data_10150 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SANT domain of fission yeast SPCC24B10.08c protein ; _BMRB_accession_number 10150 _BMRB_flat_file_name bmr10150.str _Entry_type new _Submission_date 2007-12-11 _Accession_date 2007-12-11 _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 Tochio N. . . 2 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 5 Umehara T. . . 6 Tanaka A. . . 7 Kigawa T. . . 8 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" 308 "13C chemical shifts" 240 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'update entity name' 2008-12-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SANT domain of fission yeast SPCC24B10.08c 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 Tochio N. . . 2 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 5 Umehara T. . . 6 Tanaka A. . . 7 Kigawa T. . . 8 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 'SPCC24B10.08c protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SPCC24B10.08c protein' $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 'SPCC24B10.08c protein' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; GSSGSSGFDENWGADEELLL IDACETLGLGNWADIADYVG NARTKEECRDHYLKTYIE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PHE 9 ASP 10 GLU 11 ASN 12 TRP 13 GLY 14 ALA 15 ASP 16 GLU 17 GLU 18 LEU 19 LEU 20 LEU 21 ILE 22 ASP 23 ALA 24 CYS 25 GLU 26 THR 27 LEU 28 GLY 29 LEU 30 GLY 31 ASN 32 TRP 33 ALA 34 ASP 35 ILE 36 ALA 37 ASP 38 TYR 39 VAL 40 GLY 41 ASN 42 ALA 43 ARG 44 THR 45 LYS 46 GLU 47 GLU 48 CYS 49 ARG 50 ASP 51 HIS 52 TYR 53 LEU 54 LYS 55 THR 56 TYR 57 ILE 58 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2ELK "Solution Structure Of The Sant Domain Of Fission Yeast Spcc24b10.08c Protein" 100.00 58 100.00 100.00 6.86e-33 EMBL CAB76217 "SAGA complex subunit Ada2 [Schizosaccharomyces pombe]" 87.93 437 100.00 100.00 1.06e-29 REF NP_588011 "SAGA complex subunit Ada2 [Schizosaccharomyces pombe 972h-]" 87.93 437 100.00 100.00 1.06e-29 SP Q9P7J7 "RecName: Full=Transcriptional adapter 2" 87.93 437 100.00 100.00 1.06e-29 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 'Fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 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' . . . . plasmid P060618-06 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 $entity_1 1.2 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _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_software_4 _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution & refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE2 _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 296 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 'SPCC24B10.08c protein' _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 3 3 SER CA C 58.574 0.300 1 2 3 3 SER HA H 4.477 0.030 1 3 3 3 SER CB C 63.686 0.300 1 4 3 3 SER HB2 H 3.883 0.030 2 5 3 3 SER C C 