data_25825 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; UBL protein ; _BMRB_accession_number 25825 _BMRB_flat_file_name bmr25825.str _Entry_type original _Submission_date 2015-09-23 _Accession_date 2015-09-23 _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 Chen Xiang . . 2 Walters Kylie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 563 "13C chemical shifts" 404 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-18 original BMRB . stop_ _Original_release_date 2016-07-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; UBL protein ; _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 Chen Xiang . . 2 Walters Kylie J. . 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 'UBL protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBL protein, 1' $UBL_protein 'UBL protein, 2' $UBL_protein 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_UBL_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBL_protein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MVSLTFKNFKKEKVPLDLEP SNTILETKTKLAQSISCEES QIKLIYSGKVLQDSKTVSEC GLKDGDQVVFMVSQKKSTDP NSSSVDKLAAALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 SER 4 LEU 5 THR 6 PHE 7 LYS 8 ASN 9 PHE 10 LYS 11 LYS 12 GLU 13 LYS 14 VAL 15 PRO 16 LEU 17 ASP 18 LEU 19 GLU 20 PRO 21 SER 22 ASN 23 THR 24 ILE 25 LEU 26 GLU 27 THR 28 LYS 29 THR 30 LYS 31 LEU 32 ALA 33 GLN 34 SER 35 ILE 36 SER 37 CYS 38 GLU 39 GLU 40 SER 41 GLN 42 ILE 43 LYS 44 LEU 45 ILE 46 TYR 47 SER 48 GLY 49 LYS 50 VAL 51 LEU 52 GLN 53 ASP 54 SER 55 LYS 56 THR 57 VAL 58 SER 59 GLU 60 CYS 61 GLY 62 LEU 63 LYS 64 ASP 65 GLY 66 ASP 67 GLN 68 VAL 69 VAL 70 PHE 71 MET 72 VAL 73 SER 74 GLN 75 LYS 76 LYS 77 SER 78 THR 79 ASP 80 PRO 81 ASN 82 SER 83 SER 84 SER 85 VAL 86 ASP 87 LYS 88 LEU 89 ALA 90 ALA 91 ALA 92 LEU 93 GLU 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS 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 $UBL_protein "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $UBL_protein 'recombinant technology' . Escherichia coli . pET23a 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 $UBL_protein 0.7 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBL_protein 0.7 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HCCH-TCOSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TCOSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 50 . mM pH 6.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCACO' '3D HNCO' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '3D HCCH-TCOSY' '3D 1H-13C NOESY aliphatic' 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 'UBL protein, 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 HA H 4.154 0 1 2 1 1 MET HB2 H 2.077 0 2 3 1 1 MET HB3 H 2.077 0 2 4 1 1 MET HG2 H 2.558 0 2 5 1 1 MET HG3 H 2.451 0 2 6 1 1 MET HE H 1.965 0 1 7 1 1 MET C C 171.871 0 1 8 1 1 MET CA C 55.083 0 1 9 1 1 MET CB C 33.708 0 1 10 1 1 MET CG C 31.458 0 1 11 1 1 MET CE C 17.105 0 1 12 2 2 VAL H H 9.333 0 1 13 2 2 VAL HA H 4.45 0 1 14 2 2 VAL HB H 1.739 0 1 15 2 2 VAL HG1 H 0.71 0 2 16 2 2 VAL HG2 H 0.681 0 2 17 2 2 VAL C C 173.994 0 1 18 2 2 VAL CA C 60.544 0 1 19 2 2 VAL CB C 33.938 0 1 20 2 2 VAL CG1 C 21.334 0 2 21 2 2 VAL CG2 C 19.53 0 2 22 2 2 VAL N N 119.563 0 1 23 3 3 SER H H 9.134 0 1 24 3 3 SER HA H 5.299 0 1 25 3 3 SER HB2 H 3.902 0 2 26 3 3 SER HB3 H 3.721 0 2 27 3 3 SER C C 173.906 0 1 28 3 3 SER CA C 57.333 0 1 29 3 3 SER CB C 62.958 0 1 30 3 3 SER N N 122.047 0 1 31 4 4 LEU H H 8.762 0 1 32 4 4 LEU HA H 4.982 0 1 33 4 4 LEU HB2 H 1.62 0 2 34 4 4 LEU HB3 H 0.781 0 2 35 4 4 LEU HG H 1.487 0 1 36 4 4 LEU HD1 H 0.66 0 2 37 4 4 LEU HD2 H 0.668 0 2 38 4 4 LEU C C 176.473 0 1 39 4 4 LEU CA C 52.827 0 1 40 4 4 LEU CB C 46.058 0 1 41 4 4 LEU CG C 27.24 0 1 42 4 4 LEU CD1 C 25.552 0 2 43 4 4 LEU CD2 C 26.396 0 2 44 4 4 LEU N N 126.545 0 1 45 5 5 THR H H 8 0 1 46 5 5 THR HA H 4.567 0 1 47 5 5 THR HB H 3.788 0 1 48 5 5 THR HG2 H 1.036 0 1 49 5 5 THR C C 172.097 0 1 50 5 5 THR CA C 62.396 0 1 51 5 5 THR CB C 70.552 0 1 52 5 5 THR CG2 C 21.615 0 1 53 5 5 THR N N 115.973 0 1 54 6 6 PHE H H 8.626 0 1 55 6 6 PHE HA H 5.477 0 1 56 6 6 PHE HB2 H 3.163 0 2 57 6 6 PHE HB3 H 2.878 0 2 58 6 6 PHE HD1 H 7.165 0 3 59 6 6 PHE HD2 H 7.165 0 3 60 6 6 PHE HE1 H 7.003 0 3 61 6 6 PHE HE2 H 7.003 0 3 62 6 6 PHE