data_16544 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RECQL4 AMINO-TERMINAL DOMAIN ; _BMRB_accession_number 16544 _BMRB_flat_file_name bmr16544.str _Entry_type original _Submission_date 2009-10-07 _Accession_date 2009-10-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'N-TERMINAL DOMAIN OF RECQL4' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohlenschlager Oliver H.J. . 2 Gorlach Matthias . . 3 Pospiech Helmut . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 333 "13C chemical shifts" 243 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-03 update BMRB 'update entry citation' 2012-08-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The N-terminus of the human RecQL4 helicase is a homeodomain-like DNA interaction motif.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22730300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohlenschlager Oliver . . 2 Kuhnert Anja . . 3 Schneider Annerose . . 4 Haumann Sebastian . . 5 Bellstedt Peter . . 6 Keller Heidi . . 7 Saluz Hans-Peter . . 8 Hortschansky Peter . . 9 Hanel Frank . . 10 Grosse Frank . . 11 Gorlach Matthias . . 12 Pospiech Helmut . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 40 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8309 _Page_last 8324 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RECQL4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RECQL4NT $RECQL4NT 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_RECQL4NT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RECQL4NT _Molecular_mass 6850.708 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSMERLRDVRERLQAWERAF RRQRGRRPSQDDVEAAPEET RALYREYRTLKRTTGQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 GLU 5 ARG 6 LEU 7 ARG 8 ASP 9 VAL 10 ARG 11 GLU 12 ARG 13 LEU 14 GLN 15 ALA 16 TRP 17 GLU 18 ARG 19 ALA 20 PHE 21 ARG 22 ARG 23 GLN 24 ARG 25 GLY 26 ARG 27 ARG 28 PRO 29 SER 30 GLN 31 ASP 32 ASP 33 VAL 34 GLU 35 ALA 36 ALA 37 PRO 38 GLU 39 GLU 40 THR 41 ARG 42 ALA 43 LEU 44 TYR 45 ARG 46 GLU 47 TYR 48 ARG 49 THR 50 LEU 51 LYS 52 ARG 53 THR 54 THR 55 GLY 56 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 2KMU "Recql4 Amino-terminal Domain" 100.00 56 100.00 100.00 2.51e-29 DBJ BAA74453 "DNA helicase [Homo sapiens]" 96.43 1208 100.00 100.00 2.87e-25 DBJ BAA86899 "RECQL4 helicase [Homo sapiens]" 96.43 1208 100.00 100.00 2.87e-25 GB AAZ85145 "RecQ protein-like 4 [Homo sapiens]" 96.43 1208 100.00 100.00 2.87e-25 GB EAW82071 "RecQ protein-like 4, isoform CRA_b [Homo sapiens]" 96.43 1208 100.00 100.00 2.87e-25 REF NP_004251 "ATP-dependent DNA helicase Q4 [Homo sapiens]" 96.43 1208 100.00 100.00 2.87e-25 REF XP_004047747 "PREDICTED: ATP-dependent DNA helicase Q4 [Gorilla gorilla gorilla]" 96.43 1210 98.15 100.00 9.81e-25 REF XP_011515682 "PREDICTED: ATP-dependent DNA helicase Q4 isoform X1 [Homo sapiens]" 96.43 1233 100.00 100.00 2.67e-25 REF XP_011515683 "PREDICTED: ATP-dependent DNA helicase Q4 isoform X2 [Homo sapiens]" 96.43 1201 100.00 100.00 3.03e-25 REF XP_011515684 "PREDICTED: ATP-dependent DNA helicase Q4 isoform X3 [Homo sapiens]" 96.43 1169 100.00 100.00 2.72e-25 SP O94761 "RecName: Full=ATP-dependent DNA helicase Q4; AltName: