data_28104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and ILV methyl assignments of human Interleukin-2 ; _BMRB_accession_number 28104 _BMRB_flat_file_name bmr28104.str _Entry_type original _Submission_date 2020-03-23 _Accession_date 2020-03-23 _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 G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 185 "13C chemical shifts" 318 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-02 original BMRB . stop_ _Original_release_date 2020-03-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and stereospecific methyl assignments of human Interleukin-2 ; _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 'De Paula' Viviane S . 2 Sgourakis Nikolaos G. . stop_ _Journal_abbreviation 'Not known' _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 'Human Interleukin-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Interleukin-2' $Human_Interleukin-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_Human_Interleukin-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_Interleukin-2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; APTSSSTKKTQLQLEHLLLD LQMILNGINNYKNPKLTRML TFKFYMPKKATELKHLQCLE EELKPLEEVLNLAQSKNFHL RPRDLISNINVIVLELKGSE TTFMCEYADETATIVEFLNR WITFSQSIISTLT ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 THR 4 SER 5 SER 6 SER 7 THR 8 LYS 9 LYS 10 THR 11 GLN 12 LEU 13 GLN 14 LEU 15 GLU 16 HIS 17 LEU 18 LEU 19 LEU 20 ASP 21 LEU 22 GLN 23 MET 24 ILE 25 LEU 26 ASN 27 GLY 28 ILE 29 ASN 30 ASN 31 TYR 32 LYS 33 ASN 34 PRO 35 LYS 36 LEU 37 THR 38 ARG 39 MET 40 LEU 41 THR 42 PHE 43 LYS 44 PHE 45 TYR 46 MET 47 PRO 48 LYS 49 LYS 50 ALA 51 THR 52 GLU 53 LEU 54 LYS 55 HIS 56 LEU 57 GLN 58 CYS 59 LEU 60 GLU 61 GLU 62 GLU 63 LEU 64 LYS 65 PRO 66 LEU 67 GLU 68 GLU 69 VAL 70 LEU 71 ASN 72 LEU 73 ALA 74 GLN 75 SER 76 LYS 77 ASN 78 PHE 79 HIS 80 LEU 81 ARG 82 PRO 83 ARG 84 ASP 85 LEU 86 ILE 87 SER 88 ASN 89 ILE 90 ASN 91 VAL 92 ILE 93 VAL 94 LEU 95 GLU 96 LEU 97 LYS 98 GLY 99 SER 100 GLU 101 THR 102 THR 103 PHE 104 MET 105 CYS 106 GLU 107 TYR 108 ALA 109 ASP 110 GLU 111 THR 112 ALA 113 THR 114 ILE 115 VAL 116 GLU 117 PHE 118 LEU 119 ASN 120 ARG 121 TRP 122 ILE 123 THR 124 PHE 125 SER 126 GLN 127 SER 128 ILE 129 ILE 130 SER 131 THR 132 LEU 133 THR 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 $Human_Interleukin-2 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 $Human_Interleukin-2 'recombinant technology' . Escherichia coli . pET15b 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 $Human_Interleukin-2 0.4 mM '[U-13C; U-15N; U-2H; ILVmethyl]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 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 $Human_Interleukin-2 0.9 mM '[U-100% 13C; U-100% 15N; ILVmethyl]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Interleukin-2 0.4 mM '[U-13C; U-15N; U-2H; IL(CD2)V(CG2)methyl]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_1H-13C_SOFAST_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C SOFAST HMQC' _Sample_label $sample_1 save_ save_1H-15N_SOFAST_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N SOFAST HMQC' _Sample_label $sample_2 save_ save_3D_Hn-CmHm_SOFAST_NOESY_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hn-CmHm