175.067 0.300 1 6 4 4 GLY N N 111.014 0.300 1 7 4 4 GLY H H 8.466 0.030 1 8 4 4 GLY CA C 45.338 0.300 1 9 4 4 GLY HA2 H 4.006 0.030 2 10 4 4 GLY C C 174.344 0.300 1 11 5 5 SER N N 115.891 0.300 1 12 5 5 SER H H 8.294 0.030 1 13 5 5 SER CA C 58.277 0.300 1 14 5 5 SER HA H 4.499 0.030 1 15 5 5 SER CB C 63.850 0.300 1 16 5 5 SER HB2 H 3.862 0.030 2 17 5 5 SER C C 174.840 0.300 1 18 6 6 SER N N 117.946 0.300 1 19 6 6 SER H H 8.479 0.030 1 20 6 6 SER CA C 58.632 0.300 1 21 6 6 SER HA H 4.427 0.030 1 22 6 6 SER CB C 63.855 0.300 1 23 6 6 SER HB2 H 3.852 0.030 2 24 6 6 SER C C 174.852 0.300 1 25 7 7 GLY N N 110.490 0.300 1 26 7 7 GLY H H 8.354 0.030 1 27 7 7 GLY CA C 45.231 0.300 1 28 7 7 GLY HA2 H 3.836 0.030 2 29 7 7 GLY HA3 H 3.898 0.030 2 30 7 7 GLY C C 173.829 0.300 1 31 8 8 PHE N N 119.865 0.300 1 32 8 8 PHE H H 8.094 0.030 1 33 8 8 PHE CA C 57.501 0.300 1 34 8 8 PHE HA H 4.666 0.030 1 35 8 8 PHE CB C 39.743 0.300 1 36 8 8 PHE HB2 H 3.209 0.030 2 37 8 8 PHE HB3 H 2.964 0.030 2 38 8 8 PHE CD1 C 131.820 0.300 1 39 8 8 PHE HD1 H 7.239 0.030 1 40 8 8 PHE CD2 C 131.820 0.300 1 41 8 8 PHE HD2 H 7.239 0.030 1 42 8 8 PHE CE1 C 131.362 0.300 1 43 8 8 PHE HE1 H 7.326 0.030 1 44 8 8 PHE CE2 C 131.362 0.300 1 45 8 8 PHE HE2 H 7.326 0.030 1 46 8 8 PHE CZ C 129.672 0.300 1 47 8 8 PHE HZ H 7.271 0.030 1 48 8 8 PHE C C 175.564 0.300 1 49 9 9 ASP N N 122.084 0.300 1 50 9 9 ASP H H 8.516 0.030 1 51 9 9 ASP CA C 54.372 0.300 1 52 9 9 ASP HA H 4.599 0.030 1 53 9 9 ASP CB C 41.429 0.300 1 54 9 9 ASP HB2 H 2.736 0.030 2 55 9 9 ASP HB3 H 2.594 0.030 2 56 9 9 ASP C C 176.168 0.300 1 57 10 10 GLU N N 121.747 0.300 1 58 10 10 GLU H H 8.489 0.030 1 59 10 10 GLU CA C 56.705 0.300 1 60 10 10 GLU HA H 4.359 0.030 1 61 10 10 GLU CB C 30.039 0.300 1 62 10 10 GLU HB2 H 2.165 0.030 2 63 10 10 GLU HB3 H 1.995 0.030 2 64 10 10 GLU CG C 36.304 0.300 1 65 10 10 GLU HG2 H 2.331 0.030 2 66 10 10 GLU HG3 H 2.302 0.030 2 67 10 10 GLU C C 176.584 0.300 1 68 11 11 ASN N N 119.867 0.300 1 69 11 11 ASN H H 8.479 0.030 1 70 11 11 ASN CA C 53.332 0.300 1 71 11 11 ASN HA H 4.791 0.030 1 72 11 11 ASN CB C 38.906 0.300 1 73 11 11 ASN HB2 H 2.818 0.030 1 74 11 11 ASN HB3 H 2.818 0.030 1 75 11 11 ASN ND2 N 113.548 0.300 1 76 11 11 ASN HD21 H 6.991 0.030 2 77 11 11 ASN HD22 H 7.698 0.030 2 78 11 11 ASN C C 175.284 0.300 1 79 12 12 TRP N N 124.246 0.300 1 80 12 12 TRP H H 8.819 0.030 1 81 12 12 TRP CA C 57.447 0.300 1 82 12 12 TRP HA H 4.338 0.030 1 83 12 12 TRP CB C 29.096 0.300 1 84 12 12 TRP HB2 H 3.022 0.030 2 85 12 12 TRP HB3 H 2.907 0.030 2 86 12 12 TRP CD1 C 124.765 0.300 1 87 12 12 TRP HD1 H 6.897 0.030 1 88 12 12 TRP NE1 N 129.592 0.300 1 89 12 12 TRP HE1 H 10.193 0.030 1 90 12 12 TRP CE3 C 119.822 0.300 1 91 12 12 TRP HE3 H 7.033 0.030 1 92 12 12 TRP CZ2 C 112.480 0.300 1 93 12 12 TRP HZ2 H 6.987 0.030 1 94 12 12 TRP CZ3 C 121.446 0.300 1 95 12 12 TRP HZ3 H 6.943 0.030 1 96 12 12 TRP CH2 C 