data_27911 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR chemical shift assignments of cAMP-regulated phosphoprotein-19 and -16 (ARPP19 and ARPP16) ; _BMRB_accession_number 27911 _BMRB_flat_file_name bmr27911.str _Entry_type original _Submission_date 2019-05-15 _Accession_date 2019-05-15 _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 Thapa Chandan J. . 2 Pentikainen Ulla . . 3 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 185 "13C chemical shifts" 279 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-28 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27912 ARPP19 stop_ _Original_release_date 2019-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N NMR chemical shift assignments of cAMP-regulated phosphoprotein-19 and -16 (ARPP19 and ARPP16) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32468417 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thapa Chandan J. . 2 Haataja Tatu . . 3 Pentikainen Ulla . . 4 Permi Perttu . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 227 _Page_last 231 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ARPP-16 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ARPP-16 $ARPP-16 stop_ _System_molecular_weight 10722.26 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ARPP-16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ARPP-16 _Molecular_mass 10722.26 _Mol_thiol_state 'not present' loop_ _Biological_function 'Protein phosphatase 2A inhibitor, regulator of mitotic cell cycle.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; SMEDKVTSPEKAEEAKLKAR YPHLGQKPGGSDFLRKRLQK GQKYFDSGDYNMAKAKMKNK QLPTAAPDKTEVTGDHIPTP QDLPQRKPSLVASKLAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 SER 2 1 MET 3 2 GLU 4 3 ASP 5 4 LYS 6 5 VAL 7 6 THR 8 7 SER 9 8 PRO 10 9 GLU 11 10 LYS 12 11 ALA 13 12 GLU 14 13 GLU 15 14 ALA 16 15 LYS 17 16 LEU 18 17 LYS 19 18 ALA 20 19 ARG 21 20 TYR 22 21 PRO 23 22 HIS 24 23 LEU 25 24 GLY 26 25 GLN 27 26 LYS 28 27 PRO 29 28 GLY 30 29 GLY 31 30 SER 32 31 ASP 33 32 PHE 34 33 LEU 35 34 ARG 36 35 LYS 37 36 ARG 38 37 LEU 39 38 GLN 40 39 LYS 41 40 GLY 42 41 GLN 43 42 LYS 44 43 TYR 45 44 PHE 46 45 ASP 47 46 SER 48 47 GLY 49 48 ASP 50 49 TYR 51 50 ASN 52 51 MET 53 52 ALA 54 53 LYS 55 54 ALA 56 55 LYS 57 56 MET 58 57 LYS 59 58 ASN 60 59 LYS 61 60 GLN 62 61 LEU 63 62 PRO 64 63 THR 65 64 ALA 66 65 ALA 67 66 PRO 68 67 ASP 69 68 LYS 70 69 THR 71 70 GLU 72 71 VAL 73 72 THR 74 73 GLY 75 74 ASP 76 75 HIS 77 76 ILE 78 77 PRO 79 78 THR 80 79 PRO 81 80 GLN 82 81 ASP 83 82 LEU 84 83 PRO 85 84 GLN 86 85 ARG 87 86 LYS 88 87 PRO 89 88 SER 90 89 LEU 91 90 VAL 92 91 ALA 93 92 SER 94 93 LYS 95 94 LEU 96 95 ALA 97 96 GLY 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 $ARPP-16 Human 9606 Eukaryota Metazoa Homo sapiens ARPP19 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 $ARPP-16 'recombinant