SOFAST NOESY HMQC' _Sample_label $sample_2 save_ save_3D_Cm-CmHm_SOFAST_HMQC_NOESY_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-CmHm SOFAST HMQC NOESY HMQC' _Sample_label $sample_1 save_ save_3D_N-CmHm_SOFAST_NOESY_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D N-CmHm SOFAST NOESY HMQC' _Sample_label $sample_2 save_ save_1H-13C_SOFAST_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C SOFAST HMQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM sodium phosphate, 50mM sodium chloride, pH 6.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.0 . 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 internal direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 na indirect . . . 1 DSS N 15 'methyl protons' ppm 0 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 HNCA' '3D HN(COCA)CB' '2D 1H-15N TROSY' '1H-13C SOFAST HMQC' '1H-15N SOFAST HMQC' '3D Hn-CmHm SOFAST NOESY HMQC' '3D Cm-CmHm SOFAST HMQC NOESY HMQC' '3D N-CmHm SOFAST NOESY HMQC' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Human Interleukin-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 1 1 ALA CA C 50.520 0.000 1 2 1 1 ALA CB C 17.320 0.000 1 3 2 2 PRO CA C 62.470 0.000 1 4 2 2 PRO CB C 31.930 0.000 1 5 3 3 THR H H 8.218 0.000 1 6 3 3 THR CA C 61.147 0.000 1 7 3 3 THR CB C 69.250 0.000 1 8 3 3 THR N N 115.695 0.000 1 9 4 4 SER H H 8.368 0.000 1 10 4 4 SER CA C 57.813 0.000 1 11 4 4 SER CB C 63.400 0.000 1 12 4 4 SER N N 119.498 0.000 1 13 5 5 SER H H 8.418 0.000 1 14 5 5 SER CA C 58.620 0.000 1 15 5 5 SER CB C 63.140 0.000 1 16 5 5 SER N N 119.611 0.000 1 17 6 6 SER H H 8.185 0.000 1 18 6 6 SER CA C 58.890 0.000 1 19 6 6 SER CB C 68.653 0.000 1 20 6 6 SER N N 119.152 0.000 1 21 7 7 THR H H 8.191 0.000 1 22 7 7 THR CA C 63.810 0.000 1 23 7 7 THR CB C 68.580 0.000 1 24 7 7 THR N N 119.145 0.000 1 25 8 8 LYS H H 8.029 0.000 1 26 8 8 LYS CA C 57.559 0.000 1 27 8 8 LYS CB C 31.400 0.000 1 28 8 8 LYS N N 123.732 0.000 1 29 9 9 LYS H H 7.948 0.000 1 30 9 9 LYS CA C 58.771 0.000 1 31 9 9 LYS CB C 31.400 0.000 1 32 9 9 LYS N N 121.516 0.000 1 33 10 10 THR H H 7.858 0.000 1 34 10 10 THR CA C 65.854 0.000 1 35 10 10 THR CB C 67.920 0.000 1 36 10 10 THR N N 117.957 0.000 1 37 11 11 GLN H H 8.290 0.000 1 38 11 11 GLN CA C 59.603 0.000 1 39 11 11 GLN CB C 27.395 0.000 1 40 11 11 GLN N N 121.833 0.000 1 41 12 12 LEU H H 7.937 0.000 1 42 12 12 LEU HD1 H 0.894 0.000 1 43 12 12 LEU HD2 H 0.885 0.000 1 44 12 12 LEU CA C 57.359 0.000 1 45 12 12 LEU CB C 41.220 0.000 1 46 12 12 LEU CD1 C 24.905 0.000 1 47 12 12 LEU CD2 C 23.988 0.000 1 48 12 12 LEU N N 120.182 0.000 1 49 13 13 GLN H H 8.054 0.000 1 50 13 13 GLN CA C 58.336 0.000 1 51 13 13 GLN CB C 28.430 0.000 1 52 13 13 GLN N N 119.762 0.000 1 53 14 14 LEU H H 8.277 0.000 1 54 14 14 LEU HD1 H 0.867 0.000 1 55 14 14 LEU HD2 H 0.921 0.000 1 56 14 14 LEU CA C 57.353 0.000 1 57 14 14 LEU CB C 41.731 0.000 1 58 14 14 LEU CD1 C 27.177 0.000 1 59 14 14 LEU CD2 C 23.736 0.000 1 60 14 14 LEU N N 121.601 0.000 1 61 15 15 GLU H H 8.564 0.000 1 62 15 15 GLU CA C 59.137 0.000 1 63 15 15 GLU CB C 28.470 0.000 1 64 15 15 GLU N N 120.728 0.000 1 65 16 16 HIS H H 8.073 0.000 1 66 16 16 HIS CA C 57.560 0.000 1 67 