data_18951 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of a MYB-like DNA binding domain of KNL-2 from C. Elegans ; _BMRB_accession_number 18951 _BMRB_flat_file_name bmr18951.str _Entry_type original _Submission_date 2013-01-15 _Accession_date 2013-01-15 _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 Osborne Michael J. . 2 Borden Katherine LB . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 289 "13C chemical shifts" 170 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-31 original author . stop_ _Original_release_date 2014-03-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Centromere epigenome stability is mediated by structural recognition by the Centromere Licensing Complex' _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 'De Rop' Valerie . . 2 Dorn Jonas F. . 3 Osborne Michael J. . 4 Boisvert Jacques . . 5 Ryan Joel . . 6 Padeganeh Abbas . . 7 Moevus Corentin . . 8 Borden Katherine LB . 9 Maddox Amy S. . 10 Maddox Paul S. . stop_ _Journal_abbreviation Science _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 'MYB-like DNA binding domain of KNL-2 from C. Elegans' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MYB-like DNA binding domain of KNL-2 from C. Elegans' $KNL2 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_KNL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KNL2 _Molecular_mass 15216.123 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; GPLGSVAKKITWRKQDLDRL KRVIALKKPSASDADWTEVL RLLAKEGVVEPEVVRQIAIT RLKWVEPGPLGSVAKKITWR KQDLDRLKRVIALKKPSASD ADWTEVLRLLAKEGVVEPEV VRQIAITRLKWVEP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 VAL 7 ALA 8 LYS 9 LYS 10 ILE 11 THR 12 TRP 13 ARG 14 LYS 15 GLN 16 ASP 17 LEU 18 ASP 19 ARG 20 LEU 21 LYS 22 ARG 23 VAL 24 ILE 25 ALA 26 LEU 27 LYS 28 LYS 29 PRO 30 SER 31 ALA 32 SER 33 ASP 34 ALA 35 ASP 36 TRP 37 THR 38 GLU 39 VAL 40 LEU 41 ARG 42 LEU 43 LEU 44 ALA 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 GLU 51 PRO 52 GLU 53 VAL 54 VAL 55 ARG 56 GLN 57 ILE 58 ALA 59 ILE 60 THR 61 ARG 62 LEU 63 LYS 64 TRP 65 VAL 66 GLU 67 PRO 68 GLY 69 PRO 70 LEU 71 GLY 72 SER 73 VAL 74 ALA 75 LYS 76 LYS 77 ILE 78 THR 79 TRP 80 ARG 81 LYS 82 GLN 83 ASP 84 LEU 85 ASP 86 ARG 87 LEU 88 LYS 89 ARG 90 VAL 91 ILE 92 ALA 93 LEU 94 LYS 95 LYS 96 PRO 97 SER 98 ALA 99 SER 100 ASP 101 ALA 102 ASP 103 TRP 104 THR 105 GLU 106 VAL 107 LEU 108 ARG 109 LEU 110 LEU 111 ALA 112 LYS 113 GLU 114 GLY 115 VAL 116 VAL 117 GLU 118 PRO 119 GLU 120 VAL 121 VAL 122 ARG 123 GLN 124 ILE 125 ALA 126 ILE 127 THR 128 ARG 129 LEU 130 LYS 131 TRP 132 VAL 133 GLU 134 