data_19418 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shifts of the PICK1 PDZ domain with the GluA2 C-terminal ; _BMRB_accession_number 19418 _BMRB_flat_file_name bmr19418.str _Entry_type original _Submission_date 2013-08-09 _Accession_date 2013-08-09 _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 Erlendsson Simon . . 2 Teilum Kaare . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 220 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-06 original BMRB . stop_ _Original_release_date 2013-08-09 save_ ############################# # Citation for this entry # ############################# save_PICK1_PDZ_binding_promiscuity _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein interacting with C-kinase 1 (PICK1) binding promiscuity relies on unconventional PSD-95/discs-large/ZO-1 homology (PDZ) binding modes for nonclass II PDZ ligand ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25023278 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erlendsson Simon . . 2 Rathje Mette . . 3 Heidarsson Petur O. . 4 Poulsen Flemming M. . 5 Madsen Kenneth L. . 6 Teilum Kaare . . 7 Gether Ulrik . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 36 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25327 _Page_last 25340 _Year 2014 _Details . loop_ _Keyword AMPAR GluA2 PDZ PICK1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PICK1 PDZ GluA2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PICK1 PDZ gluA2 C terminal' $PICK1_PDZ_gluA2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PICK1_PDZ_gluA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PICK1_PDZ_gluA2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; GSPGIPTVPGKVTLQKDAQN LIGISIGGGAQYCPCLYIVQ VFDNTPAALDGTVAAGDEIT GVNGRSIKGKTKVEVAKMIQ EVKGEVTIHYNKLQADPKQL EVLFQGPVYGIESVKI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 GLY 5 ILE 6 PRO 7 THR 8 VAL 9 PRO 10 GLY 11 LYS 12 VAL 13 THR 14 LEU 15 GLN 16 LYS 17 ASP 18 ALA 19 GLN 20 ASN 21 LEU 22 ILE 23 GLY 24 ILE 25 SER 26 ILE 27 GLY 28 GLY 29 GLY 30 ALA 31 GLN 32 TYR 33 CYS 34 PRO 35 CYS 36 LEU 37 TYR 38 ILE 39 VAL 40 GLN 41 VAL 42 PHE 43 ASP 44 ASN 45 THR 46 PRO 47 ALA 48 ALA 49 LEU 50 ASP 51 GLY 52 THR 53 VAL 54 ALA 55 ALA 56 GLY 57 ASP 58 GLU 59 ILE 60 THR 61 GLY 62 VAL 63 ASN 64 GLY 65 ARG 66 SER 67 ILE 68 LYS 69 GLY 70 LYS 71 THR 72 LYS 73 VAL 74 GLU 75 VAL 76 ALA 77 LYS 78 MET 79 ILE 80 GLN 81 GLU 82 VAL 83 LYS 84 GLY 85 GLU 86 VAL 87 THR 88 ILE 89 HIS 90 TYR 91 ASN 92 LYS 93 LEU 94 GLN 95 ALA 96 ASP 97 PRO 98 LYS 99 GLN 100 LEU 101 GLU 102 VAL 103 LEU 104 PHE 105 GLN 106 GLY 107 PRO 108 VAL 109 TYR 110 GLY 111 ILE 112 GLU 113 SER 114 VAL 115 LYS 116 ILE 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 $PICK1_PDZ_gluA2 'Norway 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 $PICK1_PDZ_gluA2 'recombinant technology' . Escherichia coli . 