data_18004 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and functional analysis of the DEAF-1 and BS69 MYND domains ; _BMRB_accession_number 18004 _BMRB_flat_file_name bmr18004.str _Entry_type original _Submission_date 2011-10-18 _Accession_date 2011-10-18 _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 Kateb F. . . 2 Perrin H. . . 3 Tripsianes Kostantinos . . 4 Zou P. . . 5 Spadaccini R. . . 6 Bottomley M. . . 7 Bepperling A. . . 8 Ansieau S. . . 9 Sattler M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 258 "13C chemical shifts" 179 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18005 'Molecular System' 18006 'Molecular System' 18007 'Molecular System' 18008 'Molecular System' stop_ _Original_release_date 2012-11-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional analysis of the DEAF-1 and BS69 MYND domains' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kateb F. . . 2 Perrin H. . . 3 Tripsianes Kostantinos . . 4 Zou P. . . 5 Spadaccini R. . . 6 Bottomley M. . . 7 Bepperling A. . . 8 Ansieau S. . . 9 Sattler M. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular biology' _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 'Structural and functional analysis of the DEAF-1 and BS69 MYND domains' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DEFORMED EPIDERMAL AUTOREGULATORY FACTOR 1 HOMOLO' $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO 'ZINC ION' $ZN 'ZINC ION' $ZN stop_ _System_molecular_weight 5393.6034 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO _Molecular_mass 5262.8434 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GAMEQSCVNCGREAMSECTG CHKVNYCSTFCQRKDWKDHQ HICGQSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 498 GLY 2 499 ALA 3 500 MET 4 501 GLU 5 502 GLN 6 503 SER 7 504 CYS 8 505 VAL 9 506 ASN 10 507 CYS 11 508 GLY 12 509 ARG 13 510 GLU 14 511 ALA 15 512 MET 16 513 SER 17 514 GLU 18 515 CYS 19 516 THR 20 517 GLY 21 518 CYS 22 519 HIS 23 520 LYS 24 521 VAL 25 522 ASN 26 523 TYR 27 524 CYS 28 525 SER 29 526 THR 30 527 PHE 31 528 CYS 32 529 GLN 33 530 ARG 34 531 LYS 35 532 ASP 36 533 TRP 37 534 LYS 38 535 ASP 39 536 HIS 40 537 GLN 41 538 HIS 42 539 ILE 43 540 CYS 44 541 GLY 45 542 GLN 46 543 SER 47 544 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2JW6 "Solution Structure Of The Deaf1 Mynd Domain" 93.62 52 100.00 100.00 1.97e-23 PDB 4A24 "Structural And Functional Analysis Of The Deaf-1 And Bs69 Mynd Domains" 100.00 47 100.00 100.00 1.23e-25 DBJ BAD93068 "suppressin variant [Homo sapiens]" 70.21 348 96.97 96.97 3.03e-15 DBJ BAE27251 "unnamed protein product [Mus musculus]" 93.62 566 97.73 100.00 9.81e-25 DBJ BAF82562 "unnamed protein product [Homo sapiens]" 93.62 497 100.00 100.00 2.84e-25 DBJ BAF84072 "unnamed protein product [Homo sapiens]" 93.62 565 100.00 100.00 2.58e-25 DBJ BAH24132 "deformed epidermal autoregulatory factor 1 [synthetic construct]" 93.62 497 100.00 100.00 2.84e-25 GB AAB62704 "suppressin [Homo sapiens]" 93.62 497 97.73 