HZ H 6.78 0 1 63 6 6 PHE C C 174.808 0 1 64 6 6 PHE CA C 56.489 0 1 65 6 6 PHE CB C 39.344 0 1 66 6 6 PHE N N 127.472 0 1 67 7 7 LYS H H 9.424 0 1 68 7 7 LYS HA H 5.89 0 1 69 7 7 LYS HB2 H 1.637 0 2 70 7 7 LYS HB3 H 1.637 0 2 71 7 7 LYS HG2 H 1.391 0 2 72 7 7 LYS HG3 H 1.277 0 2 73 7 7 LYS HD2 H 1.611 0 2 74 7 7 LYS HD3 H 1.524 0 2 75 7 7 LYS HE2 H 2.827 0 2 76 7 7 LYS HE3 H 2.736 0 2 77 7 7 LYS C C 174.166 0 1 78 7 7 LYS CA C 53.958 0 1 79 7 7 LYS CB C 37.083 0 1 80 7 7 LYS CG C 24.146 0 1 81 7 7 LYS CD C 29.771 0 1 82 7 7 LYS CE C 41.878 0 1 83 7 7 LYS N N 124.089 0 1 84 8 8 ASN H H 7.655 0 1 85 8 8 ASN HA H 4.976 0 1 86 8 8 ASN HB2 H 2.901 0 2 87 8 8 ASN HB3 H 1.347 0 2 88 8 8 ASN HD21 H 6.793 0 2 89 8 8 ASN HD22 H 7.848 0 2 90 8 8 ASN C C 178.411 0 1 91 8 8 ASN CA C 50.021 0 1 92 8 8 ASN CB C 39.896 0 1 93 8 8 ASN N N 120.193 0 1 94 8 8 ASN ND2 N 112.805 0 1 95 9 9 PHE H H 8.5 0 1 96 9 9 PHE HA H 4.434 0 1 97 9 9 PHE HB2 H 3.21 0 2 98 9 9 PHE HB3 H 3.174 0 2 99 9 9 PHE HD1 H 7.259 0 3 100 9 9 PHE HD2 H 7.259 0 3 101 9 9 PHE C C 176.074 0 1 102 9 9 PHE CA C 59.371 0 1 103 9 9 PHE CB C 37.365 0 1 104 9 9 PHE N N 118.667 0 1 105 10 10 LYS H H 7.115 0 1 106 10 10 LYS HA H 4.202 0 1 107 10 10 LYS HB2 H 1.87 0 2 108 10 10 LYS HB3 H 1.531 0 2 109 10 10 LYS HG2 H 1.091 0 2 110 10 10 LYS HG3 H 0.991 0 2 111 10 10 LYS HD2 H 1.578 0 2 112 10 10 LYS HD3 H 1.578 0 2 113 10 10 LYS HE2 H 2.9 0 2 114 10 10 LYS HE3 H 2.9 0 2 115 10 10 LYS C C 175.383 0 1 116 10 10 LYS CA C 55.672 0 1 117 10 10 LYS CB C 32.021 0 1 118 10 10 LYS CG C 24.709 0 1 119 10 10 LYS CD C 29.033 0 1 120 10 10 LYS CE C 41.865 0 1 121 10 10 LYS N N 119.396 0 1 122 11 11 LYS H H 8.05 0 1 123 11 11 LYS HA H 3.771 0 1 124 11 11 LYS HB2 H 2.171 0 2 125 11 11 LYS HB3 H 2.011 0 2 126 11 11 LYS HG2 H 1.316 0 2 127 11 11 LYS HG3 H 1.316 0 2 128 11 11 LYS HD2 H 1.713 0 2 129 11 11 LYS HD3 H 1.641 0 2 130 11 11 LYS HE2 H 2.987 0 2 131 11 11 LYS HE3 H 2.987 0 2 132 11 11 LYS C C 175.841 0 1 133 11 11 LYS CA C 57.704 0 1 134 11 11 LYS CB C 29.49 0 1 135 11 11 LYS CG C 25.271 0 1 136 11 11 LYS CD C 29.209 0 1 137 11 11 LYS CE C 42.146 0 1 138 11 11 LYS N N 113.187 0 1 139 12 12 GLU H H 7.933 0 1 140 12 12 GLU HA H 4.285 0 1 141 12 12 GLU HB2 H 2.021 0 2 142 12 12 GLU HB3 H 1.962 0 2 143 12 12 GLU HG2 H 2.227 0 2 144 12 12 GLU HG3 H 2.227 0 2 145 12 12 GLU C C 175.792 0 1 146 12 12 GLU CA C 56.771 0 1 147 12 12 GLU CB C 29.771 0 1 148 12 12 GLU CG C 36.802 0 1 149 12 12 GLU N N 120.266 0 1 150 13 13 LYS H H 8.316 0 1 151 13 13 LYS HA H 5.352 0 1 152 13 13 LYS HB2 H 1.707 0 2 153 13 13 LYS HB3 H 1.584 0 2 154 13 13 LYS HG2 H 1.433 0 2 155 13 13 LYS HG3 H 1.204 0 2 156 13 13 LYS HD2 H 1.669 0 2 157 13 13 LYS HD3 H 1.669 0 2 158 13 13 LYS HE2 H 2.939 0 2 159 13 13 LYS HE3 H 2.939 0 2 160 13 13 LYS C C 176.269 0 1 161 13 13 LYS CA C 54.99 0 1 162 13 13 LYS CB C 35.677 0 1 163 13 13 LYS CG C 24.99 0 1 164 13 13 LYS CD C 29.49 0 1 165 13 13 LYS CE C 41.865 0 1 166 13 13 LYS N N 120.388 0 1 167 14 14 VAL H H 9.661 0 1 168 14 14 VAL HA H 4.592 0 1 169 14 14 VAL HB H 2 0 1 170 14 14 VAL HG1 H 0.77 0 2 171 14 14 VAL HG2 H 0.803 0 2 172 14 14 VAL C C 173.906 0 1 173 14 14 VAL CA C 59.259 0 1 174 14 14 VAL CB C 34.925 0 1 175 14 14 VAL CG1 C 20.49 0 2 176 14 14 VAL CG2 C 19.927 0 2 177 14 14 VAL N N 124.723 0 1 178 15 15 PRO HA H 5.395 0 1 179 15 15 PRO HB2 H 2.183 0 2 180 15 15 PRO HB3 H 2.011 0 2 181 15 15 PRO HG2 H 2.264 0 2 182 15 15 PRO HG3 H 2.024 0 2 183 15 15 PRO HD2 H 3.928 0 2 184 15 15 PRO HD3 H 3.714 0 2 185 15 15 PRO C C 176.629 0 1 186 15 15 PRO CA C 61.552 0 1 187 15 15 PRO CB C 31.74 0 1 188 15 15 PRO CG C 26.677 0 1 189 15 15 PRO CD C 50.864 0 1 190 16 16 LEU H H 8.814 0 1 191 16 16 LEU HA H 4.693 0 1 192 16 16 LEU HB2 H 1.624 0 2 193 16 16 LEU HB3 H 1.319 0 2 194 16 16 LEU HG H 1.485 0 1 195 16 16 LEU HD1 H 0.768 0 2 196 16 16 LEU HD2 H 0.403 0 2 197 16 16 LEU C C 174.351 0 1 198 16 16 LEU CA C 54.521 0 1 199 16 16 LEU CB C 48.052 0 1 200 16 16 LEU CG C 26.677 0 1 201 16 16 LEU CD1 C 24.146 0 2 202 16 16 LEU CD2 C 25.552 0 2 203 16 16 LEU N N 122.581 0 1 204 17 17 ASP H H 8.161 0 1 205 17 17 ASP HA H 5.471 0 1 206 17 17 ASP HB2 H 2.521 0 2 207 17 17 ASP HB3 H 2.424 0 2 208 17 17 ASP C C 175.295 0 1 209 17 17 ASP CA C 53.114 