123.475 0.300 1 97 12 12 TRP HH2 H 7.325 0.030 1 98 12 12 TRP C C 177.403 0.300 1 99 13 13 GLY N N 112.578 0.300 1 100 13 13 GLY H H 9.662 0.030 1 101 13 13 GLY CA C 44.383 0.300 1 102 13 13 GLY HA2 H 4.315 0.030 2 103 13 13 GLY HA3 H 3.989 0.030 2 104 13 13 GLY C C 174.443 0.300 1 105 14 14 ALA N N 124.409 0.300 1 106 14 14 ALA H H 8.805 0.030 1 107 14 14 ALA CA C 55.635 0.300 1 108 14 14 ALA HA H 4.225 0.030 1 109 14 14 ALA CB C 18.565 0.300 1 110 14 14 ALA HB H 1.532 0.030 1 111 14 14 ALA C C 180.546 0.300 1 112 15 15 ASP N N 115.685 0.300 1 113 15 15 ASP H H 8.825 0.030 1 114 15 15 ASP CA C 56.775 0.300 1 115 15 15 ASP HA H 4.416 0.030 1 116 15 15 ASP CB C 39.188 0.300 1 117 15 15 ASP HB2 H 2.787 0.030 2 118 15 15 ASP HB3 H 2.666 0.030 2 119 15 15 ASP C C 178.981 0.300 1 120 16 16 GLU N N 121.445 0.300 1 121 16 16 GLU H H 7.772 0.030 1 122 16 16 GLU CA C 59.380 0.300 1 123 16 16 GLU HA H 4.203 0.030 1 124 16 16 GLU CB C 30.556 0.300 1 125 16 16 GLU HB2 H 2.316 0.030 2 126 16 16 GLU HB3 H 2.127 0.030 2 127 16 16 GLU CG C 37.329 0.300 1 128 16 16 GLU HG2 H 2.354 0.030 2 129 16 16 GLU HG3 H 2.173 0.030 2 130 16 16 GLU C C 178.517 0.300 1 131 17 17 GLU N N 118.709 0.300 1 132 17 17 GLU H H 8.363 0.030 1 133 17 17 GLU CA C 59.820 0.300 1 134 17 17 GLU HA H 4.429 0.030 1 135 17 17 GLU CB C 29.774 0.300 1 136 17 17 GLU HB2 H 2.364 0.030 2 137 17 17 GLU HB3 H 2.283 0.030 2 138 17 17 GLU CG C 36.369 0.300 1 139 17 17 GLU HG2 H 2.570 0.030 2 140 17 17 GLU HG3 H 2.486 0.030 2 141 17 17 GLU C C 179.029 0.300 1 142 18 18 LEU N N 118.004 0.300 1 143 18 18 LEU H H 7.650 0.030 1 144 18 18 LEU CA C 58.128 0.300 1 145 18 18 LEU HA H 4.212 0.030 1 146 18 18 LEU CB C 41.700 0.300 1 147 18 18 LEU HB2 H 1.966 0.030 2 148 18 18 LEU HB3 H 1.738 0.030 2 149 18 18 LEU CG C 26.966 0.300 1 150 18 18 LEU HG H 1.932 0.030 1 151 18 18 LEU CD1 C 25.152 0.300 2 152 18 18 LEU HD1 H 1.006 0.030 1 153 18 18 LEU CD2 C 23.543 0.300 2 154 18 18 LEU HD2 H 0.962 0.030 1 155 18 18 LEU C C 179.871 0.300 1 156 19 19 LEU N N 119.600 0.300 1 157 19 19 LEU H H 7.783 0.030 1 158 19 19 LEU CA C 58.106 0.300 1 159 19 19 LEU HA H 4.390 0.030 1 160 19 19 LEU CB C 43.169 0.300 1 161 19 19 LEU HB2 H 2.247 0.030 2 162 19 19 LEU HB3 H 1.679 0.030 2 163 19 19 LEU CG C 27.301 0.300 1 164 19 19 LEU HG H 1.951 0.030 1 165 19 19 LEU CD1 C 25.828 0.300 2 166 19 19 LEU HD1 H 1.090 0.030 1 167 19 19 LEU CD2 C 23.791 0.300 2 168 19 19 LEU HD2 H 1.020 0.030 1 169 19 19 LEU C C 178.634 0.300 1 170 20 20 LEU N N 120.243 0.300 1 171 20 20 LEU H H 8.364 0.030 1 172 20 20 LEU CA C 58.390 0.300 1 173 20 20 LEU HA H 4.083 0.030 1 174 20 20 LEU CB C 42.005 0.300 1 175 20 20 LEU HB2 H 2.558 0.030 2 176 20 20 LEU HB3 H 1.929 0.030 2 177 20 20 LEU CG C 27.570 0.300 1 178 20 20 LEU HG H 1.798 0.030 1 179 20 20 LEU CD1 C 26.887 0.300 2 180 20 20 LEU HD1 H 1.072 0.030 1 181 20 20 LEU CD2 C 24.435 0.300 2 182 20 20 LEU HD2 