data_11301 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Myb_DNA-binding domain of human Cell division cycle 5-like protein ; _BMRB_accession_number 11301 _BMRB_flat_file_name bmr11301.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 337 "13C chemical shifts" 249 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Myb_DNA-binding domain of human Cell division cycle 5-like protein ; _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'Cell division cycle 5-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Myb_DNA-binding domain' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Myb_DNA-binding domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GSSGSSGKKTEWSREEEEKL LHLAKLMPTQWRTIAPIIGR TAAQCLEHYEFLLDKAAQRD SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 LYS 10 THR 11 GLU 12 TRP 13 SER 14 ARG 15 GLU 16 GLU 17 GLU 18 GLU 19 LYS 20 LEU 21 LEU 22 HIS 23 LEU 24 ALA 25 LYS 26 LEU 27 MET 28 PRO 29 THR 30 GLN 31 TRP 32 ARG 33 THR 34 ILE 35 ALA 36 PRO 37 ILE 38 ILE 39 GLY 40 ARG 41 THR 42 ALA 43 ALA 44 GLN 45 CYS 46 LEU 47 GLU 48 HIS 49 TYR 50 GLU 51 PHE 52 LEU 53 LEU 54 ASP 55 LYS 56 ALA 57 ALA 58 GLN 59 ARG 60 ASP 61 SER 62 GLY 63 PRO 64 SER 65 SER 66 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2DIN "Solution Structure Of The Myb_dna-Binding Domain Of Human Cell Division Cycle 5-Like Protein" 100.00 66 100.00 100.00 1.73e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050905-03 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.13mM Myb_DNA-binding domain U-15N, {13C;} 20mM d-Tris HCl (pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.13 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9736 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Myb_DNA-binding 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 8 8 LYS HA H 4.301 0.030 1 2 8 8 LYS HB2 H 1.783 0.030 2 3 8 8 LYS HB3 H 1.700 0.030 2 4 8 8 LYS HG2 H 1.408 0.030 2 5 8 8 LYS HG3 H 1.368 0.030 2 6 8 8 LYS C C 176.681 0.300 1 7 8 8 LYS CA C 56.248 0.300 1 8 8 8 LYS CB C 33.227 0.300 1 9 8 8 LYS CD C 29.156 0.300 1 10 8 8 LYS CE C 42.258 0.300 1 11 8 8 LYS CG C 24.693 0.300 1 12 9 9 LYS H H 8.469 0.030 1 13 9 9 LYS HA H 4.361 0.030 1 14 9 9 LYS HB2 H 1.808 0.030 2 15 9 9 LYS HB3 H 1.727 0.030 2 16 9 9 LYS HD2 H 1.636 0.030 1 17 9 9 LYS HD3 H 1.636 0.030 1 18 9 9 LYS HE2 H 2.947 0.030 1 19 9 9 LYS HE3 H 2.947 0.030 1 20 9 9 LYS HG2 H 1.430 0.030 2 21 9 9 LYS HG3 H 1.365 0.030 2 22 9 9 LYS C C 176.688 0.300 1 23 9 9 LYS CA C 56.272 0.300 1 24 9 9 LYS CB C 33.039 0.300 1 25 9 9 LYS CD C 29.074 0.300 1 26 9 9 LYS CE C 42.142 0.300 1 27 9 9 LYS CG C 24.712 0.300 1 28 9 9 LYS N N 123.363 0.300 1 29 10 10 THR H H 8.168 0.030 1 30 10 10 THR HA H 4.243 0.030 1 31 10 10 THR HB H 4.152 0.030 1 32 10 10 THR HG2 H 1.129 0.030 1 33 10 10 THR C C 174.788 0.300 1 34 10 10 THR CA C 61.919 0.300 1 35 10 10 THR CB C 69.659 0.300 1 36 10 10 THR CG2 C 21.853 0.300 1 37 10 10 THR N N 