'pGEX 4T2' 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 $PICK1_PDZ_gluA2 750 uM '[U-99% 13C; U-99% 15N]' DSS 0.25 mM 'natural abundance' 'sodium chloride' 125 mM 'natural abundance' TRIS 50 mM 'natural abundance' 'Triton X 100' 0,01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN_analysis _Saveframe_category software _Name CCPN_analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_gluA2_NMR _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure ambient . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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_Backbone_Chemical_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $gluA2_NMR _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'PICK1 PDZ gluA2 C terminal' _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 3 3 PRO C C 176.374 0.000 1 2 4 4 GLY H H 8.476 0.011 1 3 4 4 GLY C C 174.192 0.000 1 4 4 4 GLY CA C 45.242 0.015 1 5 4 4 GLY N N 108.967 0.156 1 6 5 5 ILE H H 7.962 0.012 1 7 5 5 ILE CA C 58.346 0.000 1 8 5 5 ILE N N 121.680 0.159 1 9 7 7 THR C C 176.478 0.000 1 10 7 7 THR CA C 62.802 0.027 1 11 8 8 VAL H H 8.589 0.019 1 12 8 8 VAL CA C 59.805 0.014 1 13 8 8 VAL N N 123.457 0.170 1 14 9 9 PRO C C 177.595 0.000 1 15 9 9 PRO CA C 62.401 0.029 1 16 10 10 GLY H H 8.248 0.013 1 17 10 10 GLY C C 171.580 0.000 1 18 10 10 GLY CA C 44.632 0.055 1 19 10 10 GLY N N 108.388 0.164 1 20 11 11 LYS H H 8.163 0.011 1 21 11 11 LYS C C 174.510 0.000 1 22 11 11 LYS CA C 55.241 0.009 1 23 11 11 LYS N N 117.487 0.137 1 24 12 12 VAL H H 8.928 0.019 1 25 12 12 VAL C C 171.947 0.000 1 26 12 12 VAL CA C 59.924 0.018 1 27 12 12 VAL N N 120.535 0.137 1 28 13 13 THR H H 8.832 0.012 1 29 13 13 THR C C 173.437 0.000 1 30 13 13 THR CA C 62.180 0.028 1 31 13 13 THR N N 125.800 0.146 1 32 14 14 LEU H H 9.252 0.014 1 33 14 14 LEU C C 174.949 0.000 1 34 14 14 LEU CA C 52.765 0.017 1 35 14 14 LEU N N 127.832 0.145 1 36 15 15 GLN H H 8.449 0.011 1 37 15 15 GLN C C 175.161 0.000 1 38 15 15 GLN CA C 54.682 0.048 1 39 15 15 GLN N N 120.625 0.259 1 40 16 16 LYS H H 8.197 0.013 1 41 16 16 LYS C C 177.421 0.000 1 42 16 16 LYS CA C 56.102 0.012 1 43 16 16 LYS CB C 34.066 0.000 1 44 16 16 LYS N N 119.710 0.220 1 45 17 17 ASP H H 