16 16 HIS CB C 28.809 0.000 1 68 16 16 HIS N N 120.862 0.000 1 69 17 17 LEU H H 8.465 0.000 1 70 17 17 LEU HD1 H 0.876 0.000 1 71 17 17 LEU HD2 H 0.883 0.000 1 72 17 17 LEU CA C 57.960 0.000 1 73 17 17 LEU CB C 41.259 0.000 1 74 17 17 LEU CD1 C 24.822 0.000 1 75 17 17 LEU CD2 C 26.130 0.000 1 76 17 17 LEU N N 123.922 0.000 1 77 18 18 LEU H H 8.575 0.000 1 78 18 18 LEU HD1 H 1.032 0.000 1 79 18 18 LEU HD2 H 0.957 0.000 1 80 18 18 LEU CA C 58.153 0.000 1 81 18 18 LEU CB C 41.967 0.000 1 82 18 18 LEU CD1 C 26.009 0.000 1 83 18 18 LEU CD2 C 26.544 0.000 1 84 18 18 LEU N N 120.904 0.000 1 85 19 19 LEU H H 7.877 0.000 1 86 19 19 LEU HD1 H 0.928 0.000 1 87 19 19 LEU HD2 H 0.904 0.000 1 88 19 19 LEU CD1 C 24.512 0.000 1 89 19 19 LEU CD2 C 24.349 0.000 1 90 19 19 LEU N N 120.264 0.000 1 91 20 20 ASP H H 8.315 0.000 1 92 20 20 ASP CA C 58.245 0.000 1 93 20 20 ASP N N 120.272 0.000 1 94 21 21 LEU H H 8.472 0.000 1 95 21 21 LEU HD1 H 0.781 0.000 1 96 21 21 LEU HD2 H 0.703 0.000 1 97 21 21 LEU CA C 57.790 0.000 1 98 21 21 LEU CB C 41.750 0.000 1 99 21 21 LEU CD1 C 26.720 0.000 1 100 21 21 LEU CD2 C 21.761 0.000 1 101 21 21 LEU N N 120.004 0.000 1 102 22 22 GLN H H 8.738 0.000 1 103 22 22 GLN CA C 58.585 0.000 1 104 22 22 GLN CB C 28.470 0.000 1 105 22 22 GLN N N 119.506 0.000 1 106 23 23 MET H H 8.552 0.000 1 107 23 23 MET CA C 58.702 0.000 1 108 23 23 MET CB C 32.252 0.000 1 109 23 23 MET N N 121.236 0.000 1 110 24 24 ILE H H 7.828 0.000 1 111 24 24 ILE HD1 H 0.750 0.000 1 112 24 24 ILE CA C 65.152 0.000 1 113 24 24 ILE CB C 37.015 0.000 1 114 24 24 ILE CD1 C 13.801 0.000 1 115 24 24 ILE N N 121.298 0.000 1 116 25 25 LEU H H 8.171 0.000 1 117 25 25 LEU HD1 H 0.987 0.000 1 118 25 25 LEU HD2 H 0.915 0.000 1 119 25 25 LEU CA C 57.628 0.000 1 120 25 25 LEU CB C 41.220 0.000 1 121 25 25 LEU CD1 C 23.905 0.000 1 122 25 25 LEU CD2 C 26.525 0.000 1 123 25 25 LEU N N 121.530 0.000 1 124 26 26 ASN H H 8.795 0.000 1 125 26 26 ASN CA C 55.043 0.000 1 126 26 26 ASN CB C 38.040 0.000 1 127 26 26 ASN N N 117.495 0.000 1 128 27 27 GLY H H 7.717 0.000 1 129 27 27 GLY CA C 45.815 0.000 1 130 27 27 GLY N N 107.582 0.000 1 131 28 28 ILE H H 7.726 0.000 1 132 28 28 ILE HD1 H 0.690 0.000 1 133 28 28 ILE CA C 61.738 0.000 1 134 28 28 ILE CB C 38.170 0.000 1 135 28 28 ILE CD1 C 14.282 0.000 1 136 28 28 ILE N N 117.355 0.000 1 137 29 29 ASN H H 8.213 0.000 1 138 29 29 ASN CA C 52.907 0.000 1 139 29 29 ASN CB C 38.170 0.000 1 140 29 29 ASN N N 119.854 0.000 1 141 30 30 ASN H H 7.709 0.000 1 142 30 30 ASN CA C 52.771 0.000 1 143 30 30 ASN CB C 39.360 0.000 1 144 30 30 ASN N N 118.138 0.000 1 145 31 31 TYR H H 7.867 0.000 1 146 31 31 TYR CA C 57.430 0.000 1 147 31 31 TYR CB C 38.040 0.000 1 148 31 31 TYR N N 122.049 0.000 1 149 32 32 LYS H H 8.197 0.000 1 150 32 32 LYS CA C 55.546 0.000 1 151 32 32 LYS CB C 31.130 0.000 1 152 32 32 LYS N N 122.476 0.000 1 153 33 33 ASN H H 7.820 0.000 1 154 33 33 ASN CA C 50.377 0.000 1 155 33 33 ASN CB C 39.360 0.000 1 156 33 33 ASN N N 121.011 0.000 1 157 34 34 PRO CA C 63.930 0.000 1 158 34 34 PRO CB C 31.930 0.000 1 159 35 35 LYS H H 8.025 0.000 1 160 35 35 LYS CA C 55.451 0.000 1 161 35 35 LYS CB C 31.345 0.000 1 162 35 35 LYS N N 117.963 0.000 1 163 36 