H 1.166 0.030 1 183 20 20 LEU C C 178.135 0.300 1 184 21 21 ILE N N 119.379 0.300 1 185 21 21 ILE H H 8.133 0.030 1 186 21 21 ILE CA C 64.962 0.300 1 187 21 21 ILE HA H 3.685 0.030 1 188 21 21 ILE CB C 37.895 0.300 1 189 21 21 ILE HB H 1.998 0.030 1 190 21 21 ILE CG1 C 28.914 0.300 1 191 21 21 ILE HG12 H 1.713 0.030 2 192 21 21 ILE HG13 H 1.234 0.030 2 193 21 21 ILE CG2 C 17.463 0.300 1 194 21 21 ILE HG2 H 0.975 0.030 1 195 21 21 ILE CD1 C 12.671 0.300 1 196 21 21 ILE HD1 H 0.821 0.030 1 197 21 21 ILE C C 178.423 0.300 1 198 22 22 ASP N N 120.464 0.300 1 199 22 22 ASP H H 8.203 0.030 1 200 22 22 ASP CA C 57.332 0.300 1 201 22 22 ASP HA H 4.400 0.030 1 202 22 22 ASP CB C 41.023 0.300 1 203 22 22 ASP HB2 H 2.983 0.030 2 204 22 22 ASP HB3 H 2.828 0.030 2 205 22 22 ASP C C 179.117 0.300 1 206 23 23 ALA N N 123.634 0.300 1 207 23 23 ALA H H 8.819 0.030 1 208 23 23 ALA CA C 55.058 0.300 1 209 23 23 ALA HA H 3.050 0.030 1 210 23 23 ALA CB C 20.405 0.300 1 211 23 23 ALA HB H 1.461 0.030 1 212 23 23 ALA C C 179.042 0.300 1 213 24 24 CYS N N 115.941 0.300 1 214 24 24 CYS H H 8.227 0.030 1 215 24 24 CYS CA C 63.657 0.300 1 216 24 24 CYS HA H 3.524 0.030 1 217 24 24 CYS CB C 27.165 0.300 1 218 24 24 CYS HB2 H 2.733 0.030 2 219 24 24 CYS HB3 H 2.262 0.030 2 220 24 24 CYS C C 177.855 0.300 1 221 25 25 GLU N N 118.624 0.300 1 222 25 25 GLU H H 8.262 0.030 1 223 25 25 GLU CA C 58.829 0.300 1 224 25 25 GLU HA H 3.974 0.030 1 225 25 25 GLU CB C 29.896 0.300 1 226 25 25 GLU HB2 H 2.122 0.030 2 227 25 25 GLU HB3 H 2.031 0.030 2 228 25 25 GLU CG C 36.390 0.300 1 229 25 25 GLU HG2 H 2.405 0.030 2 230 25 25 GLU HG3 H 2.239 0.030 2 231 25 25 GLU C C 178.082 0.300 1 232 26 26 THR N N 113.708 0.300 1 233 26 26 THR H H 8.046 0.030 1 234 26 26 THR CA C 65.448 0.300 1 235 26 26 THR HA H 4.003 0.030 1 236 26 26 THR CB C 69.475 0.300 1 237 26 26 THR HB H 3.953 0.030 1 238 26 26 THR CG2 C 21.321 0.300 1 239 26 26 THR HG2 H 1.192 0.030 1 240 26 26 THR C C 175.986 0.300 1 241 27 27 LEU N N 119.789 0.300 1 242 27 27 LEU H H 8.609 0.030 1 243 27 27 LEU CA C 55.566 0.300 1 244 27 27 LEU HA H 4.238 0.030 1 245 27 27 LEU CB C 42.130 0.300 1 246 27 27 LEU HB2 H 1.764 0.030 2 247 27 27 LEU HB3 H 1.351 0.030 2 248 27 27 LEU CG C 26.964 0.300 1 249 27 27 LEU HG H 1.449 0.030 1 250 27 27 LEU CD1 C 25.906 0.300 2 251 27 27 LEU HD1 H 0.597 0.030 1 252 27 27 LEU CD2 C 22.311 0.300 2 253 27 27 LEU HD2 H 0.784 0.030 1 254 27 27 LEU C C 179.075 0.300 1 255 28 28 GLY N N 107.009 0.300 1 256 28 28 GLY H H 6.965 0.030 1 257 28 28 GLY CA C 44.545 0.300 1 258 28 28 GLY HA2 H 4.057 0.030 2 259 28 28 GLY HA3 H 3.664 0.030 2 260 28 28 GLY C C 173.046 0.300 1 261 29 29 LEU N N 117.364 0.300 1 262 29 29 LEU H H 7.960 0.030 1 263 29 29 LEU CA C 54.626 0.300 1 264 29 29 LEU HA H 3.487 0.030 1 265 29 29 LEU CB C 40.949 0.300 1 266 29 29 LEU HB2 H 1.476 0.030 2 267 29 29 LEU HB3 H 1.397 0.030 2 268 29 29 LEU