data_27198 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Dm. Par3 PDZ3 domain ; _BMRB_accession_number 27198 _BMRB_flat_file_name bmr27198.str _Entry_type original _Submission_date 2017-08-02 _Accession_date 2017-08-02 _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 Susanne Bruekner R. . 2 Fabian Renschler A. . 3 Silke Wiesner . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 268 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27197 'Chemical Shift Assignments for Dm. Par3 PDZ1 domain' 27203 'Chemical Shift Assignments for Dm. Par3 PDZ2 domain' 27204 'Chemical Shift Assignments for Hs. Par3 PDZ2 domain' 27205 'Chemical Shift Assignments for Hs. Par3 PDZ3 domain' stop_ _Original_release_date 2017-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the interaction between the cell polarity proteins Par3 and Par6 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29440511 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Renschler Fabian A. . 2 Bruekner Susanne R. . 3 Salomon Paulin L. . 4 Mukherjee Amrita . . 5 Kullmann Lars . . 6 Schutz-Stoffregen Mira C. . 7 Henzler Christine . . 8 Pawson Tony . . 9 Krahn Michael P. . 10 Wiesner Silke . . stop_ _Journal_abbreviation 'Sci. Signal.' _Journal_name_full 'Science signaling' _Journal_volume 11 _Journal_issue 517 _Journal_ISSN 1937-9145 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9899 _Page_last 9899 _Year 2018 _Details . loop_ _Keyword 'PDZ domain' 'Par proteins' Par3 Par6 'cell polarity' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Par3 PDZ3 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Par3 PDZ3 domain' $Par3_PDZ3_domain 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_Par3_PDZ3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Par3_PDZ3_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; NSWHSREELTLHIPVHDTEK AGLGVSVKGKTCSDGDLGIF VKNVIHGGAASRDGRLRMND QLLSVNGVSLRGQNNAEAME TLRRAMVNTPGKHPGTITLL VGRKILRS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASN 2 3 SER 3 4 TRP 4 5 HIS 5 6 SER 6 7 ARG 7 8 GLU 8 9 GLU 9 10 LEU 10 11 THR 11 12 LEU 12 13 HIS 13 14 ILE 14 15 PRO 15 16 VAL 16 17 HIS 17 18 ASP 18 19 THR 19 20 GLU 20 21 LYS 21 22 ALA 22 23 GLY 23 24 LEU 24 25 GLY 25 26 VAL 26 27 SER 27 28 VAL 28 29 LYS 29 30 GLY 30 31 LYS 31 32 THR 32 33 CYS 33 34 SER 34 35 ASP 35 36 GLY 36 37 ASP 37 38 LEU 38 39 GLY 39 40 ILE 40 41 PHE 41 42 VAL 42 43 LYS 43 44 ASN 44 45 VAL 45 46 ILE 46 47 HIS 47 48 GLY 48 49 GLY 49 50 ALA 50 51 ALA 51 52 SER 52 53 ARG 53 54 ASP 54 55 GLY 55 56 ARG 56 57 LEU 57 58 ARG 58 59 MET 59 60 ASN 60 61 ASP 61 62 GLN 62 63 LEU 63 64 LEU 64 65 SER 65 66 VAL 66 67 ASN 67 68 GLY 68 69 VAL 