technology' . Escherichia coli BL21-Gold pGTvL1-SGC 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 $ARPP-16 0.4 mM '[U-98% 15N]' NaH2PO4 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ARPP-16 0.4 mM '[U-98% 13C; U-98% 15N]' KCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'NMRFAM-SPARKY 1.2 powered by Sparky 3.115' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker Avance III HD 800 MHz spectrometer equipped with 5-mm 1H, 13C, 15N triple resonance TCI CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_i(HCA)CO(CA)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D i(HCA)CO(CA)NH' _Sample_label $sample_2 save_ save_3D_iHA(CA)NCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D iHA(CA)NCO' _Sample_label $sample_2 save_ save_3D_HA(CA)CON_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)CON' _Sample_label $sample_2 save_ save_3D_HA(CA)CON(CA)HA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)CON(CA)HA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 50 mM of NaH2PO4 100 mM of KCl ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D i(HCA)CO(CA)NH' '3D iHA(CA)NCO' '3D HA(CA)CON' '3D HA(CA)CON(CA)HA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ARPP-16 _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 2 MET HA H 4.327 0.000 1 2 1 2 MET C C 176.257 0.002 1 3 1 2 MET CA C 55.977 0.002 1 4 1 2 MET CB C 32.376 0.012 1 5 1 2 MET N N 121.178 0.000 1 6 2 3 GLU H H 8.421 0.001 1 7 2 3 GLU HA H 4.092 0.001 1 8 2 3 GLU C C 176.111 0.002 1 9 2 3 GLU CA C 56.990 0.028 1 10 2 3 GLU CB C 29.852 0.027 1 11 2 3 GLU N N 121.122 0.005 1 12 3 4 ASP H H 8.072 0.003 1 13 3 4 ASP HA H 4.412 0.002 1 14 3 4 ASP C C 175.998 0.001 1 15 3 4 ASP CA C 54.312 0.017 1 16 3 4 ASP CB C 40.924 0.007 1 17 3 4 ASP N N 120.951 0.023 1 18 4 5 LYS H H 8.005 0.002 1 19 4 5 LYS HA H 4.183 0.002 1 20 4 5 LYS C C 176.387 0.010 1 21 4 5 LYS CA C 56.136 0.043 1 22 4 5 LYS CB C 32.817 0.057 1 23 4 5 LYS N N 121.095 0.028 1 24 5 6 VAL H H 8.016 0.002 1 25 5 6 VAL HA H 4.003 0.001 1 26 5 6 VAL C C 176.295 0.006 1 27 5 6 VAL CA C 62.443 0.058 1 28 5 6 VAL CB C 32.621 0.032 1 29 5 6 VAL N N 121.278 0.117 1 30 6 7 THR H H 8.135 0.001 1 31 6 7 THR HA H 4.204 0.000 1 32 6 7 THR C C 174.088 0.002 1 33 6 7 THR CA C 61.726 0.065 1 34 6 7 THR CB C 69.680 0.028 1 35 6 7 THR N N 118.533 0.007 1 36 7 8 SER H H 8.206 0.001 1 37 7 8 SER C C 172.901 0.007 1 38 7 8 SER CA C 56.284 0.000 1 39 7 8 SER CB C 63.188 0.000 1 40 7 8 SER N N 119.634 0.018 1 41 8 9 PRO HA H 4.250 0.000 1 42 8 9 PRO C C 177.470 0.016 1 43 8 9 PRO CA C 63.873 0.000 1 44 8 9 PRO CB C 31.896 0.000 1 45 8 9 PRO N N 137.947 0.008 1 46 9 10 GLU H H 8.473 0.001 1 47 9 10 GLU HA H 4.050 0.002 1 48 9 10 GLU C C 177.270 0.026 1 49 9 10 GLU CA C 57.529 0.063 1 50 9 10 GLU CB C 29.549 0.009 1 51 9 10 GLU N N 120.007 0.015 1 52 10 11 