36 LEU H H 7.627 0.000 1 164 36 36 LEU HD1 H 1.014 0.000 1 165 36 36 LEU HD2 H 1.037 0.000 1 166 36 36 LEU CA C 57.722 0.000 1 167 36 36 LEU CB C 40.983 0.000 1 168 36 36 LEU CD1 C 23.003 0.000 1 169 36 36 LEU CD2 C 25.319 0.000 1 170 36 36 LEU N N 123.514 0.000 1 171 37 37 THR H H 8.153 0.000 1 172 37 37 THR CA C 65.747 0.000 1 173 37 37 THR CB C 68.050 0.000 1 174 37 37 THR N N 113.465 0.000 1 175 38 38 ARG H H 7.668 0.000 1 176 38 38 ARG CA C 57.696 0.000 1 177 38 38 ARG CB C 29.270 0.000 1 178 38 38 ARG N N 122.007 0.000 1 179 39 39 MET H H 8.434 0.000 1 180 39 39 MET CA C 59.040 0.000 1 181 39 39 MET CB C 33.120 0.000 1 182 39 39 MET N N 121.187 0.000 1 183 40 40 LEU H H 8.055 0.000 1 184 40 40 LEU HD1 H 0.977 0.000 1 185 40 40 LEU HD2 H 0.992 0.000 1 186 40 40 LEU CA C 56.110 0.000 1 187 40 40 LEU CB C 40.960 0.000 1 188 40 40 LEU CD1 C 25.542 0.000 1 189 40 40 LEU CD2 C 22.109 0.000 1 190 40 40 LEU N N 118.641 0.000 1 191 41 41 THR H H 7.603 0.000 1 192 41 41 THR CA C 62.610 0.000 1 193 41 41 THR CB C 69.640 0.000 1 194 41 41 THR N N 110.133 0.000 1 195 42 42 PHE H H 6.993 0.000 1 196 42 42 PHE CA C 58.490 0.000 1 197 42 42 PHE CB C 39.360 0.000 1 198 42 42 PHE N N 122.823 0.000 1 199 43 43 LYS H H 8.287 0.000 1 200 43 43 LYS CA C 54.814 0.000 1 201 43 43 LYS CB C 32.990 0.000 1 202 43 43 LYS N N 125.272 0.000 1 203 44 44 PHE H H 9.170 0.000 1 204 44 44 PHE CA C 57.160 0.000 1 205 44 44 PHE CB C 40.960 0.000 1 206 44 44 PHE N N 122.574 0.000 1 207 45 45 TYR H H 7.564 0.000 1 208 45 45 TYR CA C 57.284 0.000 1 209 45 45 TYR CB C 39.230 0.000 1 210 45 45 TYR N N 120.977 0.000 1 211 46 46 MET H H 9.724 0.000 1 212 46 46 MET CA C 50.903 0.000 1 213 46 46 MET CB C 33.390 0.000 1 214 46 46 MET N N 122.641 0.000 1 215 47 47 PRO CA C 61.310 0.000 1 216 47 47 PRO CB C 31.530 0.000 1 217 48 48 LYS H H 8.763 0.000 1 218 48 48 LYS CA C 58.890 0.000 1 219 48 48 LYS CB C 32.190 0.000 1 220 48 48 LYS N N 125.494 0.000 1 221 49 49 LYS H H 7.698 0.000 1 222 49 49 LYS CA C 54.492 0.000 1 223 49 49 LYS CB C 34.320 0.000 1 224 49 49 LYS N N 116.964 0.000 1 225 50 50 ALA H H 8.336 0.000 1 226 50 50 ALA CA C 50.720 0.000 1 227 50 50 ALA CB C 17.320 0.000 1 228 50 50 ALA N N 127.473 0.000 1 229 51 51 THR H H 10.081 0.000 1 230 51 51 THR CA C 61.424 0.000 1 231 51 51 THR CB C 70.970 0.000 1 232 51 51 THR N N 117.355 0.000 1 233 52 52 GLU H H 9.081 0.000 1 234 52 52 GLU CA C 54.110 0.000 1 235 52 52 GLU CB C 33.390 0.000 1 236 52 52 GLU N N 124.975 0.000 1 237 53 53 LEU H H 8.855 0.000 1 238 53 53 LEU HD1 H 1.042 0.000 1 239 53 53 LEU HD2 H 0.990 0.000 1 240 53 53 LEU CA C 58.495 0.000 1 241 53 53 LEU CB C 39.666 0.000 1 242 53 53 LEU CD1 C 25.759 0.000 1 243 53 53 LEU CD2 C 24.216 0.000 1 244 53 53 LEU N N 122.941 0.000 1 245 54 54 LYS H H 8.408 0.000 1 246 54 54 LYS CA C 57.690 0.000 1 247 54 54 LYS CB C 30.470 0.000 1 248 54 54 LYS N N 116.450 0.000 1 249 55 55 HIS H H 7.865 0.000 1 250 55 55 HIS CA C 57.793 0.000 1 251 55 55 HIS CB C 30.330 0.000 1 252 55 55 HIS N N 120.603 0.000 1 253 56 56 LEU H H 8.436 0.000 1 254 56 56 LEU HD1 H 1.053 0.000 1 255 56 56 LEU HD2 H 0.740 0.000 1 256 56 56 LEU CA C 56.711 0.000 1 257 56 56 LEU CB C 41.220 0.000 1 258 56 56 LEU CD1 C 