CG C 27.115 0.300 1 269 29 29 LEU HG H 1.413 0.030 1 270 29 29 LEU CD1 C 23.081 0.300 2 271 29 29 LEU HD1 H 0.410 0.030 1 272 29 29 LEU CD2 C 25.395 0.300 2 273 29 29 LEU HD2 H 0.820 0.030 1 274 29 29 LEU C C 177.460 0.300 1 275 30 30 GLY N N 106.469 0.300 1 276 30 30 GLY H H 7.503 0.030 1 277 30 30 GLY CA C 46.003 0.300 1 278 30 30 GLY HA2 H 3.781 0.030 2 279 30 30 GLY HA3 H 3.638 0.030 2 280 30 30 GLY C C 174.269 0.300 1 281 31 31 ASN N N 117.981 0.300 1 282 31 31 ASN H H 7.643 0.030 1 283 31 31 ASN CA C 52.135 0.300 1 284 31 31 ASN HA H 4.899 0.030 1 285 31 31 ASN CB C 38.492 0.300 1 286 31 31 ASN HB2 H 2.921 0.030 2 287 31 31 ASN HB3 H 2.529 0.030 2 288 31 31 ASN ND2 N 113.868 0.300 1 289 31 31 ASN HD21 H 7.545 0.030 2 290 31 31 ASN HD22 H 6.994 0.030 2 291 31 31 ASN C C 176.436 0.300 1 292 32 32 TRP N N 124.932 0.300 1 293 32 32 TRP H H 8.638 0.030 1 294 32 32 TRP CA C 60.578 0.300 1 295 32 32 TRP HA H 4.257 0.030 1 296 32 32 TRP CB C 29.185 0.300 1 297 32 32 TRP HB2 H 3.602 0.030 2 298 32 32 TRP HB3 H 2.986 0.030 2 299 32 32 TRP CD1 C 127.368 0.300 1 300 32 32 TRP HD1 H 7.389 0.030 1 301 32 32 TRP NE1 N 129.039 0.300 1 302 32 32 TRP HE1 H 10.217 0.030 1 303 32 32 TRP CE3 C 119.942 0.300 1 304 32 32 TRP HE3 H 7.274 0.030 1 305 32 32 TRP CZ2 C 114.109 0.300 1 306 32 32 TRP HZ2 H 7.350 0.030 1 307 32 32 TRP CZ3 C 121.756 0.300 1 308 32 32 TRP HZ3 H 6.615 0.030 1 309 32 32 TRP CH2 C 125.499 0.300 1 310 32 32 TRP HH2 H 6.808 0.030 1 311 32 32 TRP C C 177.477 0.300 1 312 33 33 ALA N N 123.791 0.300 1 313 33 33 ALA H H 8.522 0.030 1 314 33 33 ALA CA C 55.609 0.300 1 315 33 33 ALA HA H 4.245 0.030 1 316 33 33 ALA CB C 17.931 0.300 1 317 33 33 ALA HB H 1.570 0.030 1 318 33 33 ALA C C 179.868 0.300 1 319 34 34 ASP N N 118.553 0.300 1 320 34 34 ASP H H 7.463 0.030 1 321 34 34 ASP CA C 56.937 0.300 1 322 34 34 ASP HA H 4.378 0.030 1 323 34 34 ASP CB C 40.089 0.300 1 324 34 34 ASP HB2 H 2.662 0.030 2 325 34 34 ASP HB3 H 2.544 0.030 2 326 34 34 ASP C C 179.385 0.300 1 327 35 35 ILE N N 121.343 0.300 1 328 35 35 ILE H H 7.308 0.030 1 329 35 35 ILE CA C 64.900 0.300 1 330 35 35 ILE HA H 3.528 0.030 1 331 35 35 ILE CB C 37.842 0.300 1 332 35 35 ILE HB H 2.023 0.030 1 333 35 35 ILE CG1 C 29.311 0.300 1 334 35 35 ILE HG12 H 1.232 0.030 2 335 35 35 ILE HG13 H 0.739 0.030 2 336 35 35 ILE CG2 C 17.574 0.300 1 337 35 35 ILE HG2 H 1.036 0.030 1 338 35 35 ILE CD1 C 12.433 0.300 1 339 35 35 ILE HD1 H 0.106 0.030 1 340 35 35 ILE C C 176.832 0.300 1 341 36 36 ALA N N 122.328 0.300 1 342 36 36 ALA H H 8.446 0.030 1 343 36 36 ALA CA C 55.724 0.300 1 344 36 36 ALA HA H 4.281 0.030 1 345 36 36 ALA CB C 17.153 0.300 1 346 36 36 ALA HB H 1.473 0.030 1 347 36 36 ALA C C 181.002 0.300 1 348 37 37 ASP N N 119.092 0.300 1 349 37 37 ASP H H 7.997 0.030 1 350 37 37 ASP CA C 57.105 0.300 1 351 37 37 ASP HA H 4.392 0.030 1 352 37 37 ASP CB C 40.808 0.300 1 353 37 37 ASP HB2 H 2.818 