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-04-15 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 2M3A "Nmr Solution Structure Of A Myb-like Dna Binding Domain Of Knl-2 From C. Elegans" 50.00 67 100.00 100.00 1.14e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KNL2 'Caenorhabditis elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans 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 $KNL2 'recombinant technology' . Escherichia coli BL21 pGEX-6P1 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 $KNL2 0.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'Magnesium Sulphate' 5 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 $KNL2 0.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'Magnesium Sulphate' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3,0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'automated structure calculation' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 273 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' 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 'MYB-like DNA binding domain of KNL-2 from C. Elegans' _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 3.972 0.020 1 2 1 1 GLY HA3 H 3.972 0.020 1 3 1 1 GLY CA C 43.380 0.400 1 4 2 2 PRO HA H 4.466 0.020 1 5 2 2 PRO HB2 H 2.300 0.020 2 6 2 2 PRO HB3 H 1.936 0.020 2 7 2 2 PRO HG2 H 2.010 0.020 1 8 2 2 PRO HG3 H 2.010 0.020 1 9 2 2 PRO HD2 H 3.573 0.020 1 10 2 2 PRO HD3 H 3.573 0.020 1 11 2 2 PRO CA C 37.135 0.400 1 12 2 2 PRO CB C 32.410 0.400 1 13 2 2 PRO CG C 27.230 0.400 1 14 2 2 PRO CD C 49.830 0.400 1 15 3 3 LEU H H 8.523 0.020 1 16 3 3 LEU HA H 4.336 0.020 1 17 3 3 LEU HB2 H 1.600 0.020 2 18 3 3 LEU HB3 H 1.670 0.020 2 19 3 3 LEU HG H 1.660 0.020 1 20 3 3 LEU HD1 H 0.930 0.020 2 21 3 3 LEU HD2 H 0.895 0.020 2 22 3 3 LEU CA C 29.405 0.400 1 23 3 3 LEU CB C 42.450 0.400 1 24 3 3 LEU CG C 27.200 0.400 1 25 3 3 LEU CD1 C 50.995 0.400 1 26 3 3 LEU CD2 C 49.795 0.400 1 27 3 3 LEU N N 123.217 0.400 1 28 4 4 GLY H H 8.399 0.020 1 29 4 4 GLY HA2 H 3.960 0.020 1 30 4 4 GLY HA3 H 3.960 0.020 1 31 4 4 GLY CA C 45.314 0.400 1 32 4 4 GLY N N 110.431 0.400 1 33 5 5 SER H H 8.169 0.020 1 34 5 5 SER HA H 4.460 0.020 1 35 5 5 SER HB2 H 3.836 0.020 1 36 5 5 SER HB3 H 3.836 0.020 1 37 5 5 SER CA C 32.148 0.400 1 38 5 5 SER CB C 38.011 0.400 1 39 5 5 SER N N 116.309 0.400 1 40 6 6 VAL H H 8.138 0.020 1 41 6 6 VAL HA H 4.123 0.020 1 42 6 6 VAL HB H 2.073 0.020 1 43 6 6 VAL HG1 H 0.924 0.020 2 44 6 6 VAL HG2 H 0.928 0.020 2 45 6 6 VAL CA C 36.145 0.400 1 46 6 6 VAL CB C 32.794 0.400 1 47 6 6 VAL