27.907 0.000 1 259 56 56 LEU CD2 C 24.855 0.000 1 260 56 56 LEU N N 121.243 0.000 1 261 57 57 GLN H H 7.871 0.000 1 262 57 57 GLN CA C 58.358 0.000 1 263 57 57 GLN CB C 28.870 0.000 1 264 57 57 GLN N N 122.941 0.000 1 265 58 58 CYS H H 8.023 0.000 1 266 58 58 CYS CA C 55.605 0.000 1 267 58 58 CYS N N 114.608 0.000 1 268 59 59 LEU H H 6.759 0.000 1 269 59 59 LEU HD1 H 0.099 0.000 1 270 59 59 LEU HD2 H 0.256 0.000 1 271 59 59 LEU CA C 56.507 0.000 1 272 59 59 LEU CB C 38.773 0.000 1 273 59 59 LEU CD1 C 22.483 0.000 1 274 59 59 LEU CD2 C 25.387 0.000 1 275 59 59 LEU N N 124.258 0.000 1 276 60 60 GLU H H 7.649 0.000 1 277 60 60 GLU CA C 58.620 0.000 1 278 60 60 GLU CB C 29.270 0.000 1 279 60 60 GLU N N 119.909 0.000 1 280 61 61 GLU H H 7.784 0.000 1 281 61 61 GLU CA C 58.399 0.000 1 282 61 61 GLU CB C 29.270 0.000 1 283 61 61 GLU N N 115.941 0.000 1 284 62 62 GLU H H 7.419 0.000 1 285 62 62 GLU CA C 54.446 0.000 1 286 62 62 GLU CB C 31.581 0.000 1 287 62 62 GLU N N 117.373 0.000 1 288 63 63 LEU H H 7.537 0.000 1 289 63 63 LEU HD1 H 0.871 0.000 1 290 63 63 LEU HD2 H 0.704 0.000 1 291 63 63 LEU CA C 57.513 0.000 1 292 63 63 LEU CB C 39.808 0.000 1 293 63 63 LEU CD1 C 25.488 0.000 1 294 63 63 LEU CD2 C 22.134 0.000 1 295 63 63 LEU N N 120.943 0.000 1 296 64 64 LYS H H 8.494 0.000 1 297 64 64 LYS CA C 58.177 0.000 1 298 64 64 LYS N N 120.360 0.000 1 299 65 65 PRO CA C 64.901 0.000 1 300 65 65 PRO CB C 29.670 0.000 1 301 66 66 LEU H H 7.581 0.000 1 302 66 66 LEU HD2 H 0.854 0.018 1 303 66 66 LEU CA C 57.925 0.000 1 304 66 66 LEU CB C 41.171 0.000 1 305 66 66 LEU CD1 C 23.982 0.000 1 306 66 66 LEU CD2 C 25.595 0.000 1 307 66 66 LEU N N 119.399 0.000 1 308 67 67 GLU H H 8.310 0.000 1 309 67 67 GLU CA C 59.653 0.000 1 310 67 67 GLU CB C 29.270 0.000 1 311 67 67 GLU N N 121.633 0.000 1 312 68 68 GLU H H 7.737 0.000 1 313 68 68 GLU CA C 58.620 0.000 1 314 68 68 GLU CB C 28.470 0.000 1 315 68 68 GLU N N 118.098 0.000 1 316 69 69 VAL H H 7.800 0.000 1 317 69 69 VAL HG1 H 0.952 0.000 1 318 69 69 VAL HG2 H 0.627 0.000 1 319 69 69 VAL CA C 65.544 0.000 1 320 69 69 VAL CB C 30.922 0.000 1 321 69 69 VAL CG1 C 22.973 0.000 1 322 69 69 VAL CG2 C 23.543 0.000 1 323 69 69 VAL N N 120.459 0.000 1 324 70 70 LEU H H 8.166 0.000 1 325 70 70 LEU HD1 H 0.734 0.000 1 326 70 70 LEU HD2 H 0.723 0.000 1 327 70 70 LEU CA C 56.814 0.000 1 328 70 70 LEU CB C 40.419 0.000 1 329 70 70 LEU CD1 C 25.849 0.000 1 330 70 70 LEU CD2 C 23.182 0.000 1 331 70 70 LEU N N 120.052 0.000 1 332 71 71 ASN H H 7.967 0.000 1 333 71 71 ASN CA C 54.633 0.000 1 334 71 71 ASN CB C 37.900 0.000 1 335 71 71 ASN N N 118.460 0.000 1 336 72 72 LEU H H 7.628 0.000 1 337 72 72 LEU HD1 H 0.974 0.000 1 338 72 72 LEU HD2 H 0.940 0.000 1 339 72 72 LEU CA C 55.592 0.000 1 340 72 72 LEU CB C 41.750 0.000 1 341 72 72 LEU CD1 C 26.142 0.000 1 342 72 72 LEU CD2 C 23.376 0.000 1 343 72 72 LEU N N 120.474 0.000 1 344 73 73 ALA H H 7.456 0.000 1 345 73 73 ALA CA C 51.226 0.000 1 346 73 73 ALA CB C 18.650 0.000 1 347 73 73 ALA N N 121.534 0.000 1 348 74 74 GLN H H 7.783 0.000 1 349 74 74 GLN CA C 55.882 0.000 1 350 74 74 GLN CB C 28.610 0.000 1 351 74 74 GLN N N 119.458 0.000 1 352 75 75 SER H H 8.510 0.000 1 353 75 75 SER N N 119.940 