115.659 0.300 1 38 11 11 GLU H H 8.431 0.030 1 39 11 11 GLU HA H 4.334 0.030 1 40 11 11 GLU HB2 H 2.034 0.030 2 41 11 11 GLU HB3 H 1.914 0.030 2 42 11 11 GLU HG2 H 2.270 0.030 1 43 11 11 GLU HG3 H 2.270 0.030 1 44 11 11 GLU C C 176.374 0.300 1 45 11 11 GLU CA C 56.545 0.300 1 46 11 11 GLU CB C 30.438 0.300 1 47 11 11 GLU CG C 36.243 0.300 1 48 11 11 GLU N N 124.069 0.300 1 49 12 12 TRP H H 8.791 0.030 1 50 12 12 TRP HA H 4.397 0.030 1 51 12 12 TRP HB2 H 3.018 0.030 2 52 12 12 TRP HB3 H 2.785 0.030 2 53 12 12 TRP HD1 H 6.822 0.030 1 54 12 12 TRP HE1 H 9.930 0.030 1 55 12 12 TRP HE3 H 7.257 0.030 1 56 12 12 TRP HH2 H 7.209 0.030 1 57 12 12 TRP HZ2 H 7.030 0.030 1 58 12 12 TRP HZ3 H 6.957 0.030 1 59 12 12 TRP C C 176.510 0.300 1 60 12 12 TRP CA C 57.359 0.300 1 61 12 12 TRP CB C 29.718 0.300 1 62 12 12 TRP CD1 C 126.540 0.300 1 63 12 12 TRP CE3 C 119.864 0.300 1 64 12 12 TRP CH2 C 123.510 0.300 1 65 12 12 TRP CZ2 C 113.680 0.300 1 66 12 12 TRP CZ3 C 121.138 0.300 1 67 12 12 TRP N N 124.069 0.300 1 68 12 12 TRP NE1 N 130.333 0.300 1 69 13 13 SER H H 9.048 0.030 1 70 13 13 SER HA H 4.775 0.030 1 71 13 13 SER HB2 H 4.451 0.030 2 72 13 13 SER HB3 H 4.048 0.030 2 73 13 13 SER C C 175.206 0.300 1 74 13 13 SER CA C 56.565 0.300 1 75 13 13 SER CB C 65.968 0.300 1 76 13 13 SER N N 120.324 0.300 1 77 14 14 ARG H H 9.051 0.030 1 78 14 14 ARG HA H 4.344 0.030 1 79 14 14 ARG HB2 H 2.013 0.030 2 80 14 14 ARG HB3 H 1.914 0.030 2 81 14 14 ARG HD2 H 3.379 0.030 2 82 14 14 ARG HD3 H 3.281 0.030 2 83 14 14 ARG HG2 H 1.814 0.030 2 84 14 14 ARG HG3 H 1.765 0.030 2 85 14 14 ARG C C 179.040 0.300 1 86 14 14 ARG CA C 59.296 0.300 1 87 14 14 ARG CB C 29.526 0.300 1 88 14 14 ARG CD C 43.123 0.300 1 89 14 14 ARG CG C 26.911 0.300 1 90 14 14 ARG N N 122.785 0.300 1 91 15 15 GLU H H 8.920 0.030 1 92 15 15 GLU HA H 4.129 0.030 1 93 15 15 GLU HB2 H 2.141 0.030 2 94 15 15 GLU HB3 H 1.996 0.030 2 95 15 15 GLU HG2 H 2.409 0.030 2 96 15 15 GLU HG3 H 2.353 0.030 2 97 15 15 GLU C C 179.979 0.300 1 98 15 15 GLU CA C 60.345 0.300 1 99 15 15 GLU CB C 29.207 0.300 1 100 15 15 GLU CG C 36.976 0.300 1 101 15 15 GLU N N 118.429 0.300 1 102 16 16 GLU H H 7.950 0.030 1 103 16 16 GLU HA H 4.117 0.030 1 104 16 16 GLU HB2 H 2.616 0.030 2 105 16 16 GLU HB3 H 2.331 0.030 2 106 16 16 GLU HG2 H 2.466 0.030 2 107 16 16 GLU HG3 H 2.277 0.030 2 108 16 16 GLU C C 179.188 0.300 1 109 16 16 GLU CA C 59.847 0.300 1 110 16 16 GLU CB C 31.670 0.300 1 111 16 16 GLU CG C 37.846 0.300 1 112 16 16 GLU N N 120.485 0.300 1 113 17 17 GLU H H 8.519 0.030 1 114 17 17 GLU HA H 4.023 0.030 1 115 17 17 GLU HB2 H 2.634 0.030 2 116 17 17 GLU HB3 H 2.034 0.030 2 117 17 17 GLU HG2 H 3.156 0.030 2 118 17 17 GLU HG3 H 2.022 0.030 2 119 17 17 GLU C C 178.131 0.300 1 120 17 17 GLU CA C 60.584 0.300 1 121 17 17 GLU CB C 29.585 0.300 1 122 17 17 GLU CG C 39.457 0.300 1 123 17 17 GLU N N 118.965 0.300 1 124 18 18 GLU H H 8.600 0.030 1 125 18 18 GLU HA H 4.043 