data_50300 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific resonance assignments of the Chlamydomonas reinhardtii SAS-6 N-terminal domain, F145E variant ; _BMRB_accession_number 50300 _BMRB_flat_file_name bmr50300.str _Entry_type original _Submission_date 2020-05-28 _Accession_date 2020-05-28 _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 Busch Julia M.C. . 2 Vakonakis Ioannis . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 133 "13C chemical shifts" 410 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-30 update BMRB 'update entry citation' 2020-09-01 original author 'original release' stop_ _Original_release_date 2020-05-28 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerization ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32873708 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Busch Julia M.C. . 2 Matsoukas Minos-Timotheos . . 3 Musgaard Maria . . 4 Spyroulias Georgios A. . 5 Biggin Philip C. . 6 Vakonakis Ioannis . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 295 _Journal_issue 52 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17922 _Page_last 17934 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Chlamydomonas reinhardtii SAS-6 N-terminal domain, F145E variant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CrSAS-6N F145E' $entity_1 stop_ _System_molecular_weight 18075 _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 entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Centrosome structural protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 161 _Mol_residue_sequence ; GPMPLLLDDGDPKAQTGFDL STATTLFWRPVPVHVKQQDR EDVLEELTFRILTGVAKQNH NLRILRIHISSDSDLFFLHT LEVSEEDFQSLKNDQGILVD FASFPGKIISLLEKCILAQP GDSPRFQAVLTIRGGESVFK IVEINDEKQLPHITLAFRPG N ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 PRO 5 LEU 6 LEU 7 LEU 8 ASP 9 ASP 10 GLY 11 ASP 12 PRO 13 LYS 14 ALA 15 GLN 16 THR 17 GLY 18 PHE 19 ASP 20 LEU 21 SER 22 THR 23 ALA 24 THR 25 THR 26 LEU 27 PHE 28 TRP 29 ARG 30 PRO 31 VAL 32 PRO 33 VAL 34 HIS 35 VAL 36 LYS 37 GLN 38 GLN 39 ASP 40 ARG 41 GLU 42 ASP 43 VAL 44 LEU 45 GLU 46 GLU 47 LEU 48 THR 49 PHE 50 ARG 51 ILE 52 LEU 53 THR 54 GLY 55 VAL 56 ALA 57 LYS 58 GLN 59 ASN 60 HIS 61 ASN 62 LEU 63 ARG 64 ILE 65 LEU 66 ARG 67 ILE 68 HIS 69 ILE 70 SER 71 SER 72 ASP 73 SER 74 ASP 75 LEU 76 PHE 77 PHE 78 LEU 79 HIS 80 THR 81 LEU 82 GLU 83 VAL 84 SER 85 GLU 86 GLU 87 ASP 88 PHE 89 GLN 90 SER 91 LEU 92 LYS 93 ASN 94 ASP 95 GLN 96 GLY 97 ILE 98 LEU 99 VAL 100 ASP 101 PHE 102 ALA 103 SER 104 PHE 105 PRO 106 GLY 107 LYS 108 ILE 109 ILE 110 SER 111 LEU 112 LEU 113 GLU 114 LYS 115 CYS 116 ILE 117 LEU 118 ALA 119 GLN 120 PRO 121 GLY 122 ASP 123 SER 124 PRO 125 ARG 126 PHE 127 GLN 128 ALA 129 VAL 130 LEU 131 THR 132 ILE 133 ARG 134 GLY 135 GLY 136 GLU 137 SER 138 VAL 139 PHE 140 LYS 141 ILE 142 VAL 143 GLU 144 ILE 145 ASN 146 ASP 147 GLU 148 LYS 149 GLN 150 LEU 151 PRO 152 HIS 153 ILE 154 THR 155 LEU 156 ALA 157 PHE 158 ARG 159 PRO 160 GLY 161 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP A9CQL4 SAS-6 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'green algae' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii sas-6 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid pSTCm1 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 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' D2O 5 % 'natural abundance' DSS 50 