LYS H H 8.020 0.002 1 53 10 11 LYS HA H 4.107 0.000 1 54 10 11 LYS C C 177.245 0.018 1 55 10 11 LYS CA C 56.779 0.040 1 56 10 11 LYS CB C 32.464 0.002 1 57 10 11 LYS N N 121.881 0.011 1 58 11 12 ALA H H 8.135 0.001 1 59 11 12 ALA HA H 4.083 0.001 1 60 11 12 ALA C C 178.845 0.019 1 61 11 12 ALA CA C 53.524 0.040 1 62 11 12 ALA CB C 18.644 0.012 1 63 11 12 ALA N N 124.782 0.022 1 64 12 13 GLU H H 8.212 0.002 1 65 12 13 GLU HA H 4.021 0.000 1 66 12 13 GLU C C 177.620 0.011 1 67 12 13 GLU CA C 57.554 0.026 1 68 12 13 GLU CB C 29.577 0.012 1 69 12 13 GLU N N 119.333 0.006 1 70 13 14 GLU H H 8.050 0.002 1 71 13 14 GLU HA H 3.963 0.001 1 72 13 14 GLU C C 177.394 0.009 1 73 13 14 GLU CA C 58.052 0.039 1 74 13 14 GLU CB C 29.718 0.053 1 75 13 14 GLU N N 121.040 0.021 1 76 14 15 ALA H H 7.953 0.001 1 77 14 15 ALA HA H 4.025 0.003 1 78 14 15 ALA C C 179.048 0.015 1 79 14 15 ALA CA C 53.810 0.023 1 80 14 15 ALA CB C 18.487 0.023 1 81 14 15 ALA N N 122.686 0.016 1 82 15 16 LYS H H 7.779 0.002 1 83 15 16 LYS HA H 4.009 0.001 1 84 15 16 LYS C C 177.622 0.012 1 85 15 16 LYS CA C 57.540 0.008 1 86 15 16 LYS CB C 32.509 0.021 1 87 15 16 LYS N N 118.840 0.007 1 88 16 17 LEU H H 7.773 0.001 1 89 16 17 LEU HA H 4.074 0.000 1 90 16 17 LEU C C 177.993 0.007 1 91 16 17 LEU CA C 56.078 0.036 1 92 16 17 LEU CB C 41.823 0.083 1 93 16 17 LEU N N 120.965 0.011 1 94 17 18 LYS H H 7.863 0.005 1 95 17 18 LYS HA H 4.005 0.002 1 96 17 18 LYS C C 176.671 0.009 1 97 17 18 LYS CA C 56.980 0.020 1 98 17 18 LYS CB C 32.598 0.039 1 99 17 18 LYS N N 120.082 0.037 1 100 18 19 ALA H H 7.702 0.002 1 101 18 19 ALA HA H 4.055 0.002 1 102 18 19 ALA C C 177.539 0.020 1 103 18 19 ALA CA C 52.662 0.018 1 104 18 19 ALA CB C 18.800 0.020 1 105 18 19 ALA N N 122.533 0.030 1 106 19 20 ARG H H 7.755 0.001 1 107 19 20 ARG HA H 4.004 0.002 1 108 19 20 ARG C C 175.610 0.007 1 109 19 20 ARG CA C 56.505 0.125 1 110 19 20 ARG CB C 30.830 0.040 1 111 19 20 ARG N N 118.861 0.021 1 112 20 21 TYR H H 7.860 0.002 1 113 20 21 TYR HA H 4.752 0.001 1 114 20 21 TYR C C 173.837 0.008 1 115 20 21 TYR CA C 57.502 0.000 1 116 20 21 TYR CB C 38.199 0.000 1 117 20 21 TYR N N 119.903 0.090 1 118 21 22 PRO HA H 4.255 0.007 1 119 21 22 PRO C C 176.738 0.007 1 120 21 22 PRO CA C 63.644 0.000 1 121 21 22 PRO CB C 31.690 0.000 1 122 21 22 PRO N N 136.442 0.017 1 123 22 23 HIS H H 8.113 0.002 1 124 22 23 HIS HA H 4.476 0.002 1 125 22 23 HIS C C 175.548 0.009 1 126 22 23 HIS CA C 56.295 0.054 1 127 22 23 HIS CB C 30.235 0.055 1 128 22 23 HIS N N 118.336 0.014 1 129 23 24 LEU H H 7.883 0.005 1 130 23 24 LEU HA H 4.152 0.001 1 131 23 24 LEU C C 177.641 0.009 1 132 23 24 LEU CA C 55.411 0.046 1 133 23 24 LEU CB C 42.039 0.063 1 134 23 24 LEU N N 123.047 0.066 1 135 24 25 GLY H H 8.230 0.002 1 136 24 25 GLY HA2 H 3.779 0.001 1 137 24 25 GLY HA3 H 3.779 0.001 1 138 24 25 