0.030 1 126 18 18 GLU HB2 H 2.199 0.030 2 127 18 18 GLU HB3 H 2.119 0.030 2 128 18 18 GLU HG2 H 2.536 0.030 2 129 18 18 GLU HG3 H 2.303 0.030 2 130 18 18 GLU C C 179.962 0.300 1 131 18 18 GLU CA C 59.756 0.300 1 132 18 18 GLU CB C 29.480 0.300 1 133 18 18 GLU CG C 36.820 0.300 1 134 18 18 GLU N N 118.206 0.300 1 135 19 19 LYS H H 7.934 0.030 1 136 19 19 LYS HA H 4.240 0.030 1 137 19 19 LYS HB2 H 2.065 0.030 2 138 19 19 LYS HB3 H 1.994 0.030 2 139 19 19 LYS HD2 H 1.748 0.030 1 140 19 19 LYS HD3 H 1.748 0.030 1 141 19 19 LYS HE2 H 2.974 0.030 2 142 19 19 LYS HE3 H 2.921 0.030 2 143 19 19 LYS HG2 H 1.694 0.030 2 144 19 19 LYS HG3 H 1.535 0.030 2 145 19 19 LYS C C 178.130 0.300 1 146 19 19 LYS CA C 59.651 0.300 1 147 19 19 LYS CB C 32.538 0.300 1 148 19 19 LYS CD C 29.604 0.300 1 149 19 19 LYS CE C 41.929 0.300 1 150 19 19 LYS CG C 25.191 0.300 1 151 19 19 LYS N N 120.718 0.300 1 152 20 20 LEU H H 8.572 0.030 1 153 20 20 LEU HA H 4.096 0.030 1 154 20 20 LEU HB2 H 2.497 0.030 2 155 20 20 LEU HB3 H 1.942 0.030 2 156 20 20 LEU HD1 H 1.322 0.030 1 157 20 20 LEU HD2 H 0.979 0.030 1 158 20 20 LEU HG H 1.767 0.030 1 159 20 20 LEU C C 177.636 0.300 1 160 20 20 LEU CA C 59.104 0.300 1 161 20 20 LEU CB C 42.429 0.300 1 162 20 20 LEU CD1 C 24.046 0.300 2 163 20 20 LEU CD2 C 26.060 0.300 2 164 20 20 LEU CG C 27.882 0.300 1 165 20 20 LEU N N 120.732 0.300 1 166 21 21 LEU H H 8.264 0.030 1 167 21 21 LEU HA H 4.174 0.030 1 168 21 21 LEU HB2 H 1.985 0.030 2 169 21 21 LEU HB3 H 1.570 0.030 2 170 21 21 LEU HD1 H 0.929 0.030 1 171 21 21 LEU HD2 H 0.953 0.030 1 172 21 21 LEU HG H 1.965 0.030 1 173 21 21 LEU C C 179.971 0.300 1 174 21 21 LEU CA C 58.153 0.300 1 175 21 21 LEU CB C 41.629 0.300 1 176 21 21 LEU CD1 C 25.476 0.300 2 177 21 21 LEU CD2 C 22.564 0.300 2 178 21 21 LEU CG C 26.991 0.300 1 179 21 21 LEU N N 116.343 0.300 1 180 22 22 HIS H H 8.044 0.030 1 181 22 22 HIS HA H 4.447 0.030 1 182 22 22 HIS HB2 H 3.344 0.030 2 183 22 22 HIS HB3 H 3.254 0.030 2 184 22 22 HIS HD2 H 6.877 0.030 1 185 22 22 HIS HE1 H 7.788 0.030 1 186 22 22 HIS C C 178.222 0.300 1 187 22 22 HIS CA C 59.543 0.300 1 188 22 22 HIS CB C 31.134 0.300 1 189 22 22 HIS CD2 C 119.367 0.300 1 190 22 22 HIS CE1 C 138.711 0.300 1 191 22 22 HIS N N 119.318 0.300 1 192 23 23 LEU H H 8.886 0.030 1 193 23 23 LEU HA H 3.827 0.030 1 194 23 23 LEU HB2 H 1.970 0.030 2 195 23 23 LEU HB3 H 1.319 0.030 2 196 23 23 LEU HD1 H 0.976 0.030 1 197 23 23 LEU HD2 H 0.916 0.030 1 198 23 23 LEU HG H 2.093 0.030 1 199 23 23 LEU C C 178.360 0.300 1 200 23 23 LEU CA C 57.906 0.300 1 201 23 23 LEU CB C 42.379 0.300 1 202 23 23 LEU CD1 C 27.313 0.300 2 203 23 23 LEU CD2 C 22.482 0.300 2 204 23 23 LEU CG C 27.336 0.300 1 205 23 23 LEU N N 119.137 0.300 1 206 24 24 ALA H H 8.569 0.030 1 207 24 24 ALA HA H 3.486 0.030 1 208 24 24 ALA HB H 1.118 0.030 1 209 24 24 ALA C C 179.173 0.300 1 210 24 24 ALA CA C 54.307 0.300 1 211 24 24 ALA CB C 18.884 0.300 1 