8.917 0.014 1 46 17 17 ASP C C 178.375 0.000 1 47 17 17 ASP CA C 52.484 0.049 1 48 17 17 ASP N N 121.619 0.150 1 49 18 18 ALA H H 8.363 0.013 1 50 18 18 ALA C C 178.795 0.000 1 51 18 18 ALA CA C 54.451 0.009 1 52 18 18 ALA N N 119.630 0.267 1 53 19 19 GLN H H 8.398 0.019 1 54 19 19 GLN C C 175.146 0.000 1 55 19 19 GLN CA C 55.293 0.051 1 56 19 19 GLN CB C 28.910 0.000 1 57 19 19 GLN N N 117.587 0.235 1 58 20 20 ASN H H 8.573 0.017 1 59 20 20 ASN C C 174.040 0.000 1 60 20 20 ASN CA C 54.323 0.061 1 61 20 20 ASN CB C 37.802 0.000 1 62 20 20 ASN N N 115.670 0.146 1 63 21 21 LEU H H 8.194 0.025 1 64 21 21 LEU C C 177.896 0.000 1 65 21 21 LEU CA C 54.107 0.002 1 66 21 21 LEU N N 118.845 0.298 1 67 22 22 ILE H H 11.589 0.027 1 68 22 22 ILE C C 176.187 0.000 1 69 22 22 ILE CA C 62.565 0.000 1 70 22 22 ILE N N 117.546 0.273 1 71 23 23 GLY H H 9.993 0.030 1 72 23 23 GLY C C 173.970 0.000 1 73 23 23 GLY CA C 46.077 0.000 1 74 23 23 GLY N N 111.225 0.155 1 75 24 24 ILE H H 7.891 0.028 1 76 24 24 ILE C C 174.338 0.000 1 77 24 24 ILE CA C 58.565 0.030 1 78 24 24 ILE N N 112.377 0.162 1 79 25 25 SER H H 8.918 0.011 1 80 25 25 SER C C 175.068 0.000 1 81 25 25 SER CA C 55.696 0.009 1 82 25 25 SER N N 115.816 0.164 1 83 26 26 ILE H H 9.055 0.017 1 84 26 26 ILE C C 174.343 0.000 1 85 26 26 ILE CA C 58.966 0.005 1 86 26 26 ILE N N 117.140 0.209 1 87 27 27 GLY H H 9.080 0.023 1 88 27 27 GLY C C 171.355 0.000 1 89 27 27 GLY CA C 43.883 0.000 1 90 27 27 GLY N N 109.235 0.161 1 91 28 28 GLY H H 8.952 0.011 1 92 28 28 GLY C C 174.356 0.000 1 93 28 28 GLY CA C 44.091 0.043 1 94 28 28 GLY N N 107.362 0.171 1 95 29 29 GLY H H 8.265 0.012 1 96 29 29 GLY C C 174.161 0.000 1 97 29 29 GLY CA C 46.915 0.033 1 98 29 29 GLY N N 111.438 0.147 1 99 30 30 ALA H H 7.981 0.011 1 100 30 30 ALA CA C 51.099 0.000 1 101 30 30 ALA N N 123.167 0.146 1 102 32 32 TYR C C 175.340 0.000 1 103 32 32 TYR CA C 57.352 0.000 1 104 33 33 CYS H H 7.440 0.016 1 105 33 33 CYS CA C 57.110 0.047 1 106 33 33 CYS CB C 27.457 0.000 1 107 33 33 CYS N N 119.241 0.197 1 108 34 34 PRO C C 177.949 0.000 1 109 34 34 PRO CA C 64.821 0.010 1 110 35 35 CYS H H 7.838 0.028 1 111 35 35 CYS C C 171.924 0.000 1 112 35 35 CYS CA C 59.387 0.032 1 113 35 35 CYS N N 117.269 0.211 1 114 36 36 LEU H H 8.491 0.013 1 115 36 36 LEU C C 175.259 0.000 1 116 36 36 LEU CA C 53.318 0.001 1 117 36 36 LEU N N 122.916 0.195 1 118 37 37 TYR H H 8.692 0.014 1 119 37 37 TYR C C 175.692 0.000 1 120 37 37 TYR CA C 56.149 0.005 1 121 37 37 TYR N N 118.724 0.178 1 122 38 38 ILE H H 9.019 