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name PIPP _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 500 _Details 'Bruker Avance II console, Oxford Instruments 11.7T magnet, TCI cryoprobe' 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 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' 0.38 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'CrSAS-6N F145E' _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 7 7 LEU C C 176.714 0.000 1 2 8 8 ASP H H 8.418 0.003 1 3 8 8 ASP C C 175.897 0.000 1 4 8 8 ASP CA C 54.316 0.022 1 5 8 8 ASP CB C 41.347 0.009 1 6 8 8 ASP N N 121.383 0.019 1 7 9 9 ASP H H 8.252 0.008 1 8 9 9 ASP C C 176.800 0.000 1 9 9 9 ASP CA C 54.579 0.034 1 10 9 9 ASP CB C 41.219 0.041 1 11 9 9 ASP N N 121.059 0.077 1 12 10 10 GLY H H 8.355 0.003 1 13 10 10 GLY C C 173.676 0.000 1 14 10 10 GLY CA C 47.000 3.012 1 15 10 10 GLY N N 108.765 0.011 1 16 11 11 ASP H H 8.121 0.008 1 17 11 11 ASP CA C 52.432 0.000 1 18 11 11 ASP CB C 41.313 0.000 1 19 11 11 ASP N N 121.573 0.021 1 20 12 12 PRO C C 177.666 0.000 1 21 12 12 PRO CA C 63.953 0.024 1 22 12 12 PRO CB C 32.129 0.000 1 23 13 13 LYS H H 8.399 0.004 1 24 13 13 LYS C C 176.768 0.000 1 25 13 13 LYS CA C 56.487 0.032 1 26 13 13 LYS CB C 32.346 0.030 1 27 13 13 LYS N N 119.704 0.035 1 28 14 14 ALA H H 7.991 0.003 1 29 14 14 ALA C C 177.758 0.000 1 30 14 14 ALA CA C 52.731 0.041 1 31 14 14 ALA CB C 19.224 0.012 1 32 14 14 ALA N N 123.674 0.019 1 33 15 15 GLN H H 8.220 0.013 1 34 15 15 GLN C C 175.533 0.000 1 35 15 15 GLN CA C 55.671 0.003 1 36 15 15 GLN CB C 29.467 0.019 1 37 15 15 GLN N N 119.029 0.072 1 38 16 16 THR H H 7.933 0.009 1 39 16 16 THR C C 174.541 0.000 1 40 16 16 THR CA C 60.655 0.037 1 41 16 16 THR CB C 71.098 0.007 1 42 16 16 THR N N 111.930 0.046 1 43 17 17 GLY H H 8.667 0.004 1 44 17 17 GLY C C 173.345 0.000 1 45 17 17 GLY CA C 44.432 0.018 1 46 17 17 GLY N N 109.725 0.018 1 47 18 18 PHE H H 8.850 0.003 1 48 18 18 PHE C C 175.233 0.000 1 49 18 18 PHE CA C 58.939 0.030 1 50 18 18 PHE CB C 40.679 0.036 1 51 18 18 PHE N N 121.726 0.021 1 52 19 19 ASP H H 8.384 0.003 1 53 19 19 ASP C C 176.003 0.000 1 54 19 19 ASP CA C 52.716 0.015 1 55 19 19 ASP CB C 40.362 0.094 1 56 19 19 ASP N N 125.639 0.012 1 57 20 20 LEU H H 8.368 0.004 1 58 20 20 LEU C C 178.787 0.000 1 59 20 20 LEU CA C 57.563 0.006 1 60 20 20 LEU CB C 42.137 0.054 1 61 20 20 LEU N N 127.972 0.023 1 62 21 21 SER H H 8.247 0.004 1 63 21 21 SER C C 175.583 0.000 1 64 21 21 SER CA C 61.545 0.051 1 65 21 21 SER CB C 63.208 0.091 1 66 21 21 SER N N 113.977 0.018 1 67 22 22 THR H H 6.844 0.003 1 68 22 22 THR C C 174.009 0.000 1 69 22 22 THR CA C 60.382 0.036 1 70 22 22 THR CB C 69.447 0.057 1 71 22 22 THR N N 111.580 7.928 1 72 23 23 ALA H H 6.996 0.003 1 73 23 23 ALA C C 177.791 0.000 1 74 23 23 ALA CA C 52.446 0.015 1 75 23 23 ALA CB C 21.718 0.013 1 76 23 23 ALA N N 125.214 0.016 1 77 24 24 THR H H 9.314 0.002 1 78 24 24 THR C C 174.339 0.000 1 79 24 24 THR CA C 61.960 0.032 1 80 24 24 THR CB C 70.902 0.000 1 81 24 24 THR N N 118.757 0.018 1 82 25 25 THR H H 9.165 0.001 1 83 25 25 THR C C 174.219 0.000 1 84 25 25 THR CA C 63.779 0.032 1 85 25 25 THR CB C 69.007 0.000 1 86 25 25 THR N N 123.923 0.005 1 87 26 26 LEU H H 9.178 0.003 1 88 26 26 LEU C C 176.502 0.000 1 89 26 26 LEU CA C 55.166 0.043 1 90 26 26 LEU CB C 44.634 0.003 1 91 26 26 LEU N N 127.775 