data_27475 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of the mammalian proteasome subunit DSS1. ; _BMRB_accession_number 27475 _BMRB_flat_file_name bmr27475.str _Entry_type original _Submission_date 2018-05-09 _Accession_date 2018-05-09 _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 Yu Liping . . 2 Hengel Sarah . . 3 Spies Maria . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 244 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-10 original BMRB . stop_ _Original_release_date 2018-05-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignments of the mammalian proteasome subunit DSS1. ; _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 Hengel Sarah . . 2 Yu Liping . . 3 Spies Maria . . stop_ _Journal_abbreviation 'Nat. Commun.' _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 'DSS1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DSS1 monomer' $DSS1 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_DSS1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DSS1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GSPGISGGGGGILDSMGMSE KKQPVDLGLLEEDDEFEEFP AEDWAGLDEDEDAHVWEDNW DDDNVEDDFSNQLRAELEKH GYKMETS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -16 GLY 2 -15 SER 3 -14 PRO 4 -13 GLY 5 -12 ILE 6 -11 SER 7 -10 GLY 8 -9 GLY 9 -8 GLY 10 -7 GLY 11 -6 GLY 12 -5 ILE 13 -4 LEU 14 -3 ASP 15 -2 SER 16 -1 MET 17 0 GLY 18 1 MET 19 2 SER 20 3 GLU 21 4 LYS 22 5 LYS 23 6 GLN 24 7 PRO 25 8 VAL 26 9 ASP 27 10 LEU 28 11 GLY 29 12 LEU 30 13 LEU 31 14 GLU 32 15 GLU 33 16 ASP 34 17 ASP 35 18 GLU 36 19 PHE 37 20 GLU 38 21 GLU 39 22 PHE 40 23 PRO 41 24 ALA 42 25 GLU 43 26 ASP 44 27 TRP 45 28 ALA 46 29 GLY 47 30 LEU 48 31 ASP 49 32 GLU 50 33 ASP 51 34 GLU 52 35 ASP 53 36 ALA 54 37 HIS 55 38 VAL 56 39 TRP 57 40 GLU 58 41 ASP 59 42 ASN 60 43 TRP 61 44 ASP 62 45 ASP 63 46 ASP 64 47 ASN 65 48 VAL 66 49 GLU 67 50 ASP 68 51 ASP 69 52 PHE 70 53 SER 71 54 ASN 72 55 GLN 73 56 LEU 74 57 ARG 75 58 ALA 76 59 GLU 77 60 LEU 78 61 GLU 79 62 LYS 80 63 HIS 81 64 GLY 82 65 TYR 83 66 LYS 84 67 MET 85 68 GLU 86 69 THR 87 70 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DSS1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DSS1 'recombinant technology' . Escherichia coli . pGEX-KG 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 $DSS1 0.22 mM '[U-100% 13C; U-100% 15N]' TRIS 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 25 uM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 75 . mM pH 7.5 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DSS1 monomer' _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 -14 3 PRO C C 177.2000 0.15 1 2 -14 3 PRO CA C 63.3500 0.15 1 3 -14 3 PRO CB C 31.5770 0.15 