data_30611 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of YfiD ; _BMRB_accession_number 30611 _BMRB_flat_file_name bmr30611.str _Entry_type original _Submission_date 2019-05-10 _Accession_date 2019-05-10 _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 Bowman S. E.J. . 2 Drennan C. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 293 "13C chemical shifts" 76 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-05 original BMRB . stop_ _Original_release_date 2019-07-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and biochemical characterization of a spare part protein that restores activity to an oxygen-damaged glycyl radical enzyme. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31250200 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bowman S. E.J. . 2 Backman L. R.F. . 3 Bjork R. E. . 4 Andorfer M. C. . 5 Yori S. . . 6 Caruso A. . . 7 Stultz C. M. . 8 Drennan C. L. . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_volume . _Journal_issue . _Journal_ASTM JJBCFA _Journal_ISSN 1432-1327 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Autonomous glycyl radical cofactor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14286.153 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MITGIQITKAANDDLLNSFW LLDSEKGEARCIVAKAGFAE DEVVAVSKLGDIEYREVPVE VKPEVRVEGGQHLNVNVLRR ETLEDAVKHPEKYPQLTIRV SGYAVRFNSLTPEQQRDVIA RTFTESL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 THR 4 GLY 5 ILE 6 GLN 7 ILE 8 THR 9 LYS 10 ALA 11 ALA 12 ASN 13 ASP 14 ASP 15 LEU 16 LEU 17 ASN 18 SER 19 PHE 20 TRP 21 LEU 22 LEU 23 ASP 24 SER 25 GLU 26 LYS 27 GLY 28 GLU 29 ALA 30 ARG 31 CYS 32 ILE 33 VAL 34 ALA 35 LYS 36 ALA 37 GLY 38 PHE 39 ALA 40 GLU 41 ASP 42 GLU 43 VAL 44 VAL 45 ALA 46 VAL 47 SER 48 LYS 49 LEU 50 GLY 51 ASP 52 ILE 53 GLU 54 TYR 55 ARG 56 GLU 57 VAL 58 PRO 59 VAL 60 GLU 61 VAL 62 LYS 63 PRO 64 GLU 65 VAL 66 ARG 67 VAL 68 GLU 69 GLY 70 GLY 71 GLN 72 HIS 73 LEU 74 ASN 75 VAL 76 ASN 77 VAL 78 LEU 79 ARG 80 ARG 81 GLU 82 THR 83 LEU 84 GLU 85 ASP 86 ALA 87 VAL 88 LYS 89 HIS 90 PRO 91 GLU 92 LYS 93 TYR 94 PRO 95 GLN 96 LEU 97 THR 98 ILE 99 ARG 100 VAL 101 SER 102 GLY 103 TYR 104 ALA 105 VAL 106 ARG 107 PHE 108 ASN 109 SER 110 LEU 111 THR 112 PRO 113 GLU 114 GLN 115 GLN 116 ARG 117 ASP 118 VAL 119 ILE 120 ALA 121 ARG 122 THR 123 PHE 124 THR 125 GLU 126 SER 127 LEU 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 _Gene_mnemonic $entity_1 'E. coli' 562 Bacteria . Escherichia coli YfiD stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . Escherichia coli . 