0.030 2 354 37 37 ASP HB3 H 2.716 0.030 2 355 37 37 ASP C C 177.292 0.300 1 356 38 38 TYR N N 121.825 0.300 1 357 38 38 TYR H H 7.648 0.030 1 358 38 38 TYR CA C 60.838 0.300 1 359 38 38 TYR HA H 4.046 0.030 1 360 38 38 TYR CB C 39.411 0.300 1 361 38 38 TYR HB2 H 3.316 0.030 2 362 38 38 TYR HB3 H 3.002 0.030 2 363 38 38 TYR CD1 C 133.754 0.300 1 364 38 38 TYR HD1 H 7.025 0.030 1 365 38 38 TYR CD2 C 133.754 0.300 1 366 38 38 TYR HD2 H 7.025 0.030 1 367 38 38 TYR CE1 C 118.252 0.300 1 368 38 38 TYR HE1 H 6.895 0.030 1 369 38 38 TYR CE2 C 118.252 0.300 1 370 38 38 TYR HE2 H 6.895 0.030 1 371 38 38 TYR C C 177.306 0.300 1 372 39 39 VAL N N 118.437 0.300 1 373 39 39 VAL H H 8.306 0.030 1 374 39 39 VAL CA C 65.398 0.300 1 375 39 39 VAL HA H 3.707 0.030 1 376 39 39 VAL CB C 32.833 0.300 1 377 39 39 VAL HB H 2.220 0.030 1 378 39 39 VAL CG1 C 21.759 0.300 2 379 39 39 VAL HG1 H 1.080 0.030 1 380 39 39 VAL CG2 C 23.281 0.300 2 381 39 39 VAL HG2 H 1.258 0.030 1 382 39 39 VAL C C 177.244 0.300 1 383 40 40 GLY N N 105.738 0.300 1 384 40 40 GLY H H 8.117 0.030 1 385 40 40 GLY CA C 45.890 0.300 1 386 40 40 GLY HA2 H 3.896 0.030 2 387 40 40 GLY HA3 H 3.694 0.030 2 388 40 40 GLY C C 173.930 0.300 1 389 41 41 ASN N N 116.713 0.300 1 390 41 41 ASN H H 8.620 0.030 1 391 41 41 ASN CA C 54.192 0.300 1 392 41 41 ASN HA H 4.253 0.030 1 393 41 41 ASN CB C 38.370 0.300 1 394 41 41 ASN HB2 H 2.909 0.030 2 395 41 41 ASN HB3 H 2.623 0.030 2 396 41 41 ASN ND2 N 113.392 0.300 1 397 41 41 ASN HD21 H 7.668 0.030 2 398 41 41 ASN HD22 H 6.797 0.030 2 399 41 41 ASN C C 173.935 0.300 1 400 42 42 ALA N N 115.074 0.300 1 401 42 42 ALA H H 8.425 0.030 1 402 42 42 ALA CA C 52.968 0.300 1 403 42 42 ALA HA H 3.876 0.030 1 404 42 42 ALA CB C 17.871 0.300 1 405 42 42 ALA HB H 1.377 0.030 1 406 42 42 ALA C C 177.531 0.300 1 407 43 43 ARG N N 119.427 0.300 1 408 43 43 ARG H H 7.773 0.030 1 409 43 43 ARG CA C 54.411 0.300 1 410 43 43 ARG HA H 4.447 0.030 1 411 43 43 ARG CB C 30.954 0.300 1 412 43 43 ARG HB2 H 1.905 0.030 2 413 43 43 ARG HB3 H 1.484 0.030 2 414 43 43 ARG CG C 25.261 0.300 1 415 43 43 ARG HG2 H 0.996 0.030 2 416 43 43 ARG HG3 H 1.492 0.030 2 417 43 43 ARG CD C 42.973 0.300 1 418 43 43 ARG HD2 H 2.809 0.030 2 419 43 43 ARG HD3 H 2.118 0.030 2 420 43 43 ARG NE N 83.747 0.300 1 421 43 43 ARG HE H 6.765 0.030 1 422 43 43 ARG C C 177.734 0.300 1 423 44 44 THR N N 113.165 0.300 1 424 44 44 THR H H 8.918 0.030 1 425 44 44 THR CA C 60.337 0.300 1 426 44 44 THR HA H 4.625 0.030 1 427 44 44 THR CB C 72.316 0.300 1 428 44 44 THR HB H 4.841 0.030 1 429 44 44 THR CG2 C 22.007 0.300 1 430 44 44 THR HG2 H 1.410 0.030 1 431 44 44 THR C C 177.134 0.300 1 432 45 45 LYS N N 121.142 0.300 1 433 45 45 LYS H H 9.432 0.030 1 434 45 45 LYS CA C 59.938 0.300 1 435 45 45 LYS HA H 4.137 0.030 1 436 45 45 LYS CB C 32.188 0.300 1 437 45 45 LYS HB2 H 1.875 0.030 2 438 45 45 LYS HB3 H 1.710 0.030 2 439 45 45 LYS