1 4 -13 4 GLY H H 8.4890 0.01 1 5 -13 4 GLY C C 173.8100 0.15 1 6 -13 4 GLY CA C 44.7800 0.15 1 7 -13 4 GLY N N 109.2200 0.15 1 8 -12 5 ILE H H 8.1000 0.01 1 9 -12 5 ILE C C 176.3950 0.15 1 10 -12 5 ILE CA C 60.7900 0.15 1 11 -12 5 ILE CB C 38.5000 0.15 1 12 -12 5 ILE N N 120.0000 0.15 1 13 -11 6 SER H H 8.5780 0.01 1 14 -11 6 SER C C 174.9550 0.15 1 15 -11 6 SER CA C 58.2900 0.15 1 16 -11 6 SER CB C 63.4400 0.15 1 17 -11 6 SER N N 120.2100 0.15 1 18 -10 7 GLY H H 8.5780 0.01 1 19 -10 7 GLY C C 174.5800 0.15 1 20 -10 7 GLY CA C 45.1100 0.15 1 21 -10 7 GLY N N 111.3300 0.15 1 22 -9 8 GLY H H 8.4880 0.01 1 23 -9 8 GLY C C 174.5700 0.15 1 24 -9 8 GLY CA C 45.0300 0.15 1 25 -9 8 GLY N N 108.8910 0.15 1 26 -8 9 GLY H H 8.4880 0.01 1 27 -8 9 GLY CA C 45.0300 0.15 1 28 -8 9 GLY N N 108.8910 0.15 1 29 -7 10 GLY H H 8.4880 0.01 1 30 -7 10 GLY C C 174.4804 0.15 1 31 -7 10 GLY CA C 44.8182 0.15 1 32 -7 10 GLY N N 108.8910 0.15 1 33 -6 11 GLY H H 8.3990 0.01 1 34 -6 11 GLY C C 173.9779 0.15 1 35 -6 11 GLY CA C 44.7264 0.15 1 36 -6 11 GLY N N 108.8781 0.15 1 37 -5 12 ILE H H 8.1575 0.01 1 38 -5 12 ILE C C 176.3974 0.15 1 39 -5 12 ILE CA C 61.1626 0.15 1 40 -5 12 ILE CB C 38.3017 0.15 1 41 -5 12 ILE N N 120.3253 0.15 1 42 -4 13 LEU H H 8.4211 0.01 1 43 -4 13 LEU C C 177.0788 0.15 1 44 -4 13 LEU CA C 54.7764 0.15 1 45 -4 13 LEU CB C 41.8863 0.15 1 46 -4 13 LEU N N 125.7453 0.15 1 47 -3 14 ASP H H 8.3257 0.01 1 48 -3 14 ASP C C 176.4881 0.15 1 49 -3 14 ASP CA C 54.2300 0.15 1 50 -3 14 ASP CB C 40.8700 0.15 1 51 -3 14 ASP N N 121.4011 0.15 1 52 -2 15 SER H H 8.3180 0.01 1 53 -2 15 SER C C 176.8140 0.15 1 54 -2 15 SER CA C 58.7900 0.15 1 55 -2 15 SER CB C 63.1670 0.15 1 56 -2 15 SER N N 116.0000 0.15 1 57 -1 16 MET H H 8.3860 0.01 1 58 -1 16 MET C C 176.8123 0.15 1 59 -1 16 MET CA C 55.6323 0.15 1 60 -1 16 MET CB C 31.9763 0.15 1 61 -1 16 MET N N 121.3000 0.15 1 62 0 17 GLY H H 8.3860 0.01 1 63 0 17 GLY C C 174.1858 0.15 1 64 0 17 GLY CA C 45.3205 0.15 1 65 0 17 GLY N N 109.3519 0.15 1 66 1 18 MET H H 8.2762 0.01 1 67 1 18 MET C C 176.3418 0.15 1 68 1 18 MET CA C 55.1084 0.15 1 69 1 18 MET CB C 32.4600 0.15 1 70 1 18 MET N N 119.7383 0.15 1 71 2 19 SER H H 8.4174 0.01 1 72 2 19 SER C C 174.3088 0.15 1 73 2 19 SER CA C 58.3033 0.15 1 74 2 19 SER CB C 63.4482 0.15 1 75 2 19 SER N N 116.7710 0.15 1 76 3 20 GLU H H 8.4726 0.01 1 77 3 20 GLU C C 176.1503 0.15 1 78 3 20 GLU CA C 56.2287 0.15 1 79 3 20 GLU CB C 28.8900 0.15 1 80 3 20 GLU N N 122.8823 0.15 1 81 4 21 LYS H H 8.3770 0.01 1 82 4 21 LYS C C 176.1500 0.15 1 83 4 21 LYS CA C 55.8300 0.15 1 84 4 21 LYS CB C 32.5860 0.15 1 85 4 21 LYS N N 122.9000 0.15 1 86 5 22 LYS H H 8.4620 0.01 1 87 5 22 LYS C