0.019 1 123 38 38 ILE C C 175.899 0.000 1 124 38 38 ILE CA C 62.380 0.031 1 125 38 38 ILE N N 120.236 0.163 1 126 39 39 VAL H H 9.068 0.018 1 127 39 39 VAL C C 174.651 0.000 1 128 39 39 VAL CA C 63.557 0.004 1 129 39 39 VAL N N 129.370 0.225 1 130 40 40 GLN H H 7.222 0.022 1 131 40 40 GLN C C 172.671 0.000 1 132 40 40 GLN CA C 55.145 0.033 1 133 40 40 GLN CB C 32.360 0.000 1 134 40 40 GLN N N 116.561 0.157 1 135 41 41 VAL H H 8.442 0.011 1 136 41 41 VAL C C 176.323 0.000 1 137 41 41 VAL CA C 61.408 0.039 1 138 41 41 VAL N N 123.268 0.152 1 139 42 42 PHE H H 8.721 0.012 1 140 42 42 PHE C C 175.233 0.000 1 141 42 42 PHE CA C 58.797 0.032 1 142 42 42 PHE N N 128.400 0.166 1 143 43 43 ASP H H 8.866 0.013 1 144 43 43 ASP C C 176.822 0.000 1 145 43 43 ASP CA C 55.414 0.051 1 146 43 43 ASP N N 122.548 0.153 1 147 44 44 ASN H H 9.319 0.013 1 148 44 44 ASN C C 173.722 0.000 1 149 44 44 ASN CA C 54.896 0.034 1 150 44 44 ASN N N 114.060 0.178 1 151 45 45 THR H H 7.192 0.020 1 152 45 45 THR CA C 59.776 0.000 1 153 45 45 THR CB C 69.694 0.000 1 154 45 45 THR N N 108.043 0.151 1 155 46 46 PRO C C 180.068 0.000 1 156 46 46 PRO CA C 66.188 0.031 1 157 47 47 ALA H H 8.945 0.012 1 158 47 47 ALA C C 180.575 0.000 1 159 47 47 ALA CA C 55.245 0.000 1 160 47 47 ALA N N 116.803 0.148 1 161 48 48 ALA H H 7.711 0.020 1 162 48 48 ALA C C 179.857 0.000 1 163 48 48 ALA CA C 54.967 0.043 1 164 48 48 ALA N N 123.230 0.160 1 165 49 49 LEU H H 8.615 0.014 1 166 49 49 LEU C C 179.184 0.000 1 167 49 49 LEU CA C 57.309 0.008 1 168 49 49 LEU N N 118.535 0.148 1 169 50 50 ASP H H 7.685 0.022 1 170 50 50 ASP CA C 57.142 0.029 1 171 50 50 ASP N N 117.591 0.167 1 172 51 51 GLY H H 7.329 0.019 1 173 51 51 GLY C C 174.848 0.000 1 174 51 51 GLY CA C 46.606 0.027 1 175 51 51 GLY N N 103.371 0.175 1 176 52 52 THR H H 8.385 0.024 1 177 52 52 THR C C 175.869 0.000 1 178 52 52 THR CA C 66.557 0.020 1 179 52 52 THR CB C 68.232 0.000 1 180 52 52 THR N N 117.194 0.147 1 181 53 53 VAL H H 8.068 0.014 1 182 53 53 VAL C C 173.793 0.000 1 183 53 53 VAL CA C 60.773 0.008 1 184 53 53 VAL N N 113.754 0.163 1 185 54 54 ALA H H 8.689 0.012 1 186 54 54 ALA C C 175.275 0.000 1 187 54 54 ALA CA C 50.338 0.022 1 188 54 54 ALA N N 123.754 0.285 1 189 55 55 ALA H H 8.425 0.011 1 190 55 55 ALA C C 178.353 0.000 1 191 55 55 ALA CA C 53.108 0.011 1 192 55 55 ALA N N 120.774 0.205 1 193 56 56 GLY H H 9.709 0.015 1 194 56 56 GLY C C 173.449 0.000 1 195 56 56 GLY CA C 44.965 0.030 1 196 56 56 GLY N N 112.672 0.156 1 197 57 57 ASP H H 8.043 0.015 1 198 57 57 