0 1 210 17 17 ASP CB C 42.146 0 1 211 17 17 ASP N N 121.68 0 1 212 18 18 LEU H H 9.064 0 1 213 18 18 LEU HA H 4.801 0 1 214 18 18 LEU HB2 H 1.795 0 2 215 18 18 LEU HB3 H 1.476 0 2 216 18 18 LEU HG H 1.718 0 1 217 18 18 LEU HD1 H 0.996 0 2 218 18 18 LEU HD2 H 0.921 0 2 219 18 18 LEU C C 176.084 0 1 220 18 18 LEU CA C 52.224 0 1 221 18 18 LEU CB C 45.543 0 1 222 18 18 LEU CG C 27.24 0 1 223 18 18 LEU CD1 C 26.482 0 2 224 18 18 LEU CD2 C 24.007 0 2 225 18 18 LEU N N 124.503 0 1 226 19 19 GLU H H 8.476 0 1 227 19 19 GLU HA H 4.976 0 1 228 19 19 GLU HB2 H 2.115 0 2 229 19 19 GLU HB3 H 1.594 0 2 230 19 19 GLU HG2 H 2.342 0 2 231 19 19 GLU HG3 H 2.277 0 2 232 19 19 GLU C C 176.912 0 1 233 19 19 GLU CA C 53.396 0 1 234 19 19 GLU CB C 29.209 0 1 235 19 19 GLU CG C 34.833 0 1 236 19 19 GLU N N 118.791 0 1 237 20 20 PRO HA H 4.056 0 1 238 20 20 PRO HB2 H 2.361 0 2 239 20 20 PRO HB3 H 2.08 0 2 240 20 20 PRO HG2 H 2.184 0 2 241 20 20 PRO HG3 H 1.998 0 2 242 20 20 PRO HD2 H 4.15 0 2 243 20 20 PRO HD3 H 3.656 0 2 244 20 20 PRO C C 175.568 0 1 245 20 20 PRO CA C 64.753 0 1 246 20 20 PRO CB C 31.74 0 1 247 20 20 PRO CG C 27.802 0 1 248 20 20 PRO CD C 50.583 0 1 249 21 21 SER H H 7.098 0 1 250 21 21 SER HA H 4.421 0 1 251 21 21 SER HB2 H 4.135 0 2 252 21 21 SER HB3 H 3.789 0 2 253 21 21 SER C C 175.821 0 1 254 21 21 SER CA C 57.362 0 1 255 21 21 SER CB C 63.353 0 1 256 21 21 SER N N 103.816 0 1 257 22 22 ASN H H 7.978 0 1 258 22 22 ASN HA H 4.932 0 1 259 22 22 ASN HB2 H 2.927 0 2 260 22 22 ASN HB3 H 2.701 0 2 261 22 22 ASN HD21 H 7.097 0 2 262 22 22 ASN HD22 H 7.84 0 2 263 22 22 ASN C C 175.471 0 1 264 22 22 ASN CA C 54.827 0 1 265 22 22 ASN CB C 39.615 0 1 266 22 22 ASN N N 121.858 0 1 267 22 22 ASN ND2 N 109.461 0 1 268 23 23 THR H H 9.069 0 1 269 23 23 THR HA H 4.927 0 1 270 23 23 THR HB H 4.877 0 1 271 23 23 THR HG2 H 1.261 0 1 272 23 23 THR C C 177.934 0 1 273 23 23 THR CA C 60.427 0 1 274 23 23 THR CB C 71.4 0 1 275 23 23 THR CG2 C 21.896 0 1 276 23 23 THR N N 110.283 0 1 277 24 24 ILE H H 9.066 0 1 278 24 24 ILE HA H 3.86 0 1 279 24 24 ILE HB H 2.757 0 1 280 24 24 ILE HG12 H 1.576 0 2 281 24 24 ILE HG13 H 1.204 0 2 282 24 24 ILE HG2 H 0.788 0 1 283 24 24 ILE HD1 H 0.591 0 1 284 24 24 ILE C C 178.859 0 1 285 24 24 ILE CA C 60.889 0 1 286 24 24 ILE CB C 33.567 0 1 287 24 24 ILE CG1 C 26.959 0 1 288 24 24 ILE CG2 C 17.387 0 1 289 24 24 ILE CD1 C 7.344 0 1 290 24 24 ILE N N 125.849 0 1 291 25 25 LEU H H 8.577 0 1 292 25 25 LEU HA H 4.037 0 1 293 25 25 LEU HB2 H 1.792 0 2 294 25 25 LEU HB3 H 1.364 0 2 295 25 25 LEU HG H 1.498 0 1 296 25 25 LEU HD1 H 0.859 0 2 297 25 25 LEU HD2 H 0.832 0 2 298 25 25 LEU C C 178.84 0 1 299 25 25 LEU CA C 58.768 0 1 300 25 25 LEU CB C 41.677 0 1 301 25 25 LEU CG C 26.677 0 1 302 25 25 LEU CD1 C 25.271 0 2 303 25 25 LEU CD2 C 22.74 0 2 304 25 25 LEU N N 124.186 0 1 305 26 26 GLU H H 8.049 0 1 306 26 26 GLU HA H 3.865 0 1 307 26 26 GLU HB2 H 2.468 0 2 308 26 26 GLU HB3 H 1.823 0 2 309 26 26 GLU HG2 H 2.41 0 2 310 26 26 GLU HG3 H 2.301 0 2 311 26 26 GLU C C 179.989 0 1 312 26 26 GLU CA C 59.328 0 1 313 26 26 GLU CB C 29.529 0 1 314 26 26 GLU CG C 37.365 0 1 315 26 26 GLU N N 119.053 0 1 316 27 27 THR H H 8.222 0 1 317 27 27 THR HA H 3.531 0 1 318 27 27 THR HB H 4.487 0 1 319 27 27 THR HG2 H 0.923 0 1 320 27 27 THR C C 175.607 0 1 321 27 27 THR CA C 67.524 0 1 322 27 27 THR CB C 67.214 0 1 323 27 27 THR CG2 C 21.801 0 1 324 27 27 THR N N 119.344 0 1 325 28 28 LYS H H 8.608 0 1 326 28 28 LYS HA H 3.53 0 1 327 28 28 LYS HB2 H 2.229 0 2 328 28 28 LYS HB3 H 1.68 0 2 329 28 28 LYS HG2 H 1.785 0 2 330 28 28 LYS HG3 H 0.87 0 2 331 28 28 LYS HD2 H 1.837 0 2 332 28 28 LYS HD3 H 1.66 0 2 333 28 28 LYS HE2 H 2.783 0 2 334 28 28 LYS HE3 H 2.626 0 2 335 28 28 LYS C C 178.119 0 1 336 28 28 LYS CA C 60.77 0 1 337 28 28 LYS CB C 33.427 0 1 338 28 28 LYS CG C 27.521 0 1 339 28 28 LYS CD C 30.052 0 1 340 28 28 LYS CE C 42.441 0 1 341 28 28 LYS N N 120.997 0 1 342 29 29 THR H H 8.382 0 1 343 29 29 THR HA H 3.786 0 1 344 29 29 THR HB H 4.165 0 1 345 29 29 THR HG2 H 1.192 0 1 346 29 29 THR C C 175.899 0 1 347 29 29 THR CA C 67.271 0 1 348 29 29 THR CB C 68.301 0 1 349 29 29 THR CG2 C 21.334 0 1 350 29 29 THR N N 117.273 0 1 351 30 30 LYS H H 7.514 0 1 352 30 30 LYS HA H 3.983 0 1 