CG1 C 46.645 0.400 1 48 6 6 VAL CG2 C 47.345 0.400 1 49 6 6 VAL N N 122.407 0.400 1 50 7 7 ALA H H 8.311 0.020 1 51 7 7 ALA HA H 4.285 0.020 1 52 7 7 ALA HB H 1.366 0.020 1 53 7 7 ALA CA C 26.375 0.400 1 54 7 7 ALA CB C 45.395 0.400 1 55 7 7 ALA N N 128.473 0.400 1 56 8 8 LYS H H 8.224 0.020 1 57 8 8 LYS HA H 4.257 0.020 1 58 8 8 LYS HB2 H 1.720 0.020 2 59 8 8 LYS HB3 H 1.770 0.020 2 60 8 8 LYS HG2 H 1.417 0.020 1 61 8 8 LYS HG3 H 1.417 0.020 1 62 8 8 LYS HD2 H 1.667 0.020 1 63 8 8 LYS HD3 H 1.667 0.020 1 64 8 8 LYS HE2 H 2.981 0.020 1 65 8 8 LYS HE3 H 2.981 0.020 1 66 8 8 LYS CA C 30.073 0.400 1 67 8 8 LYS CB C 33.210 0.400 1 68 8 8 LYS CG C 50.965 0.400 1 69 8 8 LYS CD C 29.200 0.400 1 70 8 8 LYS CE C 42.100 0.400 1 71 8 8 LYS N N 121.756 0.400 1 72 9 9 LYS H H 8.286 0.020 1 73 9 9 LYS HA H 4.307 0.020 1 74 9 9 LYS HB2 H 1.735 0.020 1 75 9 9 LYS HB3 H 1.735 0.020 1 76 9 9 LYS HG2 H 1.380 0.020 1 77 9 9 LYS HG3 H 1.380 0.020 1 78 9 9 LYS HD2 H 1.660 0.020 1 79 9 9 LYS HD3 H 1.660 0.020 1 80 9 9 LYS HE2 H 2.981 0.020 1 81 9 9 LYS HE3 H 2.981 0.020 1 82 9 9 LYS CA C 30.071 0.400 1 83 9 9 LYS CB C 33.265 0.400 1 84 9 9 LYS CG C 50.795 0.400 1 85 9 9 LYS CD C 29.200 0.400 1 86 9 9 LYS CE C 42.450 0.400 1 87 9 9 LYS N N 124.006 0.400 1 88 10 10 ILE H H 8.348 0.020 1 89 10 10 ILE HA H 4.108 0.020 1 90 10 10 ILE HB H 1.801 0.020 1 91 10 10 ILE HG12 H 1.235 0.020 2 92 10 10 ILE HG13 H 1.365 0.020 2 93 10 10 ILE HG2 H 0.385 0.020 1 94 10 10 ILE HD1 H 0.735 0.020 1 95 10 10 ILE CA C 33.853 0.400 1 96 10 10 ILE CB C 38.394 0.400 1 97 10 10 ILE CG1 C 27.310 0.400 1 98 10 10 ILE CG2 C 43.495 0.400 1 99 10 10 ILE CD1 C 38.275 0.400 1 100 10 10 ILE N N 125.481 0.400 1 101 11 11 THR H H 8.492 0.020 1 102 11 11 THR HA H 4.479 0.020 1 103 11 11 THR HB H 3.985 0.020 1 104 11 11 THR HG2 H 1.124 0.020 1 105 11 11 THR CA C 35.156 0.400 1 106 11 11 THR CB C 44.249 0.400 1 107 11 11 THR CG2 C 47.695 0.400 1 108 11 11 THR N N 122.767 0.400 1 109 12 12 TRP H H 9.037 0.020 1 110 12 12 TRP HA H 4.432 0.020 1 111 12 12 TRP HB2 H 2.930 0.020 2 112 12 12 TRP HB3 H 3.083 0.020 2 113 12 12 TRP HD1 H 7.240 0.020 1 114 12 12 TRP HE1 H 10.348 0.020 1 115 12 12 TRP HE3 H 7.304 0.020 1 116 12 12 TRP HZ2 H 7.096 0.020 1 117 12 12 TRP HZ3 H 6.850 0.020 1 118 12 12 TRP HH2 H 6.861 0.020 1 119 12 12 TRP CA C 30.705 0.400 1 120 12 12 TRP CB C 28.330 0.400 1 121 12 12 TRP CD1 C 127.630 0.400 1 122 12 12 TRP CE3 C 119.970 0.400 1 123 12 12 TRP CZ2 C 114.240 0.400 1 124 12 12 TRP CZ3 C 120.200 0.400 1 125 12 12 TRP CH2 C 122.750 0.400 1 126 12 12 TRP N N 127.919 0.400 