data_5408 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for DFF-C domain of DFF45/ICAD ; _BMRB_accession_number 5408 _BMRB_flat_file_name bmr5408.str _Entry_type original _Submission_date 2002-07-02 _Accession_date 2002-07-02 _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 Fukushima Kay . . 2 Kikuchi Jun . . 3 Koshiba Seizo . . 4 Kigawa Takanori . . 5 Kuroda Yutaka . . 6 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 163 "13C chemical shifts" 157 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-25 original author . stop_ _Original_release_date 2003-02-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the DFF-C Domain of DFF45/ICAD. A Structural Basis for the Regulation of Apoptotic DNA Fragmentation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22140452 _PubMed_ID 12144788 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fukushima Kay . . 2 Kikuchi Jun . . 3 Koshiba Seizo . . 4 Kigawa Takanori . . 5 Kuroda Yutaka . . 6 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 321 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 317 _Page_last 327 _Year 2002 _Details . loop_ _Keyword apoptosis DFF40/CAD 'chaperone-like activity' 'stable domain' stop_ save_ ################################## # Molecular system description # ################################## save_DFF _Saveframe_category molecular_system _Mol_system_name 'DFF40/DFF45 heterodimer' _Abbreviation_common DFF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DFF45 C-terminal domain' $DFF45_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state heterodimer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details ; The sample of DFF-C used for NMR spectroscopy had the prepeptide sequence GSHM at its N-terminal. These residues were not observed in the NMR spectrum. ; save_ ######################## # Monomeric polymers # ######################## save_DFF45_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA flagmentation factor 45kDa' _Abbreviation_common DFF45 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; TGISRETSSDVALASHILTA LREKQAPELSLSSQDLELVT KEDPKALAVALNWDIKKTET VQEACERELALRLQQTQSLH SLRSISASKASPPGDLQNPK RARQDPT ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLY 3 ILE 4 SER 5 ARG 6 GLU 7 THR 8 SER 9 SER 10 ASP 11 VAL 12 ALA 13 LEU 14 ALA 15 SER 16 HIS 17 ILE 18 LEU 19 THR 20 ALA 21 LEU 22 ARG 23 GLU 24 LYS 25 GLN 26 ALA 27 PRO 28 GLU 29 LEU 30 SER 31 LEU 32 SER 33 SER 34 GLN 35 ASP 36 LEU 37 GLU 38 LEU 39 VAL 40 THR 41 LYS 42 GLU 43 ASP 44 PRO 45 LYS 46 ALA 47 LEU 48 ALA 49 VAL 50 ALA 