97.73 1.78e-24 GB AAC25716 "suppressin [Homo sapiens]" 93.62 497 100.00 100.00 3.24e-25 GB AAC25719 "suppressin [Homo sapiens]" 93.62 497 100.00 100.00 2.64e-25 GB AAC79676 "nuclear DEAF-1 related transcriptional regulator protein [Homo sapiens]" 93.62 565 100.00 100.00 2.58e-25 GB AAC79677 "nuclear DEAF-1 related transcriptional regulator protein 8 [Homo sapiens]" 93.62 551 100.00 100.00 3.33e-25 REF NP_001008974 "deformed epidermal autoregulatory factor 1 homolog [Pan troglodytes]" 93.62 565 97.73 100.00 7.81e-25 REF NP_001269001 "deformed epidermal autoregulatory factor 1 homolog isoform 2 precursor [Mus musculus]" 93.62 311 97.73 100.00 5.01e-24 REF NP_058570 "deformed epidermal autoregulatory factor 1 homolog isoform 1 [Mus musculus]" 93.62 566 97.73 100.00 9.81e-25 REF NP_066288 "deformed epidermal autoregulatory factor 1 homolog isoform a [Homo sapiens]" 93.62 565 100.00 100.00 2.58e-25 REF NP_113989 "deformed epidermal autoregulatory factor 1 homolog [Rattus norvegicus]" 93.62 565 97.73 100.00 9.75e-25 SP O75398 "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" 93.62 565 100.00 100.00 2.58e-25 SP O77562 "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" 93.62 565 97.73 100.00 7.81e-25 SP O88450 "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" 93.62 565 97.73 100.00 9.75e-25 SP Q9Z1T5 "RecName: Full=Deformed epidermal autoregulatory factor 1 homolog; AltName: Full=Nuclear DEAF-1-related transcriptional regulato" 93.62 566 97.73 100.00 9.81e-25 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 Oct 19 10:23:22 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 $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO 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 _Variant _Cell_line _Vector_type _Vector_name $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) 'E. coli BL21 (DE3)' 'E. coli BL21 (DE3)' 'pETMThx(modified from pET24d)' pETMThx-MYND stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 1mmol/l loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DEFORMED_EPIDERMAL_AUTOREGULATORY_FACTOR_1_HOMOLO 1 mM '[U-13C; U-15N]' H2O 10 % 'natural abundance' D2O 90 % 'natural abundance' PO4 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA-CNS _Saveframe_category software _Name ARIA-CNS _Version any loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address AutoDep . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS-ARIA _Saveframe_category software _Name CNS-ARIA _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'DISTANCE RESTRAINTS DERIVED FROM FROM TALOS BASED ON SECONDARY CHEMICAL SHIFTS, AND RDC RESTRAINTS WERE APPLIED FOR A WATER REFINEMENT CALCULATION USING A SIMULATED ANNEALING PROTOCOL IN CNS. THE ZINC COORDINATION GEOMETRY WAS DEFINED AND MAINTAINED BY DISTANCE AND ANGLE RESTRAINTS.