data_27969 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide and MILV methyl chemical shift assignments of mouse Interleukin-2 ; _BMRB_accession_number 27969 _BMRB_flat_file_name bmr27969.str _Entry_type original _Submission_date 2019-07-09 _Accession_date 2019-07-09 _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 'De Paula' Viviane S . 2 Sgourakis Nikolaos . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 "13C chemical shifts" 330 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27970 'mIL-2/JES6-1 complex' 27971 mIL-2/IL-2Ralpha 27974 'R52A mutant' stop_ _Original_release_date 2019-07-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interleukin-2 druggability is modulated by global conformational transitions controlled by a helical capping switch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32184322 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Paula' Viviane S. . 2 Jude Kevin M. . 3 Nerli Santrupti . . 4 Glassman Caleb R. . 5 Garcia 'K Christopher' C. . 6 Sgourakis Nikolaos G. . 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 117 _Journal_issue 13 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7183 _Page_last 7192 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mIL-2 monomeric' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IL-2 $IL-2 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_IL-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IL-2 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function 'cytokine responsible for T-cell proliferation crucial to regulation of the immune response' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; APTSSSTSSSTAEAQQQQQQ QQQQQQHLEQLLMDLQELLS RMENYRNLKLPRMLTFKFYL PKQATELKDLQCLEDELGPL RHVLDLTQSKSFQLEDAENF ISNIRVTVVKLKGSDNTFEC QFDDESATVVDFLRRWIAFC QSIISTSPQAAAHHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 THR 4 SER 5 SER 6 SER 7 THR 8 SER 9 SER 10 SER 11 THR 12 ALA 13 GLU 14 ALA 15 GLN 16 GLN 17 GLN 18 GLN 19 GLN 20 GLN 21 GLN 22 GLN 23 GLN 24 GLN 25 GLN 26 GLN 27 HIS 28 LEU 29 GLU 30 GLN 31 LEU 32 LEU 33 MET 34 ASP 35 LEU 36 GLN 37 GLU 38 LEU 39 LEU 40 SER 41 ARG 42 MET 43 GLU 44 ASN 45 TYR 46 ARG 47 ASN 48 LEU 49 LYS 50 LEU 51 PRO 52 ARG 53 MET 54 LEU 55 THR 56 PHE 57 LYS 58 PHE 59 TYR 60 LEU 61 PRO 62 LYS 63 GLN 64 ALA 65 THR 66 GLU 67 LEU 68 LYS 69 ASP 70 LEU 71 GLN 72 CYS 73 LEU 74 GLU 75 ASP 76 GLU 77 LEU 78 GLY 79 PRO 80 LEU 81 ARG 82 HIS 83 VAL 84 LEU 85 ASP 86 LEU 87 THR 88 GLN 89 SER 90 LYS 91 SER 92 PHE 93 GLN 94 LEU 95 GLU 96 ASP 97 ALA 98 GLU 99 ASN 100 PHE 101 ILE 102 SER 103 ASN 104 ILE 105 ARG 106 VAL 107 THR 108 VAL 109 VAL 110 LYS 111 LEU 112 LYS 113 GLY 114 SER 115 ASP 116 ASN 117 THR 118 PHE 119 GLU 120 CYS 121 GLN 122 PHE 123 ASP 124 ASP 125 GLU 126 SER 127 ALA 128 THR 129 VAL 130 VAL 131 ASP 132 PHE 133 LEU 134 ARG 135 ARG 136 TRP 137 ILE 138 ALA 139 PHE 140 CYS 141 GLN 