0.022 1 92 27 27 PHE H H 7.478 0.003 1 93 27 27 PHE C C 173.550 0.000 1 94 27 27 PHE CA C 57.882 0.005 1 95 27 27 PHE CB C 43.774 0.025 1 96 27 27 PHE N N 119.007 0.015 1 97 28 28 TRP H H 8.809 0.004 1 98 28 28 TRP C C 173.741 0.000 1 99 28 28 TRP CA C 54.677 0.003 1 100 28 28 TRP CB C 28.703 0.026 1 101 28 28 TRP N N 131.837 0.030 1 102 29 29 ARG H H 8.323 0.004 1 103 29 29 ARG CA C 54.660 0.000 1 104 29 29 ARG CB C 33.197 0.000 1 105 29 29 ARG N N 123.354 0.011 1 106 30 30 PRO C C 176.534 0.000 1 107 30 30 PRO CA C 61.774 0.025 1 108 30 30 PRO CB C 32.390 0.014 1 109 31 31 VAL H H 9.402 0.006 1 110 31 31 VAL CA C 58.868 0.000 1 111 31 31 VAL CB C 37.774 0.000 1 112 31 31 VAL N N 123.177 0.019 1 113 32 32 PRO C C 176.265 0.000 1 114 32 32 PRO CA C 62.932 0.003 1 115 32 32 PRO CB C 31.572 0.001 1 116 33 33 VAL H H 9.175 0.005 1 117 33 33 VAL C C 174.220 0.000 1 118 33 33 VAL CA C 61.031 0.045 1 119 33 33 VAL CB C 36.043 0.018 1 120 33 33 VAL N N 126.068 0.020 1 121 34 34 HIS H H 9.023 0.003 1 122 34 34 HIS C C 173.788 0.000 1 123 34 34 HIS CA C 56.041 0.007 1 124 34 34 HIS CB C 30.160 0.027 1 125 34 34 HIS N N 127.786 0.016 1 126 35 35 VAL H H 9.458 0.003 1 127 35 35 VAL C C 176.260 0.000 1 128 35 35 VAL CA C 62.632 0.049 1 129 35 35 VAL CB C 32.328 0.037 1 130 35 35 VAL N N 128.609 0.013 1 131 36 36 LYS H H 9.308 0.005 1 132 36 36 LYS C C 174.764 0.000 1 133 36 36 LYS CA C 54.975 0.020 1 134 36 36 LYS CB C 34.215 0.044 1 135 36 36 LYS N N 130.787 0.012 1 136 37 37 GLN H H 8.932 0.002 1 137 37 37 GLN C C 174.637 0.000 1 138 37 37 GLN CA C 54.948 0.031 1 139 37 37 GLN CB C 32.173 0.048 1 140 37 37 GLN N N 122.997 0.015 1 141 38 38 GLN H H 8.600 0.004 1 142 38 38 GLN C C 175.860 0.000 1 143 38 38 GLN CA C 57.782 0.012 1 144 38 38 GLN CB C 28.849 0.026 1 145 38 38 GLN N N 122.951 0.036 1 146 39 39 ASP H H 8.878 0.002 1 147 39 39 ASP C C 174.765 0.000 1 148 39 39 ASP CA C 55.802 0.024 1 149 39 39 ASP CB C 39.864 0.011 1 150 39 39 ASP N N 118.639 0.012 1 151 40 40 ARG H H 7.888 0.003 1 152 40 40 ARG C C 176.273 0.000 1 153 40 40 ARG CA C 54.377 0.034 1 154 40 40 ARG CB C 33.183 0.041 1 155 40 40 ARG N N 117.373 0.018 1 156 41 41 GLU H H 8.589 0.003 1 157 41 41 GLU C C 176.751 0.000 1 158 41 41 GLU CA C 56.501 0.027 1 159 41 41 GLU CB C 30.102 0.015 1 160 41 41 GLU N N 122.130 0.028 1 161 42 42 ASP H H 8.738 0.002 1 162 42 42 ASP C C 175.863 0.000 1 163 42 42 ASP CA C 55.456 0.077 1 164 42 42 ASP CB C 40.991 0.032 1 165 42 42 ASP N N 124.270 0.009 1 166 43 43 VAL H H 8.224 0.003 1 167 43 43 VAL C C 173.265 0.000 1 168 43 43 VAL CA C 60.527 0.034 1 169 43 43 VAL CB C 35.917 0.032 1 170 43 43 VAL N N 118.838 0.070 1 171 44 44 LEU H H 8.310 0.004 1 172 44 44 LEU C C 175.803 0.000 1 173 44 44 LEU CA C 54.055 0.050 1 174 44 44 LEU CB C 42.567 0.024 1 175 44 44 LEU N N 128.154 0.012 1 176 45 45 GLU H H 9.009 0.003 1 177 45 45 GLU C C 174.877 0.000 1 178 45 45 GLU CA C 54.301 0.000 1 179 45 45 GLU CB C 33.839 0.020 1 180 45 45 GLU N N 127.331 0.017 1 181 46 46 GLU H H 8.726 0.003 1 182 46 46 GLU C C 175.770 0.000 1 183 46 46 GLU CA C 56.075 0.023 1 184 46 46 GLU CB C 29.486 0.163 1 185 46 46 GLU N N 122.497 0.062 1 186 47 47 LEU H H 8.580 0.005 1 187 47 47 LEU C C 176.110 0.000 1 188 47 47 LEU CA C 53.252 0.045 1 189 47 47 LEU CB C 43.639 0.060 1 190 47 47 LEU N N 127.435 0.017 1 191 48 48 THR H H 8.944 0.007 1 192 48 48 