data_26866 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SNX27 PDZ domain ; _BMRB_accession_number 26866 _BMRB_flat_file_name bmr26866.str _Entry_type original _Submission_date 2016-08-04 _Accession_date 2016-08-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone Chemical shift data for the rat SNX27 PDZ domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Collins Brett . . 2 Mas Caroline . . 3 Clairfeuille Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 96 "13C chemical shifts" 276 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-06 update BMRB 'update entry citation' 2016-08-30 original author 'original release' stop_ _Original_release_date 2016-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A molecular code for endosomal recycling of phosphorylated cargos by the SNX27-retromer complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27595347 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clairfeuille Thomas . . 2 Mas Caroline . . 3 Chan Audrey . . 4 Yang Zhe . . 5 Tello-Lafoz Maria . . 6 Chandra Mintu . . 7 Widagdo Jocelyn . . 8 Kerr Markus . . 9 Paul Blessy . . 10 Merida Isabel . . 11 Teasdale Rohan . . 12 Pavlos Nathan . . 13 Anggono Victor . . 14 Collins Brett . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_volume 23 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 921 _Page_last 932 _Year 2016 _Details . loop_ _Keyword 'PDZ domain' endosome 'sorting nexin' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_previous_citation _Saveframe_category citation _Citation_full . _Citation_title ; A unique PDZ domain and arrestin-like fold interaction reveals mechanistic details of endocytic recycling by SNX27-retromer ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25136126 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Collins Brett . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 111 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first E3604 _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PDZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $PDZ_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_PDZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; GSHGGSPRVVRIVKSESGYG FNVRGQVSEGGQLRSINGEL YAPLQHVSAVLPGGAADRAG VRKGDRILEVNGVNVEGATH KQVVDLIRAGEKELILTVLS V ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 35 GLY 2 36 SER 3 37 HIS 4 38 GLY 5 39 GLY 6 40 SER 7 41 PRO 8 42 ARG 9 43 VAL 10 44 VAL 11 45 ARG 12 46 ILE 13 47 VAL 14 48 LYS 15 49 SER 16 50 GLU 17 51 SER 18 52 GLY 19 53 TYR 20 54 GLY 21 55 PHE 22 56 ASN 23 57 VAL 24 58 ARG 25 59 GLY 26 60 GLN 27 61 VAL 28 62 SER 29 63 GLU 30 64 GLY 31 65 GLY 32 66 GLN 33 67 LEU 34 68 ARG 35 69 SER 36 70 ILE 37 71 ASN 38 72 GLY 39 73 GLU 40 74 LEU 41 75 TYR 42 76 ALA 43 77 PRO 44 78 LEU 45 79 GLN 46 80 HIS 47 81 VAL 48 82 SER 49 83 ALA 50 84 