data_5662 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Distinctive solution conformation of phosphatase inhibitor CPI-17 substituted with aspartate at the phosphorylation site threonine ; _BMRB_accession_number 5662 _BMRB_flat_file_name bmr5662.str _Entry_type original _Submission_date 2003-01-16 _Accession_date 2003-01-16 _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 Shin-ya Ohki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "13C chemical shifts" 183 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5663 'CPI-17 mutant T38D' stop_ _Original_release_date 2004-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Distinctive solution conformation of phosphatase inhibitor CPI-17 substituted with aspartate at the phosphorylation-site threonine residue. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12595264 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohki S. . . 2 Eto M. . . 3 Shimizu M. . . 4 Takada R. . . 5 Brautigan D. L. . 6 Kainosho M. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 326 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1539 _Page_last 1547 _Year 2003 _Details . loop_ _Keyword CPI-17 inhibitor 'protein phosphatase-1' stop_ save_ ################################## # Molecular system description # ################################## save_system_CPI-17 _Saveframe_category molecular_system _Mol_system_name CPI-17(22-120) _Abbreviation_common CPI-17 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CPI-17 22-120 domain' $CPI-17_(22-120) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CPI-17_(22-120) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CPI-17 _Abbreviation_common CPI-17 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GPGGSPGGLQKRHARVTVKY DRRELQRRLDVEKWIDGRLE ELYRGREADMPDEVNIDELL ELESEEERSRKIQGLLKSCT NPTENFVQELLVKLRGLHK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 GLY 2 23 PRO 3 24 GLY 4 25 GLY 5 26 SER 6 27 PRO 7 28 GLY 8 29 GLY 9 30 LEU 10 31 GLN 11 32 LYS 12 33 ARG 13 34 HIS 14 35 ALA 15 36 ARG 16 37 VAL 17 38 THR 18 39 VAL 19 40 LYS 20 41 TYR 21 42 ASP 22 43 ARG 23 44 ARG 24 45 GLU 25 46 LEU 26 47 GLN 27 48 ARG 28 49 ARG 29 50 LEU 30 51 ASP 31 52 VAL 32 53 GLU 33 54 LYS 34 55 TRP 35 56 ILE 36 57 ASP 37 58 GLY 38 59 ARG 39 60 LEU 40 61 GLU 41 62 GLU 42 63 LEU 43 64 TYR 44 65 ARG 45 66 GLY 46 67 ARG 47 68 GLU 48 69 ALA 49 70 ASP 50 71 MET 51 72 PRO 52 73 ASP 53 74 GLU 54 75 VAL 55 76 ASN 56 77 ILE 57 78 ASP 58 79 GLU 59 80 LEU 60 81 LEU 61 82 GLU 62 83 LEU 63 84 GLU 64 85 SER 65 86 GLU 66 87 GLU 67 88 GLU 68 89 ARG 69 90 SER 70 91 ARG 71 92 LYS 72 93 ILE 73 94 GLN 74 95 GLY 75 96 LEU 76 97 LEU 77 98 LYS 78 99 SER 79 100 CYS 80 101 THR 81 102 ASN 82 103 PRO 83 104 THR 84 105 GLU 85 106 ASN 86 107 PHE 87 108 VAL 88 109 GLN 89 110 GLU 90 111 LEU 91 112 LEU 92 113 VAL 93 114 LYS 94 115 LEU 95 116 ARG 96 117 GLY 97 118 LEU 98 119 HIS 99 120 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5175 CPI-17 86.87 86 100.00 100.00 3.85e-52 BMRB 5663 CPI-17_(22-120)_T38D 100.00 99 98.99 98.99 1.06e-61 PDB 1J2M "Solution Structure Of Cpi-17(22-120)" 