142 SER 143 ILE 144 ILE 145 SER 146 THR 147 SER 148 PRO 149 GLN 150 ALA 151 ALA 152 ALA 153 HIS 154 HIS 155 HIS 156 HIS 157 HIS 158 HIS 159 HIS 160 HIS 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 PDB 4yqx IL-2 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IL-2 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $IL-2 'recombinant technology' . Escherichia coli . pMAL 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 $IL-2 0.6 mM '[U-13C; U-15N; U-2H; MILV-methyl]' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IL-2 0.4 mM '[13C MILV methyl; U-15N]' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_methyl_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC methyl' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_(CCH)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic (CCH)' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HMCM(CG)CBCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCM(CG)CBCA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_(HCH)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic (HCH)' _Sample_label $sample_2 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' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 298 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $CCPN stop_ loop_ _Experiment_label '2D 1H-15N TROSY-HSQC' '2D 1H-13C HMQC methyl' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-13C NOESY aliphatic (CCH)' '3D 1H-15N NOESY' '3D HMCM(CG)CBCA' '3D 1H-13C NOESY aliphatic (HCH)' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IL-2 _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 2 2 PRO C C 174.591 0.3 1 2 2 2 PRO CA C 60.946 0.3 1 3 2 2 PRO CB C 30.598 0.3 1 4 3 3 THR H H 8.137 0.020 1 5 3 3 THR CA C 59.544 0.3 1 6 3 3 THR CB C 68.758 0.3 1 7 3 3 THR N N 114.406 0.3 1 8 10 10 SER C C 172.584 0.3 1 9 10 10 SER CA C 56.434 0.3 1 10 10 10 SER CB C 62.412 0.3 1 11 11 11 THR H H 8.059 0.020 1 12 11 11 THR C C 172.355 0.3 1 13 11 11 THR CA C 60.456 0.3 1 14 11 11 THR CB C 68.447 0.3 1 15 11 11 THR N N 116.416 0.3 1 16 12 12 ALA H H 8.204 0.020 1 17 12 12 ALA C C 176.465 0.3 1 18 12 12 ALA CA C 51.707 0.3 1 19 12 12 ALA CB C 17.280 0.3 1 20 12 12 ALA N N 125.850 0.3 1 21 13 13 GLU H H 8.248 0.020 1 22 13 13 GLU C C 175.061 0.3 1 23 13 13 GLU CA C 56.019 0.3 1 24 13 13 GLU CB C 28.261 0.3 1 25 13 13 GLU N N 119.853 0.3 1 26 14 14 ALA H H 8.024 0.020 1 27 14 14 ALA C C 176.837 0.3 1 28 14 14 ALA CA C 51.773 0.3 1 29 14 14 ALA CB C 17.125 0.3 1 30 14 14 ALA N N 123.873 0.3 1 31 15 15 GLN H H 8.090 0.020 1 32 15 15 GLN C C 175.021 0.3 1 33 15 15 GLN CA C 55.429 0.3 1 34 15 15 GLN CB C 27.327 0.3 1 35 15 15 GLN N N 118.898 0.3 1 36 16 16 GLN H H 8.081 0.020 1 37 16 16 GLN C C 175.145 0.3 1 38 16 16 GLN CA C 55.526 0.3 1 39 16 16 GLN CB C 27.249 0.3 1 40 16 16 GLN N N 120.718 0.3 1 41 17 17 GLN H H 8.120 0.020 1 42 17 17 GLN C