data_15865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Detailed Structural Characterization of Unbound Protein Phosphatase 1 Inhibitors ; _BMRB_accession_number 15865 _BMRB_flat_file_name bmr15865.str _Entry_type original _Submission_date 2008-07-07 _Accession_date 2008-07-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignment of backbone atoms of threonine-34 phosphorylated DARPP-32 residues 1-118.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dancheck Barbara . . 2 Nairn Angus C. . 3 Peti Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 "13C chemical shifts" 346 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-26 update BMRB 'complete entry citation' 2008-11-17 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15176 'NMR assignment of DARPP-32 residues 1-118' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Detailed Structural Characterization of Unbound Protein Phosphatase 1 Inhibitors' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18954090 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dancheck Barbara . . 2 Nairn Angus C. . 3 Peti Wolfgang . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12346 _Page_last 12356 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DARPP-32 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DARPP-32 $DARPP-32 stop_ _System_molecular_weight 13535 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DARPP-32 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DARPP-32 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'protein phosphatase 1 inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GHMDPKGRKKIQFSVPAPPS QLDPRQVEMIRRRRPTPALL FRVSEHSSPEEESSPHQRTS GEGHHPKSKRPNPSAYTPPS LKAVQRIAESHLQTISNLSE NQASEEEDELGELRELGYPQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 ASP 5 PRO 6 LYS 7 GLY 8 ARG 9 LYS 10 LYS 11 ILE 12 GLN 13 PHE 14 SER 15 VAL 16 PRO 17 ALA 18 PRO 19 PRO 20 SER 21 GLN 22 LEU 23 ASP 24 PRO 25 ARG 26 GLN 27 VAL 28 GLU 29 MET 30 ILE 31 ARG 32 ARG 33 ARG 34 ARG 35 PRO 36 THR 37 PRO 38 ALA 39 LEU 40 LEU 41 PHE 42 ARG 43 VAL 44 SER 45 GLU 46 HIS 47 SER 48 SER 49 PRO 50 GLU 51 GLU 52 GLU 53 SER 54 SER 55 PRO 56 HIS 57 GLN 58 ARG 59 THR 60 SER 61 GLY 62 GLU 63 GLY 64 HIS 65 HIS 66 PRO 67 LYS 68 SER 69 LYS 70 ARG 71 PRO 72 ASN 73 PRO 74 SER 75 ALA 76 TYR 77 THR 78 PRO 79 PRO 80 SER 81 LEU 82 LYS 83 ALA 84 VAL 85 GLN 86 ARG 87 ILE 88 ALA 89 GLU 90 SER 91 HIS 92 LEU 93 GLN 94 THR 95 ILE 96 SER 97 ASN 98 LEU 99 SER 100 GLU 101 ASN 102 GLN 103 ALA 104 SER 105 GLU 106 GLU 107 GLU 108 ASP 109 GLU 110 LEU 111 GLY 112 GLU 113 LEU 114 ARG 115 GLU 116 LEU 117 GLY 118 TYR 119 PRO 120 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 15176 Darpp-32 100.00 120 100.00 100.00 1.12e-78 GB AAH78954 "Protein phosphatase 1, regulatory (inhibitor) subunit 1B [Rattus norvegicus]" 98.33 205 98.31 98.31 2.05e-74 GB AAT11858 "dopamine- and cAMP-regulated phosphoprotein DARPP-32 [Rattus norvegicus]" 98.33 205 98.31 98.31 2.05e-74 GB EDM05918 "protein phosphatase 1, regulatory (inhibitor) subunit 1B, isoform CRA_a, partial [Rattus norvegicus]" 98.33 148 98.31 98.31 6.60e-76 GB EDM05919 "protein phosphatase 1, regulatory (inhibitor) subunit 1B, isoform CRA_a, partial [Rattus norvegicus]" 98.33 148 98.31 98.31 6.60e-76 REF NP_612530 "protein phosphatase 1 regulatory subunit 1B [Rattus norvegicus]" 98.33 205 98.31 98.31 2.05e-74 SP Q6J4I0 "RecName: Full=Protein phosphatase 1 regulatory subunit 1B; AltName: Full=DARPP-32; AltName: Full=Dopamine- and cAMP-regulated n" 98.33 205 98.31 98.31 2.05e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DARPP-32 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $DARPP-32 'recombinant technology' . Escherichia coli 'BL-21 DE3 RIL' RP1B 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 $DARPP-32 600 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' PMSF 250 uM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DARPP-32 750 uM '[U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' PMSF 250 uM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'Cara, version 1.5' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2 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_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 100 . mM pH 5.5 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCACB' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DARPP-32 _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 HIS C C 174.459 0.241 1 2 2 2 HIS CA C 56.216 0.241 1 3 2 2 HIS CB C 29.482 0.241 1 4 3 3 MET H H 8.519 0.01 1 5 3 3 MET C C 175.394 0.241 1 6 3 3 MET CA C 55.007 0.241 1 7 3 3 MET CB C 32.805 0.241 1 8 3 3 MET N N 122.401 0.002 1 9 4 4 ASP H H 8.373 0.01 1 10 4 4 ASP C C 174.905 0.241 1 11 4 4 ASP CA C 52.347 0.241 1 12 4 4 ASP CB C 41.012 0.241 1 13 4 4 ASP N N 124.088 0.002 1 14 5 5 PRO C C 177.466 0.241 1 15 5 5 PRO CA C 63.702 0.241 1 16 5 5 PRO CB C 32.084 0.241 1 17 6 6 LYS H H 8.359 0.01 1 18 6 6 LYS C C 177.466 0.241 1 19 6 6 LYS CA C 56.698 0.241 1 20 6 6 LYS CB C 32.324 0.241 1 21 6 6 LYS N N 120.206 0.002 1 22 7 7 GLY H H 8.178 0.01 1 23 7 7 GLY C C 174.174 0.241 1 24 7 7 GLY CA C 45.357 0.241 1 25 7 7 GLY N N 109.158 0.002 1 26 8 8 ARG H H 8.041 0.01 1 27 8 8 ARG C C 176.409 0.241 1 28 8 8 ARG CA C 56.218 0.241 1 29 8 8 ARG CB C 30.630 0.241 1 30 8 8 ARG N N 120.671 0.002 1 31 9 9 LYS H H 8.295 0.01 1 32 9 9 LYS C C 176.450 0.241 1 33 9 9 LYS CA C 56.215 0.241 1 34 9 9 LYS CB C 33.048 0.241 1 35 9 9 LYS N N 122.973 0.002 1 36 10 10 LYS H H 8.305 0.01 1 37 10 10 LYS C C 176.409 0.241 1 38 10 10 LYS CA C 56.223 0.241 1 39 10 10 LYS CB C 32.800 0.241 1 40 10 10 LYS N N 123.538 0.002 1 41 11 11 ILE H H 8.124 0.01 1 42 11 11 ILE C C 175.841 0.241 1 43 11 11 ILE