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version any loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(aliphatic_carbons)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aliphatic carbons)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(aromatic_carbons)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aromatic carbons)' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(ALIPHATIC_CARBONS)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (ALIPHATIC CARBONS)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(AROMATIC_CARBONS)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (AROMATIC CARBONS)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [295], pressure [1], ionStrength [100.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 295.000 . 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 0.0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0.0 internal 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4a24/ebi/MYNDcs_9.bmrb.csh' loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY (aliphatic carbons)' '3D 1H-13C NOESY (aromatic carbons)' 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 'DEFORMED EPIDERMAL AUTOREGULATORY FACTOR 1 HOMOLO' _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 1 499 2 ALA CA C 52.773 0.063 1 2 499 2 ALA HA H 4.348 0.020 1 3 499 2 ALA CB C 19.362 0.200 1 4 499 2 ALA HB H 1.396 0.030 1 5 499 2 ALA C C 177.969 0.200 1 6 500 3 MET N N 119.235 0.200 1 7 500 3 MET H H 8.517 0.008 1 8 500 3 MET CA C 55.539 0.060 1 9 500 3 MET HA H 4.434 0.014 1 10 500 3 MET CB C 32.690 0.099 1 11 500 3 MET HB2 H 2.100 0.020 2 12 500 3 MET HB3 H 2.029 0.020 2 13 500 3 MET CG C 32.115 0.052 1 14 500 3 MET HG2 H 2.603 0.020 2 15 500 3 MET HG3 H 2.534 0.020 2 16 500 3 MET C C 176.311 0.200 1 17 501 4 GLU N N 121.554 0.015 1 18 501 4 GLU H H 8.504 0.015 1 19 501 4 GLU CA C 57.174 0.200 1 20 501 4 GLU HA H 4.273 0.020 1 21 501 4 GLU CB C 29.854 0.200 1 22 501 4 GLU HB2 H 1.962 0.020 1 23 501 4 GLU HB3 H 1.962 0.020 1 24 501 4 GLU CG C 35.974 0.425 1 25 501 4 GLU HG2 H 2.286 0.030 1 26 501 4 GLU HG3 H 2.286 0.030 1 27 501 4 GLU C C 176.436 0.200 1 28 502 5 GLN N N 120.273 0.023 1 29 502 5 GLN H H 8.275 0.020 1 30 502 5 GLN CA C 55.153 0.200 1 31 502 5 GLN HA H 4.418 0.018 1 32 502 5 GLN CB C 29.583 0.150 1 33 502 5 GLN HB2 H 1.863 0.008 2 34 502 5 GLN HB3 H 2.046 0.005 2 35 502 5 GLN CG C 33.837 0.027 1 36 502 5 GLN HG2 H 2.313 0.004 1 37 502 5 GLN HG3 H 2.313 0.004 1 38 502 5 GLN NE2 N 112.132 0.060 1 39 502 5 GLN HE21 H 6.835 0.020 1 40 502 5 GLN HE22 H 7.496 0.020 1 41 502 5 GLN C C 175.403 0.200 1 42 503 6 SER N N 116.478 0.008 1 43 503 6 SER H H 8.229 0.006 1 44 503 6 SER CA C 57.034 0.009 1 45 503 6 SER HA H 4.625 0.005 1 46 503 6 SER CB C 65.197 0.033 1 47 503 6 SER HB2 H 3.503 0.020 2 48 503 6 SER HB3 H 3.470 0.002 2 49 503 6 SER C C 172.415 0.200 1 50 504 7 CYS N N 124.055 0.007 1 51 504 7 CYS H H 9.393 0.012 1 52 504 7 CYS CA C 58.679 0.057 1 53 504 7 CYS HA H 4.148 0.022 1 54 504 7 CYS CB C 30.583 0.078 1 55 504 7 CYS HB2 H 3.385 0.004 2 56 504 7 CYS HB3 H 2.702 0.009 2 57 504 7 CYS C C 178.689 0.200 1 58 505 8 VAL N N 129.107 0.036 1 59 505 8 VAL H H 8.296 