69 70 SER 70 71 LEU 71 72 ARG 72 73 GLY 73 74 GLN 74 75 ASN 75 76 ASN 76 77 ALA 77 78 GLU 78 79 ALA 79 80 MET 80 81 GLU 81 82 THR 82 83 LEU 83 84 ARG 84 85 ARG 85 86 ALA 86 87 MET 87 88 VAL 88 89 ASN 89 90 THR 90 91 PRO 91 92 GLY 92 93 LYS 93 94 HIS 94 95 PRO 95 96 GLY 96 97 THR 97 98 ILE 98 99 THR 99 100 LEU 100 101 LEU 101 102 VAL 102 103 GLY 103 104 ARG 104 105 LYS 105 106 ILE 106 107 LEU 107 108 ARG 108 109 SER 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 $Par3_PDZ3_domain 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Par3_PDZ3_domain 'recombinant technology' . Escherichia coli . pETM-30 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 $Par3_PDZ3_domain 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 0 na indirect . . . . water H 1 protons ppm 4.8 internal indirect . . . 1 water N 15 protons ppm 0 na indirect . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Par3 PDZ3 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 6 5 SER CA C 58.426 0.000 1 2 6 5 SER CB C 64.204 0.000 1 3 7 6 ARG H H 8.411 0.000 1 4 7 6 ARG CA C 55.146 0.417 1 5 7 6 ARG CB C 32.931 0.154 1 6 7 6 ARG N N 122.776 0.000 1 7 8 7 GLU H H 8.383 0.000 1 8 8 7 GLU CA C 56.000 0.000 1 9 8 7 GLU CB C 32.371 0.000 1 10 8 7 GLU N N 121.919 0.063 1 11 9 8 GLU C C 176.104 0.000 1 12 9 8 GLU CA C 47.161 11.234 1 13 9 8 GLU CB C 31.158 0.000 1 14 10 9 LEU H H 9.204 0.000 1 15 10 9 LEU C C 175.102 0.000 1 16 10 9 LEU CA C 54.345 0.020 1 17 10 9 LEU CB C 44.937 0.202 1 18 10 9 LEU N N 124.572 0.000 1 19 11 10 THR H H 8.566 0.000 1 20 11 10 THR C C 173.747 0.000 1 21 11 10 THR CA C 62.673 0.145 1 22 11 10 THR CB C 69.229 0.116 1 23 11 10 THR N N 119.932 0.000 1 24 12 11 LEU H H 9.209 0.000 1 25 12 11 LEU C C 174.193 0.000 1 26 12 11 LEU CA C 53.500 0.132 1 27 12 11 LEU CB C 44.792 0.231 1 28 12 11 LEU N N 127.720 0.000 1 29 13 12 HIS H H 8.354 0.000 1 30 13 12 HIS C C 174.804 0.000 1 31 13 12 HIS CA C 54.961 0.115 1 32 13 12 HIS CB C 29.714 0.116 1 33 13 12 HIS N N 123.588 0.000 1 34 14 13 ILE H H 9.159 0.000 1 35 14 13 ILE CA C 59.235 0.000 1 36 14 13 ILE CB C 40.402 0.000 1 37 14 13 ILE N N 127.924 0.000 1 38 15 14 PRO C C 175.992 0.000 1 39 15 14 PRO CA C 62.961 0.000 1 40 15 14 PRO CB C 32.402 0.000 1 41 16 15 VAL H H 8.213 0.000 1 42 16 15 VAL C C 176.572 0.000 1 43 16 15 VAL CA C 62.050 1.345 1 44 16 15 VAL CB C 33.775 0.884 1 45 16 15 VAL N N 120.338 0.000 1 46 17 16 HIS H H 8.195 0.000 1 47 17 16 HIS CA C 60.853 0.000 1 48 17 16 HIS CB C 29.822 0.000 1 49 17 16 HIS N N 120.338 0.000 1 50 18 17 ASP C C 176.784 0.000 1 51 18 17 ASP CA C 55.942 0.000 1 52 18 17 ASP CB C 40.878 0.000 1 53 19 18 THR H H 8.070 0.000 