'T7 Express' p-CAL-n-EK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM [U-15N] YfiD, 18 mM HEPES, 2.7 mM ammonium sulfate, 10 % v/v D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM [U-15N] HEPES 18 mM 'natural abundance' 'ammonium sulfate' 2.7 mM 'natural abundance' D2O 10 '% v/v' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.3 mM [U-100% 13C; U-100% 15N] YfiD, 18 mM HEPES, 2.7 mM ammonium sulfate, 10 % v/v D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM '[U-100% 13C; U-100% 15N]' HEPES 18 mM 'natural abundance' 'ammonium sulfate' 2.7 mM 'natural abundance' D2O 10 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'cryogenic triple resonance probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer FBML _Model 'CMR 600 E' _Field_strength 600 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 2.7 . mM pH 7.2 . pH pressure 760 . mmHg temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal indirect . . . 1.0 water N 15 protons ppm 4.773 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 68 68 GLU H H 9.333 0.02 1 2 68 68 GLU HA H 4.130 0.02 1 3 68 68 GLU HB2 H 2.055 0.02 2 4 68 68 GLU HB3 H 2.000 0.02 2 5 68 68 GLU HG2 H 2.277 0.02 2 6 68 68 GLU HG3 H 2.230 0.02 2 7 68 68 GLU CA C 55.800 0.20 1 8 68 68 GLU CB C 29.300 0.20 1 9 68 68 GLU N N 126.328 0.20 1 10 69 69 GLY H H 8.243 0.02 1 11 69 69 GLY HA2 H 3.980 0.02 2 12 69 69 GLY HA3 H 3.950 0.02 2 13 69 69 GLY CA C 45.500 0.20 1 14 69 69 GLY N N 105.568 0.20 1 15 70 70 GLY H H 8.232 0.02 1 16 70 70 GLY HA2 H 3.972 0.02 2 17 70 70 GLY HA3 H 3.943 0.02 2 18 70 70 GLY CA C 45.601 0.02 1 19 70 70 GLY N N 108.003 0.02 1 20 71 71 GLN H H 7.752 0.02 1 21 71 71 GLN HA H 4.040 0.02 1 22 71 71 GLN HB2 H 1.988 0.02 2 23 71 71 GLN HB3 H 2.010 0.02 2 24 71 71 GLN HG2 H 2.420 0.02 2 25 71 71 GLN HG3 H 2.430 0.02 2 26 71 71 GLN N N 114.185 0.20 1 27 72 72 HIS H H 7.703 0.02 1 28 72 72 HIS HA H 4.730 0.02 1 29 72 72 HIS HB2 H 2.280 0.02 2 30 72 72 HIS HB3 H 3.110 0.02 2 31 72 72 HIS N N 120.643 0.20 1 32 73 73 LEU H H 8.073 0.02 1 33 73 73 LEU HA H 4.320 0.02 1 34 73 73 LEU HB2 H 1.610 0.02 2 35 73 73 LEU HB3 H 1.620 0.02 2 36 73 73 LEU HG H 1.530 0.02 1 37 73 73 LEU HD1 H 0.820 0.02 2 38 73 73 LEU HD2 H 0.880 0.02 2 39 73 73 LEU CA C 51.900 0.20 1 40 73 73 LEU CB C 38.400 0.20 1 41 73 73 LEU N N 120.388 0.20 1 42 74 74 ASN H H 7.297 0.02 1 43 74 74 ASN HA H 4.700 0.02 1 44 74 74 ASN HB2 H 2.840 0.02 2 45 74 74 ASN HB3 H 2.800 0.02 2 46 74 74 ASN CA C 51.400 0.20 1 47 74 74 ASN CB C 38.400 0.20 1 48 74 74 ASN N N 116.791 