THR C C 173.371 0.000 1 193 48 48 THR CA C 64.428 0.006 1 194 48 48 THR CB C 68.602 0.004 1 195 48 48 THR N N 120.168 0.024 1 196 49 49 PHE H H 8.673 0.003 1 197 49 49 PHE C C 174.498 0.000 1 198 49 49 PHE CA C 56.946 0.014 1 199 49 49 PHE CB C 42.630 0.048 1 200 49 49 PHE N N 128.557 0.020 1 201 50 50 ARG H H 8.944 0.004 1 202 50 50 ARG C C 175.021 0.000 1 203 50 50 ARG CA C 54.766 0.022 1 204 50 50 ARG CB C 34.245 0.015 1 205 50 50 ARG N N 122.552 0.121 1 206 51 51 ILE H H 9.068 0.006 1 207 51 51 ILE C C 174.272 0.000 1 208 51 51 ILE CA C 60.967 0.022 1 209 51 51 ILE CB C 39.320 0.126 1 210 51 51 ILE N N 125.333 0.025 1 211 52 52 LEU H H 9.621 0.004 1 212 52 52 LEU C C 175.313 0.000 1 213 52 52 LEU CA C 54.206 0.049 1 214 52 52 LEU CB C 46.925 0.014 1 215 52 52 LEU N N 128.297 0.014 1 216 53 53 THR H H 8.875 0.003 1 217 53 53 THR C C 173.546 0.000 1 218 53 53 THR CA C 59.036 0.031 1 219 53 53 THR CB C 71.444 0.029 1 220 53 53 THR N N 111.254 0.014 1 221 54 54 GLY H H 8.639 0.004 1 222 54 54 GLY C C 172.530 0.000 1 223 54 54 GLY CA C 45.955 0.026 1 224 54 54 GLY N N 111.479 0.020 1 225 55 55 VAL H H 9.100 0.004 1 226 55 55 VAL C C 174.574 0.000 1 227 55 55 VAL CA C 58.687 0.037 1 228 55 55 VAL CB C 36.019 0.007 1 229 55 55 VAL N N 118.010 0.015 1 230 56 56 ALA H H 7.749 0.007 1 231 56 56 ALA C C 178.691 0.000 1 232 56 56 ALA CA C 51.119 0.017 1 233 56 56 ALA CB C 19.215 0.015 1 234 56 56 ALA N N 122.204 0.023 1 235 57 57 LYS H H 9.048 0.003 1 236 57 57 LYS C C 178.014 0.000 1 237 57 57 LYS CA C 59.428 0.043 1 238 57 57 LYS CB C 33.414 0.011 1 239 57 57 LYS N N 122.665 0.013 1 240 58 58 GLN H H 8.981 0.003 1 241 58 58 GLN C C 175.600 0.000 1 242 58 58 GLN CA C 55.863 0.019 1 243 58 58 GLN CB C 27.648 0.013 1 244 58 58 GLN N N 113.832 0.024 1 245 59 59 ASN H H 7.135 0.004 1 246 59 59 ASN CA C 53.199 0.000 1 247 59 59 ASN CB C 38.190 0.000 1 248 59 59 ASN N N 116.157 0.057 1 249 60 60 HIS C C 174.269 0.000 1 250 60 60 HIS CA C 57.051 0.058 1 251 60 60 HIS CB C 29.364 0.007 1 252 61 61 ASN H H 7.975 0.006 1 253 61 61 ASN C C 174.234 0.000 1 254 61 61 ASN CA C 53.446 0.002 1 255 61 61 ASN CB C 39.209 0.042 1 256 61 61 ASN N N 114.514 0.013 1 257 62 62 LEU H H 7.755 0.003 1 258 62 62 LEU C C 174.023 0.000 1 259 62 62 LEU CA C 54.222 0.035 1 260 62 62 LEU CB C 42.504 0.026 1 261 62 62 LEU N N 124.355 0.013 1 262 63 63 ARG H H 8.645 0.005 1 263 63 63 ARG C C 176.140 0.000 1 264 63 63 ARG CA C 56.381 0.054 1 265 63 63 ARG CB C 31.873 0.027 1 266 63 63 ARG N N 125.091 0.018 1 267 64 64 ILE H H 8.813 0.003 1 268 64 64 ILE C C 173.636 0.000 1 269 64 64 ILE CA C 60.771 0.043 1 270 64 64 ILE CB C 43.473 0.026 1 271 64 64 ILE N N 120.747 0.016 1 272 65 65 LEU H H 8.890 0.003 1 273 65 65 LEU C C 173.867 0.000 1 274 65 65 LEU CA C 53.329 0.001 1 275 65 65 LEU CB C 45.321 0.023 1 276 65 65 LEU N N 128.582 0.013 1 277 66 66 ARG H H 9.185 0.003 1 278 66 66 ARG C C 174.235 0.000 1 279 66 66 ARG CA C 53.918 0.076 1 280 66 66 ARG CB C 34.915 0.064 1 281 66 66 ARG N N 126.814 0.016 1 282 67 67 ILE H H 9.072 0.007 1 283 67 67 ILE C C 174.139 0.000 1 284 67 67 ILE CA C 60.367 0.000 1 285 67 67 ILE N N 122.115 0.051 1 286 69 69 ILE C C 174.333 0.000 1 287 69 69 ILE CA C 60.498 0.000 1 288 69 69 ILE CB C 39.662 0.000 1 289 70 70 SER H H 9.125 0.012 1 290 70 70 SER C C 172.481 0.000 1 291 70 70 SER CA C 56.946 0.006 1 292 70 70 SER CB