0.000 1 354 76 76 LYS CA C 57.218 0.000 1 355 76 76 LYS CB C 31.400 0.000 1 356 77 77 ASN H H 7.889 0.000 1 357 77 77 ASN CA C 53.015 0.000 1 358 77 77 ASN CB C 38.170 0.000 1 359 77 77 ASN N N 117.110 0.000 1 360 78 78 PHE H H 7.557 0.000 1 361 78 78 PHE CA C 56.255 0.000 1 362 78 78 PHE CB C 40.160 0.000 1 363 78 78 PHE N N 120.456 0.000 1 364 79 79 HIS H H 8.330 0.000 1 365 79 79 HIS CA C 56.507 0.000 1 366 79 79 HIS CB C 29.511 0.000 1 367 79 79 HIS N N 120.327 0.000 1 368 80 80 LEU H H 7.017 0.000 1 369 80 80 LEU HD1 H 0.816 0.000 1 370 80 80 LEU CA C 53.030 0.000 1 371 80 80 LEU CB C 43.350 0.000 1 372 80 80 LEU CD1 C 25.540 0.000 1 373 80 80 LEU CD2 C 23.890 0.000 1 374 80 80 LEU N N 120.258 0.000 1 375 81 81 ARG H H 8.513 0.000 1 376 81 81 ARG CA C 53.556 0.000 1 377 81 81 ARG CB C 29.270 0.000 1 378 81 81 ARG N N 121.876 0.000 1 379 82 82 PRO CA C 65.577 0.000 1 380 82 82 PRO CB C 31.930 0.000 1 381 83 83 ARG H H 8.418 0.000 1 382 83 83 ARG CA C 58.620 0.000 1 383 83 83 ARG CB C 30.070 0.000 1 384 83 83 ARG N N 116.566 0.000 1 385 84 84 ASP H H 7.176 0.000 1 386 84 84 ASP CA C 56.210 0.000 1 387 84 84 ASP CB C 39.630 0.000 1 388 84 84 ASP N N 120.076 0.000 1 389 85 85 LEU H H 7.688 0.000 1 390 85 85 LEU HD1 H 0.843 0.000 1 391 85 85 LEU HD2 H 0.912 0.000 1 392 85 85 LEU CA C 57.313 0.000 1 393 85 85 LEU CB C 41.750 0.000 1 394 85 85 LEU CD1 C 25.227 0.000 1 395 85 85 LEU CD2 C 24.822 0.000 1 396 85 85 LEU N N 122.877 0.000 1 397 86 86 ILE H H 8.350 0.000 1 398 86 86 ILE HD1 H 0.680 0.000 1 399 86 86 ILE CA C 62.106 0.000 1 400 86 86 ILE CB C 34.980 0.000 1 401 86 86 ILE CD1 C 10.179 0.000 1 402 86 86 ILE N N 119.099 0.000 1 403 87 87 SER H H 7.931 0.000 1 404 87 87 SER CA C 61.034 0.000 1 405 87 87 SER CB C 62.470 0.000 1 406 87 87 SER N N 116.356 0.000 1 407 88 88 ASN H H 7.753 0.000 1 408 88 88 ASN CA C 56.141 0.000 1 409 88 88 ASN CB C 38.170 0.000 1 410 88 88 ASN N N 120.665 0.000 1 411 89 89 ILE H H 8.037 0.000 1 412 89 89 ILE HD1 H 0.642 0.000 1 413 89 89 ILE CA C 65.289 0.000 1 414 89 89 ILE CB C 37.536 0.000 1 415 89 89 ILE CD1 C 13.783 0.000 1 416 89 89 ILE N N 120.821 0.000 1 417 90 90 ASN H H 8.602 0.000 1 418 90 90 ASN CA C 56.496 0.000 1 419 90 90 ASN CB C 39.337 0.000 1 420 90 90 ASN N N 119.155 0.000 1 421 91 91 VAL H H 7.889 0.000 1 422 91 91 VAL HG1 H 0.981 0.000 1 423 91 91 VAL HG2 H 1.140 0.000 1 424 91 91 VAL CA C 66.060 0.000 1 425 91 91 VAL CB C 31.533 0.000 1 426 91 91 VAL CG1 C 21.164 0.000 1 427 91 91 VAL CG2 C 22.705 0.000 1 428 91 91 VAL N N 118.495 0.000 1 429 92 92 ILE H H 7.591 0.000 1 430 92 92 ILE HD1 H 0.719 0.000 1 431 92 92 ILE CA C 64.763 0.000 1 432 92 92 ILE CB C 37.645 0.000 1 433 92 92 ILE CD1 C 13.582 0.000 1 434 92 92 ILE N N 122.158 0.000 1 435 93 93 VAL H H 8.660 0.000 1 436 93 93 VAL HG1 H 0.881 0.000 1 437 93 93 VAL HG2 H 0.986 0.000 1 438 93 93 VAL CA C 66.717 0.000 1 439 93 93 VAL CB C 30.875 0.000 1 440 93 93 VAL CG1 C 22.679 0.000 1 441 93 93 VAL CG2 C 24.128 0.000 1 442 93 93 VAL N N 119.596 0.000 1 443 94 94 LEU H H 7.984 0.000 1 444 94 94 LEU HD1 H 0.863 0.000 1 445 94 94 LEU HD2 H 0.864 0.000 1 446 94 94 LEU CA C 57.491 0.000 1 447 94 94 LEU CB C 41.077 0.000 1 448 94 94 LEU CD1 C 25.107 