1 127 12 12 TRP NE1 N 111.380 0.400 1 128 13 13 ARG H H 9.039 0.020 1 129 13 13 ARG HA H 4.634 0.020 1 130 13 13 ARG HB2 H 1.680 0.020 2 131 13 13 ARG HB3 H 2.270 0.020 2 132 13 13 ARG HG2 H 1.755 0.020 2 133 13 13 ARG HG3 H 1.680 0.020 2 134 13 13 ARG HD2 H 3.210 0.020 2 135 13 13 ARG HD3 H 3.270 0.020 2 136 13 13 ARG CA C 28.685 0.400 1 137 13 13 ARG CB C 32.066 0.400 1 138 13 13 ARG CG C 27.400 0.400 1 139 13 13 ARG CD C 43.500 0.400 1 140 13 13 ARG N N 125.359 0.400 1 141 14 14 LYS H H 9.251 0.020 1 142 14 14 LYS HA H 4.008 0.020 1 143 14 14 LYS HB2 H 1.850 0.020 2 144 14 14 LYS HB3 H 2.023 0.020 2 145 14 14 LYS HG2 H 1.530 0.020 2 146 14 14 LYS HG3 H 1.480 0.020 2 147 14 14 LYS HD2 H 1.720 0.020 1 148 14 14 LYS HD3 H 1.720 0.020 1 149 14 14 LYS HE2 H 3.047 0.020 1 150 14 14 LYS HE3 H 3.047 0.020 1 151 14 14 LYS CA C 34.875 0.400 1 152 14 14 LYS CB C 32.114 0.400 1 153 14 14 LYS CG C 51.095 0.400 1 154 14 14 LYS CD C 29.100 0.400 1 155 14 14 LYS CE C 42.500 0.400 1 156 14 14 LYS N N 126.125 0.400 1 157 15 15 GLN H H 9.132 0.020 1 158 15 15 GLN HA H 4.254 0.020 1 159 15 15 GLN HB2 H 2.080 0.020 1 160 15 15 GLN HB3 H 2.080 0.020 1 161 15 15 GLN HG2 H 2.460 0.020 1 162 15 15 GLN HG3 H 2.460 0.020 1 163 15 15 GLN HE21 H 6.963 0.020 2 164 15 15 GLN HE22 H 7.688 0.020 2 165 15 15 GLN CA C 33.152 0.400 1 166 15 15 GLN CB C 28.193 0.400 1 167 15 15 GLN CG C 33.800 0.400 1 168 15 15 GLN N N 115.429 0.400 1 169 15 15 GLN NE2 N 113.124 0.400 1 170 16 16 ASP H H 7.315 0.020 1 171 16 16 ASP HA H 4.590 0.020 1 172 16 16 ASP HB2 H 2.770 0.020 2 173 16 16 ASP HB3 H 3.340 0.020 2 174 16 16 ASP CA C 31.105 0.400 1 175 16 16 ASP CB C 42.936 0.400 1 176 16 16 ASP N N 119.626 0.400 1 177 17 17 LEU H H 7.864 0.020 1 178 17 17 LEU HA H 4.155 0.020 1 179 17 17 LEU HB2 H 1.540 0.020 2 180 17 17 LEU HB3 H 2.076 0.020 2 181 17 17 LEU HG H 1.830 0.020 1 182 17 17 LEU HD1 H 0.873 0.020 2 183 17 17 LEU HD2 H 0.620 0.020 2 184 17 17 LEU CA C 31.852 0.400 1 185 17 17 LEU CB C 41.200 0.400 1 186 17 17 LEU CG C 27.600 0.400 1 187 17 17 LEU CD1 C 51.895 0.400 1 188 17 17 LEU CD2 C 49.295 0.400 1 189 17 17 LEU N N 121.081 0.400 1 190 18 18 ASP H H 8.684 0.020 1 191 18 18 ASP HA H 4.412 0.020 1 192 18 18 ASP HB2 H 2.650 0.020 2 193 18 18 ASP HB3 H 2.730 0.020 2 194 18 18 ASP CA C 31.556 0.400 1 195 18 18 ASP CB C 40.492 0.400 1 196 18 18 ASP N N 120.789 0.400 1 197 19 19 ARG H H 7.759 0.020 1 198 19 19 ARG HA H 4.045 0.020 1 199 19 19 ARG HB2 H 2.019 0.020 1 200 19 19 ARG HB3 H 2.019 0.020 1 201 19 19 ARG HG2 H 1.570 0.020 2 202 19 19 ARG HG3 H 1.884 0.020 2 