data_36081 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Retracted state of S65-phosphorylated ubiquitin ; _BMRB_accession_number 36081 _BMRB_flat_file_name bmr36081.str _Entry_type original _Submission_date 2017-05-05 _Accession_date 2017-08-02 _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 Dong X. . . 2 Gong Z. . . 3 Qin L. Y. . 4 Ran M. L. . 5 Zhang C. L. . 6 Liu K. . . 7 Liu Z. . . 8 Zhang W. P. . 9 Tang C. . . 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" 282 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36082 'Relaxed state of S65-phosphorylated ubiquitin' stop_ _Original_release_date 2017-08-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ubiquitin S65 phosphorylation engenders a pH-sensitive conformational switch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28611216 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dong X. . . 2 Gong Z. . . 3 Lu Y. B. . 4 Liu K. . . 5 Qin L. Y. . 6 Ran M. L. . 7 Zhang C. L. . 8 Liu Z. . . 9 Zhang W. P. . 10 Tang C. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 114 _Journal_issue 26 _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6770 _Page_last 6775 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'retracted phosphorylated ubiquitin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 Polyubiquitin-B _Molecular_mass 8656.811 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKEXTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 ILE 4 4 PHE 5 5 VAL 6 6 LYS 7 7 THR 8 8 LEU 9 9 THR 10 10 GLY 11 11 LYS 12 12 THR 13 13 ILE 14 14 THR 15 15 LEU 16 16 GLU 17 17 VAL 18 18 GLU 19 19 PRO 20 20 SER 21 21 ASP 22 22 THR 23 23 ILE 24 24 GLU 25 25 ASN 26 26 VAL 27 27 LYS 28 28 ALA 29 29 LYS 30 30 ILE 31 31 GLN 32 32 ASP 33 33 LYS 34 34 GLU 35 35 GLY 36 36 ILE 37 37 PRO 38 38 PRO 39 39 ASP 40 40 GLN 41 41 GLN 42 42 ARG 43 43 LEU 44 44 ILE 45 45 PHE 46 46 ALA 47 47 GLY 48 48 LYS 49 49 GLN 50 50 LEU 51 51 GLU 52 52 ASP 53 53 GLY 54 54 ARG 55 55 THR 56 56 LEU 57 57 SER 58 58 ASP 59 59 TYR 60 60 ASN 61 61 ILE 62 62 GLN 63 63 LYS 64 64 GLU 65 65 SEP 66 66 THR 67 67 LEU 68 68 HIS 69 69 LEU 70 70 VAL 71 71 LEU 72 72 ARG 73 73 LEU 74 74 ARG 75 75 GLY 76 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens UBB 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_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [U-98% 13C; U-98% 15N] phosphorylated ubiquitin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-98% 13C; U-98% 15N]' HEPES 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 7.4 . 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 water C 13 protons ppm 4.7 na indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 entity_1 _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 1 1 MET HE H 1.767 . 