 1 246 683 26 CYS N N 120.650 0.083 1 247 684 27 GLY H H 7.299 0.012 1 248 684 27 GLY HA2 H 4.089 0.011 2 249 684 27 GLY HA3 H 4.463 0.013 2 250 684 27 GLY C C 173.142 0.000 1 251 684 27 GLY CA C 45.060 0.197 1 252 684 27 GLY N N 108.096 0.053 1 253 685 28 SER H H 8.657 0.006 1 254 685 28 SER HA H 4.199 0.005 1 255 685 28 SER HB2 H 3.922 0.002 2 256 685 28 SER HB3 H 3.953 0.009 2 257 685 28 SER C C 176.677 0.000 1 258 685 28 SER CA C 61.262 0.214 1 259 685 28 SER CB C 63.306 0.078 1 260 685 28 SER N N 114.890 0.087 1 261 686 29 PHE H H 8.568 0.008 1 262 686 29 PHE HA H 4.275 0.019 1 263 686 29 PHE HB2 H 3.278 0.010 2 264 686 29 PHE HD1 H 7.380 0.012 3 265 686 29 PHE HE1 H 7.382 0.015 3 266 686 29 PHE HZ H 7.280 0.004 1 267 686 29 PHE C C 178.805 0.000 1 268 686 29 PHE CA C 62.287 0.115 1 269 686 29 PHE CB C 38.479 0.134 1 270 686 29 PHE CD1 C 132.260 0.048 3 271 686 29 PHE CD2 C 132.246 0.000 3 272 686 29 PHE CE1 C 130.015 0.000 3 273 686 29 PHE CE2 C 130.015 0.000 3 274 686 29 PHE CZ C 132.076 0.080 1 275 686 29 PHE N N 124.478 0.036 1 276 687 30 CYS H H 8.742 0.011 1 277 687 30 CYS HA H 4.005 0.007 1 278 687 30 CYS HB2 H 3.068 0.010 2 279 687 30 CYS HB3 H 3.159 0.013 2 280 687 30 CYS C C 176.809 0.000 1 281 687 30 CYS CA C 65.948 0.194 1 282 687 30 CYS CB C 32.098 0.150 1 283 687 30 CYS N N 121.037 0.124 1 284 688 31 GLN H H 7.499 0.013 1 285 688 31 GLN HA H 1.895 0.011 1 286 688 31 GLN HB2 H 1.382 0.008 2 287 688 31 GLN HB3 H 1.897 0.007 2 288 688 31 GLN HG2 H 2.043 0.012 2 289 688 31 GLN HE21 H 7.641 0.005 2 290 688 31 GLN HE22 H 6.845 0.005 2 291 688 31 GLN C C 178.753 0.000 1 292 688 31 GLN CA C 59.041 0.190 1 293 688 31 GLN CB C 28.040 0.183 1 294 688 31 GLN CG C 33.003 0.322 1 295 688 31 GLN N N 118.492 0.068 1 296 688 31 GLN NE2 N 109.887 0.042 1 297 689 32 HIS H H 8.237 0.173 1 298 689 32 HIS HA H 4.337 0.014 1 299 689 32 HIS HB2 H 3.215 0.018 2 300 689 32 HIS HD2 H 7.082 0.002 1 301 689 32 HIS HE1 H 8.204 0.001 1 302 689 32 HIS C C 178.143 0.000 1 303 689 32 HIS CA C 58.941 0.168 1 304 689 32 HIS CB C 28.511 0.170 1 305 689 32 HIS CD2 C 120.168 0.168 1 306 689 32 HIS CE1 C 137.133 0.029 1 307 689 32 HIS N N 116.768 0.326 1 308 690 33 LYS H H 8.403 0.010 1 309 690 33 LYS HA H 4.034 0.015 1 310 690 33 LYS HB2 H 1.721 0.007 2 311 690 33 LYS HB3 H 1.849 0.013 2 312 690 