data_25912 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift of bacterial IscA protein ; _BMRB_accession_number 25912 _BMRB_flat_file_name bmr25912.str _Entry_type original _Submission_date 2015-12-01 _Accession_date 2015-12-01 _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 Pastore Annalisa . . 2 Popovic Matija . . 3 Kelly Geoff . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 "13C chemical shifts" 270 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-01-19 original author 'original release' stop_ _Original_release_date 2016-01-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignment of the difficult protein IscA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26887894 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Popovic Matija . . 2 Kelly Geoff . . 3 Pastore Annalisa . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 227 _Page_last 231 _Year 2016 _Details . loop_ _Keyword 'Iron metabolism' 'Iron sulphur clusters' metalloproteins 'scaffold protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IscA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IscA, 1' $IscA 'IscA, 2' $IscA 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_IscA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MSITLSDSAAARVNTFLANR GKGFGLRLGVRTSGCSGMAY VLEFVDEPTPEDIVFEDKGV KVVVDGKSLQFLDGTQLDFV KEGLNEGFKFTNPNVKDECG CGESFHV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 ILE 4 4 THR 5 5 LEU 6 6 SER 7 7 ASP 8 8 SER 9 9 ALA 10 10 ALA 11 11 ALA 12 12 ARG 13 13 VAL 14 14 ASN 15 15 THR 16 16 PHE 17 17 LEU 18 18 ALA 19 19 ASN 20 20 ARG 21 21 GLY 22 22 LYS 23 23 GLY 24 24 PHE 25 25 GLY 26 26 LEU 27 27 ARG 28 28 LEU 29 29 GLY 30 30 VAL 31 31 ARG 32 32 THR 33 33 SER 34 34 GLY 35 35 CYS 36 36 SER 37 37 GLY 38 38 MET 39 39 ALA 40 40 TYR 41 41 VAL 42 42 LEU 43 43 GLU 44 44 PHE 45 45 VAL 46 46 ASP 47 47 GLU 48 48 PRO 49 49 THR 50 50 PRO 51 51 GLU 52 52 ASP 53 53 ILE 54 54 VAL 55 55 PHE 56 56 GLU 57 57 ASP 58 58 LYS 59 59 GLY 60 60 VAL 61 61 LYS 62 62 VAL 63 63 VAL 64 64 VAL 65 65 ASP 66 66 GLY 67 67 LYS 68 68 SER 69 69 LEU 70 70 GLN 71 71 PHE 72 72 LEU 73 73 ASP 74 74 GLY 75 75 THR 76 76 GLN 77 77 LEU 78 78 ASP 79 79 PHE 80 80 VAL 81 81 LYS 82 82 GLU 83 83 GLY 84 84 LEU 85 85 ASN 86 86 GLU 87 87 GLY 88 88 PHE 89 89 LYS 90 90 PHE 91 91 THR 92 92 ASN 93 93 PRO 94 94 ASN 95 95 VAL 96 96 LYS 97 97 ASP 98 98 GLU 99 99 CYS 100 100 GLY 101 101 CYS 102 102 GLY 103 103 GLU 104 104 SER 105 105 PHE 106 106 HIS 107 107 VAL 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 $IscA enterobacteria 