data_27241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; E.coli GcvH backbone chemical shift assignments ; _BMRB_accession_number 27241 _BMRB_flat_file_name bmr27241.str _Entry_type original _Submission_date 2017-08-31 _Accession_date 2017-08-31 _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 Yadav Usha . . 2 Sundd Monica . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 369 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-28 update BMRB 'update entry citation' 2018-01-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27298 'C8 bound E.coli GcvH backbone chemical shift assignments' stop_ _Original_release_date 2017-08-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone chemical shift assignments of the glycine cleavage complex H protein of Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29335837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yadav Usha . . 2 Sundd Monica . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 165 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'glycine cleavage complex H protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Glycine cleavage complex H protein polypeptide' $Glycine_cleavage_complex_H_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_Glycine_cleavage_complex_H_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Glycine_cleavage_complex_H_protein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; SNVPAELKYSKEHEWLRKEA DGTYTVGITEHAQELLGDMV FVDLPEVGATVSAGDDCAVA ESVKAASDIYAPVSGEIVAV NDALSDSPELVNSEPYAGGW IFKIKASDESELESLLDATA YEALLEDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ASN 3 3 VAL 4 4 PRO 5 5 ALA 6 6 GLU 7 7 LEU 8 8 LYS 9 9 TYR 10 10 SER 11 11 LYS 12 12 GLU 13 13 HIS 14 14 GLU 15 15 TRP 16 16 LEU 17 17 ARG 18 18 LYS 19 19 GLU 20 20 ALA 21 21 ASP 22 22 GLY 23 23 THR 24 24 TYR 25 25 THR 26 26 VAL 27 27 GLY 28 28 ILE 29 29 THR 30 30 GLU 31 31 HIS 32 32 ALA 33 33 GLN 34 34 GLU 35 35 LEU 36 36 LEU 37 37 GLY 38 38 ASP 39 39 MET 40 40 VAL 41 41 PHE 42 42 VAL 43 43 ASP 44 44 LEU 45 45 PRO 46 46 GLU 47 47 VAL 48 48 GLY 49 49 ALA 50 50 THR 51 51 VAL 52 52 SER 53 53 ALA 54 54 GLY 55 55 ASP 56 56 ASP 57 57 CYS 58 58 ALA 59 59 VAL 60 60 ALA 61 61 GLU 62 62 SER 63 63 VAL 64 64 LYS 65 65 ALA 66 66 ALA 67 67 SER 68 68 ASP 69 69 ILE 70 70 TYR 71 71 ALA 72 72 PRO 73 73 VAL 74 74 SER 75 75 GLY 76 76 GLU 77 77 ILE 78 78 VAL 79 79 ALA 80 80 VAL 81 81 ASN 82 82 ASP 83 83 ALA 84 84 LEU 85 85 SER 86 86 ASP 87 87 SER 88 88 PRO 89 89 GLU 90 90 LEU 91 91 VAL 92 92 ASN 93 93 SER 94 94 GLU 95 95 PRO 96 96 TYR 97 97 ALA 98 98 GLY 99 99 GLY 100 100 TRP 101 101 ILE 102 102 PHE 103 103 LYS 104 104 ILE 105 105 LYS 106 106 ALA 107 107 SER 108 108 ASP 109 109 GLU 110 110 SER 111 111 GLU 112 112 LEU 113 113 GLU 114 114 SER 115 115 LEU 116 116 LEU 117 117 ASP 118 118 ALA 119 119 THR 120 120 ALA 121 121 TYR 122 122 GLU 123 123 ALA 124 124 LEU 125 125 LEU 126 126 GLU 127 127 ASP 128 128 GLU 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 $Glycine_cleavage_complex_H_protein 'E. coli' 562 Bacteria . 