0.009 1 60 505 8 VAL CA C 64.405 0.240 1 61 505 8 VAL HA H 4.114 0.002 1 62 505 8 VAL CB C 31.991 0.223 1 63 505 8 VAL HB H 2.337 0.001 1 64 505 8 VAL CG1 C 21.950 0.070 1 65 505 8 VAL HG1 H 1.031 0.013 2 66 505 8 VAL CG2 C 21.473 0.200 1 67 505 8 VAL HG2 H 1.039 0.020 2 68 505 8 VAL C C 175.137 0.200 1 69 506 9 ASN N N 120.648 0.047 1 70 506 9 ASN H H 8.968 0.023 1 71 506 9 ASN CA C 56.288 0.132 1 72 506 9 ASN HA H 5.122 0.019 1 73 506 9 ASN CB C 41.147 0.185 1 74 506 9 ASN HB2 H 3.588 0.020 2 75 506 9 ASN HB3 H 2.486 0.016 2 76 506 9 ASN ND2 N 119.776 0.029 1 77 506 9 ASN HD21 H 9.046 0.010 1 78 506 9 ASN HD22 H 6.845 0.010 1 79 506 9 ASN C C 174.965 0.200 1 80 507 10 CYS N N 113.921 0.085 1 81 507 10 CYS H H 7.794 0.021 1 82 507 10 CYS CA C 58.809 0.047 1 83 507 10 CYS HA H 5.231 0.025 1 84 507 10 CYS CB C 34.123 0.104 1 85 507 10 CYS HB2 H 3.204 0.004 2 86 507 10 CYS HB3 H 2.522 0.011 2 87 507 10 CYS C C 175.732 0.200 1 88 508 11 GLY N N 113.399 0.030 1 89 508 11 GLY H H 8.060 0.020 1 90 508 11 GLY CA C 45.948 0.200 1 91 508 11 GLY HA2 H 3.347 0.020 1 92 508 11 GLY HA3 H 3.347 0.020 1 93 508 11 GLY C C 173.667 0.200 1 94 509 12 ARG N N 121.626 0.038 1 95 509 12 ARG H H 8.093 0.011 1 96 509 12 ARG CA C 56.594 0.035 1 97 509 12 ARG HA H 4.323 0.014 1 98 509 12 ARG CB C 30.843 0.287 1 99 509 12 ARG HB2 H 1.930 0.020 2 100 509 12 ARG HB3 H 1.743 0.005 2 101 509 12 ARG CG C 29.433 0.126 1 102 509 12 ARG HG2 H 1.581 0.005 1 103 509 12 ARG HG3 H 1.581 0.005 1 104 509 12 ARG CD C 43.148 0.105 1 105 509 12 ARG HD2 H 3.205 0.011 1 106 509 12 ARG HD3 H 3.205 0.011 1 107 509 12 ARG C C 174.965 0.200 1 108 510 13 GLU N N 120.416 0.012 1 109 510 13 GLU H H 8.523 0.029 1 110 510 13 GLU CA C 58.562 0.165 1 111 510 13 GLU HA H 4.045 0.034 1 112 510 13 GLU CB C 29.730 0.199 1 113 510 13 GLU HB2 H 1.914 0.020 2 114 510 13 GLU HB3 H 1.968 0.020 2 115 510 13 GLU CG C 36.288 0.149 1 116 510 13 GLU HG2 H 2.317 0.016 1 117 510 13 GLU HG3 H 2.317 0.016 1 118 510 13 GLU C C 175.810 0.200 1 119 511 14 ALA N N 124.181 0.129 1 120 511 14 ALA H H 8.102 0.025 1 121 511 14 ALA CA C 51.782 0.114 1 122 511 14 ALA HA H 4.103 0.005 1 123 511 14 ALA CB C 21.426 0.088 1 124 511 14 ALA HB H 0.990 0.021 1 125 512 15 MET N N 117.496 0.013 1 126 512 15 MET H H 8.436 0.030 1 127 512 15 MET HA H 4.741 0.018 1 128 512 15 MET CB C 34.429 0.098 1 129 512 15 MET HB2 H 2.182 0.005 2 130 512 15 MET HB3 H 1.984 0.001 2 131 512 15 MET CG C 32.319 0.161 1 132 512 15 MET HG2 H 2.671 0.003 2 133 512 15 MET HG3 H 2.485 0.020 2 134 512 15 MET C C 175.669 0.200 1 135 513 16 SER N N 114.843 0.013 1 136 513 16 SER H H 8.087 0.029 1 137 513 16 SER CA C 57.913 0.200 1 138 513 16 SER HA H 4.811 0.020 1 139 513 16 SER CB C 64.724 0.044 1 140 513 16 SER HB2 H 3.890 0.020 1 141 513 16 SER HB3 H 3.890 0.020 1 142 513 16 SER C C 172.916 0.200 1 143 514 17 GLU N N 122.735 0.019 1 144 514 17 GLU H H 8.502 0.006 1 145 514 17 GLU CA C 54.625 0.080 1 146 514 17 GLU HA H 5.034 0.016 1 147 514 17 GLU CB C 