100.00 99 100.00 100.00 7.72e-63 PDB 1J2N "Solution Structure Of Cpi-17(22-120) T38d" 100.00 99 98.99 98.99 1.06e-61 PDB 1K5O "Cpi-17(35-120) Deletion Mutant" 86.87 86 100.00 100.00 3.85e-52 PDB 2RLT "Phosphorylated Cpi-17 (22-120)" 100.00 99 98.99 98.99 8.41e-62 DBJ BAA22995 "17-kDa PKC-potentiated inhibitory protein of PP1 [Sus scrofa]" 100.00 147 100.00 100.00 4.77e-63 REF NP_001179999 "protein phosphatase 1 regulatory subunit 14A [Bos taurus]" 100.00 147 97.98 98.99 7.75e-62 REF NP_999502 "protein phosphatase 1 regulatory subunit 14A [Sus scrofa]" 100.00 147 100.00 100.00 4.77e-63 REF XP_004015712 "PREDICTED: protein phosphatase 1 regulatory subunit 14A [Ovis aries]" 100.00 153 97.98 98.99 1.05e-61 REF XP_004284289 "PREDICTED: protein phosphatase 1 regulatory subunit 14A [Orcinus orca]" 100.00 147 96.97 97.98 2.01e-60 REF XP_004330765 "PREDICTED: protein phosphatase 1 regulatory subunit 14A-like, partial [Tursiops truncatus]" 73.74 99 98.63 98.63 1.88e-41 SP O18734 "RecName: Full=Protein phosphatase 1 regulatory subunit 14A; AltName: Full=17 kDa PKC-potentiated inhibitory protein of PP1; Alt" 100.00 147 100.00 100.00 4.77e-63 TPG DAA19818 "TPA: protein phosphatase 1, regulatory (inhibitor) subunit 14A-like [Bos taurus]" 100.00 147 97.98 98.99 7.75e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CPI-17_(22-120) Cow 9913 Eukaryota Metazoa Bos taurus 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 $CPI-17_(22-120) 'recombinant technology' . . . . . 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 $CPI-17_(22-120) 1.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.2 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CPI-17 22-120 domain' _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 GLY HA2 H 4.09 . . 2 . 1 GLY H H 8.39 . . 3 . 1 GLY CA C 43.21 . . 4 . 3 GLY HA2 H 4.02 . . 5 . 3 GLY H H 8.5 . . 6 . 4 GLY HA2 H 3.99 . . 7 . 4 GLY H H 8.22 . . 8 . 4 GLY N N 108.69 . . 9 . 4 GLY CA C 43.82 . . 10 . 5 SER HA H 4.78 . . 11 . 5 SER HB2 H 3.88 . . 12 . 5 SER H H 8.21 . . 13 . 5 SER N N 116.97 . . 14 . 5 SER CA C 55.03 . . 15 . 5 SER CB C 62.42 . . 16 . 7 GLY HA2 H 3.99 . . 17 . 7 GLY H H 8.62 . . 18 . 7 GLY N N 109.98 . . 19 . 7 GLY CA C 41.02 . . 20 . 8 GLY HA2 H 4.11 . . 21 . 8 GLY H H 8.24 . . 22 . 8 GLY N N 108.95 . . 23 . 8 GLY CA C 43.99 . . 24 . 9 LEU HA H 4.2 . . 25 . 9 LEU HB2 H 1.78 . . 26 . 9 LEU HD1 H 0.91 . . 27 . 9 LEU HD2 H 0.91 . . 28 . 9 LEU H H 8.19 . . 29 . 9 LEU N N 121.91 . . 30 . 9 LEU CA C 54.16 . . 31 . 10 GLN CA C 54.92 . . 32 . 10 GLN CB C 31.68 . . 33 . 10 GLN NE2 N 112.91 . . 34 . 11 LYS HA H 4.27 . . 35 . 11 LYS HB2 H 1.74 . . 36 . 11 LYS H H 8.35 . . 37 . 11 LYS N N 122.21 . . 38 . 11 LYS CA C 61.04 . . 39 . 11 LYS CB C 29.5 . . 40 . 12 ARG H H 8.13 . . 41 . 12 ARG N N 120.86 . . 42 . 12 ARG CA C 54.44 . . 43 . 12 ARG CB C 28.02 . . 44 . 13 HIS HA H 3.86 . . 45 . 13 HIS HB2 H 2.19 . . 46 . 13 HIS H H 8.31 . . 47 . 13 HIS N N 122.95 . . 48 . 13 HIS CA C 54.96 . . 49 . 13 HIS CB C 28.92 . . 50 . 14 ALA HA H 4.36 . . 51 . 14 ALA HB H 1.38 . . 52 . 14 ALA H H 8.33 . . 53 . 14 ALA N N 125.55 . . 