1 54 19 18 THR C C 175.170 0.000 1 55 19 18 THR CA C 62.355 0.231 1 56 19 18 THR CB C 69.461 0.058 1 57 19 18 THR N N 109.845 0.000 1 58 20 19 GLU H H 8.077 0.000 1 59 20 19 GLU C C 177.018 0.000 1 60 20 19 GLU CA C 57.235 0.036 1 61 20 19 GLU CB C 29.917 0.087 1 62 20 19 GLU N N 122.642 0.000 1 63 21 20 LYS H H 8.348 0.000 1 64 21 20 LYS C C 174.766 0.000 1 65 21 20 LYS CA C 57.907 0.058 1 66 21 20 LYS CB C 32.574 0.087 1 67 21 20 LYS N N 123.588 0.000 1 68 22 21 ALA H H 8.426 0.000 1 69 22 21 ALA C C 178.101 0.000 1 70 22 21 ALA CA C 52.794 0.087 1 71 22 21 ALA CB C 19.459 0.029 1 72 22 21 ALA N N 121.525 0.000 1 73 23 22 GLY H H 8.038 0.000 1 74 23 22 GLY CA C 45.948 0.000 1 75 23 22 GLY N N 106.595 0.000 1 76 24 23 LEU C C 177.230 0.000 1 77 24 23 LEU CA C 56.520 0.000 1 78 24 23 LEU CB C 43.695 0.000 1 79 25 24 GLY H H 8.491 0.000 1 80 25 24 GLY C C 174.617 0.000 1 81 25 24 GLY CA C 47.739 0.115 1 82 25 24 GLY N N 107.002 0.000 1 83 26 25 VAL H H 7.966 0.000 1 84 26 25 VAL C C 174.426 0.000 1 85 26 25 VAL CA C 59.784 0.087 1 86 26 25 VAL CB C 36.185 0.058 1 87 26 25 VAL N N 115.228 0.000 1 88 27 26 SER H H 8.751 0.000 1 89 27 26 SER C C 174.830 0.000 1 90 27 26 SER CA C 56.520 0.058 1 91 27 26 SER CB C 65.012 0.115 1 92 27 26 SER N N 119.291 0.000 1 93 28 27 VAL H H 8.928 0.000 1 94 28 27 VAL C C 174.044 0.000 1 95 28 27 VAL CA C 59.899 0.144 1 96 28 27 VAL CB C 35.606 0.058 1 97 28 27 VAL N N 119.595 0.000 1 98 29 28 LYS H H 9.197 0.000 1 99 29 28 LYS C C 175.042 0.000 1 100 29 28 LYS CA C 54.816 0.202 1 101 29 28 LYS CB C 36.965 0.087 1 102 29 28 LYS N N 119.697 0.000 1 103 30 29 GLY H H 9.057 0.000 1 104 30 29 GLY C C 173.640 0.000 1 105 30 29 GLY CA C 45.162 0.035 1 106 30 29 GLY N N 112.080 0.000 1 107 31 30 LYS H H 8.696 0.000 1 108 31 30 LYS CA C 55.885 0.000 1 109 31 30 LYS CB C 36.546 0.000 1 110 31 30 LYS N N 121.557 0.000 1 111 33 32 CYS CA C 55.790 0.000 1 112 33 32 CYS CB C 31.227 0.000 1 113 34 33 SER H H 7.977 0.000 1 114 34 33 SER CA C 60.258 0.000 1 115 34 33 SER CB C 65.403 0.000 1 116 34 33 SER N N 123.588 0.000 1 117 35 34 ASP C C 175.552 0.000 1 118 35 34 ASP CA C 54.729 0.000 1 119 35 34 ASP CB C 41.904 0.000 1 120 36 35 GLY H H 7.761 0.000 1 121 36 35 GLY C C 172.876 0.000 1 122 36 35 GLY CA C 44.760 0.087 1 123 36 35 GLY N N 108.830 0.000 1 124 37 36 ASP H H 8.576 0.000 1 125 37 36 ASP C C 177.273 0.000 1 126 37 36 ASP CA C 55.844 0.013 1 127 37 36 ASP CB C 40.213 0.075 1 128 37 36 ASP N N 121.424 0.000 1 129 38 37 LEU H H 8.767 0.000 1 130 38 37 LEU CA C 55.472 0.000 1 131 38 37 LEU CB C 45.194 0.000 1 132 38 37 LEU N N 120.338 0.000 1 133 40 39 ILE C C 174.469 0.000 1 134 