CG C 23.855 0.300 1 440 45 45 LYS HG2 H 1.280 0.030 2 441 45 45 LYS HG3 H 1.651 0.030 2 442 45 45 LYS CD C 30.354 0.300 1 443 45 45 LYS HD2 H 1.736 0.030 2 444 45 45 LYS HD3 H 1.712 0.030 2 445 45 45 LYS CE C 42.305 0.300 1 446 45 45 LYS HE2 H 3.181 0.030 2 447 45 45 LYS HE3 H 3.080 0.030 2 448 45 45 LYS C C 177.330 0.300 1 449 46 46 GLU N N 120.446 0.300 1 450 46 46 GLU H H 8.577 0.030 1 451 46 46 GLU CA C 61.051 0.300 1 452 46 46 GLU HA H 3.716 0.030 1 453 46 46 GLU CB C 28.270 0.300 1 454 46 46 GLU HB2 H 2.116 0.030 2 455 46 46 GLU HB3 H 1.905 0.030 2 456 46 46 GLU CG C 37.585 0.300 1 457 46 46 GLU HG2 H 2.596 0.030 2 458 46 46 GLU HG3 H 2.149 0.030 2 459 46 46 GLU C C 178.200 0.300 1 460 47 47 GLU N N 119.411 0.300 1 461 47 47 GLU H H 7.874 0.030 1 462 47 47 GLU CA C 59.209 0.300 1 463 47 47 GLU HA H 4.139 0.030 1 464 47 47 GLU CB C 30.970 0.300 1 465 47 47 GLU HB2 H 2.470 0.030 2 466 47 47 GLU HB3 H 2.218 0.030 2 467 47 47 GLU CG C 37.829 0.300 1 468 47 47 GLU HG2 H 2.466 0.030 1 469 47 47 GLU HG3 H 2.466 0.030 1 470 47 47 GLU C C 180.380 0.300 1 471 48 48 CYS N N 117.778 0.300 1 472 48 48 CYS H H 8.354 0.030 1 473 48 48 CYS CA C 65.002 0.300 1 474 48 48 CYS HA H 4.331 0.030 1 475 48 48 CYS CB C 27.262 0.300 1 476 48 48 CYS HB2 H 3.429 0.030 2 477 48 48 CYS HB3 H 2.812 0.030 2 478 48 48 CYS C C 174.443 0.300 1 479 49 49 ARG N N 121.012 0.300 1 480 49 49 ARG H H 7.364 0.030 1 481 49 49 ARG CA C 58.352 0.300 1 482 49 49 ARG HA H 1.940 0.030 1 483 49 49 ARG CB C 29.691 0.300 1 484 49 49 ARG HB2 H 1.243 0.030 2 485 49 49 ARG HB3 H 0.040 0.030 2 486 49 49 ARG CG C 26.546 0.300 1 487 49 49 ARG HG2 H 0.879 0.030 2 488 49 49 ARG HG3 H 0.560 0.030 2 489 49 49 ARG CD C 43.280 0.300 1 490 49 49 ARG HD2 H 2.767 0.030 2 491 49 49 ARG HD3 H 2.602 0.030 2 492 49 49 ARG C C 177.306 0.300 1 493 50 50 ASP N N 116.931 0.300 1 494 50 50 ASP H H 8.183 0.030 1 495 50 50 ASP CA C 57.267 0.300 1 496 50 50 ASP HA H 4.170 0.030 1 497 50 50 ASP CB C 40.569 0.300 1 498 50 50 ASP HB2 H 2.653 0.030 2 499 50 50 ASP HB3 H 2.539 0.030 2 500 50 50 ASP C C 178.695 0.300 1 501 51 51 HIS N N 116.759 0.300 1 502 51 51 HIS H H 8.276 0.030 1 503 51 51 HIS CA C 59.374 0.300 1 504 51 51 HIS HA H 3.986 0.030 1 505 51 51 HIS CB C 28.534 0.300 1 506 51 51 HIS HB2 H 2.994 0.030 2 507 51 51 HIS HB3 H 2.442 0.030 2 508 51 51 HIS CD2 C 117.909 0.300 1 509 51 51 HIS HD2 H 5.673 0.030 1 510 51 51 HIS CE1 C 136.629 0.300 1 511 51 51 HIS HE1 H 8.130 0.030 1 512 51 51 HIS C C 177.514 0.300 1 513 52 52 TYR N N 121.013 0.300 1 514 52 52 TYR H H 8.364 0.030 1 515 52 52 TYR CA C 62.363 0.300 1 516 52 52 TYR HA H 3.951 0.030 1 517 52 52 TYR CB C 39.610 0.300 1 518 52 52 TYR HB2 H 3.218 0.030 1 519 52 52 TYR HB3 H 3.218 0.030 1 520 52 52 TYR CD1 C 133.330 0.300 1 521 52 52 TYR HD1 H 6.992 0.030 1 522 52 52 TYR CD2 C 133.330 0.300 1 523 52 52 TYR HD2 H 6.992 0.030 1 524 52 52 TYR CE1 C 118.497 0.300 1 