54 . 14 ALA CA C 51.19 . . 55 . 14 ALA CB C 17.81 . . 56 . 15 ARG HA H 4.31 . . 57 . 15 ARG HB2 H 1.84 . . 58 . 15 ARG HB3 H 1.72 . . 59 . 15 ARG HG2 H 1.61 . . 60 . 15 ARG HG3 H 1.59 . . 61 . 15 ARG HD2 H 3.18 . . 62 . 15 ARG HD3 H 3.18 . . 63 . 15 ARG H H 8.43 . . 64 . 15 ARG N N 121.21 . . 65 . 15 ARG CA C 54.67 . . 66 . 15 ARG CB C 29.39 . . 67 . 16 VAL HA H 4.19 . . 68 . 16 VAL HB H 2.07 . . 69 . 16 VAL HG1 H 0.93 . . 70 . 16 VAL H H 8.26 . . 71 . 16 VAL N N 121.99 . . 72 . 16 VAL CA C 61.08 . . 73 . 16 VAL CB C 31.57 . . 74 . 17 THR HA H 4.36 . . 75 . 17 THR HB H 4.15 . . 76 . 17 THR HG2 H 1.16 . . 77 . 17 THR H H 8.32 . . 78 . 17 THR N N 118.98 . . 79 . 17 THR CA C 60.57 . . 80 . 17 THR CB C 68.28 . . 81 . 18 VAL HA H 4.06 . . 82 . 18 VAL HB H 1.95 . . 83 . 18 VAL HG1 H 0.86 . . 84 . 18 VAL HG2 H 0.77 . . 85 . 18 VAL H H 8.07 . . 86 . 18 VAL N N 122.89 . . 87 . 18 VAL CA C 60.78 . . 88 . 18 VAL CB C 31.32 . . 89 . 19 LYS HA H 4.24 . . 90 . 19 LYS HB2 H 1.61 . . 91 . 19 LYS HG2 H 1.3 . . 92 . 19 LYS HG3 H 1.21 . . 93 . 19 LYS HE2 H 2.92 . . 94 . 19 LYS H H 8.21 . . 95 . 19 LYS N N 124.35 . . 96 . 19 LYS CA C 54.88 . . 97 . 19 LYS CB C 31.57 . . 98 . 20 TYR HA H 4.66 . . 99 . 20 TYR HB2 H 3.07 . . 100 . 20 TYR HB3 H 2.83 . . 101 . 20 TYR HD1 H 7.08 . . 102 . 20 TYR HE1 H 6.77 . . 103 . 20 TYR H H 7.98 . . 104 . 20 TYR N N 121.45 . . 105 . 20 TYR CA C 55.78 . . 106 . 20 TYR CB C 38.18 . . 107 . 21 ASP HA H 4.65 . . 108 . 21 ASP HB2 H 2.93 . . 109 . 21 ASP H H 8.46 . . 110 . 21 ASP N N 122.07 . . 111 . 21 ASP CA C 52.24 . . 112 . 21 ASP CB C 40.49 . . 113 . 22 ARG HA H 4.09 . . 114 . 22 ARG HB2 H 1.39 . . 115 . 22 ARG HG2 H 1.73 . . 116 . 22 ARG HD2 H 3.24 . . 117 . 22 ARG H H 8.6 . . 118 . 22 ARG N N 121.96 . . 119 . 22 ARG CA C 57.73 . . 120 . 22 ARG CB C 28.19 . . 121 . 23 ARG HA H 4.14 . . 122 . 23 ARG HB2 H 2.01 . . 123 . 23 ARG HD2 H 3.04 . . 124 . 23 ARG H H 8.34 . . 125 . 23 ARG N N 120.18 . . 126 . 23 ARG CA C 57.52 . . 127 . 23 ARG CB C 28.09 . . 128 . 24 GLU HA H 4.12 . . 129 . 24 GLU HB2 H 1.99 . . 130 . 24 GLU HB3 H 2.15 . . 131 . 24 GLU HG2 H 2.81 . . 132 . 24 GLU HG3 H 3.23 . . 133 . 24 GLU H H 8.21 . . 134 . 24 GLU N N 121.67 . . 135 . 24 GLU CA C 53.93 . . 136 . 24 GLU CB C 39.84 . . 137 . 25 LEU HA H 4.16 . . 138 . 25 LEU HB2 H 1.83 . . 139 . 25 LEU HB3 H 1.7 . . 140 . 25 LEU HG H 1.65 . . 141 . 25 LEU HD1 H 0.92 . . 142 . 25 LEU H H 8.28 . . 143 . 25 LEU N N 120.57 . . 144 . 25 LEU CA C 56.59 . . 145 . 25 LEU CB C 40.29 . . 146 . 26 GLN HA H 3.92 . . 147 . 26 GLN HB2 H 2.21 . . 148 . 26 GLN HG2 H 2.41 . . 149 . 26 GLN H H 8 . . 150 . 26 GLN N N 118.52 . . 151 . 26 GLN CA C 57.16 . . 152 . 26 GLN CB C 27.01 . . 153 . 26 GLN NE2 N 115.55 . . 154 . 27 ARG HA H 4.16 . . 155 . 27 ARG HG2 H 1.7 . . 156 . 27 ARG HG3 H 2.14 . . 157 . 27 ARG H H 7.89 . . 158 . 27 ARG N N 118.68 . . 159 . 27 ARG CA C 58.23 . . 160 . 27 ARG CB C 29.05 . . 161 . 28 ARG HA H 3.91 . . 162 . 28 ARG HB2 H 2.6 . . 163 . 28 ARG HB3 H 2.52 . . 164 . 28 ARG H H 8.04 . . 165 . 28 ARG N N 119.61 . . 166 . 28 ARG CA C 58.32 . . 167 . 