Full=DNA helicase, RecQ-like type 4; Short=RecQ4; AltName: Full=RTS; AltN" 96.43 1208 100.00 100.00 2.87e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RECQL4NT 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 $RECQL4NT 'recombinant technology' . Escherichia coli BL21-DE3 pGEX1lambdaT 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 $RECQL4NT 1.2 mM '[U-99% 15N]' TRIS 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RECQL4NT 1.0 mM '[U-99% 13C; U-99% 15N]' TRIS 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # 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 750 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.100 . M pH 7.4 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '13c referencing: tms/10% dioxane' 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 TMS C 13 'methyl carbons' ppm 67.83 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 '[15N] ammonium chloride' N 15 nitrogen ppm 24.93 external direct . . . 1.0 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_ _Software_label $TOPSPIN $CARA $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNHA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RECQL4NT _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 1 GLY HA2 H 3.933 0.020 1 2 1 1 GLY HA3 H 3.933 0.020 1 3 1 1 GLY CA C 60.910 0.400 1 4 2 2 SER HA H 4.253 0.020 1 5 2 2 SER HB2 H 3.808 0.020 2 6 2 2 SER HB3 H 3.783 0.020 2 7 2 2 SER CA C 57.597 0.400 1 8 2 2 SER CB C 60.606 0.400 1 9 3 3 MET H H 8.743 0.020 1 10 3 3 MET HA H 4.246 0.020 1 11 3 3 MET HB2 H 2.026 0.020 2 12 3 3 MET HB3 H 1.928 0.020 2 13 3 3 MET HE H 1.992 0.020 1 14 3 3 MET HG2 H 2.589 0.020 2 15 3 3 MET HG3 H 2.498 0.020 2 16 3 3 MET C C 175.783 0.400 1 17 3 3 MET CA C 54.890 0.400 1 18 3 3 MET CB C 28.695 0.400 1 19 3 3 MET CE C 14.225 0.400 1 20 3 3 MET CG C 29.615 0.400 1 21 3 3 MET N N 121.496 0.400 1 22 4 4 GLU H H 8.265 0.020 1 23 4 4 GLU HA H 3.890 0.020 1 24 4 4 GLU HB2 H 2.028 0.020 2 25 4 4 GLU HB3 H 1.912 0.020 2 26 4 4 GLU HG2 H 2.376 0.020 2 27 4 4 GLU HG3 H 2.130 0.020 2 28 4 4 GLU C C 175.811 0.400 1 29 4 4 GLU CA C 57.412 0.400 1 30 4 4 GLU CB C 25.872 0.400 1 31 4 4 GLU CG C 34.454 0.400 1 32 4 4 GLU N N 120.761 0.400 1 33 5 5 ARG H H 7.985 0.020 1 34 5 5 ARG HA H 4.111 0.020 1 35 5 5 ARG HB2 H 1.898 0.020 2 36 5 5 ARG HB3 H 1.824 0.020 2 37 5 5 ARG HD2 H 3.250 0.020 2 38 5 5 ARG HD3 H 2.983 0.020 2 39 5 5 ARG HG2 H 1.713 0.020 2 40 5 5 ARG HG3 H 1.488 0.020 2 41 5 5 ARG C C 175.097 0.400 1 42 5 5 ARG CA C 55.249 0.400 1 43 5 5 ARG CB C 26.614 0.400 1 44 5 5 ARG CD C 40.228 0.400 1 45 5 5 ARG CG C 23.664 0.400 1 46 5 5 ARG N N 120.623 0.400 1 47 6 6 LEU H H 8.206 0.020 1 48 6 6 LEU HA H 3.888 0.020 1 49 6 6 LEU HB2 H 1.927 0.020 2 50 6 6 LEU HB3 H 1.512 0.020 2 51 6 6 LEU HD1 H 0.801 0.020 1 52 6 6 LEU HD2 H 0.801 0.020 1 53 6 6 LEU HG H 1.540 0.020 1 54 6 6 LEU C C 174.893 0.400 1 55 6 6 LEU CA C 55.898 0.400 1 56 6 6 LEU CB C 38.542 0.400 1 57 6 6 LEU CD1 C 23.328 0.400 1 58 6 6 LEU CD2 C 21.745 0.400 1 59 6 6 LEU CG C 24.524 0.400 1 60 6 6 LEU N N 119.613 0.400 1 61 7 7 ARG H H 7.621 0.020 1 62 7 7 ARG HA H 3.846 0.020 1 63 7 7 ARG HB2 H 1.910 0.020 2 64 