1 2 1 1 MET C C 171.222 . 1 3 2 2 GLN H H 8.607 . 1 4 2 2 GLN HA H 5.066 . 1 5 2 2 GLN HB2 H 1.876 . 1 6 2 2 GLN HG2 H 2.178 . 1 7 2 2 GLN C C 174.801 . 1 8 2 2 GLN CA C 54.971 . 1 9 2 2 GLN CB C 31.240 . 1 10 2 2 GLN N N 123.656 . 1 11 3 3 ILE H H 8.506 . 1 12 3 3 ILE HA H 4.718 . 1 13 3 3 ILE HB H 1.570 . 1 14 3 3 ILE HG12 H 1.228 . 1 15 3 3 ILE HD1 H 0.640 . 1 16 3 3 ILE C C 173.302 . 1 17 3 3 ILE CA C 58.773 . 1 18 3 3 ILE CB C 40.838 . 1 19 3 3 ILE CG1 C 26.431 . 1 20 3 3 ILE CG2 C 18.367 . 1 21 3 3 ILE CD1 C 14.455 . 1 22 3 3 ILE N N 116.941 . 1 23 4 4 PHE H H 8.476 . 1 24 4 4 PHE HA H 5.200 . 1 25 4 4 PHE HB2 H 2.686 . 1 26 4 4 PHE HB3 H 2.649 . 1 27 4 4 PHE HD1 H 7.060 . 1 28 4 4 PHE HD2 H 7.060 . 1 29 4 4 PHE C C 174.989 . 1 30 4 4 PHE CA C 55.693 . 1 31 4 4 PHE CB C 40.669 . 1 32 4 4 PHE N N 122.544 . 1 33 5 5 VAL H H 9.339 . 1 34 5 5 VAL HA H 4.608 . 1 35 5 5 VAL HB H 1.958 . 1 36 5 5 VAL HG1 H 0.668 . 1 37 5 5 VAL HG2 H 0.690 . 1 38 5 5 VAL C C 174.595 . 1 39 5 5 VAL CA C 60.589 . 1 40 5 5 VAL CB C 33.604 . 1 41 5 5 VAL CG1 C 21.131 . 1 42 5 5 VAL CG2 C 22.208 . 1 43 5 5 VAL N N 123.610 . 1 44 6 6 LYS H H 8.824 . 1 45 6 6 LYS HA H 5.167 . 1 46 6 6 LYS HB2 H 1.893 . 1 47 6 6 LYS HG2 H 1.537 . 1 48 6 6 LYS C C 176.570 . 1 49 6 6 LYS CA C 55.306 . 1 50 6 6 LYS CB C 33.968 . 1 51 6 6 LYS CG C 24.882 . 1 52 6 6 LYS CD C 29.394 . 1 53 6 6 LYS CE C 42.460 . 1 54 6 6 LYS N N 128.730 . 1 55 7 7 THR H H 8.748 . 1 56 7 7 THR HA H 4.788 . 1 57 7 7 THR HG2 H 1.159 . 1 58 7 7 THR C C 176.875 . 1 59 7 7 THR CA C 60.759 . 1 60 7 7 THR CB C 70.186 . 1 61 7 7 THR CG2 C 21.734 . 1 62 7 7 THR N N 115.625 . 1 63 8 8 LEU H H 8.959 . 1 64 8 8 LEU HA H 4.858 . 1 65 8 8 LEU CA C 57.510 . 1 66 8 8 LEU CB C 41.589 . 1 67 8 8 LEU N N 120.522 . 1 68 9 9 THR C C 175.448 . 1 69 10 10 GLY H H 7.853 . 1 70 10 10 GLY HA2 H 3.569 . 1 71 10 10 GLY HA3 H 4.330 . 1 72 10 10 GLY C C 173.925 . 1 73 10 10 GLY CA C 45.386 . 1 74 10 10 GLY N N 109.457 . 1 75 11 11 LYS H H 7.239 . 1 76 11 11 LYS HA H 4.367 . 1 77 11 11 LYS HB2 H 1.717 . 1 78 11 11 LYS HG2 H 1.310 . 1 79 11 11 LYS C C 175.654 . 1 80 11 11 LYS CA C 56.030 . 1 81 11 11 LYS CB C 33.370 . 1 82 11 11 LYS N N 121.518 . 1 83 12 12 THR H H 8.673 . 1 84 12 12 THR HA H 5.169 . 1 85 12 12 THR HB H 3.953 . 1 86 12 12 THR HG2 H 1.156 . 1 87 12 12 THR C C 174.594 . 1 88 12 12 THR CA C 62.353 . 1 89 12 12 THR CB C 70.188 . 1 90 12 12 THR CG2 C 22.150 . 1 91 12 12 THR N N 120.274 . 1 92 13 13 ILE H H 9.359 . 1 93 13 13 ILE HA H 4.545 . 1 94 13 13 ILE HB H 1.805 . 1 95 13 13 ILE HG12 H 1.391 . 1 96 13 13 ILE HG13 H 1.399 . 1 97 13 13 ILE HG2 H 0.942 . 1 98 13 13 ILE HD1 H 0.802 . 1 99 13 13 ILE C C 174.654 . 1 100 13 13 ILE CA C 59.969 . 1 101 13 13 ILE CB C 40.838 . 