32.746 0.032 1 148 514 17 GLU HB2 H 1.928 0.020 1 149 514 17 GLU HB3 H 1.928 0.020 1 150 514 17 GLU CG C 35.582 0.121 1 151 514 17 GLU HG2 H 2.278 0.020 2 152 514 17 GLU HG3 H 2.101 0.020 2 153 514 17 GLU C C 176.702 0.200 1 154 515 18 CYS N N 122.708 0.023 1 155 515 18 CYS H H 8.170 0.035 1 156 515 18 CYS CA C 60.292 0.144 1 157 515 18 CYS HA H 4.426 0.020 1 158 515 18 CYS CB C 30.453 0.042 1 159 515 18 CYS HB2 H 3.203 0.006 2 160 515 18 CYS HB3 H 2.865 0.021 2 161 515 18 CYS C C 177.594 0.200 1 162 516 19 THR N N 123.260 0.028 1 163 516 19 THR H H 8.750 0.012 1 164 516 19 THR CA C 63.333 0.017 1 165 516 19 THR HA H 3.612 0.009 1 166 516 19 THR CB C 68.416 0.105 1 167 516 19 THR HB H 4.436 0.003 1 168 516 19 THR CG2 C 22.188 0.034 1 169 516 19 THR HG2 H 1.379 0.020 1 170 516 19 THR C C 174.637 0.200 1 171 517 20 GLY N N 113.587 0.018 1 172 517 20 GLY H H 9.108 0.037 1 173 517 20 GLY CA C 46.468 0.130 1 174 517 20 GLY HA2 H 4.008 0.020 2 175 517 20 GLY HA3 H 3.723 0.097 2 176 517 20 GLY C C 174.574 0.200 1 177 518 21 CYS N N 114.239 0.018 1 178 518 21 CYS H H 7.162 0.023 1 179 518 21 CYS CA C 57.575 0.072 1 180 518 21 CYS HA H 5.048 0.022 1 181 518 21 CYS CB C 33.559 0.055 1 182 518 21 CYS HB2 H 3.695 0.003 2 183 518 21 CYS HB3 H 3.154 0.027 2 184 518 21 CYS C C 175.137 0.200 1 185 519 22 HIS N N 117.387 0.028 1 186 519 22 HIS H H 8.294 0.022 1 187 519 22 HIS CA C 57.746 0.266 1 188 519 22 HIS HA H 4.266 0.020 1 189 519 22 HIS CB C 26.357 0.137 1 190 519 22 HIS HB2 H 3.590 0.020 2 191 519 22 HIS HB3 H 3.470 0.007 2 192 519 22 HIS CD2 C 120.466 0.152 1 193 519 22 HIS CE1 C 136.084 0.034 1 194 519 22 HIS HD2 H 7.174 0.003 1 195 519 22 HIS HE1 H 8.604 0.053 1 196 519 22 HIS C C 174.668 0.200 1 197 520 23 LYS N N 117.260 0.032 1 198 520 23 LYS H H 8.738 0.020 1 199 520 23 LYS CA C 57.042 0.259 1 200 520 23 LYS HA H 4.687 0.013 1 201 520 23 LYS CB C 35.594 0.198 1 202 520 23 LYS HB2 H 2.146 0.009 1 203 520 23 LYS HB3 H 2.146 0.009 1 204 520 23 LYS CG C 25.380 0.112 1 205 520 23 LYS HG2 H 1.687 0.020 2 206 520 23 LYS HG3 H 1.544 0.003 2 207 520 23 LYS CD C 29.296 0.200 1 208 520 23 LYS HD2 H 1.762 0.023 1 209 520 23 LYS HD3 H 1.762 0.023 1 210 520 23 LYS HE2 H 3.122 0.024 1 211 520 23 LYS HE3 H 3.122 0.024 1 212 520 23 LYS C C 176.358 0.200 1 213 521 24 VAL N N 110.076 0.009 1 214 521 24 VAL H H 7.016 0.012 1 215 521 24 VAL CA C 58.988 0.121 1 216 521 24 VAL HA H 4.477 0.014 1 217 521 24 VAL CB C 35.506 0.012 1 218 521 24 VAL HB H 1.735 0.005 1 219 521 24 VAL CG1 C 19.890 0.061 1 220 521 24 VAL HG1 H 0.402 0.016 2 221 521 24 VAL CG2 C 21.715 0.022 1 222 521 24 VAL HG2 H 0.856 0.003 2 223 521 24 VAL C C 172.869 0.200 1 224 522 25 ASN N N 119.404 0.046 1 225 522 25 ASN H H 8.032 0.025 1 226 522 25 ASN CA C 51.904 0.147 1 227 522 25 ASN HA H 5.252 0.004 1 228 522 25 ASN CB C 42.135 0.084 1 229 522 25 ASN HB2 H 2.254 0.020 2 230 522 25 ASN HB3 H 2.160 0.020 2 231 522 25 ASN ND2 N 111.843 0.021 1 232 522 25 ASN HD21 H 7.087 0.032 1 233 522 25 ASN