353 30 30 LYS HB2 H 1.765 0 2 354 30 30 LYS HB3 H 1.765 0 2 355 30 30 LYS HG2 H 1.528 0 2 356 30 30 LYS HG3 H 1.441 0 2 357 30 30 LYS HD2 H 1.678 0 2 358 30 30 LYS HD3 H 1.554 0 2 359 30 30 LYS HE2 H 2.983 0 2 360 30 30 LYS HE3 H 2.983 0 2 361 30 30 LYS C C 179.443 0 1 362 30 30 LYS CA C 59.583 0 1 363 30 30 LYS CB C 32.583 0 1 364 30 30 LYS CG C 25.552 0 1 365 30 30 LYS CD C 29.771 0 1 366 30 30 LYS CE C 41.865 0 1 367 30 30 LYS N N 121.713 0 1 368 31 31 LEU H H 8.249 0 1 369 31 31 LEU HA H 3.64 0 1 370 31 31 LEU HB2 H 1.352 0 2 371 31 31 LEU HB3 H 0.658 0 2 372 31 31 LEU HG H 0.846 0 1 373 31 31 LEU HD1 H -0.078 0 2 374 31 31 LEU HD2 H 0.071 0 2 375 31 31 LEU C C 177.798 0 1 376 31 31 LEU CA C 57.655 0 1 377 31 31 LEU CB C 41.284 0 1 378 31 31 LEU CG C 26.115 0 1 379 31 31 LEU CD1 C 25.271 0 2 380 31 31 LEU CD2 C 22.177 0 2 381 31 31 LEU N N 121.651 0 1 382 32 32 ALA H H 8.782 0 1 383 32 32 ALA HA H 3.864 0 1 384 32 32 ALA HB H 1.372 0 1 385 32 32 ALA C C 179.843 0 1 386 32 32 ALA CA C 55.05 0 1 387 32 32 ALA CB C 17.579 0 1 388 32 32 ALA N N 121.202 0 1 389 33 33 GLN H H 7.453 0 1 390 33 33 GLN HA H 4.125 0 1 391 33 33 GLN HB2 H 2.177 0 2 392 33 33 GLN HB3 H 2.136 0 2 393 33 33 GLN HG2 H 2.623 0 2 394 33 33 GLN HG3 H 2.476 0 2 395 33 33 GLN HE21 H 6.776 0 2 396 33 33 GLN HE22 H 7.45 0 2 397 33 33 GLN C C 178.538 0 1 398 33 33 GLN CA C 58.074 0 1 399 33 33 GLN CB C 28.084 0 1 400 33 33 GLN CG C 33.708 0 1 401 33 33 GLN N N 114.395 0 1 402 33 33 GLN NE2 N 111.628 0 1 403 34 34 SER H H 7.562 0 1 404 34 34 SER HA H 4.378 0 1 405 34 34 SER HB2 H 3.967 0 2 406 34 34 SER HB3 H 3.887 0 2 407 34 34 SER C C 176.035 0 1 408 34 34 SER CA C 61.833 0 1 409 34 34 SER CB C 63.554 0 1 410 34 34 SER N N 114.629 0 1 411 35 35 ILE H H 7.667 0 1 412 35 35 ILE HA H 4.524 0 1 413 35 35 ILE HB H 2.139 0 1 414 35 35 ILE HG12 H 1.163 0 2 415 35 35 ILE HG13 H 1.127 0 2 416 35 35 ILE HG2 H 0.669 0 1 417 35 35 ILE HD1 H 0.559 0 1 418 35 35 ILE C C 175.325 0 1 419 35 35 ILE CA C 61.346 0 1 420 35 35 ILE CB C 38.025 0 1 421 35 35 ILE CG1 C 25.552 0 1 422 35 35 ILE CG2 C 17.396 0 1 423 35 35 ILE CD1 C 14.865 0 1 424 35 35 ILE N N 111.727 0 1 425 36 36 SER H H 7.722 0 1 426 36 36 SER HA H 4.109 0 1 427 36 36 SER HB2 H 4.11 0 2 428 36 36 SER HB3 H 4.015 0 2 429 36 36 SER C C 173.329 0 1 430 36 36 SER CA C 58.458 0 1 431 36 36 SER CB C 60.808 0 1 432 36 36 SER N N 115.826 0 1 433 37 37 CYS H H 8.049 0 1 434 37 37 CYS HA H 5.049 0 1 435 37 37 CYS HB2 H 3.1 0 2 436 37 37 CYS HB3 H 2.596 0 2 437 37 37 CYS C C 172.175 0 1 438 37 37 CYS CA C 55.851 0 1 439 37 37 CYS CB C 29.732 0 1 440 37 37 CYS N N 117.179 0 1 441 38 38 GLU H H 8.164 0 1 442 38 38 GLU HA H 4.602 0 1 443 38 38 GLU HB2 H 2.23 0 2 444 38 38 GLU HB3 H 1.973 0 2 445 38 38 GLU HG2 H 2.314 0 2 446 38 38 GLU HG3 H 2.314 0 2 447 38 38 GLU C C 178.616 0 1 448 38 38 GLU CA C 55.736 0 1 449 38 38 GLU CB C 31.152 0 1 450 38 38 GLU CG C 36.521 0 1 451 38 38 GLU N N 117.478 0 1 452 39 39 GLU H H 9.983 0 1 453 39 39 GLU HA H 3.702 0 1 454 39 39 GLU HB2 H 1.952 0 2 455 39 39 GLU HB3 H 1.898 0 2 456 39 39 GLU HG2 H 2.354 0 2 457 39 39 GLU HG3 H 2.127 0 2 458 39 39 GLU C C 177.817 0 1 459 39 39 GLU CA C 60.826 0 1 460 39 39 GLU CB C 28.135 0 1 461 39 39 GLU CG C 35.396 0 1 462 39 39 GLU N N 124.512 0 1 463 40 40 SER H H 8.107 0 1 464 40 40 SER HA H 4.163 0 1 465 40 40 SER HB2 H 3.967 0 2 466 40 40 SER HB3 H 3.967 0 2 467 40 40 SER C C 175.363 0 1 468 40 40 SER CA C 59.811 0 1 469 40 40 SER CB C 62.264 0 1 470 40 40 SER N N 112.442 0 1 471 41 41 GLN H H 7.783 0 1 472 41 41 GLN HA H 4.37 0 1 473 41 41 GLN HB2 H 2.713 0 2 474 41 41 GLN HB3 H 2.294 0 2 475 41 41 GLN HG2 H 2.385 0 2 476 41 41 GLN HG3 H 2.194 0 2 477 41 41 GLN HE21 H 7.079 0 2 478 41 41 GLN HE22 H 7.853 0 2 479 41 41 GLN C C 175.763 0 1 480 41 41 GLN CA C 56.208 0 1 481 41 41 GLN CB C 31.835 0 1 482 41 41 GLN CG C 36.337 0 1 483 41 41 GLN N N 118.416 0 1 484 41 41 GLN NE2 N 112.093 0 1 485 42 42 ILE H H 7.573 0 1 486 42 42 ILE HA H 4.699 0 1 487 42 42 ILE HB H 1.798 0 1 488 42 42 ILE HG12 H 1.739 0 2 489 42 42 ILE HG13 H 0.76 0 2 490 42 42 ILE HG2 H 0.795 0 1 491 42 42 ILE HD1 H 0.6 0 1 492 42 42 ILE C C 174.935 0 1 493 42 42 ILE CA C 61.574 0 1 494 42 42 ILE CB C 39.987 0 1 495 42 42 ILE CG1 C 28.084 