51 LEU 52 ASN 53 TRP 54 ASP 55 ILE 56 LYS 57 LYS 58 THR 59 GLU 60 THR 61 VAL 62 GLN 63 GLU 64 ALA 65 CYS 66 GLU 67 ARG 68 GLU 69 LEU 70 ALA 71 LEU 72 ARG 73 LEU 74 GLN 75 GLN 76 THR 77 GLN 78 SER 79 LEU 80 HIS 81 SER 82 LEU 83 ARG 84 SER 85 ILE 86 SER 87 ALA 88 SER 89 LYS 90 ALA 91 SER 92 PRO 93 PRO 94 GLY 95 ASP 96 LEU 97 GLN 98 ASN 99 PRO 100 LYS 101 ARG 102 ALA 103 ARG 104 GLN 105 ASP 106 PRO 107 THR 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 1IYR "Nmr Structure Ensemble Of Dff-C Domain" 100.00 111 100.00 100.00 1.28e-67 PDB 1KOY "Nmr Structure Of Dff-C Domain" 57.01 62 100.00 100.00 6.62e-33 DBJ BAD96266 "DNA fragmentation factor, 45kDa, alpha polypeptide isoform 1 variant [Homo sapiens]" 100.00 331 100.00 100.00 4.27e-65 DBJ BAG36122 "unnamed protein product [Homo sapiens]" 100.00 331 100.00 100.00 4.14e-65 DBJ BAJ20745 "DNA fragmentation factor, 45kDa, alpha polypeptide [synthetic construct]" 100.00 331 100.00 100.00 4.14e-65 GB AAC51249 "DNA fragmentation factor-45 [Homo sapiens]" 100.00 331 100.00 100.00 4.14e-65 GB AAH00037 "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" 100.00 331 100.00 100.00 4.14e-65 GB AAH07112 "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" 100.00 331 100.00 100.00 4.14e-65 GB AAH07721 "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" 100.00 331 99.07 99.07 6.19e-64 GB AAP35626 "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" 100.00 331 100.00 100.00 4.14e-65 REF NP_004392 "DNA fragmentation factor subunit alpha isoform 1 [Homo sapiens]" 100.00 331 100.00 100.00 4.14e-65 REF XP_004024685 "PREDICTED: DNA fragmentation factor subunit alpha [Gorilla gorilla gorilla]" 100.00 331 97.20 98.13 2.26e-62 SP O00273 "RecName: Full=DNA fragmentation factor subunit alpha; AltName: Full=DNA fragmentation factor 45 kDa subunit; Short=DFF-45; AltN" 100.00 331 100.00 100.00 4.14e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DFF45_monomer 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_type _Vector_name $DFF45_monomer 'recombinant technology' 'E. coli' Escherichia coli JM109 plasmid pET15-b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DFF45_monomer . mM 0.5 3.0 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_15N_TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _Sample_label . save_ save_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_DFF-C_shift_set _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DFF45 C-terminal domain' _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 THR N N 114.789 0.050 1 2 . 