HD22 H 6.842 0.006 1 234 522 25 ASN C C 172.337 0.200 1 235 523 26 TYR N N 114.109 0.068 1 236 523 26 TYR H H 8.430 0.020 1 237 523 26 TYR CA C 56.300 0.041 1 238 523 26 TYR HA H 6.181 0.018 1 239 523 26 TYR CB C 43.843 0.038 1 240 523 26 TYR HB2 H 3.276 0.003 2 241 523 26 TYR HB3 H 2.530 0.003 2 242 523 26 TYR CD1 C 132.520 0.137 3 243 523 26 TYR HD1 H 7.336 0.020 3 244 523 26 TYR CE1 C 119.382 0.152 3 245 523 26 TYR HE1 H 6.629 0.020 3 246 523 26 TYR CE2 C 118.379 0.161 3 247 523 26 TYR HE2 H 6.326 0.020 3 248 523 26 TYR CD2 C 132.867 0.355 3 249 523 26 TYR HD2 H 6.690 0.020 3 250 523 26 TYR C C 176.796 0.200 1 251 524 27 CYS N N 119.397 0.036 1 252 524 27 CYS H H 9.694 0.019 1 253 524 27 CYS CA C 59.726 0.200 1 254 524 27 CYS HA H 4.796 0.002 1 255 524 27 CYS CB C 31.425 0.116 1 256 524 27 CYS HB2 H 3.284 0.020 2 257 524 27 CYS HB3 H 2.754 0.020 2 258 524 27 CYS C C 175.122 0.200 1 259 525 28 SER N N 113.659 0.042 1 260 525 28 SER H H 7.409 0.028 1 261 525 28 SER HA H 4.851 0.014 1 262 525 28 SER CB C 64.733 0.095 1 263 525 28 SER HB2 H 4.398 0.002 2 264 525 28 SER HB3 H 4.254 0.020 2 265 525 28 SER C C 174.292 0.200 1 266 526 29 THR N N 116.436 0.200 1 267 526 29 THR H H 8.985 0.020 1 268 526 29 THR CA C 65.398 0.200 1 269 526 29 THR HA H 4.056 0.002 1 270 526 29 THR CB C 68.350 0.163 1 271 526 29 THR HB H 4.135 0.020 1 272 526 29 THR CG2 C 22.221 0.200 1 273 526 29 THR HG2 H 1.285 0.015 1 274 526 29 THR C C 176.295 0.200 1 275 527 30 PHE N N 122.691 0.016 1 276 527 30 PHE H H 8.482 0.018 1 277 527 30 PHE CA C 62.255 0.019 1 278 527 30 PHE HA H 3.868 0.020 1 279 527 30 PHE CB C 39.057 0.042 1 280 527 30 PHE HB2 H 3.166 0.016 1 281 527 30 PHE HB3 H 3.166 0.016 1 282 527 30 PHE CD1 C 132.298 0.045 3 283 527 30 PHE HD1 H 7.113 0.020 3 284 527 30 PHE CE1 C 130.895 0.012 3 285 527 30 PHE HE1 H 7.189 0.002 3 286 527 30 PHE CE2 C 130.895 0.012 3 287 527 30 PHE HE2 H 7.189 0.002 3 288 527 30 PHE CD2 C 132.298 0.045 3 289 527 30 PHE HD2 H 7.113 0.020 3 290 527 30 PHE C C 178.767 0.200 1 291 528 31 CYS N N 119.211 0.068 1 292 528 31 CYS H H 7.956 0.011 1 293 528 31 CYS CA C 65.567 0.085 1 294 528 31 CYS HA H 4.097 0.007 1 295 528 31 CYS CB C 31.561 0.044 1 296 528 31 CYS HB2 H 3.110 0.020 2 297 528 31 CYS HB3 H 2.964 0.005 2 298 528 31 CYS C C 176.201 0.200 1 299 529 32 GLN N N 119.332 0.016 1 300 529 32 GLN H H 7.443 0.029 1 301 529 32 GLN CA C 58.786 0.128 1 302 529 32 GLN HA H 1.916 0.003 1 303 529 32 GLN CB C 27.905 0.080 1 304 529 32 GLN HB2 H 1.976 0.008 2 305 529 32 GLN HB3 H 1.308 0.016 2 306 529 32 GLN CG C 32.623 0.052 1 307 529 32 GLN HG2 H 1.910 0.020 2 308 529 32 GLN HG3 H 2.013 0.001 2 309 529 32 GLN NE2 N 110.986 0.027 1 310 529 32 GLN HE21 H 6.787 0.004 1 311 529 32 GLN HE22 H 7.677 0.001 1 312 529 32 GLN C C 178.548 0.200 1 313 530 33 ARG N N 118.348 0.014 1 314 530 33 ARG H H 8.293 0.015 1 315 530 33 ARG CA C 58.788 0.039 1 316 530 33 ARG HA H 3.900 0.004 1 317 530 33 ARG CB C 29.699 0.024 1 318 530 33 ARG HB2 H 1.693 0.020 1 