28 ARG CB C 28.47 . . 168 . 29 LEU HA H 4.16 . . 169 . 29 LEU HB2 H 1.86 . . 170 . 29 LEU HB3 H 1.65 . . 171 . 29 LEU HG H 1.78 . . 172 . 29 LEU HD1 H 0.93 . . 173 . 29 LEU H H 8.35 . . 174 . 29 LEU N N 120.91 . . 175 . 29 LEU CA C 56.52 . . 176 . 29 LEU CB C 40.26 . . 177 . 30 ASP HA H 4.5 . . 178 . 30 ASP HB2 H 2.91 . . 179 . 30 ASP HB3 H 2.68 . . 180 . 30 ASP H H 8.41 . . 181 . 30 ASP N N 119.67 . . 182 . 30 ASP CA C 56.31 . . 183 . 30 ASP CB C 38.78 . . 184 . 31 VAL HA H 3.89 . . 185 . 31 VAL HB H 2.3 . . 186 . 31 VAL HG1 H 1.07 . . 187 . 31 VAL HG2 H 0.97 . . 188 . 31 VAL H H 7.93 . . 189 . 31 VAL N N 122.34 . . 190 . 31 VAL CA C 66.05 . . 191 . 31 VAL CB C 31.26 . . 192 . 32 GLU HA H 4 . . 193 . 32 GLU HB2 H 2.34 . . 194 . 32 GLU HB3 H 2.16 . . 195 . 32 GLU HG2 H 2.59 . . 196 . 32 GLU H H 8.57 . . 197 . 32 GLU N N 121.5 . . 198 . 32 GLU CA C 59.44 . . 199 . 32 GLU CB C 28 . . 200 . 33 LYS HA H 4.24 . . 201 . 33 LYS HB2 H 2.05 . . 202 . 33 LYS HB3 H 2.01 . . 203 . 33 LYS HG2 H 1.7 . . 204 . 33 LYS HG3 H 1.61 . . 205 . 33 LYS HD2 H 1.8 . . 206 . 33 LYS HD3 H 3.03 . . 207 . 33 LYS H H 8.44 . . 208 . 33 LYS N N 118.88 . . 209 . 33 LYS CA C 57.8 . . 210 . 33 LYS CB C 30.94 . . 211 . 34 TRP HA H 4.27 . . 212 . 34 TRP HB2 H 3.79 . . 213 . 34 TRP HB3 H 3.46 . . 214 . 34 TRP HD1 H 7.42 . . 215 . 34 TRP HE3 H 7.18 . . 216 . 34 TRP HH2 H 7.05 . . 217 . 34 TRP HZ2 H 7.68 . . 218 . 34 TRP HZ3 H 6.72 . . 219 . 34 TRP H H 8.15 . . 220 . 34 TRP N N 123.24 . . 221 . 34 TRP CA C 60.57 . . 222 . 34 TRP CB C 26.5 . . 223 . 35 ILE HA H 3.26 . . 224 . 35 ILE HB H 2.32 . . 225 . 35 ILE HG12 H 2.66 . . 226 . 35 ILE HG13 H 2.34 . . 227 . 35 ILE HG2 H 1.08 . . 228 . 35 ILE HD1 H 1.03 . . 229 . 35 ILE H H 9.12 . . 230 . 35 ILE N N 120.94 . . 231 . 35 ILE CA C 65.41 . . 232 . 35 ILE CB C 36.85 . . 233 . 36 ASP HA H 4.3 . . 234 . 36 ASP HB2 H 2.8 . . 235 . 36 ASP HB3 H 2.7 . . 236 . 36 ASP H H 8 . . 237 . 36 ASP N N 119.05 . . 238 . 36 ASP CA C 56.64 . . 239 . 36 ASP CB C 38.87 . . 240 . 37 GLY HA2 H 3.89 . . 241 . 37 GLY H H 7.82 . . 242 . 37 GLY N N 105.2 . . 243 . 37 GLY CA C 45.69 . . 244 . 38 ARG HA H 4.01 . . 245 . 38 ARG HB2 H 1.47 . . 246 . 38 ARG HB3 H 1.43 . . 247 . 38 ARG HD2 H 2.94 . . 248 . 38 ARG H H 7.85 . . 249 . 38 ARG N N 121.15 . . 250 . 38 ARG CA C 55.67 . . 251 . 38 ARG CB C 28.37 . . 252 . 39 LEU HA H 3.85 . . 253 . 39 LEU HB2 H 2 . . 254 . 39 LEU HB3 H 1.33 . . 255 . 39 LEU HD1 H 0.59 . . 256 . 39 LEU HD2 H 0.79 . . 257 . 39 LEU H H 8.86 . . 258 . 39 LEU N N 120.05 . . 259 . 39 LEU CA C 57.02 . . 260 . 39 LEU CB C 40.24 . . 261 . 40 GLU HA H 3.87 . . 262 . 40 GLU HB2 H 2.08 . . 263 . 40 GLU HG2 H 2.48 . . 264 . 40 GLU H H 7.63 . . 265 . 40 GLU N N 117.73 . . 266 . 40 GLU CA C 58.31 . . 267 . 40 GLU CB C 27.63 . . 268 . 41 GLU HA H 4 . . 269 . 41 GLU HB2 H 2.17 . . 270 . 41 GLU HB3 H 2 . . 271 . 41 GLU HG2 H 2.3 . . 272 . 41 GLU H H 6.9 . . 273 . 41 GLU N N 116.28 . . 274 . 41 GLU CA C 57.37 . . 275 . 41 GLU CB C 28.36 . . 276 . 42 LEU HA H 3.8 . . 277 . 42 LEU HB2 H 1.68 . . 278 . 42 LEU HB3 H 1.29 . . 279 . 42 LEU HG H 1.59 . . 280 . 