data_19308 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Biochemical effect of S-67 phosphorylation on UVI31+ from C. reinhardtii ; _BMRB_accession_number 19308 _BMRB_flat_file_name bmr19308.str _Entry_type original _Submission_date 2013-06-18 _Accession_date 2013-06-18 _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 Singh Himanshu . . 2 Verma Deepshikha . . 3 Chary KVR . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 "13C chemical shifts" 321 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19307 'Magnesium bound form of UVI31+ from C. reinhardtii' stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N NMR assignments of a mutant of UV inducible transcript (S55A-UVI31+) from Chlamydomonas reinhardtii.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23979961 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Himanshu . . 2 Rao B. J. . 3 Chary Kandala V.R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name UVI31+ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UVI31+ $Phophorylated_UVI31+ stop_ _System_molecular_weight 13360 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Endonuclease and bifunctional nucleases' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Phophorylated_UVI31+ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Phophorylated_UVI31+ _Molecular_mass 13360 _Mol_thiol_state 'all free' loop_ _Biological_function 'Endonuclease and bifunctional nucleases' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MRGSHHHHHHGSHVISSIAS RGSMAEHQLGPIAGAIKSKV EAALSPTHFKLINDSHKHAG HYARDGSTASDAGETHFRLE VTSDAFKGLTLVKRHQLIYG LLSDEFKAGLHALSMTTKTP AEQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 HIS 14 VAL 15 ILE 16 SER 17 SER 18 ILE 19 ALA 20 SER 21 ARG 22 GLY 23 SER 24 MET 25 ALA 26 GLU 27 HIS 28 GLN 29 LEU 30 GLY 31 PRO 32 ILE 33 ALA 34 GLY 35 ALA 36 ILE 37 LYS 38 SER 39 LYS 40 VAL 41 GLU 42 ALA 43 ALA 44 LEU 45 SER 46 PRO 47 THR 48 HIS 49 PHE 50 LYS 51 LEU 52 ILE 53 ASN 54 ASP 55 SER 56 HIS 57 LYS 58 HIS 59 ALA 60 GLY 61 HIS 62 TYR 63 ALA 64 ARG 65 ASP 66 GLY 67 SER 68 THR 69 ALA 70 SER 71 ASP 72 ALA 73 GLY 74 GLU 75 THR 76 HIS 77 PHE 78 ARG 79 LEU 80 GLU 81 VAL 82 THR 83 SER 84 ASP 85 ALA 86 PHE 87 LYS 88 GLY 89 LEU 90 THR 91 LEU 92 VAL 93 LYS 94 ARG 95 HIS 96 GLN 97 LEU 98 ILE 99 TYR 100 GLY 101 LEU 102 LEU 103 SER 104 ASP 105 GLU 106 PHE 107 LYS 108 ALA 109 GLY 110 LEU 111 HIS 112 ALA 113 LEU 114 SER 115 MET 116 THR 117 THR 118 LYS 119 THR 120 PRO 121 ALA 122 GLU 123 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16864 uvi31+ 100.00 120 97.56 97.56 1.83e-76 BMRB 18567 S114A_mutant_of_UVI31+ 100.00 123 99.19 100.00 2.17e-80 BMRB 18969 S55A_of_UVI31+ 