VAL 51 85 LEU 52 86 PRO 53 87 GLY 54 88 GLY 55 89 ALA 56 90 ALA 57 91 ASP 58 92 ARG 59 93 ALA 60 94 GLY 61 95 VAL 62 96 ARG 63 97 LYS 64 98 GLY 65 99 ASP 66 100 ARG 67 101 ILE 68 102 LEU 69 103 GLU 70 104 VAL 71 105 ASN 72 106 GLY 73 107 VAL 74 108 ASN 75 109 VAL 76 110 GLU 77 111 GLY 78 112 ALA 79 113 THR 80 114 HIS 81 115 LYS 82 116 GLN 83 117 VAL 84 118 VAL 85 119 ASP 86 120 LEU 87 121 ILE 88 122 ARG 89 123 ALA 90 124 GLY 91 125 GLU 92 126 LYS 93 127 GLU 94 128 LEU 95 129 ILE 96 130 LEU 97 131 THR 98 132 VAL 99 133 LEU 100 134 SER 101 135 VAL 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 $PDZ_domain 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 $PDZ_domain 'recombinant technology' . Escherichia coli . pGEX4T-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM Hepes (pH 7) and 200 mM NaCl' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ_domain 0.8 mM '[U-100% 13C; U-100% 15N]' Hepes 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 0.2 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' 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 'PDZ 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 35 1 GLY C C 174.270 0.000 1 2 36 2 SER H H 8.226 0.002 1 3 36 2 SER C C 174.533 0.000 1 4 36 2 SER CA C 58.389 0.030 1 5 36 2 SER CB C 63.820 0.056 1 6 36 2 SER N N 115.697 0.030 1 7 37 3 HIS H H 8.099 0.000 1 8 37 3 HIS C C 175.880 0.000 1 9 37 3 HIS N N 126.077 0.000 1 10 38 4 GLY H H 8.367 0.003 1 11 38 4 GLY C C 174.374 0.000 1 12 38 4 GLY CA C 45.486 0.000 1 13 38 4 GLY N N 109.752 0.024 1 14 39 5 GLY H H 8.311 0.004 1 15 39 5 GLY C C 173.395 0.000 1 16 39 5 GLY CA C 45.045 0.079 1 17 39 5 GLY N N 108.579 0.031 1 18 40 6 SER H H 8.240 0.004 1 19 40 6 SER CA C 56.081 0.000 1 20 40 6 SER CB C 63.751 0.000 1 21 40 6 SER N N 115.952 0.098 1 22 41 7 PRO C C 175.951 0.000 1 23 41 7 PRO CA C 62.975 0.000 1 24 41 7 PRO CB C 32.496 0.000 1 25 42 8 ARG H H 9.239 0.000 1 26 42 8 ARG C C 173.465 0.000 1 27 42 8 ARG CA C 54.484 0.007 1 28 42 8 ARG CB C 32.734 0.033 1 29 42 8 ARG N N 121.854 0.011 1 30 43 9 VAL H H 8.470 0.002 1 31 43 9 VAL C C 176.619 0.000 1 32 43 9 VAL CA C 61.906 0.053 1 33 43 9 VAL CB C 32.489 0.003 1 34 43 9 VAL N N 123.651 0.013 1 35 44 10 VAL H H 9.274 0.001 1 36 44 10 VAL C C 173.074 0.000 1 37 44 10 VAL CA C 60.235 0.011 1 38 44 10 VAL CB C 34.847 0.055 1 39 44 10 VAL N N 126.230 0.011 1 40 45 11 ARG H H 8.463 0.008 1 41 45 11 ARG C C 174.784 0.000 1 42 45 11 ARG CA C 54.688 0.021 1 43 45 11 ARG CB C 31.748 0.005 1 44 45 11 ARG N N 125.643 0.115 1 45 46 12 ILE H H 9.406 0.002 1 46 46 12 ILE C C 174.879 0.000 1 47 46 12 ILE CA C 60.738 0.010 1 48 46 12 ILE CB C 40.398 0.002 1 49 46 12 ILE N N 125.604 0.007 1 50 47 13 VAL H H 8.535 0.002 1 51 47 13 VAL C C 175.590 0.000 1 52 47 13 VAL CA C 62.497 0.004 1 53 47 13 VAL CB C 32.345 