0.000 1 449 94 94 LEU CD2 C 23.217 0.000 1 450 94 94 LEU N N 119.604 0.000 1 451 95 95 GLU H H 7.619 0.000 1 452 95 95 GLU CA C 58.298 0.000 1 453 95 95 GLU CB C 29.417 0.000 1 454 95 95 GLU N N 119.891 0.000 1 455 96 96 LEU H H 8.244 0.000 1 456 96 96 LEU HD1 H 0.771 0.000 1 457 96 96 LEU HD2 H 1.024 0.000 1 458 96 96 LEU CA C 56.100 0.000 1 459 96 96 LEU CB C 43.350 0.000 1 460 96 96 LEU CD1 C 27.074 0.000 1 461 96 96 LEU CD2 C 24.139 0.000 1 462 96 96 LEU N N 119.877 0.000 1 463 97 97 LYS H H 8.293 0.000 1 464 97 97 LYS CA C 57.628 0.000 1 465 97 97 LYS CB C 32.320 0.000 1 466 97 97 LYS N N 117.303 0.000 1 467 98 98 GLY H H 7.396 0.000 1 468 98 98 GLY CA C 44.634 0.000 1 469 98 98 GLY N N 108.415 0.000 1 470 99 99 SER H H 8.418 0.000 1 471 99 99 SER CA C 57.922 0.000 1 472 99 99 SER CB C 63.400 0.000 1 473 99 99 SER N N 116.689 0.000 1 474 100 100 GLU H H 8.395 0.000 1 475 100 100 GLU CA C 56.036 0.000 1 476 100 100 GLU CB C 29.270 0.000 1 477 100 100 GLU N N 123.919 0.000 1 478 101 101 THR H H 8.083 0.000 1 479 101 101 THR CA C 61.540 0.000 1 480 101 101 THR CB C 69.250 0.000 1 481 101 101 THR N N 116.157 0.000 1 482 102 102 THR H H 8.089 0.000 1 483 102 102 THR CA C 61.280 0.000 1 484 102 102 THR CB C 69.250 0.000 1 485 102 102 THR N N 116.911 0.000 1 486 103 103 PHE H H 8.234 0.000 1 487 103 103 PHE CA C 57.290 0.000 1 488 103 103 PHE CB C 40.030 0.000 1 489 103 103 PHE N N 126.008 0.000 1 490 104 104 MET H H 7.707 0.000 1 491 104 104 MET CA C 53.236 0.000 1 492 104 104 MET CB C 32.990 0.000 1 493 104 104 MET N N 125.922 0.000 1 494 105 105 CYS H H 8.751 0.000 1 495 105 105 CYS CA C 57.490 0.000 1 496 105 105 CYS CB C 45.314 0.000 1 497 105 105 CYS N N 124.286 0.000 1 498 106 106 GLU H H 8.060 0.000 1 499 106 106 GLU CA C 54.311 0.000 1 500 106 106 GLU CB C 30.600 0.000 1 501 106 106 GLU N N 128.100 0.000 1 502 107 107 TYR H H 8.808 0.000 1 503 107 107 TYR CA C 57.830 0.000 1 504 107 107 TYR CB C 39.760 0.000 1 505 107 107 TYR N N 126.259 0.000 1 506 108 108 ALA H H 8.958 0.000 1 507 108 108 ALA CA C 50.790 0.000 1 508 108 108 ALA CB C 18.650 0.000 1 509 108 108 ALA N N 124.631 0.000 1 510 109 109 ASP H H 8.685 0.000 1 511 109 109 ASP CA C 55.830 0.000 1 512 109 109 ASP CB C 40.160 0.000 1 513 109 109 ASP N N 122.171 0.000 1 514 110 110 GLU H H 7.673 0.000 1 515 110 110 GLU CA C 55.496 0.000 1 516 110 110 GLU CB C 29.665 0.000 1 517 110 110 GLU N N 118.500 0.000 1 518 111 111 THR H H 8.212 0.000 1 519 111 111 THR CA C 60.480 0.000 1 520 111 111 THR CB C 70.570 0.000 1 521 111 111 THR N N 118.121 0.000 1 522 112 112 ALA H H 9.030 0.000 1 523 112 112 ALA CA C 49.920 0.000 1 524 112 112 ALA CB C 22.900 0.000 1 525 112 112 ALA N N 124.329 0.000 1 526 113 113 THR H H 8.526 0.000 1 527 113 113 THR CA C 60.418 0.000 1 528 113 113 THR CB C 72.436 0.000 1 529 113 113 THR N N 110.711 0.000 1 530 114 114 ILE H H 10.185 0.000 1 531 114 114 ILE HD1 H 0.682 0.000 1 532 114 114 ILE CA C 62.774 0.000 1 533 114 114 ILE CB C 36.422 0.000 1 534 114 114 ILE CD1 C 14.668 0.000 1 535 114 114 ILE N N 119.784 0.000 1 536 115 115 VAL H H 6.797 0.000 1 537 115 115 VAL HG1 H 0.932 0.000 1 538 115 115 VAL HG2 H 0.960 0.000 1 539 115 115 VAL CA C 66.067 0.000 1 540 115 115 