data_26651 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignments of the Pleckstrin Homology Domain of Akt1. ; _BMRB_accession_number 26651 _BMRB_flat_file_name bmr26651.str _Entry_type original _Submission_date 2015-09-08 _Accession_date 2015-09-08 _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 Saad Jamil . . 2 Ghanam Ruba . . 3 Agamasu Constance . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 197 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2015-10-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26652 'Akt_PHD (CaM_Complex)' stop_ _Original_release_date 2015-10-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Biophysical Characterization of the Interactions between Calmodulin and the Pleckstrin Homology Domain of Akt ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26391397 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Agamasu Constance . . 2 Ghanam Ruba . . 3 Saad Jamil . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27403 _Page_last 27413 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Akt_PHD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Akt PHD' $Akt_PHD stop_ _System_molecular_weight 13456.2528 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Akt_PHD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Akt_PHD _Molecular_mass 13456.2528 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; SNDVAIVKEGWLHKRGEYIK TWRPRYFLLKNDGTFIGYKE RPQDVDQRESPLNNFSVAQC QLMKTERPRPNTFIIRCLQW TTVIERTFHVETPEEREEWA TAIQTVADGLKRQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ASN 3 3 ASP 4 4 VAL 5 5 ALA 6 6 ILE 7 7 VAL 8 8 LYS 9 9 GLU 10 10 GLY 11 11 TRP 12 12 LEU 13 13 HIS 14 14 LYS 15 15 ARG 16 16 GLY 17 17 GLU 18 18 TYR 19 19 ILE 20 20 LYS 21 21 THR 22 22 TRP 23 23 ARG 24 24 PRO 25 25 ARG 26 26 TYR 27 27 PHE 28 28 LEU 29 29 LEU 30 30 LYS 31 31 ASN 32 32 ASP 33 33 GLY 34 34 THR 35 35 PHE 36 36 ILE 37 37 GLY 38 38 TYR 39 39 LYS 40 40 GLU 41 41 ARG 42 42 PRO 43 43 GLN 44 44 ASP 45 45 VAL 46 46 ASP 47 47 GLN 48 48 ARG 49 49 GLU 50 50 SER 51 51 PRO 52 52 LEU 53 53 ASN 54 54 ASN 55 55 PHE 56 56 SER 57 57 VAL 58 58 ALA 59 59 GLN 60 60 CYS 61 61 GLN 62 62 LEU 63 63 MET 64 64 LYS 65 65 THR 66 66 GLU 67 67 ARG 68 68 PRO 69 69 ARG 70 70 PRO 71 71 ASN 72 72 THR 73 73 PHE 74 74 ILE 75 75 ILE 76 76 ARG 77 77 CYS 78 78 LEU 79 79 GLN 80 80 TRP 81 81 THR 82 82 THR 83 83 VAL 84 84 ILE 85 85 GLU 86 86 ARG 87 87 THR 88 88 PHE 89 89 HIS 90 90 VAL 91 91 GLU 92 92 THR 93 93 PRO 94 94 GLU 95 95 GLU 96 96 ARG 97 97 GLU 98 98 GLU 99 99 TRP 100 100 ALA 101 101 THR 102 102 ALA 103 103 ILE 104 104 GLN 105 105 THR 106 106 VAL 107 107 ALA 108 108 ASP 109 109 GLY 110 110 LEU 111 111 LYS 112 112 ARG 113 113 GLN 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 $Akt_PHD Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Akt_PHD 