data_25150 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the human ubiquitin conjugating enzyme Ube2w ; _BMRB_accession_number 25150 _BMRB_flat_file_name bmr25150.str _Entry_type original _Submission_date 2014-08-14 _Accession_date 2014-08-14 _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 Vittal Vinayak . . 2 Shi Lei . . 3 Wenzel Dawn M. . 4 Brzovic Peter S. . 5 Klevit Rachel E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 224 "13C chemical shifts" 367 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-28 update BMRB 'update entry citation' 2014-11-24 original author 'original release' stop_ _Original_release_date 2016-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Intrinsic disorder drives N-terminal ubiquitination by Ube2w ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25436519 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vittal Vinayak . . 2 Shi Lei . . 3 Wenzel Dawn M. . 4 Scaglione 'K. Matthew' . . 5 Duncan Emily D. . 6 Basrur Venkatesha . . 7 Elenitoba-Johnson Kojo S.J. . 8 Baker David . . 9 Paulson Henry L. . 10 Brzovic Peter S. . 11 Klevit Rachel E. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 89 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human ubiquitin conjugating enzyme Ube2w' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 17350.973 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; MASMQKRLQKELLALQNDPP PGMTLNEKSVQNSITQWIVD MEGAPGTLYEGEKFQLLFKF SSRYPFDSPQVMFTGENIPV HPHVYSNGHICLSILTEDWS PALSVQSVCLSIISMLSSCK EKRRPPDNSFYVRTCNKNPK KTKWWYHDDTC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 SER 4 4 MET 5 5 GLN 6 6 LYS 7 7 ARG 8 8 LEU 9 9 GLN 10 10 LYS 11 11 GLU 12 12 LEU 13 13 LEU 14 14 ALA 15 15 LEU 16 16 GLN 17 17 ASN 18 18 ASP 19 19 PRO 20 20 PRO 21 21 PRO 22 22 GLY 23 23 MET 24 24 THR 25 25 LEU 26 26 ASN 27 27 GLU 28 28 LYS 29 29 SER 30 30 VAL 31 31 GLN 32 32 ASN 33 33 SER 34 34 ILE 35 35 THR 36 36 GLN 37 37 TRP 38 38 ILE 39 39 VAL 40 40 ASP 41 41 MET 42 42 GLU 43 43 GLY 44 44 ALA 45 45 PRO 46 46 GLY 47 47 THR 48 48 LEU 49 49 TYR 50 50 GLU 51 51 GLY 52 52 GLU 53 53 LYS 54 54 PHE 55 55 GLN 56 56 LEU 57 57 LEU 58 58 PHE 59 59 LYS 60 60 PHE 61 61 SER 62 62 SER 63 63 ARG 64 64 TYR 65 65 PRO 66 66 PHE 67 67 ASP 68 68 SER 69 69 PRO 70 70 GLN 71 71 VAL 72 72 MET 73 73 PHE 74 74 THR 75 75 GLY 76 76 GLU 77 77 ASN 78 78 ILE 79 79 PRO 80 80 VAL 81 81 HIS 82 82 PRO 83 83 HIS 84 84 VAL 85 85 TYR 86 86 SER 87 87 ASN 88 88 GLY 89 89 HIS 90 90 ILE 91 91 CYS 92 92 LEU 93 93 SER 94 94 ILE 95 95 LEU 96 96 THR 97 97 GLU 98 98 ASP 99 99 TRP 100 100 SER 101 101 PRO 102 102 ALA 103 103 LEU 104 104 SER 105 105 VAL 106 106 GLN 107 107 SER 108 108 VAL 109 109 CYS 110 110 LEU 111 111 SER 112 112 ILE 113 113 ILE 114 114 SER 115 115 MET 116 116 LEU 117 117 SER 118 118 SER 119 119 CYS 120 120 LYS 121 121 GLU 122 122 LYS 123 123 ARG 124 124 ARG 125 125 PRO 126 126 PRO 127 127 ASP 128 128 ASN 129 129 SER 130 130 PHE 131 131 TYR 132 132 VAL 133 133 ARG 134 134 THR 135 135 CYS 136 136 ASN 137 137 LYS 138 138 ASN 139 139 PRO 140 140 LYS 141 141 LYS 142 142 THR 143 143 LYS 144 144 TRP 145 145 TRP 146 146 TYR 147 147 HIS 148 148 ASP 149 149 ASP 150 150 THR 151 151 CYS 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 $entity 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 $entity 'recombinant technology' 'E. coli' Escherichia coli . pET24 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 200 400 '[U-100% 13C; U-100% 15N]' H20 90 % . . 