203 19 19 ARG HD2 H 3.370 0.020 1 204 19 19 ARG HD3 H 3.370 0.020 1 205 19 19 ARG CA C 33.661 0.400 1 206 19 19 ARG CB C 30.150 0.400 1 207 19 19 ARG CG C 28.770 0.400 1 208 19 19 ARG CD C 43.500 0.400 1 209 19 19 ARG N N 121.558 0.400 1 210 20 20 LEU H H 8.459 0.020 1 211 20 20 LEU HA H 4.008 0.020 1 212 20 20 LEU HB2 H 1.690 0.020 2 213 20 20 LEU HB3 H 2.263 0.020 2 214 20 20 LEU HG H 1.586 0.020 1 215 20 20 LEU HD1 H 0.760 0.020 2 216 20 20 LEU HD2 H 0.948 0.020 2 217 20 20 LEU CA C 32.109 0.400 1 218 20 20 LEU CB C 41.200 0.400 1 219 20 20 LEU CG C 26.700 0.400 1 220 20 20 LEU CD1 C 26.700 0.400 1 221 20 20 LEU CD2 C 49.845 0.400 1 222 20 20 LEU N N 120.844 0.400 1 223 21 21 LYS H H 8.531 0.020 1 224 21 21 LYS HA H 3.850 0.020 1 225 21 21 LYS HB2 H 2.060 0.020 2 226 21 21 LYS HB3 H 2.110 0.020 2 227 21 21 LYS HG2 H 1.663 0.020 2 228 21 21 LYS HG3 H 1.526 0.020 2 229 21 21 LYS HD2 H 1.790 0.020 1 230 21 21 LYS HD3 H 1.790 0.020 1 231 21 21 LYS HE2 H 3.030 0.020 1 232 21 21 LYS HE3 H 3.030 0.020 1 233 21 21 LYS CA C 34.335 0.400 1 234 21 21 LYS CB C 32.986 0.400 1 235 21 21 LYS CG C 51.695 0.400 1 236 21 21 LYS CD C 29.980 0.400 1 237 21 21 LYS CE C 42.100 0.400 1 238 21 21 LYS N N 119.771 0.400 1 239 22 22 ARG H H 7.653 0.020 1 240 22 22 ARG HA H 4.130 0.020 1 241 22 22 ARG HB2 H 2.012 0.020 1 242 22 22 ARG HB3 H 2.012 0.020 1 243 22 22 ARG HG2 H 1.650 0.020 2 244 22 22 ARG HG3 H 1.854 0.020 2 245 22 22 ARG HD2 H 3.237 0.020 1 246 22 22 ARG HD3 H 3.237 0.020 1 247 22 22 ARG CA C 33.390 0.400 1 248 22 22 ARG CB C 30.103 0.400 1 249 22 22 ARG CG C 27.940 0.400 1 250 22 22 ARG CD C 43.500 0.400 1 251 22 22 ARG N N 119.843 0.400 1 252 23 23 VAL H H 8.443 0.020 1 253 23 23 VAL HA H 3.630 0.020 1 254 23 23 VAL HB H 2.155 0.020 1 255 23 23 VAL HG1 H 0.993 0.020 2 256 23 23 VAL HG2 H 0.990 0.020 2 257 23 23 VAL CA C 40.891 0.400 1 258 23 23 VAL CB C 31.663 0.400 1 259 23 23 VAL CG1 C 48.895 0.400 1 260 23 23 VAL CG2 C 50.595 0.400 1 261 23 23 VAL N N 120.992 0.400 1 262 24 24 ILE H H 8.618 0.020 1 263 24 24 ILE HA H 3.156 0.020 1 264 24 24 ILE HB H 1.818 0.020 1 265 24 24 ILE HG12 H 1.700 0.020 2 266 24 24 ILE HG13 H 0.535 0.020 2 267 24 24 ILE HG2 H 0.970 0.020 1 268 24 24 ILE HD1 H 0.833 0.020 1 269 24 24 ILE CA C 40.235 0.400 1 270 24 24 ILE CB C 38.413 0.400 1 271 24 24 ILE CG1 C 29.850 0.400 1 272 24 24 ILE CG2 C 43.895 0.400 1 273 24 24 ILE CD1 C 42.295 0.400 1 274 24 24 ILE N N 121.095 0.400 1 275 25 25 ALA H H 7.795 0.020 1 276 25 25 ALA HA H 4.172 0.020 1 277 25 25 ALA HB H 1.526 0.020 1 278 25 25 ALA CA C 28.655 0.400 1 