'recombinant technology' e.coli Escherichia coli . pET-28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Akt_PHD 0.2 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_15N-13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Akt_PHD 0.2 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Data Analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMR_PIPE _Saveframe_category software _Name NMR_PIPE _Version 2014 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_2D_1H-15N_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $15N save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C save_ save_HNcoCA_9_(H[N[co[{CA|ca[C]}]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcoCA_9 (H[N[co[{CA|ca[C]}]]])' _Sample_label $15N-13C save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N-13C save_ ####################### # Sample conditions # ####################### save_AKT(PHD) _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.450 . M pH 6.500 . pH pressure 1.000 . atm temperature 303.000 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '2D 1H-15N HSQC/HMQC' '3D HNCA' 'HNcoCA_9 (H[N[co[{CA|ca[C]}]]])' '3D HNCO' stop_ loop_ _Sample_label $15N $15N-13C stop_ _Sample_conditions_label $AKT(PHD) _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Akt PHD' _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 ASN CA C 53.296 0.019 1 2 3 3 ASP H H 8.345 0.005 1 3 3 3 ASP C C 174.604 . 1 4 3 3 ASP CA C 54.403 0.014 1 5 3 3 ASP N N 120.997 0.03 1 6 4 4 VAL H H 8.064 0.004 1 7 4 4 VAL C C 175.975 . 1 8 4 4 VAL CA C 62.340 0.075 1 9 4 4 VAL N N 121.818 0.041 1 10 5 5 ALA H H 8.091 0.017 1 11 5 5 ALA C C 175.232 . 1 12 5 5 ALA CA C 51.377 0.04 1 13 5 5 ALA N N 108.198 0.033 1 14 6 6 ILE H H 8.409 0.003 1 15 6 6 ILE C C 176.714 . 1 16 6 6 ILE CA C 61.714 0.029 1 17 6 6 ILE N N 120.416 0.029 1 18 7 7 VAL H H 9.366 0.008 1 19 7 7 VAL C C 176.365 . 1 20 7 7 VAL CA C 63.728 0.049 1 21 7 7 VAL N N 109.239 0.044 1 22 8 8 LYS H H 7.464 0.006 1 23 8 8 LYS C C 175.619 . 1 24 8 8 LYS CA C 55.651 0.045 1 25 8 8 LYS N N 119.427 0.038 1 26 9 9 GLU H H 8.125 0.005 1 27 9 9 GLU C C 171.544 . 1 28 9 9 GLU CA C 53.634 0.062 1 29 9 9 GLU N N 120.710 0.034 1 30 10 10 GLY H H 8.481 0.01 1 31 10 10 GLY C C 174.645 . 1 32 10 10 GLY CA C 45.464 0.058 1 33 10 10 GLY N N 107.459 0.067 1 34 11 11 TRP H H 8.709 0.005 1 35 11 11 TRP HE1 H 10.449 . 1 36 11 11 TRP C C 170.877 . 1 37 11 11 TRP CA C 57.956 0.09 1 38 11 11 TRP N N 118.883 0.03 1 39 11 11 TRP NE1 N 129.655 . 1 40 12 12 LEU H H 9.607 0.005 1 41 12 12 LEU C C 177.430 . 1 42 12 12 LEU CA C 54.083 0.025 1 43 12 12 LEU N N 121.898 0.108 1 44 13 13 HIS H H 8.450 0.013 1 45 13 13 HIS C C 176.065 . 1 46 13 13 HIS CA C 56.046 0.058 1 47 13 13 HIS N N 118.513 0.022 1 48 14 14 LYS H H 9.384 0.01 1 49 14 14 LYS C C 174.809 . 