'natural abundance' D20 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CS-ROSETTA _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 150 . mM pH 7.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '2D 1H-15N HSQC' 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 entity _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 6 6 LYS HA H 4.294 . . 2 6 6 LYS C C 176.970 . . 3 6 6 LYS CA C 58.370 . . 4 6 6 LYS CB C 32.480 . . 5 7 7 ARG H H 8.599 . . 6 7 7 ARG HA H 4.198 . . 7 7 7 ARG C C 178.270 . . 8 7 7 ARG CA C 59.030 . . 9 7 7 ARG CB C 28.560 . . 10 7 7 ARG N N 119.704 . . 11 8 8 LEU H H 8.599 . . 12 8 8 LEU HA H 4.090 . . 13 8 8 LEU C C 178.980 . . 14 8 8 LEU CA C 58.290 . . 15 8 8 LEU CB C 42.060 . . 16 8 8 LEU N N 119.704 . . 17 9 9 GLN H H 8.066 . . 18 9 9 GLN HA H 4.037 . . 19 9 9 GLN C C 178.610 . . 20 9 9 GLN CA C 59.310 . . 21 9 9 GLN CB C 28.480 . . 22 9 9 GLN N N 117.512 . . 23 10 10 LYS H H 7.678 . . 24 10 10 LYS HA H 4.080 . . 25 10 10 LYS C C 180.040 . . 26 10 10 LYS CA C 59.680 . . 27 10 10 LYS CB C 32.460 . . 28 10 10 LYS N N 119.556 . . 29 11 11 GLU H H 8.533 . . 30 11 11 GLU HA H 4.176 . . 31 11 11 GLU C C 178.770 . . 32 11 11 GLU CA C 61.040 . . 33 11 11 GLU CB C 30.660 . . 34 11 11 GLU N N 120.347 . . 35 12 12 LEU H H 8.685 . . 36 12 12 LEU C C 178.570 . . 37 12 12 LEU CA C 58.120 . . 38 12 12 LEU CB C 41.080 . . 39 12 12 LEU N N 123.285 . . 40 13 13 LEU H H 7.588 . . 41 13 13 LEU HA H 3.997 . . 42 13 13 LEU C C 179.260 . . 43 13 13 LEU CA C 57.900 . . 44 13 13 LEU CB C 41.890 . . 45 13 13 LEU N N 118.881 . . 46 14 14 ALA H H 7.617 . . 47 14 14 ALA HA H 4.190 . . 48 14 14 ALA C C 176.270 . . 49 14 14 ALA CA C 55.190 . . 50 14 14 ALA CB C 18.030 . . 51 14 14 ALA N N 120.667 . . 52 15 15 LEU H H 7.726 . . 53 15 15 LEU CA C 57.450 . . 54 15 15 LEU CB C 42.260 . . 55 15 15 LEU N N 119.965 . . 56 16 16 GLN H H 8.028 . . 57 16 16 GLN HA H 3.978 . . 58 16 16 GLN C C 177.950 . . 59 16 16 GLN CA C 58.460 . . 60 16 16 GLN CB C 29.790 . . 61 16 16 GLN N N 115.381 . . 62 17 17 ASN H H 8.136 . . 63 17 17 ASN HA H 4.630 . . 64 17 17 ASN C C 175.303 . . 65 17 17 ASN CA C 54.880 . . 66 17 17 ASN CB C 39.850 . . 67 17 17 ASN N N 114.975 . . 68 18 18 ASP H H 8.218 . . 69 18 18 ASP CA C 52.460 . . 70 18 18 ASP CB C 41.510 . . 71 18 18 ASP N N 119.698 . . 72 21 21 PRO HA H 4.315 . . 73 21 21 PRO C C 177.867 . . 74 21 21 PRO CA C 63.820 . . 75 21 21 PRO CB C 31.570 . . 76 22 22 GLY H H 8.506 . . 77 22 22 GLY HA2 H 4.305 . . 78 22 22 GLY C C 174.342 . . 79 22 22 GLY CA C 45.990 . . 80 22 22 GLY N N 111.293 . . 81 23 23 MET H H 8.017 . . 82 23 23 MET HA H 5.699 . . 83 23 23 MET C C 175.386 . . 84 23 23 MET CA C 55.270 . . 85 23 23 MET CB C 35.890 . . 86 23 23 MET N N 118.966 . . 87 24 24 THR H H 8.565 . . 88 24 24 THR HA H 4.596 . . 