0.20 1 49 75 75 VAL H H 8.266 0.02 1 50 75 75 VAL HA H 4.711 0.02 1 51 75 75 VAL HB H 1.910 0.02 1 52 75 75 VAL HG1 H 0.920 0.02 2 53 75 75 VAL HG2 H 0.900 0.02 2 54 75 75 VAL CA C 64.900 0.20 1 55 75 75 VAL N N 108.477 0.20 1 56 76 76 ASN H H 7.536 0.02 1 57 76 76 ASN HA H 4.670 0.02 1 58 76 76 ASN HB2 H 3.700 0.02 2 59 76 76 ASN HB3 H 2.670 0.02 2 60 76 76 ASN CA C 52.00 0.20 1 61 76 76 ASN CB C 37.00 0.20 1 62 76 76 ASN N N 113.920 0.20 1 63 77 77 VAL H H 8.580 0.02 1 64 77 77 VAL HA H 3.210 0.02 1 65 77 77 VAL HB H 3.210 0.02 1 66 77 77 VAL HG1 H 0.930 0.02 2 67 77 77 VAL HG2 H 0.940 0.02 2 68 77 77 VAL CA C 61.945 0.20 1 69 77 77 VAL N N 116.462 0.20 1 70 78 78 LEU H H 8.265 0.02 1 71 78 78 LEU HA H 4.310 0.02 1 72 78 78 LEU HB2 H 1.160 0.02 2 73 78 78 LEU HB3 H 1.580 0.02 2 74 78 78 LEU HG H 1.620 0.02 1 75 78 78 LEU HD1 H 0.820 0.02 2 76 78 78 LEU HD2 H 0.880 0.02 2 77 78 78 LEU CA C 52.500 0.20 1 78 78 78 LEU N N 121.986 0.20 1 79 79 79 ARG H H 7.919 0.02 1 80 79 79 ARG HA H 4.350 0.02 1 81 79 79 ARG HB2 H 1.920 0.02 2 82 79 79 ARG HB3 H 1.940 0.02 2 83 79 79 ARG HG2 H 1.590 0.02 2 84 79 79 ARG HG3 H 1.610 0.02 2 85 79 79 ARG HD2 H 3.170 0.02 2 86 79 79 ARG HD3 H 3.220 0.02 2 87 79 79 ARG CA C 51.600 0.20 1 88 79 79 ARG N N 130.158 0.20 1 89 80 80 ARG H H 7.704 0.20 1 90 80 80 ARG HA H 4.650 0.20 1 91 80 80 ARG HB2 H 1.920 0.20 2 92 80 80 ARG HB3 H 1.200 0.20 2 93 80 80 ARG HG2 H 1.200 0.20 1 94 80 80 ARG HG3 H 1.200 0.20 1 95 80 80 ARG HD2 H 3.172 0.20 2 96 80 80 ARG HD3 H 3.211 0.20 2 97 80 80 ARG CA C 56.600 0.20 1 98 80 80 ARG CB C 29.300 0.20 1 99 80 80 ARG N N 119.448 0.20 1 100 81 81 GLU H H 8.835 0.02 1 101 81 81 GLU CA C 58.800 0.20 1 102 81 81 GLU N N 122.885 0.20 1 103 82 82 THR H H 8.535 0.02 1 104 82 82 THR HA H 4.730 0.02 1 105 82 82 THR HB H 4.730 0.02 1 106 82 82 THR HG2 H 1.150 0.02 1 107 82 82 THR CA C 59.800 0.20 1 108 82 82 THR N N 120.788 0.20 1 109 83 83 LEU H H 7.919 0.02 1 110 83 83 LEU HA H 4.523 0.02 1 111 83 83 LEU HB2 H 1.560 0.02 1 112 83 83 LEU HB3 H 1.560 0.02 1 113 83 83 LEU HG H 1.560 0.02 1 114 83 83 LEU HD1 H 0.820 0.02 2 115 83 83 LEU HD2 H 0.880 0.02 2 116 83 83 LEU CA C 57.600 0.20 1 117 83 83 LEU CB C 39.300 0.20 1 118 83 83 LEU N N 130.158 0.20 1 119 84 84 GLU H H 8.201 0.02 1 120 84 84 GLU HA H 4.100 0.02 1 121 84 84 GLU HB2 H 2.000 0.02 2 122 84 84 GLU HB3 H 2.060 0.02 2 123 84 84 GLU HG2 H 2.310 0.02 2 124 84 84 GLU HG3 H 2.230 0.02 2 125 84 84 GLU CA C 57.600 0.20 1 126 84 84 GLU N N 117.019 0.20 1 127 85 85 ASP H H 7.664 0.02 1 128 