100.00 123 99.19 100.00 2.17e-80 BMRB 19307 UVI31+Mg 100.00 123 100.00 100.00 7.94e-81 PDB 2MA0 "Nmr Structural Of Uvi31+" 100.00 123 100.00 100.00 7.94e-81 GB EDO96758 "predicted protein [Chlamydomonas reinhardtii]" 81.30 100 100.00 100.00 2.11e-64 REF XP_001702905 "predicted protein [Chlamydomonas reinhardtii]" 81.30 100 100.00 100.00 2.11e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Phophorylated_UVI31+ 'Chlamydomonas reinhardtii' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii cc125 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 $Phophorylated_UVI31+ 'recombinant technology' . Escherichia coli . 'pET and pQE-30' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM UVI31+ 50 mM phosphate buffer, 1.5 mM ATP, and 5 mM MgCl2 at 30 C and pH 6.4 and 4 unit of PKA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Phophorylated_UVI31+ 0.5 mM '[U-99% 13C; U-99% 15N]' 'phosphate buffer' 50 mM 'natural abundance' ATP 1.5 mM 'natural abundance' MgCl2 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2 loop_ _Vendor _Address _Electronic_address bruker germany . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 100 . mM pH 6.4 . pH pressure 1 . atm temperature 305 . 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 CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 UVI31+ _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 11 11 GLY H H 8.368 0.020 1 2 11 11 GLY C C 172.428 0.3 1 3 11 11 GLY CA C 42.664 0.3 1 4 11 11 GLY N N 109.636 0.3 1 5 12 12 SER H H 8.243 0.020 1 6 12 12 SER C C 172.364 0.3 1 7 12 12 SER CA C 55.703 0.3 1 8 12 12 SER CB C 60.937 0.3 1 9 12 12 SER N N 115.519 0.3 1 10 13 13 HIS H H 8.317 0.020 1 11 13 13 HIS C C 175.151 0.3 1 12 13 13 HIS CA C 53.419 0.3 1 13 13 13 HIS CB C 28.103 0.3 1 14 13 13 HIS N N 122.720 0.3 1 15 14 14 VAL H H 7.442 0.020 1 16 14 14 VAL C C 177.861 0.3 1 17 14 14 VAL CA C 59.985 0.3 1 18 14 14 VAL CB C 36.950 0.3 1 19 14 14 VAL N N 115.363 0.3 1 20 15 15 ILE H H 8.004 0.020 1 21 15 15 ILE C C 174.084 0.3 1 22 15 15 ILE CA C 58.653 0.3 1 23 15 15 ILE CB C 35.812 0.3 1 24 15 15 ILE N N 121.638 0.3 1 25 16 16 SER H H 8.212 0.020 1 26 16 16 SER C C 174.303 0.3 1 27 16 16 SER CA C 58.177 0.3 1 28 16 16 SER CB C 60.556 0.3 1 29 16 16 SER N N 125.036 0.3 1 30 17 17 SER H H 8.324 0.020 1 31 17 17 SER C C 172.745 0.3 1 32 17 17 SER CA C 55.322 0.3 1 33 17 17 SER CB C 61.032 0.3 1 34 17 17 SER N N 120.031 0.3 1 35 18 18 ILE H H 8.001 0.020 1 36 18 18 ILE C C 174.446 0.3 1 37 18 18 ILE CA C 58.653 0.3 1 38 18 18 ILE CB C 35.812 0.3 1 39 18 18 ILE N N 121.721 0.3 1 40 19 19 ALA H H 8.184 0.020 1 41 19 19 ALA C C 176.030 0.3 1 42 19 19 