33 LYS HG2 H 1.490 0.018 2 313 690 33 LYS HD2 H 1.716 0.005 2 314 690 33 LYS HE2 H 3.035 0.006 2 315 690 33 LYS HE3 H 3.090 0.016 2 316 690 33 LYS C C 178.547 0.000 1 317 690 33 LYS CA C 58.452 0.197 1 318 690 33 LYS CB C 32.079 0.156 1 319 690 33 LYS CG C 24.702 0.126 1 320 690 33 LYS CD C 28.872 0.212 1 321 690 33 LYS CE C 42.552 0.193 1 322 690 33 LYS N N 122.300 0.093 1 323 691 34 ASP H H 7.795 0.009 1 324 691 34 ASP HA H 5.085 0.011 1 325 691 34 ASP HB2 H 2.638 0.009 2 326 691 34 ASP HB3 H 2.781 0.005 2 327 691 34 ASP C C 176.501 0.000 1 328 691 34 ASP CA C 54.760 0.183 1 329 691 34 ASP CB C 43.948 0.144 1 330 691 34 ASP N N 115.742 0.088 1 331 692 35 TRP H H 7.634 0.012 1 332 692 35 TRP HA H 4.608 0.012 1 333 692 35 TRP HB2 H 3.394 0.007 2 334 692 35 TRP HB3 H 3.579 0.013 2 335 692 35 TRP HD1 H 7.298 0.011 1 336 692 35 TRP HE1 H 10.018 0.044 1 337 692 35 TRP HE3 H 7.763 0.010 1 338 692 35 TRP HZ2 H 7.231 0.006 1 339 692 35 TRP HZ3 H 7.224 0.007 1 340 692 35 TRP HH2 H 7.099 0.001 1 341 692 35 TRP C C 177.913 0.000 1 342 692 35 TRP CA C 61.860 0.202 1 343 692 35 TRP CB C 29.852 0.159 1 344 692 35 TRP CD1 C 127.383 0.093 1 345 692 35 TRP CE3 C 120.880 0.113 1 346 692 35 TRP CZ2 C 114.829 0.012 1 347 692 35 TRP CZ3 C 122.559 0.154 1 348 692 35 TRP CH2 C 124.912 0.044 1 349 692 35 TRP N N 121.032 0.040 1 350 692 35 TRP NE1 N 129.096 0.012 1 351 693 36 GLU H H 8.576 0.018 1 352 693 36 GLU HA H 3.906 0.009 1 353 693 36 GLU HB2 H 2.232 0.008 2 354 693 36 GLU HB3 H 2.324 0.009 2 355 693 36 GLU HG2 H 2.479 0.010 2 356 693 36 GLU C C 177.715 0.000 1 357 693 36 GLU CA C 60.451 0.242 1 358 693 36 GLU CB C 29.246 0.190 1 359 693 36 GLU CG C 36.298 0.138 1 360 693 36 GLU N N 119.371 0.112 1 361 694 37 LYS H H 7.790 0.011 1 362 694 37 LYS HA H 4.373 0.013 1 363 694 37 LYS HB2 H 2.083 0.006 2 364 694 37 LYS HG2 H 1.552 0.027 2 365 694 37 LYS HG3 H 1.664 0.030 2 366 694 37 LYS HD2 H 1.943 0.006 2 367 694 37 LYS HE2 H 3.196 0.006 2 368 694 37 LYS C C 179.450 0.000 1 369 694 37 LYS CA C 58.539 0.225 1 370 694 37 LYS CB C 33.550 0.135 1 371 694 37 LYS CG C 25.237 0.157 1 372 694 37 LYS CD C 29.577 0.233 1 373 694 37 LYS CE C 42.423 0.201 1 374 694 37 LYS N N 116.950 0.116 1 375 695 38 HIS H H 9.267 0.009 1 376 695 38 HIS HA H 4.547 0.013 1 377 695 38 HIS HB2 H 3.142 0.007 2 378 695 38 HIS HB3 