89 24 24 THR C C 173.407 . . 90 24 24 THR CA C 60.850 . . 91 24 24 THR CB C 72.360 . . 92 24 24 THR N N 112.647 . . 93 25 25 LEU H H 9.189 . . 94 25 25 LEU HA H 4.296 . . 95 25 25 LEU C C 175.624 . . 96 25 25 LEU CA C 56.170 . . 97 25 25 LEU CB C 42.710 . . 98 25 25 LEU N N 126.920 . . 99 26 26 ASN H H 9.000 . . 100 26 26 ASN C C 173.783 . . 101 26 26 ASN CA C 54.100 . . 102 26 26 ASN CB C 40.370 . . 103 26 26 ASN N N 127.108 . . 104 27 27 GLU H H 7.631 . . 105 27 27 GLU CA C 56.610 . . 106 27 27 GLU N N 108.990 . . 107 30 30 VAL C C 177.011 . . 108 30 30 VAL CA C 55.230 . . 109 30 30 VAL CB C 30.860 . . 110 31 31 GLN H H 7.880 . . 111 31 31 GLN CA C 58.430 . . 112 31 31 GLN CB C 29.130 . . 113 31 31 GLN N N 125.960 . . 114 34 34 ILE HA H 4.660 . . 115 34 34 ILE C C 178.642 . . 116 34 34 ILE CA C 54.970 . . 117 34 34 ILE CB C 42.000 . . 118 35 35 THR H H 7.825 . . 119 35 35 THR CA C 61.070 . . 120 35 35 THR CB C 69.090 . . 121 35 35 THR N N 110.980 . . 122 36 36 GLN HA H 5.624 . . 123 36 36 GLN C C 174.178 . . 124 36 36 GLN CA C 55.090 . . 125 36 36 GLN CB C 32.290 . . 126 37 37 TRP H H 9.242 . . 127 37 37 TRP HA H 5.576 . . 128 37 37 TRP C C 174.959 . . 129 37 37 TRP CA C 53.630 . . 130 37 37 TRP CB C 32.950 . . 131 37 37 TRP N N 123.942 . . 132 38 38 ILE H H 8.778 . . 133 38 38 ILE HA H 5.279 . . 134 38 38 ILE CA C 59.430 . . 135 38 38 ILE CB C 39.240 . . 136 38 38 ILE N N 121.559 . . 137 39 39 VAL H H 9.533 . . 138 39 39 VAL HA H 4.581 . . 139 39 39 VAL C C 175.175 . . 140 39 39 VAL CA C 61.250 . . 141 39 39 VAL CB C 35.850 . . 142 39 39 VAL N N 128.719 . . 143 40 40 ASP H H 9.165 . . 144 40 40 ASP HA H 5.218 . . 145 40 40 ASP C C 175.157 . . 146 40 40 ASP CA C 55.310 . . 147 40 40 ASP CB C 42.500 . . 148 40 40 ASP N N 128.451 . . 149 41 41 MET H H 8.756 . . 150 41 41 MET HA H 5.467 . . 151 41 41 MET C C 173.590 . . 152 41 41 MET CA C 54.610 . . 153 41 41 MET CB C 37.490 . . 154 41 41 MET N N 120.544 . . 155 42 42 GLU H H 8.706 . . 156 42 42 GLU HA H 5.010 . . 157 42 42 GLU C C 177.323 . . 158 42 42 GLU CA C 54.480 . . 159 42 42 GLU CB C 32.260 . . 160 42 42 GLU N N 125.740 . . 161 43 43 GLY H H 8.917 . . 162 43 43 GLY HA2 H 3.971 . . 163 43 43 GLY C C 174.121 . . 164 43 43 GLY CA C 45.390 . . 165 43 43 GLY N N 111.314 . . 166 44 44 ALA H H 8.918 . . 167 44 44 ALA CA C 51.060 . . 168 44 44 ALA CB C 18.470 . . 169 44 44 ALA N N 128.665 . . 170 45 45 PRO HA H 4.300 . . 171 45 45 PRO C C 177.598 . . 172 45 45 PRO CA C 63.410 . . 173 45 45 PRO CB C 31.790 . . 174 46 46 GLY H H 9.449 . . 175 46 46 GLY HA2 H 3.828 . . 176 46 46 GLY C C 174.290 . . 177 46 46 GLY CA C 45.910 . . 178 46 46 GLY N N 111.319 . . 179 47 47 THR H H 7.426 . . 180 47 47 THR HA H 4.801 . . 181 47 47 THR C C 176.158 . . 182 47 47 THR CA C 60.380 . . 183 47 47 THR CB C 73.420 . . 184 47 47 THR N N 107.981 . . 185 48 48 LEU H H 8.966 . . 186 48 48 LEU HA H 4.057 . . 187 48 48 LEU C C 175.907 . . 188 48 48 LEU CA C 56.490 . . 189 48 48 LEU CB C 41.620 . . 190 48 48 LEU N N 119.132 . . 191 49 49 TYR H H 7.205 . . 192 49 49 TYR HA H 4.825 . . 193 49 49 TYR C C 174.634 . . 194 49 49 TYR CA C 56.110 . . 