CA C 61.042 0.241 1 44 11 11 ILE CB C 38.600 0.241 1 45 11 11 ILE N N 123.055 0.002 1 46 12 12 GLN H H 8.314 0.01 1 47 12 12 GLN C C 175.192 0.241 1 48 12 12 GLN CA C 55.498 0.241 1 49 12 12 GLN CB C 29.661 0.241 1 50 12 12 GLN N N 124.920 0.002 1 51 13 13 PHE H H 8.227 0.01 1 52 13 13 PHE C C 175.394 0.241 1 53 13 13 PHE CA C 57.667 0.241 1 54 13 13 PHE CB C 39.801 0.241 1 55 13 13 PHE N N 122.248 0.002 1 56 14 14 SER H H 8.159 0.01 1 57 14 14 SER C C 173.603 0.241 1 58 14 14 SER CA C 57.905 0.241 1 59 14 14 SER CB C 63.936 0.241 1 60 14 14 SER N N 118.028 0.002 1 61 15 15 VAL H H 8.124 0.01 1 62 15 15 VAL C C 175.811 0.241 1 63 15 15 VAL CA C 61.051 0.241 1 64 15 15 VAL CB C 32.797 0.241 1 65 15 15 VAL N N 123.209 0.002 1 66 16 16 PRO C C 176.125 0.241 1 67 16 16 PRO CA C 62.978 0.241 1 68 16 16 PRO CB C 32.078 0.241 1 69 17 17 ALA H H 8.278 0.01 1 70 17 17 ALA C C 175.106 0.241 1 71 17 17 ALA CA C 50.176 0.241 1 72 17 17 ALA CB C 17.837 0.241 1 73 17 17 ALA N N 125.833 0.002 1 74 19 19 PRO C C 177.059 0.241 1 75 19 19 PRO CA C 62.969 0.241 1 76 19 19 PRO CB C 31.847 0.241 1 77 20 20 SER H H 8.297 0.01 1 78 20 20 SER C C 174.662 0.241 1 79 20 20 SER CA C 58.390 0.241 1 80 20 20 SER CB C 63.705 0.241 1 81 20 20 SER N N 115.853 0.002 1 82 21 21 GLN H H 8.339 0.01 1 83 21 21 GLN C C 175.557 0.241 1 84 21 21 GLN CA C 55.743 0.241 1 85 21 21 GLN CB C 29.434 0.241 1 86 21 21 GLN N N 122.182 0.002 1 87 22 22 LEU H H 8.100 0.01 1 88 22 22 LEU C C 176.653 0.241 1 89 22 22 LEU CA C 54.771 0.241 1 90 22 22 LEU CB C 42.516 0.241 1 91 22 22 LEU N N 123.070 0.002 1 92 23 23 ASP H H 8.308 0.01 1 93 23 23 ASP C C 175.149 0.241 1 94 23 23 ASP CA C 51.866 0.241 1 95 23 23 ASP CB C 41.486 0.241 1 96 23 23 ASP N N 123.601 0.002 1 97 24 24 PRO C C 178.074 0.241 1 98 24 24 PRO CA C 64.421 0.241 1 99 24 24 PRO CB C 32.087 0.241 1 100 25 25 ARG H H 8.339 0.01 1 101 25 25 ARG C C 177.750 0.241 1 102 25 25 ARG CA C 57.427 0.241 1 103 25 25 ARG CB C 29.912 0.241 1 104 25 25 ARG N N 118.649 0.002 1 105 26 26 GLN H H 7.959 0.01 1 106 26 26 GLN C C 176.974 0.241 1 107 26 26 GLN CA C 56.705 0.241 1 108 26 26 GLN CB C 28.948 0.241 1 109 26 26 GLN N N 119.768 0.002 1 110 27 27 VAL H H 7.850 0.01 1 111 27 27 VAL C C 176.978 0.241 1 112 27 27 VAL CA C 63.945 0.241 1 113 27 27 VAL CB C 32.317 0.241 1 114 27 27 VAL N N 120.206 0.002 1 115 28 28 GLU H H 8.105 0.01 1 116 28 28 GLU C C 177.140 0.241 1 117 28 28 GLU CA C 57.421 0.241 1 118 28 28 GLU CB C 29.672 0.241 1 119 28 28 GLU N N 122.017 0.002 1 120 29 29 MET H H 8.005 0.01 1 121 29 29 MET C C 177.177 0.241 1 122 29 29 MET CA C 56.699 0.241 1 123 29 29 MET CB C 32.552 0.241 1 124 29 29 MET N N 120.162 0.002 1 125 30 30 ILE H H 7.919 0.01 1 126 30 30 ILE C C 176.896 0.241 1 127 30 30 ILE CA C 62.258 0.241 1 128 30 30 ILE CB C 38.356 0.241 1 129 30 30 ILE N N 120.992 0.002 1 130 31 31 ARG