C 66.446 0.016 1 293 70 70 SER N N 120.663 0.022 1 294 71 71 SER H H 8.963 0.004 1 295 71 71 SER C C 175.403 0.000 1 296 71 71 SER CA C 55.847 0.065 1 297 71 71 SER CB C 64.840 0.043 1 298 71 71 SER N N 113.122 0.020 1 299 72 72 ASP H H 9.104 0.003 1 300 72 72 ASP C C 176.421 0.000 1 301 72 72 ASP CA C 55.972 0.044 1 302 72 72 ASP CB C 40.667 0.066 1 303 72 72 ASP N N 127.529 0.010 1 304 73 73 SER H H 8.131 0.003 1 305 73 73 SER C C 174.005 0.000 1 306 73 73 SER CA C 58.514 0.036 1 307 73 73 SER CB C 64.079 0.010 1 308 73 73 SER N N 112.653 0.054 1 309 74 74 ASP H H 7.475 0.007 1 310 74 74 ASP N N 121.000 0.034 1 311 80 80 THR C C 172.293 0.000 1 312 81 81 LEU H H 8.815 0.004 1 313 81 81 LEU C C 174.194 0.000 1 314 81 81 LEU CA C 54.189 0.029 1 315 81 81 LEU CB C 44.887 0.045 1 316 81 81 LEU N N 126.846 0.023 1 317 82 82 GLU H H 8.556 0.005 1 318 82 82 GLU C C 174.888 0.000 1 319 82 82 GLU CA C 55.417 0.025 1 320 82 82 GLU CB C 33.085 0.041 1 321 82 82 GLU N N 126.427 0.016 1 322 83 83 VAL H H 9.303 0.003 1 323 83 83 VAL C C 174.125 0.000 1 324 83 83 VAL CA C 60.333 0.004 1 325 83 83 VAL CB C 35.614 0.012 1 326 83 83 VAL N N 124.564 0.025 1 327 84 84 SER H H 9.707 0.003 1 328 84 84 SER C C 175.640 0.000 1 329 84 84 SER CA C 56.472 0.042 1 330 84 84 SER CB C 66.408 0.006 1 331 84 84 SER N N 124.481 0.014 1 332 85 85 GLU H H 8.442 0.003 1 333 85 85 GLU C C 178.021 0.000 1 334 85 85 GLU CA C 59.889 0.009 1 335 85 85 GLU CB C 29.630 0.003 1 336 85 85 GLU N N 120.551 0.023 1 337 86 86 GLU H H 7.459 0.003 1 338 86 86 GLU C C 178.966 0.000 1 339 86 86 GLU CA C 58.726 0.017 1 340 86 86 GLU CB C 29.821 0.024 1 341 86 86 GLU N N 116.760 0.014 1 342 87 87 ASP H H 7.700 0.003 1 343 87 87 ASP C C 178.523 0.000 1 344 87 87 ASP CA C 56.389 0.039 1 345 87 87 ASP CB C 41.039 0.068 1 346 87 87 ASP N N 121.127 0.013 1 347 88 88 PHE H H 8.324 0.004 1 348 88 88 PHE C C 175.441 0.000 1 349 88 88 PHE CA C 61.117 0.033 1 350 88 88 PHE CB C 39.842 0.013 1 351 88 88 PHE N N 120.278 0.059 1 352 89 89 GLN H H 7.729 0.006 1 353 89 89 GLN C C 177.576 0.000 1 354 89 89 GLN CA C 58.670 0.074 1 355 89 89 GLN CB C 27.891 0.038 1 356 89 89 GLN N N 115.792 0.012 1 357 90 90 SER H H 7.530 0.004 1 358 90 90 SER C C 175.658 0.000 1 359 90 90 SER CA C 60.736 0.034 1 360 90 90 SER CB C 62.994 0.042 1 361 90 90 SER N N 112.406 0.014 1 362 91 91 LEU H H 7.283 0.003 1 363 91 91 LEU C C 178.711 0.000 1 364 91 91 LEU CA C 57.495 0.050 1 365 91 91 LEU CB C 42.395 0.028 1 366 91 91 LEU N N 122.930 0.021 1 367 92 92 LYS H H 8.084 0.003 1 368 92 92 LYS C C 178.199 0.000 1 369 92 92 LYS CA C 59.246 0.007 1 370 92 92 LYS CB C 31.601 0.003 1 371 92 92 LYS N N 118.773 0.024 1 372 93 93 ASN H H 7.692 0.003 1 373 93 93 ASN C C 176.554 0.000 1 374 93 93 ASN CA C 55.010 0.031 1 375 93 93 ASN CB C 38.569 0.028 1 376 93 93 ASN N N 117.057 0.016 1 377 94 94 ASP H H 8.053 0.004 1 378 94 94 ASP C C 177.282 0.000 1 379 94 94 ASP CA C 56.179 0.031 1 380 94 94 ASP CB C 41.425 0.020 1 381 94 94 ASP N N 118.980 0.022 1 382 95 95 GLN H H 7.833 0.004 1 383 95 95 GLN C C 176.253 0.000 1 384 95 95 GLN CA C 54.905 0.011 1 385 95 95 GLN CB C 29.368 0.013 1 386 95 95 GLN N N 114.443 0.024 1 387 96 96 GLY H H 7.912 0.004 1 388 96 96 GLY C C 174.349 0.000 1 389 96 96 GLY CA C 46.655 0.026 1 390 96 96 GLY N N 110.197 0.053 1 391 97 97 ILE H H 7.470 0.002 1 392 97 97 ILE C C 175.313 0.000 