319 530 33 ARG HB3 H 1.693 0.020 1 320 530 33 ARG CG C 27.264 0.100 1 321 530 33 ARG HG2 H 1.672 0.020 2 322 530 33 ARG HG3 H 1.475 0.020 2 323 530 33 ARG CD C 43.213 0.071 1 324 530 33 ARG HD2 H 3.030 0.002 1 325 530 33 ARG HD3 H 3.030 0.002 1 326 530 33 ARG C C 179.284 0.200 1 327 531 34 LYS N N 122.201 0.024 1 328 531 34 LYS H H 8.274 0.020 1 329 531 34 LYS CA C 58.478 0.130 1 330 531 34 LYS HA H 4.014 0.018 1 331 531 34 LYS CB C 32.188 0.015 1 332 531 34 LYS HB2 H 1.925 0.020 2 333 531 34 LYS HB3 H 1.739 0.020 2 334 531 34 LYS CG C 24.399 0.094 1 335 531 34 LYS HG2 H 1.665 0.006 2 336 531 34 LYS HG3 H 1.824 0.021 2 337 531 34 LYS CD C 28.876 0.200 1 338 531 34 LYS HD2 H 1.942 0.020 1 339 531 34 LYS HD3 H 1.942 0.020 1 340 531 34 LYS CE C 43.003 0.062 1 341 531 34 LYS HE2 H 3.248 0.006 2 342 531 34 LYS HE3 H 3.376 0.011 2 343 531 34 LYS C C 179.143 0.200 1 344 532 35 ASP N N 115.218 0.026 1 345 532 35 ASP H H 7.958 0.023 1 346 532 35 ASP CA C 55.127 0.225 1 347 532 35 ASP HA H 4.931 0.020 1 348 532 35 ASP CB C 43.692 0.083 1 349 532 35 ASP HB2 H 2.831 0.020 2 350 532 35 ASP HB3 H 2.627 0.020 2 351 532 35 ASP C C 176.733 0.200 1 352 533 36 TRP N N 120.648 0.026 1 353 533 36 TRP H H 7.687 0.010 1 354 533 36 TRP CA C 60.231 0.200 1 355 533 36 TRP HA H 4.763 0.020 1 356 533 36 TRP CB C 29.988 0.204 1 357 533 36 TRP HB2 H 3.551 0.020 2 358 533 36 TRP HB3 H 3.275 0.020 2 359 533 36 TRP CD1 C 127.130 0.068 1 360 533 36 TRP CE3 C 121.512 0.025 1 361 533 36 TRP NE1 N 128.524 0.016 1 362 533 36 TRP HD1 H 7.153 0.017 1 363 533 36 TRP HE3 H 8.098 0.020 1 364 533 36 TRP CZ3 C 121.869 0.200 1 365 533 36 TRP CZ2 C 115.033 0.046 1 366 533 36 TRP HE1 H 9.997 0.024 1 367 533 36 TRP HZ3 H 7.334 0.020 1 368 533 36 TRP CH2 C 124.664 0.182 1 369 533 36 TRP HZ2 H 7.455 0.003 1 370 533 36 TRP HH2 H 7.272 0.020 1 371 533 36 TRP C C 176.342 0.200 1 372 534 37 LYS N N 116.586 0.027 1 373 534 37 LYS H H 7.751 0.025 1 374 534 37 LYS CA C 59.829 0.020 1 375 534 37 LYS HA H 3.797 0.003 1 376 534 37 LYS CB C 31.605 0.063 1 377 534 37 LYS HB2 H 1.972 0.020 2 378 534 37 LYS HB3 H 1.930 0.020 2 379 534 37 LYS CG C 24.253 0.177 1 380 534 37 LYS HG2 H 1.526 0.004 1 381 534 37 LYS HG3 H 1.526 0.004 1 382 534 37 LYS CD C 29.335 0.053 1 383 534 37 LYS HD2 H 1.775 0.020 1 384 534 37 LYS HD3 H 1.775 0.020 1 385 534 37 LYS CE C 42.329 0.200 1 386 534 37 LYS HE2 H 3.125 0.012 1 387 534 37 LYS HE3 H 3.125 0.012 1 388 534 37 LYS C C 177.453 0.200 1 389 535 38 ASP N N 115.993 0.020 1 390 535 38 ASP H H 7.593 0.005 1 391 535 38 ASP CA C 55.901 0.200 1 392 535 38 ASP HA H 4.888 0.004 1 393 535 38 ASP CB C 42.545 0.117 1 394 535 38 ASP HB2 H 2.810 0.020 2 395 535 38 ASP HB3 H 2.753 0.001 2 396 535 38 ASP C C 178.361 0.200 1 397 536 39 HIS N N 121.474 0.021 1 398 536 39 HIS H H 9.321 0.018 1 399 536 39 HIS CA C 58.956 0.099 1 400 536 39 HIS HA H 4.204 0.028 1 401 536 39 HIS CB C 29.357 0.043 1 402 536 39 HIS HB2 H 3.498 0.020 2 403 536 39 HIS HB3 H 3.087 0.016 2 404 536 39 HIS CD2 C 