40 39 ILE CA C 58.600 0.000 1 135 40 39 ILE CB C 38.842 0.000 1 136 41 40 PHE H H 8.918 0.000 1 137 41 40 PHE C C 175.828 0.000 1 138 41 40 PHE CA C 55.590 0.168 1 139 41 40 PHE CB C 43.887 0.077 1 140 41 40 PHE N N 122.776 0.000 1 141 42 41 VAL H H 9.086 0.000 1 142 42 41 VAL C C 175.786 0.000 1 143 42 41 VAL CA C 64.868 0.144 1 144 42 41 VAL CB C 32.285 0.029 1 145 42 41 VAL N N 120.611 0.000 1 146 43 42 LYS H H 9.548 0.000 1 147 43 42 LYS C C 174.830 0.000 1 148 43 42 LYS CA C 57.185 0.203 1 149 43 42 LYS CB C 33.672 0.145 1 150 43 42 LYS N N 107.408 0.000 1 151 44 43 ASN H H 7.611 0.000 1 152 44 43 ASN C C 172.812 0.000 1 153 44 43 ASN CA C 53.198 0.087 1 154 44 43 ASN CB C 42.135 0.058 1 155 44 43 ASN N N 112.994 0.000 1 156 45 44 VAL H H 8.576 0.000 1 157 45 44 VAL C C 175.191 0.000 1 158 45 44 VAL CA C 62.500 0.145 1 159 45 44 VAL CB C 32.400 0.144 1 160 45 44 VAL N N 123.556 0.000 1 161 46 45 ILE H H 8.204 0.000 1 162 46 45 ILE C C 177.209 0.000 1 163 46 45 ILE CA C 62.350 0.294 1 164 46 45 ILE CB C 38.155 0.007 1 165 46 45 ILE N N 128.025 0.000 1 166 47 46 HIS H H 9.189 0.000 1 167 47 46 HIS CA C 59.383 0.000 1 168 47 46 HIS CB C 30.624 0.000 1 169 47 46 HIS N N 130.901 0.000 1 170 48 47 GLY C C 174.791 0.000 1 171 49 48 GLY H H 7.611 0.000 1 172 49 48 GLY C C 173.870 0.000 1 173 49 48 GLY CA C 45.069 0.069 1 174 49 48 GLY N N 106.526 0.000 1 175 50 49 ALA H H 8.806 0.000 1 176 50 49 ALA C C 181.309 0.000 1 177 50 49 ALA CA C 55.956 0.000 1 178 50 49 ALA CB C 19.575 0.029 1 179 50 49 ALA N N 121.220 0.000 1 180 51 50 ALA H H 8.767 0.000 1 181 51 50 ALA C C 180.926 0.000 1 182 51 50 ALA CA C 55.548 0.105 1 183 51 50 ALA CB C 18.853 0.058 1 184 51 50 ALA N N 119.494 0.000 1 185 52 51 SER H H 9.136 0.000 1 186 52 51 SER C C 176.381 0.000 1 187 52 51 SER CA C 60.968 0.058 1 188 52 51 SER CB C 63.106 0.058 1 189 52 51 SER N N 119.088 0.000 1 190 53 52 ARG H H 8.254 0.000 1 191 53 52 ARG C C 178.229 0.000 1 192 53 52 ARG CA C 59.438 0.086 1 193 53 52 ARG CB C 30.378 0.029 1 194 53 52 ARG N N 119.494 0.000 1 195 54 53 ASP H H 7.541 0.000 1 196 54 53 ASP C C 177.868 0.000 1 197 54 53 ASP CA C 57.155 0.174 1 198 54 53 ASP CB C 44.618 0.000 1 199 54 53 ASP N N 117.901 0.000 1 200 55 54 GLY H H 7.706 0.000 1 201 55 54 GLY C C 174.979 0.000 1 202 55 54 GLY CA C 46.684 0.157 1 203 55 54 GLY N N 129.276 0.000 1 204 56 55 ARG H H 7.889 0.000 1 205 56 55 ARG C C 177.082 0.000 1 206 56 55 ARG CA C 58.442 0.131 1 207 56 55 ARG CB C 33.533 0.063 1 208 56 55 ARG N N 119.526 0.000 1 209 57 56 LEU H H 9.299 0.000 1 210 57 56 LEU C C 175.531 0.000 1 211 57 56 LEU CA C 55.884 0.232 1 212 57 56 LEU CB C 43.868 0.173 1 213 