C 176.1350 0.15 1 88 5 22 LYS CA C 55.5240 0.15 1 89 5 22 LYS CB C 32.7380 0.15 1 90 5 22 LYS N N 123.6980 0.15 1 91 6 23 GLN H H 8.6060 0.01 1 92 6 23 GLN C C 173.8270 0.15 1 93 6 23 GLN CA C 53.4400 0.15 1 94 6 23 GLN CB C 28.4400 0.15 1 95 6 23 GLN N N 123.4400 0.15 1 96 7 24 PRO C C 176.5961 0.15 1 97 7 24 PRO CA C 62.8500 0.15 1 98 7 24 PRO CB C 31.8319 0.15 1 99 8 25 VAL H H 8.2949 0.01 1 100 8 25 VAL C C 175.4713 0.15 1 101 8 25 VAL CA C 62.0242 0.15 1 102 8 25 VAL CB C 32.5542 0.15 1 103 8 25 VAL N N 120.1501 0.15 1 104 9 26 ASP H H 8.4253 0.01 1 105 9 26 ASP C C 176.0634 0.15 1 106 9 26 ASP CA C 53.6670 0.15 1 107 9 26 ASP CB C 40.8279 0.15 1 108 9 26 ASP N N 123.9215 0.15 1 109 10 27 LEU H H 8.4615 0.01 1 110 10 27 LEU C C 177.9518 0.15 1 111 10 27 LEU CA C 55.2517 0.15 1 112 10 27 LEU CB C 41.6812 0.15 1 113 10 27 LEU N N 124.0634 0.15 1 114 11 28 GLY H H 8.5418 0.01 1 115 11 28 GLY C C 173.9451 0.15 1 116 11 28 GLY CA C 45.1266 0.15 1 117 11 28 GLY N N 108.8994 0.15 1 118 12 29 LEU H H 7.9567 0.01 1 119 12 29 LEU C C 177.0590 0.15 1 120 12 29 LEU CA C 54.6532 0.15 1 121 12 29 LEU CB C 41.8938 0.15 1 122 12 29 LEU N N 120.9594 0.15 1 123 13 30 LEU H H 8.2659 0.01 1 124 13 30 LEU C C 176.9780 0.15 1 125 13 30 LEU CA C 54.6375 0.15 1 126 13 30 LEU CB C 41.9300 0.15 1 127 13 30 LEU N N 123.0021 0.15 1 128 14 31 GLU H H 8.4450 0.01 1 129 14 31 GLU C C 176.1000 0.15 1 130 14 31 GLU CA C 56.1790 0.15 1 131 14 31 GLU CB C 29.9800 0.15 1 132 14 31 GLU N N 122.0700 0.15 1 133 15 32 GLU H H 8.3940 0.01 1 134 15 32 GLU C C 176.0600 0.15 1 135 15 32 GLU CA C 56.3000 0.15 1 136 15 32 GLU CB C 30.1860 0.15 1 137 15 32 GLU N N 121.4010 0.15 1 138 16 33 ASP H H 8.4980 0.01 1 139 16 33 ASP C C 175.9000 0.15 1 140 16 33 ASP CA C 54.3200 0.15 1 141 16 33 ASP CB C 40.7800 0.15 1 142 16 33 ASP N N 121.9000 0.15 1 143 17 34 ASP H H 8.3280 0.01 1 144 17 34 ASP C C 175.8000 0.15 1 145 17 34 ASP CA C 54.2300 0.15 1 146 17 34 ASP CB C 40.8000 0.15 1 147 17 34 ASP N N 120.3900 0.15 1 148 18 35 GLU H H 8.4360 0.01 1 149 18 35 GLU C C 175.7896 0.15 1 150 18 35 GLU CA C 56.1400 0.15 1 151 18 35 GLU CB C 30.0123 0.15 1 152 18 35 GLU N N 121.4000 0.15 1 153 19 36 PHE H H 8.2803 0.01 1 154 19 36 PHE C C 174.9440 0.15 1 155 19 36 PHE CA C 57.3334 0.15 1 156 19 36 PHE CB C 39.3961 0.15 1 157 19 36 PHE N N 121.5021 0.15 1 158 20 37 GLU H H 8.1536 0.01 1 159 20 37 GLU C C 174.7763 0.15 1 160 20 37 GLU CA C 55.5052 0.15 1 161 20 37 GLU CB C 30.5153 0.15 1 162 20 37 GLU N N 124.2248 0.15 1 163 21 38 GLU H H 8.3327 0.01 1 164 21 38 GLU C C 175.4375 0.15 1 165 21 38 GLU CA C 55.9500 0.15 1 166 21 38 GLU CB C 30.4900 0.15 1 167 21 38 GLU N N 123.5193 0.15 1 168 