C 175.078 0.3 1 43 17 17 GLN CA C 55.981 0.3 1 44 17 17 GLN CB C 27.093 0.3 1 45 17 17 GLN N N 120.358 0.3 1 46 18 18 GLN H H 8.156 0.020 1 47 18 18 GLN C C 175.120 0.3 1 48 18 18 GLN CA C 56.091 0.3 1 49 18 18 GLN CB C 27.093 0.3 1 50 18 18 GLN N N 120.459 0.3 1 51 19 19 GLN H H 8.107 0.020 1 52 19 19 GLN CA C 55.845 0.3 1 53 19 19 GLN CB C 27.093 0.3 1 54 19 19 GLN N N 120.480 0.3 1 55 25 25 GLN C C 175.172 0.3 1 56 25 25 GLN CA C 57.035 0.3 1 57 25 25 GLN CB C 27.750 0.3 1 58 26 26 GLN H H 7.733 0.020 1 59 26 26 GLN C C 176.704 0.3 1 60 26 26 GLN CA C 56.784 0.3 1 61 26 26 GLN CB C 26.680 0.3 1 62 26 26 GLN N N 118.617 0.3 1 63 27 27 HIS H H 7.940 0.020 1 64 27 27 HIS C C 174.838 0.3 1 65 27 27 HIS CA C 56.628 0.3 1 66 27 27 HIS CB C 28.807 0.3 1 67 27 27 HIS N N 119.325 0.3 1 68 28 28 LEU H H 8.323 0.020 1 69 28 28 LEU HD1 H 0.939 0.020 2 70 28 28 LEU HD2 H 0.949 0.020 2 71 28 28 LEU C C 175.718 0.3 1 72 28 28 LEU CA C 56.052 0.3 1 73 28 28 LEU CB C 40.878 0.3 1 74 28 28 LEU CD1 C 25.584 0.3 1 75 28 28 LEU CD2 C 24.627 0.3 1 76 28 28 LEU N N 121.200 0.3 1 77 29 29 GLU H H 8.235 0.020 1 78 29 29 GLU C C 176.440 0.3 1 79 29 29 GLU CA C 57.614 0.3 1 80 29 29 GLU CB C 27.935 0.3 1 81 29 29 GLU N N 118.494 0.3 1 82 30 30 GLN H H 7.821 0.020 1 83 30 30 GLN C C 174.521 0.3 1 84 30 30 GLN CA C 56.314 0.3 1 85 30 30 GLN CB C 27.093 0.3 1 86 30 30 GLN N N 120.661 0.3 1 87 31 31 LEU H H 8.244 0.020 1 88 31 31 LEU HD1 H 0.752 0.020 2 89 31 31 LEU HD2 H 0.941 0.020 2 90 31 31 LEU CA C 55.480 0.3 1 91 31 31 LEU CB C 39.943 0.3 1 92 31 31 LEU CD1 C 26.519 0.3 1 93 31 31 LEU CD2 C 22.659 0.3 1 94 31 31 LEU N N 121.459 0.3 1 95 32 32 LEU HD1 H 1.027 0.020 2 96 32 32 LEU HD2 H 0.939 0.020 2 97 32 32 LEU C C 175.577 0.3 1 98 32 32 LEU CA C 56.517 0.3 1 99 32 32 LEU CB C 40.480 0.3 1 100 32 32 LEU CD1 C 25.518 0.3 1 101 32 32 LEU CD2 C 26.484 0.3 1 102 33 33 MET H H 7.878 0.020 1 103 33 33 MET HE H 2.127 0.020 1 104 33 33 MET C C 176.661 0.3 1 105 33 33 MET CA C 56.961 0.3 1 106 33 33 MET CB C 31.124 0.3 1 107 33 33 MET CE C 17.024 0.3 1 108 33 33 MET N N 117.798 0.3 1 109 34 34 ASP H H 8.468 0.020 1 110 34 34 ASP C C 176.405 0.3 1 111 34 34 ASP CA C 55.985 0.3 1 112 34 34 ASP CB C 39.087 0.3 1 113 34 34 ASP N N 122.492 0.3 1 114 35 35 LEU H H 8.737 0.020 1 115 35 35 LEU HD1 H 0.781 0.020 2 116 35 35 LEU HD2 H 0.713 0.020 2 117 35 35 LEU C C 176.916 0.3 1 118 35 35 LEU CA C 56.157 0.3 1 119 35 35 LEU CB C 40.956 0.3 1 120 35 35 LEU CD1 C 26.840 0.3 1 121 35 35 LEU CD2 C 21.524 0.3 1 122 35 35 LEU N N 119.771 0.3 1 123 36 36 GLN H H 8.570 0.020 1 124 36 36 GLN C C 176.616 0.3 1 125 36 36 GLN CA C 57.278 0.3 1 126 36 36 GLN N N 118.334 0.3 1 127 37 37 GLU H H 8.312 0.020 1 128 37 37 GLU CA C 56.998 0.3 1 129 37 37 GLU CB C 27.538 0.3 1 130 37 37 GLU N N 122.807 0.3 1 131 38 38 LEU HD1 H 0.825 0.020 2 132 38 38 LEU HD2 H 0.870 0.020 2 