ASP CA C 55.636 0.027 1 199 57 57 ASP N N 120.575 0.143 1 200 58 58 GLU H H 8.500 0.019 1 201 58 58 GLU C C 175.259 0.000 1 202 58 58 GLU CA C 54.418 0.023 1 203 58 58 GLU N N 122.426 0.286 1 204 59 59 ILE H H 8.623 0.014 1 205 59 59 ILE C C 175.140 0.000 1 206 59 59 ILE CA C 60.355 0.072 1 207 59 59 ILE N N 125.460 0.153 1 208 60 60 THR H H 9.199 0.015 1 209 60 60 THR C C 176.404 0.000 1 210 60 60 THR CA C 61.314 0.041 1 211 60 60 THR N N 115.301 0.161 1 212 61 61 GLY H H 7.888 0.023 1 213 61 61 GLY CA C 46.639 0.000 1 214 61 61 GLY N N 111.362 0.166 1 215 62 62 VAL C C 175.887 0.000 1 216 62 62 VAL CA C 60.795 0.000 1 217 63 63 ASN H H 10.375 0.017 1 218 63 63 ASN C C 174.927 0.000 1 219 63 63 ASN CA C 54.496 0.000 1 220 63 63 ASN N N 127.542 0.157 1 221 64 64 GLY H H 8.952 0.023 1 222 64 64 GLY C C 173.659 0.000 1 223 64 64 GLY CA C 45.378 0.000 1 224 64 64 GLY N N 104.878 0.182 1 225 65 65 ARG H H 7.857 0.019 1 226 65 65 ARG CA C 54.221 0.000 1 227 65 65 ARG CB C 31.815 0.000 1 228 65 65 ARG N N 120.506 0.233 1 229 66 66 SER C C 176.909 0.000 1 230 66 66 SER CA C 58.273 0.030 1 231 66 66 SER CB C 63.880 0.000 1 232 67 67 ILE H H 7.684 0.019 1 233 67 67 ILE C C 174.865 0.000 1 234 67 67 ILE CA C 59.127 0.098 1 235 67 67 ILE CB C 36.832 0.000 1 236 67 67 ILE N N 116.844 0.153 1 237 68 68 LYS H H 7.849 0.012 1 238 68 68 LYS C C 178.240 0.000 1 239 68 68 LYS CA C 58.409 0.030 1 240 68 68 LYS N N 122.639 0.160 1 241 69 69 GLY H H 8.917 0.013 1 242 69 69 GLY C C 174.447 0.000 1 243 69 69 GLY CA C 45.530 0.064 1 244 69 69 GLY N N 114.861 0.158 1 245 70 70 LYS H H 7.855 0.018 1 246 70 70 LYS C C 176.884 0.000 1 247 70 70 LYS CA C 54.815 0.010 1 248 70 70 LYS N N 119.574 0.151 1 249 71 71 THR H H 9.082 0.015 1 250 71 71 THR C C 176.098 0.000 1 251 71 71 THR CA C 60.482 0.010 1 252 71 71 THR N N 111.360 0.168 1 253 72 72 LYS H H 9.062 0.011 1 254 72 72 LYS C C 177.443 0.000 1 255 72 72 LYS CA C 60.090 0.083 1 256 72 72 LYS N N 118.353 0.158 1 257 73 73 VAL H H 7.472 0.014 1 258 73 73 VAL C C 178.277 0.000 1 259 73 73 VAL CA C 65.950 0.031 1 260 73 73 VAL CB C 32.210 0.000 1 261 73 73 VAL N N 117.020 0.165 1 262 74 74 GLU H H 7.659 0.011 1 263 74 74 GLU C C 180.047 0.000 1 264 74 74 GLU CA C 59.456 0.008 1 265 74 74 GLU N N 121.367 0.148 1 266 75 75 VAL H H 8.343 0.012 1 267 75 75 VAL C C 177.018 0.000 1 268 75 75 VAL CA C 66.950 0.017 1 269 75 75 VAL N N 121.004 0.183 1 270 76 76 ALA H H 8.396 0.014 1 271 76 76 ALA C C 179.521 0.000 1 272 76 76 ALA CA C 55.918 0.038 1 273 76 76 ALA N N 121.916 