42 LEU HD1 H 0.74 . . 281 . 42 LEU HD2 H 0.32 . . 282 . 42 LEU H H 8.48 . . 283 . 42 LEU N N 120.74 . . 284 . 42 LEU CA C 56.28 . . 285 . 42 LEU CB C 41.26 . . 286 . 43 TYR HA H 4.27 . . 287 . 43 TYR HB2 H 3.32 . . 288 . 43 TYR HB3 H 2.58 . . 289 . 43 TYR HD1 H 7.28 . . 290 . 43 TYR HE1 H 6.45 . . 291 . 43 TYR H H 7.9 . . 292 . 43 TYR N N 114.55 . . 293 . 43 TYR CA C 56.55 . . 294 . 43 TYR CB C 35.31 . . 295 . 44 ARG HA H 4.14 . . 296 . 44 ARG HB2 H 2.14 . . 297 . 44 ARG HB3 H 1.71 . . 298 . 44 ARG HD2 H 3.23 . . 299 . 44 ARG H H 6.85 . . 300 . 44 ARG N N 123.32 . . 301 . 44 ARG CA C 57.44 . . 302 . 44 ARG CB C 27.58 . . 303 . 45 GLY HA2 H 4.35 . . 304 . 45 GLY H H 9.38 . . 305 . 45 GLY N N 119 . . 306 . 45 GLY CA C 44.58 . . 307 . 46 ARG HA H 4.77 . . 308 . 46 ARG HB2 H 2.34 . . 309 . 46 ARG HB3 H 1.52 . . 310 . 46 ARG HG2 H 1.64 . . 311 . 46 ARG HD2 H 3.29 . . 312 . 46 ARG H H 8.72 . . 313 . 46 ARG N N 123.89 . . 314 . 46 ARG CA C 52.91 . . 315 . 46 ARG CB C 28.81 . . 316 . 47 GLU HA H 3.77 . . 317 . 47 GLU HB2 H 2.07 . . 318 . 47 GLU HB3 H 1.93 . . 319 . 47 GLU HG2 H 2.66 . . 320 . 47 GLU HG3 H 2.32 . . 321 . 47 GLU H H 9.28 . . 322 . 47 GLU N N 121.51 . . 323 . 47 GLU CA C 61.04 . . 324 . 47 GLU CB C 26.63 . . 325 . 48 ALA HA H 4.14 . . 326 . 48 ALA HB H 1.39 . . 327 . 48 ALA H H 8.58 . . 328 . 48 ALA N N 120.59 . . 329 . 48 ALA CA C 52.75 . . 330 . 48 ALA CB C 16.65 . . 331 . 49 ASP HA H 4.65 . . 332 . 49 ASP HB2 H 2.93 . . 333 . 49 ASP H H 7.95 . . 334 . 49 ASP N N 115.85 . . 335 . 49 ASP CA C 52.85 . . 336 . 49 ASP CB C 40.39 . . 337 . 50 MET HA H 2.6 . . 338 . 50 MET HB2 H 1.7 . . 339 . 50 MET HB3 H 1.52 . . 340 . 50 MET HG2 H 2.12 . . 341 . 50 MET H H 7.12 . . 342 . 50 MET N N 121.49 . . 343 . 50 MET CA C 53.04 . . 344 . 50 MET CB C 32.15 . . 345 . 51 PRO HB2 H 2.36 . . 346 . 51 PRO HB3 H 1.71 . . 347 . 51 PRO HG2 H 1.89 . . 348 . 51 PRO HG3 H 1.73 . . 349 . 51 PRO CA C 61.23 . . 350 . 51 PRO CB C 30.8 . . 351 . 52 ASP HA H 4.29 . . 352 . 52 ASP HB2 H 2.64 . . 353 . 52 ASP H H 8.43 . . 354 . 52 ASP N N 121.21 . . 355 . 52 ASP CA C 54.37 . . 356 . 52 ASP CB C 39.73 . . 357 . 53 GLU HA H 4.39 . . 358 . 53 GLU HB2 H 2.09 . . 359 . 53 GLU HB3 H 1.9 . . 360 . 53 GLU H H 7.55 . . 361 . 53 GLU N N 114.08 . . 362 . 53 GLU CA C 54.36 . . 363 . 53 GLU CB C 30.46 . . 364 . 54 VAL HA H 3.94 . . 365 . 54 VAL HB H 2.18 . . 366 . 54 VAL HG1 H 0.9 . . 367 . 54 VAL HG2 H 0.82 . . 368 . 54 VAL H H 8.76 . . 369 . 54 VAL N N 125.33 . . 370 . 54 VAL CA C 61.03 . . 371 . 54 VAL CB C 30.31 . . 372 . 55 ASN HA H 4.68 . . 373 . 55 ASN HB2 H 3 . . 374 . 55 ASN HB3 H 2.59 . . 375 . 55 ASN H H 8.81 . . 376 . 55 ASN N N 125.32 . . 377 . 55 ASN CA C 51.82 . . 378 . 55 ASN CB C 37.48 . . 379 . 55 ASN ND2 N 113.53 . . 380 . 56 ILE HA H 3.59 . . 381 . 56 ILE HB H 1.82 . . 382 . 56 ILE HG12 H 1.67 . . 383 . 56 ILE HG13 H 1.11 . . 384 . 56 ILE HG2 H 0.78 . . 385 . 56 ILE HD1 H 0.86 . . 386 . 56 ILE H H 8.83 . . 387 . 56 ILE N N 126.1 . . 388 . 56 ILE CA C 63.88 . . 389 . 56 ILE CB C 36.8 . . 390 . 57 ASP HA H 4.34 . . 391 . 57 ASP HB2 H 2.81 . . 392 . 57 ASP HB3 H 2.65 . . 