H H 8.114 0.01 1 131 31 31 ARG C C 176.612 0.241 1 132 31 31 ARG CA C 56.706 0.241 1 133 31 31 ARG CB C 30.390 0.241 1 134 31 31 ARG N N 123.440 0.002 1 135 32 32 ARG H H 8.041 0.01 1 136 32 32 ARG C C 176.166 0.241 1 137 32 32 ARG CA C 56.276 0.241 1 138 32 32 ARG CB C 30.629 0.241 1 139 32 32 ARG N N 120.945 0.002 1 140 33 33 ARG H H 8.095 0.01 1 141 33 33 ARG C C 176.002 0.241 1 142 33 33 ARG CA C 56.213 0.241 1 143 33 33 ARG CB C 30.681 0.241 1 144 33 33 ARG N N 122.154 0.002 1 145 34 34 ARG H H 8.344 0.01 1 146 34 34 ARG C C 174.133 0.241 1 147 34 34 ARG CA C 52.579 0.241 1 148 34 34 ARG CB C 32.074 0.241 1 149 34 34 ARG N N 124.432 0.002 1 150 35 35 PRO C C 176.571 0.241 1 151 35 35 PRO CA C 62.977 0.241 1 152 35 35 PRO CB C 32.079 0.241 1 153 36 36 THR H H 8.773 0.01 1 154 36 36 THR C C 177.669 0.241 1 155 36 36 THR CA C 60.565 0.241 1 156 36 36 THR CB C 73.115 0.241 1 157 36 36 THR N N 119.852 0.002 1 158 37 37 PRO C C 176.531 0.241 1 159 37 37 PRO CA C 63.461 0.241 1 160 37 37 PRO CB C 32.093 0.241 1 161 38 38 ALA H H 8.335 0.01 1 162 38 38 ALA C C 177.749 0.241 1 163 38 38 ALA CA C 52.579 0.241 1 164 38 38 ALA CB C 19.026 0.241 1 165 38 38 ALA N N 124.619 0.002 1 166 39 39 LEU H H 8.086 0.01 1 167 39 39 LEU C C 177.100 0.241 1 168 39 39 LEU CA C 55.247 0.241 1 169 39 39 LEU CB C 42.211 0.241 1 170 39 39 LEU N N 121.398 0.002 1 171 40 40 LEU H H 7.988 0.01 1 172 40 40 LEU C C 176.774 0.241 1 173 40 40 LEU CA C 55.014 0.241 1 174 40 40 LEU CB C 42.223 0.241 1 175 40 40 LEU N N 122.269 0.002 1 176 41 41 PHE H H 8.012 0.01 1 177 41 41 PHE C C 175.230 0.241 1 178 41 41 PHE CA C 57.430 0.241 1 179 41 41 PHE CB C 39.562 0.241 1 180 41 41 PHE N N 120.609 0.002 1 181 42 42 ARG H H 8.099 0.01 1 182 42 42 ARG C C 175.904 0.241 1 183 42 42 ARG CA C 55.735 0.241 1 184 42 42 ARG CB C 30.872 0.241 1 185 42 42 ARG N N 123.127 0.002 1 186 43 43 VAL H H 8.159 0.01 1 187 43 43 VAL C C 176.245 0.241 1 188 43 43 VAL CA C 62.499 0.241 1 189 43 43 VAL CB C 32.561 0.241 1 190 43 43 VAL N N 121.893 0.002 1 191 44 44 SER H H 8.319 0.01 1 192 44 44 SER C C 174.500 0.241 1 193 44 44 SER CA C 58.271 0.241 1 194 44 44 SER CB C 63.705 0.241 1 195 44 44 SER N N 119.106 0.002 1 196 45 45 GLU H H 8.376 0.01 1 197 45 45 GLU C C 176.165 0.241 1 198 45 45 GLU CA C 56.702 0.241 1 199 45 45 GLU CB C 30.151 0.241 1 200 45 45 GLU N N 123.002 0.002 1 201 46 46 HIS H H 8.397 0.01 1 202 46 46 HIS C C 174.297 0.241 1 203 46 46 HIS CA C 55.014 0.241 1 204 46 46 HIS CB C 29.186 0.241 1 205 46 46 HIS N N 118.838 0.002 1 206 47 47 SER H H 8.301 0.01 1 207 47 47 SER C C 174.111 0.241 1 208 47 47 SER CA C 58.392 0.241 1 209 47 47 SER CB C 63.940 0.241 1 210 47 47 SER N N 117.511 0.002 1 211 48 48 SER H H 8.388 0.01 1 212 48 48 SER C C 178.116 0.241 1 213 48 48 SER CA C 56.459 0.241 1 214 48 48 SER CB C 63.459 0.241 1 215 48 48 SER N N 119.075 