133 38 38 LEU C C 172.197 0.3 1 134 38 38 LEU CA C 59.757 0.3 1 135 38 38 LEU CD1 C 23.099 0.3 1 136 38 38 LEU CD2 C 25.503 0.3 1 137 39 39 LEU H H 8.086 0.020 1 138 39 39 LEU HA H 4.611 0.020 1 139 39 39 LEU HD1 H 0.860 0.020 2 140 39 39 LEU HD2 H 0.753 0.020 2 141 39 39 LEU C C 175.683 0.3 1 142 39 39 LEU CA C 59.610 0.3 1 143 39 39 LEU CB C 39.804 0.3 1 144 39 39 LEU CD1 C 25.458 0.3 1 145 39 39 LEU CD2 C 22.060 0.3 1 146 39 39 LEU N N 115.904 0.3 1 147 41 41 ARG C C 174.767 0.3 1 148 41 41 ARG CA C 56.016 0.3 1 149 41 41 ARG CB C 28.898 0.3 1 150 42 42 MET H H 8.010 0.020 1 151 42 42 MET HA H 4.611 0.020 1 152 42 42 MET HE H 1.829 0.020 1 153 42 42 MET C C 175.120 0.3 1 154 42 42 MET CA C 57.185 0.3 1 155 42 42 MET CB C 27.624 0.3 1 156 42 42 MET CE C 18.334 0.3 1 157 42 42 MET N N 119.246 0.3 1 158 43 43 GLU H H 7.936 0.020 1 159 43 43 GLU CA C 57.097 0.3 1 160 43 43 GLU CB C 26.507 0.3 1 161 43 43 GLU N N 118.281 0.3 1 162 48 48 LEU HD1 H 0.881 0.020 2 163 48 48 LEU HD2 H 0.871 0.020 2 164 48 48 LEU CD1 C 25.027 0.3 1 165 48 48 LEU CD2 C 22.799 0.3 1 166 50 50 LEU HD1 H 0.883 0.020 2 167 50 50 LEU HD2 H 0.902 0.020 2 168 50 50 LEU CD1 C 25.648 0.3 1 169 50 50 LEU CD2 C 23.016 0.3 1 170 53 53 MET HE H 2.047 0.020 1 171 53 53 MET CE C 17.800 0.3 1 172 54 54 LEU H H 9.095 0.020 1 173 54 54 LEU HD1 H 0.818 0.020 2 174 54 54 LEU HD2 H 0.864 0.020 2 175 54 54 LEU C C 174.539 0.3 1 176 54 54 LEU CA C 47.810 0.3 1 177 54 54 LEU CB C 48.594 0.3 1 178 54 54 LEU CD1 C 24.902 0.3 1 179 54 54 LEU CD2 C 24.515 0.3 1 180 54 54 LEU N N 124.560 0.3 1 181 55 55 THR H H 8.415 0.020 1 182 55 55 THR CA C 58.669 0.3 1 183 55 55 THR CB C 71.328 0.3 1 184 55 55 THR N N 109.676 0.3 1 185 56 56 PHE C C 173.764 0.3 1 186 56 56 PHE CA C 52.987 0.3 1 187 56 56 PHE CB C 40.283 0.3 1 188 57 57 LYS H H 8.279 0.020 1 189 57 57 LYS C C 175.806 0.3 1 190 57 57 LYS CA C 55.261 0.3 1 191 57 57 LYS CB C 28.807 0.3 1 192 57 57 LYS N N 123.256 0.3 1 193 58 58 PHE H H 8.647 0.020 1 194 58 58 PHE C C 175.243 0.3 1 195 58 58 PHE CA C 56.503 0.3 1 196 58 58 PHE CB C 39.905 0.3 1 197 58 58 PHE N N 118.617 0.3 1 198 59 59 TYR H H 7.894 0.020 1 199 59 59 TYR C C 176.194 0.3 1 200 59 59 TYR CA C 54.915 0.3 1 201 59 59 TYR CB C 39.632 0.3 1 202 59 59 TYR N N 119.328 0.3 1 203 60 60 LEU HD1 H 0.973 0.020 2 204 60 60 LEU HD2 H 0.927 0.020 2 205 60 60 LEU CD1 C 25.215 0.3 1 206 60 60 LEU CD2 C 22.277 0.3 1 207 61 61 PRO C C 174.926 0.3 1 208 62 62 LYS H H 7.905 0.020 1 209 62 62 LYS C C 173.746 0.3 1 210 62 62 LYS CA C 53.988 0.3 1 211 62 62 LYS CB C 29.352 0.3 1 212 62 62 LYS N N 117.899 0.3 1 213 63 63 GLN H H 7.971 0.020 1 214 63 63 GLN C C 173.236 0.3 1 215 63 63 GLN CA C 53.843 0.3 1 216 63 63 GLN CB C 27.654 0.3 1 217 63 63 GLN N N 120.223 0.3 1 218 64 64 ALA H H 8.015 0.020 1 219 64 64 ALA CA C 50.629 0.3 1 220 64 64 ALA CB C 17.748 0.3 1 221 64 64 ALA