525 52 52 TYR HE1 H 6.664 0.030 1 526 52 52 TYR CE2 C 118.497 0.300 1 527 52 52 TYR HE2 H 6.664 0.030 1 528 52 52 TYR C C 177.492 0.300 1 529 53 53 LEU N N 117.616 0.300 1 530 53 53 LEU H H 8.354 0.030 1 531 53 53 LEU CA C 57.261 0.300 1 532 53 53 LEU HA H 3.985 0.030 1 533 53 53 LEU CB C 41.403 0.300 1 534 53 53 LEU HB2 H 1.823 0.030 2 535 53 53 LEU HB3 H 1.486 0.030 2 536 53 53 LEU CG C 27.131 0.300 1 537 53 53 LEU HG H 1.970 0.030 1 538 53 53 LEU CD1 C 25.641 0.300 2 539 53 53 LEU HD1 H 0.897 0.030 1 540 53 53 LEU CD2 C 22.749 0.300 2 541 53 53 LEU HD2 H 1.017 0.030 1 542 53 53 LEU C C 178.921 0.300 1 543 54 54 LYS N N 116.037 0.300 1 544 54 54 LYS H H 7.468 0.030 1 545 54 54 LYS CA C 57.859 0.300 1 546 54 54 LYS HA H 4.006 0.030 1 547 54 54 LYS CB C 32.668 0.300 1 548 54 54 LYS HB2 H 1.712 0.030 2 549 54 54 LYS HB3 H 1.639 0.030 2 550 54 54 LYS CG C 25.129 0.300 1 551 54 54 LYS HG2 H 1.375 0.030 2 552 54 54 LYS HG3 H 1.313 0.030 2 553 54 54 LYS CD C 29.119 0.300 1 554 54 54 LYS HD2 H 1.533 0.030 1 555 54 54 LYS HD3 H 1.533 0.030 1 556 54 54 LYS CE C 42.064 0.300 1 557 54 54 LYS HE2 H 2.866 0.030 1 558 54 54 LYS HE3 H 2.866 0.030 1 559 54 54 LYS C C 177.318 0.300 1 560 55 55 THR N N 111.885 0.300 1 561 55 55 THR H H 7.259 0.030 1 562 55 55 THR CA C 63.882 0.300 1 563 55 55 THR HA H 3.864 0.030 1 564 55 55 THR CB C 69.759 0.300 1 565 55 55 THR HB H 3.442 0.030 1 566 55 55 THR CG2 C 20.811 0.300 1 567 55 55 THR HG2 H 0.473 0.030 1 568 55 55 THR C C 174.423 0.300 1 569 56 56 TYR N N 120.015 0.300 1 570 56 56 TYR H H 7.767 0.030 1 571 56 56 TYR CA C 58.699 0.300 1 572 56 56 TYR HA H 4.388 0.030 1 573 56 56 TYR CB C 38.568 0.300 1 574 56 56 TYR HB2 H 2.794 0.030 2 575 56 56 TYR HB3 H 2.124 0.030 2 576 56 56 TYR CD1 C 133.324 0.300 1 577 56 56 TYR HD1 H 6.875 0.030 1 578 56 56 TYR CD2 C 133.324 0.300 1 579 56 56 TYR HD2 H 6.875 0.030 1 580 56 56 TYR CE1 C 117.643 0.300 1 581 56 56 TYR HE1 H 6.654 0.030 1 582 56 56 TYR CE2 C 117.643 0.300 1 583 56 56 TYR HE2 H 6.654 0.030 1 584 56 56 TYR C C 175.031 0.300 1 585 57 57 ILE N N 121.611 0.300 1 586 57 57 ILE H H 7.376 0.030 1 587 57 57 ILE CA C 60.560 0.300 1 588 57 57 ILE HA H 4.155 0.030 1 589 57 57 ILE CB C 38.585 0.300 1 590 57 57 ILE HB H 1.944 0.030 1 591 57 57 ILE CG1 C 27.135 0.300 1 592 57 57 ILE HG12 H 1.384 0.030 2 593 57 57 ILE HG13 H 1.155 0.030 2 594 57 57 ILE CG2 C 17.399 0.300 1 595 57 57 ILE HG2 H 0.858 0.030 1 596 57 57 ILE CD1 C 12.020 0.300 1 597 57 57 ILE HD1 H 0.821 0.030 1 598 57 57 ILE C C 175.122 0.300 1 599 58 58 GLU N N 129.417 0.300 1 600 58 58 GLU H H 7.969 0.030 1 601 58 58 GLU CA C 58.257 0.300 1 602 58 58 GLU HA H 4.001 0.030 1 603 58 58 GLU CB C 31.112 0.300 1 604 58 58 GLU HB2 H 1.977 0.030 2 605 58 58 GLU HB3 H 1.861 0.030 2 606 58 58 GLU CG C 36.844 0.300 1 607 58 58 GLU HG2 H 2.181 0.030 1 608 58 58 GLU HG3 H 2.181 0.030 1 609 58 58 GLU C C 181.090 0.300 1 stop_ save_