1 102 13 13 ILE CG1 C 26.594 . 1 103 13 13 ILE CG2 C 17.850 . 1 104 13 13 ILE CD1 C 14.581 . 1 105 13 13 ILE N N 126.521 . 1 106 14 14 THR H H 8.585 . 1 107 14 14 THR HA H 4.961 . 1 108 14 14 THR HB H 3.895 . 1 109 14 14 THR HG2 H 0.839 . 1 110 14 14 THR C C 173.691 . 1 111 14 14 THR CA C 61.133 . 1 112 14 14 THR CB C 70.038 . 1 113 14 14 THR CG2 C 21.782 . 1 114 14 14 THR N N 120.216 . 1 115 15 15 LEU H H 8.698 . 1 116 15 15 LEU HA H 4.715 . 1 117 15 15 LEU HB2 H 1.366 . 1 118 15 15 LEU HB3 H 1.251 . 1 119 15 15 LEU HD1 H 0.733 . 1 120 15 15 LEU C C 174.642 . 1 121 15 15 LEU CA C 52.926 . 1 122 15 15 LEU CB C 45.863 . 1 123 15 15 LEU CD1 C 24.478 . 1 124 15 15 LEU CD2 C 26.848 . 1 125 15 15 LEU N N 124.719 . 1 126 16 16 GLU H H 8.252 . 1 127 16 16 GLU HA H 4.904 . 1 128 16 16 GLU HB2 H 1.836 . 1 129 16 16 GLU HG2 H 2.135 . 1 130 16 16 GLU C C 175.785 . 1 131 16 16 GLU CA C 55.313 . 1 132 16 16 GLU CB C 30.193 . 1 133 16 16 GLU CG C 35.917 . 1 134 16 16 GLU N N 122.781 . 1 135 17 17 VAL H H 8.569 . 1 136 17 17 VAL HA H 4.665 . 1 137 17 17 VAL HB H 2.322 . 1 138 17 17 VAL HG1 H 0.400 . 1 139 17 17 VAL HG2 H 0.713 . 1 140 17 17 VAL C C 174.131 . 1 141 17 17 VAL CA C 58.689 . 1 142 17 17 VAL CB C 35.880 . 1 143 17 17 VAL CG1 C 19.427 . 1 144 17 17 VAL CG2 C 22.276 . 1 145 17 17 VAL N N 117.548 . 1 146 18 18 GLU H H 8.688 . 1 147 18 18 GLU HA H 4.932 . 1 148 18 18 GLU HB2 H 1.623 . 1 149 18 18 GLU HB3 H 2.092 . 1 150 18 18 GLU CA C 53.157 . 1 151 18 18 GLU CB C 30.581 . 1 152 18 18 GLU N N 120.404 . 1 153 19 19 PRO HA H 4.130 . 1 154 19 19 PRO HB2 H 2.289 . 1 155 19 19 PRO HG2 H 1.983 . 1 156 19 19 PRO HD2 H 3.734 . 1 157 19 19 PRO HD3 H 3.734 . 1 158 19 19 PRO C C 175.304 . 1 159 19 19 PRO CA C 65.289 . 1 160 19 19 PRO CB C 31.815 . 1 161 19 19 PRO CG C 28.154 . 1 162 19 19 PRO CD C 50.537 . 1 163 20 20 SER H H 7.120 . 1 164 20 20 SER HA H 4.116 . 1 165 20 20 SER HB2 H 3.777 . 1 166 20 20 SER HB3 H 3.777 . 1 167 20 20 SER C C 174.451 . 1 168 20 20 SER CA C 57.342 . 1 169 20 20 SER CB C 63.534 . 1 170 20 20 SER N N 104.392 . 1 171 21 21 ASP H H 7.987 . 1 172 21 21 ASP HA H 4.681 . 1 173 21 21 ASP HB2 H 2.484 . 1 174 21 21 ASP HB3 H 2.911 . 1 175 21 21 ASP C C 176.296 . 1 176 21 21 ASP CA C 55.731 . 1 177 21 21 ASP CB C 40.899 . 1 178 21 21 ASP N N 123.782 . 1 179 22 22 THR H H 8.027 . 1 180 22 22 THR HA H 4.842 . 1 181 22 22 THR HB H 4.034 . 1 182 22 22 THR HG2 H 1.131 . 1 183 22 22 THR C C 176.427 . 1 184 22 22 THR CA C 59.855 . 1 185 22 22 THR CB C 71.283 . 1 186 22 22 THR CG2 C 22.442 . 1 187 22 22 THR N N 109.360 . 1 188 23 23 ILE H H 8.484 . 1 189 23 23 ILE HG12 H 1.815 . 1 190 23 23 ILE HG13 H 1.261 . 1 191 23 23 ILE CA C 62.603 . 1 192 23 23 ILE CB C 34.673 . 1 193 23 23 ILE CG1 C 28.383 . 