N N 124.918 0.3 1 222 67 67 LEU H H 8.719 0.020 1 223 67 67 LEU HD1 H 1.041 0.020 2 224 67 67 LEU HD2 H 0.989 0.020 2 225 67 67 LEU CA C 56.787 0.3 1 226 67 67 LEU CD1 C 25.654 0.3 1 227 67 67 LEU CD2 C 23.836 0.3 1 228 67 67 LEU N N 121.459 0.3 1 229 70 70 LEU H H 8.173 0.020 1 230 70 70 LEU HD1 H 1.023 0.020 2 231 70 70 LEU HD2 H 0.655 0.020 2 232 70 70 LEU C C 176.106 0.3 1 233 70 70 LEU CA C 54.960 0.3 1 234 70 70 LEU CB C 40.147 0.3 1 235 70 70 LEU CD1 C 28.051 0.3 1 236 70 70 LEU CD2 C 24.482 0.3 1 237 70 70 LEU N N 119.662 0.3 1 238 71 71 GLN H H 7.839 0.020 1 239 71 71 GLN C C 173.553 0.3 1 240 71 71 GLN CA C 56.406 0.3 1 241 71 71 GLN CB C 28.884 0.3 1 242 71 71 GLN N N 121.706 0.3 1 243 72 72 CYS H H 7.951 0.020 1 244 72 72 CYS C C 174.063 0.3 1 245 72 72 CYS CA C 54.731 0.3 1 246 72 72 CYS CB C 40.488 0.3 1 247 72 72 CYS N N 113.300 0.3 1 248 73 73 LEU H H 6.646 0.020 1 249 73 73 LEU HD1 H 0.955 0.020 2 250 73 73 LEU HD2 H 0.907 0.020 2 251 73 73 LEU C C 175.155 0.3 1 252 73 73 LEU CA C 55.635 0.3 1 253 73 73 LEU CB C 38.386 0.3 1 254 73 73 LEU CD1 C 24.620 0.3 1 255 73 73 LEU CD2 C 24.544 0.3 1 256 73 73 LEU N N 123.847 0.3 1 257 74 74 GLU H H 7.465 0.020 1 258 74 74 GLU C C 176.916 0.3 1 259 74 74 GLU CA C 57.185 0.3 1 260 74 74 GLU CB C 28.573 0.3 1 261 74 74 GLU N N 120.369 0.3 1 262 75 75 ASP H H 8.428 0.020 1 263 75 75 ASP C C 175.112 0.3 1 264 75 75 ASP CA C 55.082 0.3 1 265 75 75 ASP CB C 40.099 0.3 1 266 75 75 ASP N N 117.382 0.3 1 267 76 76 GLU H H 7.486 0.020 1 268 76 76 GLU C C 173.412 0.3 1 269 76 76 GLU CA C 52.950 0.3 1 270 76 76 GLU CB C 30.724 0.3 1 271 76 76 GLU N N 117.678 0.3 1 272 77 77 LEU H H 7.614 0.020 1 273 77 77 LEU HD1 H 0.921 0.020 2 274 77 77 LEU HD2 H 0.800 0.020 2 275 77 77 LEU C C 176.387 0.3 1 276 77 77 LEU CA C 55.544 0.3 1 277 77 77 LEU CB C 39.087 0.3 1 278 77 77 LEU CD1 C 24.201 0.3 1 279 77 77 LEU CD2 C 27.232 0.3 1 280 77 77 LEU N N 119.347 0.3 1 281 78 78 GLY H H 8.655 0.020 1 282 78 78 GLY CA C 45.619 0.3 1 283 78 78 GLY N N 108.730 0.3 1 284 79 79 PRO C C 175.534 0.3 1 285 79 79 PRO CA C 62.806 0.3 1 286 79 79 PRO CB C 30.340 0.3 1 287 80 80 LEU H H 7.468 0.020 1 288 80 80 LEU HD1 H 0.765 0.020 2 289 80 80 LEU HD2 H 0.575 0.020 2 290 80 80 LEU C C 174.715 0.3 1 291 80 80 LEU CA C 55.844 0.3 1 292 80 80 LEU CB C 40.611 0.3 1 293 80 80 LEU CD1 C 25.507 0.3 1 294 80 80 LEU CD2 C 24.293 0.3 1 295 80 80 LEU N N 117.781 0.3 1 296 81 81 ARG H H 8.150 0.020 1 297 81 81 ARG C C 174.767 0.3 1 298 81 81 ARG CA C 56.590 0.3 1 299 81 81 ARG CB C 27.483 0.3 1 300 81 81 ARG N N 119.706 0.3 1 301 82 82 HIS H H 7.575 0.020 1 302 82 82 HIS C C 175.084 0.3 1 303 82 82 HIS CA C 56.717 0.3 1 304 82 82 HIS CB C 28.573 0.3 1 305 82 82 HIS N N 117.045 0.3 1 306 83 83 VAL H H 7.672 0.020 1 307 83 83 VAL HG1 H 0.974 0.020 2 308 83 83 VAL HG2 H 0.939 0.020 2 309 83 83 VAL C C 175.102 0.3 1 