0.002 1 216 49 49 PRO C C 177.345 0.241 1 217 49 49 PRO CA C 63.700 0.241 1 218 49 49 PRO CB C 31.860 0.241 1 219 50 50 GLU H H 8.467 0.01 1 220 50 50 GLU C C 176.816 0.241 1 221 50 50 GLU CA C 56.941 0.241 1 222 50 50 GLU CB C 29.695 0.241 1 223 50 50 GLU N N 120.340 0.002 1 224 51 51 GLU H H 8.207 0.01 1 225 51 51 GLU C C 176.734 0.241 1 226 51 51 GLU CA C 56.701 0.241 1 227 51 51 GLU CB C 30.127 0.241 1 228 51 51 GLU N N 121.406 0.002 1 229 52 52 GLU H H 8.286 0.01 1 230 52 52 GLU C C 176.571 0.241 1 231 52 52 GLU CA C 56.716 0.241 1 232 52 52 GLU CB C 30.152 0.241 1 233 52 52 GLU N N 121.769 0.002 1 234 53 53 SER H H 8.217 0.01 1 235 53 53 SER C C 174.337 0.241 1 236 53 53 SER CA C 58.560 0.241 1 237 53 53 SER CB C 63.706 0.241 1 238 53 53 SER N N 116.383 0.002 1 239 54 54 SER H H 8.124 0.01 1 240 54 54 SER C C 177.954 0.241 1 241 54 54 SER CA C 56.460 0.241 1 242 54 54 SER CB C 63.454 0.241 1 243 54 54 SER N N 118.578 0.002 1 244 55 55 PRO C C 177.019 0.241 1 245 55 55 PRO CA C 63.461 0.241 1 246 55 55 PRO CB C 31.842 0.241 1 247 56 56 HIS H H 8.436 0.01 1 248 56 56 HIS C C 174.580 0.241 1 249 56 56 HIS CA C 55.493 0.241 1 250 56 56 HIS CB C 28.937 0.241 1 251 56 56 HIS N N 118.339 0.002 1 252 57 57 GLN H H 8.295 0.01 1 253 57 57 GLN C C 175.936 0.241 1 254 57 57 GLN CA C 55.974 0.241 1 255 57 57 GLN CB C 29.423 0.241 1 256 57 57 GLN N N 121.583 0.002 1 257 58 58 ARG H H 8.476 0.01 1 258 58 58 ARG C C 176.694 0.241 1 259 58 58 ARG CA C 56.228 0.241 1 260 58 58 ARG CB C 30.634 0.241 1 261 58 58 ARG N N 123.034 0.002 1 262 59 59 THR H H 8.224 0.01 1 263 59 59 THR C C 174.692 0.241 1 264 59 59 THR CA C 61.542 0.241 1 265 59 59 THR CB C 69.980 0.241 1 266 59 59 THR N N 115.336 0.002 1 267 60 60 SER H H 8.334 0.01 1 268 60 60 SER C C 175.108 0.241 1 269 60 60 SER CA C 58.634 0.241 1 270 60 60 SER CB C 63.709 0.241 1 271 60 60 SER N N 117.987 0.002 1 272 61 61 GLY H H 8.422 0.01 1 273 61 61 GLY C C 174.297 0.241 1 274 61 61 GLY CA C 45.356 0.241 1 275 61 61 GLY N N 111.013 0.002 1 276 62 62 GLU H H 8.222 0.01 1 277 62 62 GLU C C 177.060 0.241 1 278 62 62 GLU CA C 56.699 0.241 1 279 62 62 GLU CB C 29.922 0.241 1 280 62 62 GLU N N 120.672 0.002 1 281 63 63 GLY H H 8.403 0.01 1 282 63 63 GLY C C 173.808 0.241 1 283 63 63 GLY CA C 45.113 0.241 1 284 63 63 GLY N N 109.640 0.002 1 285 64 64 HIS H H 8.251 0.01 1 286 64 64 HIS C C 174.174 0.241 1 287 64 64 HIS CA C 55.252 0.241 1 288 64 64 HIS CB C 29.188 0.241 1 289 64 64 HIS N N 118.059 0.002 1 290 65 65 HIS H H 8.525 0.01 1 291 65 65 HIS C C 177.547 0.241 1 292 65 65 HIS CA C 53.548 0.241 1 293 65 65 HIS CB C 28.702 0.241 1 294 65 65 HIS N N 120.977 0.002 1 295 66 66 PRO C C 176.978 0.241 1 296 66 66 PRO CA C 63.213 0.241 1 297 66 66 PRO CB C 32.311 0.241 1 298 67 67 LYS H H 8.579 0.01 1 299 67 67 LYS C C 176.815 0.241 1 300 67 67 LYS CA C 56.459 0.241 1 301 