GLY C C 173.836 0.001 1 139 24 25 GLY CA C 45.212 0.022 1 140 24 25 GLY N N 109.164 0.035 1 141 25 26 GLN H H 7.966 0.002 1 142 25 26 GLN HA H 4.178 0.001 1 143 25 26 GLN C C 175.649 0.007 1 144 25 26 GLN CA C 55.492 0.032 1 145 25 26 GLN CB C 29.560 0.032 1 146 25 26 GLN N N 119.411 0.021 1 147 26 27 LYS H H 8.251 0.002 1 148 26 27 LYS HA H 4.404 0.001 1 149 26 27 LYS C C 174.419 0.004 1 150 26 27 LYS CA C 54.181 0.000 1 151 26 27 LYS CB C 32.303 0.000 1 152 26 27 LYS N N 123.840 0.038 1 153 27 28 PRO HA H 4.217 0.003 1 154 27 28 PRO C C 177.357 0.005 1 155 27 28 PRO CA C 63.403 0.043 1 156 27 28 PRO CB C 31.877 0.035 1 157 27 28 PRO N N 137.474 0.006 1 158 28 29 GLY H H 8.351 0.002 1 159 28 29 GLY HA2 H 3.813 0.002 1 160 28 29 GLY HA3 H 3.813 0.002 1 161 28 29 GLY C C 174.684 0.006 1 162 28 29 GLY CA C 45.184 0.011 1 163 28 29 GLY N N 109.726 0.018 1 164 29 30 GLY H H 8.175 0.001 1 165 29 30 GLY HA2 H 3.872 0.000 1 166 29 30 GLY HA3 H 3.872 0.000 1 167 29 30 GLY C C 174.432 0.009 1 168 29 30 GLY CA C 45.172 0.000 1 169 29 30 GLY N N 108.611 0.007 1 170 30 31 SER H H 8.236 0.000 1 171 30 31 SER HA H 4.268 0.002 1 172 30 31 SER C C 174.672 0.008 1 173 30 31 SER N N 115.858 0.589 1 174 31 32 ASP H H 8.293 0.000 1 175 31 32 ASP HA H 4.376 0.002 1 176 31 32 ASP C C 176.494 0.020 1 177 31 32 ASP CA C 55.038 0.008 1 178 31 32 ASP CB C 40.724 0.019 1 179 31 32 ASP N N 122.276 0.027 1 180 32 33 PHE H H 7.872 0.001 1 181 32 33 PHE HA H 4.269 0.000 1 182 32 33 PHE C C 176.207 0.007 1 183 32 33 PHE CA C 53.865 8.596 1 184 32 33 PHE CB C 38.969 0.016 1 185 32 33 PHE N N 119.667 0.023 1 186 33 34 LEU H H 7.788 0.002 1 187 33 34 LEU HA H 3.992 0.004 1 188 33 34 LEU C C 177.606 0.012 1 189 33 34 LEU CA C 55.829 0.024 1 190 33 34 LEU CB C 41.853 0.078 1 191 33 34 LEU N N 121.258 0.074 1 192 34 35 ARG H H 7.836 0.002 1 193 34 35 ARG HA H 4.008 0.000 1 194 34 35 ARG C C 176.814 0.005 1 195 34 35 ARG CA C 56.657 0.078 1 196 34 35 ARG CB C 30.273 0.021 1 197 34 35 ARG N N 120.122 0.020 1 198 35 36 LYS H H 7.922 0.002 1 199 35 36 LYS HA H 4.037 0.003 1 200 35 36 LYS C C 176.823 0.010 1 201 35 36 LYS CA C 57.032 0.044 1 202 35 36 LYS CB C 32.666 0.029 1 203 35 36 LYS N N 120.717 0.029 1 204 36 37 ARG H H 7.968 0.005 1 205 36 37 ARG C C 176.417 0.005 1 206 36 37 ARG CA C 56.494 0.047 1 207 36 37 ARG CB C 30.453 0.012 1 208 36 37 ARG N N 120.966 0.040 1 209 37 38 LEU H H 7.986 0.001 1 210 37 38 LEU HA H 4.149 0.003 1 211 37 38 LEU C C 177.350 0.012 1 212 37 38 LEU CA C 55.274 0.000 1 213 37 38 LEU CB C 42.123 0.000 1 214 37 38 LEU N N 122.287 0.024 1 215 38 39 GLN H H 8.076 0.002 1 216 38 39 GLN HA H 4.145 0.002 1 217 38 39 GLN C C 175.918 0.045 1 218 38 39 GLN CA C 55.703 0.093 1 219 38 39 GLN CB C 29.614 0.167 1 220 38 39 GLN N N 120.760 0.073 1 221 39 40 LYS H H 8.170 0.001 1 222 39 40 LYS HA H 4.068 0.000 