ALA CA C 49.802 0.3 1 43 19 19 ALA CB C 16.397 0.3 1 44 19 19 ALA N N 127.130 0.3 1 45 20 20 SER H H 8.152 0.020 1 46 20 20 SER C C 173.036 0.3 1 47 20 20 SER CA C 55.417 0.3 1 48 20 20 SER CB C 60.937 0.3 1 49 20 20 SER N N 114.773 0.3 1 50 24 24 MET H H 8.325 0.020 1 51 24 24 MET C C 174.376 0.3 1 52 24 24 MET CA C 54.802 0.3 1 53 24 24 MET CB C 28.008 0.3 1 54 24 24 MET N N 122.144 0.3 1 55 25 25 ALA H H 8.064 0.020 1 56 25 25 ALA C C 176.031 0.3 1 57 25 25 ALA CA C 50.088 0.3 1 58 25 25 ALA CB C 16.397 0.3 1 59 25 25 ALA N N 124.109 0.3 1 60 26 26 GLU H H 8.250 0.020 1 61 26 26 GLU C C 174.600 0.3 1 62 26 26 GLU CA C 54.085 0.3 1 63 26 26 GLU CB C 27.246 0.3 1 64 26 26 GLU N N 119.227 0.3 1 65 27 27 HIS H H 8.159 0.020 1 66 27 27 HIS C C 173.215 0.3 1 67 27 27 HIS CA C 52.752 0.3 1 68 27 27 HIS CB C 27.246 0.3 1 69 27 27 HIS N N 118.871 0.3 1 70 28 28 GLN H H 8.310 0.020 1 71 28 28 GLN C C 173.695 0.3 1 72 28 28 GLN CA C 53.133 0.3 1 73 28 28 GLN CB C 29.721 0.3 1 74 28 28 GLN N N 121.389 0.3 1 75 29 29 LEU H H 8.302 0.020 1 76 29 29 LEU C C 175.721 0.3 1 77 29 29 LEU CA C 52.372 0.3 1 78 29 29 LEU CB C 39.904 0.3 1 79 29 29 LEU N N 123.713 0.3 1 80 30 30 GLY H H 8.498 0.020 1 81 30 30 GLY C C 170.252 0.3 1 82 30 30 GLY CA C 42.283 0.3 1 83 30 30 GLY N N 110.264 0.3 1 84 31 31 PRO C C 179.073 0.3 1 85 31 31 PRO CA C 64.154 0.3 1 86 31 31 PRO CB C 31.191 0.3 1 87 32 32 ILE H H 10.257 0.020 1 88 32 32 ILE C C 176.719 0.3 1 89 32 32 ILE CA C 61.603 0.3 1 90 32 32 ILE CB C 32.671 0.3 1 91 32 32 ILE N N 123.925 0.3 1 92 33 33 ALA H H 9.282 0.020 1 93 33 33 ALA C C 178.057 0.3 1 94 33 33 ALA CA C 52.467 0.3 1 95 33 33 ALA CB C 16.777 0.3 1 96 33 33 ALA N N 124.540 0.3 1 97 34 34 GLY C C 174.460 0.3 1 98 34 34 GLY CA C 45.838 0.3 1 99 35 35 ALA H H 7.340 0.020 1 100 35 35 ALA C C 177.280 0.3 1 101 35 35 ALA CA C 52.181 0.3 1 102 35 35 ALA CB C 16.111 0.3 1 103 35 35 ALA N N 126.232 0.3 1 104 36 36 ILE H H 8.355 0.020 1 105 36 36 ILE C C 175.551 0.3 1 106 36 36 ILE CA C 63.126 0.3 1 107 36 36 ILE CB C 34.765 0.3 1 108 36 36 ILE N N 117.185 0.3 1 109 37 37 LYS H H 7.882 0.020 1 110 37 37 LYS C C 175.620 0.3 1 111 37 37 LYS CA C 57.035 0.3 1 112 37 37 LYS CB C 30.197 0.3 1 113 37 37 LYS N N 116.648 0.3 1 114 38 38 SER H H 7.969 0.020 1 115 38 38 SER C C 175.560 0.3 1 116 38 38 SER CA C 58.653 0.3 1 117 38 38 SER CB C 60.081 0.3 1 118 38 38 SER N N 111.592 0.3 1 119 39 39 LYS H H 8.525 0.020 1 120 39 39 LYS C C 178.379 0.3 1 121 39 39 LYS CA C 57.416 0.3 1 122 39 39 LYS CB C 30.197 0.3 1 123 39 39 LYS N N 120.660 0.3 1 124 40 40 VAL H H 8.424 0.020 1 125 40 40 VAL C C 178.515 0.3 1 126 40 40 VAL CA C 64.173 0.3 1 