22 39 PHE H H 8.4930 0.01 1 169 22 39 PHE C C 173.3200 0.15 1 170 22 39 PHE CA C 56.1480 0.15 1 171 22 39 PHE CB C 38.6500 0.15 1 172 22 39 PHE N N 121.8000 0.15 1 173 23 40 PRO C C 176.2600 0.15 1 174 23 40 PRO CA C 62.5530 0.15 1 175 23 40 PRO CB C 31.6660 0.15 1 176 24 41 ALA H H 8.5210 0.01 1 177 24 41 ALA C C 177.7800 0.15 1 178 24 41 ALA CA C 52.1100 0.15 1 179 24 41 ALA CB C 18.9990 0.15 1 180 24 41 ALA N N 125.1300 0.15 1 181 25 42 GLU H H 8.5250 0.01 1 182 25 42 GLU C C 175.8900 0.15 1 183 25 42 GLU CA C 56.2000 0.15 1 184 25 42 GLU CB C 30.0090 0.15 1 185 25 42 GLU N N 120.5270 0.15 1 186 26 43 ASP H H 8.3940 0.01 1 187 26 43 ASP C C 175.7100 0.15 1 188 26 43 ASP CA C 53.9200 0.15 1 189 26 43 ASP CB C 40.9030 0.15 1 190 26 43 ASP N N 121.4000 0.15 1 191 27 44 TRP H H 8.1760 0.01 1 192 27 44 TRP C C 175.9700 0.15 1 193 27 44 TRP CA C 57.0300 0.15 1 194 27 44 TRP CB C 28.9800 0.15 1 195 27 44 TRP N N 122.1000 0.15 1 196 28 45 ALA H H 8.1490 0.01 1 197 28 45 ALA C C 177.4600 0.15 1 198 28 45 ALA CA C 52.3380 0.15 1 199 28 45 ALA CB C 18.9650 0.15 1 200 28 45 ALA N N 126.8900 0.15 1 201 29 46 GLY H H 7.3690 0.01 1 202 29 46 GLY C C 173.5450 0.15 1 203 29 46 GLY CA C 44.7350 0.15 1 204 29 46 GLY N N 106.7450 0.15 1 205 30 47 LEU H H 8.0750 0.01 1 206 30 47 LEU C C 177.0200 0.15 1 207 30 47 LEU CA C 54.5400 0.15 1 208 30 47 LEU CB C 42.1300 0.15 1 209 30 47 LEU N N 121.0300 0.15 1 210 31 48 ASP H H 8.5170 0.01 1 211 31 48 ASP C C 176.2400 0.15 1 212 31 48 ASP CA C 54.0000 0.15 1 213 31 48 ASP CB C 40.7800 0.15 1 214 31 48 ASP N N 121.7000 0.15 1 215 32 49 GLU H H 8.4760 0.01 1 216 32 49 GLU C C 176.2800 0.15 1 217 32 49 GLU CA C 56.7100 0.15 1 218 32 49 GLU CB C 30.0000 0.15 1 219 32 49 GLU N N 122.1800 0.15 1 220 33 50 ASP H H 8.4630 0.01 1 221 33 50 ASP C C 175.7000 0.15 1 222 33 50 ASP CA C 54.2200 0.15 1 223 33 50 ASP CB C 40.8170 0.15 1 224 33 50 ASP N N 121.3000 0.15 1 225 34 51 GLU H H 8.3920 0.01 1 226 34 51 GLU C C 175.9500 0.15 1 227 34 51 GLU CA C 56.1700 0.15 1 228 34 51 GLU CB C 30.0700 0.15 1 229 34 51 GLU N N 121.4000 0.15 1 230 35 52 ASP H H 8.4800 0.01 1 231 35 52 ASP C C 175.6927 0.15 1 232 35 52 ASP CA C 54.0930 0.15 1 233 35 52 ASP CB C 40.7970 0.15 1 234 35 52 ASP N N 121.7100 0.15 1 235 36 53 ALA H H 8.0932 0.01 1 236 36 53 ALA C C 177.3583 0.15 1 237 36 53 ALA CA C 52.2655 0.15 1 238 36 53 ALA CB C 18.9051 0.15 1 239 36 53 ALA N N 123.9936 0.15 1 240 37 54 HIS H H 8.3543 0.01 1 241 37 54 HIS C C 174.5373 0.15 1 242 37 54 HIS CA C 55.4360 0.15 1 243 37 54 HIS CB C 29.2955 0.15 1 244 37 54 HIS N N 118.7079 0.15 1 245 38 55 VAL H H 8.0080 0.01 1 246 38 55 VAL C C 175.3611 0.15 1 247 38 55 VAL CA C 62.0544 0.15 