0.060 1 54 47 13 VAL N N 128.382 0.007 1 55 48 14 LYS H H 8.415 0.001 1 56 48 14 LYS C C 176.099 0.000 1 57 48 14 LYS CA C 58.440 0.005 1 58 48 14 LYS CB C 33.267 0.017 1 59 48 14 LYS N N 127.793 0.023 1 60 49 15 SER H H 7.748 0.014 1 61 49 15 SER CA C 56.840 0.058 1 62 49 15 SER CB C 65.772 0.025 1 63 49 15 SER N N 121.525 0.053 1 64 50 16 GLU H H 9.212 0.002 1 65 50 16 GLU C C 177.351 0.000 1 66 50 16 GLU N N 122.830 0.010 1 67 51 17 SER H H 8.043 0.004 1 68 51 17 SER C C 174.439 0.000 1 69 51 17 SER CA C 57.744 0.007 1 70 51 17 SER CB C 63.285 0.007 1 71 51 17 SER N N 111.573 0.028 1 72 52 18 GLY H H 7.676 0.000 1 73 52 18 GLY CA C 44.731 0.000 1 74 52 18 GLY N N 109.732 0.009 1 75 53 19 TYR C C 176.994 0.000 1 76 53 19 TYR CA C 60.200 0.074 1 77 53 19 TYR CB C 40.242 0.014 1 78 54 20 GLY H H 8.682 0.005 1 79 54 20 GLY C C 176.001 0.000 1 80 54 20 GLY CA C 47.498 0.007 1 81 54 20 GLY N N 105.724 0.020 1 82 55 21 PHE H H 7.580 0.004 1 83 55 21 PHE C C 171.888 0.000 1 84 55 21 PHE CA C 56.479 0.018 1 85 55 21 PHE CB C 40.269 0.004 1 86 55 21 PHE N N 115.894 0.011 1 87 56 22 ASN H H 8.473 0.002 1 88 56 22 ASN C C 174.030 0.000 1 89 56 22 ASN CA C 53.183 0.000 1 90 56 22 ASN CB C 38.827 0.000 1 91 56 22 ASN N N 118.042 0.024 1 92 57 23 VAL H H 8.620 0.002 1 93 57 23 VAL C C 175.210 0.000 1 94 57 23 VAL CA C 62.576 0.000 1 95 57 23 VAL CB C 32.575 0.000 1 96 57 23 VAL N N 118.263 0.075 1 97 58 24 ARG H H 8.359 0.000 1 98 58 24 ARG C C 173.510 0.000 1 99 58 24 ARG CA C 55.777 0.000 1 100 58 24 ARG CB C 34.027 0.000 1 101 58 24 ARG N N 119.477 0.000 1 102 59 25 GLY H H 8.324 0.002 1 103 59 25 GLY C C 174.066 0.000 1 104 59 25 GLY CA C 45.268 0.000 1 105 59 25 GLY N N 109.777 0.048 1 106 60 26 GLN H H 8.236 0.005 1 107 60 26 GLN C C 176.042 0.000 1 108 60 26 GLN CA C 55.727 0.035 1 109 60 26 GLN CB C 29.707 0.017 1 110 60 26 GLN N N 119.466 0.006 1 111 61 27 VAL H H 8.270 0.001 1 112 61 27 VAL C C 176.147 0.000 1 113 61 27 VAL CA C 62.270 0.002 1 114 61 27 VAL CB C 32.949 0.016 1 115 61 27 VAL N N 121.529 0.045 1 116 62 28 SER H H 8.409 0.005 1 117 62 28 SER C C 174.412 0.000 1 118 62 28 SER CA C 58.194 0.013 1 119 62 28 SER CB C 63.986 0.029 1 120 62 28 SER N N 119.445 0.082 1 121 63 29 GLU H H 8.550 0.001 1 122 63 29 GLU C C 177.024 0.000 1 123 63 29 GLU CA C 56.975 0.000 1 124 63 29 GLU CB C 30.234 0.000 1 125 63 29 GLU N N 122.985 0.000 1 126 64 30 GLY H H 8.514 0.001 1 127 64 30 GLY C C 174.831 0.000 1 128 64 30 GLY CA C 45.512 0.000 1 129 64 30 GLY N N 110.159 0.006 1 130 65 31 GLY H H 8.281 0.001 1 131 65 31 GLY C C 173.858 0.000 1 132 65 31 GLY CA C 45.253 0.014 1 133 65 31 GLY N N 108.661 0.055 1 134 66 32 GLN H H 8.196 0.001 1 135 66 32 GLN C C 175.813 0.000 1 136 66 32 GLN CA C 55.832 0.000 1 137 66 32 GLN CB C 29.764 0.064 1 138 66 32 GLN N N 120.499 0.052 1 