7 7 ARG HB3 H 1.850 0.020 2 65 7 7 ARG HD2 H 3.132 0.020 2 66 7 7 ARG HD3 H 3.087 0.020 2 67 7 7 ARG HG2 H 1.742 0.020 2 68 7 7 ARG HG3 H 1.470 0.020 2 69 7 7 ARG C C 175.556 0.400 1 70 7 7 ARG CA C 57.021 0.400 1 71 7 7 ARG CB C 26.989 0.400 1 72 7 7 ARG CD C 40.729 0.400 1 73 7 7 ARG CG C 24.345 0.400 1 74 7 7 ARG N N 118.015 0.400 1 75 8 8 ASP H H 7.706 0.020 1 76 8 8 ASP HA H 4.284 0.020 1 77 8 8 ASP HB2 H 2.719 0.020 2 78 8 8 ASP HB3 H 2.693 0.020 2 79 8 8 ASP C C 175.811 0.400 1 80 8 8 ASP CA C 54.642 0.400 1 81 8 8 ASP CB C 38.702 0.400 1 82 8 8 ASP N N 119.613 0.400 1 83 9 9 VAL H H 8.574 0.020 1 84 9 9 VAL HA H 3.347 0.020 1 85 9 9 VAL HB H 2.034 0.020 1 86 9 9 VAL HG1 H 0.867 0.020 2 87 9 9 VAL HG2 H 0.829 0.020 2 88 9 9 VAL C C 174.605 0.400 1 89 9 9 VAL CA C 64.130 0.400 1 90 9 9 VAL CB C 29.099 0.400 1 91 9 9 VAL CG1 C 20.212 0.400 1 92 9 9 VAL CG2 C 19.543 0.400 1 93 9 9 VAL N N 119.659 0.400 1 94 10 10 ARG H H 8.618 0.020 1 95 10 10 ARG HA H 3.415 0.020 1 96 10 10 ARG HB2 H 1.932 0.020 2 97 10 10 ARG HB3 H 1.836 0.020 2 98 10 10 ARG HD2 H 3.070 0.020 1 99 10 10 ARG HD3 H 3.070 0.020 1 100 10 10 ARG HG2 H 1.641 0.020 1 101 10 10 ARG HG3 H 1.641 0.020 1 102 10 10 ARG C C 175.798 0.400 1 103 10 10 ARG CA C 57.180 0.400 1 104 10 10 ARG CB C 27.454 0.400 1 105 10 10 ARG CD C 40.906 0.400 1 106 10 10 ARG CG C 24.639 0.400 1 107 10 10 ARG N N 119.246 0.400 1 108 11 11 GLU H H 8.022 0.020 1 109 11 11 GLU HA H 3.949 0.020 1 110 11 11 GLU HB2 H 2.124 0.020 2 111 11 11 GLU HB3 H 2.047 0.020 2 112 11 11 GLU HG2 H 2.388 0.020 2 113 11 11 GLU HG3 H 2.241 0.020 2 114 11 11 GLU C C 177.308 0.400 1 115 11 11 GLU CA C 56.980 0.400 1 116 11 11 GLU CB C 26.481 0.400 1 117 11 11 GLU CG C 33.741 0.400 1 118 11 11 GLU N N 118.235 0.400 1 119 12 12 ARG H H 7.882 0.020 1 120 12 12 ARG HA H 4.051 0.020 1 121 12 12 ARG HB2 H 1.814 0.020 2 122 12 12 ARG HB3 H 1.756 0.020 2 123 12 12 ARG HD2 H 3.118 0.020 1 124 12 12 ARG HD3 H 3.118 0.020 1 125 12 12 ARG HG2 H 1.735 0.020 1 126 12 12 ARG HG3 H 1.735 0.020 1 127 12 12 ARG C C 177.467 0.400 1 128 12 12 ARG CA C 56.722 0.400 1 129 12 12 ARG CB C 28.037 0.400 1 130 12 12 ARG CD C 40.925 0.400 1 131 12 12 ARG CG C 25.077 0.400 1 132 12 12 ARG N N 120.485 0.400 1 133 13 13 LEU H H 8.478 0.020 1 134 13 13 LEU HA H 3.959 0.020 1 135 13 13 LEU HB2 H 1.445 0.020 2 136 13 13 LEU HB3 H 1.045 0.020 2 137 13 13 LEU HD1 H -0.046 0.020 2 138 13 13 LEU HD2 H -0.103 0.020 2 139 13 13 LEU HG H 1.250 0.020 1 140 13 13 LEU C C 176.530 0.400 1 141 13 13 LEU CA C 55.413 0.400 1 142 13 13 LEU CB C 38.928 0.400 1 143 13 13 LEU CD1 C 22.274 0.400 1 144 13 13 LEU CD2 C 19.707 0.400 1 145 13 13 LEU CG C 23.034 0.400 1 146 13 13 LEU N N 122.965 0.400 1 147 14 14 GLN H H 8.552 0.020 1 148 14 14 GLN HA H 3.902 0.020 1 149 14 14 GLN HB2 H 2.115 0.020 2 150 14 14 GLN HB3 H 1.943 0.020 2 151 14 14 GLN HG2 H 2.476 0.020 2 152 14 14 GLN HG3 H 2.273 0.020 2 153 14 14 GLN C C 176.326 0.400 1 154 14 14 GLN CA C 56.439 0.400 1 155 14 14 GLN CB C 25.337 0.400 1 156 14 14 GLN CG C 31.957 0.400 1 157 14 14 GLN N N 118.832 0.400 1 158 15 15 ALA H H 7.904 0.020 1 159 15 15 ALA HA H 4.035 0.020 1 160 15 15 ALA HB H 