212 24 24 ALA N N 119.431 0.300 1 213 25 25 LYS H H 7.131 0.030 1 214 25 25 LYS HA H 4.074 0.030 1 215 25 25 LYS HB2 H 1.944 0.030 1 216 25 25 LYS HB3 H 1.944 0.030 1 217 25 25 LYS HD2 H 1.740 0.030 1 218 25 25 LYS HD3 H 1.740 0.030 1 219 25 25 LYS HE2 H 3.014 0.030 1 220 25 25 LYS HE3 H 3.014 0.030 1 221 25 25 LYS HG2 H 1.617 0.030 2 222 25 25 LYS HG3 H 1.433 0.030 2 223 25 25 LYS C C 178.200 0.300 1 224 25 25 LYS CA C 58.064 0.300 1 225 25 25 LYS CB C 32.503 0.300 1 226 25 25 LYS CD C 29.350 0.300 1 227 25 25 LYS CE C 42.137 0.300 1 228 25 25 LYS CG C 25.161 0.300 1 229 25 25 LYS N N 115.681 0.300 1 230 26 26 LEU H H 7.374 0.030 1 231 26 26 LEU HA H 4.073 0.030 1 232 26 26 LEU HB2 H 1.521 0.030 1 233 26 26 LEU HB3 H 1.521 0.030 1 234 26 26 LEU HD1 H 0.736 0.030 1 235 26 26 LEU HD2 H 0.789 0.030 1 236 26 26 LEU HG H 1.527 0.030 1 237 26 26 LEU C C 177.782 0.300 1 238 26 26 LEU CA C 56.706 0.300 1 239 26 26 LEU CB C 43.613 0.300 1 240 26 26 LEU CD1 C 24.460 0.300 2 241 26 26 LEU CD2 C 23.636 0.300 2 242 26 26 LEU CG C 26.671 0.300 1 243 26 26 LEU N N 119.186 0.300 1 244 27 27 MET H H 8.166 0.030 1 245 27 27 MET HA H 4.580 0.030 1 246 27 27 MET HB2 H 1.792 0.030 2 247 27 27 MET HB3 H 1.692 0.030 2 248 27 27 MET HE H 1.917 0.030 1 249 27 27 MET HG2 H 2.344 0.030 2 250 27 27 MET HG3 H 2.268 0.030 2 251 27 27 MET C C 171.495 0.300 1 252 27 27 MET CA C 52.493 0.300 1 253 27 27 MET CB C 33.641 0.300 1 254 27 27 MET CE C 17.518 0.300 1 255 27 27 MET CG C 31.573 0.300 1 256 27 27 MET N N 117.372 0.300 1 257 28 28 PRO HA H 4.240 0.030 1 258 28 28 PRO HB2 H 2.243 0.030 2 259 28 28 PRO HB3 H 1.857 0.030 2 260 28 28 PRO HD2 H 3.306 0.030 2 261 28 28 PRO HD3 H 3.232 0.030 2 262 28 28 PRO HG2 H 1.946 0.030 1 263 28 28 PRO HG3 H 1.946 0.030 1 264 28 28 PRO CA C 63.818 0.300 1 265 28 28 PRO CB C 31.673 0.300 1 266 28 28 PRO CD C 49.749 0.300 1 267 28 28 PRO CG C 27.655 0.300 1 268 29 29 THR H H 8.523 0.030 1 269 29 29 THR HA H 3.312 0.030 1 270 29 29 THR HB H 4.527 0.030 1 271 29 29 THR HG2 H 1.219 0.030 1 272 29 29 THR C C 174.162 0.300 1 273 29 29 THR CA C 63.840 0.300 1 274 29 29 THR CB C 69.977 0.300 1 275 29 29 THR CG2 C 22.137 0.300 1 276 29 29 THR N N 113.867 0.300 1 277 30 30 GLN H H 7.409 0.030 1 278 30 30 GLN HA H 4.590 0.030 1 279 30 30 GLN HB2 H 2.119 0.030 2 280 30 30 GLN HB3 H 1.735 0.030 2 281 30 30 GLN HE21 H 7.301 0.030 2 282 30 30 GLN HE22 H 6.813 0.030 2 283 30 30 GLN HG2 H 2.057 0.030 1 284 30 30 GLN HG3 H 2.057 0.030 1 285 30 30 GLN C C 177.640 0.300 1 286 30 30 GLN CA C 54.220 0.300 1 287 30 30 GLN CB C 25.614 0.300 1 288 30 30 GLN CG C 32.726 0.300 1 289 30 30 GLN N N 123.232 0.300 1 290 30 30 GLN NE2 N 111.857 0.300 1 291 31 31 TRP H H 7.503 0.030 1 292 31 31 TRP HA H 4.378 0.030 1 293 31 31 TRP HB2 H 3.536 0.030 2 294 31 31 TRP HB3 H 3.186 0.030 2 295 31 31 TRP HD1 H 7.393 0.030 1 296 31 31 TRP HE1 H 10.567 0.030 1 297 31 31 TRP HE3 H 7.221 0.030 1 298 31 31 TRP