67 67 LYS CB C 32.809 0.241 1 302 67 67 LYS N N 122.350 0.002 1 303 68 68 SER H H 8.291 0.01 1 304 68 68 SER C C 174.377 0.241 1 305 68 68 SER CA C 58.366 0.241 1 306 68 68 SER CB C 63.941 0.241 1 307 68 68 SER N N 117.254 0.002 1 308 69 69 LYS H H 8.387 0.01 1 309 69 69 LYS C C 176.287 0.241 1 310 69 69 LYS CA C 56.213 0.241 1 311 69 69 LYS CB C 33.031 0.241 1 312 69 69 LYS N N 123.778 0.002 1 313 70 70 ARG H H 8.325 0.01 1 314 70 70 ARG C C 174.215 0.241 1 315 70 70 ARG CA C 54.032 0.241 1 316 70 70 ARG CB C 29.913 0.241 1 317 70 70 ARG N N 123.925 0.002 1 318 71 71 PRO C C 176.328 0.241 1 319 71 71 PRO CA C 62.976 0.241 1 320 71 71 PRO CB C 32.079 0.241 1 321 72 72 ASN H H 8.519 0.01 1 322 72 72 ASN C C 176.325 0.241 1 323 72 72 ASN CA C 51.153 0.241 1 324 72 72 ASN CB C 38.549 0.241 1 325 72 72 ASN N N 120.202 0.002 1 326 73 73 PRO C C 177.058 0.241 1 327 73 73 PRO CA C 63.468 0.241 1 328 73 73 PRO CB C 32.080 0.241 1 329 74 74 SER H H 8.241 0.01 1 330 74 74 SER C C 174.295 0.241 1 331 74 74 SER CA C 58.398 0.241 1 332 74 74 SER CB C 63.700 0.241 1 333 74 74 SER N N 115.469 0.002 1 334 75 75 ALA H H 8.069 0.01 1 335 75 75 ALA C C 177.059 0.241 1 336 75 75 ALA CA C 52.358 0.241 1 337 75 75 ALA CB C 19.063 0.241 1 338 75 75 ALA N N 125.504 0.002 1 339 76 76 TYR H H 8.066 0.01 1 340 76 76 TYR C C 175.231 0.241 1 341 76 76 TYR CA C 57.909 0.241 1 342 76 76 TYR CB C 39.080 0.241 1 343 76 76 TYR N N 120.417 0.002 1 344 77 77 THR H H 7.826 0.01 1 345 77 77 THR C C 176.449 0.241 1 346 77 77 THR CA C 58.882 0.241 1 347 77 77 THR CB C 70.219 0.241 1 348 77 77 THR N N 122.142 0.002 1 349 79 79 PRO C C 176.962 0.241 1 350 79 79 PRO CA C 63.241 0.241 1 351 79 79 PRO CB C 31.929 0.241 1 352 80 80 SER H H 8.231 0.01 1 353 80 80 SER C C 174.826 0.241 1 354 80 80 SER CA C 58.401 0.241 1 355 80 80 SER CB C 63.721 0.241 1 356 80 80 SER N N 115.490 0.002 1 357 81 81 LEU H H 8.183 0.01 1 358 81 81 LEU C C 177.506 0.241 1 359 81 81 LEU CA C 55.496 0.241 1 360 81 81 LEU CB C 42.218 0.241 1 361 81 81 LEU N N 124.396 0.002 1 362 82 82 LYS H H 8.079 0.01 1 363 82 82 LYS C C 176.531 0.241 1 364 82 82 LYS CA C 56.459 0.241 1 365 82 82 LYS CB C 32.801 0.241 1 366 82 82 LYS N N 121.552 0.002 1 367 83 83 ALA H H 8.110 0.01 1 368 83 83 ALA C C 177.994 0.241 1 369 83 83 ALA CA C 52.595 0.241 1 370 83 83 ALA CB C 19.044 0.241 1 371 83 83 ALA N N 124.816 0.002 1 372 84 84 VAL H H 7.974 0.01 1 373 84 84 VAL C C 176.489 0.241 1 374 84 84 VAL CA C 62.737 0.241 1 375 84 84 VAL CB C 32.563 0.241 1 376 84 84 VAL N N 119.334 0.002 1 377 85 85 GLN H H 8.295 0.01 1 378 85 85 GLN C C 175.962 0.241 1 379 85 85 GLN CA C 56.220 0.241 1 380 85 85 GLN CB C 29.413 0.241 1 381 85 85 GLN N N 123.914 0.002 1 382 86 86 ARG H H 8.291 0.01 1 383 86 86 ARG C C 176.532 0.241 1 384 86 86 ARG CA C 56.456 0.241 1 385 86 86 ARG CB C 30.631 0.241 1 386 86 86 ARG