1.501 0.020 1 161 15 15 ALA C C 177.979 0.400 1 162 15 15 ALA CA C 52.679 0.400 1 163 15 15 ALA CB C 15.032 0.400 1 164 15 15 ALA N N 121.496 0.400 1 165 16 16 TRP H H 7.897 0.020 1 166 16 16 TRP HA H 4.183 0.020 1 167 16 16 TRP HB2 H 3.537 0.020 2 168 16 16 TRP HB3 H 3.269 0.020 2 169 16 16 TRP HD1 H 7.290 0.020 1 170 16 16 TRP HE3 H 7.640 0.020 1 171 16 16 TRP HH2 H 6.410 0.020 1 172 16 16 TRP HZ2 H 7.420 0.020 1 173 16 16 TRP HZ3 H 6.750 0.020 1 174 16 16 TRP C C 175.798 0.400 1 175 16 16 TRP CA C 60.266 0.400 1 176 16 16 TRP CB C 24.967 0.400 1 177 16 16 TRP CD1 C 124.400 0.400 1 178 16 16 TRP CE3 C 118.300 0.400 1 179 16 16 TRP CH2 C 120.800 0.400 1 180 16 16 TRP CZ2 C 111.300 0.400 1 181 16 16 TRP CZ3 C 119.900 0.400 1 182 16 16 TRP N N 122.139 0.400 1 183 17 17 GLU H H 8.846 0.020 1 184 17 17 GLU HA H 3.330 0.020 1 185 17 17 GLU HB2 H 2.139 0.020 2 186 17 17 GLU HB3 H 1.872 0.020 2 187 17 17 GLU HG2 H 2.243 0.020 1 188 17 17 GLU HG3 H 2.243 0.020 1 189 17 17 GLU C C 176.905 0.400 1 190 17 17 GLU CA C 57.629 0.400 1 191 17 17 GLU CB C 26.480 0.400 1 192 17 17 GLU CG C 33.813 0.400 1 193 17 17 GLU N N 119.154 0.400 1 194 18 18 ARG H H 8.390 0.020 1 195 18 18 ARG HA H 3.879 0.020 1 196 18 18 ARG HB2 H 1.744 0.020 1 197 18 18 ARG HB3 H 1.744 0.020 1 198 18 18 ARG HD2 H 3.077 0.020 1 199 18 18 ARG HD3 H 3.077 0.020 1 200 18 18 ARG HG2 H 1.463 0.020 1 201 18 18 ARG HG3 H 1.463 0.020 1 202 18 18 ARG C C 176.309 0.400 1 203 18 18 ARG CA C 57.047 0.400 1 204 18 18 ARG CB C 27.727 0.400 1 205 18 18 ARG CD C 40.755 0.400 1 206 18 18 ARG CG C 25.200 0.400 1 207 18 18 ARG N N 120.026 0.400 1 208 19 19 ALA H H 7.691 0.020 1 209 19 19 ALA HA H 3.925 0.020 1 210 19 19 ALA HB H 1.330 0.020 1 211 19 19 ALA C C 176.854 0.400 1 212 19 19 ALA CA C 52.329 0.400 1 213 19 19 ALA CB C 14.905 0.400 1 214 19 19 ALA N N 123.516 0.400 1 215 20 20 PHE H H 8.257 0.020 1 216 20 20 PHE HA H 3.569 0.020 1 217 20 20 PHE HB2 H 2.637 0.020 2 218 20 20 PHE HB3 H 1.787 0.020 2 219 20 20 PHE HD1 H 6.820 0.020 1 220 20 20 PHE HE1 H 6.360 0.020 1 221 20 20 PHE HZ H 6.670 0.020 1 222 20 20 PHE C C 174.860 0.400 1 223 20 20 PHE CA C 58.535 0.400 1 224 20 20 PHE CB C 36.017 0.400 1 225 20 20 PHE CD1 C 130.100 0.400 1 226 20 20 PHE CE1 C 116.000 0.400 1 227 20 20 PHE CZ C 115.100 0.400 1 228 20 20 PHE N N 121.725 0.400 1 229 21 21 ARG H H 8.125 0.020 1 230 21 21 ARG HA H 4.150 0.020 1 231 21 21 ARG HB2 H 1.795 0.020 2 232 21 21 ARG HB3 H 1.697 0.020 2 233 21 21 ARG HD2 H 3.094 0.020 1 234 21 21 ARG HD3 H 3.094 0.020 1 235 21 21 ARG HG2 H 1.454 0.020 1 236 21 21 ARG HG3 H 1.454 0.020 1 237 21 21 ARG C C 177.280 0.400 1 238 21 21 ARG CA C 55.898 0.400 1 239 21 21 ARG CB C 27.383 0.400 1 240 21 21 ARG CD C 40.647 0.400 1 241 21 21 ARG CG C 24.397 0.400 1 242 21 21 ARG N N 119.337 0.400 1 243 22 22 ARG H H 7.779 0.020 1 244 22 22 ARG HA H 3.902 0.020 1 245 22 22 ARG HB2 H 1.803 0.020 1 246 22 22 ARG HB3 H 1.803 0.020 1 247 22 22 ARG HD2 H 3.105 0.020 1 248 22 22 ARG HD3 H 3.105 0.020 1 249 22 22 ARG HG2 H 1.478 0.020 1 250 22 22 ARG HG3 H 1.478 0.020 1 251 22 22 ARG C C 175.201 0.400 1 252 22 22 ARG CA C 56.277 0.400 1 253 22 22 ARG CB C 27.346 0.400 1 254 