1 194 23 23 ILE N N 121.225 . 1 195 24 24 GLU HA H 3.859 . 1 196 24 24 GLU HB2 H 1.989 . 1 197 24 24 GLU HG2 H 2.338 . 1 198 24 24 GLU C C 178.910 . 1 199 24 24 GLU CA C 60.756 . 1 200 24 24 GLU CB C 28.744 . 1 201 25 25 ASN H H 7.952 . 1 202 25 25 ASN HA H 4.528 . 1 203 25 25 ASN HB2 H 2.823 . 1 204 25 25 ASN HB3 H 3.153 . 1 205 25 25 ASN CA C 55.990 . 1 206 25 25 ASN CB C 38.335 . 1 207 25 25 ASN N N 121.433 . 1 208 26 26 VAL H H 8.059 . 1 209 26 26 VAL HA H 3.351 . 1 210 26 26 VAL HB H 2.310 . 1 211 26 26 VAL HG1 H 0.939 . 1 212 26 26 VAL HG2 H 0.668 . 1 213 26 26 VAL C C 177.838 . 1 214 26 26 VAL CA C 67.692 . 1 215 26 26 VAL CB C 30.798 . 1 216 26 26 VAL CG1 C 21.799 . 1 217 26 26 VAL CG2 C 23.630 . 1 218 26 26 VAL N N 122.241 . 1 219 27 27 LYS H H 8.561 . 1 220 27 27 LYS HA H 4.555 . 1 221 27 27 LYS HB2 H 1.962 . 1 222 27 27 LYS HG2 H 1.439 . 1 223 27 27 LYS C C 180.457 . 1 224 27 27 LYS CA C 59.206 . 1 225 27 27 LYS CB C 33.761 . 1 226 27 27 LYS CG C 26.197 . 1 227 27 27 LYS CD C 30.653 . 1 228 27 27 LYS N N 118.803 . 1 229 28 28 ALA H H 8.054 . 1 230 28 28 ALA HA H 4.131 . 1 231 28 28 ALA HB H 1.599 . 1 232 28 28 ALA C C 180.160 . 1 233 28 28 ALA CA C 55.464 . 1 234 28 28 ALA CB C 17.658 . 1 235 28 28 ALA N N 123.595 . 1 236 29 29 LYS H H 7.819 . 1 237 29 29 LYS HA H 4.158 . 1 238 29 29 LYS HB2 H 2.047 . 1 239 29 29 LYS HD2 H 1.767 . 1 240 29 29 LYS HE2 H 3.352 . 1 241 29 29 LYS C C 175.106 . 1 242 29 29 LYS CA C 59.689 . 1 243 29 29 LYS CB C 33.252 . 1 244 29 29 LYS CG C 26.461 . 1 245 29 29 LYS CD C 30.311 . 1 246 29 29 LYS N N 120.032 . 1 247 30 30 ILE H H 8.203 . 1 248 30 30 ILE HA H 3.473 . 1 249 30 30 ILE HB H 1.593 . 1 250 30 30 ILE HG12 H 0.867 . 1 251 30 30 ILE HG2 H 0.665 . 1 252 30 30 ILE HD1 H 0.692 . 1 253 30 30 ILE C C 178.112 . 1 254 30 30 ILE CA C 66.141 . 1 255 30 30 ILE CB C 36.712 . 1 256 30 30 ILE CG1 C 27.600 . 1 257 30 30 ILE CG2 C 17.213 . 1 258 30 30 ILE CD1 C 15.126 . 1 259 30 30 ILE N N 121.126 . 1 260 31 31 GLN H H 8.622 . 1 261 31 31 GLN HA H 3.784 . 1 262 31 31 GLN HB2 H 1.922 . 1 263 31 31 GLN HG2 H 2.291 . 1 264 31 31 GLN C C 178.759 . 1 265 31 31 GLN CA C 60.073 . 1 266 31 31 GLN CB C 27.604 . 1 267 31 31 GLN N N 123.692 . 1 268 32 32 ASP H H 7.983 . 1 269 32 32 ASP HA H 4.286 . 1 270 32 32 ASP HB2 H 2.764 . 1 271 32 32 ASP HB3 H 2.764 . 1 272 32 32 ASP C C 177.188 . 1 273 32 32 ASP CA C 57.395 . 1 274 32 32 ASP CB C 41.077 . 1 275 32 32 ASP N N 119.830 . 1 276 33 33 LYS H H 7.401 . 1 277 33 33 LYS HA H 4.294 . 1 278 33 33 LYS HB2 H 1.922 . 1 279 33 33 LYS HD2 H 1.611 . 1 280 33 33 LYS C C 177.745 . 1 281 33 33 LYS CA C 58.114 . 1 282 33 33 LYS CB C 33.933 . 1 283 33 33 LYS CG C 25.302 . 1 284 33 33 LYS CD C 29.012 . 1 285 33 33 LYS CE C 42.372 . 1 286 33 33 LYS N N 115.593 . 