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 $Glycine_cleavage_complex_H_protein 'recombinant technology' . Escherichia coli . pET28a 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 $Glycine_cleavage_complex_H_protein 2 mM '[U-99% 13C; U-99% 15N]' 'Tris HCl buffer' 50 mM 'natural abundance' 'soduim chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 0.2 . M pH 7.8 . pH pressure 1 . atm temperature 293 . 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 glucose C 13 'methyl protons' ppm 0.00 internal direct . . . 0.251449530 water H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 '[15N] ammonium chloride' N 15 'methyl protons' ppm 0.00 internal direct . . . 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HNCA' '3D C(CO)NH' 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 'Glycine cleavage complex H protein polypeptide' _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 SER H H 8.286 0.020 1 2 1 1 SER C C 174.071 0.3 1 3 1 1 SER CA C 58.315 0.3 1 4 1 1 SER CB C 64.094 0.3 1 5 1 1 SER N N 117.988 0.3 1 6 2 2 ASN H H 8.516 0.020 1 7 2 2 ASN C C 175.480 0.3 1 8 2 2 ASN CA C 54.194 0.3 1 9 2 2 ASN CB C 39.246 0.3 1 10 2 2 ASN N N 121.185 0.3 1 11 3 3 VAL H H 8.526 0.020 1 12 3 3 VAL C C 172.283 0.3 1 13 3 3 VAL CA C 59.669 0.3 1 14 3 3 VAL CB C 32.035 0.3 1 15 3 3 VAL N N 126.193 0.3 1 16 4 4 PRO C C 179.575 0.3 1 17 4 4 PRO CA C 64.159 0.3 1 18 4 4 PRO CB C 31.896 0.3 1 19 5 5 ALA H H 8.554 0.020 1 20 5 5 ALA C C 179.495 0.3 1 21 5 5 ALA CA C 54.941 0.3 1 22 5 5 ALA CB C 18.817 0.3 1 23 5 5 ALA N N 127.550 0.3 1 24 6 6 GLU H H 9.477 0.020 1 25 6 6 GLU C C 176.597 0.3 1 26 6 6 GLU CA C 57.308 0.3 1 27 6 6 GLU CB C 28.657 0.3 1 28 6 6 GLU N N 116.916 0.3 1 29 7 7 LEU H H 6.502 0.020 1 30 7 7 LEU C C 175.533 0.3 1 31 7 7 LEU CA C 54.318 0.3 1 32 7 7 LEU CB C 41.363 0.3 1 33 7 7 LEU N N 120.236 0.3 1 34 8 8 LYS H H 7.739 0.020 1 35 8 8 LYS C C 175.427 0.3 1 36 8 8 LYS CA C 53.889 0.3 1 37 8 8 LYS CB C 35.467 0.3 1 38 8 8 LYS N N 116.706 0.3 1 39 9 9 TYR H H 9.153 0.020 1 40 9 9 TYR C C 175.028 0.3 1 41 9 9 TYR CA C 57.681 0.3 1 42 9 9 TYR CB C 43.605 0.3 1 43 9 9 TYR N N 117.227 0.3 1 44 10 10 SER H H 9.080 0.020 1 45 10 10 SER C C 175.666 0.3 1 46 10 10 SER CA C 54.816 0.3 1 47 10 10 SER CB C 68.021 0.3 1 48 10 10 SER N N 116.799 0.3 1 49 11 11 LYS H H 8.924 0.020 1 50 11 11 LYS C C 175.613 0.3 1 51 11 11 LYS CA C 57.806 0.3 1 52 11 11 LYS CB C 31.522 0.3 1 53 11 11 LYS N N 119.261 0.3 1 54 12 12 GLU H H 7.408 0.020 1 55 12 12 GLU C C 175.070 0.3 1 56 12 12 GLU CA C 55.967 0.3 1 57 12 12 GLU CB C 27.068 0.3 1 58 12 12 GLU N N 116.673 0.3 1 59 13 13 HIS C C 177.129 0.3 1 60 13 13 HIS CA C 54.816 0.3 1 61 13 13 HIS CB C 31.896 0.3 1 62 14 14 GLU H H 8.309 0.020 1 63 14 14 GLU C C 174.842 0.3 1 64 14 14 GLU CA C 57.308 0.3 1 65 14 14 GLU CB C 30.401 0.3 1 66 14 14 GLU N N 