393 . 57 ASP H H 7.99 . . 394 . 57 ASP N N 120.33 . . 395 . 57 ASP CA C 57.17 . . 396 . 57 ASP CB C 38.87 . . 397 . 58 GLU HA H 3.99 . . 398 . 58 GLU HB2 H 2.5 . . 399 . 58 GLU H H 7.81 . . 400 . 58 GLU N N 118.55 . . 401 . 58 GLU CA C 57.38 . . 402 . 58 GLU CB C 28.55 . . 403 . 59 LEU HA H 4.09 . . 404 . 59 LEU HB2 H 2.09 . . 405 . 59 LEU HB3 H 1.12 . . 406 . 59 LEU HG H 1.92 . . 407 . 59 LEU HD1 H 0.78 . . 408 . 59 LEU HD2 H 0.85 . . 409 . 59 LEU H H 7.36 . . 410 . 59 LEU N N 117.85 . . 411 . 59 LEU CA C 56.3 . . 412 . 59 LEU CB C 41.28 . . 413 . 60 LEU HA H 4.1 . . 414 . 60 LEU HB2 H 1.92 . . 415 . 60 LEU HB3 H 1.4 . . 416 . 60 LEU HG H 1.85 . . 417 . 60 LEU HD1 H 0.85 . . 418 . 60 LEU HD2 H 0.79 . . 419 . 60 LEU H H 8.26 . . 420 . 60 LEU N N 117.13 . . 421 . 60 LEU CA C 55.04 . . 422 . 60 LEU CB C 40.62 . . 423 . 61 GLU HA H 4.04 . . 424 . 61 GLU HB2 H 2.11 . . 425 . 61 GLU HB3 H 2.06 . . 426 . 61 GLU HG2 H 2.42 . . 427 . 61 GLU HG3 H 2.34 . . 428 . 61 GLU H H 7.28 . . 429 . 61 GLU N N 116.17 . . 430 . 61 GLU CA C 56.02 . . 431 . 61 GLU CB C 28.54 . . 432 . 62 LEU HA H 4.45 . . 433 . 62 LEU HB2 H 2.13 . . 434 . 62 LEU HB3 H 1.26 . . 435 . 62 LEU HG H 2 . . 436 . 62 LEU HD1 H 0.91 . . 437 . 62 LEU H H 7.15 . . 438 . 62 LEU N N 119.85 . . 439 . 62 LEU CA C 52.59 . . 440 . 62 LEU CB C 40.38 . . 441 . 63 GLU HA H 4.13 . . 442 . 63 GLU HB2 H 2.13 . . 443 . 63 GLU HG2 H 2.25 . . 444 . 63 GLU HG3 H 2.35 . . 445 . 63 GLU H H 8.76 . . 446 . 63 GLU N N 123.11 . . 447 . 63 GLU CA C 57.03 . . 448 . 63 GLU CB C 28.99 . . 449 . 64 SER HA H 4.78 . . 450 . 64 SER HB2 H 4.25 . . 451 . 64 SER HB3 H 3.93 . . 452 . 64 SER H H 7.81 . . 453 . 64 SER N N 111.77 . . 454 . 64 SER CA C 55.01 . . 455 . 64 SER CB C 64.32 . . 456 . 65 GLU HA H 3.94 . . 457 . 65 GLU HB2 H 2.06 . . 458 . 65 GLU HG2 H 2.5 . . 459 . 65 GLU HG3 H 2.26 . . 460 . 65 GLU H H 9.22 . . 461 . 65 GLU N N 126.5 . . 462 . 65 GLU CA C 58.71 . . 463 . 65 GLU CB C 27.7 . . 464 . 66 GLU HA H 4.08 . . 465 . 66 GLU HB2 H 2.08 . . 466 . 66 GLU HB3 H 1.93 . . 467 . 66 GLU HG2 H 2.31 . . 468 . 66 GLU H H 8.7 . . 469 . 66 GLU N N 120.7 . . 470 . 66 GLU CA C 58.67 . . 471 . 66 GLU CB C 27.55 . . 472 . 67 GLU HA H 4.05 . . 473 . 67 GLU HB2 H 2.18 . . 474 . 67 GLU HG2 H 2.4 . . 475 . 67 GLU HG3 H 2.32 . . 476 . 67 GLU H H 7.7 . . 477 . 67 GLU N N 119.08 . . 478 . 67 GLU CA C 57.78 . . 479 . 67 GLU CB C 29.53 . . 480 . 68 ARG HA H 3.88 . . 481 . 68 ARG HB2 H 2.04 . . 482 . 68 ARG HG2 H 1.86 . . 483 . 68 ARG HG3 H 1.5 . . 484 . 68 ARG H H 8.12 . . 485 . 68 ARG N N 119.84 . . 486 . 68 ARG CA C 59.23 . . 487 . 68 ARG CB C 29.81 . . 488 . 69 SER HA H 3.89 . . 489 . 69 SER HB2 H 4.02 . . 490 . 69 SER HB3 H 3.98 . . 491 . 69 SER H H 8.66 . . 492 . 69 SER N N 113.69 . . 493 . 69 SER CA C 60.51 . . 494 . 69 SER CB C 61.84 . . 495 . 70 ARG HA H 4.05 . . 496 . 70 ARG HB2 H 1.91 . . 497 . 70 ARG H H 7.93 . . 498 . 70 ARG N N 119.6 . . 499 . 70 ARG CA C 58.39 . . 500 . 70 ARG CB C 29.01 . . 501 . 71 LYS HA H 4.2 . . 502 . 71 LYS HB2 H 2.93 . . 503 . 71 LYS H H 7.92 . . 504 . 71 LYS N N 121.07 . . 505 . 