1 287 34 34 GLU H H 8.733 . 1 288 34 34 GLU HA H 4.546 . 1 289 34 34 GLU HB2 H 1.660 . 1 290 34 34 GLU HB3 H 2.239 . 1 291 34 34 GLU HG2 H 2.124 . 1 292 34 34 GLU C C 177.915 . 1 293 34 34 GLU CA C 55.395 . 1 294 34 34 GLU CB C 33.333 . 1 295 34 34 GLU CG C 36.522 . 1 296 34 34 GLU N N 114.420 . 1 297 35 35 GLY H H 8.519 . 1 298 35 35 GLY HA2 H 4.086 . 1 299 35 35 GLY HA3 H 3.910 . 1 300 35 35 GLY C C 173.875 . 1 301 35 35 GLY CA C 46.038 . 1 302 35 35 GLY N N 109.042 . 1 303 36 36 ILE H H 6.158 . 1 304 36 36 ILE HA H 4.413 . 1 305 36 36 ILE HB H 1.372 . 1 306 36 36 ILE HG12 H 1.071 . 1 307 36 36 ILE HD1 H 0.771 . 1 308 36 36 ILE CA C 57.799 . 1 309 36 36 ILE CB C 40.497 . 1 310 36 36 ILE CD1 C 13.615 . 1 311 36 36 ILE N N 120.436 . 1 312 38 38 PRO HA H 4.082 . 1 313 38 38 PRO HB2 H 2.042 . 1 314 38 38 PRO HB3 H 2.216 . 1 315 38 38 PRO HG2 H 1.589 . 1 316 38 38 PRO HD2 H 3.683 . 1 317 38 38 PRO HD3 H 3.683 . 1 318 38 38 PRO C C 178.204 . 1 319 38 38 PRO CA C 66.264 . 1 320 38 38 PRO CB C 32.916 . 1 321 38 38 PRO CG C 27.798 . 1 322 38 38 PRO CD C 51.144 . 1 323 39 39 ASP H H 8.573 . 1 324 39 39 ASP HA H 4.389 . 1 325 39 39 ASP HB2 H 2.694 . 1 326 39 39 ASP HB3 H 2.694 . 1 327 39 39 ASP C C 177.018 . 1 328 39 39 ASP CA C 55.780 . 1 329 39 39 ASP CB C 39.796 . 1 330 39 39 ASP N N 113.713 . 1 331 40 40 GLN H H 7.841 . 1 332 40 40 GLN HA H 4.345 . 1 333 40 40 GLN HB2 H 1.818 . 1 334 40 40 GLN HG2 H 2.398 . 1 335 40 40 GLN C C 175.460 . 1 336 40 40 GLN CA C 55.586 . 1 337 40 40 GLN CB C 30.037 . 1 338 40 40 GLN CG C 34.118 . 1 339 40 40 GLN N N 116.852 . 1 340 41 41 GLN H H 7.385 . 1 341 41 41 GLN HA H 4.126 . 1 342 41 41 GLN HB2 H 1.891 . 1 343 41 41 GLN HG2 H 2.494 . 1 344 41 41 GLN HE21 H 6.467 . 1 345 41 41 GLN C C 176.292 . 1 346 41 41 GLN CA C 56.983 . 1 347 41 41 GLN CB C 31.200 . 1 348 41 41 GLN CG C 33.727 . 1 349 41 41 GLN N N 118.012 . 1 350 42 42 ARG H H 8.672 . 1 351 42 42 ARG HA H 4.452 . 1 352 42 42 ARG HB2 H 1.569 . 1 353 42 42 ARG HG2 H 1.382 . 1 354 42 42 ARG HD2 H 3.067 . 1 355 42 42 ARG HD3 H 3.067 . 1 356 42 42 ARG C C 173.755 . 1 357 42 42 ARG CA C 54.965 . 1 358 42 42 ARG CB C 31.607 . 1 359 42 42 ARG CG C 27.059 . 1 360 42 42 ARG CD C 43.784 . 1 361 42 42 ARG N N 123.053 . 1 362 43 43 LEU H H 8.897 . 1 363 43 43 LEU HA H 5.151 . 1 364 43 43 LEU HB2 H 1.115 . 1 365 43 43 LEU HB3 H 1.561 . 1 366 43 43 LEU HD1 H 1.128 . 1 367 43 43 LEU HD2 H 0.728 . 1 368 43 43 LEU C C 175.149 . 1 369 43 43 LEU CA C 53.149 . 1 370 43 43 LEU CB C 44.774 . 1 371 43 43 LEU CD1 C 24.024 . 1 372 43 43 LEU CD2 C 26.610 . 1 373 43 43 LEU N N 124.567 . 1 374 44 44 ILE H H 9.201 . 1 375 44 44 ILE HA H 4.754 . 1 376 44 44 ILE HB H 1.784 . 1 377 44 44 ILE HG12 H 1.134 . 1 378 44 44 ILE HG13 H 1.134 . 