HH2 H 6.112 0.030 1 299 31 31 TRP HZ2 H 7.122 0.030 1 300 31 31 TRP HZ3 H 6.624 0.030 1 301 31 31 TRP C C 177.719 0.300 1 302 31 31 TRP CA C 60.131 0.300 1 303 31 31 TRP CB C 29.681 0.300 1 304 31 31 TRP CD1 C 128.176 0.300 1 305 31 31 TRP CE3 C 119.811 0.300 1 306 31 31 TRP CH2 C 124.366 0.300 1 307 31 31 TRP CZ2 C 114.731 0.300 1 308 31 31 TRP CZ3 C 120.636 0.300 1 309 31 31 TRP N N 122.856 0.300 1 310 31 31 TRP NE1 N 130.089 0.300 1 311 32 32 ARG H H 8.826 0.030 1 312 32 32 ARG HA H 4.219 0.030 1 313 32 32 ARG HB2 H 1.988 0.030 2 314 32 32 ARG HB3 H 1.944 0.030 2 315 32 32 ARG HD2 H 3.278 0.030 1 316 32 32 ARG HD3 H 3.278 0.030 1 317 32 32 ARG HG2 H 1.843 0.030 2 318 32 32 ARG HG3 H 1.675 0.030 2 319 32 32 ARG C C 177.679 0.300 1 320 32 32 ARG CA C 59.139 0.300 1 321 32 32 ARG CB C 29.623 0.300 1 322 32 32 ARG CD C 43.436 0.300 1 323 32 32 ARG CG C 28.097 0.300 1 324 32 32 ARG N N 114.897 0.300 1 325 33 33 THR H H 7.504 0.030 1 326 33 33 THR HA H 4.183 0.030 1 327 33 33 THR HB H 4.202 0.030 1 328 33 33 THR HG2 H 1.256 0.030 1 329 33 33 THR C C 175.411 0.300 1 330 33 33 THR CA C 64.742 0.300 1 331 33 33 THR CB C 68.892 0.300 1 332 33 33 THR CG2 C 23.107 0.300 1 333 33 33 THR N N 115.852 0.300 1 334 34 34 ILE H H 7.990 0.030 1 335 34 34 ILE HA H 3.590 0.030 1 336 34 34 ILE HB H 1.747 0.030 1 337 34 34 ILE HD1 H 0.194 0.030 1 338 34 34 ILE HG12 H 1.680 0.030 2 339 34 34 ILE HG13 H 0.791 0.030 2 340 34 34 ILE HG2 H 1.074 0.030 1 341 34 34 ILE C C 177.133 0.300 1 342 34 34 ILE CA C 65.510 0.300 1 343 34 34 ILE CB C 40.461 0.300 1 344 34 34 ILE CD1 C 12.636 0.300 1 345 34 34 ILE CG1 C 29.927 0.300 1 346 34 34 ILE CG2 C 16.829 0.300 1 347 34 34 ILE N N 122.050 0.300 1 348 35 35 ALA H H 8.169 0.030 1 349 35 35 ALA HA H 4.380 0.030 1 350 35 35 ALA HB H 1.658 0.030 1 351 35 35 ALA C C 176.229 0.300 1 352 35 35 ALA CA C 57.627 0.300 1 353 35 35 ALA CB C 15.818 0.300 1 354 35 35 ALA N N 120.363 0.300 1 355 36 36 PRO HA H 4.460 0.030 1 356 36 36 PRO HB2 H 2.334 0.030 2 357 36 36 PRO HB3 H 1.885 0.030 2 358 36 36 PRO HD2 H 3.752 0.030 2 359 36 36 PRO HD3 H 3.611 0.030 2 360 36 36 PRO HG2 H 2.094 0.030 2 361 36 36 PRO HG3 H 2.055 0.030 2 362 36 36 PRO C C 178.760 0.300 1 363 36 36 PRO CA C 65.273 0.300 1 364 36 36 PRO CB C 31.072 0.300 1 365 36 36 PRO CD C 50.522 0.300 1 366 36 36 PRO CG C 28.168 0.300 1 367 37 37 ILE H H 7.279 0.030 1 368 37 37 ILE HA H 3.762 0.030 1 369 37 37 ILE HB H 2.109 0.030 1 370 37 37 ILE HD1 H 0.895 0.030 1 371 37 37 ILE HG12 H 1.863 0.030 2 372 37 37 ILE HG13 H 1.046 0.030 2 373 37 37 ILE HG2 H 0.962 0.030 1 374 37 37 ILE C C 178.046 0.300 1 375 37 37 ILE CA C 64.541 0.300 1 376 37 37 ILE CB C 37.807 0.300 1 377 37 37 ILE CD1 C 13.958 0.300 1 378 37 37 ILE CG1 C 28.527 0.300 1 379 37 37 ILE CG2 C 18.135 0.300 1 380 37 37 ILE N N 117.969 0.300 1 381 38 38 ILE H H 7.488 0.030 1 382 38 38 ILE HA H 4.054 0.030 1 383 38 38 ILE HB H 2.026 0.030 1 384 38 38 ILE