1 50 14 14 LYS CA C 54.445 0.047 1 51 14 14 LYS N N 125.437 0.093 1 52 15 15 ARG H H 8.089 0.008 1 53 15 15 ARG C C 175.647 . 1 54 15 15 ARG CA C 55.661 0.04 1 55 15 15 ARG N N 111.683 0.109 1 56 16 16 GLY H H 8.462 0.005 1 57 16 16 GLY C C 176.892 . 1 58 16 16 GLY CA C 45.667 0.092 1 59 16 16 GLY N N 115.387 0.018 1 60 17 17 GLU H H 8.434 0.01 1 61 17 17 GLU C C 173.244 . 1 62 17 17 GLU CA C 58.488 0.03 1 63 17 17 GLU N N 121.537 0.067 1 64 18 18 TYR H H 8.189 0.008 1 65 18 18 TYR C C 176.697 . 1 66 18 18 TYR CA C 58.755 0.025 1 67 18 18 TYR N N 117.442 0.036 1 68 19 19 ILE H H 7.850 0.005 1 69 19 19 ILE C C 175.846 . 1 70 19 19 ILE CA C 60.777 . 1 71 19 19 ILE N N 120.559 0.01 1 72 20 20 LYS CA C 56.139 0.012 1 73 21 21 THR H H 7.646 0.013 1 74 21 21 THR C C 175.929 . 1 75 21 21 THR CA C 60.242 0.018 1 76 21 21 THR N N 113.987 0.037 1 77 22 22 TRP H H 8.693 0.006 1 78 22 22 TRP HE1 H 10.403 . 1 79 22 22 TRP C C 173.648 . 1 80 22 22 TRP CA C 56.198 0.037 1 81 22 22 TRP N N 123.862 0.072 1 82 22 22 TRP NE1 N 131.436 . 1 83 23 23 ARG H H 8.879 0.013 1 84 23 23 ARG C C 176.344 . 1 85 23 23 ARG CA C 52.808 . 1 86 23 23 ARG N N 122.295 0.053 1 87 24 24 PRO CA C 62.605 0.087 1 88 25 25 ARG H H 9.704 0.003 1 89 25 25 ARG C C 178.008 . 1 90 25 25 ARG CA C 54.641 0.03 1 91 25 25 ARG N N 126.327 0.055 1 92 26 26 TYR H H 8.771 0.008 1 93 26 26 TYR C C 172.408 . 1 94 26 26 TYR CA C 58.146 0.079 1 95 26 26 TYR N N 126.629 0.034 1 96 27 27 PHE H H 8.553 0.002 1 97 27 27 PHE C C 174.671 . 1 98 27 27 PHE CA C 55.977 0.067 1 99 27 27 PHE N N 108.345 0.045 1 100 28 28 LEU H H 9.188 0.005 1 101 28 28 LEU C C 175.019 . 1 102 28 28 LEU CA C 55.059 0.06 1 103 28 28 LEU N N 117.277 0.042 1 104 29 29 LEU H H 9.113 0.005 1 105 29 29 LEU C C 174.701 . 1 106 29 29 LEU CA C 53.305 0.092 1 107 29 29 LEU N N 123.471 0.04 1 108 30 30 LYS H H 9.337 0.007 1 109 30 30 LYS C C 175.737 . 1 110 30 30 LYS CA C 54.874 0.045 1 111 30 30 LYS N N 126.046 0.025 1 112 31 31 ASN H H 8.784 0.006 1 113 31 31 ASN C C 177.721 . 1 114 31 31 ASN CA C 55.085 0.086 1 115 31 31 ASN N N 117.366 0.022 1 116 32 32 ASP H H 7.436 0.006 1 117 32 32 ASP C C 174.662 . 1 118 32 32 ASP CA C 52.991 0.062 1 119 32 32 ASP N N 116.237 0.028 1 120 33 33 GLY H H 8.225 0.012 1 121 33 33 GLY C C 177.158 . 1 122 33 33 GLY CA C 45.127 0.071 1 123 33 33 GLY N N 107.921 0.059 1 124 34 34 THR H H 8.006 0.006 1 125 34 34 THR C C 172.709 . 1 126 34 34 THR CA C 64.767 0.072 1 127 34 34 THR N N 116.140 0.033 1 128 35 35 PHE H H 8.801 0.009 1 129 35 35 PHE C C 172.165 . 1 130 35 35 PHE CA C 54.706 0.079 1 131 35 35 PHE N N 110.611 0.051 1 132 36 36 ILE H H 8.671 0.003 1 133 36 36 ILE C C 173.636 . 1 134 36 36 ILE CA C 59.094 0.051 1 135 36 36 ILE N N 122.854 0.03 1 136 37 37 GLY H H 8.148 0.003 1 137 37 37 GLY C C 173.204 . 