562 Bacteria Eubacteria Escherichia coli 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 $IscA 'recombinant technology' . Escherichia coli . pET30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50-400uM dissolved in aqueous buffer (20mM Tris-HCl 150mM NaCl 5mM TCEP pH 7.5)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IscA . uM 50 400 '[U-99% 13C; U-99% 15N]' Tris-HCl 20 mM . . 'natural abundance' NaCl 150 mM . . 'natural abundance' TCEP 5 mM . . 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . '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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'woth cryoprobe' 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 7.5 . 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 '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'IscA, 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 2 2 SER C C 170.477 0.000 1 2 2 2 SER CA C 57.021 0.000 1 3 2 2 SER CB C 63.442 0.129 1 4 3 3 ILE H H 6.392 0.024 1 5 3 3 ILE C C 174.670 0.000 1 6 3 3 ILE CA C 59.480 0.000 1 7 3 3 ILE CB C 39.503 0.000 1 8 3 3 ILE N N 120.959 0.055 1 9 4 4 THR H H 8.056 0.015 1 10 4 4 THR HA H 4.132 0.030 1 11 4 4 THR HG2 H 0.971 0.001 1 12 4 4 THR C C 172.683 0.000 1 13 4 4 THR CA C 59.131 0.323 1 14 4 4 THR CB C 72.182 0.321 1 15 4 4 THR CG2 C 21.015 0.199 1 16 4 4 THR N N 116.174 0.079 1 17 5 5 LEU H H 9.633 0.015 1 18 5 5 LEU HA H 4.692 0.000 1 19 5 5 LEU HB2 H 1.433 0.000 1 20 5 5 LEU C C 176.483 0.000 1 21 5 5 LEU CA C 54.130 0.102 1 22 5 5 LEU CB C 45.589 0.053 1 23 5 5 LEU N N 122.911 0.095 1 24 6 6 SER H H 8.622 0.010 1 25 6 6 SER HA H 4.649 0.000 1 26 6 6 SER C C 174.769 0.000 1 27 6 6 SER CA C 56.503 0.018 1 28 6 6 SER CB C 65.270 0.092 1 29 6 6 SER N N 115.643 0.068 1 30 7 7 ASP H H 9.052 0.008 1 31 7 7 ASP HA H 4.323 0.029 1 32 7 7 ASP HB2 H 2.662 0.026 1 33 7 7 ASP C C 179.581 0.000 1 34 7 7 ASP CA C 58.205 0.237 1 35 7 7 ASP CB C 39.773 0.316 1 36 7 7 ASP N N 121.015 0.054 1 37 8 8 SER H H 8.846 0.009 1 38 8 8 SER HA H 4.334 0.000 1 39 8 8 SER HB2 H 4.100 0.000 1 40 8 8 SER C C 177.594 0.000 1 41 8 8 SER CA C 60.977 0.000 1 42 8 8 SER CB C 62.626 0.000 1 43 8 8 SER N N 115.516 0.062 1 44 9 9 ALA H H 8.303 0.014 1 45 9 9 ALA HA H 3.961 0.020 1 46 9 9 ALA HB H 1.408 0.024 1 47 9 9 ALA C C 178.518 0.000 1 48 9 9 ALA CA C 55.251 0.200 1 49 9 9 ALA CB C 17.929 0.183 1 50 9 9 ALA N N 126.501 0.109 1 51 10 10 ALA H H 8.709 0.011 1 52 10 10 ALA HA H 3.843 0.022 1 53 10 10 ALA HB H 1.448 0.019 1 54 10 10 ALA C C 178.700 0.000 1 55 10 10 ALA CA C 