1 223 39 40 LYS C C 177.079 0.006 1 224 39 40 LYS CA C 56.884 0.000 1 225 39 40 LYS CB C 32.739 0.000 1 226 39 40 LYS N N 122.200 0.013 1 227 40 41 GLY H H 8.334 0.001 1 228 40 41 GLY C C 173.980 0.015 1 229 40 41 GLY CA C 45.235 0.034 1 230 40 41 GLY N N 110.228 0.000 1 231 41 42 GLN H H 7.978 0.001 1 232 41 42 GLN HA H 4.107 0.000 1 233 41 42 GLN C C 175.678 0.005 1 234 41 42 GLN CA C 55.817 0.043 1 235 41 42 GLN CB C 29.524 0.047 1 236 41 42 GLN N N 119.761 0.030 1 237 42 43 LYS H H 8.159 0.002 1 238 42 43 LYS HA H 4.058 0.003 1 239 42 43 LYS C C 175.882 0.003 1 240 42 43 LYS CA C 56.601 0.013 1 241 42 43 LYS CB C 32.784 0.050 1 242 42 43 LYS N N 121.951 0.072 1 243 43 44 TYR H H 7.924 0.009 1 244 43 44 TYR HA H 4.351 0.001 1 245 43 44 TYR C C 175.157 0.015 1 246 43 44 TYR CA C 57.819 0.032 1 247 43 44 TYR CB C 38.913 0.009 1 248 43 44 TYR N N 120.298 0.050 1 249 44 45 PHE H H 7.913 0.002 1 250 44 45 PHE HA H 4.386 0.001 1 251 44 45 PHE C C 174.744 0.017 1 252 44 45 PHE CA C 57.551 0.049 1 253 44 45 PHE CB C 39.775 0.034 1 254 44 45 PHE N N 121.553 0.093 1 255 45 46 ASP H H 8.111 0.001 1 256 45 46 ASP HA H 4.444 0.000 1 257 45 46 ASP C C 175.979 0.000 1 258 45 46 ASP CA C 53.892 0.050 1 259 45 46 ASP CB C 41.533 0.007 1 260 45 46 ASP N N 122.340 0.021 1 261 46 47 SER H H 8.117 0.002 1 262 46 47 SER HA H 4.200 0.001 1 263 46 47 SER C C 175.173 0.007 1 264 46 47 SER CA C 58.836 0.053 1 265 46 47 SER CB C 63.695 0.032 1 266 46 47 SER N N 116.865 0.018 1 267 47 48 GLY H H 8.332 0.002 1 268 47 48 GLY HA2 H 3.767 0.001 1 269 47 48 GLY HA3 H 3.767 0.001 1 270 47 48 GLY C C 173.971 0.002 1 271 47 48 GLY CA C 45.602 0.013 1 272 47 48 GLY N N 110.536 0.006 1 273 48 49 ASP H H 7.939 0.001 1 274 48 49 ASP HA H 4.402 0.000 1 275 48 49 ASP C C 176.410 0.012 1 276 48 49 ASP CA C 54.332 0.033 1 277 48 49 ASP CB C 40.960 0.005 1 278 48 49 ASP N N 120.261 0.029 1 279 49 50 TYR H H 7.953 0.004 1 280 49 50 TYR HA H 4.250 0.001 1 281 49 50 TYR C C 175.938 0.015 1 282 49 50 TYR CA C 58.658 0.018 1 283 49 50 TYR CB C 38.273 0.012 1 284 49 50 TYR N N 120.996 0.045 1 285 50 51 ASN H H 8.090 0.002 1 286 50 51 ASN HA H 4.394 0.000 1 287 50 51 ASN C C 175.797 0.010 1 288 50 51 ASN CA C 53.841 0.036 1 289 50 51 ASN CB C 38.456 0.032 1 290 50 51 ASN N N 119.405 0.012 1 291 51 52 MET H H 8.023 0.003 1 292 51 52 MET HA H 4.170 0.001 1 293 51 52 MET C C 176.529 0.010 1 294 51 52 MET CA C 56.394 0.018 1 295 51 52 MET CB C 32.341 0.026 1 296 51 52 MET N N 120.588 0.019 1 297 52 53 ALA H H 7.962 0.001 1 298 52 53 ALA HA H 4.050 0.001 1 299 52 53 ALA C C 178.560 0.018 1 300 52 53 ALA CA C 53.387 0.008 1 301 52 53 ALA CB C 18.563 0.008 1 302 52 53 ALA N N 123.488 0.015 1 303 53 54 LYS H H 7.890 0.001 1 304 53 54 LYS HA H 4.011 0.000 1 305 53 54 LYS C C 177.070 0.010 1 306 53 54 LYS CA C 56.944 0.004 1 307 53 54 LYS CB C 