139 67 33 LEU H H 8.348 0.002 1 140 67 33 LEU C C 176.683 0.000 1 141 67 33 LEU CA C 54.995 0.011 1 142 67 33 LEU CB C 42.749 0.004 1 143 67 33 LEU N N 123.367 0.093 1 144 68 34 ARG H H 8.355 0.001 1 145 68 34 ARG C C 176.052 0.000 1 146 68 34 ARG CA C 55.451 0.000 1 147 68 34 ARG CB C 31.952 0.000 1 148 68 34 ARG N N 121.420 0.056 1 149 69 35 SER H H 8.495 0.003 1 150 69 35 SER C C 175.534 0.000 1 151 69 35 SER CA C 57.576 0.026 1 152 69 35 SER CB C 64.252 0.006 1 153 69 35 SER N N 117.435 0.012 1 154 70 36 ILE H H 8.503 0.002 1 155 70 36 ILE C C 176.133 0.090 1 156 70 36 ILE CA C 62.274 0.004 1 157 70 36 ILE CB C 38.656 0.068 1 158 70 36 ILE N N 122.552 0.029 1 159 71 37 ASN H H 8.382 0.002 1 160 71 37 ASN C C 175.623 0.000 1 161 71 37 ASN CA C 53.411 0.000 1 162 71 37 ASN CB C 38.509 0.000 1 163 71 37 ASN N N 120.352 0.077 1 164 72 38 GLY H H 8.305 0.001 1 165 72 38 GLY C C 174.169 0.000 1 166 72 38 GLY CA C 45.531 0.046 1 167 72 38 GLY N N 109.501 0.014 1 168 73 39 GLU H H 8.010 0.004 1 169 73 39 GLU C C 176.032 0.000 1 170 73 39 GLU CA C 56.043 0.026 1 171 73 39 GLU CB C 30.511 0.009 1 172 73 39 GLU N N 120.483 0.034 1 173 74 40 LEU H H 8.343 0.013 1 174 74 40 LEU C C 177.069 0.000 1 175 74 40 LEU CA C 55.167 0.045 1 176 74 40 LEU CB C 42.631 0.073 1 177 74 40 LEU N N 123.062 0.056 1 178 75 41 TYR H H 8.241 0.013 1 179 75 41 TYR C C 175.301 0.000 1 180 75 41 TYR CA C 57.565 0.000 1 181 75 41 TYR CB C 39.752 0.000 1 182 75 41 TYR N N 121.537 0.129 1 183 76 42 ALA H H 8.548 0.015 1 184 76 42 ALA CA C 50.479 0.000 1 185 76 42 ALA CB C 18.261 0.000 1 186 76 42 ALA N N 126.796 0.067 1 187 77 43 PRO C C 176.799 0.000 1 188 77 43 PRO CA C 63.746 0.000 1 189 77 43 PRO CB C 32.092 0.000 1 190 78 44 LEU H H 8.184 0.001 1 191 78 44 LEU C C 177.851 0.000 1 192 78 44 LEU CA C 53.952 0.002 1 193 78 44 LEU CB C 43.931 0.037 1 194 78 44 LEU N N 122.035 0.020 1 195 79 45 GLN H H 9.654 0.004 1 196 79 45 GLN C C 175.429 0.000 1 197 79 45 GLN CA C 54.633 0.069 1 198 79 45 GLN CB C 28.898 0.086 1 199 79 45 GLN N N 121.780 0.048 1 200 80 46 HIS H H 8.995 0.003 1 201 80 46 HIS C C 174.185 0.000 1 202 80 46 HIS CA C 53.992 0.015 1 203 80 46 HIS CB C 33.716 0.019 1 204 80 46 HIS N N 117.870 0.015 1 205 81 47 VAL H H 9.123 0.002 1 206 81 47 VAL C C 176.561 0.000 1 207 81 47 VAL CA C 62.987 0.002 1 208 81 47 VAL CB C 31.489 0.003 1 209 81 47 VAL N N 120.796 0.028 1 210 82 48 SER H H 9.075 0.012 1 211 82 48 SER C C 174.518 0.000 1 212 82 48 SER CA C 58.757 0.012 1 213 82 48 SER CB C 64.044 0.006 1 214 82 48 SER N N 126.512 0.072 1 215 83 49 ALA H H 7.482 0.002 1 216 83 49 ALA C C 175.278 0.000 1 217 83 49 ALA CA C 52.512 0.002 1 218 83 49 ALA CB C 22.005 0.001 1 219 83 49 ALA N N 122.551 0.017 1 220 84 50 VAL H H 8.613 0.002 1 221 84 50 VAL C C 175.109 0.000 1 222 84 50 VAL CA C 61.483 0.004 1 