1 THR H H 8.115 0.010 1 3 . 1 THR HA H 4.698 0.010 1 4 . 1 THR CA C 59.741 0.200 1 5 . 1 THR C C 172.655 0.200 1 6 . 2 GLY N N 110.992 0.050 1 7 . 2 GLY H H 8.375 0.010 1 8 . 2 GLY HA2 H 3.891 0.010 2 9 . 2 GLY CA C 42.998 0.200 1 10 . 3 ILE N N 119.382 0.050 1 11 . 3 ILE H H 7.897 0.010 1 12 . 3 ILE HA H 4.133 0.010 1 13 . 3 ILE CA C 58.695 0.200 1 14 . 3 ILE C C 173.993 0.200 1 15 . 4 SER N N 119.664 0.050 1 16 . 4 SER H H 8.337 0.010 1 17 . 4 SER HA H 4.407 0.010 1 18 . 4 SER CA C 55.692 0.200 1 19 . 4 SER C C 172.092 0.200 1 20 . 5 ARG N N 123.108 0.050 1 21 . 5 ARG H H 8.368 0.010 1 22 . 5 ARG HA H 4.288 0.010 1 23 . 5 ARG CA C 53.781 0.200 1 24 . 5 ARG C C 173.879 0.200 1 25 . 6 GLU N N 121.525 0.050 1 26 . 6 GLU H H 8.466 0.010 1 27 . 6 GLU HA H 4.253 0.010 1 28 . 6 GLU CA C 54.550 0.200 1 29 . 6 GLU C C 174.335 0.200 1 30 . 7 THR N N 114.261 0.050 1 31 . 7 THR H H 8.085 0.010 1 32 . 7 THR HA H 4.310 0.010 1 33 . 7 THR CA C 59.365 0.200 1 34 . 7 THR C C 172.170 0.200 1 35 . 8 SER N N 117.780 0.050 1 36 . 8 SER H H 8.286 0.010 1 37 . 8 SER HA H 4.432 0.010 1 38 . 8 SER CA C 56.211 0.200 1 39 . 8 SER C C 172.107 0.200 1 40 . 9 SER N N 117.317 0.050 1 41 . 9 SER H H 8.297 0.010 1 42 . 9 SER HA H 4.405 0.010 1 43 . 9 SER CA C 56.006 0.200 1 44 . 9 SER C C 172.091 0.200 1 45 . 10 ASP N N 121.887 0.050 1 46 . 10 ASP H H 8.221 0.010 1 47 . 10 ASP HA H 4.557 0.010 1 48 . 10 ASP CA C 52.077 0.200 1 49 . 10 ASP C C 171.601 0.200 1 50 . 11 VAL N N 117.501 0.050 1 51 . 11 VAL H H 7.948 0.010 1 52 . 11 VAL HA H 4.138 0.010 1 53 . 11 VAL CA C 59.141 0.200 1 54 . 11 VAL C C 173.202 0.200 1 55 . 12 ALA N N 128.145 0.050 1 56 . 12 ALA H H 8.788 0.010 1 57 . 12 ALA HA H 4.306 0.010 1 58 . 12 ALA CA C 49.576 0.200 1 59 . 12 ALA C C 175.131 0.200 1 60 . 13 LEU N N 118.872 0.050 1 61 . 13 LEU H H 7.240 0.010 1 62 . 13 LEU HA H 4.028 0.010 1 63 . 13 LEU CA C 52.037 0.200 1 64 . 13 LEU C C 173.214 0.200 1 65 . 14 ALA N N 123.090 0.050 1 66 . 14 ALA H H 7.925 0.010 1 67 . 14 ALA HA H 4.101 0.010 1 68 . 14 ALA CA C 49.709 0.200 1 69 . 14 ALA C C 176.703 0.200 1 70 . 15 SER N N 116.519 0.050 1 71 . 15 SER H H 8.730 0.010 1 72 . 15 SER HA H 3.889 0.010 1 73 . 15 SER CA C 59.740 0.200 1 74 . 16 HIS HA H 4.338 0.010 1 75 . 16 HIS CA C 57.213 0.200 1 76 . 16 HIS C C 175.191 0.200 1 77 . 17 ILE N N 122.821 0.050 1 78 . 17 ILE H H 6.718 0.010 1 79 . 17 ILE HA H 3.370 0.010 1 80 . 17 ILE CA C 62.144 0.200 1 81 . 17 ILE C C 174.478 0.200 1 82 . 18 LEU N N 117.780 0.050 1 83 . 18 LEU H H 6.987 0.010 1 84 . 18 LEU HA H 3.609 0.010 1 85 . 