32.520 0.011 1 308 53 54 LYS N N 119.097 0.019 1 309 54 55 ALA H H 7.867 0.001 1 310 54 55 ALA HA H 4.066 0.002 1 311 54 55 ALA C C 178.124 0.008 1 312 54 55 ALA CA C 53.045 0.013 1 313 54 55 ALA CB C 18.822 0.031 1 314 54 55 ALA N N 123.353 0.018 1 315 55 56 LYS H H 7.923 0.001 1 316 55 56 LYS HA H 4.091 0.003 1 317 55 56 LYS C C 176.874 0.003 1 318 55 56 LYS CA C 56.659 0.122 1 319 55 56 LYS CB C 32.701 0.005 1 320 55 56 LYS N N 119.039 0.024 1 321 56 57 MET H H 7.940 0.002 1 322 56 57 MET HA H 4.263 0.001 1 323 56 57 MET C C 176.271 0.005 1 324 56 57 MET CA C 55.633 0.015 1 325 56 57 MET CB C 32.775 0.023 1 326 56 57 MET N N 120.244 0.026 1 327 57 58 LYS H H 8.066 0.001 1 328 57 58 LYS HA H 4.107 0.000 1 329 57 58 LYS C C 176.267 0.007 1 330 57 58 LYS CA C 56.688 0.000 1 331 57 58 LYS CB C 32.754 0.000 1 332 57 58 LYS N N 121.924 0.012 1 333 58 59 ASN H H 8.216 0.004 1 334 58 59 ASN HA H 4.505 0.002 1 335 58 59 ASN C C 175.021 0.002 1 336 58 59 ASN CA C 54.337 0.008 1 337 58 59 ASN CB C 38.687 0.006 1 338 58 59 ASN N N 119.258 0.008 1 339 59 60 LYS H H 8.092 0.002 1 340 59 60 LYS HA H 4.123 0.003 1 341 59 60 LYS C C 176.089 0.012 1 342 59 60 LYS CA C 56.380 0.026 1 343 59 60 LYS CB C 32.822 0.023 1 344 59 60 LYS N N 121.476 0.034 1 345 60 61 GLN H H 8.179 0.001 1 346 60 61 GLN HA H 4.171 0.002 1 347 60 61 GLN C C 175.498 0.001 1 348 60 61 GLN CA C 55.467 0.015 1 349 60 61 GLN CB C 29.364 0.005 1 350 60 61 GLN N N 121.134 0.009 1 351 61 62 LEU H H 8.139 0.001 1 352 61 62 LEU HA H 4.452 0.001 1 353 61 62 LEU C C 175.261 0.002 1 354 61 62 LEU CA C 52.995 0.000 1 355 61 62 LEU CB C 41.538 0.000 1 356 61 62 LEU N N 125.009 0.008 1 357 62 63 PRO HA H 4.343 0.001 1 358 62 63 PRO C C 176.864 0.004 1 359 62 63 PRO CA C 63.062 0.026 1 360 62 63 PRO CB C 31.896 0.006 1 361 62 63 PRO N N 135.835 0.003 1 362 63 64 THR H H 7.968 0.001 1 363 63 64 THR HA H 4.110 0.002 1 364 63 64 THR C C 173.995 0.003 1 365 63 64 THR CA C 61.595 0.029 1 366 63 64 THR CB C 69.715 0.016 1 367 63 64 THR N N 114.104 0.009 1 368 64 65 ALA H H 8.091 0.001 1 369 64 65 ALA HA H 4.181 0.002 1 370 64 65 ALA C C 176.740 0.007 1 371 64 65 ALA CA C 51.971 0.020 1 372 64 65 ALA CB C 19.412 0.010 1 373 64 65 ALA N N 126.593 0.008 1 374 65 66 ALA H H 8.165 0.001 1 375 65 66 ALA HA H 4.427 0.000 1 376 65 66 ALA C C 175.507 0.005 1 377 65 66 ALA CA C 50.270 0.000 1 378 65 66 ALA CB C 18.157 0.000 1 379 65 66 ALA N N 124.996 0.007 1 380 66 67 PRO HA H 4.256 0.001 1 381 66 67 PRO C C 176.516 0.004 1 382 66 67 PRO CA C 63.031 0.030 1 383 66 67 PRO CB C 31.852 0.041 1 384 66 67 PRO N N 135.309 0.004 1 385 67 68 ASP H H 8.248 0.001 1 386 67 68 ASP HA H 4.395 0.001 1 387 67 68 ASP C C 176.184 0.004 1 388 67 68 ASP CA C 54.186 0.012 1 389 67 68 ASP CB C 41.059 0.017 1 390 67 68 ASP N N 120.017 0.007 1 391 68 69 LYS H H 8.107 0.002 1 392 68 