121.291 0.3 1 67 15 15 TRP H H 8.167 0.020 1 68 15 15 TRP C C 174.390 0.3 1 69 15 15 TRP CA C 53.197 0.3 1 70 15 15 TRP CB C 34.886 0.3 1 71 15 15 TRP N N 117.174 0.3 1 72 16 16 LEU H H 8.829 0.020 1 73 16 16 LEU C C 176.331 0.3 1 74 16 16 LEU CA C 54.692 0.3 1 75 16 16 LEU CB C 46.595 0.3 1 76 16 16 LEU N N 116.948 0.3 1 77 17 17 ARG H H 9.646 0.020 1 78 17 17 ARG C C 174.948 0.3 1 79 17 17 ARG CA C 54.567 0.3 1 80 17 17 ARG CB C 36.256 0.3 1 81 17 17 ARG N N 126.741 0.3 1 82 18 18 LYS H H 8.446 0.020 1 83 18 18 LYS C C 176.251 0.3 1 84 18 18 LYS CA C 57.432 0.3 1 85 18 18 LYS CB C 32.643 0.3 1 86 18 18 LYS N N 129.606 0.3 1 87 19 19 GLU H H 8.694 0.020 1 88 19 19 GLU C C 178.910 0.3 1 89 19 19 GLU CA C 54.443 0.3 1 90 19 19 GLU CB C 29.903 0.3 1 91 19 19 GLU N N 128.392 0.3 1 92 20 20 ALA H H 8.985 0.020 1 93 20 20 ALA C C 178.378 0.3 1 94 20 20 ALA CA C 54.692 0.3 1 95 20 20 ALA CB C 17.945 0.3 1 96 20 20 ALA N N 124.743 0.3 1 97 21 21 ASP H H 7.599 0.020 1 98 21 21 ASP C C 177.421 0.3 1 99 21 21 ASP CA C 53.197 0.3 1 100 21 21 ASP CB C 39.744 0.3 1 101 21 21 ASP N N 114.930 0.3 1 102 22 22 GLY H H 7.940 0.020 1 103 22 22 GLY C C 174.789 0.3 1 104 22 22 GLY CA C 45.598 0.3 1 105 22 22 GLY N N 108.198 0.3 1 106 23 23 THR H H 7.531 0.020 1 107 23 23 THR C C 171.651 0.3 1 108 23 23 THR CA C 62.290 0.3 1 109 23 23 THR CB C 71.259 0.3 1 110 23 23 THR N N 113.027 0.3 1 111 24 24 TYR H H 8.791 0.020 1 112 24 24 TYR C C 176.145 0.3 1 113 24 24 TYR CA C 56.934 0.3 1 114 24 24 TYR CB C 41.239 0.3 1 115 24 24 TYR N N 116.087 0.3 1 116 25 25 THR H H 9.175 0.020 1 117 25 25 THR C C 172.502 0.3 1 118 25 25 THR CA C 63.536 0.3 1 119 25 25 THR CB C 68.768 0.3 1 120 25 25 THR N N 123.374 0.3 1 121 26 26 VAL H H 8.742 0.020 1 122 26 26 VAL C C 175.028 0.3 1 123 26 26 VAL CA C 59.550 0.3 1 124 26 26 VAL CB C 33.299 0.3 1 125 26 26 VAL N N 126.270 0.3 1 126 27 27 GLY H H 6.063 0.020 1 127 27 27 GLY C C 171.917 0.3 1 128 27 27 GLY CA C 44.228 0.3 1 129 27 27 GLY N N 114.133 0.3 1 130 28 28 ILE H H 9.526 0.020 1 131 28 28 ILE C C 175.267 0.3 1 132 28 28 ILE CA C 59.799 0.3 1 133 28 28 ILE CB C 39.246 0.3 1 134 28 28 ILE N N 113.733 0.3 1 135 29 29 THR H H 7.718 0.020 1 136 29 29 THR C C 174.656 0.3 1 137 29 29 THR CA C 61.169 0.3 1 138 29 29 THR CB C 71.758 0.3 1 139 29 29 THR N N 107.083 0.3 1 140 30 30 GLU H H 7.647 0.020 1 141 30 30 GLU C C 178.564 0.3 1 142 30 30 GLU CA C 59.924 0.3 1 143 30 30 GLU CB C 29.405 0.3 1 144 30 30 GLU N N 118.054 0.3 1 145 31 31 HIS H H 8.606 0.020 1 146 31 31 HIS C C 176.411 0.3 1 147 31 31 HIS CA C 59.669 0.3 1 148 31 31 HIS CB C 30.771 0.3 1 149 31 31 HIS N N 118.674 0.3 1 150 32 32 ALA H H 7.340 0.020 1 151 32 32 ALA C C 181.197 0.3 1 152 32 32 ALA CA C 55.063 0.3 1 153 32 32 ALA CB C 19.392 0.3 1 154 32 32 ALA N N 119.802 0.3 1 155 33 33 GLN H H 8.252 0.020 1 156 33 33 GLN C C 176.517 0.3 1 157 33 33 GLN CA C 58.947 0.3 1 158 33 33 GLN CB C 25.714 0.3 1 159 33 33 GLN N N 