71 LYS CA C 57.18 . . 506 . 71 LYS CB C 29.98 . . 507 . 72 ILE HA H 3.67 . . 508 . 72 ILE HB H 1.9 . . 509 . 72 ILE HG12 H 2.05 . . 510 . 72 ILE HG13 H 2.01 . . 511 . 72 ILE HG2 H 1.07 . . 512 . 72 ILE H H 8.38 . . 513 . 72 ILE N N 119.79 . . 514 . 72 ILE CA C 64.55 . . 515 . 72 ILE CB C 36.77 . . 516 . 73 GLN HA H 3.89 . . 517 . 73 GLN HB2 H 2.06 . . 518 . 73 GLN HG2 H 2.46 . . 519 . 73 GLN HG3 H 2.19 . . 520 . 73 GLN H H 8.76 . . 521 . 73 GLN N N 117.63 . . 522 . 73 GLN CA C 58.31 . . 523 . 73 GLN CB C 27.16 . . 524 . 73 GLN NE2 N 111.87 . . 525 . 74 GLY HA2 H 3.93 . . 526 . 74 GLY H H 8 . . 527 . 74 GLY N N 105.99 . . 528 . 74 GLY CA C 45.84 . . 529 . 75 LEU HA H 4.31 . . 530 . 75 LEU HB2 H 2.24 . . 531 . 75 LEU HB3 H 1.52 . . 532 . 75 LEU HG H 2.06 . . 533 . 75 LEU HD1 H 1.06 . . 534 . 75 LEU H H 7.79 . . 535 . 75 LEU N N 121.91 . . 536 . 75 LEU CA C 55.77 . . 537 . 75 LEU CB C 41.02 . . 538 . 76 LEU HA H 4.81 . . 539 . 76 LEU HB2 H 2 . . 540 . 76 LEU HB3 H 1.78 . . 541 . 76 LEU HG H 2.07 . . 542 . 76 LEU HD1 H 0.9 . . 543 . 76 LEU HD2 H 0.98 . . 544 . 76 LEU H H 7.44 . . 545 . 76 LEU N N 116.99 . . 546 . 76 LEU CA C 52.52 . . 547 . 76 LEU CB C 40.52 . . 548 . 77 LYS HA H 4.18 . . 549 . 77 LYS HB2 H 2.04 . . 550 . 77 LYS HD2 H 1.61 . . 551 . 77 LYS HG2 H 1.79 . . 552 . 77 LYS HE2 H 3.05 . . 553 . 77 LYS H H 7.28 . . 554 . 77 LYS N N 121.6 . . 555 . 77 LYS CA C 58.15 . . 556 . 77 LYS CB C 30.82 . . 557 . 78 SER HA H 4.56 . . 558 . 78 SER HB2 H 4.17 . . 559 . 78 SER HB3 H 4.07 . . 560 . 78 SER H H 8.42 . . 561 . 78 SER N N 111.83 . . 562 . 78 SER CA C 56.58 . . 563 . 78 SER CB C 62.67 . . 564 . 79 CYS HA H 3.74 . . 565 . 79 CYS HB2 H 3.14 . . 566 . 79 CYS HB3 H 2.63 . . 567 . 79 CYS H H 8.12 . . 568 . 79 CYS N N 124.53 . . 569 . 79 CYS CA C 59.65 . . 570 . 79 CYS CB C 26.13 . . 571 . 80 THR HA H 4.41 . . 572 . 80 THR HB H 4.15 . . 573 . 80 THR HG2 H 1.17 . . 574 . 80 THR H H 8.91 . . 575 . 80 THR N N 120.35 . . 576 . 80 THR CA C 61.08 . . 577 . 80 THR CB C 67.85 . . 578 . 81 ASN HA H 5.24 . . 579 . 81 ASN HB2 H 2.74 . . 580 . 81 ASN H H 7.76 . . 581 . 81 ASN N N 122.57 . . 582 . 81 ASN CA C 50.18 . . 583 . 81 ASN CB C 39.24 . . 584 . 81 ASN ND2 N 116.72 . . 585 . 82 PRO HA H 4.55 . . 586 . 82 PRO HB2 H 2.55 . . 587 . 82 PRO HB3 H 2.02 . . 588 . 82 PRO HG2 H 2.19 . . 589 . 82 PRO CA C 62.58 . . 590 . 82 PRO CB C 30.8 . . 591 . 83 THR HA H 4.49 . . 592 . 83 THR HB H 4.59 . . 593 . 83 THR HG2 H 1.37 . . 594 . 83 THR H H 8.49 . . 595 . 83 THR N N 112.59 . . 596 . 83 THR CA C 60.55 . . 597 . 83 THR CB C 70.07 . . 598 . 84 GLU HA H 3.39 . . 599 . 84 GLU HG2 H 2.41 . . 600 . 84 GLU HG3 H 2.35 . . 601 . 84 GLU H H 8.6 . . 602 . 84 GLU N N 124.09 . . 603 . 84 GLU CA C 59.88 . . 604 . 84 GLU CB C 27.53 . . 605 . 85 ASN HA H 4.55 . . 606 . 85 ASN HB2 H 2.87 . . 607 . 85 ASN H H 8.76 . . 608 . 85 ASN N N 117.63 . . 609 . 85 ASN CA C 55.37 . . 610 . 85 ASN CB C 36.63 . . 611 . 85 ASN ND2 N 112.91 . . 612 . 86 PHE HA H 4.51 . . 613 . 86 PHE HB2 H 3.37 . . 614 . 86 PHE HB3 H 3.07 . . 615 . 86 PHE HD1 H 6.96 . . 616 . 86 PHE HE1 H 6.85 . . 617 . 86 PHE H H 8.06 . . 