127 40 40 VAL CB C 28.008 0.3 1 128 40 40 VAL N N 118.788 0.3 1 129 41 41 GLU H H 8.280 0.020 1 130 41 41 GLU C C 177.456 0.3 1 131 41 41 GLU CA C 57.321 0.3 1 132 41 41 GLU CB C 25.819 0.3 1 133 41 41 GLU N N 118.655 0.3 1 134 42 42 ALA H H 7.565 0.020 1 135 42 42 ALA C C 177.523 0.3 1 136 42 42 ALA CA C 51.705 0.3 1 137 42 42 ALA CB C 15.826 0.3 1 138 42 42 ALA N N 118.738 0.3 1 139 43 43 ALA H H 7.485 0.020 1 140 43 43 ALA C C 177.831 0.3 1 141 43 43 ALA CA C 51.230 0.3 1 142 43 43 ALA CB C 17.824 0.3 1 143 43 43 ALA N N 115.330 0.3 1 144 44 44 LEU H H 7.993 0.020 1 145 44 44 LEU C C 175.011 0.3 1 146 44 44 LEU CA C 51.134 0.3 1 147 44 44 LEU CB C 39.428 0.3 1 148 44 44 LEU N N 112.146 0.3 1 149 45 45 SER H H 7.679 0.020 1 150 45 45 SER C C 174.944 0.3 1 151 45 45 SER CA C 55.227 0.3 1 152 45 45 SER CB C 59.700 0.3 1 153 45 45 SER N N 113.583 0.3 1 154 46 46 PRO C C 175.933 0.3 1 155 46 46 PRO CA C 62.192 0.3 1 156 46 46 PRO CB C 32.682 0.3 1 157 47 47 THR H H 8.351 0.020 1 158 47 47 THR C C 173.363 0.3 1 159 47 47 THR CA C 59.795 0.3 1 160 47 47 THR CB C 65.315 0.3 1 161 47 47 THR N N 111.371 0.3 1 162 48 48 HIS H H 7.297 0.020 1 163 48 48 HIS C C 170.870 0.3 1 164 48 48 HIS CA C 53.704 0.3 1 165 48 48 HIS CB C 30.197 0.3 1 166 48 48 HIS N N 119.741 0.3 1 167 49 49 PHE H H 7.967 0.020 1 168 49 49 PHE C C 170.977 0.3 1 169 49 49 PHE CA C 53.924 0.3 1 170 49 49 PHE CB C 39.715 0.3 1 171 49 49 PHE N N 127.183 0.3 1 172 50 50 LYS H H 8.161 0.020 1 173 50 50 LYS C C 170.398 0.3 1 174 50 50 LYS CA C 53.038 0.3 1 175 50 50 LYS CB C 33.908 0.3 1 176 50 50 LYS N N 128.587 0.3 1 177 51 51 LEU H H 8.508 0.020 1 178 51 51 LEU C C 173.441 0.3 1 179 51 51 LEU CA C 50.944 0.3 1 180 51 51 LEU CB C 42.854 0.3 1 181 51 51 LEU N N 128.364 0.3 1 182 52 52 ILE H H 9.218 0.020 1 183 52 52 ILE C C 172.789 0.3 1 184 52 52 ILE CA C 57.701 0.3 1 185 52 52 ILE CB C 39.048 0.3 1 186 52 52 ILE N N 126.907 0.3 1 187 53 53 ASN H H 9.200 0.020 1 188 53 53 ASN C C 172.917 0.3 1 189 53 53 ASN CA C 50.278 0.3 1 190 53 53 ASN CB C 35.050 0.3 1 191 53 53 ASN N N 126.199 0.3 1 192 54 54 ASP H H 8.571 0.020 1 193 54 54 ASP C C 176.236 0.3 1 194 54 54 ASP CA C 50.659 0.3 1 195 54 54 ASP CB C 39.714 0.3 1 196 54 54 ASP N N 128.749 0.3 1 197 55 55 SER H H 8.757 0.020 1 198 55 55 SER C C 173.624 0.3 1 199 55 55 SER CA C 60.842 0.3 1 200 55 55 SER CB C 59.890 0.3 1 201 55 55 SER N N 118.722 0.3 1 202 56 56 HIS H H 8.307 0.020 1 203 56 56 HIS C C 174.616 0.3 1 204 56 56 HIS CA C 55.608 0.3 1 205 56 56 HIS CB C 25.819 0.3 1 206 56 56 HIS N N 118.150 0.3 1 207 57 57 LYS H H 7.169 0.020 1 208 57 57 LYS C C 174.450 0.3 1 209 57 57 LYS CA C 53.990 0.3 