1 393 97 97 ILE CA C 60.819 0.000 1 394 97 97 ILE CB C 39.562 0.000 1 395 97 97 ILE N N 117.194 0.026 1 396 98 98 LEU C C 177.287 0.000 1 397 98 98 LEU CA C 55.509 0.000 1 398 98 98 LEU CB C 42.236 0.062 1 399 99 99 VAL H H 7.432 0.003 1 400 99 99 VAL C C 173.913 0.000 1 401 99 99 VAL CA C 60.247 0.024 1 402 99 99 VAL CB C 34.140 0.010 1 403 99 99 VAL N N 115.304 0.013 1 404 100 100 ASP H H 7.933 0.003 1 405 100 100 ASP C C 175.807 0.000 1 406 100 100 ASP CA C 52.570 0.006 1 407 100 100 ASP CB C 42.161 0.040 1 408 100 100 ASP N N 118.472 0.009 1 409 101 101 PHE H H 8.790 0.003 1 410 101 101 PHE C C 177.838 0.000 1 411 101 101 PHE CA C 61.659 0.012 1 412 101 101 PHE CB C 39.094 0.046 1 413 101 101 PHE N N 120.795 0.026 1 414 102 102 ALA H H 8.407 0.003 1 415 102 102 ALA C C 180.086 0.000 1 416 102 102 ALA CA C 54.625 0.006 1 417 102 102 ALA CB C 18.259 0.012 1 418 102 102 ALA N N 118.884 0.016 1 419 103 103 SER H H 7.825 0.003 1 420 103 103 SER C C 174.777 0.000 1 421 103 103 SER CA C 59.318 0.016 1 422 103 103 SER CB C 63.773 0.005 1 423 103 103 SER N N 111.688 0.019 1 424 104 104 PHE H H 7.789 0.002 1 425 104 104 PHE CA C 61.217 0.000 1 426 104 104 PHE CB C 37.200 0.000 1 427 104 104 PHE N N 123.326 0.020 1 428 105 105 PRO C C 177.626 0.000 1 429 105 105 PRO CA C 66.441 0.020 1 430 105 105 PRO CB C 29.846 0.014 1 431 106 106 GLY H H 8.050 0.004 1 432 106 106 GLY C C 176.580 0.000 1 433 106 106 GLY CA C 46.825 0.027 1 434 106 106 GLY N N 103.462 0.015 1 435 107 107 LYS H H 7.744 0.003 1 436 107 107 LYS C C 178.642 0.000 1 437 107 107 LYS CA C 58.294 0.013 1 438 107 107 LYS CB C 31.602 0.034 1 439 107 107 LYS N N 123.036 0.022 1 440 108 108 ILE H H 7.768 0.008 1 441 108 108 ILE C C 177.106 0.000 1 442 108 108 ILE CA C 65.191 0.044 1 443 108 108 ILE CB C 37.273 0.053 1 444 108 108 ILE N N 118.431 0.045 1 445 109 109 ILE H H 8.423 0.002 1 446 109 109 ILE C C 176.846 0.000 1 447 109 109 ILE CA C 66.593 0.024 1 448 109 109 ILE CB C 37.983 0.070 1 449 109 109 ILE N N 120.566 0.027 1 450 110 110 SER H H 7.853 0.004 1 451 110 110 SER C C 177.380 0.000 1 452 110 110 SER CA C 61.604 0.027 1 453 110 110 SER CB C 62.674 0.116 1 454 110 110 SER N N 113.519 0.006 1 455 111 111 LEU H H 7.405 0.005 1 456 111 111 LEU C C 179.336 0.000 1 457 111 111 LEU CA C 57.669 0.013 1 458 111 111 LEU CB C 42.825 0.099 1 459 111 111 LEU N N 120.789 0.017 1 460 112 112 LEU H H 8.629 0.007 1 461 112 112 LEU C C 180.077 0.000 1 462 112 112 LEU CA C 58.720 0.113 1 463 112 112 LEU CB C 40.757 0.030 1 464 112 112 LEU N N 121.933 0.041 1 465 113 113 GLU H H 8.596 0.005 1 466 113 113 GLU C C 179.528 0.000 1 467 113 113 GLU CA C 60.329 0.009 1 468 113 113 GLU CB C 29.255 0.032 1 469 113 113 GLU N N 118.047 0.016 1 470 114 114 LYS H H 7.313 0.003 1 471 114 114 LYS C C 180.002 0.000 1 472 114 114 LYS CA C 59.835 0.048 1 473 114 114 LYS CB C 31.960 0.070 1 474 114 114 LYS N N 117.609 0.021 1 475 115 115 CYS H H 7.718 0.003 1 476 115 115 CYS C C 177.687 0.000 1 477 115 115 CYS CA C 63.301 0.042 1 478 115 115 CYS CB C 26.580 0.031 1 479 115 115 CYS N N 118.433 0.018 1 480 116 116 ILE H H 8.113 0.003 1 481 116 116 ILE C C 177.263 0.000 1 482 116 116 ILE CA C 65.985 0.025 1 483 116 116 ILE CB C 38.767 0.002 1 484 116 116 ILE N N 120.851 0.025 1 485 117 117 LEU H H 7.489 0.002 1 486 117 117 LEU C C 177.506 0.000 1 487 117 117 LEU CA C 55.518 0.032 1 488 