195 49 49 TYR CB C 38.390 . . 196 49 49 TYR N N 113.649 . . 197 50 50 GLU H H 6.934 . . 198 50 50 GLU HA H 3.477 . . 199 50 50 GLU C C 177.182 . . 200 50 50 GLU CA C 58.100 . . 201 50 50 GLU CB C 30.040 . . 202 50 50 GLU N N 122.006 . . 203 51 51 GLY H H 8.752 . . 204 51 51 GLY HA2 H 3.719 . . 205 51 51 GLY C C 173.997 . . 206 51 51 GLY CA C 45.500 . . 207 51 51 GLY N N 115.165 . . 208 52 52 GLU H H 7.900 . . 209 52 52 GLU HA H 3.970 . . 210 52 52 GLU CA C 56.440 . . 211 52 52 GLU CB C 32.700 . . 212 52 52 GLU N N 120.251 . . 213 53 53 LYS H H 8.046 . . 214 53 53 LYS HA H 4.686 . . 215 53 53 LYS C C 175.285 . . 216 53 53 LYS CA C 55.380 . . 217 53 53 LYS CB C 34.060 . . 218 53 53 LYS N N 120.435 . . 219 54 54 PHE H H 9.082 . . 220 54 54 PHE HA H 5.520 . . 221 54 54 PHE C C 175.151 . . 222 54 54 PHE CA C 54.690 . . 223 54 54 PHE CB C 43.600 . . 224 54 54 PHE N N 122.724 . . 225 55 55 GLN H H 10.001 . . 226 55 55 GLN HA H 5.351 . . 227 55 55 GLN C C 173.802 . . 228 55 55 GLN CA C 56.200 . . 229 55 55 GLN CB C 34.320 . . 230 55 55 GLN N N 121.971 . . 231 56 56 LEU H H 9.573 . . 232 56 56 LEU HA H 4.692 . . 233 56 56 LEU C C 174.265 . . 234 56 56 LEU CA C 53.420 . . 235 56 56 LEU CB C 46.690 . . 236 56 56 LEU N N 124.898 . . 237 57 57 LEU H H 8.890 . . 238 57 57 LEU HA H 5.170 . . 239 57 57 LEU C C 174.551 . . 240 57 57 LEU CA C 53.670 . . 241 57 57 LEU CB C 45.520 . . 242 57 57 LEU N N 124.234 . . 243 58 58 PHE H H 9.134 . . 244 58 58 PHE HA H 4.750 . . 245 58 58 PHE C C 174.407 . . 246 58 58 PHE CA C 56.000 . . 247 58 58 PHE CB C 42.940 . . 248 58 58 PHE N N 124.003 . . 249 59 59 LYS H H 8.732 . . 250 59 59 LYS HA H 4.883 . . 251 59 59 LYS C C 175.192 . . 252 59 59 LYS CA C 54.820 . . 253 59 59 LYS CB C 35.530 . . 254 59 59 LYS N N 120.089 . . 255 60 60 PHE H H 8.649 . . 256 60 60 PHE HA H 4.304 . . 257 60 60 PHE C C 174.636 . . 258 60 60 PHE CA C 57.250 . . 259 60 60 PHE CB C 41.160 . . 260 60 60 PHE N N 123.988 . . 261 61 61 SER H H 8.066 . . 262 61 61 SER C C 174.771 . . 263 61 61 SER CA C 57.130 . . 264 61 61 SER CB C 66.030 . . 265 61 61 SER N N 117.599 . . 266 62 62 SER H H 8.265 . . 267 62 62 SER CA C 61.650 . . 268 62 62 SER N N 119.994 . . 269 63 63 ARG HA H 4.450 . . 270 63 63 ARG C C 175.086 . . 271 63 63 ARG CA C 57.670 . . 272 63 63 ARG CB C 30.050 . . 273 64 64 TYR H H 7.471 . . 274 64 64 TYR CA C 59.680 . . 275 64 64 TYR CB C 38.720 . . 276 64 64 TYR N N 120.957 . . 277 65 65 PRO HA H 3.670 . . 278 65 65 PRO C C 174.345 . . 279 65 65 PRO CA C 63.460 . . 280 65 65 PRO CB C 33.370 . . 281 66 66 PHE H H 8.630 . . 282 66 66 PHE HA H 4.243 . . 283 66 66 PHE C C 175.867 . . 284 66 66 PHE CA C 61.080 . . 285 66 66 PHE CB C 38.010 . . 286 66 66 PHE N N 126.070 . . 287 67 67 ASP H H 7.126 . . 288 67 67 ASP HA H 3.959 . . 289 67 67 ASP CA C 5.630 . . 290 67 67 ASP CB C 34.840 . . 291 67 67 ASP N N 118.021 . . 292 68 68 SER H H 8.091 . . 293 68 68 SER CA C 55.750 . . 294 68 68 SER CB C 61.900 . . 295 68 68 SER N N 120.730 . . 296 69 69 PRO HA H 4.356 . . 297 69 69 PRO CA C 62.080 . . 298 69 69 PRO CB C 32.710 . . 299 70 70 GLN H H 8.049 . . 300 70 70 GLN CA C 55.070 . . 