85 85 ASP HA H 4.540 0.02 1 129 85 85 ASP HB2 H 2.480 0.02 2 130 85 85 ASP HB3 H 2.590 0.02 2 131 85 85 ASP CA C 55.100 0.20 1 132 85 85 ASP CB C 41.200 0.20 1 133 85 85 ASP N N 121.537 0.20 1 134 86 86 ALA H H 7.535 0.02 1 135 86 86 ALA HA H 4.060 0.02 1 136 86 86 ALA HB H 1.400 0.02 1 137 86 86 ALA CA C 54.600 0.20 1 138 86 86 ALA CB C 17.400 0.20 1 139 86 86 ALA N N 122.578 0.20 1 140 87 87 VAL H H 8.478 0.02 1 141 87 87 VAL HA H 4.451 0.02 1 142 87 87 VAL HB H 2.060 0.02 1 143 87 87 VAL HG1 H 0.910 0.02 1 144 87 87 VAL HG2 H 0.910 0.02 1 145 87 87 VAL CA C 56.400 0.20 1 146 87 87 VAL N N 128.089 0.20 1 147 88 88 LYS H H 8.835 0.02 1 148 88 88 LYS HA H 5.140 0.02 1 149 88 88 LYS HB2 H 2.060 0.02 1 150 88 88 LYS HB3 H 2.060 0.02 1 151 88 88 LYS HG2 H 1.440 0.02 2 152 88 88 LYS HG3 H 1.380 0.02 2 153 88 88 LYS HD2 H 1.660 0.02 1 154 88 88 LYS HD3 H 1.660 0.02 1 155 88 88 LYS HE2 H 2.970 0.02 1 156 88 88 LYS HE3 H 2.970 0.02 1 157 88 88 LYS CA C 57.500 0.20 1 158 88 88 LYS CB C 32.300 0.20 1 159 88 88 LYS N N 122.885 0.20 1 160 89 89 HIS H H 7.348 0.02 1 161 89 89 HIS CA C 55.500 0.20 1 162 89 89 HIS N N 117.703 0.20 1 163 90 90 PRO HA H 4.410 0.02 1 164 90 90 PRO HB2 H 2.300 0.02 2 165 90 90 PRO HB3 H 1.930 0.02 2 166 90 90 PRO HG2 H 1.940 0.02 2 167 90 90 PRO HG3 H 2.030 0.02 2 168 90 90 PRO HD2 H 3.750 0.02 2 169 90 90 PRO HD3 H 3.630 0.02 2 170 90 90 PRO CA C 61.000 0.20 1 171 91 91 GLU H H 8.442 0.02 1 172 91 91 GLU HA H 4.650 0.02 1 173 91 91 GLU HB2 H 2.080 0.02 1 174 91 91 GLU HB3 H 2.080 0.02 1 175 91 91 GLU HG2 H 2.240 0.02 1 176 91 91 GLU HG3 H 2.240 0.02 1 177 91 91 GLU CA C 55.800 0.20 1 178 91 91 GLU CB C 30.500 0.20 1 179 91 91 GLU N N 125.324 0.20 1 180 92 92 LYS H H 8.466 0.02 1 181 92 92 LYS HA H 4.020 0.02 1 182 92 92 LYS HB2 H 2.060 0.02 1 183 92 92 LYS HB3 H 2.060 0.02 1 184 92 92 LYS HG3 H 0.910 0.02 2 185 92 92 LYS HE2 H 2.820 0.02 1 186 92 92 LYS HE3 H 2.820 0.02 1 187 92 92 LYS CA C 56.400 0.20 1 188 92 92 LYS N N 125.771 0.20 1 189 93 93 TYR H H 8.078 0.02 1 190 93 93 TYR HA H 4.010 0.02 1 191 93 93 TYR CA C 55.900 0.20 1 192 93 93 TYR N N 108.309 0.20 1 193 94 94 PRO HA H 4.360 0.02 1 194 94 94 PRO HB2 H 2.300 0.02 2 195 94 94 PRO HB3 H 1.890 0.02 2 196 94 94 PRO HG2 H 1.950 0.02 2 197 94 94 PRO HG3 H 2.030 0.02 2 198 94 94 PRO HD2 H 3.740 0.02 2 199 94 94 PRO HD3 H 3.660 0.02 2 200 94 94 PRO CA C 62.199 0.20 1 201 95 95 GLN H H 8.508 0.02 1 202 95 95 GLN HA H 3.900 0.02 1 203 95 95 GLN HB2 H 1.995 0.02 2 204 95 95 GLN HB3 H 2.070 0.02 2 205 95 95 GLN HG2 H 