117 117 LEU CB C 43.186 0.034 1 489 117 117 LEU N N 116.590 0.027 1 490 118 118 ALA H H 7.159 0.002 1 491 118 118 ALA C C 177.389 0.000 1 492 118 118 ALA CA C 54.109 0.072 1 493 118 118 ALA CB C 20.609 0.006 1 494 118 118 ALA N N 122.474 0.014 1 495 119 119 GLN H H 8.725 0.004 1 496 119 119 GLN CA C 52.686 0.000 1 497 119 119 GLN N N 122.656 0.065 1 498 120 120 PRO C C 177.805 0.000 1 499 120 120 PRO CA C 62.697 0.008 1 500 120 120 PRO CB C 31.973 0.044 1 501 121 121 GLY H H 8.231 0.003 1 502 121 121 GLY C C 174.657 0.000 1 503 121 121 GLY CA C 44.977 0.037 1 504 121 121 GLY N N 110.745 0.012 1 505 122 122 ASP H H 7.706 0.002 1 506 122 122 ASP C C 175.950 0.000 1 507 122 122 ASP CA C 55.243 0.072 1 508 122 122 ASP CB C 41.542 0.038 1 509 122 122 ASP N N 122.048 0.017 1 510 123 123 SER H H 8.323 0.002 1 511 123 123 SER CB C 64.676 0.000 1 512 123 123 SER N N 114.775 0.013 1 513 124 124 PRO C C 175.382 0.000 1 514 124 124 PRO CA C 63.358 0.029 1 515 124 124 PRO CB C 35.709 0.035 1 516 125 125 ARG H H 8.440 0.004 1 517 125 125 ARG C C 173.839 0.000 1 518 125 125 ARG CA C 54.595 0.018 1 519 125 125 ARG CB C 33.086 0.027 1 520 125 125 ARG N N 117.955 0.016 1 521 126 126 PHE H H 8.076 0.003 1 522 126 126 PHE C C 174.902 0.000 1 523 126 126 PHE CA C 57.426 0.015 1 524 126 126 PHE CB C 41.810 0.010 1 525 126 126 PHE N N 123.272 0.029 1 526 127 127 GLN H H 9.046 0.003 1 527 127 127 GLN C C 172.041 0.000 1 528 127 127 GLN CA C 54.678 0.034 1 529 127 127 GLN CB C 33.622 0.012 1 530 127 127 GLN N N 120.183 0.036 1 531 128 128 ALA H H 9.781 0.003 1 532 128 128 ALA C C 176.359 0.000 1 533 128 128 ALA CA C 50.401 0.025 1 534 128 128 ALA CB C 20.146 0.008 1 535 128 128 ALA N N 129.090 0.015 1 536 129 129 VAL H H 9.050 0.003 1 537 129 129 VAL C C 173.657 0.000 1 538 129 129 VAL CA C 60.659 0.054 1 539 129 129 VAL CB C 35.666 0.011 1 540 129 129 VAL N N 123.145 0.026 1 541 130 130 LEU H H 9.085 0.004 1 542 130 130 LEU C C 173.946 0.000 1 543 130 130 LEU CA C 53.127 0.021 1 544 130 130 LEU CB C 47.609 0.046 1 545 130 130 LEU N N 129.264 0.016 1 546 131 131 THR H H 9.179 0.005 1 547 131 131 THR C C 174.447 0.000 1 548 131 131 THR CA C 61.718 0.017 1 549 131 131 THR CB C 69.433 0.028 1 550 131 131 THR N N 123.887 0.018 1 551 132 132 ILE H H 8.970 0.004 1 552 132 132 ILE C C 175.679 0.000 1 553 132 132 ILE CA C 61.432 0.066 1 554 132 132 ILE CB C 39.059 0.208 1 555 132 132 ILE N N 128.976 0.012 1 556 133 133 ARG H H 8.501 0.004 1 557 133 133 ARG C C 175.882 0.000 1 558 133 133 ARG CA C 55.177 0.008 1 559 133 133 ARG CB C 32.214 0.012 1 560 133 133 ARG N N 128.148 0.034 1 561 134 134 GLY H H 8.812 0.007 1 562 134 134 GLY C C 175.222 0.000 1 563 134 134 GLY CA C 47.279 0.009 1 564 134 134 GLY N N 112.483 0.016 1 565 135 135 GLY H H 8.773 0.015 1 566 135 135 GLY C C 173.107 0.000 1 567 135 135 GLY CA C 45.760 0.042 1 568 135 135 GLY N N 112.406 0.040 1 569 136 136 GLU H H 7.681 0.002 1 570 136 136 GLU CA C 55.581 0.000 1 571 136 136 GLU CB C 32.938 0.000 1 572 136 136 GLU N N 118.263 0.016 1 573 137 137 SER C C 173.445 0.000 1 574 137 137 SER CB C 65.188 0.000 1 575 138 138 VAL H H 8.924 0.004 1 576 138 138 VAL C C 174.843 0.000 1 577 138 138 VAL CA C 62.438 0.044 1 578 138 138 VAL CB C 34.218 0.000 1 579 138 138 VAL N N 122.884 0.015 1 580 139 139 PHE H H 10.021 0.006 1 581 139 139 PHE C C 173.001 0.000 1 582 139 139 PHE CA C 55.663 