310 83 83 VAL CA C 63.540 0.3 1 311 83 83 VAL CB C 29.975 0.3 1 312 83 83 VAL CG1 C 22.395 0.3 1 313 83 83 VAL CG2 C 23.550 0.3 1 314 83 83 VAL N N 117.506 0.3 1 315 84 84 LEU H H 8.002 0.020 1 316 84 84 LEU HD1 H 1.022 0.020 2 317 84 84 LEU HD2 H 0.880 0.020 2 318 84 84 LEU CA C 55.420 0.3 1 319 84 84 LEU CB C 39.865 0.3 1 320 84 84 LEU CD1 C 24.122 0.3 1 321 84 84 LEU CD2 C 26.987 0.3 1 322 84 84 LEU N N 121.302 0.3 1 323 86 86 LEU HD1 H 0.852 0.020 2 324 86 86 LEU HD2 H 0.893 0.020 2 325 86 86 LEU CD1 C 25.115 0.3 1 326 86 86 LEU CD2 C 24.660 0.3 1 327 94 94 LEU HD1 H 0.882 0.020 2 328 94 94 LEU HD2 H 0.832 0.020 2 329 94 94 LEU CD1 C 24.809 0.3 1 330 94 94 LEU CD2 C 23.839 0.3 1 331 95 95 GLU C C 174.169 0.3 1 332 95 95 GLU CA C 52.010 0.3 1 333 95 95 GLU CB C 27.453 0.3 1 334 96 96 ASP H H 8.345 0.020 1 335 96 96 ASP C C 175.084 0.3 1 336 96 96 ASP CA C 53.863 0.3 1 337 96 96 ASP CB C 41.033 0.3 1 338 96 96 ASP N N 122.784 0.3 1 339 97 97 ALA H H 7.704 0.020 1 340 97 97 ALA C C 176.018 0.3 1 341 97 97 ALA CA C 53.290 0.3 1 342 97 97 ALA CB C 17.125 0.3 1 343 97 97 ALA N N 124.158 0.3 1 344 98 98 GLU H H 8.261 0.020 1 345 98 98 GLU HA H 4.611 0.020 1 346 98 98 GLU C C 176.335 0.3 1 347 98 98 GLU CA C 57.153 0.3 1 348 98 98 GLU CB C 27.872 0.3 1 349 98 98 GLU N N 117.714 0.3 1 350 99 99 ASN H H 7.997 0.020 1 351 99 99 ASN CA C 53.745 0.3 1 352 99 99 ASN CB C 36.925 0.3 1 353 99 99 ASN N N 118.505 0.3 1 354 100 100 PHE C C 175.947 0.3 1 355 100 100 PHE CA C 59.381 0.3 1 356 100 100 PHE CB C 33.791 0.3 1 357 101 101 ILE H H 7.909 0.020 1 358 101 101 ILE HA H 4.611 0.020 1 359 101 101 ILE HD1 H 0.744 0.020 1 360 101 101 ILE C C 175.120 0.3 1 361 101 101 ILE CA C 60.224 0.3 1 362 101 101 ILE CB C 38.386 0.3 1 363 101 101 ILE CD1 C 14.993 0.3 1 364 101 101 ILE N N 117.382 0.3 1 365 102 102 SER H H 8.358 0.020 1 366 102 102 SER C C 173.570 0.3 1 367 102 102 SER CA C 59.577 0.3 1 368 102 102 SER CB C 61.204 0.3 1 369 102 102 SER N N 116.068 0.3 1 370 103 103 ASN H H 7.927 0.020 1 371 103 103 ASN C C 176.088 0.3 1 372 103 103 ASN CA C 53.999 0.3 1 373 103 103 ASN CB C 36.750 0.3 1 374 103 103 ASN N N 119.561 0.3 1 375 104 104 ILE H H 7.794 0.020 1 376 104 104 ILE HD1 H 0.711 0.020 1 377 104 104 ILE C C 174.310 0.3 1 378 104 104 ILE CA C 63.142 0.3 1 379 104 104 ILE CB C 36.109 0.3 1 380 104 104 ILE CD1 C 13.641 0.3 1 381 104 104 ILE N N 122.592 0.3 1 382 105 105 ARG H H 8.376 0.020 1 383 105 105 ARG C C 175.120 0.3 1 384 105 105 ARG CA C 58.750 0.3 1 385 105 105 ARG CB C 28.573 0.3 1 386 105 105 ARG N N 120.381 0.3 1 387 106 106 VAL H H 8.076 0.020 1 388 106 106 VAL HG1 H 0.948 0.020 2 389 106 106 VAL HG2 H 1.101 0.020 2 390 106 106 VAL C C 175.789 0.3 1 391 106 106 VAL CA C 63.937 0.3 1 392 106 106 VAL CB C 30.442 0.3 1 393 106 106 VAL CG1 C 21.065 0.3 1 394 106 106 VAL CG2 C 22.444 0.3 1 395 106 106 VAL N N 116.237 0.3 