223 84 50 VAL CB C 34.994 0.010 1 224 84 50 VAL N N 119.725 0.002 1 225 85 51 LEU H H 7.992 0.001 1 226 85 51 LEU CA C 53.274 0.000 1 227 85 51 LEU CB C 42.988 0.000 1 228 85 51 LEU N N 130.486 0.006 1 229 86 52 PRO C C 178.491 0.000 1 230 86 52 PRO CA C 64.047 0.007 1 231 86 52 PRO CB C 31.454 0.007 1 232 87 53 GLY H H 10.574 0.002 1 233 87 53 GLY C C 174.940 0.000 1 234 87 53 GLY CA C 45.588 0.096 1 235 87 53 GLY N N 116.269 0.008 1 236 88 54 GLY H H 8.050 0.001 1 237 88 54 GLY C C 173.187 0.000 1 238 88 54 GLY CA C 44.643 0.024 1 239 88 54 GLY N N 107.298 0.032 1 240 89 55 ALA H H 8.934 0.000 1 241 89 55 ALA C C 180.758 0.000 1 242 89 55 ALA CA C 55.959 0.011 1 243 89 55 ALA CB C 19.002 0.009 1 244 89 55 ALA N N 120.241 0.007 1 245 90 56 ALA H H 7.934 0.003 1 246 90 56 ALA C C 178.404 0.000 1 247 90 56 ALA CA C 55.282 0.011 1 248 90 56 ALA CB C 17.931 0.005 1 249 90 56 ALA N N 121.074 0.009 1 250 91 57 ASP H H 8.974 0.007 1 251 91 57 ASP C C 180.501 0.000 1 252 91 57 ASP CA C 57.224 0.015 1 253 91 57 ASP CB C 42.280 0.017 1 254 91 57 ASP N N 121.064 0.029 1 255 92 58 ARG H H 8.410 0.001 1 256 92 58 ARG C C 177.941 0.000 1 257 92 58 ARG CA C 59.235 0.010 1 258 92 58 ARG CB C 30.005 0.008 1 259 92 58 ARG N N 117.824 0.019 1 260 93 59 ALA H H 7.639 0.002 1 261 93 59 ALA C C 177.412 0.000 1 262 93 59 ALA CA C 52.584 0.069 1 263 93 59 ALA CB C 20.523 0.013 1 264 93 59 ALA N N 119.296 0.014 1 265 94 60 GLY H H 7.808 0.001 1 266 94 60 GLY C C 175.388 0.000 1 267 94 60 GLY CA C 45.442 0.002 1 268 94 60 GLY N N 104.819 0.009 1 269 95 61 VAL H H 7.971 0.003 1 270 95 61 VAL C C 173.913 0.000 1 271 95 61 VAL CA C 63.783 0.010 1 272 95 61 VAL CB C 31.452 0.006 1 273 95 61 VAL N N 122.758 0.021 1 274 96 62 ARG H H 8.671 0.003 1 275 96 62 ARG C C 175.577 0.000 1 276 96 62 ARG CA C 53.763 0.020 1 277 96 62 ARG CB C 33.003 0.016 1 278 96 62 ARG N N 127.015 0.019 1 279 97 63 LYS H H 8.608 0.002 1 280 97 63 LYS C C 177.310 0.000 1 281 97 63 LYS CA C 58.743 0.014 1 282 97 63 LYS CB C 31.990 0.008 1 283 97 63 LYS N N 121.890 0.017 1 284 98 64 GLY H H 9.364 0.002 1 285 98 64 GLY C C 174.220 0.000 1 286 98 64 GLY CA C 44.737 0.010 1 287 98 64 GLY N N 116.399 0.014 1 288 99 65 ASP H H 8.075 0.017 1 289 99 65 ASP C C 176.079 0.000 1 290 99 65 ASP CA C 56.220 0.007 1 291 99 65 ASP CB C 40.709 0.019 1 292 99 65 ASP N N 122.432 0.019 1 293 100 66 ARG H H 8.833 0.001 1 294 100 66 ARG C C 176.312 0.000 1 295 100 66 ARG CA C 55.145 0.040 1 296 100 66 ARG CB C 32.072 0.047 1 297 100 66 ARG N N 121.723 0.009 1 298 101 67 ILE H H 8.400 0.005 1 299 101 67 ILE C C 173.511 0.000 1 300 101 67 ILE CA C 62.003 0.005 1 301 101 67 ILE CB C 38.496 0.016 1 302 101 67 ILE N N 121.764 0.094 1 303 102 68 LEU H H 8.721 0.002 1 304 102 68 LEU C C 177.512 0.000 1 305 102 68 LEU CA C 56.054 0.079 1 306 102 68 LEU CB