1 210 57 57 LYS CB C 28.959 0.3 1 211 57 57 LYS N N 118.945 0.3 1 212 58 58 HIS H H 7.288 0.020 1 213 58 58 HIS C C 172.596 0.3 1 214 58 58 HIS CA C 52.372 0.3 1 215 58 58 HIS CB C 27.722 0.3 1 216 58 58 HIS N N 116.974 0.3 1 217 59 59 ALA H H 7.580 0.020 1 218 59 59 ALA C C 176.331 0.3 1 219 59 59 ALA CA C 50.278 0.3 1 220 59 59 ALA CB C 16.397 0.3 1 221 59 59 ALA N N 123.705 0.3 1 222 60 60 GLY H H 8.356 0.020 1 223 60 60 GLY C C 172.351 0.3 1 224 60 60 GLY CA C 42.569 0.3 1 225 60 60 GLY N N 107.516 0.3 1 226 61 61 HIS H H 8.001 0.020 1 227 61 61 HIS C C 172.983 0.3 1 228 61 61 HIS CA C 53.228 0.3 1 229 61 61 HIS CB C 27.151 0.3 1 230 61 61 HIS N N 118.151 0.3 1 231 62 62 TYR H H 7.905 0.020 1 232 62 62 TYR C C 173.291 0.3 1 233 62 62 TYR CA C 54.973 0.3 1 234 62 62 TYR CB C 36.092 0.3 1 235 62 62 TYR N N 120.528 0.3 1 236 63 63 ALA H H 8.111 0.020 1 237 63 63 ALA C C 175.714 0.3 1 238 63 63 ALA CA C 49.537 0.3 1 239 63 63 ALA CB C 16.352 0.3 1 240 63 63 ALA N N 125.428 0.3 1 241 64 64 ARG H H 8.225 0.020 1 242 64 64 ARG C C 174.605 0.3 1 243 64 64 ARG CA C 53.828 0.3 1 244 64 64 ARG CB C 27.509 0.3 1 245 64 64 ARG N N 120.527 0.3 1 246 65 65 ASP H H 8.129 0.020 1 247 65 65 ASP C C 176.735 0.3 1 248 65 65 ASP CA C 51.230 0.3 1 249 65 65 ASP CB C 38.191 0.3 1 250 65 65 ASP N N 120.031 0.3 1 251 66 66 GLY H H 8.296 0.020 1 252 66 66 GLY C C 172.591 0.3 1 253 66 66 GLY CA C 42.759 0.3 1 254 66 66 GLY N N 109.200 0.3 1 255 67 67 SER H H 8.174 0.020 1 256 67 67 SER C C 172.900 0.3 1 257 67 67 SER CA C 55.703 0.3 1 258 67 67 SER CB C 61.508 0.3 1 259 67 67 SER N N 115.756 0.3 1 260 68 68 THR H H 8.326 0.020 1 261 68 68 THR C C 173.053 0.3 1 262 68 68 THR CA C 59.605 0.3 1 263 68 68 THR CB C 67.028 0.3 1 264 68 68 THR N N 115.671 0.3 1 265 69 69 ALA H H 8.293 0.020 1 266 69 69 ALA C C 176.339 0.3 1 267 69 69 ALA CA C 50.468 0.3 1 268 69 69 ALA CB C 16.301 0.3 1 269 69 69 ALA N N 125.209 0.3 1 270 70 70 SER H H 8.165 0.020 1 271 70 70 SER C C 173.306 0.3 1 272 70 70 SER CA C 56.464 0.3 1 273 70 70 SER CB C 60.937 0.3 1 274 70 70 SER N N 114.421 0.3 1 275 71 71 ASP H H 8.243 0.020 1 276 71 71 ASP C C 174.375 0.3 1 277 71 71 ASP CA C 52.086 0.3 1 278 71 71 ASP CB C 38.286 0.3 1 279 71 71 ASP N N 121.969 0.3 1 280 72 72 ALA H H 8.037 0.020 1 281 72 72 ALA C C 175.870 0.3 1 282 72 72 ALA CA C 49.517 0.3 1 283 72 72 ALA CB C 16.397 0.3 1 284 72 72 ALA N N 122.829 0.3 1 285 73 73 GLY H H 8.186 0.020 1 286 73 73 GLY C C 171.959 0.3 1 287 73 73 GLY CA C 42.854 0.3 1 288 73 73 GLY N N 107.024 0.3 1 289 74 74 GLU H H 8.431 0.020 1 290 74 74 GLU C C 171.319 0.3 1 291 74 74 GLU CA C 52.467 0.3 1 292 74 74 GLU CB C 29.340 