1 138 37 37 GLY CA C 42.909 0.045 1 139 37 37 GLY N N 111.455 0.034 1 140 38 38 TYR H H 8.816 0.007 1 141 38 38 TYR C C 172.266 . 1 142 38 38 TYR CA C 56.933 0.082 1 143 38 38 TYR N N 120.822 0.041 1 144 39 39 LYS H H 9.146 0.005 1 145 39 39 LYS C C 175.551 . 1 146 39 39 LYS CA C 59.309 0.06 1 147 39 39 LYS N N 121.150 0.043 1 148 40 40 GLU H H 7.525 0.026 1 149 40 40 GLU C C 175.296 . 1 150 40 40 GLU CA C 53.695 0.105 1 151 40 40 GLU N N 112.587 0.095 1 152 41 41 ARG H H 8.340 0.005 1 153 41 41 ARG C C 174.566 . 1 154 41 41 ARG CA C 54.791 . 1 155 41 41 ARG N N 122.783 0.044 1 156 43 43 GLN CA C 54.156 0.007 1 157 44 44 ASP H H 8.483 0.004 1 158 44 44 ASP C C 172.635 . 1 159 44 44 ASP CA C 54.975 0.053 1 160 44 44 ASP N N 125.076 0.088 1 161 45 45 VAL H H 8.362 0.005 1 162 45 45 VAL C C 173.694 . 1 163 45 45 VAL CA C 63.357 0.005 1 164 45 45 VAL N N 120.211 0.021 1 165 46 46 ASP H H 8.871 0.006 1 166 46 46 ASP C C 171.926 . 1 167 46 46 ASP CA C 55.904 0.068 1 168 46 46 ASP N N 123.789 0.067 1 169 47 47 GLN H H 9.338 0.011 1 170 47 47 GLN C C 173.986 . 1 171 47 47 GLN CA C 55.930 0.098 1 172 47 47 GLN N N 118.042 0.035 1 173 48 48 ARG H H 7.227 0.009 1 174 48 48 ARG C C 172.621 . 1 175 48 48 ARG CA C 59.070 0.046 1 176 48 48 ARG N N 117.450 0.052 1 177 49 49 GLU H H 8.541 0.006 1 178 49 49 GLU C C 174.689 . 1 179 49 49 GLU CA C 59.440 0.088 1 180 49 49 GLU N N 116.652 0.054 1 181 50 50 SER H H 7.215 0.006 1 182 50 50 SER C C 177.325 . 1 183 50 50 SER CA C 57.779 . 1 184 50 50 SER N N 124.784 0.075 1 185 51 51 PRO CA C 63.217 0.061 1 186 52 52 LEU H H 8.266 0.005 1 187 52 52 LEU C C 176.751 . 1 188 52 52 LEU CA C 55.840 0.037 1 189 52 52 LEU N N 121.415 0.036 1 190 53 53 ASN H H 7.596 0.008 1 191 53 53 ASN C C 177.205 . 1 192 53 53 ASN CA C 52.662 0.1 1 193 53 53 ASN N N 114.814 0.018 1 194 54 54 ASN H H 8.670 0.002 1 195 54 54 ASN C C 173.523 . 1 196 54 54 ASN CA C 53.330 0.087 1 197 54 54 ASN N N 120.807 0.023 1 198 55 55 PHE H H 8.484 0.007 1 199 55 55 PHE C C 173.213 . 1 200 55 55 PHE CA C 55.678 0.013 1 201 55 55 PHE N N 122.100 0.017 1 202 56 56 SER H H 8.380 0.004 1 203 56 56 SER C C 173.003 . 1 204 56 56 SER CA C 55.434 0.029 1 205 56 56 SER N N 113.648 0.035 1 206 57 57 VAL H H 8.864 0.007 1 207 57 57 VAL C C 177.311 . 1 208 57 57 VAL CA C 61.358 0.04 1 209 57 57 VAL N N 118.942 0.059 1 210 58 58 ALA H H 7.998 0.003 1 211 58 58 ALA C C 175.761 . 1 212 58 58 ALA CA C 54.587 0.048 1 213 58 58 ALA N N 123.765 0.039 1 214 59 59 GLN H H 8.815 0.004 1 215 59 59 GLN C C 177.757 . 1 216 59 59 GLN CA C 56.585 0.039 1 217 59 59 GLN N N 114.298 0.009 1 218 60 60 CYS H H 7.685 0.008 1 219 60 60 CYS C C 175.964 . 1 220 60 60 CYS CA C 57.261 0.012 1 221 60 60 CYS N N 116.698 0.029 1 222 61 61 GLN H H 8.962 0.008 1 223 61 61 GLN C C 173.157 . 