22 22 ARG CD C 40.593 0.400 1 255 22 22 ARG CG C 24.657 0.400 1 256 22 22 ARG N N 119.751 0.400 1 257 23 23 GLN H H 7.720 0.020 1 258 23 23 GLN HA H 3.982 0.020 1 259 23 23 GLN HB2 H 1.815 0.020 1 260 23 23 GLN HB3 H 1.815 0.020 1 261 23 23 GLN HG2 H 2.305 0.020 2 262 23 23 GLN HG3 H 2.104 0.020 2 263 23 23 GLN C C 175.116 0.400 1 264 23 23 GLN CA C 55.224 0.400 1 265 23 23 GLN CB C 27.082 0.400 1 266 23 23 GLN CG C 31.091 0.400 1 267 23 23 GLN N N 116.466 0.400 1 268 24 24 ARG H H 8.574 0.020 1 269 24 24 ARG HA H 4.194 0.020 1 270 24 24 ARG HB2 H 1.360 0.020 2 271 24 24 ARG HB3 H 1.114 0.020 2 272 24 24 ARG HD2 H 2.633 0.020 2 273 24 24 ARG HD3 H 2.460 0.020 2 274 24 24 ARG HG2 H 0.755 0.020 2 275 24 24 ARG HG3 H 0.342 0.020 2 276 24 24 ARG C C 175.389 0.400 1 277 24 24 ARG CA C 51.917 0.400 1 278 24 24 ARG CB C 27.874 0.400 1 279 24 24 ARG CD C 38.711 0.400 1 280 24 24 ARG CG C 22.686 0.400 1 281 24 24 ARG N N 114.056 0.400 1 282 25 25 GLY H H 7.977 0.020 1 283 25 25 GLY HA2 H 3.967 0.020 2 284 25 25 GLY HA3 H 3.729 0.020 2 285 25 25 GLY C C 169.919 0.400 1 286 25 25 GLY CA C 43.245 0.400 1 287 25 25 GLY N N 107.649 0.400 1 288 26 26 ARG H H 7.387 0.020 1 289 26 26 ARG HA H 4.628 0.020 1 290 26 26 ARG HB2 H 1.892 0.020 2 291 26 26 ARG HB3 H 1.650 0.020 2 292 26 26 ARG HD2 H 3.063 0.020 1 293 26 26 ARG HD3 H 3.063 0.020 1 294 26 26 ARG HG2 H 1.292 0.020 2 295 26 26 ARG HG3 H 1.190 0.020 2 296 26 26 ARG C C 170.839 0.400 1 297 26 26 ARG CA C 50.755 0.400 1 298 26 26 ARG CB C 28.860 0.400 1 299 26 26 ARG CD C 40.325 0.400 1 300 26 26 ARG CG C 22.859 0.400 1 301 26 26 ARG N N 112.632 0.400 1 302 27 27 ARG H H 8.441 0.020 1 303 27 27 ARG HA H 4.269 0.020 1 304 27 27 ARG HB2 H 1.711 0.020 2 305 27 27 ARG HB3 H 1.587 0.020 2 306 27 27 ARG HD2 H 3.098 0.020 1 307 27 27 ARG HD3 H 3.098 0.020 1 308 27 27 ARG HG2 H 1.612 0.020 1 309 27 27 ARG HG3 H 1.612 0.020 1 310 27 27 ARG C C 171.827 0.400 1 311 27 27 ARG CA C 51.938 0.400 1 312 27 27 ARG CB C 26.519 0.400 1 313 27 27 ARG CD C 40.792 0.400 1 314 27 27 ARG CG C 25.159 0.400 1 315 27 27 ARG N N 118.740 0.400 1 316 28 28 PRO HA H 4.118 0.020 1 317 28 28 PRO HB2 H 1.388 0.020 2 318 28 28 PRO HB3 H 0.243 0.020 2 319 28 28 PRO HD2 H 3.585 0.020 2 320 28 28 PRO HD3 H 3.345 0.020 2 321 28 28 PRO HG2 H 1.892 0.020 2 322 28 28 PRO HG3 H 1.321 0.020 2 323 28 28 PRO C C 174.059 0.400 1 324 28 28 PRO CA C 59.827 0.400 1 325 28 28 PRO CB C 27.993 0.400 1 326 28 28 PRO CD C 46.474 0.400 1 327 28 28 PRO CG C 24.516 0.400 1 328 29 29 SER H H 10.009 0.020 1 329 29 29 SER HA H 4.603 0.020 1 330 29 29 SER HB2 H 4.201 0.020 2 331 29 29 SER HB3 H 3.838 0.020 2 332 29 29 SER C C 172.833 0.400 1 333 29 29 SER CA C 53.501 0.400 1 334 29 29 SER CB C 63.644 0.400 1 335 29 29 SER N N 121.955 0.400 1 336 30 30 GLN H H 8.824 0.020 1 337 30 30 GLN HA H 3.772 0.020 1 338 30 30 GLN HB2 H 2.022 0.020 2 339 30 30 GLN HB3 H 1.898 0.020 2 340 30 30 GLN HG2 H 2.280 0.020 1 341 30 30 GLN HG3 H 2.280 0.020 1 342 30 30 GLN C C 175.252 0.400 1 343 30 30 GLN CA C 56.507 0.400 1 344 30 30 GLN CB C 24.968 0.400 1 345 30 30 GLN CG C 30.604 0.400 1 346 30 30 GLN N N 120.577 0.400 1 347 31 31 ASP H H 8.051 0.020 