C 43.931 0.107 1 307 102 68 LEU N N 126.533 0.018 1 308 103 69 GLU H H 7.589 0.003 1 309 103 69 GLU C C 175.266 0.000 1 310 103 69 GLU CA C 54.573 0.023 1 311 103 69 GLU CB C 35.295 0.024 1 312 103 69 GLU N N 114.195 0.029 1 313 104 70 VAL H H 7.588 0.000 1 314 104 70 VAL C C 175.430 0.000 1 315 104 70 VAL CA C 61.277 0.002 1 316 104 70 VAL CB C 33.748 0.003 1 317 104 70 VAL N N 114.205 0.000 1 318 105 71 ASN H H 9.860 0.002 1 319 105 71 ASN C C 175.163 0.000 1 320 105 71 ASN CA C 54.383 0.067 1 321 105 71 ASN CB C 37.199 0.007 1 322 105 71 ASN N N 126.353 0.019 1 323 106 72 GLY H H 8.439 0.001 1 324 106 72 GLY C C 173.651 0.000 1 325 106 72 GLY CA C 45.309 0.007 1 326 106 72 GLY N N 102.264 0.023 1 327 107 73 VAL H H 7.987 0.002 1 328 107 73 VAL C C 175.524 0.000 1 329 107 73 VAL CA C 61.763 0.003 1 330 107 73 VAL CB C 32.484 0.012 1 331 107 73 VAL N N 123.105 0.051 1 332 108 74 ASN H H 8.836 0.001 1 333 108 74 ASN C C 176.468 0.000 1 334 108 74 ASN CA C 55.317 0.022 1 335 108 74 ASN CB C 39.254 0.000 1 336 108 74 ASN N N 127.019 0.020 1 337 109 75 VAL H H 8.305 0.004 1 338 109 75 VAL C C 176.887 0.000 1 339 109 75 VAL CA C 60.013 0.000 1 340 109 75 VAL CB C 30.296 0.000 1 341 109 75 VAL N N 118.376 0.062 1 342 110 76 GLU H H 8.625 0.001 1 343 110 76 GLU C C 177.822 0.000 1 344 110 76 GLU CA C 59.037 0.000 1 345 110 76 GLU CB C 29.250 0.000 1 346 110 76 GLU N N 125.820 0.004 1 347 111 77 GLY H H 8.720 0.001 1 348 111 77 GLY C C 173.622 0.000 1 349 111 77 GLY CA C 45.703 0.000 1 350 111 77 GLY N N 113.744 0.018 1 351 112 78 ALA H H 7.433 0.001 1 352 112 78 ALA C C 177.921 0.000 1 353 112 78 ALA CA C 51.568 0.030 1 354 112 78 ALA CB C 20.252 0.002 1 355 112 78 ALA N N 122.718 0.013 1 356 113 79 THR H H 8.812 0.000 1 357 113 79 THR C C 174.770 0.000 1 358 113 79 THR CA C 60.781 0.007 1 359 113 79 THR CB C 71.040 0.011 1 360 113 79 THR N N 120.945 0.000 1 361 114 80 HIS H H 8.217 0.000 1 362 114 80 HIS C C 176.344 0.000 1 363 114 80 HIS CA C 61.100 0.035 1 364 114 80 HIS CB C 29.782 0.008 1 365 114 80 HIS N N 116.916 0.177 1 366 115 81 LYS H H 8.216 0.002 1 367 115 81 LYS C C 177.641 0.000 1 368 115 81 LYS CA C 59.047 0.012 1 369 115 81 LYS CB C 32.746 0.013 1 370 115 81 LYS N N 116.685 0.035 1 371 116 82 GLN H H 7.640 0.002 1 372 116 82 GLN C C 179.413 0.000 1 373 116 82 GLN CA C 58.729 0.044 1 374 116 82 GLN CB C 28.892 0.046 1 375 116 82 GLN N N 116.340 0.025 1 376 117 83 VAL H H 7.774 0.002 1 377 117 83 VAL C C 177.313 0.000 1 378 117 83 VAL CA C 67.996 0.022 1 379 117 83 VAL CB C 31.397 0.084 1 380 117 83 VAL N N 118.485 0.012 1 381 118 84 VAL H H 8.331 0.006 1 382 118 84 VAL C C 178.850 0.000 1 383 118 84 VAL CA C 67.047 0.018 1 384 118 84 VAL CB C 30.225 0.000 1 385 118 84 VAL N N 118.672 0.010 1 386 119 85 ASP H H 8.623 0.002 1 387 119 85 ASP C C 179.797 0.000 1 388 