HD1 H 1.081 0.030 1 385 38 38 ILE HG12 H 1.622 0.030 2 386 38 38 ILE HG13 H 1.502 0.030 2 387 38 38 ILE HG2 H 0.979 0.030 1 388 38 38 ILE C C 176.399 0.300 1 389 38 38 ILE CA C 61.096 0.300 1 390 38 38 ILE CB C 38.196 0.300 1 391 38 38 ILE CD1 C 12.401 0.300 1 392 38 38 ILE CG1 C 28.346 0.300 1 393 38 38 ILE CG2 C 18.041 0.300 1 394 38 38 ILE N N 116.726 0.300 1 395 39 39 GLY H H 8.688 0.030 1 396 39 39 GLY HA2 H 4.113 0.030 2 397 39 39 GLY HA3 H 3.703 0.030 2 398 39 39 GLY C C 174.285 0.300 1 399 39 39 GLY CA C 45.723 0.300 1 400 39 39 GLY N N 108.626 0.300 1 401 40 40 ARG H H 7.121 0.030 1 402 40 40 ARG HA H 4.739 0.030 1 403 40 40 ARG HB2 H 2.073 0.030 2 404 40 40 ARG HB3 H 1.218 0.030 2 405 40 40 ARG HD2 H 2.610 0.030 2 406 40 40 ARG HD3 H 2.061 0.030 2 407 40 40 ARG HE H 6.448 0.030 1 408 40 40 ARG HG2 H 1.169 0.030 2 409 40 40 ARG HG3 H 0.965 0.030 2 410 40 40 ARG C C 175.140 0.300 1 411 40 40 ARG CA C 53.404 0.300 1 412 40 40 ARG CB C 34.517 0.300 1 413 40 40 ARG CD C 42.939 0.300 1 414 40 40 ARG CG C 27.639 0.300 1 415 40 40 ARG N N 118.710 0.300 1 416 40 40 ARG NE N 84.208 0.300 1 417 41 41 THR H H 8.288 0.030 1 418 41 41 THR HA H 4.449 0.030 1 419 41 41 THR HB H 4.758 0.030 1 420 41 41 THR HG2 H 1.291 0.030 1 421 41 41 THR C C 176.431 0.300 1 422 41 41 THR CA C 61.442 0.300 1 423 41 41 THR CB C 70.820 0.300 1 424 41 41 THR CG2 C 21.756 0.300 1 425 41 41 THR N N 109.303 0.300 1 426 42 42 ALA H H 9.279 0.030 1 427 42 42 ALA HA H 4.009 0.030 1 428 42 42 ALA HB H 1.468 0.030 1 429 42 42 ALA C C 179.436 0.300 1 430 42 42 ALA CA C 56.658 0.300 1 431 42 42 ALA CB C 17.833 0.300 1 432 42 42 ALA N N 125.873 0.300 1 433 43 43 ALA H H 8.485 0.030 1 434 43 43 ALA HA H 3.967 0.030 1 435 43 43 ALA HB H 1.407 0.030 1 436 43 43 ALA C C 180.575 0.300 1 437 43 43 ALA CA C 55.177 0.300 1 438 43 43 ALA CB C 18.387 0.300 1 439 43 43 ALA N N 118.905 0.300 1 440 44 44 GLN H H 7.853 0.030 1 441 44 44 GLN HA H 4.189 0.030 1 442 44 44 GLN HB2 H 2.536 0.030 2 443 44 44 GLN HB3 H 2.178 0.030 2 444 44 44 GLN HE21 H 7.630 0.030 2 445 44 44 GLN HE22 H 6.925 0.030 2 446 44 44 GLN HG2 H 2.599 0.030 1 447 44 44 GLN HG3 H 2.599 0.030 1 448 44 44 GLN C C 180.315 0.300 1 449 44 44 GLN CA C 58.890 0.300 1 450 44 44 GLN CB C 28.939 0.300 1 451 44 44 GLN CG C 35.017 0.300 1 452 44 44 GLN N N 117.587 0.300 1 453 44 44 GLN NE2 N 111.645 0.300 1 454 45 45 CYS H H 8.380 0.030 1 455 45 45 CYS HA H 4.324 0.030 1 456 45 45 CYS HB2 H 3.476 0.030 2 457 45 45 CYS HB3 H 2.841 0.030 2 458 45 45 CYS C C 174.594 0.300 1 459 45 45 CYS CA C 64.933 0.300 1 460 45 45 CYS CB C 27.536 0.300 1 461 45 45 CYS N N 118.365 0.300 1 462 46 46 LEU H H 7.531 0.030 1 463 46 46 LEU HA H 2.618 0.030 1 464 46 46 LEU HB2 H 1.206 0.030 2 465 46 46 LEU HB3 H 0.142 0.030 2 466 46 46 LEU HD1 H 0.638 0.030 1 467 46 46 LEU HD2 H 0.641 0.030 1 468 46 46 LEU HG H 1.148 0.030 1 469 46 46 LEU C C 177.845 0.300 1 470 46 46 LEU CA C 57.883 0.300 