1 348 31 31 ASP HA H 4.212 0.020 1 349 31 31 ASP HB2 H 2.495 0.020 2 350 31 31 ASP HB3 H 2.327 0.020 2 351 31 31 ASP C C 176.138 0.400 1 352 31 31 ASP CA C 54.356 0.400 1 353 31 31 ASP CB C 37.530 0.400 1 354 31 31 ASP N N 117.638 0.400 1 355 32 32 ASP H H 7.353 0.020 1 356 32 32 ASP HA H 4.373 0.020 1 357 32 32 ASP HB2 H 2.693 0.020 2 358 32 32 ASP HB3 H 2.525 0.020 2 359 32 32 ASP C C 175.896 0.400 1 360 32 32 ASP CA C 54.601 0.400 1 361 32 32 ASP CB C 38.683 0.400 1 362 32 32 ASP N N 119.143 0.400 1 363 33 33 VAL H H 7.603 0.020 1 364 33 33 VAL HA H 3.125 0.020 1 365 33 33 VAL HB H 1.732 0.020 1 366 33 33 VAL HG1 H 0.342 0.020 2 367 33 33 VAL HG2 H 0.142 0.020 2 368 33 33 VAL C C 175.099 0.400 1 369 33 33 VAL CA C 63.917 0.400 1 370 33 33 VAL CB C 28.355 0.400 1 371 33 33 VAL CG1 C 19.184 0.400 1 372 33 33 VAL CG2 C 18.291 0.400 1 373 33 33 VAL N N 121.174 0.400 1 374 34 34 GLU H H 7.579 0.020 1 375 34 34 GLU HA H 3.797 0.020 1 376 34 34 GLU HB2 H 1.957 0.020 2 377 34 34 GLU HB3 H 1.861 0.020 2 378 34 34 GLU HG2 H 2.207 0.020 2 379 34 34 GLU HG3 H 2.164 0.020 2 380 34 34 GLU C C 174.162 0.400 1 381 34 34 GLU CA C 55.574 0.400 1 382 34 34 GLU CB C 26.274 0.400 1 383 34 34 GLU CG C 33.428 0.400 1 384 34 34 GLU N N 116.099 0.400 1 385 35 35 ALA H H 6.981 0.020 1 386 35 35 ALA HA H 4.366 0.020 1 387 35 35 ALA HB H 1.439 0.020 1 388 35 35 ALA C C 173.940 0.400 1 389 35 35 ALA CA C 48.544 0.400 1 390 35 35 ALA CB C 16.773 0.400 1 391 35 35 ALA N N 118.146 0.400 1 392 36 36 ALA H H 7.330 0.020 1 393 36 36 ALA HA H 4.539 0.020 1 394 36 36 ALA HB H 1.260 0.020 1 395 36 36 ALA C C 170.669 0.400 1 396 36 36 ALA CA C 48.469 0.400 1 397 36 36 ALA CB C 14.323 0.400 1 398 36 36 ALA N N 124.710 0.400 1 399 37 37 PRO HA H 4.408 0.020 1 400 37 37 PRO HB2 H 1.792 0.020 2 401 37 37 PRO HB3 H 2.496 0.020 2 402 37 37 PRO HD2 H 4.028 0.020 2 403 37 37 PRO HD3 H 3.422 0.020 2 404 37 37 PRO HG2 H 2.178 0.020 2 405 37 37 PRO HG3 H 2.049 0.020 2 406 37 37 PRO C C 174.536 0.400 1 407 37 37 PRO CA C 60.125 0.400 1 408 37 37 PRO CB C 29.987 0.400 1 409 37 37 PRO CD C 47.888 0.400 1 410 37 37 PRO CG C 25.750 0.400 1 411 38 38 GLU H H 8.876 0.020 1 412 38 38 GLU HA H 3.768 0.020 1 413 38 38 GLU HB2 H 2.018 0.020 2 414 38 38 GLU HB3 H 1.842 0.020 2 415 38 38 GLU HG2 H 2.195 0.020 1 416 38 38 GLU HG3 H 2.195 0.020 1 417 38 38 GLU C C 175.218 0.400 1 418 38 38 GLU CA C 57.342 0.400 1 419 38 38 GLU CB C 26.525 0.400 1 420 38 38 GLU CG C 32.819 0.400 1 421 38 38 GLU N N 123.976 0.400 1 422 39 39 GLU H H 9.185 0.020 1 423 39 39 GLU HA H 3.965 0.020 1 424 39 39 GLU HB2 H 1.857 0.020 1 425 39 39 GLU HB3 H 1.857 0.020 1 426 39 39 GLU HG2 H 2.193 0.020 1 427 39 39 GLU HG3 H 2.193 0.020 1 428 39 39 GLU C C 175.815 0.400 1 429 39 39 GLU CA C 56.918 0.400 1 430 39 39 GLU CB C 26.111 0.400 1 431 39 39 GLU CG C 33.401 0.400 1 432 39 39 GLU N N 117.409 0.400 1 433 40 40 THR H H 7.119 0.020 1 434 40 40 THR HA H 3.627 0.020 1 435 40 40 THR HB H 3.572 0.020 1 436 40 40 THR HG2 H -0.164 0.020 1 437 40 40 THR C C 173.225 0.400 1 438 40 40 THR CA C 63.507 0.400 1 439 40 40 THR CB C 65.605 0.400 1 440 40 40 THR CG2 C 17.637 0.400 1 441 40 40 THR N N 117.752 