115.722 0.3 1 160 34 34 GLU H H 7.639 0.020 1 161 34 34 GLU C C 179.070 0.3 1 162 34 34 GLU CA C 59.218 0.3 1 163 34 34 GLU CB C 28.965 0.3 1 164 34 34 GLU N N 123.917 0.3 1 165 35 35 LEU H H 7.263 0.020 1 166 35 35 LEU C C 179.681 0.3 1 167 35 35 LEU CA C 57.411 0.3 1 168 35 35 LEU CB C 42.059 0.3 1 169 35 35 LEU N N 118.693 0.3 1 170 36 36 LEU H H 7.226 0.020 1 171 36 36 LEU C C 179.149 0.3 1 172 36 36 LEU CA C 57.502 0.3 1 173 36 36 LEU CB C 43.053 0.3 1 174 36 36 LEU N N 119.440 0.3 1 175 37 37 GLY H H 7.846 0.020 1 176 37 37 GLY C C 173.672 0.3 1 177 37 37 GLY CA C 44.046 0.3 1 178 37 37 GLY N N 107.996 0.3 1 179 38 38 ASP H H 7.853 0.020 1 180 38 38 ASP C C 176.756 0.3 1 181 38 38 ASP CA C 55.967 0.3 1 182 38 38 ASP CB C 40.795 0.3 1 183 38 38 ASP N N 118.032 0.3 1 184 39 39 MET H H 9.197 0.020 1 185 39 39 MET C C 176.916 0.3 1 186 39 39 MET CA C 55.063 0.3 1 187 39 39 MET CB C 31.945 0.3 1 188 39 39 MET N N 126.629 0.3 1 189 40 40 VAL H H 9.270 0.020 1 190 40 40 VAL C C 176.411 0.3 1 191 40 40 VAL CA C 62.469 0.3 1 192 40 40 VAL CB C 33.841 0.3 1 193 40 40 VAL N N 118.693 0.3 1 194 41 41 PHE H H 8.187 0.020 1 195 41 41 PHE C C 172.396 0.3 1 196 41 41 PHE CA C 57.953 0.3 1 197 41 41 PHE CB C 42.059 0.3 1 198 41 41 PHE N N 122.062 0.3 1 199 42 42 VAL H H 8.009 0.020 1 200 42 42 VAL C C 172.741 0.3 1 201 42 42 VAL CA C 60.843 0.3 1 202 42 42 VAL CB C 33.932 0.3 1 203 42 42 VAL N N 126.760 0.3 1 204 43 43 ASP H H 8.775 0.020 1 205 43 43 ASP C C 175.826 0.3 1 206 43 43 ASP CA C 52.806 0.3 1 207 43 43 ASP CB C 42.691 0.3 1 208 43 43 ASP N N 128.200 0.3 1 209 44 44 LEU H H 7.796 0.020 1 210 44 44 LEU C C 175.012 0.3 1 211 44 44 LEU CA C 52.354 0.3 1 212 44 44 LEU CB C 42.150 0.3 1 213 44 44 LEU N N 125.023 0.3 1 214 45 45 PRO C C 174.204 0.3 1 215 45 45 PRO CA C 62.017 0.3 1 216 45 45 PRO CB C 31.584 0.3 1 217 46 46 GLU H H 8.110 0.020 1 218 46 46 GLU C C 176.490 0.3 1 219 46 46 GLU CA C 55.605 0.3 1 220 46 46 GLU CB C 30.680 0.3 1 221 46 46 GLU N N 118.772 0.3 1 222 47 47 VAL H H 8.356 0.020 1 223 47 47 VAL C C 177.687 0.3 1 224 47 47 VAL CA C 65.810 0.3 1 225 47 47 VAL CB C 30.771 0.3 1 226 47 47 VAL N N 125.194 0.3 1 227 48 48 GLY H H 9.022 0.020 1 228 48 48 GLY C C 174.390 0.3 1 229 48 48 GLY CA C 44.678 0.3 1 230 48 48 GLY N N 118.009 0.3 1 231 49 49 ALA H H 7.685 0.020 1 232 49 49 ALA C C 176.916 0.3 1 233 49 49 ALA CA C 52.806 0.3 1 234 49 49 ALA CB C 18.941 0.3 1 235 49 49 ALA N N 124.113 0.3 1 236 50 50 THR H H 8.367 0.020 1 237 50 50 THR C C 174.948 0.3 1 238 50 50 THR CA C 62.017 0.3 1 239 50 50 THR CB C 69.964 0.3 1 240 50 50 THR N N 116.931 0.3 1 241 51 51 VAL H H 9.143 0.020 1 242 51 51 VAL C C 175.905 0.3 1 243 51 51 VAL CA C 59.037 0.3 1 244 51 51 VAL CB C 35.467 0.3 1 245 51 51 VAL N N 119.308 0.3 1 246 52 52 SER H H 8.857 0.020 1 247 52 52 SER C C 173.273 0.3 1 248 52 52 SER CA C 57.141 0.3 1 249 52 52 SER CB C 64.546 0.3 1 250 52 52 SER N N 120.996 0.3 1 251 53 53 ALA H