1 471 46 46 LEU CB C 40.976 0.300 1 472 46 46 LEU CD1 C 25.282 0.300 2 473 46 46 LEU CD2 C 22.724 0.300 2 474 46 46 LEU CG C 26.929 0.300 1 475 46 46 LEU N N 121.105 0.300 1 476 47 47 GLU H H 7.922 0.030 1 477 47 47 GLU HA H 3.964 0.030 1 478 47 47 GLU HB2 H 2.084 0.030 2 479 47 47 GLU HB3 H 2.041 0.030 2 480 47 47 GLU HG2 H 2.358 0.030 2 481 47 47 GLU HG3 H 2.196 0.030 2 482 47 47 GLU C C 179.542 0.300 1 483 47 47 GLU CA C 59.103 0.300 1 484 47 47 GLU CB C 29.866 0.300 1 485 47 47 GLU CG C 36.301 0.300 1 486 47 47 GLU N N 116.858 0.300 1 487 48 48 HIS H H 8.157 0.030 1 488 48 48 HIS HA H 4.260 0.030 1 489 48 48 HIS HB2 H 2.776 0.030 2 490 48 48 HIS HB3 H 2.080 0.030 2 491 48 48 HIS HD2 H 5.241 0.030 1 492 48 48 HIS HE1 H 7.778 0.030 1 493 48 48 HIS C C 176.220 0.300 1 494 48 48 HIS CA C 58.936 0.300 1 495 48 48 HIS CB C 29.458 0.300 1 496 48 48 HIS CD2 C 116.574 0.300 1 497 48 48 HIS CE1 C 137.366 0.300 1 498 48 48 HIS N N 118.753 0.300 1 499 49 49 TYR H H 8.334 0.030 1 500 49 49 TYR HA H 3.891 0.030 1 501 49 49 TYR HB2 H 3.064 0.030 1 502 49 49 TYR HB3 H 3.064 0.030 1 503 49 49 TYR HD1 H 6.993 0.030 1 504 49 49 TYR HD2 H 6.993 0.030 1 505 49 49 TYR HE1 H 6.923 0.030 1 506 49 49 TYR HE2 H 6.923 0.030 1 507 49 49 TYR C C 176.406 0.300 1 508 49 49 TYR CA C 62.003 0.300 1 509 49 49 TYR CB C 39.313 0.300 1 510 49 49 TYR CD1 C 132.691 0.300 1 511 49 49 TYR CD2 C 132.691 0.300 1 512 49 49 TYR CE1 C 118.779 0.300 1 513 49 49 TYR CE2 C 118.779 0.300 1 514 49 49 TYR N N 120.387 0.300 1 515 50 50 GLU H H 8.111 0.030 1 516 50 50 GLU HA H 3.632 0.030 1 517 50 50 GLU HB2 H 2.055 0.030 2 518 50 50 GLU HB3 H 1.937 0.030 2 519 50 50 GLU HG2 H 2.614 0.030 2 520 50 50 GLU HG3 H 2.175 0.030 2 521 50 50 GLU C C 179.263 0.300 1 522 50 50 GLU CA C 59.943 0.300 1 523 50 50 GLU CB C 29.112 0.300 1 524 50 50 GLU CG C 37.331 0.300 1 525 50 50 GLU N N 116.379 0.300 1 526 51 51 PHE H H 7.580 0.030 1 527 51 51 PHE HA H 4.197 0.030 1 528 51 51 PHE HB2 H 3.137 0.030 2 529 51 51 PHE HB3 H 2.981 0.030 2 530 51 51 PHE HD1 H 6.826 0.030 1 531 51 51 PHE HD2 H 6.826 0.030 1 532 51 51 PHE HE1 H 7.290 0.030 1 533 51 51 PHE HE2 H 7.290 0.030 1 534 51 51 PHE HZ H 7.288 0.030 1 535 51 51 PHE C C 177.334 0.300 1 536 51 51 PHE CA C 60.773 0.300 1 537 51 51 PHE CB C 38.478 0.300 1 538 51 51 PHE CD1 C 131.953 0.300 1 539 51 51 PHE CD2 C 131.953 0.300 1 540 51 51 PHE CE1 C 131.215 0.300 1 541 51 51 PHE CE2 C 131.215 0.300 1 542 51 51 PHE CZ C 129.902 0.300 1 543 51 51 PHE N N 120.661 0.300 1 544 52 52 LEU H H 8.117 0.030 1 545 52 52 LEU HA H 3.517 0.030 1 546 52 52 LEU HB2 H 1.783 0.030 2 547 52 52 LEU HB3 H 1.167 0.030 2 548 52 52 LEU HD1 H 0.703 0.030 1 549 52 52 LEU HD2 H 0.687 0.030 1 550 52 52 LEU HG H 1.355 0.030 1 551 52 52 LEU C C 180.186 0.300 1 552 52 52 LEU CA C 57.145 0.300 1 553 52 52 LEU CB C 41.376 0.300 1 554 52 52 LEU CD1 C 26.398 0.300 2 555 52 52 LEU CD2 C 21.750 0.300 2 556 52 52 LEU CG C 26.115 