18 LEU CA C 55.877 0.200 1 86 . 18 LEU C C 176.345 0.200 1 87 . 19 THR N N 113.325 0.050 1 88 . 19 THR H H 8.260 0.010 1 89 . 19 THR HA H 3.678 0.010 1 90 . 19 THR CA C 64.575 0.200 1 91 . 19 THR C C 172.858 0.200 1 92 . 20 ALA N N 122.949 0.050 1 93 . 20 ALA H H 7.154 0.010 1 94 . 20 ALA HA H 3.974 0.010 1 95 . 20 ALA CA C 53.362 0.200 1 96 . 20 ALA C C 176.938 0.200 1 97 . 21 LEU N N 113.775 0.050 1 98 . 21 LEU H H 7.948 0.010 1 99 . 21 LEU HA H 3.860 0.010 1 100 . 21 LEU CA C 55.128 0.200 1 101 . 21 LEU C C 175.176 0.200 1 102 . 22 ARG N N 113.709 0.050 1 103 . 22 ARG H H 7.821 0.010 1 104 . 22 ARG HA H 4.219 0.010 1 105 . 22 ARG CA C 56.765 0.200 1 106 . 22 ARG C C 176.922 0.200 1 107 . 23 GLU N N 113.921 0.050 1 108 . 23 GLU H H 8.117 0.010 1 109 . 23 GLU HA H 4.357 0.010 1 110 . 23 GLU CA C 55.434 0.200 1 111 . 23 GLU C C 175.378 0.200 1 112 . 24 LYS N N 117.820 0.050 1 113 . 24 LYS H H 7.976 0.010 1 114 . 24 LYS HA H 4.484 0.010 1 115 . 24 LYS CA C 52.789 0.200 1 116 . 24 LYS C C 173.992 0.200 1 117 . 25 GLN N N 121.578 0.050 1 118 . 25 GLN H H 8.409 0.010 1 119 . 25 GLN HA H 4.091 0.010 1 120 . 25 GLN CA C 54.547 0.200 1 121 . 25 GLN C C 173.668 0.200 1 122 . 26 ALA N N 122.380 0.050 1 123 . 26 ALA H H 8.539 0.010 1 124 . 26 ALA HA H 4.630 0.010 1 125 . 26 ALA CA C 48.540 0.200 1 126 . 27 PRO HA H 3.810 0.010 1 127 . 27 PRO CA C 62.553 0.200 1 128 . 27 PRO C C 175.313 0.200 1 129 . 28 GLU N N 119.756 0.050 1 130 . 28 GLU H H 10.715 0.010 1 131 . 28 GLU HA H 4.035 0.010 1 132 . 28 GLU CA C 55.725 0.200 1 133 . 28 GLU C C 173.388 0.200 1 134 . 29 LEU N N 115.822 0.050 1 135 . 29 LEU H H 7.270 0.010 1 136 . 29 LEU HA H 4.048 0.010 1 137 . 29 LEU CA C 53.593 0.200 1 138 . 29 LEU C C 176.400 0.200 1 139 . 30 SER N N 111.464 0.050 1 140 . 30 SER H H 7.673 0.010 1 141 . 30 SER HA H 4.488 0.010 1 142 . 30 SER CA C 56.545 0.200 1 143 . 31 LEU N N 121.745 0.050 1 144 . 31 LEU H H 6.880 0.010 1 145 . 31 LEU HA H 4.624 0.010 1 146 . 31 LEU CA C 51.633 0.200 1 147 . 31 LEU C C 174.646 0.200 1 148 . 32 SER N N 118.904 0.050 1 149 . 32 SER H H 9.513 0.010 1 150 . 32 SER HA H 4.421 0.010 1 151 . 32 SER CA C 55.086 0.200 1 152 . 33 SER N N 119.103 0.050 1 153 . 33 SER H H 9.355 0.010 1 154 . 33 SER HA H 3.767 0.010 1 155 . 33 SER CA C 59.783 0.200 1 156 . 33 SER C C 173.584 0.200 1 157 . 34 GLN N N 120.855 0.050 1 158 . 34 GLN H H 8.467 0.010 1 159 . 34 GLN HA H 4.027 0.010 1 160 . 34 GLN CA C 57.136 0.200 1 161 . 34 GLN C C 175.665 0.200 1 162 . 35 ASP N N 121.838 0.050 1 163 . 35 ASP H H 7.627 0.010 1 164 . 35 ASP HA H 4.420 0.010 1 165 . 