1 224 61 61 GLN CA C 54.711 0.041 1 225 61 61 GLN N N 119.855 0.064 1 226 62 62 LEU H H 8.833 0.007 1 227 62 62 LEU C C 173.883 . 1 228 62 62 LEU CA C 53.973 0.025 1 229 62 62 LEU N N 126.291 0.057 1 230 63 63 MET H H 9.420 0.008 1 231 63 63 MET C C 176.210 . 1 232 63 63 MET CA C 54.441 0.008 1 233 63 63 MET N N 125.198 0.071 1 234 64 64 LYS H H 8.964 0.004 1 235 64 64 LYS C C 174.919 . 1 236 64 64 LYS CA C 56.713 0.042 1 237 64 64 LYS N N 124.895 0.032 1 238 65 65 THR H H 8.115 0.003 1 239 65 65 THR C C 175.137 . 1 240 65 65 THR CA C 59.966 0.072 1 241 65 65 THR N N 116.435 0.03 1 242 66 66 GLU H H 8.380 0.004 1 243 66 66 GLU C C 171.571 . 1 244 66 66 GLU CA C 53.088 0.039 1 245 66 66 GLU N N 119.874 0.022 1 246 67 67 ARG H H 7.752 0.007 1 247 67 67 ARG C C 175.170 . 1 248 67 67 ARG CA C 52.104 . 1 249 67 67 ARG N N 117.927 0.033 1 250 68 68 PRO CA C 63.782 0.092 1 251 69 69 ARG H H 7.150 0.002 1 252 69 69 ARG C C 175.366 . 1 253 69 69 ARG CA C 52.459 . 1 254 69 69 ARG N N 119.071 0.031 1 255 70 70 PRO CA C 62.729 0.071 1 256 71 71 ASN H H 8.891 0.009 1 257 71 71 ASN C C 176.010 . 1 258 71 71 ASN CA C 55.248 0.052 1 259 71 71 ASN N N 113.319 0.043 1 260 72 72 THR H H 7.635 0.008 1 261 72 72 THR C C 174.532 . 1 262 72 72 THR CA C 63.075 0.041 1 263 72 72 THR N N 116.387 0.068 1 264 73 73 PHE H H 9.471 0.01 1 265 73 73 PHE C C 176.388 . 1 266 73 73 PHE CA C 56.760 0.069 1 267 73 73 PHE N N 122.392 0.027 1 268 74 74 ILE H H 9.335 0.009 1 269 74 74 ILE C C 171.536 . 1 270 74 74 ILE CA C 59.290 0.062 1 271 74 74 ILE N N 121.904 0.049 1 272 75 75 ILE H H 9.242 0.01 1 273 75 75 ILE C C 176.305 . 1 274 75 75 ILE CA C 60.124 . 1 275 75 75 ILE N N 123.604 0.051 1 276 80 80 TRP HE1 H 10.175 . 1 277 80 80 TRP CA C 59.132 0.042 1 278 80 80 TRP NE1 N 129.255 . 1 279 81 81 THR H H 8.203 0.006 1 280 81 81 THR C C 175.906 . 1 281 81 81 THR CA C 62.255 0.09 1 282 81 81 THR N N 111.979 0.056 1 283 82 82 THR H H 8.150 0.005 1 284 82 82 THR C C 174.211 . 1 285 82 82 THR CA C 61.396 . 1 286 82 82 THR N N 118.838 0.05 1 287 83 83 VAL CA C 62.277 0.06 1 288 84 84 ILE H H 8.483 0.003 1 289 84 84 ILE C C 172.724 . 1 290 84 84 ILE CA C 62.040 . 1 291 84 84 ILE N N 125.523 0.019 1 292 87 87 THR CA C 63.403 0.058 1 293 88 88 PHE H H 8.660 0.006 1 294 88 88 PHE C C 177.120 . 1 295 88 88 PHE CA C 56.496 0.034 1 296 88 88 PHE N N 119.429 0.05 1 297 89 89 HIS H H 7.975 0.004 1 298 89 89 HIS C C 175.877 . 1 299 89 89 HIS CA C 54.236 0.016 1 300 89 89 HIS N N 118.913 0.116 1 301 90 90 VAL H H 7.806 0.008 1 302 90 90 VAL C C 176.334 . 1 303 90 90 VAL CA C 62.351 0.038 1 304 90 90 VAL N N 116.883 0.038 1 305 91 91 GLU H H 8.162 0.007 1 306 91 91 GLU C C 175.765 . 1 307 91 91 GLU CA C 55.449 . 