55.460 0.221 1 56 10 10 ALA CB C 17.845 0.290 1 57 10 10 ALA N N 120.325 0.059 1 58 11 11 ALA H H 7.937 0.011 1 59 11 11 ALA HA H 4.172 0.000 1 60 11 11 ALA HB H 1.465 0.014 1 61 11 11 ALA C C 180.587 0.000 1 62 11 11 ALA CA C 54.832 0.265 1 63 11 11 ALA CB C 17.385 0.246 1 64 11 11 ALA N N 118.726 0.043 1 65 12 12 ARG H H 7.538 0.016 1 66 12 12 ARG HA H 3.871 0.000 1 67 12 12 ARG C C 178.609 0.000 1 68 12 12 ARG CA C 57.731 0.000 1 69 12 12 ARG CB C 29.451 0.000 1 70 12 12 ARG N N 118.922 0.088 1 71 13 13 VAL H H 8.480 0.011 1 72 13 13 VAL HA H 3.680 0.000 1 73 13 13 VAL C C 177.587 0.000 1 74 13 13 VAL CA C 67.723 0.000 1 75 13 13 VAL CB C 31.340 0.000 1 76 13 13 VAL N N 118.991 0.156 1 77 14 14 ASN H H 8.541 0.010 1 78 14 14 ASN HA H 4.512 0.024 1 79 14 14 ASN HB2 H 2.852 0.004 2 80 14 14 ASN HB3 H 2.650 0.003 2 81 14 14 ASN C C 178.907 0.000 1 82 14 14 ASN CA C 56.758 0.021 1 83 14 14 ASN CB C 37.667 0.248 1 84 14 14 ASN N N 117.883 0.068 1 85 14 14 ASN ND2 N 111.008 0.118 1 86 15 15 THR H H 8.084 0.026 1 87 15 15 THR HA H 4.146 0.002 1 88 15 15 THR HB H 3.951 0.002 1 89 15 15 THR HG2 H 1.131 0.005 1 90 15 15 THR C C 175.962 0.000 1 91 15 15 THR CA C 66.933 0.180 1 92 15 15 THR CB C 68.890 0.064 1 93 15 15 THR CG2 C 21.015 0.000 1 94 15 15 THR N N 118.177 0.094 1 95 16 16 PHE H H 8.156 0.010 1 96 16 16 PHE HA H 4.421 0.001 1 97 16 16 PHE C C 178.485 0.000 1 98 16 16 PHE CA C 60.729 0.000 1 99 16 16 PHE CB C 39.215 0.000 1 100 16 16 PHE N N 122.130 0.146 1 101 17 17 LEU H H 8.749 0.015 1 102 17 17 LEU C C 179.592 0.000 1 103 17 17 LEU CA C 57.981 0.000 1 104 17 17 LEU CB C 41.397 0.000 1 105 17 17 LEU N N 120.254 0.106 1 106 18 18 ALA H H 8.093 0.010 1 107 18 18 ALA HA H 4.111 0.005 1 108 18 18 ALA HB H 1.438 0.035 1 109 18 18 ALA C C 180.392 0.000 1 110 18 18 ALA CA C 54.821 0.277 1 111 18 18 ALA CB C 17.332 0.148 1 112 18 18 ALA N N 123.341 0.132 1 113 19 19 ASN H H 8.012 0.012 1 114 19 19 ASN HA H 4.447 0.000 1 115 19 19 ASN HD21 H 6.900 0.011 1 116 19 19 ASN C C 176.592 0.000 1 117 19 19 ASN CA C 54.992 0.000 1 118 19 19 ASN CB C 38.221 0.000 1 119 19 19 ASN N N 116.196 0.049 1 120 19 19 ASN ND2 N 111.652 0.335 1 121 20 20 ARG H H 7.897 0.009 1 122 20 20 ARG C C 177.643 0.000 1 123 20 20 ARG CA C 57.981 0.000 1 124 20 20 ARG CB C 30.750 0.000 1 125 20 20 ARG N N 120.401 0.120 1 126 21 21 GLY H H 7.761 0.013 1 127 21 21 GLY HA2 H 4.119 0.000 2 128 21 21 GLY HA3 H 3.679 0.000 2 129 21 21 GLY C C 172.672 0.000 1 130 21 21 GLY CA C 45.484 0.000 1 131 21 21 GLY N N 106.091 0.169 1 132 22 22 LYS