0.3 1 293 74 74 GLU N N 121.953 0.3 1 294 75 75 THR H H 8.179 0.020 1 295 75 75 THR C C 173.964 0.3 1 296 75 75 THR CA C 60.366 0.3 1 297 75 75 THR CB C 68.487 0.3 1 298 75 75 THR N N 107.566 0.3 1 299 76 76 HIS H H 7.775 0.020 1 300 76 76 HIS C C 171.887 0.3 1 301 76 76 HIS CA C 53.609 0.3 1 302 76 76 HIS CB C 30.672 0.3 1 303 76 76 HIS N N 122.451 0.3 1 304 77 77 PHE H H 7.893 0.020 1 305 77 77 PHE C C 174.622 0.3 1 306 77 77 PHE CA C 53.133 0.3 1 307 77 77 PHE CB C 41.427 0.3 1 308 77 77 PHE N N 116.105 0.3 1 309 78 78 ARG H H 9.324 0.020 1 310 78 78 ARG C C 172.654 0.3 1 311 78 78 ARG CA C 52.657 0.3 1 312 78 78 ARG CB C 30.482 0.3 1 313 78 78 ARG N N 121.787 0.3 1 314 79 79 LEU H H 8.559 0.020 1 315 79 79 LEU C C 172.660 0.3 1 316 79 79 LEU CA C 50.373 0.3 1 317 79 79 LEU CB C 43.901 0.3 1 318 79 79 LEU N N 124.025 0.3 1 319 80 80 GLU H H 9.159 0.020 1 320 80 80 GLU C C 172.682 0.3 1 321 80 80 GLU CA C 51.230 0.3 1 322 80 80 GLU CB C 28.293 0.3 1 323 80 80 GLU N N 126.624 0.3 1 324 81 81 VAL H H 8.529 0.020 1 325 81 81 VAL C C 172.198 0.3 1 326 81 81 VAL CA C 57.701 0.3 1 327 81 81 VAL CB C 32.766 0.3 1 328 81 81 VAL N N 119.235 0.3 1 329 82 82 THR H H 8.754 0.020 1 330 82 82 THR C C 172.426 0.3 1 331 82 82 THR CA C 57.416 0.3 1 332 82 82 THR CB C 66.457 0.3 1 333 82 82 THR N N 127.049 0.3 1 334 83 83 SER H H 8.873 0.020 1 335 83 83 SER C C 173.220 0.3 1 336 83 83 SER CA C 53.894 0.3 1 337 83 83 SER CB C 61.127 0.3 1 338 83 83 SER N N 117.080 0.3 1 339 84 84 ASP H H 9.136 0.020 1 340 84 84 ASP C C 175.944 0.3 1 341 84 84 ASP CA C 54.085 0.3 1 342 84 84 ASP CB C 38.286 0.3 1 343 84 84 ASP N N 130.651 0.3 1 344 85 85 ALA H H 8.600 0.020 1 345 85 85 ALA C C 176.256 0.3 1 346 85 85 ALA CA C 51.039 0.3 1 347 85 85 ALA CB C 15.540 0.3 1 348 85 85 ALA N N 122.493 0.3 1 349 86 86 PHE H H 6.656 0.020 1 350 86 86 PHE C C 173.141 0.3 1 351 86 86 PHE CA C 52.181 0.3 1 352 86 86 PHE CB C 35.050 0.3 1 353 86 86 PHE N N 111.205 0.3 1 354 87 87 LYS H H 7.454 0.020 1 355 87 87 LYS C C 175.636 0.3 1 356 87 87 LYS CA C 56.274 0.3 1 357 87 87 LYS CB C 29.245 0.3 1 358 87 87 LYS N N 120.354 0.3 1 359 88 88 GLY H H 9.001 0.020 1 360 88 88 GLY C C 172.110 0.3 1 361 88 88 GLY CA C 42.379 0.3 1 362 88 88 GLY N N 113.072 0.3 1 363 89 89 LEU H H 7.914 0.020 1 364 89 89 LEU C C 176.881 0.3 1 365 89 89 LEU CA C 51.039 0.3 1 366 89 89 LEU CB C 40.570 0.3 1 367 89 89 LEU N N 120.089 0.3 1 368 90 90 THR H H 7.788 0.020 1 369 90 90 THR C C 173.061 0.3 1 370 90 90 THR CA C 58.082 0.3 1 371 90 90 THR CB C 67.409 0.3 1 372 90 90 THR N N 114.979 0.3 1 373 91 91 LEU H H 8.588 0.020 1 374 91 91 LEU C C 176.236 0.3 1 375 91 91 LEU CA C 56.940 