0 1 496 42 42 ILE CG2 C 19.365 0 1 497 42 42 ILE CD1 C 14.452 0 1 498 42 42 ILE N N 118.717 0 1 499 43 43 LYS H H 8.7 0 1 500 43 43 LYS HA H 4.586 0 1 501 43 43 LYS HB2 H 1.788 0 2 502 43 43 LYS HB3 H 1.7 0 2 503 43 43 LYS HG2 H 1.574 0 2 504 43 43 LYS HG3 H 1.331 0 2 505 43 43 LYS HD2 H 1.689 0 2 506 43 43 LYS HD3 H 1.689 0 2 507 43 43 LYS HE2 H 2.962 0 2 508 43 43 LYS HE3 H 2.962 0 2 509 43 43 LYS C C 174.808 0 1 510 43 43 LYS CA C 55.083 0 1 511 43 43 LYS CB C 35.677 0 1 512 43 43 LYS CG C 24.709 0 1 513 43 43 LYS CD C 29.49 0 1 514 43 43 LYS CE C 41.865 0 1 515 43 43 LYS N N 127.628 0 1 516 44 44 LEU H H 8.618 0 1 517 44 44 LEU HA H 5.609 0 1 518 44 44 LEU HB2 H 1.855 0 2 519 44 44 LEU HB3 H 1.314 0 2 520 44 44 LEU HG H 1.578 0 1 521 44 44 LEU HD1 H 0.941 0 2 522 44 44 LEU HD2 H 0.994 0 2 523 44 44 LEU C C 175.432 0 1 524 44 44 LEU CA C 52.575 0 1 525 44 44 LEU CB C 44.988 0 1 526 44 44 LEU CG C 26.677 0 1 527 44 44 LEU CD1 C 26.677 0 2 528 44 44 LEU CD2 C 24.427 0 2 529 44 44 LEU N N 122.704 0 1 530 45 45 ILE H H 9.379 0 1 531 45 45 ILE HA H 4.981 0 1 532 45 45 ILE HB H 1.587 0 1 533 45 45 ILE HG12 H 1.373 0 2 534 45 45 ILE HG13 H 0.959 0 2 535 45 45 ILE HG2 H 0.684 0 1 536 45 45 ILE HD1 H 0.784 0 1 537 45 45 ILE C C 174.896 0 1 538 45 45 ILE CA C 60.112 0 1 539 45 45 ILE CB C 41.531 0 1 540 45 45 ILE CG1 C 28.084 0 1 541 45 45 ILE CG2 C 18.054 0 1 542 45 45 ILE CD1 C 14.504 0 1 543 45 45 ILE N N 122.604 0 1 544 46 46 TYR H H 9.055 0 1 545 46 46 TYR HA H 5.106 0 1 546 46 46 TYR HB2 H 3.029 0 2 547 46 46 TYR HB3 H 2.888 0 2 548 46 46 TYR HD1 H 7.226 0 3 549 46 46 TYR HD2 H 7.226 0 3 550 46 46 TYR HE1 H 6.873 0 3 551 46 46 TYR HE2 H 6.873 0 3 552 46 46 TYR C C 175.266 0 1 553 46 46 TYR CA C 56.583 0 1 554 46 46 TYR CB C 42.708 0 1 555 46 46 TYR N N 126.549 0 1 556 47 47 SER H H 8.932 0 1 557 47 47 SER HA H 3.695 0 1 558 47 47 SER HB2 H 3.902 0 2 559 47 47 SER HB3 H 3.094 0 2 560 47 47 SER C C 175.062 0 1 561 47 47 SER CA C 58.177 0 1 562 47 47 SER CB C 62.396 0 1 563 47 47 SER N N 126.53 0 1 564 48 48 GLY H H 8.374 0 1 565 48 48 GLY HA2 H 4.099 0 2 566 48 48 GLY HA3 H 3.476 0 2 567 48 48 GLY C C 173.44 0 1 568 48 48 GLY CA C 44.974 0 1 569 48 48 GLY N N 103.367 0 1 570 49 49 LYS H H 7.77 0 1 571 49 49 LYS HA H 4.651 0 1 572 49 49 LYS HB2 H 1.875 0 2 573 49 49 LYS HB3 H 1.875 0 2 574 49 49 LYS HG2 H 1.438 0 2 575 49 49 LYS HG3 H 1.438 0 2 576 49 49 LYS HD2 H 1.727 0 2 577 49 49 LYS HD3 H 1.727 0 2 578 49 49 LYS HE2 H 3.048 0 2 579 49 49 LYS HE3 H 3.048 0 2 580 49 49 LYS C C 174.653 0 1 581 49 49 LYS CA C 54.264 0 1 582 49 49 LYS CB C 34.549 0 1 583 49 49 LYS CG C 24.427 0 1 584 49 49 LYS CD C 28.927 0 1 585 49 49 LYS CE C 42.146 0 1 586 49 49 LYS N N 121.366 0 1 587 50 50 VAL H H 8.503 0 1 588 50 50 VAL HA H 4.414 0 1 589 50 50 VAL HB H 1.969 0 1 590 50 50 VAL HG1 H 1.011 0 2 591 50 50 VAL HG2 H 0.985 0 2 592 50 50 VAL C C 177.408 0 1 593 50 50 VAL CA C 62.436 0 1 594 50 50 VAL CB C 31.534 0 1 595 50 50 VAL CG1 C 22.234 0 2 596 50 50 VAL CG2 C 21.609 0 2 597 50 50 VAL N N 123.848 0 1 598 51 51 LEU H H 8.667 0 1 599 51 51 LEU HA H 4.564 0 1 600 51 51 LEU HB2 H 1.744 0 2 601 51 51 LEU HB3 H 1.46 0 2 602 51 51 LEU HG H 1.81 0 1 603 51 51 LEU HD1 H 1.06 0 2 604 51 51 LEU HD2 H 0.937 0 2 605 51 51 LEU C C 176.415 0 1 606 51 51 LEU CA C 54.572 0 1 607 51 51 LEU CB C 41.865 0 1 608 51 51 LEU CG C 26.115 0 1 609 51 51 LEU CD1 C 22.068 0 2 610 51 51 LEU CD2 C 25.834 0 2 611 51 51 LEU N N 128.672 0 1 612 52 52 GLN H H 8.395 0 1 613 52 52 GLN HA H 4.33 0 1 614 52 52 GLN HB2 H 2.194 0 2 615 52 52 GLN HB3 H 1.941 0 2 616 52 52 GLN HG2 H 2.48 0 2 617 52 52 GLN HG3 H 2.48 0 2 618 52 52 GLN HE21 H 6.986 0 2 619 52 52 GLN HE22 H 7.489 0 2 620 52 52 GLN C C 176.191 0 1 621 52 52 GLN CA C 55.646 0 1 622 52 52 GLN CB C 30.052 0 1 623 52 52 GLN CG C 33.99 0 1 624 52 52 GLN N N 123.01 0 1 625 52 52 GLN NE2 N 112.815 0 1 626 53 53 ASP H H 8.108 0 1 627 53 53 ASP HA H 4.274 0 1 628 53 53 ASP HB2 H 2.621 0 2 629 53 53 ASP HB3 H 2.556 0 2 630 53 53 ASP C C 176.882 0 1 631 53 53 ASP CA C 57.601 0 1 632 53 53 ASP CB C 41.88 0 1 633 53 53 ASP N N 121.437 0 1 634 54 54 SER H H 7.925 0 1 635 54 54 SER HA H 4.426 0 1 636 54 54 SER HB2 H 3.9 0 2 637 54 54 SER HB3 H 3.9 0 2 638 54 54 SER C C 175.432 0 1 