H 8.210 0.020 1 252 53 53 ALA C C 178.618 0.3 1 253 53 53 ALA CA C 53.709 0.3 1 254 53 53 ALA CB C 17.405 0.3 1 255 53 53 ALA N N 127.509 0.3 1 256 54 54 GLY H H 9.329 0.020 1 257 54 54 GLY C C 174.736 0.3 1 258 54 54 GLY CA C 44.678 0.3 1 259 54 54 GLY N N 113.423 0.3 1 260 55 55 ASP H H 8.405 0.020 1 261 55 55 ASP C C 176.756 0.3 1 262 55 55 ASP CA C 55.425 0.3 1 263 55 55 ASP CB C 41.156 0.3 1 264 55 55 ASP N N 122.333 0.3 1 265 56 56 ASP H H 9.034 0.020 1 266 56 56 ASP C C 175.932 0.3 1 267 56 56 ASP CA C 54.973 0.3 1 268 56 56 ASP CB C 39.169 0.3 1 269 56 56 ASP N N 120.984 0.3 1 270 57 57 CYS H H 8.715 0.020 1 271 57 57 CYS C C 172.103 0.3 1 272 57 57 CYS CA C 59.218 0.3 1 273 57 57 CYS CB C 29.687 0.3 1 274 57 57 CYS N N 119.359 0.3 1 275 58 58 ALA H H 8.029 0.020 1 276 58 58 ALA C C 175.613 0.3 1 277 58 58 ALA CA C 51.000 0.3 1 278 58 58 ALA CB C 22.282 0.3 1 279 58 58 ALA N N 122.677 0.3 1 280 59 59 VAL H H 8.049 0.020 1 281 59 59 VAL C C 173.832 0.3 1 282 59 59 VAL CA C 62.198 0.3 1 283 59 59 VAL CB C 36.280 0.3 1 284 59 59 VAL N N 120.681 0.3 1 285 60 60 ALA H H 8.763 0.020 1 286 60 60 ALA C C 174.417 0.3 1 287 60 60 ALA CA C 51.090 0.3 1 288 60 60 ALA CB C 19.663 0.3 1 289 60 60 ALA N N 129.728 0.3 1 290 61 61 GLU H H 9.141 0.020 1 291 61 61 GLU C C 174.656 0.3 1 292 61 61 GLU CA C 55.786 0.3 1 293 61 61 GLU CB C 31.945 0.3 1 294 61 61 GLU N N 124.541 0.3 1 295 62 62 SER H H 9.467 0.020 1 296 62 62 SER C C 174.975 0.3 1 297 62 62 SER CA C 55.967 0.3 1 298 62 62 SER CB C 68.971 0.3 1 299 62 62 SER N N 125.389 0.3 1 300 63 63 VAL H H 8.540 0.020 1 301 63 63 VAL C C 176.703 0.3 1 302 63 63 VAL CA C 64.275 0.3 1 303 63 63 VAL CB C 31.764 0.3 1 304 63 63 VAL N N 113.696 0.3 1 305 64 64 LYS H H 8.044 0.020 1 306 64 64 LYS C C 175.746 0.3 1 307 64 64 LYS CA C 56.599 0.3 1 308 64 64 LYS CB C 35.015 0.3 1 309 64 64 LYS N N 117.155 0.3 1 310 65 65 ALA H H 7.857 0.020 1 311 65 65 ALA C C 173.965 0.3 1 312 65 65 ALA CA C 52.264 0.3 1 313 65 65 ALA CB C 22.282 0.3 1 314 65 65 ALA N N 124.117 0.3 1 315 66 66 ALA H H 8.067 0.020 1 316 66 66 ALA C C 177.049 0.3 1 317 66 66 ALA CA C 51.180 0.3 1 318 66 66 ALA CB C 20.837 0.3 1 319 66 66 ALA N N 120.911 0.3 1 320 67 67 SER H H 8.986 0.020 1 321 67 67 SER C C 173.566 0.3 1 322 67 67 SER CA C 57.411 0.3 1 323 67 67 SER CB C 66.352 0.3 1 324 67 67 SER N N 117.943 0.3 1 325 68 68 ASP H H 8.311 0.020 1 326 68 68 ASP C C 174.417 0.3 1 327 68 68 ASP CA C 56.057 0.3 1 328 68 68 ASP CB C 41.517 0.3 1 329 68 68 ASP N N 126.721 0.3 1 330 69 69 ILE H H 8.254 0.020 1 331 69 69 ILE C C 174.606 0.3 1 332 69 69 ILE CA C 62.378 0.3 1 333 69 69 ILE CB C 35.828 0.3 1 334 69 69 ILE N N 123.681 0.3 1 335 72 72 PRO C C 175.161 0.3 1 336 72 72 PRO CA C 64.185 0.3 1 337 72 72 PRO CB C 32.216 0.3 1 338 73 73 VAL H H 6.792 0.020 1 339 73 73 VAL C C 172.901 0.3 1 340 73 73 VAL CA C 57.682 0.3 1 341 73 73 VAL CB C 34.925 0.3 1 342 73 73 VAL N N 104.014 0.3 1 343 74 74 SER H