35 ASP CA C 55.107 0.200 1 166 . 35 ASP C C 176.184 0.200 1 167 . 36 LEU N N 119.263 0.050 1 168 . 36 LEU H H 8.619 0.010 1 169 . 36 LEU HA H 3.789 0.010 1 170 . 36 LEU CA C 55.681 0.200 1 171 . 36 LEU C C 176.990 0.200 1 172 . 37 GLU N N 118.129 0.050 1 173 . 37 GLU H H 7.775 0.010 1 174 . 37 GLU HA H 3.740 0.010 1 175 . 37 GLU CA C 57.281 0.200 1 176 . 37 GLU C C 176.905 0.200 1 177 . 38 LEU N N 118.230 0.050 1 178 . 38 LEU H H 7.517 0.010 1 179 . 38 LEU HA H 3.889 0.010 1 180 . 38 LEU CA C 55.984 0.200 1 181 . 38 LEU C C 178.046 0.200 1 182 . 39 VAL N N 118.534 0.050 1 183 . 39 VAL H H 8.059 0.010 1 184 . 39 VAL HA H 3.357 0.010 1 185 . 39 VAL CA C 65.280 0.200 1 186 . 39 VAL C C 176.408 0.200 1 187 . 40 THR N N 108.434 0.050 1 188 . 40 THR H H 7.916 0.010 1 189 . 40 THR HA H 3.846 0.010 1 190 . 40 THR CA C 62.858 0.200 1 191 . 40 THR C C 172.784 0.200 1 192 . 41 LYS N N 118.159 0.050 1 193 . 41 LYS H H 7.169 0.010 1 194 . 41 LYS HA H 4.240 0.010 1 195 . 41 LYS CA C 54.105 0.200 1 196 . 41 LYS C C 174.264 0.200 1 197 . 42 GLU N N 120.176 0.050 1 198 . 42 GLU H H 6.915 0.010 1 199 . 42 GLU HA H 4.162 0.010 1 200 . 42 GLU CA C 53.079 0.200 1 201 . 42 GLU C C 173.628 0.200 1 202 . 43 ASP N N 127.586 0.050 1 203 . 43 ASP H H 9.163 0.010 1 204 . 43 ASP HA H 4.709 0.010 1 205 . 43 ASP CA C 49.649 0.200 1 206 . 44 PRO HA H 4.017 0.010 1 207 . 44 PRO CA C 62.811 0.200 1 208 . 44 PRO C C 175.901 0.200 1 209 . 45 LYS N N 115.818 0.050 1 210 . 45 LYS H H 7.952 0.010 1 211 . 45 LYS HA H 3.913 0.010 1 212 . 45 LYS CA C 57.402 0.200 1 213 . 45 LYS C C 176.609 0.200 1 214 . 46 ALA N N 121.154 0.050 1 215 . 46 ALA H H 7.284 0.010 1 216 . 46 ALA HA H 4.080 0.010 1 217 . 46 ALA CA C 51.935 0.200 1 218 . 46 ALA C C 178.479 0.200 1 219 . 47 LEU N N 120.855 0.050 1 220 . 47 LEU H H 8.202 0.010 1 221 . 47 LEU HA H 3.845 0.010 1 222 . 47 LEU CA C 55.021 0.200 1 223 . 47 LEU C C 174.432 0.200 1 224 . 48 ALA N N 120.838 0.050 1 225 . 48 ALA H H 8.359 0.010 1 226 . 48 ALA HA H 3.931 0.010 1 227 . 48 ALA CA C 53.466 0.200 1 228 . 48 ALA C C 178.581 0.200 1 229 . 49 VAL N N 115.822 0.050 1 230 . 49 VAL H H 7.253 0.010 1 231 . 49 VAL HA H 3.711 0.010 1 232 . 49 VAL CA C 63.350 0.200 1 233 . 49 VAL C C 176.939 0.200 1 234 . 50 ALA N N 122.353 0.050 1 235 . 50 ALA H H 7.592 0.010 1 236 . 50 ALA HA H 3.960 0.010 1 237 . 50 ALA CA C 52.409 0.200 1 238 . 50 ALA C C 177.080 0.200 1 239 . 51 LEU N N 115.364 0.050 1 240 . 51 LEU H H 7.516 0.010 1 241 . 51 LEU HA H 3.696 0.010 1 242 . 51 LEU CA C 52.090 0.200 1 243 . 