120.466 0.152 1 405 536 39 HIS CE1 C 139.369 0.075 1 406 536 39 HIS HD2 H 7.171 0.020 1 407 536 39 HIS HE1 H 7.881 0.004 1 408 536 39 HIS C C 176.655 0.200 1 409 537 40 GLN N N 114.780 0.028 1 410 537 40 GLN H H 8.133 0.023 1 411 537 40 GLN CA C 57.870 0.010 1 412 537 40 GLN HA H 2.883 0.020 1 413 537 40 GLN CB C 27.221 0.057 1 414 537 40 GLN HB2 H 1.015 0.004 2 415 537 40 GLN HB3 H 0.032 0.002 2 416 537 40 GLN CG C 31.898 0.035 1 417 537 40 GLN HG2 H 1.508 0.012 2 418 537 40 GLN HG3 H 0.773 0.020 2 419 537 40 GLN NE2 N 111.669 0.106 1 420 537 40 GLN HE21 H 6.707 0.004 1 421 537 40 GLN HE22 H 6.852 0.007 1 422 537 40 GLN C C 176.076 0.200 1 423 538 41 HIS N N 115.544 0.073 1 424 538 41 HIS H H 6.833 0.020 1 425 538 41 HIS CA C 57.622 0.090 1 426 538 41 HIS HA H 4.367 0.004 1 427 538 41 HIS CB C 30.218 0.174 1 428 538 41 HIS HB2 H 3.222 0.020 2 429 538 41 HIS HB3 H 2.967 0.020 2 430 538 41 HIS CD2 C 120.370 0.081 1 431 538 41 HIS CE1 C 138.652 0.200 1 432 538 41 HIS HD2 H 7.285 0.003 1 433 538 41 HIS HE1 H 7.956 0.020 1 434 538 41 HIS C C 175.576 0.200 1 435 539 42 ILE N N 112.631 0.012 1 436 539 42 ILE H H 7.349 0.019 1 437 539 42 ILE CA C 60.301 0.142 1 438 539 42 ILE HA H 4.421 0.023 1 439 539 42 ILE CB C 39.914 0.017 1 440 539 42 ILE HB H 1.956 0.012 1 441 539 42 ILE CG2 C 17.735 0.042 1 442 539 42 ILE HG2 H 0.850 0.020 1 443 539 42 ILE CG1 C 27.008 0.050 1 444 539 42 ILE HG12 H 1.163 0.020 2 445 539 42 ILE HG13 H 1.055 0.002 2 446 539 42 ILE CD1 C 13.980 0.023 1 447 539 42 ILE HD1 H 0.880 0.075 1 448 539 42 ILE C C 175.372 0.200 1 449 540 43 CYS N N 125.947 0.030 1 450 540 43 CYS H H 7.148 0.003 1 451 540 43 CYS CA C 61.874 0.026 1 452 540 43 CYS HA H 3.798 0.009 1 453 540 43 CYS CB C 29.515 0.039 1 454 540 43 CYS HB2 H 2.580 0.025 2 455 540 43 CYS HB3 H 2.074 0.018 2 456 540 43 CYS C C 176.233 0.200 1 457 541 44 GLY N N 111.807 0.016 1 458 541 44 GLY H H 8.373 0.001 1 459 541 44 GLY CA C 45.632 0.237 1 460 541 44 GLY HA2 H 4.101 0.007 2 461 541 44 GLY HA3 H 4.008 0.007 2 462 541 44 GLY C C 174.684 0.200 1 463 542 45 GLN N N 119.284 0.028 1 464 542 45 GLN H H 8.083 0.012 1 465 542 45 GLN CA C 55.739 0.001 1 466 542 45 GLN HA H 4.441 0.019 1 467 542 45 GLN CB C 29.521 0.034 1 468 542 45 GLN HB2 H 2.039 0.020 2 469 542 45 GLN HB3 H 2.228 0.003 2 470 542 45 GLN CG C 33.781 0.099 1 471 542 45 GLN HG2 H 2.375 0.020 1 472 542 45 GLN HG3 H 2.375 0.020 1 473 542 45 GLN NE2 N 112.662 0.111 1 474 542 45 GLN HE21 H 6.850 0.008 1 475 542 45 GLN HE22 H 7.550 0.020 1 476 542 45 GLN C C 175.951 0.200 1 477 543 46 SER N N 117.440 0.123 1 478 543 46 SER H H 8.422 0.020 1 479 543 46 SER CA C 58.430 0.059 1 480 543 46 SER HA H 4.517 0.002 1 481 543 46 SER CB C 63.961 0.200 1 482 543 46 SER HB2 H 3.936 0.020 1 483 543 46 SER HB3 H 3.936 0.020 1 484 543 46 SER C C 173.244 0.200 1 485 544 47 ALA N N 131.567 0.010 1 486 544 47 ALA H H 8.078 0.020 1 487 544 47 ALA CA C 53.905 0.040 1 488 544 47 ALA HA H 4.170 0.003 1 489 544 47 ALA HB H 1.426 0.020 1 stop_ save_