618 . 86 PHE N N 121.5 . . 619 . 86 PHE CA C 59.75 . . 620 . 86 PHE CB C 37.64 . . 621 . 87 VAL HA H 3.12 . . 622 . 87 VAL HB H 2.2 . . 623 . 87 VAL HG1 H 0.94 . . 624 . 87 VAL HG2 H 1.12 . . 625 . 87 VAL H H 8.4 . . 626 . 87 VAL N N 118.36 . . 627 . 87 VAL CA C 66.5 . . 628 . 87 VAL CB C 30.4 . . 629 . 88 GLN HA H 3.93 . . 630 . 88 GLN HB2 H 2.17 . . 631 . 88 GLN HG2 H 2.51 . . 632 . 88 GLN H H 7.93 . . 633 . 88 GLN N N 115.67 . . 634 . 88 GLN CA C 57.68 . . 635 . 88 GLN CB C 26.83 . . 636 . 88 GLN NE2 N 112.65 . . 637 . 89 GLU HA H 3.94 . . 638 . 89 GLU HB2 H 2.41 . . 639 . 89 GLU HB3 H 2.07 . . 640 . 89 GLU HG2 H 2.15 . . 641 . 89 GLU H H 8.35 . . 642 . 89 GLU N N 118.69 . . 643 . 89 GLU CA C 57.98 . . 644 . 89 GLU CB C 28.3 . . 645 . 90 LEU HA H 3.88 . . 646 . 90 LEU HB2 H 1.87 . . 647 . 90 LEU HB3 H 1.19 . . 648 . 90 LEU HG H 1.4 . . 649 . 90 LEU HD1 H 0.8 . . 650 . 90 LEU HD2 H 0.99 . . 651 . 90 LEU H H 8.84 . . 652 . 90 LEU N N 122.51 . . 653 . 90 LEU CA C 56.48 . . 654 . 90 LEU CB C 38.37 . . 655 . 91 LEU HA H 3.85 . . 656 . 91 LEU HB2 H 1.97 . . 657 . 91 LEU HB3 H 1.48 . . 658 . 91 LEU HG H 1.94 . . 659 . 91 LEU HD1 H 0.75 . . 660 . 91 LEU HD2 H 0.83 . . 661 . 91 LEU H H 8.32 . . 662 . 91 LEU N N 118.98 . . 663 . 91 LEU CA C 57.49 . . 664 . 91 LEU CB C 39.52 . . 665 . 92 VAL HA H 3.42 . . 666 . 92 VAL HB H 2.1 . . 667 . 92 VAL HG1 H 1.04 . . 668 . 92 VAL HG2 H 0.83 . . 669 . 92 VAL H H 7.34 . . 670 . 92 VAL N N 118.53 . . 671 . 92 VAL CA C 65.56 . . 672 . 92 VAL CB C 30.07 . . 673 . 93 LYS HA H 3.83 . . 674 . 93 LYS HB2 H 1.74 . . 675 . 93 LYS HB3 H 1.64 . . 676 . 93 LYS HG2 H 1.01 . . 677 . 93 LYS HG3 H 0.3 . . 678 . 93 LYS H H 7.87 . . 679 . 93 LYS N N 121.03 . . 680 . 93 LYS CA C 58.3 . . 681 . 93 LYS CB C 31.4 . . 682 . 94 LEU HA H 3.93 . . 683 . 94 LEU HB2 H 1.93 . . 684 . 94 LEU HB3 H 1.33 . . 685 . 94 LEU HG H 2 . . 686 . 94 LEU HD1 H 0.78 . . 687 . 94 LEU H H 8.51 . . 688 . 94 LEU N N 117.67 . . 689 . 94 LEU CA C 56.09 . . 690 . 94 LEU CB C 40.16 . . 691 . 95 ARG HA H 4.1 . . 692 . 95 ARG HB2 H 1.73 . . 693 . 95 ARG HD2 H 3.11 . . 694 . 95 ARG H H 7.43 . . 695 . 95 ARG N N 117.75 . . 696 . 95 ARG CA C 57 . . 697 . 95 ARG CB C 28.38 . . 698 . 96 GLY HA2 H 4.18 . . 699 . 96 GLY HA3 H 3.73 . . 700 . 96 GLY H H 7.47 . . 701 . 96 GLY N N 104.47 . . 702 . 96 GLY CA C 43.79 . . 703 . 97 LEU HA H 4.6 . . 704 . 97 LEU HB2 H 1.93 . . 705 . 97 LEU HB3 H 1.54 . . 706 . 97 LEU HG H 1.85 . . 707 . 97 LEU HD1 H 0.76 . . 708 . 97 LEU HD2 H 0.9 . . 709 . 97 LEU H H 7.25 . . 710 . 97 LEU N N 120.03 . . 711 . 97 LEU CA C 52.78 . . 712 . 97 LEU CB C 41.57 . . 713 . 98 HIS HA H 4.64 . . 714 . 98 HIS HB2 H 3.21 . . 715 . 98 HIS HB3 H 3.09 . . 716 . 98 HIS H H 8.64 . . 717 . 98 HIS N N 118.87 . . 718 . 98 HIS CA C 54.31 . . 719 . 98 HIS CB C 29.25 . . 720 . 99 LYS HA H 4.1 . . 721 . 99 LYS HB2 H 1.73 . . 722 . 99 LYS HB3 H 1.53 . . 723 . 99 LYS HG2 H 1.4 . . 724 . 99 LYS HD2 H 0.93 . . 725 . 99 LYS HE2 H 2.97 . . 726 . 99 LYS H H 8.21 . . 727 . 99 LYS N N 128.63 . . 728 . 99 LYS CA C 56.96 . . 729 . 99 LYS CB C 31.82 . . stop_ save_