2.400 0.02 2 206 95 95 GLN HG3 H 2.430 0.02 2 207 95 95 GLN CA C 55.805 0.20 1 208 95 95 GLN N N 121.532 0.20 1 209 96 96 LEU H H 7.182 0.02 1 210 96 96 LEU HA H 4.440 0.02 1 211 96 96 LEU HB2 H 1.860 0.02 1 212 96 96 LEU HB3 H 1.860 0.02 1 213 96 96 LEU HG H 1.860 0.02 1 214 96 96 LEU HD1 H 0.830 0.02 2 215 96 96 LEU HD2 H 0.880 0.02 2 216 96 96 LEU CA C 55.225 0.20 1 217 96 96 LEU CB C 44.600 0.20 1 218 96 96 LEU N N 116.790 0.20 1 219 97 97 THR H H 8.185 0.02 1 220 97 97 THR HA H 4.730 0.02 1 221 97 97 THR HB H 4.730 0.02 1 222 97 97 THR HG2 H 1.450 0.02 1 223 97 97 THR CA C 55.200 0.20 1 224 97 97 THR N N 126.304 0.20 1 225 98 98 ILE H H 8.024 0.02 1 226 98 98 ILE HA H 4.701 0.02 1 227 98 98 ILE HB H 1.820 0.02 1 228 98 98 ILE HG12 H 1.330 0.02 2 229 98 98 ILE HG13 H 1.060 0.02 2 230 98 98 ILE HG2 H 0.910 0.02 1 231 98 98 ILE HD1 H 0.820 0.02 1 232 98 98 ILE CA C 59.400 0.20 1 233 98 98 ILE N N 115.825 0.20 1 234 99 99 ARG H H 8.206 0.02 1 235 99 99 ARG HA H 4.870 0.02 1 236 99 99 ARG CA C 54.300 0.20 1 237 99 99 ARG N N 122.319 0.20 1 238 100 100 VAL H H 8.968 0.02 1 239 100 100 VAL HA H 4.120 0.02 1 240 100 100 VAL CA C 58.200 0.20 1 241 100 100 VAL N N 122.319 0.20 1 242 101 101 SER H H 8.535 0.02 1 243 101 101 SER HA H 4.330 0.02 1 244 101 101 SER HB2 H 3.690 0.02 2 245 101 101 SER HB3 H 4.160 0.02 2 246 101 101 SER CA C 56.700 0.20 1 247 101 101 SER CB C 63.429 0.20 1 248 101 101 SER N N 120.788 0.20 1 249 102 102 GLY H H 8.266 0.02 1 250 102 102 GLY HA2 H 3.960 0.02 2 251 102 102 GLY HA3 H 3.698 0.02 2 252 102 102 GLY CA C 44.600 0.20 1 253 102 102 GLY N N 108.477 0.20 1 254 103 103 TYR H H 7.030 0.02 1 255 103 103 TYR HA H 4.592 0.02 1 256 103 103 TYR HB2 H 2.660 0.02 1 257 103 103 TYR HB3 H 2.660 0.02 1 258 103 103 TYR CA C 57.300 0.20 1 259 103 103 TYR N N 117.422 0.20 1 260 104 104 ALA H H 7.570 0.02 1 261 104 104 ALA CA C 51.400 0.20 1 262 104 104 ALA N N 115.973 0.20 1 263 105 105 VAL H H 8.197 0.02 1 264 105 105 VAL HA H 4.200 0.02 1 265 105 105 VAL HB H 2.090 0.02 1 266 105 105 VAL HG1 H 0.890 0.02 2 267 105 105 VAL HG2 H 0.940 0.02 2 268 105 105 VAL CA C 61.559 0.20 1 269 105 105 VAL N N 124.510 0.20 1 270 106 106 ARG H H 8.968 0.02 1 271 106 106 ARG HA H 4.480 0.02 1 272 106 106 ARG HB2 H 1.800 0.02 2 273 106 106 ARG HB3 H 1.940 0.02 2 274 106 106 ARG HG2 H 1.570 0.02 2 275 106 106 ARG HG3 H 1.610 0.02 2 276 106 106 ARG HD2 H 3.035 0.02 2 277 106 106 ARG HD3 H 3.001 0.02 2 278 106 106 ARG CA C 61.500 0.20 1 279 106 106 ARG N N 123.939 0.20 1 280 107 107 PHE H H 8.097 