1 379 44 44 ILE HG2 H 0.656 . 1 380 44 44 ILE HD1 H 0.650 . 1 381 44 44 ILE C C 175.444 . 1 382 44 44 ILE CA C 59.257 . 1 383 44 44 ILE CB C 39.656 . 1 384 44 44 ILE CG1 C 27.360 . 1 385 44 44 ILE CG2 C 17.885 . 1 386 44 44 ILE CD1 C 12.308 . 1 387 44 44 ILE N N 123.560 . 1 388 45 45 PHE H H 9.065 . 1 389 45 45 PHE HA H 5.083 . 1 390 45 45 PHE HB2 H 2.833 . 1 391 45 45 PHE HB3 H 2.861 . 1 392 45 45 PHE HD1 H 7.286 . 1 393 45 45 PHE HD2 H 7.286 . 1 394 45 45 PHE CA C 55.586 . 1 395 45 45 PHE CB C 42.742 . 1 396 45 45 PHE N N 127.584 . 1 397 46 46 ALA HA H 3.724 . 1 398 46 46 ALA HB H 0.833 . 1 399 46 46 ALA C C 177.288 . 1 400 46 46 ALA CA C 52.616 . 1 401 46 46 ALA CB C 16.396 . 1 402 47 47 GLY H H 8.071 . 1 403 47 47 GLY HA2 H 4.113 . 1 404 47 47 GLY HA3 H 3.434 . 1 405 47 47 GLY C C 178.247 . 1 406 47 47 GLY CA C 45.384 . 1 407 47 47 GLY N N 102.587 . 1 408 48 48 LYS H H 8.062 . 1 409 48 48 LYS HA H 4.587 . 1 410 48 48 LYS HB2 H 1.879 . 1 411 48 48 LYS HG2 H 1.491 . 1 412 48 48 LYS C C 174.575 . 1 413 48 48 LYS CA C 54.583 . 1 414 48 48 LYS CB C 34.439 . 1 415 48 48 LYS CG C 24.691 . 1 416 48 48 LYS CD C 29.325 . 1 417 48 48 LYS CE C 42.042 . 1 418 48 48 LYS N N 122.307 . 1 419 49 49 GLN H H 8.726 . 1 420 49 49 GLN HA H 4.564 . 1 421 49 49 GLN HB2 H 1.963 . 1 422 49 49 GLN HG2 H 2.222 . 1 423 49 49 GLN C C 175.829 . 1 424 49 49 GLN CA C 55.865 . 1 425 49 49 GLN CB C 29.193 . 1 426 49 49 GLN CG C 34.766 . 1 427 49 49 GLN N N 123.617 . 1 428 50 50 LEU H H 8.695 . 1 429 50 50 LEU HA H 4.050 . 1 430 50 50 LEU HB2 H 1.035 . 1 431 50 50 LEU HB3 H 1.382 . 1 432 50 50 LEU HD2 H 0.484 . 1 433 50 50 LEU C C 176.660 . 1 434 50 50 LEU CA C 54.614 . 1 435 50 50 LEU CB C 41.553 . 1 436 50 50 LEU CD1 C 20.323 . 1 437 50 50 LEU CD2 C 25.835 . 1 438 50 50 LEU N N 126.249 . 1 439 51 51 GLU H H 8.188 . 1 440 51 51 GLU HA H 4.480 . 1 441 51 51 GLU HB2 H 2.327 . 1 442 51 51 GLU HB3 H 1.906 . 1 443 51 51 GLU HG2 H 2.356 . 1 444 51 51 GLU HG3 H 2.307 . 1 445 51 51 GLU C C 175.611 . 1 446 51 51 GLU CA C 55.917 . 1 447 51 51 GLU CB C 31.976 . 1 448 51 51 GLU CG C 36.566 . 1 449 51 51 GLU N N 122.886 . 1 450 52 52 ASP H H 8.205 . 1 451 52 52 ASP CA C 56.619 . 1 452 52 52 ASP CB C 40.604 . 1 453 52 52 ASP N N 120.817 . 1 454 53 53 GLY HA2 H 4.028 . 1 455 53 53 GLY HA3 H 4.028 . 1 456 53 53 GLY C C 174.772 . 1 457 53 53 GLY CA C 45.179 . 1 458 54 54 ARG H H 7.474 . 1 459 54 54 ARG HA H 4.707 . 1 460 54 54 ARG HB2 H 2.220 . 1 461 54 54 ARG HG2 H 1.601 . 1 462 54 54 ARG HG3 H 1.843 . 1 463 54 54 ARG HD2 H 2.911 . 1 464 54 54 ARG C C 175.469 . 1 465 54 54 ARG CA C 54.373 . 1 466 54 54 ARG CB C 32.574 . 1 467 54 54 ARG CG C 27.553 . 1 468 54 54 ARG CD C 42.958 . 1 469 54 54 ARG N N 119.401 . 1 470 55 55 THR H H 8.807 . 1 471 55 55 THR HA H 5.140 . 