0.3 1 376 91 91 LEU CB C 38.572 0.3 1 377 91 91 LEU N N 122.855 0.3 1 378 92 92 VAL H H 7.901 0.020 1 379 92 92 VAL C C 176.536 0.3 1 380 92 92 VAL CA C 62.936 0.3 1 381 92 92 VAL CB C 28.674 0.3 1 382 92 92 VAL N N 114.166 0.3 1 383 93 93 LYS H H 7.065 0.020 1 384 93 93 LYS C C 178.142 0.3 1 385 93 93 LYS CA C 56.179 0.3 1 386 93 93 LYS CB C 29.721 0.3 1 387 93 93 LYS N N 119.658 0.3 1 388 94 94 ARG H H 8.428 0.020 1 389 94 94 ARG C C 175.553 0.3 1 390 94 94 ARG CA C 52.562 0.3 1 391 94 94 ARG CB C 29.530 0.3 1 392 94 94 ARG N N 121.480 0.3 1 393 95 95 HIS H H 8.087 0.020 1 394 95 95 HIS C C 175.873 0.3 1 395 95 95 HIS CA C 55.322 0.3 1 396 95 95 HIS CB C 27.246 0.3 1 397 95 95 HIS N N 116.592 0.3 1 398 96 96 GLN H H 8.367 0.020 1 399 96 96 GLN C C 176.886 0.3 1 400 96 96 GLN CA C 56.274 0.3 1 401 96 96 GLN CB C 25.438 0.3 1 402 96 96 GLN N N 117.686 0.3 1 403 97 97 LEU H H 7.824 0.020 1 404 97 97 LEU C C 177.747 0.3 1 405 97 97 LEU CA C 55.703 0.3 1 406 97 97 LEU CB C 39.619 0.3 1 407 97 97 LEU N N 121.837 0.3 1 408 98 98 ILE H H 7.141 0.020 1 409 98 98 ILE C C 175.942 0.3 1 410 98 98 ILE CA C 60.937 0.3 1 411 98 98 ILE CB C 32.957 0.3 1 412 98 98 ILE N N 117.932 0.3 1 413 99 99 TYR H H 8.643 0.020 1 414 99 99 TYR C C 177.981 0.3 1 415 99 99 TYR CA C 59.034 0.3 1 416 99 99 TYR CB C 34.289 0.3 1 417 99 99 TYR N N 118.407 0.3 1 418 100 100 GLY H H 8.344 0.020 1 419 100 100 GLY C C 174.542 0.3 1 420 100 100 GLY CA C 43.997 0.3 1 421 100 100 GLY N N 104.435 0.3 1 422 101 101 LEU H H 7.716 0.020 1 423 101 101 LEU C C 177.036 0.3 1 424 101 101 LEU CA C 53.894 0.3 1 425 101 101 LEU CB C 40.380 0.3 1 426 101 101 LEU N N 121.207 0.3 1 427 102 102 LEU H H 7.409 0.020 1 428 102 102 LEU C C 173.594 0.3 1 429 102 102 LEU CA C 51.039 0.3 1 430 102 102 LEU CB C 38.952 0.3 1 431 102 102 LEU N N 115.839 0.3 1 432 103 103 SER H H 7.862 0.020 1 433 103 103 SER C C 175.995 0.3 1 434 103 103 SER CA C 59.065 0.3 1 435 103 103 SER CB C 64.347 0.3 1 436 103 103 SER N N 126.115 0.3 1 437 104 104 ASP H H 8.908 0.020 1 438 104 104 ASP C C 176.418 0.3 1 439 104 104 ASP CA C 54.656 0.3 1 440 104 104 ASP CB C 36.573 0.3 1 441 104 104 ASP N N 119.707 0.3 1 442 105 105 GLU H H 7.931 0.020 1 443 105 105 GLU C C 176.987 0.3 1 444 105 105 GLU CA C 58.748 0.3 1 445 105 105 GLU CB C 25.152 0.3 1 446 105 105 GLU N N 123.654 0.3 1 447 106 106 PHE H H 7.854 0.020 1 448 106 106 PHE C C 177.445 0.3 1 449 106 106 PHE CA C 59.129 0.3 1 450 106 106 PHE CB C 35.717 0.3 1 451 106 106 PHE N N 118.514 0.3 1 452 107 107 LYS H H 7.642 0.020 1 453 107 107 LYS C C 175.623 0.3 1 454 107 107 LYS CA C 55.798 0.3 1 455 107 107 LYS CB C 29.435 0.3 1 456 107 