0.153 1 274 77 77 LYS H H 7.978 0.020 1 275 77 77 LYS C C 178.182 0.000 1 276 77 77 LYS CA C 59.467 0.017 1 277 77 77 LYS CB C 32.342 0.000 1 278 77 77 LYS N N 117.933 0.141 1 279 78 78 MET H H 7.799 0.021 1 280 78 78 MET C C 178.888 0.000 1 281 78 78 MET CA C 59.158 0.054 1 282 78 78 MET CB C 33.807 0.000 1 283 78 78 MET N N 117.583 0.159 1 284 79 79 ILE H H 8.022 0.015 1 285 79 79 ILE C C 178.815 0.000 1 286 79 79 ILE CA C 65.117 0.015 1 287 79 79 ILE N N 117.888 0.137 1 288 80 80 GLN H H 8.915 0.015 1 289 80 80 GLN C C 178.094 0.000 1 290 80 80 GLN CA C 59.389 0.014 1 291 80 80 GLN N N 122.122 0.148 1 292 81 81 GLU H H 7.807 0.016 1 293 81 81 GLU C C 176.821 0.000 1 294 81 81 GLU CA C 57.602 0.009 1 295 81 81 GLU N N 114.837 0.141 1 296 82 82 VAL H H 7.118 0.017 1 297 82 82 VAL C C 175.956 0.000 1 298 82 82 VAL CA C 63.385 0.040 1 299 82 82 VAL N N 119.428 0.143 1 300 83 83 LYS H H 8.731 0.011 1 301 83 83 LYS C C 177.200 0.000 1 302 83 83 LYS CA C 55.571 0.029 1 303 83 83 LYS N N 128.457 0.162 1 304 84 84 GLY H H 8.588 0.011 1 305 84 84 GLY C C 173.353 0.000 1 306 84 84 GLY CA C 46.044 0.036 1 307 84 84 GLY N N 112.492 0.181 1 308 85 85 GLU H H 8.374 0.011 1 309 85 85 GLU C C 174.792 0.000 1 310 85 85 GLU CA C 56.108 0.002 1 311 85 85 GLU N N 121.555 0.145 1 312 86 86 VAL H H 9.083 0.014 1 313 86 86 VAL C C 173.239 0.000 1 314 86 86 VAL CA C 60.286 0.010 1 315 86 86 VAL N N 120.290 0.156 1 316 87 87 THR H H 9.363 0.011 1 317 87 87 THR C C 173.853 0.000 1 318 87 87 THR CA C 61.770 0.006 1 319 87 87 THR N N 124.968 0.162 1 320 88 88 ILE H H 9.369 0.019 1 321 88 88 ILE C C 174.612 0.000 1 322 88 88 ILE CA C 58.747 0.018 1 323 88 88 ILE N N 128.123 0.219 1 324 89 89 HIS H H 8.682 0.020 1 325 89 89 HIS C C 176.497 0.000 1 326 89 89 HIS CA C 54.561 0.009 1 327 89 89 HIS N N 128.065 0.149 1 328 90 90 TYR H H 8.442 0.033 1 329 90 90 TYR C C 173.747 0.000 1 330 90 90 TYR CA C 55.674 0.026 1 331 90 90 TYR N N 121.272 0.173 1 332 91 91 ASN H H 9.318 0.018 1 333 91 91 ASN C C 175.222 0.000 1 334 91 91 ASN CA C 51.935 0.025 1 335 91 91 ASN N N 116.853 0.171 1 336 92 92 LYS H H 9.022 0.021 1 337 92 92 LYS C C 176.826 0.000 1 338 92 92 LYS CA C 55.140 0.004 1 339 92 92 LYS N N 124.221 0.155 1 340 93 93 LEU H H 9.093 0.015 1 341 93 93 LEU CA C 55.114 0.000 1 342 93 93 LEU CB C 40.980 0.000 1 343 93 93 LEU N N 127.201 0.170 1 344 94 94 GLN C C 175.253 0.000 1 345 94 94 GLN CA C 55.712 0.016 1 346 95 95 ALA H H 8.273 0.011 1 347 95 95 ALA C C 176.514 0.000 1 348 95 95 ALA CA C 51.945 0.013 1 349 95 95 