51 LEU C C 173.581 0.200 1 244 . 52 ASN N N 116.822 0.050 1 245 . 52 ASN H H 7.810 0.010 1 246 . 52 ASN HA H 4.286 0.010 1 247 . 52 ASN CA C 51.884 0.200 1 248 . 52 ASN C C 172.458 0.200 1 249 . 53 TRP N N 118.768 0.050 1 250 . 53 TRP H H 8.582 0.010 1 251 . 53 TRP HA H 5.223 0.010 1 252 . 53 TRP CA C 50.566 0.200 1 253 . 53 TRP C C 173.961 0.200 1 254 . 54 ASP N N 116.285 0.050 1 255 . 54 ASP H H 8.022 0.010 1 256 . 54 ASP HA H 4.726 0.010 1 257 . 54 ASP CA C 50.815 0.200 1 258 . 54 ASP C C 176.102 0.200 1 259 . 55 ILE N N 124.113 0.050 1 260 . 55 ILE H H 8.776 0.010 1 261 . 55 ILE HA H 3.783 0.010 1 262 . 55 ILE CA C 61.450 0.200 1 263 . 55 ILE C C 174.068 0.200 1 264 . 56 LYS N N 121.804 0.050 1 265 . 56 LYS H H 8.046 0.010 1 266 . 56 LYS HA H 4.209 0.010 1 267 . 56 LYS CA C 56.661 0.200 1 268 . 56 LYS C C 177.606 0.200 1 269 . 57 LYS N N 122.274 0.050 1 270 . 57 LYS H H 8.056 0.010 1 271 . 57 LYS HA H 3.821 0.010 1 272 . 57 LYS CA C 57.229 0.200 1 273 . 57 LYS C C 176.148 0.200 1 274 . 58 THR N N 115.587 0.050 1 275 . 58 THR H H 7.685 0.010 1 276 . 58 THR HA H 3.919 0.010 1 277 . 58 THR CA C 65.948 0.200 1 278 . 58 THR C C 173.916 0.200 1 279 . 59 GLU N N 120.748 0.050 1 280 . 59 GLU H H 8.794 0.010 1 281 . 59 GLU HA H 4.104 0.010 1 282 . 59 GLU CA C 57.619 0.200 1 283 . 59 GLU C C 177.545 0.200 1 284 . 60 THR N N 116.227 0.050 1 285 . 60 THR H H 8.135 0.010 1 286 . 60 THR HA H 3.997 0.010 1 287 . 60 THR CA C 64.652 0.200 1 288 . 60 THR C C 174.751 0.200 1 289 . 61 VAL N N 124.788 0.050 1 290 . 61 VAL H H 8.116 0.010 1 291 . 61 VAL HA H 3.990 0.010 1 292 . 61 VAL CA C 63.850 0.200 1 293 . 61 VAL C C 176.604 0.200 1 294 . 62 GLN N N 121.440 0.050 1 295 . 62 GLN H H 8.670 0.010 1 296 . 62 GLN HA H 3.653 0.010 1 297 . 62 GLN CA C 59.602 0.200 1 298 . 62 GLN C C 176.649 0.200 1 299 . 63 GLU N N 119.774 0.050 1 300 . 63 GLU H H 8.348 0.010 1 301 . 63 GLU HA H 4.050 0.010 1 302 . 63 GLU CA C 57.229 0.200 1 303 . 63 GLU C C 176.452 0.200 1 304 . 64 ALA N N 122.932 0.050 1 305 . 64 ALA H H 7.963 0.010 1 306 . 64 ALA HA H 4.040 0.010 1 307 . 64 ALA CA C 53.027 0.200 1 308 . 64 ALA C C 179.322 0.200 1 309 . 65 CYS N N 116.933 0.050 1 310 . 65 CYS H H 8.129 0.010 1 311 . 65 CYS HA H 4.050 0.010 1 312 . 65 CYS CA C 61.907 0.200 1 313 . 65 CYS C C 173.354 0.200 1 314 . 66 GLU N N 121.803 0.050 1 315 . 66 GLU H H 8.272 0.010 1 316 . 66 GLU HA H 3.802 0.010 1 317 . 66 GLU CA C 57.708 0.200 1 318 . 66 GLU C C 176.011 0.200 1 319 . 67 ARG N N 119.837 0.050 1 320 . 67 ARG H H 8.358 0.010 1 321 . 67 ARG HA H 4.006 0.010 1 322 . 