N N 122.837 0.002 1 387 87 87 ILE H H 8.124 0.01 1 388 87 87 ILE C C 176.287 0.241 1 389 87 87 ILE CA C 61.522 0.241 1 390 87 87 ILE CB C 38.598 0.241 1 391 87 87 ILE N N 122.593 0.002 1 392 88 88 ALA H H 8.295 0.01 1 393 88 88 ALA C C 177.913 0.241 1 394 88 88 ALA CA C 52.828 0.241 1 395 88 88 ALA CB C 19.046 0.241 1 396 88 88 ALA N N 127.737 0.002 1 397 89 89 GLU H H 8.265 0.01 1 398 89 89 GLU C C 176.662 0.241 1 399 89 89 GLU CA C 56.702 0.241 1 400 89 89 GLU CB C 30.143 0.241 1 401 89 89 GLU N N 120.216 0.002 1 402 90 90 SER H H 8.183 0.01 1 403 90 90 SER C C 174.621 0.241 1 404 90 90 SER CA C 58.632 0.241 1 405 90 90 SER CB C 63.700 0.241 1 406 90 90 SER N N 116.454 0.002 1 407 91 91 HIS H H 8.461 0.01 1 408 91 91 HIS C C 174.460 0.241 1 409 91 91 HIS CA C 55.726 0.241 1 410 91 91 HIS CB C 28.697 0.241 1 411 91 91 HIS N N 120.461 0.002 1 412 92 92 LEU H H 8.125 0.01 1 413 92 92 LEU C C 177.343 0.241 1 414 92 92 LEU CA C 55.496 0.241 1 415 92 92 LEU CB C 42.215 0.241 1 416 92 92 LEU N N 122.609 0.002 1 417 93 93 GLN H H 8.349 0.01 1 418 93 93 GLN C C 176.084 0.241 1 419 93 93 GLN CA C 55.976 0.241 1 420 93 93 GLN CB C 29.433 0.241 1 421 93 93 GLN N N 121.210 0.002 1 422 94 94 THR H H 8.129 0.01 1 423 94 94 THR C C 174.541 0.241 1 424 94 94 THR CA C 62.012 0.241 1 425 94 94 THR CB C 69.742 0.241 1 426 94 94 THR N N 116.112 0.002 1 427 95 95 ILE H H 8.139 0.01 1 428 95 95 ILE C C 176.246 0.241 1 429 95 95 ILE CA C 61.045 0.241 1 430 95 95 ILE CB C 38.600 0.241 1 431 95 95 ILE N N 123.054 0.002 1 432 96 96 SER H H 8.307 0.01 1 433 96 96 SER C C 174.215 0.241 1 434 96 96 SER CA C 58.387 0.241 1 435 96 96 SER CB C 63.711 0.241 1 436 96 96 SER N N 119.757 0.002 1 437 97 97 ASN H H 8.388 0.01 1 438 97 97 ASN C C 175.231 0.241 1 439 97 97 ASN CA C 53.324 0.241 1 440 97 97 ASN CB C 38.595 0.241 1 441 97 97 ASN N N 121.093 0.002 1 442 98 98 LEU H H 8.148 0.01 1 443 98 98 LEU C C 177.668 0.241 1 444 98 98 LEU CA C 55.496 0.241 1 445 98 98 LEU CB C 42.157 0.241 1 446 98 98 LEU N N 122.299 0.002 1 447 99 99 SER H H 8.212 0.01 1 448 99 99 SER C C 174.743 0.241 1 449 99 99 SER CA C 58.631 0.241 1 450 99 99 SER CB C 63.701 0.241 1 451 99 99 SER N N 116.249 0.002 1 452 100 100 GLU H H 8.320 0.01 1 453 100 100 GLU C C 176.328 0.241 1 454 100 100 GLU CA C 56.711 0.241 1 455 100 100 GLU CB C 29.902 0.241 1 456 100 100 GLU N N 122.308 0.002 1 457 101 101 ASN H H 8.315 0.01 1 458 101 101 ASN C C 175.150 0.241 1 459 101 101 ASN CA C 53.343 0.241 1 460 101 101 ASN CB C 38.833 0.241 1 461 101 101 ASN N N 119.128 0.002 1 462 102 102 GLN H H 8.232 0.01 1 463 102 102 GLN C C 175.759 0.241 1 464 102 102 GLN CA C 56.213 0.241 1 465 102 102 GLN CB C 29.433 0.241 1 466 102 102 GLN N N 120.924 0.002 1 467 103 103 ALA H H 8.295 0.01 1 468 103 103 ALA C C 177.872 0.241 1 469 103 103 ALA CA C 52.600 0.241 1 470 103 103 ALA CB C 19.053 