279 25 25 ALA CB C 44.275 0.400 1 280 25 25 ALA N N 122.768 0.400 1 281 26 26 LEU H H 7.489 0.020 1 282 26 26 LEU HA H 4.210 0.020 1 283 26 26 LEU HB2 H 1.720 0.020 1 284 26 26 LEU HB3 H 1.720 0.020 1 285 26 26 LEU HG H 1.573 0.020 1 286 26 26 LEU HD1 H 0.874 0.020 2 287 26 26 LEU HD2 H 0.884 0.020 2 288 26 26 LEU CA C 31.005 0.400 1 289 26 26 LEU CB C 43.345 0.400 1 290 26 26 LEU CG C 27.090 0.400 1 291 26 26 LEU CD1 C 50.595 0.400 1 292 26 26 LEU CD2 C 50.375 0.400 1 293 26 26 LEU N N 117.435 0.400 1 294 27 27 LYS H H 8.358 0.020 1 295 27 27 LYS HA H 4.079 0.020 1 296 27 27 LYS HB2 H 1.660 0.020 2 297 27 27 LYS HB3 H 1.490 0.020 2 298 27 27 LYS HG2 H 0.977 0.020 2 299 27 27 LYS HG3 H 1.328 0.020 2 300 27 27 LYS HD2 H 1.560 0.020 1 301 27 27 LYS HD3 H 1.560 0.020 1 302 27 27 LYS HE2 H 2.644 0.020 2 303 27 27 LYS HE3 H 2.788 0.020 2 304 27 27 LYS CA C 29.196 0.400 1 305 27 27 LYS CB C 32.049 0.400 1 306 27 27 LYS CG C 50.695 0.400 1 307 27 27 LYS CD C 26.600 0.400 1 308 27 27 LYS CE C 41.620 0.400 1 309 27 27 LYS N N 116.796 0.400 1 310 28 28 LYS H H 8.544 0.020 1 311 28 28 LYS HA H 4.108 0.020 1 312 28 28 LYS HB2 H 1.726 0.020 2 313 28 28 LYS HB3 H 1.904 0.020 2 314 28 28 LYS HG2 H 1.318 0.020 2 315 28 28 LYS HG3 H 1.395 0.020 2 316 28 28 LYS HE2 H 3.065 0.020 1 317 28 28 LYS HE3 H 3.065 0.020 1 318 28 28 LYS CA C 30.475 0.400 1 319 28 28 LYS CB C 30.495 0.400 1 320 28 28 LYS CG C 50.935 0.400 1 321 28 28 LYS N N 116.168 0.400 1 322 29 29 PRO HA H 4.146 0.020 1 323 29 29 PRO HB2 H 1.680 0.020 2 324 29 29 PRO HB3 H 0.890 0.020 2 325 29 29 PRO HG2 H 1.510 0.020 2 326 29 29 PRO HG3 H 0.250 0.020 2 327 29 29 PRO HD2 H 3.880 0.020 2 328 29 29 PRO HD3 H 2.820 0.020 2 329 29 29 PRO CA C 37.125 0.400 1 330 29 29 PRO CB C 32.100 0.400 1 331 29 29 PRO CG C 27.400 0.400 1 332 29 29 PRO CD C 51.550 0.400 1 333 30 30 SER H H 9.003 0.020 1 334 30 30 SER HA H 4.971 0.020 1 335 30 30 SER HB2 H 4.176 0.020 2 336 30 30 SER HB3 H 4.558 0.020 2 337 30 30 SER CA C 32.065 0.400 1 338 30 30 SER CB C 39.086 0.400 1 339 30 30 SER N N 116.657 0.400 1 340 31 31 ALA H H 9.031 0.020 1 341 31 31 ALA HA H 4.773 0.020 1 342 31 31 ALA HB H 1.657 0.020 1 343 31 31 ALA CA C 27.985 0.400 1 344 31 31 ALA CB C 45.505 0.400 1 345 31 31 ALA N N 118.256 0.400 1 346 32 32 SER H H 8.737 0.020 1 347 32 32 SER HA H 4.315 0.020 1 348 32 32 SER HB2 H 4.049 0.020 1 349 32 32 SER HB3 H 4.049 0.020 1 350 32 32 SER CA C 32.525 0.400 1 351 32 32 SER CB C 38.556 0.400 1 352 32 32 SER N N 117.751 0.400 1 353 33 33 ASP H H 9.156 0.020 1 354 33 33 ASP HA H 4.410 0.020 1 355 33 33 