119 85 ASP CA C 57.507 0.018 1 389 119 85 ASP CB C 39.520 0.008 1 390 119 85 ASP N N 121.009 0.017 1 391 120 86 LEU H H 7.716 0.014 1 392 120 86 LEU C C 179.783 0.000 1 393 120 86 LEU CA C 58.153 0.009 1 394 120 86 LEU CB C 42.515 0.013 1 395 120 86 LEU N N 121.461 0.015 1 396 121 87 ILE H H 8.030 0.003 1 397 121 87 ILE C C 178.669 0.000 1 398 121 87 ILE CA C 65.396 0.041 1 399 121 87 ILE CB C 38.316 0.014 1 400 121 87 ILE N N 120.419 0.091 1 401 122 88 ARG H H 8.320 0.003 1 402 122 88 ARG C C 177.244 0.000 1 403 122 88 ARG CA C 58.479 0.017 1 404 122 88 ARG CB C 30.256 0.026 1 405 122 88 ARG N N 118.619 0.067 1 406 123 89 ALA H H 7.414 0.001 1 407 123 89 ALA C C 178.618 0.000 1 408 123 89 ALA CA C 53.225 0.007 1 409 123 89 ALA CB C 18.949 0.005 1 410 123 89 ALA N N 119.819 0.011 1 411 124 90 GLY H H 7.684 0.001 1 412 124 90 GLY C C 174.563 0.000 1 413 124 90 GLY CA C 45.984 0.002 1 414 124 90 GLY N N 106.044 0.008 1 415 125 91 GLU H H 8.768 0.001 1 416 125 91 GLU C C 176.951 0.000 1 417 125 91 GLU CA C 57.271 0.021 1 418 125 91 GLU CB C 30.479 0.032 1 419 125 91 GLU N N 123.779 0.018 1 420 126 92 LYS H H 8.566 0.003 1 421 126 92 LYS C C 175.732 0.000 1 422 126 92 LYS CA C 58.427 0.069 1 423 126 92 LYS CB C 33.921 0.059 1 424 126 92 LYS N N 118.312 0.000 1 425 127 93 GLU H H 9.101 0.000 1 426 127 93 GLU C C 173.706 0.000 1 427 127 93 GLU CA C 55.068 0.028 1 428 127 93 GLU CB C 32.279 0.010 1 429 127 93 GLU N N 126.236 0.000 1 430 128 94 LEU H H 9.105 0.002 1 431 128 94 LEU C C 174.306 0.000 1 432 128 94 LEU CA C 53.514 0.012 1 433 128 94 LEU CB C 45.368 0.068 1 434 128 94 LEU N N 126.248 0.008 1 435 129 95 ILE H H 8.611 0.003 1 436 129 95 ILE C C 176.134 0.000 1 437 129 95 ILE CA C 59.751 0.003 1 438 129 95 ILE CB C 38.261 0.014 1 439 129 95 ILE N N 126.219 0.016 1 440 130 96 LEU H H 9.117 0.002 1 441 130 96 LEU C C 175.847 0.000 1 442 130 96 LEU CA C 52.822 0.035 1 443 130 96 LEU CB C 46.520 0.062 1 444 130 96 LEU N N 128.702 0.022 1 445 131 97 THR H H 8.300 0.008 1 446 131 97 THR C C 175.051 0.000 1 447 131 97 THR CA C 62.072 0.018 1 448 131 97 THR CB C 67.992 0.007 1 449 131 97 THR N N 119.869 0.107 1 450 132 98 VAL H H 9.299 0.001 1 451 132 98 VAL C C 174.215 0.000 1 452 132 98 VAL CA C 58.001 0.001 1 453 132 98 VAL CB C 36.498 0.010 1 454 132 98 VAL N N 120.016 0.009 1 455 133 99 LEU H H 8.814 0.002 1 456 133 99 LEU C C 176.375 0.000 1 457 133 99 LEU CA C 53.486 0.016 1 458 133 99 LEU CB C 45.820 0.059 1 459 133 99 LEU N N 120.923 0.019 1 460 134 100 SER H H 8.618 0.003 1 461 134 100 SER C C 173.510 0.000 1 462 134 100 SER CA C 58.286 0.019 1 463 134 100 SER CB C 64.265 0.041 1 464 134 100 SER N N 122.767 0.013 1 465 135 101 VAL H H 8.102 0.002 1 466 135 101 VAL CA C 63.980 0.000 1 467 135 101 VAL CB C 32.787 0.000 1 468 135 101 VAL N N 126.088 0.012 1 stop_ save_