0.02 1 281 107 107 PHE HA H 4.140 0.02 1 282 107 107 PHE HB2 H 3.000 0.02 2 283 107 107 PHE HB3 H 3.100 0.02 2 284 107 107 PHE CA C 57.900 0.20 1 285 107 107 PHE N N 118.461 0.20 1 286 108 108 ASN H H 7.536 0.02 1 287 108 108 ASN HA H 4.660 0.02 1 288 108 108 ASN HB2 H 2.840 0.02 2 289 108 108 ASN HB3 H 2.800 0.02 2 290 108 108 ASN CA C 56.800 0.20 1 291 108 108 ASN N N 113.920 0.20 1 292 109 109 SER H H 7.877 0.02 1 293 109 109 SER HA H 4.420 0.02 1 294 109 109 SER HB2 H 3.890 0.02 2 295 109 109 SER HB3 H 3.850 0.02 2 296 109 109 SER CA C 58.396 0.20 1 297 109 109 SER N N 121.971 0.20 1 298 110 110 LEU H H 7.989 0.02 1 299 110 110 LEU HA H 3.690 0.02 1 300 110 110 LEU CA C 52.376 0.20 1 301 110 110 LEU N N 130.151 0.20 1 302 111 111 THR H H 7.820 0.02 1 303 111 111 THR HA H 4.730 0.02 1 304 111 111 THR HB H 4.730 0.02 1 305 111 111 THR CA C 62.600 0.20 1 306 111 111 THR N N 114.171 0.20 1 307 112 112 PRO HA H 4.423 0.02 1 308 112 112 PRO HB2 H 2.402 0.02 2 309 112 112 PRO HB3 H 1.890 0.02 2 310 112 112 PRO HG2 H 1.950 0.02 2 311 112 112 PRO HG3 H 2.040 0.02 2 312 112 112 PRO HD2 H 3.680 0.02 1 313 112 112 PRO HD3 H 3.680 0.02 1 314 112 112 PRO CA C 63.100 0.20 1 315 113 113 GLU H H 8.235 0.02 1 316 113 113 GLU HA H 4.650 0.02 1 317 113 113 GLU HB2 H 2.080 0.02 2 318 113 113 GLU HB3 H 1.370 0.02 2 319 113 113 GLU HG2 H 2.240 0.02 1 320 113 113 GLU HG3 H 2.240 0.02 1 321 113 113 GLU CA C 62.200 0.20 1 322 113 113 GLU CB C 30.000 0.20 1 323 113 113 GLU N N 122.536 0.20 1 324 114 114 GLN H H 8.599 0.02 1 325 114 114 GLN HA H 4.210 0.02 1 326 114 114 GLN HB2 H 2.250 0.02 2 327 114 114 GLN HB3 H 2.100 0.02 2 328 114 114 GLN HG2 H 2.090 0.02 2 329 114 114 GLN HG3 H 2.100 0.02 2 330 114 114 GLN CA C 54.300 0.20 1 331 114 114 GLN N N 119.557 0.20 1 332 115 115 GLN H H 7.704 0.02 1 333 115 115 GLN HA H 4.160 0.02 1 334 115 115 GLN HB2 H 2.030 0.02 2 335 115 115 GLN HB3 H 2.010 0.02 2 336 115 115 GLN HG2 H 2.350 0.02 2 337 115 115 GLN HG3 H 2.430 0.02 2 338 115 115 GLN CA C 55.700 0.20 1 339 115 115 GLN N N 119.448 0.20 1 340 116 116 ARG H H 8.968 0.02 1 341 116 116 ARG HA H 4.360 0.02 1 342 116 116 ARG HB2 H 1.840 0.02 2 343 116 116 ARG HB3 H 1.930 0.02 2 344 116 116 ARG HG2 H 1.630 0.02 2 345 116 116 ARG HG3 H 1.230 0.02 2 346 116 116 ARG HD2 H 3.210 0.02 1 347 116 116 ARG HD3 H 3.012 0.02 1 348 116 116 ARG CA C 57.047 0.20 1 349 116 116 ARG N N 123.939 0.20 1 350 117 117 ASP H H 7.429 0.02 1 351 117 117 ASP HA H 4.590 0.02 1 352 117 117 ASP HB2 H 2.640 0.02 2 353 117 117 ASP HB3 H 2.690 0.02 2 354 