107 LYS N N 119.326 0.3 1 457 108 108 ALA H H 7.431 0.020 1 458 108 108 ALA C C 174.928 0.3 1 459 108 108 ALA CA C 49.612 0.3 1 460 108 108 ALA CB C 16.492 0.3 1 461 108 108 ALA N N 120.180 0.3 1 462 109 109 GLY H H 7.433 0.020 1 463 109 109 GLY C C 172.276 0.3 1 464 109 109 GLY CA C 42.569 0.3 1 465 109 109 GLY N N 104.618 0.3 1 466 110 110 LEU H H 7.742 0.020 1 467 110 110 LEU C C 172.972 0.3 1 468 110 110 LEU CA C 53.704 0.3 1 469 110 110 LEU CB C 39.523 0.3 1 470 110 110 LEU N N 123.040 0.3 1 471 111 111 HIS H H 9.355 0.020 1 472 111 111 HIS C C 173.762 0.3 1 473 111 111 HIS CA C 53.990 0.3 1 474 111 111 HIS CB C 28.484 0.3 1 475 111 111 HIS N N 124.520 0.3 1 476 112 112 ALA H H 7.850 0.020 1 477 112 112 ALA C C 172.630 0.3 1 478 112 112 ALA CA C 49.421 0.3 1 479 112 112 ALA CB C 20.204 0.3 1 480 112 112 ALA N N 119.094 0.3 1 481 113 113 LEU H H 8.629 0.020 1 482 113 113 LEU C C 173.386 0.3 1 483 113 113 LEU CA C 49.802 0.3 1 484 113 113 LEU CB C 44.092 0.3 1 485 113 113 LEU N N 120.031 0.3 1 486 114 114 SER H H 8.512 0.020 1 487 114 114 SER C C 173.379 0.3 1 488 114 114 SER CA C 54.180 0.3 1 489 114 114 SER CB C 60.652 0.3 1 490 114 114 SER N N 119.633 0.3 1 491 115 115 MET H H 9.041 0.020 1 492 115 115 MET C C 173.368 0.3 1 493 115 115 MET CA C 52.467 0.3 1 494 115 115 MET CB C 34.955 0.3 1 495 115 115 MET N N 125.147 0.3 1 496 116 116 THR H H 8.589 0.020 1 497 116 116 THR C C 172.454 0.3 1 498 116 116 THR CA C 59.319 0.3 1 499 116 116 THR CB C 67.790 0.3 1 500 116 116 THR N N 119.136 0.3 1 501 117 117 THR H H 8.994 0.020 1 502 117 117 THR C C 173.469 0.3 1 503 117 117 THR CA C 53.799 0.3 1 504 117 117 THR CB C 67.218 0.3 1 505 117 117 THR N N 117.467 0.3 1 506 118 118 LYS H H 8.568 0.020 1 507 118 118 LYS C C 173.836 0.3 1 508 118 118 LYS CA C 52.276 0.3 1 509 118 118 LYS CB C 34.384 0.3 1 510 118 118 LYS N N 125.405 0.3 1 511 119 119 THR H H 8.538 0.020 1 512 119 119 THR C C 173.611 0.3 1 513 119 119 THR CA C 56.654 0.3 1 514 119 119 THR CB C 65.030 0.3 1 515 119 119 THR N N 112.004 0.3 1 516 120 120 PRO C C 175.086 0.3 1 517 120 120 PRO CA C 64.417 0.3 1 518 120 120 PRO CB C 30.514 0.3 1 519 121 121 ALA H H 7.640 0.020 1 520 121 121 ALA C C 176.495 0.3 1 521 121 121 ALA CA C 49.992 0.3 1 522 121 121 ALA CB C 16.301 0.3 1 523 121 121 ALA N N 117.013 0.3 1 524 122 122 GLU H H 7.478 0.020 1 525 122 122 GLU C C 174.064 0.3 1 526 122 122 GLU CA C 53.419 0.3 1 527 122 122 GLU CB C 27.722 0.3 1 528 122 122 GLU N N 119.127 0.3 1 529 123 123 GLN H H 7.760 0.020 1 530 123 123 GLN C C 179.073 0.3 1 531 123 123 GLN CA C 55.322 0.3 1 532 123 123 GLN CB C 27.246 0.3 1 533 123 123 GLN N N 125.390 0.3 1 stop_ save_