H 10.620 0.020 1 344 74 74 SER C C 175.613 0.3 1 345 74 74 SER CA C 57.773 0.3 1 346 74 74 SER CB C 62.830 0.3 1 347 74 74 SER N N 116.556 0.3 1 348 75 75 GLY H H 8.938 0.020 1 349 75 75 GLY C C 170.349 0.3 1 350 75 75 GLY CA C 46.304 0.3 1 351 75 75 GLY N N 112.185 0.3 1 352 76 76 GLU H H 7.901 0.020 1 353 76 76 GLU C C 176.304 0.3 1 354 76 76 GLU CA C 53.528 0.3 1 355 76 76 GLU CB C 33.299 0.3 1 356 76 76 GLU N N 121.022 0.3 1 357 77 77 ILE H H 9.116 0.020 1 358 77 77 ILE C C 177.341 0.3 1 359 77 77 ILE CA C 60.843 0.3 1 360 77 77 ILE CB C 35.196 0.3 1 361 77 77 ILE N N 127.473 0.3 1 362 78 78 VAL H H 8.610 0.020 1 363 78 78 VAL C C 176.038 0.3 1 364 78 78 VAL CA C 62.017 0.3 1 365 78 78 VAL CB C 32.758 0.3 1 366 78 78 VAL N N 124.015 0.3 1 367 79 79 ALA H H 7.819 0.020 1 368 79 79 ALA C C 175.533 0.3 1 369 79 79 ALA CA C 52.806 0.3 1 370 79 79 ALA CB C 22.372 0.3 1 371 79 79 ALA N N 121.420 0.3 1 372 80 80 VAL H H 8.992 0.020 1 373 80 80 VAL C C 174.204 0.3 1 374 80 80 VAL CA C 59.669 0.3 1 375 80 80 VAL CB C 35.828 0.3 1 376 80 80 VAL N N 113.524 0.3 1 377 81 81 ASN H H 7.217 0.020 1 378 81 81 ASN C C 175.108 0.3 1 379 81 81 ASN CA C 51.271 0.3 1 380 81 81 ASN CB C 34.473 0.3 1 381 81 81 ASN N N 119.476 0.3 1 382 82 82 ASP H H 7.720 0.020 1 383 82 82 ASP C C 178.006 0.3 1 384 82 82 ASP CA C 56.689 0.3 1 385 82 82 ASP CB C 40.976 0.3 1 386 82 82 ASP N N 123.953 0.3 1 387 83 83 ALA H H 7.557 0.020 1 388 83 83 ALA C C 180.266 0.3 1 389 83 83 ALA CA C 54.612 0.3 1 390 83 83 ALA CB C 17.857 0.3 1 391 83 83 ALA N N 122.338 0.3 1 392 84 84 LEU H H 7.570 0.020 1 393 84 84 LEU C C 177.926 0.3 1 394 84 84 LEU CA C 56.057 0.3 1 395 84 84 LEU CB C 40.976 0.3 1 396 84 84 LEU N N 114.100 0.3 1 397 85 85 SER H H 7.461 0.020 1 398 85 85 SER C C 175.028 0.3 1 399 85 85 SER CA C 60.753 0.3 1 400 85 85 SER CB C 62.469 0.3 1 401 85 85 SER N N 114.239 0.3 1 402 86 86 ASP H H 7.214 0.020 1 403 86 86 ASP C C 176.809 0.3 1 404 86 86 ASP CA C 55.244 0.3 1 405 86 86 ASP CB C 42.782 0.3 1 406 86 86 ASP N N 117.792 0.3 1 407 87 87 SER H H 7.852 0.020 1 408 87 87 SER C C 172.050 0.3 1 409 87 87 SER CA C 54.431 0.3 1 410 87 87 SER CB C 63.552 0.3 1 411 87 87 SER N N 114.032 0.3 1 412 88 88 PRO C C 176.464 0.3 1 413 88 88 PRO CA C 65.449 0.3 1 414 88 88 PRO CB C 30.590 0.3 1 415 89 89 GLU H H 9.592 0.020 1 416 89 89 GLU C C 177.979 0.3 1 417 89 89 GLU CA C 58.585 0.3 1 418 89 89 GLU CB C 27.158 0.3 1 419 89 89 GLU N N 117.845 0.3 1 420 90 90 LEU H H 7.728 0.020 1 421 90 90 LEU C C 179.309 0.3 1 422 90 90 LEU CA C 57.682 0.3 1 423 90 90 LEU CB C 42.691 0.3 1 424 90 90 LEU N N 125.873 0.3 1 425 91 91 VAL H H 7.707 0.020 1 426 91 91 VAL C C 175.347 0.3 1 427 91 91 VAL CA C 66.775 0.3 1 428 91 91 VAL CB C 31.896 0.3 1 429 91 91 VAL N N 117.246 0.3 1 430 92 92 ASN H H 6.820 0.020 1 431 92 92 ASN C C 177.075 0.3 1 432 92 92 ASN CA C 56.147 0.3 1 433 92 92 ASN CB C 41.337 0.3 1 434 92 92 ASN N N 108.912 0.3 1 435 93 93 SER