ALA CB C 20.167 0.000 1 350 95 95 ALA N N 124.049 0.199 1 351 96 96 ASP H H 8.309 0.017 1 352 96 96 ASP CB C 41.800 0.000 1 353 96 96 ASP N N 121.800 0.171 1 354 98 98 LYS H H 8.404 0.031 1 355 98 98 LYS C C 177.883 0.000 1 356 98 98 LYS CA C 57.253 0.084 1 357 98 98 LYS N N 118.130 0.125 1 358 99 99 GLN H H 8.016 0.022 1 359 99 99 GLN CA C 57.494 0.010 1 360 99 99 GLN N N 119.210 0.164 1 361 100 100 LEU H H 8.000 0.014 1 362 100 100 LEU CA C 57.207 0.000 1 363 100 100 LEU N N 120.154 0.191 1 364 101 101 GLU H H 7.875 0.010 1 365 101 101 GLU C C 178.605 0.000 1 366 101 101 GLU CA C 58.590 0.029 1 367 101 101 GLU N N 117.991 0.164 1 368 102 102 VAL H H 7.501 0.012 1 369 102 102 VAL C C 177.913 0.000 1 370 102 102 VAL CA C 64.612 0.007 1 371 102 102 VAL N N 118.317 0.195 1 372 103 103 LEU H H 7.803 0.011 1 373 103 103 LEU C C 178.057 0.000 1 374 103 103 LEU CA C 56.932 0.010 1 375 103 103 LEU N N 121.498 0.203 1 376 104 104 PHE H H 8.034 0.013 1 377 104 104 PHE CA C 57.385 0.000 1 378 104 104 PHE N N 115.362 0.244 1 379 105 105 GLN C C 175.377 0.000 1 380 105 105 GLN CA C 56.183 0.000 1 381 106 106 GLY H H 8.022 0.024 1 382 106 106 GLY CA C 45.200 0.000 1 383 106 106 GLY N N 108.466 0.166 1 384 107 107 PRO C C 178.368 0.000 1 385 107 107 PRO CA C 62.914 0.000 1 386 108 108 VAL H H 8.377 0.013 1 387 108 108 VAL C C 176.433 0.000 1 388 108 108 VAL CA C 64.168 0.033 1 389 108 108 VAL N N 119.855 0.180 1 390 109 109 TYR H H 7.515 0.014 1 391 109 109 TYR C C 177.281 0.000 1 392 109 109 TYR CA C 58.045 0.041 1 393 109 109 TYR N N 117.660 0.224 1 394 110 110 GLY H H 7.872 0.014 1 395 110 110 GLY C C 173.425 0.000 1 396 110 110 GLY CA C 45.238 0.093 1 397 110 110 GLY N N 108.931 0.187 1 398 111 111 ILE H H 7.515 0.011 1 399 111 111 ILE C C 176.054 0.000 1 400 111 111 ILE CA C 61.154 0.015 1 401 111 111 ILE N N 119.580 0.157 1 402 112 112 GLU H H 8.563 0.012 1 403 112 112 GLU C C 175.630 0.000 1 404 112 112 GLU CA C 56.756 0.043 1 405 112 112 GLU N N 125.639 0.166 1 406 113 113 SER H H 8.480 0.013 1 407 113 113 SER C C 173.641 0.000 1 408 113 113 SER CA C 57.156 0.044 1 409 113 113 SER N N 119.162 0.131 1 410 114 114 VAL H H 8.644 0.015 1 411 114 114 VAL C C 174.292 0.000 1 412 114 114 VAL CA C 60.625 0.007 1 413 114 114 VAL N N 118.400 0.286 1 414 115 115 LYS H H 8.510 0.011 1 415 115 115 LYS C C 175.211 0.000 1 416 115 115 LYS CA C 57.178 0.019 1 417 115 115 LYS N N 127.416 0.142 1 418 116 116 ILE H H 9.168 0.018 1 419 116 116 ILE CA C 62.236 0.000 1 420 116 116 ILE N N 125.304 0.164 1 stop_ save_