1 472 55 55 THR HB H 4.396 . 1 473 55 55 THR HG2 H 1.114 . 1 474 55 55 THR C C 176.546 . 1 475 55 55 THR CA C 59.855 . 1 476 55 55 THR CB C 72.217 . 1 477 55 55 THR CG2 C 22.382 . 1 478 55 55 THR N N 109.771 . 1 479 56 56 LEU H H 8.294 . 1 480 56 56 LEU HA H 4.053 . 1 481 56 56 LEU HB2 H 1.223 . 1 482 56 56 LEU HB3 H 2.016 . 1 483 56 56 LEU HD1 H 0.718 . 1 484 56 56 LEU HD2 H 1.627 . 1 485 56 56 LEU C C 180.070 . 1 486 56 56 LEU CA C 58.554 . 1 487 56 56 LEU CB C 40.880 . 1 488 56 56 LEU CD1 C 22.704 . 1 489 56 56 LEU CD2 C 26.572 . 1 490 56 56 LEU N N 119.742 . 1 491 57 57 SER H H 8.342 . 1 492 57 57 SER HA H 4.212 . 1 493 57 57 SER HB2 H 3.772 . 1 494 57 57 SER C C 176.827 . 1 495 57 57 SER CA C 60.888 . 1 496 57 57 SER CB C 62.848 . 1 497 57 57 SER N N 112.611 . 1 498 58 58 ASP H H 7.746 . 1 499 58 58 ASP HA H 4.246 . 1 500 58 58 ASP HB2 H 2.237 . 1 501 58 58 ASP HB3 H 2.969 . 1 502 58 58 ASP C C 177.414 . 1 503 58 58 ASP CA C 57.250 . 1 504 58 58 ASP CB C 40.533 . 1 505 58 58 ASP N N 122.190 . 1 506 59 59 TYR H H 7.478 . 1 507 59 59 TYR HA H 4.572 . 1 508 59 59 TYR HB2 H 2.476 . 1 509 59 59 TYR HB3 H 3.363 . 1 510 59 59 TYR HE1 H 6.837 . 1 511 59 59 TYR HE2 H 6.837 . 1 512 59 59 TYR C C 174.448 . 1 513 59 59 TYR CA C 58.529 . 1 514 59 59 TYR CB C 39.830 . 1 515 59 59 TYR N N 115.801 . 1 516 60 60 ASN H H 8.115 . 1 517 60 60 ASN HA H 4.302 . 1 518 60 60 ASN HB2 H 2.734 . 1 519 60 60 ASN HB3 H 3.263 . 1 520 60 60 ASN C C 174.073 . 1 521 60 60 ASN CA C 54.097 . 1 522 60 60 ASN CB C 37.389 . 1 523 60 60 ASN N N 116.040 . 1 524 61 61 ILE H H 7.126 . 1 525 61 61 ILE HA H 3.916 . 1 526 61 61 ILE HB H 1.838 . 1 527 61 61 ILE HG13 H 0.935 . 1 528 61 61 ILE HD1 H 0.760 . 1 529 61 61 ILE C C 176.773 . 1 530 61 61 ILE CA C 62.390 . 1 531 61 61 ILE CB C 37.645 . 1 532 61 61 ILE CG1 C 27.571 . 1 533 61 61 ILE CG2 C 17.915 . 1 534 61 61 ILE CD1 C 13.437 . 1 535 61 61 ILE N N 119.534 . 1 536 62 62 GLN H H 8.812 . 1 537 62 62 GLN HA H 4.330 . 1 538 62 62 GLN HB2 H 2.141 . 1 539 62 62 GLN HG2 H 2.385 . 1 540 62 62 GLN C C 175.167 . 1 541 62 62 GLN CA C 56.407 . 1 542 62 62 GLN CB C 28.541 . 1 543 62 62 GLN CG C 34.229 . 1 544 62 62 GLN N N 119.129 . 1 545 63 63 LYS H H 7.882 . 1 546 63 63 LYS HA H 3.967 . 1 547 63 63 LYS HB2 H 1.886 . 1 548 63 63 LYS HG2 H 1.366 . 1 549 63 63 LYS C C 176.222 . 1 550 63 63 LYS CA C 57.005 . 1 551 63 63 LYS CB C 30.656 . 1 552 63 63 LYS CG C 24.964 . 1 553 63 63 LYS CD C 29.365 . 1 554 63 63 LYS N N 117.682 . 1 555 64 64 GLU H H 8.234 . 1 556 64 64 GLU HA H 4.399 . 1 557 64 64 GLU HB2 H 1.970 . 1 558 64 64 GLU HG2 H 2.346 . 1 559 64 64 GLU C C 177.336 . 1 560 64 64 GLU CA C 56.722 . 1 561 64 64 GLU CB C 30.798 . 1 562 64 64 GLU CG C 37.247 . 1 563 64 64 GLU N N 119.904 . 