0.400 1 442 41 41 ARG H H 7.875 0.020 1 443 41 41 ARG HA H 3.647 0.020 1 444 41 41 ARG HB2 H 1.700 0.020 2 445 41 41 ARG HB3 H 1.642 0.020 2 446 41 41 ARG HD2 H 3.250 0.020 2 447 41 41 ARG HD3 H 3.073 0.020 2 448 41 41 ARG HG2 H 1.459 0.020 1 449 41 41 ARG HG3 H 1.459 0.020 1 450 41 41 ARG C C 176.820 0.400 1 451 41 41 ARG CA C 58.061 0.400 1 452 41 41 ARG CB C 27.317 0.400 1 453 41 41 ARG CD C 41.249 0.400 1 454 41 41 ARG CG C 25.524 0.400 1 455 41 41 ARG N N 121.266 0.400 1 456 42 42 ALA H H 8.522 0.020 1 457 42 42 ALA HA H 3.940 0.020 1 458 42 42 ALA HB H 1.379 0.020 1 459 42 42 ALA C C 177.852 0.400 1 460 42 42 ALA CA C 52.306 0.400 1 461 42 42 ALA CB C 15.170 0.400 1 462 42 42 ALA N N 120.485 0.400 1 463 43 43 LEU H H 7.396 0.020 1 464 43 43 LEU HA H 4.096 0.020 1 465 43 43 LEU HB2 H 1.858 0.020 2 466 43 43 LEU HB3 H 1.268 0.020 2 467 43 43 LEU HD1 H 0.745 0.020 2 468 43 43 LEU HD2 H 0.736 0.020 2 469 43 43 LEU HG H 1.667 0.020 1 470 43 43 LEU C C 175.968 0.400 1 471 43 43 LEU CA C 55.074 0.400 1 472 43 43 LEU CB C 39.422 0.400 1 473 43 43 LEU CD1 C 23.004 0.400 1 474 43 43 LEU CD2 C 21.119 0.400 1 475 43 43 LEU CG C 23.730 0.400 1 476 43 43 LEU N N 121.496 0.400 1 477 44 44 TYR H H 7.828 0.020 1 478 44 44 TYR HA H 3.942 0.020 1 479 44 44 TYR HB2 H 1.878 0.020 1 480 44 44 TYR HB3 H 1.878 0.020 1 481 44 44 TYR HD1 H 6.980 0.020 1 482 44 44 TYR HE1 H 6.670 0.020 1 483 44 44 TYR C C 176.321 0.400 1 484 44 44 TYR CA C 57.196 0.400 1 485 44 44 TYR CB C 27.698 0.400 1 486 44 44 TYR CD1 C 130.400 0.400 1 487 44 44 TYR CE1 C 115.300 0.400 1 488 44 44 TYR N N 118.671 0.400 1 489 45 45 ARG H H 7.809 0.020 1 490 45 45 ARG HA H 3.942 0.020 1 491 45 45 ARG HB2 H 1.922 0.020 2 492 45 45 ARG HB3 H 1.819 0.020 2 493 45 45 ARG HD2 H 3.084 0.020 1 494 45 45 ARG HD3 H 3.084 0.020 1 495 45 45 ARG HG2 H 1.467 0.020 1 496 45 45 ARG HG3 H 1.467 0.020 1 497 45 45 ARG C C 176.270 0.400 1 498 45 45 ARG CA C 57.160 0.400 1 499 45 45 ARG CB C 27.441 0.400 1 500 45 45 ARG CD C 40.693 0.400 1 501 45 45 ARG CG C 24.609 0.400 1 502 45 45 ARG N N 118.881 0.400 1 503 46 46 GLU H H 8.176 0.020 1 504 46 46 GLU HA H 3.962 0.020 1 505 46 46 GLU HB2 H 1.853 0.020 1 506 46 46 GLU HB3 H 1.853 0.020 1 507 46 46 GLU HG2 H 2.266 0.020 1 508 46 46 GLU HG3 H 2.266 0.020 1 509 46 46 GLU C C 175.675 0.400 1 510 46 46 GLU CA C 56.764 0.400 1 511 46 46 GLU CB C 26.768 0.400 1 512 46 46 GLU CG C 32.864 0.400 1 513 46 46 GLU N N 122.139 0.400 1 514 47 47 TYR H H 8.706 0.020 1 515 47 47 TYR HA H 3.923 0.020 1 516 47 47 TYR HB2 H 2.960 0.020 1 517 47 47 TYR HB3 H 2.960 0.020 1 518 47 47 TYR HD1 H 7.010 0.020 1 519 47 47 TYR HE1 H 6.860 0.020 1 520 47 47 TYR C C 173.719 0.400 1 521 47 47 TYR CA C 58.386 0.400 1 522 47 47 TYR CB C 35.942 0.400 1 523 47 47 TYR CD1 C 128.200 0.400 1 524 47 47 TYR CE1 C 130.300 0.400 1 525 47 47 TYR N N 119.613 0.400 1 526 48 48 ARG H H 7.820 0.020 1 527 48 48 ARG HA H 3.624 0.020 1 528 48 48 ARG HB2 H 1.859 0.020 2 529 48 48 ARG HB3 H 1.806 0.020 2 530 48 48 ARG HD2 H 3.085 0.020 1 531 48 48 ARG HD3 H 3.085 0.020 1 532 48 48 ARG HG2 H 1.559 0.020 2 533 48 48 ARG HG3 H 1.467 0.020 2 534 48 48 ARG C C 176.496 0.400 1 535 48 48 ARG CA