1 396 107 107 THR H H 7.557 0.020 1 397 107 107 THR C C 173.077 0.3 1 398 107 107 THR CA C 65.012 0.3 1 399 107 107 THR CB C 66.889 0.3 1 400 107 107 THR N N 117.932 0.3 1 401 108 108 VAL H H 8.560 0.020 1 402 108 108 VAL HG1 H 0.863 0.020 2 403 108 108 VAL HG2 H 0.970 0.020 2 404 108 108 VAL C C 175.084 0.3 1 405 108 108 VAL CA C 65.484 0.3 1 406 108 108 VAL CB C 29.819 0.3 1 407 108 108 VAL CG1 C 22.689 0.3 1 408 108 108 VAL CG2 C 24.996 0.3 1 409 108 108 VAL N N 120.953 0.3 1 410 109 109 VAL H H 8.222 0.020 1 411 109 109 VAL HG1 H 0.893 0.020 2 412 109 109 VAL HG2 H 1.041 0.020 2 413 109 109 VAL C C 176.167 0.3 1 414 109 109 VAL CA C 64.684 0.3 1 415 109 109 VAL CB C 29.897 0.3 1 416 109 109 VAL CG1 C 21.305 0.3 1 417 109 109 VAL CG2 C 23.599 0.3 1 418 109 109 VAL N N 120.089 0.3 1 419 110 110 LYS H H 7.509 0.020 1 420 110 110 LYS C C 176.194 0.3 1 421 110 110 LYS CA C 56.713 0.3 1 422 110 110 LYS CB C 30.500 0.3 1 423 110 110 LYS N N 119.460 0.3 1 424 111 111 LEU H H 7.544 0.020 1 425 111 111 LEU HD1 H 0.767 0.020 2 426 111 111 LEU HD2 H 1.158 0.020 2 427 111 111 LEU C C 175.190 0.3 1 428 111 111 LEU CA C 54.403 0.3 1 429 111 111 LEU CB C 43.370 0.3 1 430 111 111 LEU CD1 C 26.544 0.3 1 431 111 111 LEU CD2 C 24.177 0.3 1 432 111 111 LEU N N 119.055 0.3 1 433 112 112 LYS H H 8.292 0.020 1 434 112 112 LYS C C 174.398 0.3 1 435 112 112 LYS CA C 55.473 0.3 1 436 112 112 LYS CB C 30.930 0.3 1 437 112 112 LYS N N 115.742 0.3 1 438 113 113 GLY H H 7.611 0.020 1 439 113 113 GLY C C 171.651 0.3 1 440 113 113 GLY CA C 42.753 0.3 1 441 113 113 GLY N N 108.508 0.3 1 442 114 114 SER H H 8.310 0.020 1 443 114 114 SER C C 171.689 0.3 1 444 114 114 SER CA C 56.273 0.3 1 445 114 114 SER CB C 62.695 0.3 1 446 114 114 SER N N 114.810 0.3 1 447 115 115 ASP H H 8.323 0.020 1 448 115 115 ASP C C 173.130 0.3 1 449 115 115 ASP CA C 51.976 0.3 1 450 115 115 ASP CB C 39.476 0.3 1 451 115 115 ASP N N 121.874 0.3 1 452 116 116 ASN H H 8.195 0.020 1 453 116 116 ASN C C 172.637 0.3 1 454 116 116 ASN CA C 51.180 0.3 1 455 116 116 ASN CB C 37.763 0.3 1 456 116 116 ASN N N 120.729 0.3 1 457 117 117 THR H H 8.149 0.020 1 458 117 117 THR C C 171.633 0.3 1 459 117 117 THR CA C 60.027 0.3 1 460 117 117 THR CB C 68.576 0.3 1 461 117 117 THR N N 113.402 0.3 1 462 118 118 PHE H H 7.843 0.020 1 463 118 118 PHE C C 171.440 0.3 1 464 118 118 PHE CA C 55.480 0.3 1 465 118 118 PHE CB C 38.697 0.3 1 466 118 118 PHE N N 124.266 0.3 1 467 119 119 GLU H H 7.808 0.020 1 468 119 119 GLU C C 171.845 0.3 1 469 119 119 GLU CA C 52.482 0.3 1 470 119 119 GLU CB C 29.430 0.3 1 471 119 119 GLU N N 125.524 0.3 1 472 120 120 CYS H H 8.750 0.020 1 473 120 120 CYS CA C 56.019 0.3 1 474 120 120 CYS CB C 45.473 0.3 1 475 120 120 CYS N N 124.817 0.3 1 476 121 121 GLN C C 172.443 0.3 1 477 121 121 GLN CA C 51.858 0.3 1 478 121 121 GLN CB C 27.483 0.3 1 479 122 122 PHE H H 8.644 