301 70 70 GLN CB C 30.490 . . 302 70 70 GLN N N 119.493 . . 303 71 71 VAL HA H 4.400 . . 304 71 71 VAL CA C 59.810 . . 305 71 71 VAL CB C 32.840 . . 306 72 72 MET H H 8.245 . . 307 72 72 MET HA H 4.731 . . 308 72 72 MET C C 174.779 . . 309 72 72 MET CA C 54.390 . . 310 72 72 MET CB C 36.140 . . 311 72 72 MET N N 120.767 . . 312 73 73 PHE H H 9.193 . . 313 73 73 PHE HA H 5.214 . . 314 73 73 PHE C C 175.404 . . 315 73 73 PHE CA C 59.580 . . 316 73 73 PHE CB C 40.620 . . 317 73 73 PHE N N 120.458 . . 318 74 74 THR H H 8.894 . . 319 74 74 THR HA H 4.777 . . 320 74 74 THR C C 173.551 . . 321 74 74 THR CA C 59.580 . . 322 74 74 THR CB C 71.300 . . 323 74 74 THR N N 113.842 . . 324 75 75 GLY H H 8.058 . . 325 75 75 GLY HA2 H 3.838 . . 326 75 75 GLY C C 173.980 . . 327 75 75 GLY CA C 44.710 . . 328 75 75 GLY N N 109.259 . . 329 76 76 GLU H H 8.356 . . 330 76 76 GLU HA H 4.141 . . 331 76 76 GLU C C 176.624 . . 332 76 76 GLU CA C 58.040 . . 333 76 76 GLU CB C 30.910 . . 334 76 76 GLU N N 116.661 . . 335 77 77 ASN H H 8.614 . . 336 77 77 ASN HA H 5.110 . . 337 77 77 ASN C C 176.525 . . 338 77 77 ASN CA C 52.240 . . 339 77 77 ASN CB C 39.710 . . 340 77 77 ASN N N 118.469 . . 341 78 78 ILE H H 7.736 . . 342 78 78 ILE CA C 59.390 . . 343 78 78 ILE CB C 41.640 . . 344 78 78 ILE N N 117.605 . . 345 79 79 PRO C C 176.134 . . 346 79 79 PRO CA C 62.830 . . 347 79 79 PRO CB C 31.160 . . 348 80 80 VAL H H 8.297 . . 349 80 80 VAL CA C 62.830 . . 350 80 80 VAL CB C 29.920 . . 351 80 80 VAL N N 123.378 . . 352 82 82 PRO C C 176.169 . . 353 82 82 PRO CA C 64.710 . . 354 82 82 PRO CB C 31.670 . . 355 83 83 HIS H H 10.996 . . 356 83 83 HIS HA H 4.841 . . 357 83 83 HIS C C 173.457 . . 358 83 83 HIS CA C 54.680 . . 359 83 83 HIS CB C 31.230 . . 360 83 83 HIS N N 121.199 . . 361 84 84 VAL H H 8.058 . . 362 84 84 VAL HA H 4.777 . . 363 84 84 VAL C C 175.155 . . 364 84 84 VAL CA C 61.100 . . 365 84 84 VAL CB C 34.110 . . 366 84 84 VAL N N 121.050 . . 367 85 85 TYR H H 9.136 . . 368 85 85 TYR HA H 4.685 . . 369 85 85 TYR C C 179.268 . . 370 85 85 TYR CA C 59.390 . . 371 85 85 TYR CB C 41.270 . . 372 85 85 TYR N N 126.195 . . 373 86 86 SER H H 10.052 . . 374 86 86 SER HA H 3.935 . . 375 86 86 SER C C 174.309 . . 376 86 86 SER CA C 61.890 . . 377 86 86 SER CB C 62.230 . . 378 86 86 SER N N 115.546 . . 379 87 87 ASN H H 7.331 . . 380 87 87 ASN C C 175.624 . . 381 87 87 ASN CA C 52.340 . . 382 87 87 ASN CB C 37.490 . . 383 87 87 ASN N N 116.470 . . 384 88 88 GLY H H 8.737 . . 385 88 88 GLY HA2 H 3.469 . . 386 88 88 GLY C C 174.247 . . 387 88 88 GLY CA C 45.910 . . 388 88 88 GLY N N 108.412 . . 389 89 89 HIS H H 7.494 . . 390 89 89 HIS CA C 56.300 . . 391 89 89 HIS CB C 31.860 . . 392 89 89 HIS N N 119.508 . . 393 90 90 ILE HA H 4.414 . . 394 90 90 ILE C C 174.510 . . 395 90 90 ILE CA C 58.320 . . 396 90 90 ILE CB C 39.280 . . 397 91 91 CYS H H 7.304 . . 398 91 91 CYS CA C 63.580 . . 399 91 91 CYS CB C 33.390 . . 400 91 91 CYS N N 123.587 . . 401 92 92 LEU HA H 4.670 . . 402 92 92 LEU C C 175.822 . . 403 92 92 LEU CA C 59.460 . . 404 92 92 LEU CB C 41.420 . . 405 93 93 SER H H 9.037 . . 