1 308 91 91 GLU N N 121.099 0.027 1 309 93 93 PRO CA C 64.587 0.025 1 310 94 94 GLU H H 9.163 0.012 1 311 94 94 GLU C C 180.553 . 1 312 94 94 GLU CA C 60.855 0.067 1 313 94 94 GLU N N 120.559 0.048 1 314 95 95 GLU H H 7.839 0.007 1 315 95 95 GLU C C 179.498 . 1 316 95 95 GLU CA C 59.024 0.044 1 317 95 95 GLU N N 120.066 0.041 1 318 96 96 ARG H H 7.686 0.01 1 319 96 96 ARG C C 178.934 . 1 320 96 96 ARG CA C 60.687 0.032 1 321 96 96 ARG N N 120.236 0.029 1 322 97 97 GLU H H 8.050 0.004 1 323 97 97 GLU C C 177.243 . 1 324 97 97 GLU CA C 58.873 0.054 1 325 97 97 GLU N N 118.969 0.012 1 326 98 98 GLU H H 7.805 0.007 1 327 98 98 GLU C C 179.026 . 1 328 98 98 GLU CA C 59.595 0.048 1 329 98 98 GLU N N 118.648 0.008 1 330 99 99 TRP H H 8.098 0.009 1 331 99 99 TRP HE1 H 11.040 . 1 332 99 99 TRP C C 180.608 . 1 333 99 99 TRP CA C 61.531 0.042 1 334 99 99 TRP N N 119.868 0.026 1 335 99 99 TRP NE1 N 131.039 . 1 336 100 100 ALA H H 8.611 0.001 1 337 100 100 ALA C C 177.317 . 1 338 100 100 ALA CA C 55.064 0.069 1 339 100 100 ALA N N 120.207 0.04 1 340 101 101 THR H H 8.333 0.008 1 341 101 101 THR C C 179.751 . 1 342 101 101 THR CA C 66.129 0.034 1 343 101 101 THR N N 114.041 0.033 1 344 102 102 ALA H H 7.630 0.008 1 345 102 102 ALA C C 176.583 . 1 346 102 102 ALA CA C 55.611 0.029 1 347 102 102 ALA N N 125.830 0.01 1 348 103 103 ILE H H 8.424 0.009 1 349 103 103 ILE C C 178.646 . 1 350 103 103 ILE CA C 65.849 0.048 1 351 103 103 ILE N N 116.220 0.041 1 352 104 104 GLN H H 8.075 0.008 1 353 104 104 GLN C C 177.011 . 1 354 104 104 GLN CA C 58.795 0.085 1 355 104 104 GLN N N 117.610 0.028 1 356 105 105 THR H H 8.121 0.005 1 357 105 105 THR C C 177.965 . 1 358 105 105 THR CA C 66.689 0.065 1 359 105 105 THR N N 114.320 0.044 1 360 106 106 VAL H H 7.765 0.005 1 361 106 106 VAL C C 177.465 . 1 362 106 106 VAL CA C 65.962 0.107 1 363 106 106 VAL N N 122.193 0.043 1 364 107 107 ALA H H 8.696 0.004 1 365 107 107 ALA C C 178.173 . 1 366 107 107 ALA CA C 56.176 0.091 1 367 107 107 ALA N N 122.305 0.05 1 368 108 108 ASP H H 8.463 0.004 1 369 108 108 ASP C C 180.714 . 1 370 108 108 ASP CA C 56.614 0.071 1 371 108 108 ASP N N 116.867 0.026 1 372 109 109 GLY H H 7.763 0.003 1 373 109 109 GLY C C 178.700 . 1 374 109 109 GLY CA C 46.048 0.026 1 375 109 109 GLY N N 126.902 0.069 1 376 110 110 LEU H H 7.370 0.009 1 377 110 110 LEU C C 174.925 . 1 378 110 110 LEU CA C 54.905 0.036 1 379 110 110 LEU N N 120.207 0.026 1 380 111 111 LYS H H 7.766 0.004 1 381 111 111 LYS C C 177.208 . 1 382 111 111 LYS CA C 56.526 0.054 1 383 111 111 LYS N N 120.011 0.034 1 384 112 112 ARG H H 8.172 0.003 1 385 112 112 ARG C C 176.577 . 1 386 112 112 ARG CA C 56.179 0.052 1 387 112 112 ARG N N 122.018 0.039 1 388 113 113 GLN H H 7.927 0.006 1 389 113 113 GLN C C 175.418 . 1 390 113 113 GLN CA C 57.381 . 1 391 113 113 GLN N N 126.614 0.037 1 stop_ save_