0.020 1 480 122 122 PHE C C 173.975 0.3 1 481 122 122 PHE CA C 56.339 0.3 1 482 122 122 PHE CB C 39.242 0.3 1 483 122 122 PHE N N 124.817 0.3 1 484 123 123 ASP H H 9.022 0.020 1 485 123 123 ASP CA C 51.976 0.3 1 486 123 123 ASP CB C 41.111 0.3 1 487 123 123 ASP N N 122.368 0.3 1 488 126 126 SER C C 171.105 0.3 1 489 126 126 SER CA C 55.943 0.3 1 490 126 126 SER CB C 62.606 0.3 1 491 127 127 ALA H H 8.208 0.020 1 492 127 127 ALA CA C 48.423 0.3 1 493 127 127 ALA CB C 16.757 0.3 1 494 127 127 ALA N N 127.332 0.3 1 495 129 129 VAL HG1 H 0.946 0.020 2 496 129 129 VAL HG2 H 0.512 0.020 2 497 129 129 VAL CG1 C 19.470 0.3 1 498 129 129 VAL CG2 C 21.563 0.3 1 499 130 130 VAL H H 7.033 0.020 1 500 130 130 VAL HG1 H 0.890 0.020 2 501 130 130 VAL HG2 H 0.888 0.020 2 502 130 130 VAL CA C 62.512 0.3 1 503 130 130 VAL CB C 26.208 0.3 1 504 130 130 VAL CG1 C 21.365 0.3 1 505 130 130 VAL CG2 C 21.881 0.3 1 506 130 130 VAL N N 120.972 0.3 1 507 131 131 ASP H H 8.245 0.020 1 508 131 131 ASP CA C 56.577 0.3 1 509 131 131 ASP CB C 40.429 0.3 1 510 131 131 ASP N N 118.754 0.3 1 511 133 133 LEU HD1 H 0.142 0.020 2 512 133 133 LEU HD2 H 0.306 0.020 2 513 133 133 LEU CD1 C 23.077 0.3 1 514 133 133 LEU CD2 C 25.227 0.3 1 515 135 135 ARG C C 175.630 0.3 1 516 135 135 ARG CA C 55.834 0.3 1 517 135 135 ARG CB C 27.441 0.3 1 518 136 136 TRP H H 8.054 0.020 1 519 136 136 TRP C C 171.105 0.3 1 520 136 136 TRP CA C 56.015 0.3 1 521 136 136 TRP CB C 27.171 0.3 1 522 136 136 TRP N N 119.752 0.3 1 523 137 137 ILE H H 8.411 0.020 1 524 137 137 ILE HD1 H 0.766 0.020 1 525 137 137 ILE C C 174.503 0.3 1 526 137 137 ILE CA C 51.858 0.3 1 527 137 137 ILE CB C 45.490 0.3 1 528 137 137 ILE CD1 C 9.564 0.3 1 529 137 137 ILE N N 127.658 0.3 1 530 138 138 ALA H H 7.658 0.020 1 531 138 138 ALA C C 178.483 0.3 1 532 138 138 ALA CA C 52.836 0.3 1 533 138 138 ALA CB C 16.112 0.3 1 534 138 138 ALA N N 121.922 0.3 1 535 139 139 PHE H H 7.975 0.020 1 536 139 139 PHE CA C 58.459 0.3 1 537 139 139 PHE N N 119.752 0.3 1 538 143 143 ILE HD1 H 0.334 0.020 1 539 143 143 ILE CD1 C 11.363 0.3 1 540 144 144 ILE HD1 H 0.764 0.020 1 541 144 144 ILE C C 174.448 0.3 1 542 144 144 ILE CA C 66.621 0.3 1 543 144 144 ILE CD1 C 14.110 0.3 1 544 145 145 SER H H 7.570 0.020 1 545 145 145 SER C C 172.197 0.3 1 546 145 145 SER N N 113.678 0.3 1 547 146 146 THR H H 7.590 0.020 1 548 146 146 THR C C 171.827 0.3 1 549 146 146 THR CA C 59.918 0.3 1 550 146 146 THR CB C 68.571 0.3 1 551 146 146 THR N N 113.693 0.3 1 552 147 147 SER H H 7.821 0.020 1 553 147 147 SER CA C 54.905 0.3 1 554 147 147 SER CB C 61.961 0.3 1 555 147 147 SER N N 119.718 0.3 1 556 148 148 PRO C C 174.697 0.3 1 557 148 148 PRO CA C 61.656 0.3 1 558 148 148 PRO CB C 30.442 0.3 1 559 149 149 GLN H H 8.217 0.020 1 560 149 149 GLN CA C 53.897 0.3 1 561 149 149 GLN CB C 27.716 0.3 1 562 149 149 GLN N N 119.448 0.3 1 stop_ save_