0.035 1 583 139 139 PHE CB C 43.475 0.046 1 584 139 139 PHE N N 108.905 0.017 1 585 140 140 LYS H H 8.954 0.003 1 586 140 140 LYS C C 174.534 0.000 1 587 140 140 LYS CA C 53.922 0.048 1 588 140 140 LYS CB C 37.720 0.035 1 589 140 140 LYS N N 124.924 0.012 1 590 141 141 ILE H H 7.593 0.004 1 591 141 141 ILE C C 175.396 0.000 1 592 141 141 ILE CA C 60.792 0.021 1 593 141 141 ILE CB C 39.945 0.028 1 594 141 141 ILE N N 117.862 0.028 1 595 142 142 VAL H H 9.304 0.004 1 596 142 142 VAL C C 172.864 0.000 1 597 142 142 VAL CA C 59.030 0.033 1 598 142 142 VAL CB C 35.167 0.033 1 599 142 142 VAL N N 123.860 0.010 1 600 143 143 GLU H H 8.724 0.005 1 601 143 143 GLU C C 175.110 0.000 1 602 143 143 GLU CA C 53.832 0.028 1 603 143 143 GLU CB C 32.194 0.047 1 604 143 143 GLU N N 124.851 0.027 1 605 144 144 ILE H H 9.168 0.003 1 606 144 144 ILE C C 175.582 0.000 1 607 144 144 ILE CA C 60.651 0.031 1 608 144 144 ILE CB C 39.269 0.062 1 609 144 144 ILE N N 128.103 0.015 1 610 145 145 ASN H H 8.469 0.004 1 611 145 145 ASN C C 174.472 0.000 1 612 145 145 ASN CA C 52.198 0.047 1 613 145 145 ASN CB C 40.522 0.031 1 614 145 145 ASN N N 126.184 0.018 1 615 146 146 ASP H H 8.890 0.004 1 616 146 146 ASP C C 175.378 0.000 1 617 146 146 ASP CA C 56.642 0.031 1 618 146 146 ASP CB C 39.601 0.013 1 619 146 146 ASP N N 123.103 0.044 1 620 147 147 GLU H H 8.579 0.002 1 621 147 147 GLU C C 175.897 0.000 1 622 147 147 GLU CA C 57.416 0.030 1 623 147 147 GLU CB C 29.822 0.023 1 624 147 147 GLU N N 116.642 0.010 1 625 148 148 LYS H H 8.093 0.004 1 626 148 148 LYS C C 174.833 0.000 1 627 148 148 LYS CA C 55.753 0.002 1 628 148 148 LYS CB C 34.231 0.019 1 629 148 148 LYS N N 120.882 0.028 1 630 149 149 GLN H H 8.379 0.003 1 631 149 149 GLN C C 175.014 0.000 1 632 149 149 GLN CA C 54.713 0.015 1 633 149 149 GLN CB C 30.106 0.019 1 634 149 149 GLN N N 120.113 0.020 1 635 150 150 LEU H H 9.011 0.004 1 636 150 150 LEU CA C 51.902 0.000 1 637 150 150 LEU CB C 44.351 0.000 1 638 150 150 LEU N N 126.205 0.017 1 639 151 151 PRO C C 176.800 0.000 1 640 151 151 PRO CA C 62.503 0.031 1 641 151 151 PRO CB C 31.150 0.021 1 642 152 152 HIS H H 9.258 0.004 1 643 152 152 HIS C C 175.697 0.000 1 644 152 152 HIS CA C 59.313 0.015 1 645 152 152 HIS CB C 34.790 0.031 1 646 152 152 HIS N N 124.655 0.019 1 647 153 153 ILE H H 7.304 0.003 1 648 153 153 ILE C C 173.579 0.000 1 649 153 153 ILE CA C 58.989 0.057 1 650 153 153 ILE CB C 41.660 0.050 1 651 153 153 ILE N N 114.170 0.030 1 652 154 154 THR H H 8.555 0.003 1 653 154 154 THR C C 173.844 0.000 1 654 154 154 THR CA C 62.484 0.028 1 655 154 154 THR CB C 71.559 0.021 1 656 154 154 THR N N 121.997 0.032 1 657 155 155 LEU H H 9.928 0.003 1 658 155 155 LEU C C 174.331 0.000 1 659 155 155 LEU CA C 53.602 0.105 1 660 155 155 LEU CB C 48.231 0.042 1 661 155 155 LEU N N 126.893 0.019 1 662 156 156 ALA H H 8.998 0.004 1 663 156 156 ALA CA C 51.630 0.000 1 664 156 156 ALA CB C 19.459 0.000 1 665 156 156 ALA N N 126.970 0.046 1 666 159 159 PRO C C 177.729 0.000 1 667 159 159 PRO CA C 64.727 0.000 1 668 159 159 PRO CB C 31.794 0.029 1 669 160 160 GLY H H 8.441 0.007 1 670 160 160 GLY C C 172.470 0.000 1 671 160 160 GLY CA C 44.962 0.047 1 672 160 160 GLY N N 107.803 0.020 1 673 161 161 ASN H H 7.886 0.003 1 674 161 161 ASN CA C 54.589 0.000 1 675 161 161 ASN CB C 40.671 0.000 1 676 161 161 ASN N N 123.007 0.010 1 stop_ save_