57 56 LEU N N 123.353 0.000 1 214 58 57 ARG H H 8.772 0.000 1 215 58 57 ARG C C 175.680 0.000 1 216 58 57 ARG CA C 54.208 0.000 1 217 58 57 ARG CB C 34.835 0.077 1 218 58 57 ARG N N 123.963 0.000 1 219 59 58 MET H H 8.576 0.000 1 220 59 58 MET C C 177.273 0.000 1 221 59 58 MET CA C 58.312 0.080 1 222 59 58 MET CB C 33.328 0.041 1 223 59 58 MET N N 119.119 0.000 1 224 60 59 ASN H H 9.507 0.000 1 225 60 59 ASN C C 174.511 0.000 1 226 60 59 ASN CA C 56.455 0.131 1 227 60 59 ASN CB C 37.770 0.083 1 228 60 59 ASN N N 119.119 0.000 1 229 61 60 ASP H H 8.012 0.000 1 230 61 60 ASP C C 175.807 0.000 1 231 61 60 ASP CA C 56.313 0.140 1 232 61 60 ASP CB C 41.000 0.043 1 233 61 60 ASP N N 121.963 0.000 1 234 62 61 GLN H H 9.472 0.000 1 235 62 61 GLN C C 176.551 0.000 1 236 62 61 GLN CA C 54.560 0.120 1 237 62 61 GLN CB C 29.757 0.159 1 238 62 61 GLN N N 123.994 0.000 1 239 63 62 LEU H H 8.580 0.000 1 240 63 62 LEU C C 174.171 0.000 1 241 63 62 LEU CA C 55.221 0.145 1 242 63 62 LEU CB C 41.269 0.058 1 243 63 62 LEU N N 126.705 0.000 1 244 64 63 LEU H H 8.866 0.000 1 245 64 63 LEU C C 177.889 0.000 1 246 64 63 LEU CA C 55.942 0.000 1 247 64 63 LEU CB C 42.799 0.145 1 248 64 63 LEU N N 123.588 0.000 1 249 65 64 SER H H 7.804 0.000 1 250 65 64 SER C C 172.493 0.000 1 251 65 64 SER CA C 57.675 0.231 1 252 65 64 SER CB C 65.600 0.049 1 253 65 64 SER N N 112.994 0.000 1 254 66 65 VAL H H 8.625 0.000 1 255 66 65 VAL C C 174.363 0.000 1 256 66 65 VAL CA C 59.896 0.083 1 257 66 65 VAL CB C 34.487 0.036 1 258 66 65 VAL N N 122.776 0.000 1 259 67 66 ASN H H 10.021 0.000 1 260 67 66 ASN C C 174.915 0.000 1 261 67 66 ASN CA C 54.277 0.182 1 262 67 66 ASN CB C 37.452 0.112 1 263 67 66 ASN N N 126.838 0.000 1 264 68 67 GLY H H 8.843 0.000 1 265 68 67 GLY C C 173.725 0.000 1 266 68 67 GLY CA C 45.451 0.163 1 267 68 67 GLY N N 128.463 0.000 1 268 69 68 VAL H H 8.195 0.000 1 269 69 68 VAL C C 175.106 0.000 1 270 69 68 VAL CA C 62.437 0.139 1 271 69 68 VAL CB C 31.891 0.097 1 272 69 68 VAL N N 125.213 0.000 1 273 70 69 SER H H 8.569 0.000 1 274 70 69 SER C C 175.828 0.000 1 275 70 69 SER CA C 58.784 0.069 1 276 70 69 SER CB C 64.224 0.136 1 277 70 69 SER N N 120.338 0.000 1 278 71 70 LEU H H 8.570 0.000 1 279 71 70 LEU C C 177.740 0.000 1 280 71 70 LEU CA C 54.366 0.000 1 281 71 70 LEU CB C 41.752 0.079 1 282 71 70 LEU N N 124.807 0.000 1 283 72 71 ARG H H 8.150 0.000 1 284 72 71 ARG C C 177.423 0.000 1 285 72 71 ARG CA C 57.471 0.206 1 286 72 71 ARG CB C 31.121 0.152 1 287 72 71 ARG N N 120.338 0.000 1 288 73 72 GLY H H 8.920 0.002 1 289 73 72 GLY C C 173.704 0.000 1 290 73 72 GLY N N 110.994 0.000 1 291 74 73 GLN H H 7.221 0.000 1 292 