639 54 54 SER CA C 59.021 0 1 640 54 54 SER CB C 63.239 0 1 641 54 54 SER N N 108.882 0 1 642 55 55 LYS H H 7.497 0 1 643 55 55 LYS HA H 4.547 0 1 644 55 55 LYS HB2 H 1.906 0 2 645 55 55 LYS HB3 H 1.812 0 2 646 55 55 LYS HG2 H 1.622 0 2 647 55 55 LYS HG3 H 1.382 0 2 648 55 55 LYS HD2 H 1.693 0 2 649 55 55 LYS HD3 H 1.693 0 2 650 55 55 LYS HE2 H 2.977 0 2 651 55 55 LYS HE3 H 2.977 0 2 652 55 55 LYS C C 176.133 0 1 653 55 55 LYS CA C 54.827 0 1 654 55 55 LYS CB C 33.996 0 1 655 55 55 LYS CG C 25.55 0 1 656 55 55 LYS CD C 28.928 0 1 657 55 55 LYS CE C 41.033 0 1 658 55 55 LYS N N 121.642 0 1 659 56 56 THR H H 8.815 0 1 660 56 56 THR HA H 5.128 0 1 661 56 56 THR HB H 4.739 0 1 662 56 56 THR HG2 H 1.17 0 1 663 56 56 THR C C 176.425 0 1 664 56 56 THR CA C 59.857 0 1 665 56 56 THR CB C 71.441 0 1 666 56 56 THR CG2 C 21.615 0 1 667 56 56 THR N N 109.245 0 1 668 57 57 VAL H H 8.627 0 1 669 57 57 VAL HA H 3.371 0 1 670 57 57 VAL HB H 2.272 0 1 671 57 57 VAL HG1 H 0.836 0 2 672 57 57 VAL HG2 H 0.741 0 2 673 57 57 VAL C C 178.606 0 1 674 57 57 VAL CA C 67.286 0 1 675 57 57 VAL CB C 32.333 0 1 676 57 57 VAL CG1 C 23.107 0 2 677 57 57 VAL CG2 C 21.615 0 2 678 57 57 VAL N N 122.279 0 1 679 58 58 SER H H 8.62 0 1 680 58 58 SER HA H 4.283 0 1 681 58 58 SER HB2 H 3.881 0 2 682 58 58 SER HB3 H 3.803 0 2 683 58 58 SER C C 179.589 0 1 684 58 58 SER CA C 60.989 0 1 685 58 58 SER CB C 62.958 0 1 686 58 58 SER N N 112.081 0 1 687 59 59 GLU H H 8.225 0 1 688 59 59 GLU HA H 4.084 0 1 689 59 59 GLU HB2 H 2.48 0 2 690 59 59 GLU HB3 H 2.054 0 2 691 59 59 GLU HG2 H 2.442 0 2 692 59 59 GLU HG3 H 2.355 0 2 693 59 59 GLU C C 179.171 0 1 694 59 59 GLU CA C 58.739 0 1 695 59 59 GLU CB C 30.135 0 1 696 59 59 GLU CG C 37.365 0 1 697 59 59 GLU N N 124.451 0 1 698 60 60 CYS H H 7.843 0 1 699 60 60 CYS HA H 4.345 0 1 700 60 60 CYS HB2 H 3.094 0 2 701 60 60 CYS HB3 H 2.822 0 2 702 60 60 CYS C C 174.215 0 1 703 60 60 CYS CA C 61.271 0 1 704 60 60 CYS CB C 27.521 0 1 705 60 60 CYS N N 115.49 0 1 706 61 61 GLY H H 7.984 0 1 707 61 61 GLY HA2 H 4.081 0 2 708 61 61 GLY HA3 H 3.775 0 2 709 61 61 GLY C C 173.671 0 1 710 61 61 GLY CA C 45.256 0 1 711 61 61 GLY N N 107.086 0 1 712 62 62 LEU H H 6.684 0 1 713 62 62 LEU HA H 4.124 0 1 714 62 62 LEU HB2 H 1.646 0 2 715 62 62 LEU HB3 H 0.933 0 2 716 62 62 LEU HG H 1.045 0 1 717 62 62 LEU HD1 H 0.612 0 2 718 62 62 LEU HD2 H -0.152 0 2 719 62 62 LEU C C 175.529 0 1 720 62 62 LEU CA C 54.679 0 1 721 62 62 LEU CB C 42.395 0 1 722 62 62 LEU CG C 27.374 0 1 723 62 62 LEU CD1 C 24.848 0 2 724 62 62 LEU CD2 C 22.373 0 2 725 62 62 LEU N N 118.665 0 1 726 63 63 LYS H H 8.892 0 1 727 63 63 LYS HA H 4.434 0 1 728 63 63 LYS HB2 H 1.755 0 2 729 63 63 LYS HB3 H 1.704 0 2 730 63 63 LYS HG2 H 1.471 0 2 731 63 63 LYS HG3 H 1.343 0 2 732 63 63 LYS HD2 H 1.654 0 2 733 63 63 LYS HD3 H 1.654 0 2 734 63 63 LYS HE2 H 3.037 0 2 735 63 63 LYS HE3 H 3.037 0 2 736 63 63 LYS C C 174.195 0 1 737 63 63 LYS CA C 53.677 0 1 738 63 63 LYS CB C 35.115 0 1 739 63 63 LYS CG C 23.021 0 1 740 63 63 LYS CD C 28.646 0 1 741 63 63 LYS CE C 41.865 0 1 742 63 63 LYS N N 121.425 0 1 743 64 64 ASP H H 8.195 0 1 744 64 64 ASP HA H 4.367 0 1 745 64 64 ASP HB2 H 2.636 0 2 746 64 64 ASP HB3 H 2.614 0 2 747 64 64 ASP C C 177.515 0 1 748 64 64 ASP CA C 56.489 0 1 749 64 64 ASP CB C 41.865 0 1 750 64 64 ASP N N 117.176 0 1 751 65 65 GLY H H 9.128 0 1 752 65 65 GLY HA2 H 4.315 0 2 753 65 65 GLY HA3 H 3.701 0 2 754 65 65 GLY C C 175.071 0 1 755 65 65 GLY CA C 44.958 0 1 756 65 65 GLY N N 113.678 0 1 757 66 66 ASP H H 8.106 0 1 758 66 66 ASP HA H 4.738 0 1 759 66 66 ASP HB2 H 2.811 0 2 760 66 66 ASP HB3 H 2.344 0 2 761 66 66 ASP C C 174.662 0 1 762 66 66 ASP CA C 55.442 0 1 763 66 66 ASP CB C 41.583 0 1 764 66 66 ASP N N 122.208 0 1 765 67 67 GLN H H 8.299 0 1 766 67 67 GLN HA H 5.318 0 1 767 67 67 GLN HB2 H 1.971 0 2 768 67 67 GLN HB3 H 1.825 0 2 769 67 67 GLN HG2 H 2.434 0 2 770 67 67 GLN HG3 H 2.088 0 2 771 67 67 GLN HE21 H 6.871 0 2 772 67 67 GLN HE22 H 7.57 0 2 773 67 67 GLN C C 174.731 0 1 774 67 67 GLN CA C 53.396 0 1 775 67 67 GLN CB C 30.902 0 1 776 67 67 GLN CG C 33.99 0 1 777 67 67 GLN N N 116.867 0 1 778 67 67 GLN NE2 N 111.738 0 1 779 68 68 VAL H H 8.674 0 1 780 68 68 VAL HA H 4.314 0 1 781 68 68 VAL HB H 1.337 0 1 782 