H H 7.492 0.022 1 133 22 22 LYS HA H 4.539 0.000 1 134 22 22 LYS C C 175.059 0.000 1 135 22 22 LYS CA C 55.183 0.000 1 136 22 22 LYS CB C 33.847 0.000 1 137 22 22 LYS N N 115.363 0.099 1 138 23 23 GLY H H 8.508 0.012 1 139 23 23 GLY C C 172.164 0.000 1 140 23 23 GLY CA C 44.983 0.000 1 141 23 23 GLY N N 108.379 0.087 1 142 24 24 PHE H H 9.064 0.017 1 143 24 24 PHE HA H 4.882 0.000 1 144 24 24 PHE C C 176.142 0.000 1 145 24 24 PHE CA C 59.247 0.000 1 146 24 24 PHE CB C 41.310 0.000 1 147 24 24 PHE N N 122.861 0.211 1 148 25 25 GLY H H 7.683 0.009 1 149 25 25 GLY HA2 H 4.088 0.000 2 150 25 25 GLY HA3 H 4.255 0.000 2 151 25 25 GLY C C 170.477 0.000 1 152 25 25 GLY CA C 46.109 0.000 1 153 25 25 GLY N N 102.653 0.094 1 154 26 26 LEU H H 8.837 0.021 1 155 26 26 LEU HA H 4.924 0.000 1 156 26 26 LEU C C 174.442 0.000 1 157 26 26 LEU CA C 53.227 0.000 1 158 26 26 LEU CB C 46.351 0.000 1 159 26 26 LEU N N 123.841 0.055 1 160 27 27 ARG H H 9.576 0.013 1 161 27 27 ARG HA H 4.885 0.000 1 162 27 27 ARG C C 174.970 0.000 1 163 27 27 ARG CA C 54.731 0.000 1 164 27 27 ARG CB C 31.351 0.000 1 165 27 27 ARG N N 125.388 0.094 1 166 28 28 LEU H H 8.041 0.010 1 167 28 28 LEU HA H 5.402 0.000 1 168 28 28 LEU C C 175.797 0.000 1 169 28 28 LEU CA C 52.736 0.000 1 170 28 28 LEU CB C 45.111 0.000 1 171 28 28 LEU N N 126.113 0.195 1 172 29 29 GLY H H 8.834 0.009 1 173 29 29 GLY HA2 H 3.823 0.000 1 174 29 29 GLY C C 171.842 0.000 1 175 29 29 GLY CA C 43.983 0.000 1 176 29 29 GLY N N 111.089 0.176 1 177 30 30 VAL H H 8.255 0.009 1 178 30 30 VAL HG1 H 0.645 0.006 1 179 30 30 VAL C C 174.908 0.000 1 180 30 30 VAL CA C 59.601 0.000 1 181 30 30 VAL CB C 35.457 0.000 1 182 30 30 VAL N N 113.540 0.063 1 183 31 31 ARG C C 177.986 0.000 1 184 32 32 THR H H 8.426 0.010 1 185 32 32 THR C C 174.185 0.000 1 186 32 32 THR CA C 61.723 0.000 1 187 32 32 THR N N 115.880 0.181 1 188 33 33 SER H H 8.014 0.009 1 189 33 33 SER CA C 57.004 0.005 1 190 33 33 SER CB C 64.175 0.000 1 191 33 33 SER N N 118.028 0.056 1 192 37 37 GLY CA C 45.485 0.000 1 193 38 38 MET H H 8.109 0.025 1 194 38 38 MET C C 175.730 0.000 1 195 38 38 MET CA C 54.978 0.000 1 196 38 38 MET N N 121.149 0.078 1 197 39 39 ALA H H 8.314 0.008 1 198 39 39 ALA C C 175.807 0.000 1 199 39 39 ALA CA C 50.321 0.164 1 200 39 39 ALA CB C 21.413 0.000 1 201 39 39 ALA N N 125.022 0.086 1 202 40 40 TYR H H 8.114 0.020 1 203 40 40 TYR C C 175.786 0.000 1 204 40 40 TYR CA C 57.992 0.032 1 205 40 40 TYR CB C 40.090 0.000 1 206 40 40 TYR N N 119.127 0.054 1 207 41 41 VAL H H 8.392 0.007 1 208 41 