74 73 GLN C C 176.083 0.000 1 293 74 73 GLN N N 117.869 0.000 1 294 75 74 ASN H H 9.029 0.000 1 295 75 74 ASN N N 121.322 0.000 1 296 76 75 ASN C C 176.912 0.000 1 297 76 75 ASN CA C 56.347 0.000 1 298 76 75 ASN CB C 37.051 0.000 1 299 77 76 ALA H H 8.441 0.000 1 300 77 76 ALA C C 181.309 0.000 1 301 77 76 ALA CA C 55.728 0.100 1 302 77 76 ALA CB C 17.986 0.057 1 303 77 76 ALA N N 122.947 0.000 1 304 78 77 GLU H H 8.462 0.000 1 305 78 77 GLU C C 178.951 0.000 1 306 78 77 GLU CA C 59.321 0.145 1 307 78 77 GLU CB C 29.916 0.202 1 308 78 77 GLU N N 121.151 0.000 1 309 79 78 ALA H H 9.120 0.000 1 310 79 78 ALA C C 179.928 0.000 1 311 79 78 ALA CA C 55.239 0.000 1 312 79 78 ALA CB C 19.112 0.086 1 313 79 78 ALA N N 123.556 0.000 1 314 80 79 MET H H 8.340 0.000 1 315 80 79 MET C C 179.078 0.000 1 316 80 79 MET CA C 58.397 0.028 1 317 80 79 MET CB C 31.996 0.087 1 318 80 79 MET N N 116.041 0.000 1 319 81 80 GLU H H 7.533 0.000 1 320 81 80 GLU C C 178.611 0.000 1 321 81 80 GLU CA C 59.004 0.173 1 322 81 80 GLU CB C 29.078 0.057 1 323 81 80 GLU N N 121.017 0.000 1 324 82 81 THR H H 8.846 0.000 1 325 82 81 THR C C 176.444 0.000 1 326 82 81 THR CA C 66.775 0.028 1 327 82 81 THR CB C 67.901 0.000 1 328 82 81 THR N N 120.306 0.000 1 329 83 82 LEU H H 8.544 0.000 1 330 83 82 LEU C C 177.188 0.000 1 331 83 82 LEU CA C 59.148 0.144 1 332 83 82 LEU CB C 42.106 0.087 1 333 83 82 LEU N N 122.236 0.000 1 334 84 83 ARG H H 7.821 0.000 1 335 84 83 ARG C C 179.567 0.000 1 336 84 83 ARG CA C 59.928 0.232 1 337 84 83 ARG CB C 30.552 0.202 1 338 84 83 ARG N N 117.869 0.000 1 339 85 84 ARG H H 8.155 0.000 1 340 85 84 ARG C C 178.639 0.000 1 341 85 84 ARG CA C 59.403 0.052 1 342 85 84 ARG CB C 30.483 0.386 1 343 85 84 ARG N N 117.869 0.000 1 344 86 85 ALA H H 8.484 0.000 1 345 86 85 ALA C C 179.036 0.000 1 346 86 85 ALA CA C 54.412 0.087 1 347 86 85 ALA CB C 19.348 0.091 1 348 86 85 ALA N N 121.557 0.000 1 349 87 86 MET H H 7.735 0.000 1 350 87 86 MET C C 176.593 0.000 1 351 87 86 MET CA C 57.300 0.202 1 352 87 86 MET CB C 33.296 0.173 1 353 87 86 MET N N 113.908 0.000 1 354 88 87 VAL H H 7.320 0.000 1 355 88 87 VAL C C 176.274 0.000 1 356 88 87 VAL CA C 63.280 0.115 1 357 88 87 VAL CB C 33.209 0.202 1 358 88 87 VAL N N 114.924 0.000 1 359 89 88 ASN H H 8.299 0.000 1 360 89 88 ASN C C 174.851 0.000 1 361 89 88 ASN CA C 53.805 0.231 1 362 89 88 ASN CB C 40.113 0.058 1 363 89 88 ASN N N 120.002 0.000 1 364 90 89 THR H H 8.042 0.000 1 365 90 89 THR CA C 60.564 0.000 1 366 90 89 THR CB C 70.674 0.000 1 367 90 89 THR N N 117.463 0.000 1 368 91 90 PRO C C 177.570 0.000 1 369 91 90 PRO CA C 63.684 0.000 1 370 91 90 PRO CB C 32.256 0.000 1 