1 248 38 55 VAL CB C 32.4272 0.15 1 249 38 55 VAL N N 122.3597 0.15 1 250 39 56 TRP H H 8.3068 0.01 1 251 39 56 TRP C C 175.7080 0.15 1 252 39 56 TRP CA C 56.6994 0.15 1 253 39 56 TRP CB C 29.1620 0.15 1 254 39 56 TRP N N 125.3961 0.15 1 255 40 57 GLU H H 8.0697 0.01 1 256 40 57 GLU C C 175.2335 0.15 1 257 40 57 GLU CA C 55.6753 0.15 1 258 40 57 GLU CB C 30.4270 0.15 1 259 40 57 GLU N N 123.1469 0.15 1 260 41 58 ASP H H 8.2383 0.01 1 261 41 58 ASP C C 175.4083 0.15 1 262 41 58 ASP CA C 54.0435 0.15 1 263 41 58 ASP CB C 40.7822 0.15 1 264 41 58 ASP N N 121.4666 0.15 1 265 42 59 ASN H H 8.2769 0.01 1 266 42 59 ASN C C 174.6781 0.15 1 267 42 59 ASN CA C 52.8220 0.15 1 268 42 59 ASN CB C 38.7150 0.15 1 269 42 59 ASN N N 118.7709 0.15 1 270 43 60 TRP H H 8.1960 0.01 1 271 43 60 TRP C C 175.6600 0.15 1 272 43 60 TRP CA C 56.8870 0.15 1 273 43 60 TRP CB C 29.0900 0.15 1 274 43 60 TRP N N 122.2000 0.15 1 275 44 61 ASP H H 8.1680 0.01 1 276 44 61 ASP C C 176.0200 0.15 1 277 44 61 ASP CA C 53.9670 0.15 1 278 44 61 ASP CB C 40.6000 0.15 1 279 44 61 ASP N N 122.1000 0.15 1 280 45 62 ASP C C 175.5000 0.15 1 281 45 62 ASP CA C 53.7900 0.15 1 282 45 62 ASP CB C 40.8700 0.15 1 283 46 63 ASP H H 8.0940 0.01 1 284 46 63 ASP C C 175.7977 0.15 1 285 46 63 ASP CA C 54.1522 0.15 1 286 46 63 ASP CB C 40.4873 0.15 1 287 46 63 ASP N N 121.0000 0.15 1 288 47 64 ASN H H 8.3049 0.01 1 289 47 64 ASN C C 174.8786 0.15 1 290 47 64 ASN CA C 53.0386 0.15 1 291 47 64 ASN CB C 38.6280 0.15 1 292 47 64 ASN N N 119.1330 0.15 1 293 48 65 VAL H H 8.1471 0.01 1 294 48 65 VAL C C 176.0739 0.15 1 295 48 65 VAL CA C 62.0726 0.15 1 296 48 65 VAL CB C 32.2364 0.15 1 297 48 65 VAL N N 120.8682 0.15 1 298 49 66 GLU H H 8.5430 0.01 1 299 49 66 GLU C C 175.9704 0.15 1 300 49 66 GLU CA C 56.2003 0.15 1 301 49 66 GLU CB C 29.9566 0.15 1 302 49 66 GLU N N 124.8126 0.15 1 303 50 67 ASP H H 8.3858 0.01 1 304 50 67 ASP C C 175.5934 0.15 1 305 50 67 ASP CA C 54.0500 0.15 1 306 50 67 ASP CB C 40.9600 0.15 1 307 50 67 ASP N N 121.9753 0.15 1 308 51 68 ASP H H 8.3560 0.01 1 309 51 68 ASP C C 176.7690 0.15 1 310 51 68 ASP CA C 54.4900 0.15 1 311 51 68 ASP CB C 40.6100 0.15 1 312 51 68 ASP N N 120.9000 0.15 1 313 52 69 PHE H H 8.4050 0.01 1 314 52 69 PHE C C 176.8590 0.15 1 315 52 69 PHE CA C 59.0180 0.15 1 316 52 69 PHE CB C 38.3640 0.15 1 317 52 69 PHE N N 121.0000 0.15 1 318 53 70 SER H H 8.3510 0.01 1 319 53 70 SER C C 175.5900 0.15 1 320 53 70 SER CA C 60.3390 0.15 1 321 53 70 SER CB C 62.5510 0.15 1 322 53 70 SER N N 116.1640 0.15 1 323 54 71 ASN H H 8.3711 0.01 1 324 54 71 ASN C C 176.3880 0.15 1 325 54 71 ASN CA C 54.4874 0.15 1 326 54 71 ASN CB C 38.0893 0.15 1 327 54 71 ASN N N 