41 VAL C C 173.799 0.000 1 209 41 41 VAL CA C 61.353 0.000 1 210 41 41 VAL CB C 35.093 0.047 1 211 41 41 VAL N N 121.220 0.072 1 212 42 42 LEU H H 8.205 0.031 1 213 42 42 LEU C C 175.786 0.000 1 214 42 42 LEU CA C 53.912 0.000 1 215 42 42 LEU CB C 45.075 0.000 1 216 42 42 LEU N N 126.526 0.079 1 217 43 43 GLU H H 8.403 0.011 1 218 43 43 GLU C C 174.494 0.000 1 219 43 43 GLU CA C 54.498 0.020 1 220 43 43 GLU CB C 34.475 0.033 1 221 43 43 GLU N N 120.800 0.136 1 222 44 44 PHE H H 8.916 0.018 1 223 44 44 PHE C C 175.447 0.000 1 224 44 44 PHE CA C 59.499 0.029 1 225 44 44 PHE CB C 40.102 0.044 1 226 44 44 PHE N N 121.013 0.217 1 227 45 45 VAL H H 8.492 0.013 1 228 45 45 VAL CA C 59.474 0.078 1 229 45 45 VAL CB C 35.154 0.000 1 230 45 45 VAL N N 116.446 0.236 1 231 48 48 PRO C C 175.649 0.000 1 232 48 48 PRO CA C 62.037 0.000 1 233 48 48 PRO CB C 31.882 0.000 1 234 49 49 THR H H 9.738 0.020 1 235 49 49 THR HA H 4.796 0.000 1 236 49 49 THR HB H 4.570 0.004 1 237 49 49 THR HG2 H 1.246 0.000 1 238 49 49 THR HG2 H 1.192 0.003 1 239 49 49 THR HG2 H 1.246 0.000 1 240 49 49 THR C C 175.606 0.000 1 241 49 49 THR CA C 61.983 0.000 1 242 49 49 THR CB C 68.860 0.025 1 243 49 49 THR CG2 C 20.483 0.050 1 244 49 49 THR N N 115.623 0.208 1 245 50 50 PRO C C 177.010 0.000 1 246 50 50 PRO CA C 64.725 0.000 1 247 50 50 PRO CB C 31.903 0.000 1 248 51 51 GLU H H 7.583 0.008 1 249 51 51 GLU C C 176.356 0.000 1 250 51 51 GLU CA C 56.483 0.000 1 251 51 51 GLU CB C 30.098 0.000 1 252 51 51 GLU N N 113.976 0.046 1 253 52 52 ASP H H 7.467 0.009 1 254 52 52 ASP C C 175.957 0.000 1 255 52 52 ASP CA C 54.982 0.000 1 256 52 52 ASP CB C 43.274 0.000 1 257 52 52 ASP N N 120.926 0.073 1 258 53 53 ILE H H 9.224 0.009 1 259 53 53 ILE HA H 4.085 0.003 1 260 53 53 ILE HB H 1.743 0.003 1 261 53 53 ILE HG12 H 1.386 0.005 1 262 53 53 ILE HG2 H 0.387 0.004 1 263 53 53 ILE HD1 H 0.812 0.003 1 264 53 53 ILE C C 174.082 0.000 1 265 53 53 ILE CA C 60.231 0.082 1 266 53 53 ILE CB C 38.691 0.192 1 267 53 53 ILE CG1 C 28.207 0.048 1 268 53 53 ILE CG2 C 18.269 0.077 1 269 53 53 ILE CD1 C 12.337 0.042 1 270 53 53 ILE N N 124.582 0.073 1 271 54 54 VAL H H 8.034 0.009 1 272 54 54 VAL C C 175.786 0.000 1 273 54 54 VAL CA C 61.478 0.000 1 274 54 54 VAL CB C 33.250 0.000 1 275 54 54 VAL N N 124.818 0.054 1 276 55 55 PHE H H 9.576 0.008 1 277 55 55 PHE C C 173.899 0.000 1 278 55 55 PHE CA C 56.231 0.000 1 279 55 55 PHE CB C 41.983 0.000 1 280 55 55 PHE N N 128.255 0.070 1 281 56 56 GLU H H 8.651 0.008 1 282 56 56 GLU C C 175.769 0.000 1 283 56 56 GLU CA C 