371 92 91 GLY H H 8.431 0.000 1 372 92 91 GLY C C 174.150 0.000 1 373 92 91 GLY CA C 45.195 0.128 1 374 92 91 GLY N N 109.236 0.000 1 375 93 92 LYS H H 8.105 0.000 1 376 93 92 LYS N N 120.338 0.000 1 377 95 94 PRO C C 177.953 0.000 1 378 95 94 PRO CA C 63.857 0.000 1 379 95 94 PRO CB C 32.198 0.000 1 380 96 95 GLY H H 9.058 0.000 1 381 96 95 GLY C C 174.214 0.000 1 382 96 95 GLY CA C 46.092 0.260 1 383 96 95 GLY N N 110.759 0.000 1 384 97 96 THR H H 7.661 0.000 1 385 97 96 THR C C 173.832 0.000 1 386 97 96 THR CA C 60.796 0.115 1 387 97 96 THR CB C 72.956 0.087 1 388 97 96 THR N N 111.877 0.000 1 389 98 97 ILE H H 8.866 0.000 1 390 98 97 ILE C C 174.872 0.000 1 391 98 97 ILE CA C 58.022 1.964 1 392 98 97 ILE CB C 40.459 0.174 1 393 98 97 ILE N N 123.588 0.000 1 394 99 98 THR H H 8.800 0.000 1 395 99 98 THR C C 174.278 0.000 1 396 99 98 THR CA C 62.499 0.087 1 397 99 98 THR CB C 70.385 0.173 1 398 99 98 THR N N 124.369 0.000 1 399 100 99 LEU H H 9.365 0.000 1 400 100 99 LEU C C 174.405 0.000 1 401 100 99 LEU CA C 53.170 0.115 1 402 100 99 LEU CB C 46.250 0.103 1 403 100 99 LEU N N 128.736 0.000 1 404 101 100 LEU H H 8.157 0.000 1 405 101 100 LEU C C 176.104 0.000 1 406 101 100 LEU CA C 54.614 0.115 1 407 101 100 LEU CB C 44.388 0.173 1 408 101 100 LEU N N 125.384 0.000 1 409 102 101 VAL H H 9.327 0.000 1 410 102 101 VAL C C 174.341 0.000 1 411 102 101 VAL CA C 58.715 0.057 1 412 102 101 VAL CB C 35.693 0.087 1 413 102 101 VAL N N 122.134 0.000 1 414 103 102 GLY H H 9.407 0.000 1 415 103 102 GLY C C 172.536 0.000 1 416 103 102 GLY CA C 44.301 0.144 1 417 103 102 GLY N N 108.728 0.000 1 418 104 103 ARG H H 9.151 0.000 1 419 104 103 ARG C C 174.490 0.000 1 420 104 103 ARG CA C 55.307 0.115 1 421 104 103 ARG CB C 34.855 0.115 1 422 104 103 ARG N N 127.111 0.000 1 423 105 104 LYS H H 8.740 0.000 1 424 105 104 LYS C C 176.168 0.000 1 425 105 104 LYS CA C 57.097 0.057 1 426 105 104 LYS CB C 33.440 0.087 1 427 105 104 LYS N N 126.502 0.000 1 428 106 105 ILE H H 8.428 0.000 1 429 106 105 ILE C C 175.403 0.000 1 430 106 105 ILE CA C 53.709 10.023 1 431 106 105 ILE CB C 39.651 0.000 1 432 106 105 ILE N N 125.080 0.000 1 433 107 106 LEU H H 8.527 0.000 1 434 107 106 LEU C C 176.636 0.000 1 435 107 106 LEU CA C 55.104 0.028 1 436 107 106 LEU CB C 42.626 0.029 1 437 107 106 LEU N N 128.025 0.000 1 438 108 107 ARG H H 8.486 0.000 1 439 108 107 ARG C C 175.085 0.000 1 440 108 107 ARG CA C 55.913 0.203 1 441 108 107 ARG CB C 31.332 0.057 1 442 108 107 ARG N N 123.963 0.000 1 443 109 108 SER H H 7.977 0.000 1 444 109 108 SER CA C 60.275 0.000 1 445 109 108 SER CB C 65.186 0.000 1 446 109 108 SER N N 122.744 0.000 1 stop_ save_