68 68 VAL HG1 H 1.059 0 2 783 68 68 VAL HG2 H 0.466 0 2 784 68 68 VAL C C 174.916 0 1 785 68 68 VAL CA C 61.099 0 1 786 68 68 VAL CB C 34.74 0 1 787 68 68 VAL CG1 C 23.017 0 2 788 68 68 VAL CG2 C 22.177 0 2 789 68 68 VAL N N 124.869 0 1 790 69 69 VAL H H 8.528 0 1 791 69 69 VAL HA H 5.133 0 1 792 69 69 VAL HB H 2.132 0 1 793 69 69 VAL HG1 H 1.021 0 2 794 69 69 VAL HG2 H 0.851 0 2 795 69 69 VAL C C 175.568 0 1 796 69 69 VAL CA C 61.552 0 1 797 69 69 VAL CB C 32.95 0 1 798 69 69 VAL CG1 C 22.177 0 2 799 69 69 VAL CG2 C 21.052 0 2 800 69 69 VAL N N 128.348 0 1 801 70 70 PHE H H 8.711 0 1 802 70 70 PHE HA H 6.255 0 1 803 70 70 PHE HB2 H 2.873 0 2 804 70 70 PHE HB3 H 2.769 0 2 805 70 70 PHE HD1 H 7.003 0 3 806 70 70 PHE HD2 H 7.003 0 3 807 70 70 PHE HE1 H 7.169 0 3 808 70 70 PHE HE2 H 7.169 0 3 809 70 70 PHE C C 173.065 0 1 810 70 70 PHE CA C 53.958 0 1 811 70 70 PHE CB C 44.677 0 1 812 70 70 PHE N N 122.699 0 1 813 71 71 MET H H 8.772 0 1 814 71 71 MET HA H 4.678 0 1 815 71 71 MET HB2 H 2.129 0 2 816 71 71 MET HB3 H 1.86 0 2 817 71 71 MET HG2 H 2.458 0 2 818 71 71 MET HG3 H 2.394 0 2 819 71 71 MET HE H 2.022 0 1 820 71 71 MET C C 174.575 0 1 821 71 71 MET CA C 54.062 0 1 822 71 71 MET CB C 36.24 0 1 823 71 71 MET CG C 31.458 0 1 824 71 71 MET CE C 17.105 0 1 825 71 71 MET N N 119.009 0 1 826 72 72 VAL H H 8.657 0 1 827 72 72 VAL HA H 4.834 0 1 828 72 72 VAL HB H 2.033 0 1 829 72 72 VAL HG1 H 1.12 0 2 830 72 72 VAL HG2 H 0.964 0 2 831 72 72 VAL C C 176.503 0 1 832 72 72 VAL CA C 61.223 0 1 833 72 72 VAL CB C 33.753 0 1 834 72 72 VAL CG1 C 21.896 0 2 835 72 72 VAL CG2 C 21.615 0 2 836 72 72 VAL N N 124.132 0 1 837 73 73 SER H H 9.333 0 1 838 73 73 SER HA H 4.635 0 1 839 73 73 SER HB2 H 3.933 0 2 840 73 73 SER HB3 H 3.933 0 2 841 73 73 SER C C 173.851 0 1 842 73 73 SER CA C 57.614 0 1 843 73 73 SER CB C 64.364 0 1 844 73 73 SER N N 124.828 0 1 845 74 74 GLN H H 8.589 0 1 846 74 74 GLN HA H 4.295 0 1 847 74 74 GLN HB2 H 2.097 0 2 848 74 74 GLN HB3 H 1.978 0 2 849 74 74 GLN HG2 H 2.424 0 2 850 74 74 GLN HG3 H 2.424 0 2 851 74 74 GLN HE21 H 6.918 0 2 852 74 74 GLN HE22 H 7.584 0 2 853 74 74 GLN C C 176.22 0 1 854 74 74 GLN CA C 55.68 0 1 855 74 74 GLN CB C 29.771 0 1 856 74 74 GLN CG C 33.708 0 1 857 74 74 GLN N N 121.736 0 1 858 74 74 GLN NE2 N 112.642 0 1 859 75 75 LYS H H 8.543 0 1 860 75 75 LYS HA H 4.202 0 1 861 75 75 LYS HB2 H 1.786 0 2 862 75 75 LYS HB3 H 1.686 0 2 863 75 75 LYS HG2 H 1.427 0 2 864 75 75 LYS HG3 H 1.378 0 2 865 75 75 LYS HD2 H 1.663 0 2 866 75 75 LYS HD3 H 1.663 0 2 867 75 75 LYS HE2 H 2.946 0 2 868 75 75 LYS HE3 H 2.946 0 2 869 75 75 LYS C C 176.357 0 1 870 75 75 LYS CA C 56.878 0 1 871 75 75 LYS CB C 33.146 0 1 872 75 75 LYS CG C 24.99 0 1 873 75 75 LYS CD C 29.209 0 1 874 75 75 LYS CE C 41.865 0 1 875 75 75 LYS N N 123.746 0 1 876 76 76 LYS H H 8.485 0 1 877 76 76 LYS HA H 4.34 0 1 878 76 76 LYS HB2 H 1.824 0 2 879 76 76 LYS HB3 H 1.749 0 2 880 76 76 LYS HG2 H 1.43 0 2 881 76 76 LYS HG3 H 1.43 0 2 882 76 76 LYS HD2 H 1.673 0 2 883 76 76 LYS HD3 H 1.673 0 2 884 76 76 LYS HE2 H 2.988 0 2 885 76 76 LYS HE3 H 2.988 0 2 886 76 76 LYS C C 176.59 0 1 887 76 76 LYS CA C 56.208 0 1 888 76 76 LYS CB C 33.146 0 1 889 76 76 LYS CG C 24.709 0 1 890 76 76 LYS CD C 28.927 0 1 891 76 76 LYS CE C 41.865 0 1 892 76 76 LYS N N 123.767 0 1 893 77 77 SER H H 8.453 0 1 894 77 77 SER HA H 4.479 0 1 895 77 77 SER HB2 H 3.908 0 2 896 77 77 SER HB3 H 3.908 0 2 897 77 77 SER C C 174.701 0 1 898 77 77 SER CA C 58.177 0 1 899 77 77 SER CB C 63.802 0 1 900 77 77 SER N N 117.796 0 1 901 78 78 THR H H 8.157 0 1 902 78 78 THR HA H 4.314 0 1 903 78 78 THR HB H 4.242 0 1 904 78 78 THR HG2 H 1.174 0 1 905 78 78 THR C C 174.043 0 1 906 78 78 THR CA C 61.622 0 1 907 78 78 THR CB C 69.68 0 1 908 78 78 THR CG2 C 21.334 0 1 909 78 78 THR N N 115.324 0 1 910 79 79 ASP H H 8.28 0 1 911 79 79 ASP HA H 4.878 0 1 912 79 79 ASP HB2 H 2.774 0 2 913 79 79 ASP HB3 H 2.574 0 2 914 79 79 ASP C C 175.013 0 1 915 79 79 ASP CA C 52.087 0 1 916 79 79 ASP CB C 41.205 0 1 917 79 79 ASP N N 124.382 0 1 918 80 80 PRO HA H 4.423 0 1 919 80 80 PRO HB2 H 2.3 0 2 920 80 80 PRO HB3 H 1.966 0 2 921 80 80 PRO HG2 H 2.015 0 2 922 80 80 PRO HG3 H 2.015 0 2 923 80 80 PRO HD2 H 3.889 0 2 924 80 80 PRO HD3 H 3.835 0 2 925 80 