54.982 0.000 1 284 56 56 GLU CB C 32.636 0.000 1 285 56 56 GLU N N 120.300 0.048 1 286 57 57 ASP H H 8.807 0.014 1 287 57 57 ASP C C 174.882 0.000 1 288 57 57 ASP CA C 55.482 0.000 1 289 57 57 ASP CB C 45.116 0.000 1 290 57 57 ASP N N 125.091 0.065 1 291 58 58 LYS H H 8.805 0.008 1 292 58 58 LYS C C 176.134 0.000 1 293 58 58 LYS CA C 57.481 0.000 1 294 58 58 LYS CB C 30.099 0.000 1 295 58 58 LYS N N 121.135 0.060 1 296 59 59 GLY H H 8.705 0.007 1 297 59 59 GLY C C 173.975 0.000 1 298 59 59 GLY CA C 45.235 0.000 1 299 59 59 GLY N N 103.741 0.047 1 300 60 60 VAL H H 8.130 0.008 1 301 60 60 VAL C C 174.401 0.000 1 302 60 60 VAL CA C 61.231 0.000 1 303 60 60 VAL CB C 33.240 0.000 1 304 60 60 VAL N N 123.676 0.110 1 305 61 61 LYS H H 8.777 0.008 1 306 61 61 LYS C C 174.760 0.000 1 307 61 61 LYS CA C 55.224 0.000 1 308 61 61 LYS CB C 32.577 0.000 1 309 61 61 LYS N N 125.082 0.102 1 310 62 62 VAL H H 9.037 0.014 1 311 62 62 VAL C C 174.260 0.000 1 312 62 62 VAL CA C 60.485 0.000 1 313 62 62 VAL CB C 33.853 0.000 1 314 62 62 VAL N N 124.260 0.068 1 315 63 63 VAL H H 9.401 0.032 1 316 63 63 VAL C C 174.437 0.000 1 317 63 63 VAL CA C 60.510 0.000 1 318 63 63 VAL CB C 33.841 0.000 1 319 63 63 VAL N N 126.026 0.102 1 320 64 64 VAL H H 8.945 0.009 1 321 64 64 VAL C C 174.585 0.000 1 322 64 64 VAL CA C 60.077 0.000 1 323 64 64 VAL CB C 36.327 0.000 1 324 64 64 VAL N N 123.357 0.098 1 325 65 65 ASP H H 9.041 0.015 1 326 65 65 ASP C C 178.376 0.000 1 327 65 65 ASP CA C 55.055 0.000 1 328 65 65 ASP CB C 42.601 0.000 1 329 65 65 ASP N N 126.862 0.165 1 330 66 66 GLY H H 8.578 0.011 1 331 66 66 GLY HA2 H 3.789 0.000 2 332 66 66 GLY HA3 H 4.172 0.000 2 333 66 66 GLY C C 176.470 0.000 1 334 66 66 GLY CA C 48.143 0.000 1 335 66 66 GLY N N 111.253 0.121 1 336 67 67 LYS H H 8.412 0.013 1 337 67 67 LYS C C 178.527 0.000 1 338 67 67 LYS CA C 58.717 0.000 1 339 67 67 LYS CB C 31.319 0.000 1 340 67 67 LYS N N 120.030 0.052 1 341 68 68 SER H H 8.303 0.014 1 342 68 68 SER C C 175.447 0.000 1 343 68 68 SER CA C 60.164 0.000 1 344 68 68 SER CB C 63.894 0.000 1 345 68 68 SER N N 114.963 0.105 1 346 69 69 LEU H H 7.690 0.011 1 347 69 69 LEU C C 177.659 0.000 1 348 69 69 LEU CA C 58.677 0.000 1 349 69 69 LEU CB C 41.945 0.000 1 350 69 69 LEU N N 122.953 0.061 1 351 70 70 GLN H H 8.308 0.016 1 352 70 70 GLN C C 176.660 0.000 1 353 70 70 GLN CA C 58.482 0.000 1 354 70 70 GLN CB C 27.598 0.000 1 355 70 70 GLN N N 115.636 0.225 1 356 71 71 PHE H H 7.292 0.009 1 357 71 71 PHE C C 175.591 0.000 1 358 71 71 PHE CA C 58.425 0.000 1 359 71 