120.5940 0.15 1 328 55 72 GLN H H 8.2328 0.01 1 329 55 72 GLN C C 177.0505 0.15 1 330 55 72 GLN CA C 57.3039 0.15 1 331 55 72 GLN CB C 28.3140 0.15 1 332 55 72 GLN N N 120.7374 0.15 1 333 56 73 LEU H H 8.0898 0.01 1 334 56 73 LEU C C 178.2583 0.15 1 335 56 73 LEU CA C 56.3635 0.15 1 336 56 73 LEU CB C 41.6933 0.15 1 337 56 73 LEU N N 121.6747 0.15 1 338 57 74 ARG H H 8.0657 0.01 1 339 57 74 ARG C C 177.1538 0.15 1 340 57 74 ARG CA C 57.7164 0.15 1 341 57 74 ARG CB C 29.7588 0.15 1 342 57 74 ARG N N 120.3306 0.15 1 343 58 75 ALA H H 8.0949 0.01 1 344 58 75 ALA C C 179.1594 0.15 1 345 58 75 ALA CA C 53.6730 0.15 1 346 58 75 ALA CB C 18.1823 0.15 1 347 58 75 ALA N N 122.6062 0.15 1 348 59 76 GLU H H 8.1428 0.01 1 349 59 76 GLU C C 177.5832 0.15 1 350 59 76 GLU CA C 57.6000 0.15 1 351 59 76 GLU CB C 29.4668 0.15 1 352 59 76 GLU N N 119.0133 0.15 1 353 60 77 LEU H H 8.0502 0.01 1 354 60 77 LEU C C 178.6378 0.15 1 355 60 77 LEU CA C 56.4805 0.15 1 356 60 77 LEU CB C 41.6112 0.15 1 357 60 77 LEU N N 120.8798 0.15 1 358 61 78 GLU H H 8.1447 0.01 1 359 61 78 GLU C C 177.2372 0.15 1 360 61 78 GLU CA C 57.0313 0.15 1 361 61 78 GLU CB C 29.3580 0.15 1 362 61 78 GLU N N 119.6048 0.15 1 363 62 79 LYS H H 7.9362 0.01 1 364 62 79 LYS C C 176.8068 0.15 1 365 62 79 LYS CA C 56.9412 0.15 1 366 62 79 LYS CB C 32.3219 0.15 1 367 62 79 LYS N N 120.4620 0.15 1 368 63 80 HIS H H 8.0694 0.01 1 369 63 80 HIS C C 175.8556 0.15 1 370 63 80 HIS CA C 56.5810 0.15 1 371 63 80 HIS CB C 30.4099 0.15 1 372 63 80 HIS N N 118.5943 0.15 1 373 64 81 GLY H H 8.2102 0.01 1 374 64 81 GLY C C 173.5947 0.15 1 375 64 81 GLY CA C 45.1585 0.15 1 376 64 81 GLY N N 109.1443 0.15 1 377 65 82 TYR H H 8.0463 0.01 1 378 65 82 TYR C C 175.2213 0.15 1 379 65 82 TYR CA C 57.7440 0.15 1 380 65 82 TYR CB C 38.5251 0.15 1 381 65 82 TYR N N 120.0893 0.15 1 382 66 83 LYS H H 8.1911 0.01 1 383 66 83 LYS C C 175.4731 0.15 1 384 66 83 LYS CA C 55.5514 0.15 1 385 66 83 LYS CB C 32.7887 0.15 1 386 66 83 LYS N N 123.9112 0.15 1 387 67 84 MET H H 8.4191 0.01 1 388 67 84 MET C C 176.0347 0.15 1 389 67 84 MET CA C 55.1855 0.15 1 390 67 84 MET CB C 32.4210 0.15 1 391 67 84 MET N N 122.5322 0.15 1 392 68 85 GLU H H 8.6128 0.01 1 393 68 85 GLU C C 176.3347 0.15 1 394 68 85 GLU CA C 56.2279 0.15 1 395 68 85 GLU CB C 30.1308 0.15 1 396 68 85 GLU N N 122.9196 0.15 1 397 69 86 THR H H 8.3329 0.01 1 398 69 86 THR C C 173.5898 0.15 1 399 69 86 THR CA C 61.6622 0.15 1 400 69 86 THR CB C 69.5919 0.15 1 401 69 86 THR N N 115.1068 0.15 1 402 70 87 SER H H 8.0797 0.01 1 403 70 87 SER C C 178.3682 0.15 1 404 70 87 SER CA C 59.8349 0.15 1 405 70 87 SER CB C 64.3832 0.15 1 406 70 87 SER N N 123.5230 0.15 1 stop_ save_