H H 8.139 0.020 1 436 93 93 SER C C 176.171 0.3 1 437 93 93 SER CA C 60.121 0.3 1 438 93 93 SER CB C 63.643 0.3 1 439 93 93 SER N N 112.627 0.3 1 440 94 94 GLU H H 8.283 0.020 1 441 94 94 GLU C C 174.635 0.3 1 442 94 94 GLU CA C 53.889 0.3 1 443 94 94 GLU CB C 31.403 0.3 1 444 94 94 GLU N N 121.127 0.3 1 445 95 95 PRO C C 177.926 0.3 1 446 95 95 PRO CA C 66.081 0.3 1 447 95 95 PRO CB C 30.048 0.3 1 448 96 96 TYR H H 7.926 0.020 1 449 96 96 TYR C C 175.799 0.3 1 450 96 96 TYR CA C 57.502 0.3 1 451 96 96 TYR CB C 38.176 0.3 1 452 96 96 TYR N N 110.979 0.3 1 453 97 97 ALA H H 7.757 0.020 1 454 97 97 ALA C C 177.102 0.3 1 455 97 97 ALA CA C 51.271 0.3 1 456 97 97 ALA CB C 19.211 0.3 1 457 97 97 ALA N N 126.549 0.3 1 458 98 98 GLY H H 9.579 0.020 1 459 98 98 GLY C C 172.396 0.3 1 460 98 98 GLY CA C 47.478 0.3 1 461 98 98 GLY N N 114.797 0.3 1 462 99 99 GLY H H 8.525 0.020 1 463 99 99 GLY C C 172.954 0.3 1 464 99 99 GLY CA C 45.039 0.3 1 465 99 99 GLY N N 107.250 0.3 1 466 100 100 TRP H H 7.133 0.020 1 467 100 100 TRP C C 172.236 0.3 1 468 100 100 TRP CA C 57.592 0.3 1 469 100 100 TRP CB C 28.242 0.3 1 470 100 100 TRP N N 117.355 0.3 1 471 101 101 ILE H H 8.695 0.020 1 472 101 101 ILE C C 175.001 0.3 1 473 101 101 ILE CA C 63.823 0.3 1 474 101 101 ILE CB C 38.989 0.3 1 475 101 101 ILE N N 116.031 0.3 1 476 102 102 PHE H H 7.682 0.020 1 477 102 102 PHE C C 171.705 0.3 1 478 102 102 PHE CA C 56.237 0.3 1 479 102 102 PHE CB C 41.337 0.3 1 480 102 102 PHE N N 111.748 0.3 1 481 103 103 LYS H H 9.026 0.020 1 482 103 103 LYS C C 175.932 0.3 1 483 103 103 LYS CA C 55.154 0.3 1 484 103 103 LYS CB C 36.821 0.3 1 485 103 103 LYS N N 119.755 0.3 1 486 104 104 ILE H H 9.817 0.020 1 487 104 104 ILE C C 172.715 0.3 1 488 104 104 ILE CA C 58.947 0.3 1 489 104 104 ILE CB C 44.768 0.3 1 490 104 104 ILE N N 124.231 0.3 1 491 105 105 LYS H H 9.054 0.020 1 492 105 105 LYS C C 176.357 0.3 1 493 105 105 LYS CA C 54.612 0.3 1 494 105 105 LYS CB C 33.299 0.3 1 495 105 105 LYS N N 129.431 0.3 1 496 106 106 ALA H H 9.145 0.020 1 497 106 106 ALA C C 178.006 0.3 1 498 106 106 ALA CA C 52.806 0.3 1 499 106 106 ALA CB C 18.941 0.3 1 500 106 106 ALA N N 135.232 0.3 1 501 107 107 SER H H 8.239 0.020 1 502 107 107 SER C C 175.374 0.3 1 503 107 107 SER CA C 58.947 0.3 1 504 107 107 SER CB C 64.817 0.3 1 505 107 107 SER N N 117.993 0.3 1 506 108 108 ASP H H 9.889 0.020 1 507 108 108 ASP C C 176.171 0.3 1 508 108 108 ASP CA C 53.528 0.3 1 509 108 108 ASP CB C 40.976 0.3 1 510 108 108 ASP N N 126.244 0.3 1 511 109 109 GLU H H 9.061 0.020 1 512 109 109 GLU C C 178.963 0.3 1 513 109 109 GLU CA C 59.398 0.3 1 514 109 109 GLU CB C 29.055 0.3 1 515 109 109 GLU N N 124.115 0.3 1 516 110 110 SER H H 8.420 0.020 1 517 110 110 SER C C 177.820 0.3 1 518 110 110 SER CA C 62.378 0.3 1 519 110 110 SER N N 119.163 0.3 1 520 111 111 GLU H H 7.913 0.020 1 521 111 111 GLU C C 179.681 0.3 1 522 111 111 GLU CA C 58.134 0.3 1 523 111 111 GLU CB C 30.410 