69 LYS HA H 4.235 0.000 1 393 68 69 LYS C C 176.508 0.014 1 394 68 69 LYS CA C 56.180 0.030 1 395 68 69 LYS CB C 32.737 0.056 1 396 68 69 LYS N N 121.515 0.008 1 397 69 70 THR H H 8.090 0.001 1 398 69 70 THR HA H 4.133 0.002 1 399 69 70 THR C C 174.402 0.004 1 400 69 70 THR CA C 62.298 0.021 1 401 69 70 THR CB C 69.648 0.013 1 402 69 70 THR N N 115.560 0.008 1 403 70 71 GLU H H 8.267 0.001 1 404 70 71 GLU HA H 4.196 0.001 1 405 70 71 GLU C C 176.168 0.005 1 406 70 71 GLU CA C 56.409 0.026 1 407 70 71 GLU CB C 30.323 0.005 1 408 70 71 GLU N N 123.542 0.005 1 409 71 72 VAL H H 8.115 0.003 1 410 71 72 VAL HA H 4.046 0.001 1 411 71 72 VAL C C 176.242 0.008 1 412 71 72 VAL CA C 62.290 0.040 1 413 71 72 VAL CB C 32.479 0.041 1 414 71 72 VAL N N 121.515 0.009 1 415 72 73 THR H H 8.091 0.001 1 416 72 73 THR HA H 4.241 0.001 1 417 72 73 THR C C 174.870 0.004 1 418 72 73 THR CA C 61.678 0.050 1 419 72 73 THR CB C 69.824 0.015 1 420 72 73 THR N N 117.534 0.005 1 421 73 74 GLY H H 8.221 0.001 1 422 73 74 GLY HA2 H 3.832 0.000 1 423 73 74 GLY HA3 H 3.832 0.000 1 424 73 74 GLY C C 173.626 0.005 1 425 73 74 GLY CA C 45.177 0.010 1 426 73 74 GLY N N 110.697 0.007 1 427 74 75 ASP H H 8.095 0.001 1 428 74 75 ASP HA H 4.411 0.001 1 429 74 75 ASP C C 175.761 0.003 1 430 74 75 ASP CA C 54.249 0.020 1 431 74 75 ASP CB C 41.004 0.012 1 432 74 75 ASP N N 120.042 0.005 1 433 75 76 HIS H H 8.142 0.001 1 434 75 76 HIS HA H 4.443 0.001 1 435 75 76 HIS C C 174.543 0.002 1 436 75 76 HIS CA C 55.857 0.018 1 437 75 76 HIS CB C 30.213 0.017 1 438 75 76 HIS N N 119.148 0.006 1 439 76 77 ILE H H 7.920 0.001 1 440 76 77 ILE HA H 4.247 0.001 1 441 76 77 ILE C C 174.161 0.003 1 442 76 77 ILE CA C 58.361 0.000 1 443 76 77 ILE CB C 38.324 0.000 1 444 76 77 ILE N N 124.917 0.006 1 445 77 78 PRO HA H 4.310 0.003 1 446 77 78 PRO C C 176.578 0.005 1 447 77 78 PRO CA C 62.855 0.012 1 448 77 78 PRO CB C 32.062 0.030 1 449 77 78 PRO N N 139.446 0.002 1 450 78 79 THR H H 8.225 0.006 1 451 78 79 THR HA H 4.446 0.001 1 452 78 79 THR C C 173.261 0.073 1 453 78 79 THR CA C 59.807 0.000 1 454 78 79 THR CB C 69.614 0.000 1 455 78 79 THR N N 116.928 0.079 1 456 79 80 PRO HA H 4.238 0.000 1 457 79 80 PRO C C 176.927 0.004 1 458 79 80 PRO CA C 63.562 0.004 1 459 79 80 PRO CB C 31.946 0.006 1 460 79 80 PRO N N 138.566 0.001 1 461 80 81 GLN H H 8.241 0.001 1 462 80 81 GLN HA H 4.131 0.001 1 463 80 81 GLN C C 175.507 0.003 1 464 80 81 GLN CA C 55.839 0.026 1 465 80 81 GLN CB C 29.489 0.044 1 466 80 81 GLN N N 119.574 0.008 1 467 81 82 ASP H H 8.114 0.002 1 468 81 82 ASP HA H 4.439 0.001 1 469 81 82 ASP C C 175.589 0.002 1 470 81 82 ASP CA C 54.145 0.005 1 471 81 82 ASP CB C 40.955 0.064 1 472 81 82 ASP N N 120.983 0.033 1 473 82 83 LEU H H 7.901 0.001 1 474 82 83 LEU HA H 4.434 0.001 1 475 82 83 LEU C C 175.131 0.004 1 476 82 83 LEU CA C 55.355 