71 PHE CB C 40.697 0.000 1 360 71 71 PHE N N 115.397 0.038 1 361 72 72 LEU H H 7.531 0.017 1 362 72 72 LEU C C 177.940 0.000 1 363 72 72 LEU CA C 54.499 0.000 1 364 72 72 LEU CB C 46.431 0.000 1 365 72 72 LEU N N 115.369 0.134 1 366 73 73 ASP H H 8.467 0.017 1 367 73 73 ASP HA H 4.127 0.002 1 368 73 73 ASP HB2 H 2.546 0.003 2 369 73 73 ASP HB3 H 2.652 0.003 2 370 73 73 ASP C C 176.786 0.000 1 371 73 73 ASP CA C 57.107 0.135 1 372 73 73 ASP CB C 39.440 0.176 1 373 73 73 ASP N N 122.035 0.049 1 374 74 74 GLY H H 8.068 0.059 1 375 74 74 GLY C C 174.954 0.000 1 376 74 74 GLY CA C 44.860 0.000 1 377 74 74 GLY N N 114.120 0.126 1 378 75 75 THR H H 7.871 0.015 1 379 75 75 THR C C 172.588 0.000 1 380 75 75 THR CA C 65.172 0.000 1 381 75 75 THR CB C 69.555 0.000 1 382 75 75 THR N N 118.603 0.126 1 383 76 76 GLN H H 8.523 0.010 1 384 76 76 GLN C C 175.015 0.058 1 385 76 76 GLN CA C 53.730 0.000 1 386 76 76 GLN CB C 31.699 0.000 1 387 76 76 GLN N N 123.947 0.058 1 388 77 77 LEU H H 9.033 0.011 1 389 77 77 LEU C C 173.953 0.000 1 390 77 77 LEU CA C 53.992 0.000 1 391 77 77 LEU CB C 43.920 0.000 1 392 77 77 LEU N N 128.661 0.081 1 393 78 78 ASP H H 9.014 0.009 1 394 78 78 ASP C C 174.777 0.000 1 395 78 78 ASP CA C 50.753 0.000 1 396 78 78 ASP CB C 44.715 0.294 1 397 78 78 ASP N N 125.106 0.103 1 398 79 79 PHE H H 8.905 0.004 1 399 79 79 PHE CA C 58.208 0.000 1 400 79 79 PHE CB C 41.416 0.000 1 401 79 79 PHE N N 123.385 0.111 1 402 80 80 VAL H H 7.995 0.014 1 403 80 80 VAL CA C 60.483 0.000 1 404 80 80 VAL N N 126.690 0.177 1 405 82 82 GLU H H 8.280 0.013 1 406 82 82 GLU C C 176.811 0.000 1 407 82 82 GLU CA C 54.453 0.034 1 408 82 82 GLU N N 121.274 0.100 1 409 83 83 GLY H H 8.374 0.005 1 410 83 83 GLY CA C 45.455 0.000 1 411 83 83 GLY N N 109.719 0.198 1 412 86 86 GLU C C 175.447 0.000 1 413 86 86 GLU CA C 54.982 0.000 1 414 86 86 GLU CB C 31.857 0.000 1 415 87 87 GLY H H 7.708 0.018 1 416 87 87 GLY C C 172.254 0.000 1 417 87 87 GLY CA C 45.052 0.069 1 418 87 87 GLY N N 109.183 0.125 1 419 88 88 PHE H H 8.757 0.024 1 420 88 88 PHE C C 175.730 0.000 1 421 88 88 PHE CA C 58.969 0.000 1 422 88 88 PHE CB C 40.772 0.000 1 423 88 88 PHE N N 118.069 0.049 1 424 89 89 LYS H H 8.437 0.011 1 425 89 89 LYS CA C 54.488 0.015 1 426 89 89 LYS CB C 36.408 0.000 1 427 89 89 LYS N N 120.944 0.079 1 428 90 90 PHE C C 175.794 0.000 1 429 90 90 PHE CA C 56.899 0.000 1 430 91 91 THR H H 8.704 0.010 1 431 91 91 THR HA H 4.528 0.006 1 432 91 91 THR HB H 4.103 0.015 1 433 91 91 THR HG2 H 1.145 0.000 1 434 91 91 THR CA C 61.853 0.062 