VAL CB C 31.956 0.000 1 541 115 115 VAL CG1 C 21.031 0.000 1 542 115 115 VAL CG2 C 22.790 0.000 1 543 115 115 VAL N N 121.883 0.000 1 544 116 116 GLU H H 7.196 0.000 1 545 116 116 GLU CA C 58.536 0.000 1 546 116 116 GLU CB C 29.670 0.000 1 547 116 116 GLU N N 122.171 0.000 1 548 117 117 PHE H H 8.839 0.000 1 549 117 117 PHE CA C 60.537 0.000 1 550 117 117 PHE CB C 38.726 0.000 1 551 117 117 PHE N N 122.932 0.000 1 552 118 118 LEU H H 8.300 0.000 1 553 118 118 LEU HD1 H 0.830 0.000 1 554 118 118 LEU HD2 H 0.951 0.000 1 555 118 118 LEU CA C 57.581 0.000 1 556 118 118 LEU CB C 41.389 0.000 1 557 118 118 LEU CD1 C 27.750 0.000 1 558 118 118 LEU CD2 C 22.798 0.000 1 559 118 118 LEU N N 120.525 0.000 1 560 119 119 ASN H H 8.283 0.000 1 561 119 119 ASN CA C 56.195 0.000 1 562 119 119 ASN CB C 37.900 0.000 1 563 119 119 ASN N N 117.268 0.000 1 564 120 120 ARG H H 8.146 0.000 1 565 120 120 ARG CA C 57.307 0.000 1 566 120 120 ARG CB C 28.740 0.000 1 567 120 120 ARG N N 122.306 0.000 1 568 121 121 TRP H H 7.507 0.000 1 569 121 121 TRP CA C 59.251 0.000 1 570 121 121 TRP CB C 29.140 0.000 1 571 121 121 TRP N N 122.228 0.000 1 572 122 122 ILE H H 8.814 0.000 1 573 122 122 ILE HD1 H 0.735 0.000 1 574 122 122 ILE CA C 66.136 0.000 1 575 122 122 ILE CB C 37.739 0.000 1 576 122 122 ILE CD1 C 14.078 0.000 1 577 122 122 ILE N N 128.779 0.000 1 578 123 123 THR H H 8.309 0.000 1 579 123 123 THR CA C 66.195 0.000 1 580 123 123 THR CB C 68.580 0.000 1 581 123 123 THR N N 118.437 0.000 1 582 124 124 PHE H H 8.182 0.000 1 583 124 124 PHE CA C 60.244 0.000 1 584 124 124 PHE CB C 38.300 0.000 1 585 124 124 PHE N N 123.611 0.000 1 586 125 125 SER H H 8.066 0.000 1 587 125 125 SER CA C 62.901 0.000 1 588 125 125 SER CB C 65.153 0.000 1 589 125 125 SER N N 118.268 0.000 1 590 126 126 GLN H H 8.315 0.000 1 591 126 126 GLN CA C 58.245 0.000 1 592 126 126 GLN CB C 28.470 0.000 1 593 126 126 GLN N N 118.075 0.000 1 594 127 127 SER H H 8.308 0.000 1 595 127 127 SER CA C 61.010 0.000 1 596 127 127 SER CB C 61.951 0.000 1 597 127 127 SER N N 117.618 0.000 1 598 128 128 ILE H H 7.809 0.000 1 599 128 128 ILE HD1 H 0.250 0.000 1 600 128 128 ILE CA C 62.339 0.000 1 601 128 128 ILE CB C 35.200 0.000 1 602 128 128 ILE CD1 C 10.068 0.000 1 603 128 128 ILE N N 122.854 0.000 1 604 129 129 ILE H H 8.099 0.000 1 605 129 129 ILE HD1 H 0.764 0.000 1 606 129 129 ILE CA C 65.930 0.000 1 607 129 129 ILE CB C 37.640 0.000 1 608 129 129 ILE CD1 C 13.760 0.000 1 609 129 129 ILE N N 123.533 0.000 1 610 130 130 SER H H 7.712 0.000 1 611 130 130 SER CA C 60.625 0.000 1 612 130 130 SER CB C 62.740 0.000 1 613 130 130 SER N N 114.485 0.000 1 614 131 131 THR H H 7.560 0.000 1 615 131 131 THR CA C 61.940 0.000 1 616 131 131 THR CB C 69.380 0.000 1 617 131 131 THR N N 112.505 0.000 1 618 132 132 LEU H H 7.428 0.000 1 619 132 132 LEU HD1 H 0.825 0.000 1 620 132 132 LEU HD2 H 0.833 0.000 1 621 132 132 LEU CA C 54.824 0.000 1 622 132 132 LEU CB C 41.490 0.000 1 623 132 132 LEU CD1 C 26.080 0.000 1 624 132 132 LEU CD2 C 22.503 0.000 1 625 132 132 LEU N N 124.134 0.000 1 626 133 133 THR H H 7.425 0.000 1 627 133 133 THR CA C 62.476 0.000 1 628 133 133 THR CB C 70.570 0.000 1 629 133 133 THR N N 119.703 0.000 1 stop_ save_