0.000 1 477 82 83 LEU CB C 41.708 0.000 1 478 82 83 LEU N N 123.176 0.009 1 479 83 84 PRO HA H 4.244 0.001 1 480 83 84 PRO C C 176.829 0.007 1 481 83 84 PRO CA C 63.123 0.011 1 482 83 84 PRO CB C 31.843 0.005 1 483 83 84 PRO N N 136.097 0.002 1 484 84 85 GLN H H 8.280 0.001 1 485 84 85 GLN HA H 4.130 0.000 1 486 84 85 GLN C C 175.836 0.002 1 487 84 85 GLN CA C 55.635 0.072 1 488 84 85 GLN CB C 29.395 0.025 1 489 84 85 GLN N N 120.113 0.011 1 490 85 86 ARG H H 8.196 0.001 1 491 85 86 ARG HA H 4.165 0.001 1 492 85 86 ARG C C 175.834 0.006 1 493 85 86 ARG CA C 55.745 0.032 1 494 85 86 ARG CB C 30.742 0.024 1 495 85 86 ARG N N 122.583 0.008 1 496 86 87 LYS H H 8.280 0.001 1 497 86 87 LYS HA H 4.441 0.002 1 498 86 87 LYS C C 174.383 0.008 1 499 86 87 LYS CA C 54.177 0.000 1 500 86 87 LYS CB C 32.383 0.000 1 501 86 87 LYS N N 124.493 0.016 1 502 87 88 PRO HA H 4.277 0.005 1 503 87 88 PRO C C 176.747 0.005 1 504 87 88 PRO CA C 63.085 0.000 1 505 87 88 PRO CB C 31.966 0.031 1 506 87 88 PRO N N 136.882 0.013 1 507 88 89 SER H H 8.256 0.002 1 508 88 89 SER HA H 4.263 0.002 1 509 88 89 SER C C 174.445 0.003 1 510 88 89 SER CA C 58.184 0.020 1 511 88 89 SER CB C 63.635 0.054 1 512 88 89 SER N N 116.027 0.014 1 513 89 90 LEU H H 8.170 0.001 1 514 89 90 LEU HA H 4.235 0.002 1 515 89 90 LEU C C 177.163 0.007 1 516 89 90 LEU CA C 55.291 0.018 1 517 89 90 LEU CB C 42.220 0.014 1 518 89 90 LEU N N 124.495 0.008 1 519 90 91 VAL H H 7.905 0.001 1 520 90 91 VAL HA H 3.916 0.001 1 521 90 91 VAL C C 175.768 0.002 1 522 90 91 VAL CA C 62.237 0.004 1 523 90 91 VAL CB C 32.537 0.016 1 524 90 91 VAL N N 120.902 0.008 1 525 91 92 ALA H H 8.208 0.001 1 526 91 92 ALA HA H 4.162 0.002 1 527 91 92 ALA C C 177.633 0.004 1 528 91 92 ALA CA C 52.596 0.017 1 529 91 92 ALA CB C 19.069 0.003 1 530 91 92 ALA N N 127.840 0.010 1 531 92 93 SER H H 8.092 0.001 1 532 92 93 SER HA H 4.239 0.002 1 533 92 93 SER C C 174.433 0.005 1 534 92 93 SER CA C 58.365 0.034 1 535 92 93 SER CB C 63.687 0.017 1 536 92 93 SER N N 115.165 0.015 1 537 93 94 LYS H H 8.160 0.003 1 538 93 94 LYS HA H 4.187 0.002 1 539 93 94 LYS C C 176.316 0.004 1 540 93 94 LYS CA C 56.231 0.053 1 541 93 94 LYS CB C 32.811 0.039 1 542 93 94 LYS N N 123.070 0.012 1 543 94 95 LEU H H 8.054 0.001 1 544 94 95 LEU HA H 4.174 0.001 1 545 94 95 LEU C C 176.847 0.003 1 546 94 95 LEU CA C 55.162 0.027 1 547 94 95 LEU CB C 42.177 0.023 1 548 94 95 LEU N N 123.191 0.007 1 549 95 96 ALA H H 8.062 0.001 1 550 95 96 ALA HA H 4.192 0.001 1 551 95 96 ALA C C 176.791 0.002 1 552 95 96 ALA CA C 52.317 0.013 1 553 95 96 ALA CB C 19.399 0.013 1 554 95 96 ALA N N 124.835 0.008 1 555 96 97 GLY H H 7.717 0.001 1 556 96 97 GLY HA2 H 3.595 0.001 1 557 96 97 GLY HA3 H 3.595 0.001 1 558 96 97 GLY C C 178.964 0.014 1 559 96 97 GLY CA C 45.963 0.000 1 560 96 97 GLY N N 114.312 0.009 1 stop_ save_