406 93 93 SER HA H 4.331 . . 407 93 93 SER C C 177.433 . . 408 93 93 SER CA C 62.150 . . 409 93 93 SER N N 111.707 . . 410 94 94 ILE H H 7.859 . . 411 94 94 ILE HA H 173.538 . . 412 94 94 ILE CA C 64.310 . . 413 94 94 ILE CB C 37.900 . . 414 94 94 ILE N N 118.993 . . 415 95 95 LEU H H 7.351 . . 416 95 95 LEU HA H 4.652 . . 417 95 95 LEU C C 178.458 . . 418 95 95 LEU CA C 55.330 . . 419 95 95 LEU CB C 42.080 . . 420 95 95 LEU N N 113.763 . . 421 96 96 THR H H 7.794 . . 422 96 96 THR HA H 4.338 . . 423 96 96 THR C C 175.947 . . 424 96 96 THR CA C 60.960 . . 425 96 96 THR CB C 69.280 . . 426 96 96 THR N N 109.929 . . 427 97 97 GLU H H 8.913 . . 428 97 97 GLU HA H 4.317 . . 429 97 97 GLU C C 176.907 . . 430 97 97 GLU CA C 58.680 . . 431 97 97 GLU CB C 30.790 . . 432 97 97 GLU N N 123.314 . . 433 98 98 ASP H H 8.124 . . 434 98 98 ASP CA C 54.190 . . 435 98 98 ASP CB C 41.500 . . 436 98 98 ASP N N 116.420 . . 437 99 99 TRP HA H 4.420 . . 438 99 99 TRP C C 176.495 . . 439 99 99 TRP CA C 59.430 . . 440 99 99 TRP CB C 29.580 . . 441 100 100 SER H H 5.703 . . 442 100 100 SER CA C 55.370 . . 443 100 100 SER CB C 64.860 . . 444 100 100 SER N N 120.993 . . 445 101 101 PRO HA H 4.193 . . 446 101 101 PRO C C 175.227 . . 447 101 101 PRO CA C 63.700 . . 448 101 101 PRO CB C 31.420 . . 449 102 102 ALA H H 7.290 . . 450 102 102 ALA HA H 4.094 . . 451 102 102 ALA HB H 1.166 . . 452 102 102 ALA C C 178.797 . . 453 102 102 ALA CA C 52.830 . . 454 102 102 ALA CB C 19.010 . . 455 102 102 ALA N N 118.668 . . 456 103 103 LEU H H 7.263 . . 457 103 103 LEU CA C 54.210 . . 458 103 103 LEU CB C 41.710 . . 459 103 103 LEU N N 119.365 . . 460 104 104 SER HA H 4.381 . . 461 104 104 SER HB2 H 3.908 . . 462 104 104 SER HG H 4.940 . . 463 104 104 SER C C 175.278 . . 464 104 104 SER CA C 56.500 . . 465 104 104 SER CB C 66.770 . . 466 105 105 VAL H H 9.841 . . 467 105 105 VAL HA H 3.612 . . 468 105 105 VAL C C 179.053 . . 469 105 105 VAL CA C 68.070 . . 470 105 105 VAL CB C 31.620 . . 471 105 105 VAL N N 123.025 . . 472 106 106 GLN H H 9.109 . . 473 106 106 GLN HA H 3.855 . . 474 106 106 GLN HB2 H 2.010 . . 475 106 106 GLN HG2 H 2.312 . . 476 106 106 GLN C C 177.698 . . 477 106 106 GLN CA C 61.130 . . 478 106 106 GLN CB C 28.230 . . 479 106 106 GLN N N 121.218 . . 480 107 107 SER H H 8.209 . . 481 107 107 SER C C 177.828 . . 482 107 107 SER CA C 62.500 . . 483 107 107 SER CB C 62.670 . . 484 107 107 SER N N 115.531 . . 485 108 108 VAL H H 8.256 . . 486 108 108 VAL HA H 3.661 . . 487 108 108 VAL C C 178.087 . . 488 108 108 VAL CA C 66.970 . . 489 108 108 VAL CB C 31.710 . . 490 108 108 VAL N N 123.756 . . 491 109 109 CYS H H 8.781 . . 492 109 109 CYS HA H 3.935 . . 493 109 109 CYS C C 176.918 . . 494 109 109 CYS CA C 65.890 . . 495 109 109 CYS CB C 27.800 . . 496 109 109 CYS N N 118.175 . . 497 110 110 LEU H H 8.543 . . 498 110 110 LEU HA H 4.110 . . 499 110 110 LEU HB2 H 1.910 . . 500 110 110 LEU HG H 1.600 . . 501 110 110 LEU HD1 H 0.929 . . 502 110 110 LEU C C 180.150 . . 503 110 110 LEU CA C 58.480 . . 504 110 110 LEU CB C 41.010 . . 505 110 110 LEU N N 118.491 . . 506 111 111 SER H H 8.181 . . 