C 56.764 0.400 1 536 48 48 ARG CB C 27.241 0.400 1 537 48 48 ARG CD C 40.822 0.400 1 538 48 48 ARG CG C 25.083 0.400 1 539 48 48 ARG N N 116.020 0.400 1 540 49 49 THR H H 7.797 0.020 1 541 49 49 THR HA H 3.873 0.020 1 542 49 49 THR HB H 4.238 0.020 1 543 49 49 THR HG2 H 1.141 0.020 1 544 49 49 THR C C 173.855 0.400 1 545 49 49 THR CA C 63.372 0.400 1 546 49 49 THR CB C 66.076 0.400 1 547 49 49 THR CG2 C 18.991 0.400 1 548 49 49 THR N N 115.600 0.400 1 549 50 50 LEU H H 8.544 0.020 1 550 50 50 LEU HA H 4.027 0.020 1 551 50 50 LEU HB2 H 1.804 0.020 1 552 50 50 LEU HB3 H 1.804 0.020 1 553 50 50 LEU HD1 H 0.811 0.020 2 554 50 50 LEU HD2 H 0.815 0.020 2 555 50 50 LEU HG H 1.787 0.020 1 556 50 50 LEU C C 176.871 0.400 1 557 50 50 LEU CA C 54.537 0.400 1 558 50 50 LEU CB C 40.646 0.400 1 559 50 50 LEU CD1 C 23.337 0.400 1 560 50 50 LEU CD2 C 19.968 0.400 1 561 50 50 LEU CG C 24.071 0.400 1 562 50 50 LEU N N 123.103 0.400 1 563 51 51 LYS H H 8.243 0.020 1 564 51 51 LYS HA H 3.703 0.020 1 565 51 51 LYS HB2 H 1.434 0.020 1 566 51 51 LYS HB3 H 1.434 0.020 1 567 51 51 LYS HD2 H 1.236 0.020 1 568 51 51 LYS HD3 H 1.236 0.020 1 569 51 51 LYS HE2 H 2.719 0.020 2 570 51 51 LYS HE3 H 2.624 0.020 2 571 51 51 LYS HG2 H 1.010 0.020 1 572 51 51 LYS HG3 H 1.010 0.020 1 573 51 51 LYS C C 174.877 0.400 1 574 51 51 LYS CA C 55.960 0.400 1 575 51 51 LYS CB C 28.860 0.400 1 576 51 51 LYS CD C 25.968 0.400 1 577 51 51 LYS CE C 38.647 0.400 1 578 51 51 LYS CG C 21.736 0.400 1 579 51 51 LYS N N 120.118 0.400 1 580 52 52 ARG H H 7.376 0.020 1 581 52 52 ARG HA H 4.139 0.020 1 582 52 52 ARG HB2 H 1.895 0.020 2 583 52 52 ARG HB3 H 1.821 0.020 2 584 52 52 ARG HD2 H 2.972 0.020 2 585 52 52 ARG HD3 H 2.941 0.020 2 586 52 52 ARG HG2 H 1.456 0.020 2 587 52 52 ARG HG3 H 1.362 0.020 2 588 52 52 ARG C C 175.440 0.400 1 589 52 52 ARG CA C 55.162 0.400 1 590 52 52 ARG CB C 27.517 0.400 1 591 52 52 ARG CD C 40.868 0.400 1 592 52 52 ARG CG C 24.510 0.400 1 593 52 52 ARG N N 118.277 0.400 1 594 53 53 THR H H 8.062 0.020 1 595 53 53 THR HA H 4.198 0.020 1 596 53 53 THR HB H 4.223 0.020 1 597 53 53 THR HG2 H 1.164 0.020 1 598 53 53 THR C C 172.833 0.400 1 599 53 53 THR CA C 60.698 0.400 1 600 53 53 THR CB C 66.870 0.400 1 601 53 53 THR CG2 C 18.790 0.400 1 602 53 53 THR N N 112.399 0.400 1 603 54 54 THR H H 7.839 0.020 1 604 54 54 THR HA H 4.289 0.020 1 605 54 54 THR HB H 4.178 0.020 1 606 54 54 THR HG2 H 1.115 0.020 1 607 54 54 THR C C 172.662 0.400 1 608 54 54 THR CA C 59.722 0.400 1 609 54 54 THR CB C 67.434 0.400 1 610 54 54 THR CG2 C 18.731 0.400 1 611 54 54 THR N N 113.081 0.400 1 612 55 55 GLY H H 8.000 0.020 1 613 55 55 GLY HA2 H 3.895 0.020 2 614 55 55 GLY HA3 H 3.859 0.020 2 615 55 55 GLY C C 170.771 0.400 1 616 55 55 GLY CA C 43.057 0.400 1 617 55 55 GLY N N 111.323 0.400 1 618 56 56 GLN H H 7.728 0.020 1 619 56 56 GLN HA H 4.069 0.020 1 620 56 56 GLN HB2 H 2.059 0.020 2 621 56 56 GLN HB3 H 1.721 0.020 2 622 56 56 GLN HG2 H 2.152 0.020 1 623 56 56 GLN HG3 H 2.152 0.020 1 624 56 56 GLN C C 177.723 0.400 1 625 56 56 GLN CA C 54.094 0.400 1 626 56 56 GLN CB C 27.742 0.400 1 627 56 56 GLN CG C 31.679 0.400 1 628 56 56 GLN N N 124.435 0.400 1 stop_ save_