80 PRO C C 177.067 0 1 926 80 80 PRO CA C 63.802 0 1 927 80 80 PRO CB C 32.021 0 1 928 80 80 PRO CG C 26.959 0 1 929 80 80 PRO CD C 50.583 0 1 930 81 81 ASN H H 8.52 0 1 931 81 81 ASN HA H 4.736 0 1 932 81 81 ASN HB2 H 2.863 0 2 933 81 81 ASN HB3 H 2.789 0 2 934 81 81 ASN HD21 H 6.95 0 2 935 81 81 ASN HD22 H 7.756 0 2 936 81 81 ASN C C 175.519 0 1 937 81 81 ASN CA C 53.396 0 1 938 81 81 ASN CB C 38.771 0 1 939 81 81 ASN N N 117.478 0 1 940 81 81 ASN ND2 N 113.877 0 1 941 82 82 SER H H 8.023 0 1 942 82 82 SER HA H 4.402 0 1 943 82 82 SER HB2 H 3.875 0 2 944 82 82 SER HB3 H 3.875 0 2 945 82 82 SER C C 174.653 0 1 946 82 82 SER CA C 58.739 0 1 947 82 82 SER CB C 63.802 0 1 948 82 82 SER N N 115.818 0 1 949 83 83 SER H H 8.331 0 1 950 83 83 SER HA H 4.491 0 1 951 83 83 SER HB2 H 3.894 0 2 952 83 83 SER HB3 H 3.894 0 2 953 83 83 SER C C 174.662 0 1 954 83 83 SER CA C 58.458 0 1 955 83 83 SER CB C 63.802 0 1 956 83 83 SER N N 117.494 0 1 957 84 84 SER H H 8.283 0 1 958 84 84 SER C C 174.886 0 1 959 84 84 SER CA C 58.461 0 1 960 84 84 SER CB C 63.523 0 1 961 84 84 SER N N 117.712 0 1 962 85 85 VAL H H 8.034 0 1 963 85 85 VAL HA H 4.062 0 1 964 85 85 VAL HB H 2.098 0 1 965 85 85 VAL HG1 H 0.931 0 2 966 85 85 VAL HG2 H 0.938 0 2 967 85 85 VAL C C 176.142 0 1 968 85 85 VAL CA C 62.889 0 1 969 85 85 VAL CB C 32.518 0 1 970 85 85 VAL CG1 C 20.885 0 2 971 85 85 VAL CG2 C 20.483 0 2 972 85 85 VAL N N 121.117 0 1 973 86 86 ASP H H 8.269 0 1 974 86 86 ASP HA H 4.565 0 1 975 86 86 ASP HB2 H 2.713 0 2 976 86 86 ASP HB3 H 2.612 0 2 977 86 86 ASP C C 176.766 0 1 978 86 86 ASP CA C 54.546 0 1 979 86 86 ASP CB C 40.752 0 1 980 86 86 ASP N N 123.029 0 1 981 87 87 LYS H H 8.172 0 1 982 87 87 LYS HA H 4.196 0 1 983 87 87 LYS HB2 H 1.858 0 2 984 87 87 LYS HB3 H 1.773 0 2 985 87 87 LYS HG2 H 1.476 0 2 986 87 87 LYS HG3 H 1.417 0 2 987 87 87 LYS HD2 H 1.664 0 2 988 87 87 LYS HD3 H 1.664 0 2 989 87 87 LYS HE2 H 2.986 0 2 990 87 87 LYS HE3 H 2.986 0 2 991 87 87 LYS C C 177.35 0 1 992 87 87 LYS CA C 57.052 0 1 993 87 87 LYS CB C 32.583 0 1 994 87 87 LYS CG C 24.709 0 1 995 87 87 LYS CD C 28.927 0 1 996 87 87 LYS CE C 41.865 0 1 997 87 87 LYS N N 121.906 0 1 998 88 88 LEU H H 8.101 0 1 999 88 88 LEU HA H 4.261 0 1 1000 88 88 LEU HB2 H 1.713 0 2 1001 88 88 LEU HB3 H 1.592 0 2 1002 88 88 LEU HG H 1.62 0 1 1003 88 88 LEU HD1 H 0.909 0 2 1004 88 88 LEU HD2 H 0.851 0 2 1005 88 88 LEU C C 177.798 0 1 1006 88 88 LEU CA C 55.646 0 1 1007 88 88 LEU CB C 41.583 0 1 1008 88 88 LEU CG C 26.959 0 1 1009 88 88 LEU CD1 C 24.709 0 2 1010 88 88 LEU CD2 C 23.302 0 2 1011 88 88 LEU N N 121.846 0 1 1012 89 89 ALA H H 8.001 0 1 1013 89 89 ALA HA H 4.189 0 1 1014 89 89 ALA HB H 1.395 0 1 1015 89 89 ALA C C 178.382 0 1 1016 89 89 ALA CA C 53.389 0 1 1017 89 89 ALA CB C 18.521 0 1 1018 89 89 ALA N N 123.573 0 1 1019 90 90 ALA H H 8.023 0 1 1020 90 90 ALA HA H 4.232 0 1 1021 90 90 ALA HB H 1.395 0 1 1022 90 90 ALA C C 178.119 0 1 1023 90 90 ALA CA C 52.833 0 1 1024 90 90 ALA CB C 19.084 0 1 1025 90 90 ALA N N 121.852 0 1 1026 91 91 ALA H H 7.95 0 1 1027 91 91 ALA HA H 4.232 0 1 1028 91 91 ALA HB H 1.394 0 1 1029 91 91 ALA C C 178.1 0 1 1030 91 91 ALA CA C 52.552 0 1 1031 91 91 ALA CB C 18.802 0 1 1032 91 91 ALA N N 121.781 0 1 1033 92 92 LEU H H 7.928 0 1 1034 92 92 LEU HA H 4.24 0 1 1035 92 92 LEU HB2 H 1.644 0 2 1036 92 92 LEU HB3 H 1.519 0 2 1037 92 92 LEU HG H 1.641 0 1 1038 92 92 LEU HD1 H 0.889 0 2 1039 92 92 LEU HD2 H 0.835 0 2 1040 92 92 LEU C C 177.584 0 1 1041 92 92 LEU CA C 55.109 0 1 1042 92 92 LEU CB C 42.159 0 1 1043 92 92 LEU CG C 26.676 0 1 1044 92 92 LEU CD1 C 24.987 0 2 1045 92 92 LEU CD2 C 23.298 0 2 1046 92 92 LEU N N 120.154 0 1 1047 93 93 GLU H H 8.061 0 1 1048 93 93 GLU HA H 4.16 0 1 1049 93 93 GLU HB2 H 1.897 0 2 1050 93 93 GLU HB3 H 1.897 0 2 1051 93 93 GLU HG2 H 2.205 0 2 1052 93 93 GLU HG3 H 2.121 0 2 1053 93 93 GLU C C 176.308 0 1 1054 93 93 GLU CA C 56.771 0 1 1055 93 93 GLU CB C 30.052 0 1 1056 93 93 GLU CG C 35.958 0 1 1057 93 93 GLU N N 120.382 0 1 1058 94 94 HIS H H 8.18 0 1 1059 94 94 HIS HA H 4.565 0 1 1060 94 94 HIS HB2 H 3.057 0 2 1061 94 94 HIS HB3 H 2.98 0 2 1062 94 94 HIS C C 174.955 0 1 1063 94 94 HIS CA C 55.927 0 1 1064 94 94 HIS CB C 30.333 0 1 1065 94 94 HIS N N 119.338 0 1 stop_ save_