0.3 1 524 111 111 GLU N N 122.567 0.3 1 525 112 112 LEU H H 7.446 0.020 1 526 112 112 LEU C C 179.681 0.3 1 527 112 112 LEU CA C 57.682 0.3 1 528 112 112 LEU CB C 41.156 0.3 1 529 112 112 LEU N N 118.819 0.3 1 530 113 113 GLU H H 7.370 0.020 1 531 113 113 GLU C C 177.208 0.3 1 532 113 113 GLU CA C 58.304 0.3 1 533 113 113 GLU CB C 29.405 0.3 1 534 113 113 GLU N N 117.257 0.3 1 535 114 114 SER H H 7.238 0.020 1 536 114 114 SER C C 174.736 0.3 1 537 114 114 SER CA C 59.425 0.3 1 538 114 114 SER CB C 64.159 0.3 1 539 114 114 SER N N 111.860 0.3 1 540 115 115 LEU H H 7.023 0.020 1 541 115 115 LEU C C 176.038 0.3 1 542 115 115 LEU CA C 54.612 0.3 1 543 115 115 LEU CB C 41.969 0.3 1 544 115 115 LEU N N 122.118 0.3 1 545 116 116 LEU H H 9.309 0.020 1 546 116 116 LEU C C 177.740 0.3 1 547 116 116 LEU CA C 55.154 0.3 1 548 116 116 LEU CB C 43.414 0.3 1 549 116 116 LEU N N 122.055 0.3 1 550 117 117 ASP H H 8.015 0.020 1 551 117 117 ASP C C 176.092 0.3 1 552 117 117 ASP CA C 52.354 0.3 1 553 117 117 ASP CB C 41.427 0.3 1 554 117 117 ASP N N 119.272 0.3 1 555 118 118 ALA H H 8.978 0.020 1 556 118 118 ALA C C 179.548 0.3 1 557 118 118 ALA CA C 56.057 0.3 1 558 118 118 ALA CB C 19.663 0.3 1 559 118 118 ALA N N 122.040 0.3 1 560 119 119 THR H H 7.885 0.020 1 561 119 119 THR C C 177.129 0.3 1 562 119 119 THR CA C 66.533 0.3 1 563 119 119 THR CB C 68.790 0.3 1 564 119 119 THR N N 113.282 0.3 1 565 120 120 ALA H H 8.100 0.020 1 566 120 120 ALA C C 180.665 0.3 1 567 120 120 ALA CA C 54.612 0.3 1 568 120 120 ALA CB C 19.031 0.3 1 569 120 120 ALA N N 125.975 0.3 1 570 121 121 TYR H H 8.757 0.020 1 571 121 121 TYR C C 176.916 0.3 1 572 121 121 TYR CA C 62.378 0.3 1 573 121 121 TYR CB C 38.537 0.3 1 574 121 121 TYR N N 123.405 0.3 1 575 122 122 GLU H H 8.430 0.020 1 576 122 122 GLU C C 179.522 0.3 1 577 122 122 GLU CA C 60.422 0.3 1 578 122 122 GLU CB C 29.280 0.3 1 579 122 122 GLU N N 118.309 0.3 1 580 123 123 ALA H H 7.356 0.020 1 581 123 123 ALA C C 180.239 0.3 1 582 123 123 ALA CA C 54.702 0.3 1 583 123 123 ALA CB C 17.496 0.3 1 584 123 123 ALA N N 119.962 0.3 1 585 124 124 LEU H H 7.542 0.020 1 586 124 124 LEU C C 179.681 0.3 1 587 124 124 LEU CA C 57.682 0.3 1 588 124 124 LEU CB C 41.246 0.3 1 589 124 124 LEU N N 121.792 0.3 1 590 125 125 LEU H H 7.386 0.020 1 591 125 125 LEU C C 179.043 0.3 1 592 125 125 LEU CA C 57.231 0.3 1 593 125 125 LEU CB C 41.246 0.3 1 594 125 125 LEU N N 117.857 0.3 1 595 126 126 GLU H H 7.373 0.020 1 596 126 126 GLU C C 176.889 0.3 1 597 126 126 GLU CA C 57.592 0.3 1 598 126 126 GLU CB C 29.958 0.3 1 599 126 126 GLU N N 118.774 0.3 1 600 127 127 ASP H H 7.707 0.020 1 601 127 127 ASP C C 175.693 0.3 1 602 127 127 ASP CA C 54.692 0.3 1 603 127 127 ASP CB C 41.612 0.3 1 604 127 127 ASP N N 120.476 0.3 1 605 128 128 GLU H H 7.578 0.020 1 606 128 128 GLU C C 181.663 0.3 1 607 128 128 GLU CA C 58.134 0.3 1 608 128 128 GLU CB C 30.590 0.3 1 609 128 128 GLU N N 126.297 0.3 1 stop_ save_