ASP HB2 H 2.699 0.020 1 356 33 33 ASP HB3 H 2.699 0.020 1 357 33 33 ASP CA C 31.926 0.400 1 358 33 33 ASP CB C 39.580 0.400 1 359 33 33 ASP N N 124.239 0.400 1 360 34 34 ALA H H 8.716 0.020 1 361 34 34 ALA HA H 4.152 0.020 1 362 34 34 ALA HB H 1.457 0.020 1 363 34 34 ALA CA C 29.705 0.400 1 364 34 34 ALA CB C 44.220 0.400 1 365 34 34 ALA N N 124.661 0.400 1 366 35 35 ASP H H 7.897 0.020 1 367 35 35 ASP HA H 4.362 0.020 1 368 35 35 ASP HB2 H 2.220 0.020 2 369 35 35 ASP HB3 H 2.830 0.020 2 370 35 35 ASP CA C 31.085 0.400 1 371 35 35 ASP CB C 39.377 0.400 1 372 35 35 ASP N N 121.111 0.400 1 373 36 36 TRP H H 8.061 0.020 1 374 36 36 TRP HA H 3.880 0.020 1 375 36 36 TRP HB2 H 2.930 0.020 2 376 36 36 TRP HB3 H 3.240 0.020 2 377 36 36 TRP HD1 H 7.706 0.020 1 378 36 36 TRP HE1 H 9.576 0.020 1 379 36 36 TRP HE3 H 7.126 0.020 1 380 36 36 TRP HZ2 H 4.599 0.020 1 381 36 36 TRP HZ3 H 6.424 0.020 1 382 36 36 TRP HH2 H 5.897 0.020 1 383 36 36 TRP CA C 35.255 0.400 1 384 36 36 TRP CB C 28.515 0.400 1 385 36 36 TRP CD1 C 129.060 0.400 1 386 36 36 TRP CE3 C 118.065 0.400 1 387 36 36 TRP CZ2 C 114.350 0.400 1 388 36 36 TRP CZ3 C 120.221 0.400 1 389 36 36 TRP CH2 C 123.050 0.400 1 390 36 36 TRP N N 121.306 0.400 1 391 36 36 TRP NE1 N 110.404 0.400 1 392 37 37 THR H H 8.658 0.020 1 393 37 37 THR HA H 3.975 0.020 1 394 37 37 THR HB H 4.465 0.020 1 395 37 37 THR HG2 H 1.257 0.020 1 396 37 37 THR CA C 41.605 0.400 1 397 37 37 THR CB C 42.055 0.400 1 398 37 37 THR CG2 C 47.215 0.400 1 399 37 37 THR N N 122.204 0.400 1 400 38 38 GLU H H 7.229 0.020 1 401 38 38 GLU HA H 4.240 0.020 1 402 38 38 GLU HB2 H 1.970 0.020 2 403 38 38 GLU HB3 H 2.120 0.020 2 404 38 38 GLU HG2 H 2.284 0.020 1 405 38 38 GLU HG3 H 2.284 0.020 1 406 38 38 GLU CA C 33.094 0.400 1 407 38 38 GLU CB C 28.775 0.400 1 408 38 38 GLU CG C 35.800 0.400 1 409 38 38 GLU N N 122.790 0.400 1 410 39 39 VAL H H 7.392 0.020 1 411 39 39 VAL HA H 3.287 0.020 1 412 39 39 VAL HB H 2.080 0.020 1 413 39 39 VAL HG1 H 0.110 0.020 2 414 39 39 VAL HG2 H 0.690 0.020 2 415 39 39 VAL CA C 40.331 0.400 1 416 39 39 VAL CB C 30.913 0.400 1 417 39 39 VAL CG1 C 47.345 0.400 1 418 39 39 VAL CG2 C 47.345 0.400 1 419 39 39 VAL N N 118.792 0.400 1 420 40 40 LEU H H 8.305 0.020 1 421 40 40 LEU HA H 4.048 0.020 1 422 40 40 LEU HB2 H 1.860 0.020 2 423 40 40 LEU HB3 H 1.940 0.020 2 424 40 40 LEU HG H 2.140 0.020 1 425 40 40 LEU HD1 H 0.804 0.020 2 426 40 40 LEU HD2 H 0.786 0.020 2 427 40 40 LEU CA C 32.754 0.400 1 428 40 40 LEU CB C 42.150 0.400 1 429 40 40 LEU CG C 26.500 0.400 1 430 40 40 LEU CD1 C 51.925 0.400 1 431 40 