H 3.579 0.013 2 379 695 38 HIS HD2 H 7.043 0.019 1 380 695 38 HIS HE1 H 7.981 0.012 1 381 695 38 HIS C C 178.081 0.000 1 382 695 38 HIS CA C 59.057 0.210 1 383 695 38 HIS CB C 29.947 0.145 1 384 695 38 HIS CD2 C 126.987 0.155 1 385 695 38 HIS CE1 C 143.099 10.300 1 386 695 38 HIS N N 119.225 0.074 1 387 695 38 HIS NE2 N 215.137 0.004 1 388 696 39 HIS H H 8.713 0.015 1 389 696 39 HIS HA H 3.654 0.014 1 390 696 39 HIS HB2 H 1.550 0.024 2 391 696 39 HIS HB3 H 2.428 0.009 2 392 696 39 HIS HD2 H 6.860 0.004 1 393 696 39 HIS HE1 H 8.136 0.010 1 394 696 39 HIS C C 175.242 0.000 1 395 696 39 HIS CA C 58.450 0.189 1 396 696 39 HIS CB C 26.113 0.157 1 397 696 39 HIS CD2 C 120.974 0.130 1 398 696 39 HIS CE1 C 136.736 0.010 1 399 696 39 HIS N N 114.471 0.073 1 400 696 39 HIS ND1 N 177.997 0.000 1 401 696 39 HIS NE2 N 177.282 0.036 1 402 697 40 HIS H H 6.789 0.021 1 403 697 40 HIS HA H 4.143 0.013 1 404 697 40 HIS HB2 H 2.957 0.014 2 405 697 40 HIS HB3 H 3.151 0.012 2 406 697 40 HIS HD2 H 7.222 0.010 1 407 697 40 HIS HE1 H 8.187 0.031 1 408 697 40 HIS C C 175.754 0.000 1 409 697 40 HIS CA C 58.204 0.183 1 410 697 40 HIS CB C 30.219 0.166 1 411 697 40 HIS CD2 C 120.418 0.157 1 412 697 40 HIS CE1 C 138.378 0.006 1 413 697 40 HIS N N 114.645 0.020 1 414 697 40 HIS NE2 N 174.935 0.017 1 415 698 41 ILE H H 7.218 0.011 1 416 698 41 ILE HA H 4.482 0.009 1 417 698 41 ILE HB H 2.123 0.005 1 418 698 41 ILE HG12 H 1.268 0.017 2 419 698 41 ILE HG13 H 1.361 0.011 2 420 698 41 ILE HG2 H 0.947 0.015 1 421 698 41 ILE HD1 H 1.109 0.006 1 422 698 41 ILE C C 175.335 0.000 1 423 698 41 ILE CA C 60.539 0.224 1 424 698 41 ILE CB C 40.093 0.135 1 425 698 41 ILE CG1 C 27.207 0.154 1 426 698 41 ILE CG2 C 18.447 0.154 1 427 698 41 ILE CD1 C 14.517 0.125 1 428 698 41 ILE N N 111.185 0.076 1 429 699 42 CYS H H 7.171 0.009 1 430 699 42 CYS HA H 3.765 0.013 1 431 699 42 CYS HB2 H 1.900 0.006 2 432 699 42 CYS HB3 H 2.476 0.009 2 433 699 42 CYS C C 176.115 0.000 1 434 699 42 CYS CA C 61.934 0.175 1 435 699 42 CYS CB C 29.542 0.150 1 436 699 42 CYS N N 126.040 0.057 1 437 700 43 GLY H H 8.329 0.011 1 438 700 43 GLY HA2 H 4.032 0.053 2 439 700 43 GLY HA3 H 4.185 0.010 2 440 700 43 GLY C C 174.766 0.000 1 441 700 43 GLY CA C 45.957 0.208 1 442 700 43 GLY N N 113.993 0.119 1 443 701 44 GLN H H 8.121 0.010 1 444 701 44 GLN HA H 