117 117 ASP CA C 55.000 0.20 1 355 117 117 ASP CB C 42.100 0.20 1 356 117 117 ASP N N 117.195 0.20 1 357 118 118 VAL H H 7.919 0.02 1 358 118 118 VAL HA H 4.638 0.02 1 359 118 118 VAL HB H 2.070 0.02 1 360 118 118 VAL HG1 H 0.900 0.02 1 361 118 118 VAL HG2 H 0.900 0.02 1 362 118 118 VAL CA C 58.200 0.20 1 363 118 118 VAL N N 130.158 0.20 1 364 119 119 ILE H H 8.117 0.02 1 365 119 119 ILE HA H 4.334 0.02 1 366 119 119 ILE HB H 1.880 0.02 1 367 119 119 ILE HG12 H 1.320 0.02 2 368 119 119 ILE HG13 H 1.040 0.02 2 369 119 119 ILE HG2 H 0.912 0.02 1 370 119 119 ILE HD1 H 0.825 0.02 1 371 119 119 ILE CA C 62.500 0.20 1 372 119 119 ILE CB C 41.802 0.20 1 373 119 119 ILE N N 124.303 0.20 1 374 120 120 ALA H H 8.881 0.02 1 375 120 120 ALA HA H 4.170 0.02 1 376 120 120 ALA HB H 1.400 0.02 1 377 120 120 ALA CA C 52.538 0.20 1 378 120 120 ALA CB C 18.200 0.20 1 379 120 120 ALA N N 120.071 0.20 1 380 121 121 ARG H H 8.266 0.02 1 381 121 121 ARG HA H 4.468 0.02 1 382 121 121 ARG HB2 H 1.800 0.02 2 383 121 121 ARG HB3 H 1.940 0.02 2 384 121 121 ARG HG2 H 1.630 0.02 2 385 121 121 ARG HG3 H 1.610 0.02 2 386 121 121 ARG HD2 H 3.062 0.02 2 387 121 121 ARG HD3 H 3.100 0.02 2 388 121 121 ARG CB C 31.500 0.20 1 389 121 121 ARG N N 123.981 0.20 1 390 122 122 THR H H 8.328 0.02 1 391 122 122 THR HA H 4.330 0.02 1 392 122 122 THR HB H 4.110 0.02 1 393 122 122 THR HG2 H 1.190 0.02 1 394 122 122 THR CA C 65.800 0.20 1 395 122 122 THR N N 123.303 0.20 1 396 123 123 PHE H H 8.024 0.02 1 397 123 123 PHE HA H 4.450 0.02 1 398 123 123 PHE HB2 H 3.150 0.02 2 399 123 123 PHE HB3 H 3.020 0.02 2 400 123 123 PHE CA C 55.700 0.20 1 401 123 123 PHE N N 115.825 0.20 1 402 124 124 THR H H 8.243 0.02 1 403 124 124 THR HA H 4.730 0.02 1 404 124 124 THR HB H 4.150 0.02 1 405 124 124 THR HG2 H 1.181 0.02 1 406 124 124 THR CA C 61.861 0.20 1 407 124 124 THR N N 105.568 0.20 1 408 125 125 GLU H H 8.235 0.02 1 409 125 125 GLU HA H 4.870 0.02 1 410 125 125 GLU HB2 H 2.042 0.02 2 411 125 125 GLU HB3 H 2.100 0.02 2 412 125 125 GLU HG2 H 2.283 0.02 2 413 125 125 GLU HG3 H 2.230 0.02 2 414 125 125 GLU CA C 59.700 0.20 1 415 125 125 GLU CB C 30.611 0.20 1 416 125 125 GLU N N 122.536 0.20 1 417 126 126 SER H H 7.919 0.02 1 418 126 126 SER HA H 4.420 0.02 1 419 126 126 SER HB2 H 3.850 0.02 2 420 126 126 SER HB3 H 3.880 0.02 2 421 126 126 SER CA C 56.900 0.20 1 422 126 126 SER CB C 63.413 0.20 1 423 126 126 SER N N 130.158 0.20 1 424 127 127 LEU H H 8.270 0.02 1 425 127 127 LEU CA C 56.905 0.20 1 426 127 127 LEU N N 114.531 0.20 1 stop_ save_