507 111 111 SER C C 177.009 . . 508 111 111 SER CA C 63.050 . . 509 111 111 SER CB C 62.980 . . 510 111 111 SER N N 117.917 . . 511 112 112 ILE H H 8.249 . . 512 112 112 ILE HA H 3.673 . . 513 112 112 ILE C C 177.441 . . 514 112 112 ILE CA C 65.430 . . 515 112 112 ILE CB C 37.950 . . 516 112 112 ILE N N 124.764 . . 517 113 113 ILE H H 8.415 . . 518 113 113 ILE HA H 3.596 . . 519 113 113 ILE C C 179.525 . . 520 113 113 ILE CA C 66.260 . . 521 113 113 ILE CB C 38.780 . . 522 113 113 ILE N N 121.123 . . 523 114 114 SER H H 8.241 . . 524 114 114 SER HA H 4.300 . . 525 114 114 SER C C 176.915 . . 526 114 114 SER CA C 61.510 . . 527 114 114 SER CB C 62.990 . . 528 114 114 SER N N 115.247 . . 529 115 115 MET H H 8.216 . . 530 115 115 MET C C 179.552 . . 531 115 115 MET CA C 59.030 . . 532 115 115 MET CB C 33.040 . . 533 115 115 MET N N 122.921 . . 534 116 116 LEU H H 7.981 . . 535 116 116 LEU HA H 4.077 . . 536 116 116 LEU C C 179.264 . . 537 116 116 LEU CA C 58.770 . . 538 116 116 LEU CB C 40.630 . . 539 116 116 LEU N N 120.553 . . 540 117 117 SER H H 8.467 . . 541 117 117 SER HA H 4.342 . . 542 117 117 SER C C 175.042 . . 543 117 117 SER CA C 61.700 . . 544 117 117 SER CB C 63.120 . . 545 117 117 SER N N 114.100 . . 546 118 118 SER H H 8.037 . . 547 118 118 SER HA H 4.485 . . 548 118 118 SER HB2 H 4.060 . . 549 118 118 SER C C 174.142 . . 550 118 118 SER CA C 59.000 . . 551 118 118 SER CB C 64.040 . . 552 118 118 SER N N 113.628 . . 553 119 119 CYS H H 7.250 . . 554 119 119 CYS CA C 59.190 . . 555 119 119 CYS CB C 28.270 . . 556 119 119 CYS N N 122.293 . . 557 120 120 LYS HA H 4.540 . . 558 120 120 LYS HB2 H 1.700 . . 559 120 120 LYS HE2 H 3.050 . . 560 120 120 LYS C C 176.345 . . 561 120 120 LYS CA C 65.050 . . 562 120 120 LYS CB C 33.550 . . 563 121 121 GLU H H 7.700 . . 564 121 121 GLU HA H 4.229 . . 565 121 121 GLU C C 174.053 . . 566 121 121 GLU CA C 56.190 . . 567 121 121 GLU CB C 32.690 . . 568 121 121 GLU N N 120.936 . . 569 122 122 LYS H H 8.890 . . 570 122 122 LYS HA H 3.862 . . 571 122 122 LYS C C 174.440 . . 572 122 122 LYS CA C 58.280 . . 573 122 122 LYS CB C 32.410 . . 574 122 122 LYS N N 127.472 . . 575 123 123 ARG H H 6.841 . . 576 123 123 ARG HA H 4.270 . . 577 123 123 ARG HB2 H 1.830 . . 578 123 123 ARG HG2 H 1.300 . . 579 123 123 ARG HD2 H 3.040 . . 580 123 123 ARG C C 172.653 . . 581 123 123 ARG CA C 54.580 . . 582 123 123 ARG CB C 32.230 . . 583 123 123 ARG N N 123.268 . . 584 124 124 ARG H H 8.044 . . 585 124 124 ARG CA C 54.710 . . 586 124 124 ARG CB C 29.080 . . 587 124 124 ARG N N 116.787 . . 588 126 126 PRO CA C 64.800 . . 589 126 126 PRO CB C 31.780 . . 590 127 127 ASP H H 8.711 . . 591 127 127 ASP HA H 5.124 . . 592 127 127 ASP C C 172.871 . . 593 127 127 ASP CA C 52.670 . . 594 127 127 ASP CB C 39.140 . . 595 127 127 ASP N N 115.165 . . 596 128 128 ASN H H 8.502 . . 597 128 128 ASN CA C 56.480 . . 598 128 128 ASN CB C 38.560 . . 599 128 128 ASN N N 127.858 . . 600 129 129 SER C C 176.346 . . 601 129 129 SER CA C 62.330 . . 602 130 130 PHE H H 8.022 . . 603 130 130 PHE HA H 4.120 . . 604 130 130 PHE HB2 H 3.233 . . 605 130 130 PHE C C 177.740 . . 