40 LEU CD2 C 52.035 0.400 1 432 40 40 LEU N N 119.835 0.400 1 433 41 41 ARG H H 8.132 0.020 1 434 41 41 ARG HA H 4.059 0.020 1 435 41 41 ARG HB2 H 1.960 0.020 1 436 41 41 ARG HB3 H 1.960 0.020 1 437 41 41 ARG HG2 H 1.580 0.020 2 438 41 41 ARG HG3 H 1.793 0.020 2 439 41 41 ARG HD2 H 3.180 0.020 1 440 41 41 ARG HD3 H 3.180 0.020 1 441 41 41 ARG CA C 33.613 0.400 1 442 41 41 ARG CB C 30.288 0.400 1 443 41 41 ARG CG C 27.800 0.400 1 444 41 41 ARG CD C 43.400 0.400 1 445 41 41 ARG N N 123.317 0.400 1 446 42 42 LEU H H 7.627 0.020 1 447 42 42 LEU HA H 4.123 0.020 1 448 42 42 LEU HB2 H 1.421 0.020 2 449 42 42 LEU HB3 H 1.836 0.020 2 450 42 42 LEU HG H 1.725 0.020 1 451 42 42 LEU HD1 H 0.827 0.020 2 452 42 42 LEU HD2 H 0.848 0.020 2 453 42 42 LEU CA C 30.690 0.400 1 454 42 42 LEU CB C 42.780 0.400 1 455 42 42 LEU CG C 27.470 0.400 1 456 42 42 LEU CD1 C 51.695 0.400 1 457 42 42 LEU CD2 C 49.295 0.400 1 458 42 42 LEU N N 119.831 0.400 1 459 43 43 LEU H H 8.476 0.020 1 460 43 43 LEU HA H 3.870 0.020 1 461 43 43 LEU HB2 H 1.452 0.020 2 462 43 43 LEU HB3 H 2.118 0.020 2 463 43 43 LEU HG H 1.740 0.020 1 464 43 43 LEU HD1 H 1.199 0.020 2 465 43 43 LEU HD2 H 1.014 0.020 2 466 43 43 LEU CA C 31.635 0.400 1 467 43 43 LEU CB C 43.324 0.400 1 468 43 43 LEU CG C 26.700 0.400 1 469 43 43 LEU CD1 C 26.890 0.400 1 470 43 43 LEU CD2 C 49.915 0.400 1 471 43 43 LEU N N 121.439 0.400 1 472 44 44 ALA H H 7.871 0.020 1 473 44 44 ALA HA H 3.921 0.020 1 474 44 44 ALA HB H 1.295 0.020 1 475 44 44 ALA CA C 26.718 0.400 1 476 44 44 ALA CB C 42.811 0.400 1 477 44 44 ALA N N 118.277 0.400 1 478 45 45 LYS H H 8.864 0.020 1 479 45 45 LYS HA H 4.386 0.020 1 480 45 45 LYS HB2 H 1.196 0.020 2 481 45 45 LYS HB3 H 1.567 0.020 2 482 45 45 LYS HG2 H 0.731 0.020 2 483 45 45 LYS HG3 H 1.244 0.020 2 484 45 45 LYS HD2 H 0.494 0.020 2 485 45 45 LYS HD3 H 1.041 0.020 2 486 45 45 LYS HE2 H 1.404 0.020 2 487 45 45 LYS HE3 H 1.750 0.020 2 488 45 45 LYS CA C 28.835 0.400 1 489 45 45 LYS CB C 34.092 0.400 1 490 45 45 LYS CG C 51.311 0.400 1 491 45 45 LYS CD C 29.230 0.400 1 492 45 45 LYS CE C 41.800 0.400 1 493 45 45 LYS N N 122.047 0.400 1 494 46 46 GLU H H 8.780 0.020 1 495 46 46 GLU HA H 3.900 0.020 1 496 46 46 GLU HB2 H 1.890 0.020 2 497 46 46 GLU HB3 H 1.966 0.020 2 498 46 46 GLU HG2 H 2.210 0.020 1 499 46 46 GLU HG3 H 2.210 0.020 1 500 46 46 GLU CA C 32.245 0.400 1 501 46 46 GLU CB C 29.406 0.400 1 502 46 46 GLU CG C 36.100 0.400 1 503 46 46 GLU N N 110.362 0.400 1 504 47 47 GLY H H 8.877 0.020 1 505 47 47 GLY CA C 45.100 0.400 1 506 47 47 GLY N N 112.932 0.400 1 stop_ save_