1 435 91 91 THR CB C 70.071 0.044 1 436 91 91 THR N N 119.691 0.068 1 437 93 93 PRO C C 176.631 0.000 1 438 93 93 PRO CA C 63.875 0.004 1 439 93 93 PRO CB C 31.969 0.000 1 440 94 94 ASN H H 8.297 0.012 1 441 94 94 ASN C C 174.736 0.000 1 442 94 94 ASN CA C 54.134 0.000 1 443 94 94 ASN CB C 39.443 0.000 1 444 94 94 ASN N N 115.677 0.097 1 445 95 95 VAL H H 7.445 0.014 1 446 95 95 VAL C C 175.270 0.000 1 447 95 95 VAL CA C 61.736 0.000 1 448 95 95 VAL CB C 33.241 0.000 1 449 95 95 VAL N N 118.717 0.167 1 450 96 96 LYS H H 8.474 0.022 1 451 96 96 LYS C C 176.279 0.000 1 452 96 96 LYS CA C 56.293 0.000 1 453 96 96 LYS CB C 33.236 0.000 1 454 96 96 LYS N N 125.428 0.163 1 455 97 97 ASP H H 8.378 0.011 1 456 97 97 ASP C C 176.120 0.000 1 457 97 97 ASP CA C 54.269 0.000 1 458 97 97 ASP CB C 41.354 0.000 1 459 97 97 ASP N N 122.326 0.152 1 460 98 98 GLU H H 8.564 0.016 1 461 98 98 GLU C C 176.639 0.000 1 462 98 98 GLU CA C 56.988 0.000 1 463 98 98 GLU CB C 30.108 0.000 1 464 98 98 GLU N N 121.583 0.054 1 465 99 99 CYS H H 8.450 0.010 1 466 99 99 CYS C C 175.107 0.000 1 467 99 99 CYS CA C 58.842 0.000 1 468 99 99 CYS CB C 28.259 0.000 1 469 99 99 CYS N N 119.945 0.094 1 470 100 100 GLY H H 8.524 0.010 1 471 100 100 GLY C C 174.076 0.000 1 472 100 100 GLY CA C 45.467 0.000 1 473 100 100 GLY N N 111.110 0.056 1 474 101 101 CYS H H 8.449 0.012 1 475 101 101 CYS C C 175.260 0.000 1 476 101 101 CYS CA C 58.735 0.000 1 477 101 101 CYS CB C 28.241 0.000 1 478 101 101 CYS N N 118.794 0.099 1 479 102 102 GLY H H 8.666 0.015 1 480 102 102 GLY C C 173.904 0.000 1 481 102 102 GLY CA C 45.485 0.000 1 482 102 102 GLY N N 111.822 0.076 1 483 103 103 GLU H H 8.308 0.010 1 484 103 103 GLU C C 176.311 0.000 1 485 103 103 GLU CA C 56.487 0.000 1 486 103 103 GLU CB C 30.694 0.000 1 487 103 103 GLU N N 120.845 0.040 1 488 104 104 SER H H 8.322 0.009 1 489 104 104 SER C C 173.772 0.001 1 490 104 104 SER CA C 58.242 0.000 1 491 104 104 SER CB C 63.878 0.000 1 492 104 104 SER N N 116.615 0.064 1 493 105 105 PHE H H 8.361 0.016 1 494 105 105 PHE C C 174.750 0.000 1 495 105 105 PHE CA C 57.521 0.123 1 496 105 105 PHE CB C 40.064 0.000 1 497 105 105 PHE N N 121.753 0.094 1 498 106 106 HIS H H 8.139 0.007 1 499 106 106 HIS C C 173.618 0.000 1 500 106 106 HIS CA C 55.749 0.000 1 501 106 106 HIS CB C 30.704 0.014 1 502 106 106 HIS N N 121.519 0.098 1 503 107 107 VAL H H 7.780 0.032 1 504 107 107 VAL C C 180.913 0.000 1 505 107 107 VAL CA C 63.728 0.000 1 506 107 107 VAL CB C 33.245 0.000 1 507 107 107 VAL N N 125.141 0.071 1 stop_ save_