1 564 65 65 SEP H H 9.250 . 1 565 65 65 SEP C C 174.555 . 1 566 65 65 SEP N N 117.415 . 1 567 65 65 SEP CA C 59.125 . 1 568 65 65 SEP CB C 65.780 . 1 569 65 65 SEP HA H 4.454 . 1 570 65 65 SEP HB2 H 4.141 . 1 571 66 66 THR H H 7.809 . 1 572 66 66 THR HA H 5.348 . 1 573 66 66 THR HB H 4.016 . 1 574 66 66 THR HG2 H 0.869 . 1 575 66 66 THR C C 173.888 . 1 576 66 66 THR CA C 62.707 . 1 577 66 66 THR CB C 71.420 . 1 578 66 66 THR CG2 C 21.871 . 1 579 66 66 THR N N 115.129 . 1 580 67 67 LEU H H 9.339 . 1 581 67 67 LEU HA H 4.693 . 1 582 67 67 LEU HB2 H 1.399 . 1 583 67 67 LEU HD1 H 0.567 . 1 584 67 67 LEU C C 174.735 . 1 585 67 67 LEU CA C 53.750 . 1 586 67 67 LEU CB C 44.830 . 1 587 67 67 LEU CD1 C 25.072 . 1 588 67 67 LEU N N 126.551 . 1 589 68 68 HIS H H 8.435 . 1 590 68 68 HIS HA H 5.358 . 1 591 68 68 HIS HB2 H 3.097 . 1 592 68 68 HIS HB3 H 3.130 . 1 593 68 68 HIS C C 174.780 . 1 594 68 68 HIS CA C 55.921 . 1 595 68 68 HIS CB C 31.842 . 1 596 68 68 HIS N N 122.518 . 1 597 69 69 LEU H H 9.186 . 1 598 69 69 LEU HA H 5.225 . 1 599 69 69 LEU HB2 H 1.571 . 1 600 69 69 LEU HD1 H 0.718 . 1 601 69 69 LEU C C 175.990 . 1 602 69 69 LEU CA C 53.486 . 1 603 69 69 LEU CB C 46.046 . 1 604 69 69 LEU CD1 C 25.748 . 1 605 69 69 LEU CD2 C 28.197 . 1 606 69 69 LEU N N 122.337 . 1 607 70 70 VAL H H 8.939 . 1 608 70 70 VAL HA H 4.597 . 1 609 70 70 VAL HB H 1.913 . 1 610 70 70 VAL HG1 H 0.933 . 1 611 70 70 VAL HG2 H 0.918 . 1 612 70 70 VAL C C 173.824 . 1 613 70 70 VAL CA C 61.762 . 1 614 70 70 VAL CB C 34.835 . 1 615 70 70 VAL CG1 C 21.597 . 1 616 70 70 VAL CG2 C 21.386 . 1 617 70 70 VAL N N 122.162 . 1 618 71 71 LEU H H 8.337 . 1 619 71 71 LEU HA H 5.089 . 1 620 71 71 LEU HB2 H 1.703 . 1 621 71 71 LEU HD1 H 0.780 . 1 622 71 71 LEU HD2 H 0.995 . 1 623 71 71 LEU C C 175.049 . 1 624 71 71 LEU CA C 53.626 . 1 625 71 71 LEU CB C 44.329 . 1 626 71 71 LEU CD1 C 24.174 . 1 627 71 71 LEU CD2 C 26.648 . 1 628 71 71 LEU N N 127.364 . 1 629 72 72 ARG H H 9.181 . 1 630 72 72 ARG HA H 4.615 . 1 631 72 72 ARG HB2 H 1.512 . 1 632 72 72 ARG HB3 H 1.914 . 1 633 72 72 ARG HD2 H 3.153 . 1 634 72 72 ARG HD3 H 3.157 . 1 635 72 72 ARG C C 174.031 . 1 636 72 72 ARG CA C 53.716 . 1 637 72 72 ARG CB C 33.356 . 1 638 72 72 ARG CG C 27.649 . 1 639 72 72 ARG CD C 43.111 . 1 640 72 72 ARG N N 126.549 . 1 641 73 73 LEU H H 8.473 . 1 642 73 73 LEU HA H 4.154 . 1 643 73 73 LEU HB2 H 1.621 . 1 644 73 73 LEU HD1 H 0.839 . 1 645 73 73 LEU HD2 H 0.920 . 1 646 73 73 LEU C C 178.722 . 1 647 73 73 LEU CA C 53.506 . 1 648 73 73 LEU CB C 43.226 . 1 649 73 73 LEU CD1 C 23.946 . 1 650 73 73 LEU CD2 C 25.096 . 1 651 73 73 LEU N N 120.582 . 1 652 74 74 ARG H H 8.582 . 1 653 74 74 ARG HA H 5.146 . 1 654 74 74 ARG CA C 57.627 . 1 655 74 74 ARG CB C 30.954 . 1 stop_ save_