4.411 0.039 1 445 701 44 GLN HB2 H 2.053 0.005 2 446 701 44 GLN HB3 H 2.199 0.020 2 447 701 44 GLN HG2 H 2.428 0.012 2 448 701 44 GLN C C 176.561 0.000 1 449 701 44 GLN CA C 56.251 0.252 1 450 701 44 GLN CB C 29.797 0.150 1 451 701 44 GLN CG C 34.153 0.094 1 452 701 44 GLN N N 119.450 0.071 1 453 702 45 THR H H 8.178 0.010 1 454 702 45 THR HA H 4.406 0.021 1 455 702 45 THR HB H 4.331 0.009 1 456 702 45 THR HG2 H 1.312 0.016 1 457 702 45 THR C C 174.734 0.000 1 458 702 45 THR CA C 62.642 0.264 1 459 702 45 THR CB C 69.631 0.162 1 460 702 45 THR CG2 C 21.731 0.171 1 461 702 45 THR N N 115.110 0.0641 1 462 703 46 LEU H H 8.173 0.010 1 463 703 46 LEU HA H 4.435 0.013 1 464 703 46 LEU HB2 H 1.694 0.005 2 465 703 46 LEU HG H 1.676 0.015 1 466 703 46 LEU HD1 H 0.973 0.007 2 467 703 46 LEU HD2 H 1.014 0.005 2 468 703 46 LEU C C 177.291 0.000 1 469 703 46 LEU CA C 55.624 0.212 1 470 703 46 LEU CB C 42.659 0.182 1 471 703 46 LEU CG C 27.368 0.208 1 472 703 46 LEU CD1 C 25.152 0.170 2 473 703 46 LEU CD2 C 24.825 0.184 2 474 703 46 LEU N N 124.572 0.067 1 475 704 47 GLN H H 8.266 0.006 1 476 704 47 GLN HA H 4.388 0.008 1 477 704 47 GLN HB2 H 1.798 0.000 2 478 704 47 GLN HB3 H 1.905 0.000 2 479 704 47 GLN HG2 H 2.445 0.000 2 480 704 47 GLN C C 175.708 0.000 1 481 704 47 GLN CA C 56.162 0.238 1 482 704 47 GLN CB C 29.842 0.211 1 483 704 47 GLN CG C 34.206 0.167 1 484 704 47 GLN N N 121.097 0.038 1 485 705 48 ALA H H 8.223 0.015 1 486 705 48 ALA HA H 4.376 0.010 1 487 705 48 ALA HB H 1.458 0.008 1 488 705 48 ALA C C 177.584 0.000 1 489 705 48 ALA CA C 52.748 0.179 1 490 705 48 ALA CB C 19.513 0.182 1 491 705 48 ALA N N 125.078 0.074 1 492 706 49 GLN H H 8.278 0.011 1 493 706 49 GLN HA H 4.467 0.022 1 494 706 49 GLN HB2 H 2.081 0.000 2 495 706 49 GLN HB3 H 2.182 0.000 2 496 706 49 GLN HG2 H 2.398 0.000 2 497 706 49 GLN C C 175.198 0.000 1 498 706 49 GLN CA C 56.238 0.221 1 499 706 49 GLN CB C 30.008 0.203 1 500 706 49 GLN CG C 34.195 0.157 1 501 706 49 GLN N N 120.034 0.072 1 502 707 50 GLN H H 7.982 0.010 1 503 707 50 GLN HA H 4.243 0.003 1 504 707 50 GLN HB2 H 2.005 0.008 2 505 707 50 GLN HB3 H 2.186 0.003 2 506 707 50 GLN HG2 H 2.362 0.003 2 507 707 50 GLN CA C 57.554 0.074 1 508 707 50 GLN CB C 30.519 0.106 1 509 707 50 GLN CG C 34.497 0.054 1 510 707 50 GLN N N 126.838 0.055 1 stop_ save_