0.241 1 471 103 103 ALA N N 125.322 0.002 1 472 104 104 SER H H 8.236 0.01 1 473 104 104 SER C C 174.743 0.241 1 474 104 104 SER CA C 58.387 0.241 1 475 104 104 SER CB C 63.704 0.241 1 476 104 104 SER N N 115.406 0.002 1 477 105 105 GLU H H 8.407 0.01 1 478 105 105 GLU C C 176.571 0.241 1 479 105 105 GLU CA C 56.699 0.241 1 480 105 105 GLU CB C 29.903 0.241 1 481 105 105 GLU N N 122.700 0.002 1 482 106 106 GLU H H 8.300 0.01 1 483 106 106 GLU C C 176.574 0.241 1 484 106 106 GLU CA C 56.677 0.241 1 485 106 106 GLU CB C 29.906 0.241 1 486 106 106 GLU N N 121.076 0.002 1 487 107 107 GLU C C 176.449 0.241 1 488 107 107 GLU CA C 56.461 0.241 1 489 107 107 GLU CB C 29.917 0.241 1 490 108 108 ASP H H 8.324 0.01 1 491 108 108 ASP C C 176.571 0.241 1 492 108 108 ASP CA C 54.290 0.241 1 493 108 108 ASP CB C 41.013 0.241 1 494 108 108 ASP N N 121.458 0.002 1 495 109 109 GLU H H 8.379 0.01 1 496 109 109 GLU C C 176.937 0.241 1 497 109 109 GLU CA C 56.946 0.241 1 498 109 109 GLU CB C 29.661 0.241 1 499 109 109 GLU N N 121.397 0.002 1 500 110 110 LEU H H 8.183 0.01 1 501 110 110 LEU C C 178.359 0.241 1 502 110 110 LEU CA C 55.735 0.241 1 503 110 110 LEU CB C 41.970 0.241 1 504 110 110 LEU N N 121.573 0.002 1 505 111 111 GLY H H 8.202 0.01 1 506 111 111 GLY C C 174.581 0.241 1 507 111 111 GLY CA C 45.598 0.241 1 508 111 111 GLY N N 108.930 0.002 1 509 112 112 GLU H H 8.193 0.01 1 510 112 112 GLU C C 176.815 0.241 1 511 112 112 GLU CA C 56.702 0.241 1 512 112 112 GLU CB C 29.903 0.241 1 513 112 112 GLU N N 120.713 0.002 1 514 113 113 LEU H H 8.169 0.01 1 515 113 113 LEU C C 177.706 0.241 1 516 113 113 LEU CA C 55.501 0.241 1 517 113 113 LEU CB C 41.736 0.241 1 518 113 113 LEU N N 122.251 0.002 1 519 114 114 ARG H H 8.129 0.01 1 520 114 114 ARG C C 176.612 0.241 1 521 114 114 ARG CA C 56.460 0.241 1 522 114 114 ARG CB C 30.633 0.241 1 523 114 114 ARG N N 121.614 0.002 1 524 115 115 GLU H H 8.266 0.01 1 525 115 115 GLU C C 176.572 0.241 1 526 115 115 GLU CA C 56.583 0.241 1 527 115 115 GLU CB C 29.900 0.241 1 528 115 115 GLU N N 121.272 0.002 1 529 116 116 LEU H H 8.106 0.01 1 530 116 116 LEU C C 177.790 0.241 1 531 116 116 LEU CA C 55.491 0.241 1 532 116 116 LEU CB C 42.220 0.241 1 533 116 116 LEU N N 122.428 0.002 1 534 117 117 GLY H H 8.159 0.01 1 535 117 117 GLY C C 173.402 0.241 1 536 117 117 GLY CA C 45.102 0.241 1 537 117 117 GLY N N 108.453 0.002 1 538 118 118 TYR H H 7.846 0.01 1 539 118 118 TYR C C 173.971 0.241 1 540 118 118 TYR CA C 55.741 0.241 1 541 118 118 TYR CB C 37.883 0.241 1 542 118 118 TYR N N 120.774 0.002 1 543 119 119 PRO C C 176.084 0.241 1 544 119 119 PRO CA C 63.460 0.241 1 545 119 119 PRO CB C 31.846 0.241 1 546 120 120 GLN H H 7.968 0.01 1 547 120 120 GLN C C 175.476 0.241 1 548 120 120 GLN CA C 57.187 0.241 1 549 120 120 GLN CB C 30.628 0.241 1 550 120 120 GLN N N 126.008 0.002 1 stop_ save_