0.300 1 557 52 52 LEU N N 120.481 0.300 1 558 53 53 LEU H H 7.947 0.030 1 559 53 53 LEU HA H 3.818 0.030 1 560 53 53 LEU HB2 H 1.449 0.030 2 561 53 53 LEU HB3 H 1.306 0.030 2 562 53 53 LEU HD1 H 0.513 0.030 1 563 53 53 LEU HD2 H 0.542 0.030 1 564 53 53 LEU HG H 1.226 0.030 1 565 53 53 LEU C C 179.491 0.300 1 566 53 53 LEU CA C 57.250 0.300 1 567 53 53 LEU CB C 41.196 0.300 1 568 53 53 LEU CD1 C 24.707 0.300 2 569 53 53 LEU CD2 C 22.461 0.300 2 570 53 53 LEU CG C 26.929 0.300 1 571 53 53 LEU N N 120.977 0.300 1 572 54 54 ASP H H 7.660 0.030 1 573 54 54 ASP HA H 4.332 0.030 1 574 54 54 ASP HB2 H 2.593 0.030 2 575 54 54 ASP HB3 H 2.570 0.030 2 576 54 54 ASP C C 177.914 0.300 1 577 54 54 ASP CA C 56.424 0.300 1 578 54 54 ASP CB C 41.155 0.300 1 579 54 54 ASP N N 120.245 0.300 1 580 55 55 LYS H H 7.820 0.030 1 581 55 55 LYS HA H 3.857 0.030 1 582 55 55 LYS HB2 H 1.590 0.030 2 583 55 55 LYS HB3 H 1.461 0.030 2 584 55 55 LYS HD2 H 1.437 0.030 1 585 55 55 LYS HD3 H 1.437 0.030 1 586 55 55 LYS HE2 H 2.847 0.030 2 587 55 55 LYS HE3 H 2.763 0.030 2 588 55 55 LYS HG2 H 1.170 0.030 2 589 55 55 LYS HG3 H 1.110 0.030 2 590 55 55 LYS C C 178.466 0.300 1 591 55 55 LYS CA C 57.898 0.300 1 592 55 55 LYS CB C 31.987 0.300 1 593 55 55 LYS CD C 28.927 0.300 1 594 55 55 LYS CE C 42.006 0.300 1 595 55 55 LYS CG C 24.296 0.300 1 596 55 55 LYS N N 119.701 0.300 1 597 56 56 ALA H H 7.722 0.030 1 598 56 56 ALA HA H 4.087 0.030 1 599 56 56 ALA HB H 1.371 0.030 1 600 56 56 ALA C C 178.481 0.300 1 601 56 56 ALA CA C 53.700 0.300 1 602 56 56 ALA CB C 18.495 0.300 1 603 56 56 ALA N N 121.502 0.300 1 604 57 57 ALA H H 7.692 0.030 1 605 57 57 ALA HA H 4.193 0.030 1 606 57 57 ALA HB H 1.407 0.030 1 607 57 57 ALA CA C 53.227 0.300 1 608 57 57 ALA CB C 18.665 0.300 1 609 57 57 ALA N N 120.754 0.300 1 610 58 58 GLN H H 7.839 0.030 1 611 58 58 GLN HA H 4.201 0.030 1 612 58 58 GLN HB2 H 2.127 0.030 2 613 58 58 GLN HB3 H 1.973 0.030 2 614 58 58 GLN HE21 H 7.454 0.030 2 615 58 58 GLN HE22 H 6.751 0.030 2 616 58 58 GLN HG2 H 2.394 0.030 2 617 58 58 GLN HG3 H 2.363 0.030 2 618 58 58 GLN CA C 56.246 0.300 1 619 58 58 GLN CB C 28.866 0.300 1 620 58 58 GLN CG C 33.771 0.300 1 621 58 58 GLN N N 117.642 0.300 1 622 58 58 GLN NE2 N 112.740 0.300 1 623 59 59 ARG H H 8.032 0.030 1 624 59 59 ARG HA H 4.276 0.030 1 625 59 59 ARG HB2 H 1.858 0.030 2 626 59 59 ARG HB3 H 1.779 0.030 2 627 59 59 ARG HD2 H 3.176 0.030 1 628 59 59 ARG HD3 H 3.176 0.030 1 629 59 59 ARG HG2 H 1.647 0.030 2 630 59 59 ARG HG3 H 1.596 0.030 2 631 59 59 ARG CA C 56.592 0.300 1 632 59 59 ARG CB C 30.879 0.300 1 633 59 59 ARG CD C 43.390 0.300 1 634 59 59 ARG CG C 27.083 0.300 1 635 59 59 ARG N N 121.171 0.300 1 636 60 60 ASP H H 8.312 0.030 1 637 60 60 ASP HA H 4.634 0.030 1 638 60 60 ASP HB2 H 2.735 0.030 2 639 60 60 ASP HB3 H 2.634 0.030 2 640 60 60 ASP CA C 54.622 0.300 1 641 60 60 ASP CB C 41.245 0.300 1 642 60 60 ASP N N 120.931 0.300 1 stop_ save_