606 130 130 PHE CA C 60.960 . . 607 130 130 PHE CB C 39.760 . . 608 130 130 PHE N N 121.897 . . 609 131 131 TYR H H 8.871 . . 610 131 131 TYR HA H 3.746 . . 611 131 131 TYR C C 178.140 . . 612 131 131 TYR CA C 62.290 . . 613 131 131 TYR CB C 39.540 . . 614 131 131 TYR N N 122.173 . . 615 132 132 VAL H H 8.551 . . 616 132 132 VAL C C 178.082 . . 617 132 132 VAL CA C 66.330 . . 618 132 132 VAL CB C 31.450 . . 619 132 132 VAL N N 116.993 . . 620 133 133 ARG H H 7.545 . . 621 133 133 ARG CA C 58.980 . . 622 133 133 ARG CB C 30.250 . . 623 133 133 ARG N N 118.860 . . 624 134 134 THR CA C 62.280 . . 625 134 134 THR CB C 69.790 . . 626 135 135 CYS H H 7.881 . . 627 135 135 CYS CA C 59.760 . . 628 135 135 CYS CB C 39.010 . . 629 135 135 CYS N N 125.959 . . 630 136 136 ASN HA H 4.010 . . 631 136 136 ASN C C 177.768 . . 632 136 136 ASN CA C 54.160 . . 633 136 136 ASN CB C 38.470 . . 634 137 137 LYS H H 7.678 . . 635 137 137 LYS HA H 4.196 . . 636 137 137 LYS C C 176.185 . . 637 137 137 LYS CA C 56.980 . . 638 137 137 LYS CB C 32.870 . . 639 137 137 LYS N N 119.224 . . 640 138 138 ASN H H 7.969 . . 641 138 138 ASN CA C 51.530 . . 642 138 138 ASN CB C 38.940 . . 643 138 138 ASN N N 117.174 . . 644 139 139 PRO HA H 4.398 . . 645 139 139 PRO C C 177.335 . . 646 139 139 PRO CA C 63.850 . . 647 139 139 PRO CB C 32.110 . . 648 140 140 LYS H H 8.108 . . 649 140 140 LYS HA H 32.650 . . 650 140 140 LYS C C 176.564 . . 651 140 140 LYS CA C 56.990 . . 652 140 140 LYS N N 118.218 . . 653 141 141 LYS H H 8.135 . . 654 141 141 LYS C C 177.924 . . 655 141 141 LYS CA C 56.100 . . 656 141 141 LYS CB C 29.780 . . 657 141 141 LYS N N 119.276 . . 658 142 142 THR H H 8.030 . . 659 142 142 THR CA C 61.850 . . 660 142 142 THR CB C 69.660 . . 661 142 142 THR N N 115.380 . . 662 143 143 LYS C C 178.955 . . 663 144 144 TRP H H 8.094 . . 664 144 144 TRP C C 176.557 . . 665 144 144 TRP CA C 57.870 . . 666 144 144 TRP CB C 33.000 . . 667 144 144 TRP N N 120.470 . . 668 145 145 TRP H H 8.488 . . 669 145 145 TRP CA C 57.120 . . 670 145 145 TRP CB C 32.850 . . 671 145 145 TRP N N 120.330 . . 672 146 146 TYR C C 174.706 . . 673 146 146 TYR CA C 57.430 . . 674 146 146 TYR CB C 38.740 . . 675 147 147 HIS H H 7.886 . . 676 147 147 HIS HA H 4.186 . . 677 147 147 HIS C C 176.874 . . 678 147 147 HIS CA C 56.240 . . 679 147 147 HIS CB C 31.200 . . 680 147 147 HIS N N 121.604 . . 681 148 148 ASP H H 8.109 . . 682 148 148 ASP HA H 4.544 . . 683 148 148 ASP C C 175.661 . . 684 148 148 ASP CA C 54.180 . . 685 148 148 ASP CB C 41.680 . . 686 148 148 ASP N N 122.629 . . 687 149 149 ASP H H 8.395 . . 688 149 149 ASP HA H 4.654 . . 689 149 149 ASP HB2 H 2.678 . . 690 149 149 ASP C C 176.551 . . 691 149 149 ASP CA C 54.610 . . 692 149 149 ASP CB C 41.360 . . 693 149 149 ASP N N 121.321 . . 694 150 150 THR H H 8.259 . . 695 150 150 THR HA H 4.296 . . 696 150 150 THR HG2 H 1.204 . . 697 150 150 THR C C 173.994 . . 698 150 150 THR CA C 62.310 . . 699 150 150 THR CB C 69.870 . . 700 150 150 THR N N 113.450 . . 701 151 151 CYS H H 7.892 . . 702 151 151 CYS CA C 59.760 . . 703 151 151 CYS CB C 29.170 . . 704 151 151 CYS N N 125.062 . . stop_ save_