67 ARG CA C 57.010 0.200 1 323 . 68 GLU N N 120.572 0.050 1 324 . 68 GLU H H 7.774 0.010 1 325 . 68 GLU HA H 4.305 0.010 1 326 . 68 GLU CA C 55.680 0.200 1 327 . 68 GLU C C 175.656 0.200 1 328 . 69 LEU N N 120.514 0.050 1 329 . 69 LEU H H 8.153 0.010 1 330 . 69 LEU HA H 3.785 0.010 1 331 . 69 LEU CA C 55.944 0.200 1 332 . 69 LEU C C 175.940 0.200 1 333 . 70 ALA N N 119.178 0.050 1 334 . 70 ALA H H 7.779 0.010 1 335 . 70 ALA HA H 4.009 0.010 1 336 . 70 ALA CA C 52.900 0.200 1 337 . 70 ALA C C 178.609 0.200 1 338 . 71 LEU N N 119.805 0.050 1 339 . 71 LEU H H 7.808 0.010 1 340 . 71 LEU HA H 4.029 0.010 1 341 . 71 LEU CA C 55.714 0.200 1 342 . 71 LEU C C 177.916 0.200 1 343 . 72 ARG N N 119.267 0.050 1 344 . 72 ARG H H 8.317 0.010 1 345 . 72 ARG HA H 3.988 0.010 1 346 . 72 ARG CA C 56.955 0.200 1 347 . 72 ARG C C 177.621 0.200 1 348 . 73 LEU N N 119.046 0.050 1 349 . 73 LEU H H 8.034 0.010 1 350 . 73 LEU HA H 4.097 0.010 1 351 . 73 LEU CA C 54.627 0.200 1 352 . 73 LEU C C 176.784 0.200 1 353 . 74 GLN N N 118.146 0.050 1 354 . 74 GLN H H 7.744 0.010 1 355 . 74 GLN HA H 4.093 0.010 1 356 . 74 GLN CA C 54.735 0.200 1 357 . 75 GLN N N 118.190 0.050 1 358 . 75 GLN H H 7.960 0.010 1 359 . 75 GLN HA H 4.224 0.010 1 360 . 75 GLN CA C 54.707 0.200 1 361 . 75 GLN C C 175.000 0.200 1 362 . 76 THR N N 113.215 0.050 1 363 . 76 THR H H 7.922 0.010 1 364 . 76 THR HA H 4.178 0.010 1 365 . 76 THR CA C 61.118 0.200 1 366 . 76 THR C C 172.930 0.200 1 367 . 77 GLN N N 121.225 0.050 1 368 . 77 GLN H H 8.122 0.010 1 369 . 77 GLN HA H 4.207 0.010 1 370 . 77 GLN CA C 54.346 0.200 1 371 . 77 GLN C C 174.187 0.200 1 372 . 78 SER N N 115.552 0.050 1 373 . 78 SER H H 8.110 0.010 1 374 . 78 SER HA H 4.326 0.010 1 375 . 78 SER CA C 56.531 0.200 1 376 . 78 SER C C 172.509 0.200 1 377 . 79 LEU N N 122.944 0.050 1 378 . 79 LEU H H 8.021 0.010 1 379 . 79 LEU HA H 4.192 0.010 1 380 . 79 LEU CA C 53.405 0.200 1 381 . 79 LEU C C 175.079 0.200 1 382 . 80 HIS N N 118.087 0.050 1 383 . 80 HIS H H 8.120 0.010 1 384 . 80 HIS HA H 4.712 0.010 1 385 . 80 HIS CA C 53.461 0.200 1 386 . 80 HIS C C 172.652 0.200 1 387 . 81 SER N N 115.964 0.050 1 388 . 81 SER H H 8.047 0.010 1 389 . 81 SER HA H 4.342 0.010 1 390 . 81 SER CA C 56.162 0.200 1 391 . 81 SER C C 171.991 0.200 1 392 . 82 LEU N N 124.071 0.050 1 393 . 82 LEU H H 8.203 0.010 1 394 . 82 LEU HA H 4.291 0.010 1 395 . 82 LEU CA C 53.091 0.200 1 396 . 82 LEU C C 174.059 0.200 1 397 . 83 ARG N N 125.920 0.050 1 398 . 83 ARG H H 7.759 0.010 1 399 . 83 ARG HA H 4.083 0.010 1 400 . 83 ARG CA C 54.966 0.200 1 stop_ save_