data_27651 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational Changes in the Cytoplasmic Region of KIR3DL1 upon Interaction with SHP-2 ; _BMRB_accession_number 27651 _BMRB_flat_file_name bmr27651.str _Entry_type original _Submission_date 2018-10-15 _Accession_date 2018-10-15 _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 Cheng Hong . . 2 Schwell Vered . . 3 Curtis Brett R. . 4 Fazlieva Ruzaliya . . 5 Roder Heinrich . . 6 Campbell Kerry S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 392 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-24 update BMRB 'update entry citation' 2019-02-22 original author 'original release' stop_ _Original_release_date 2018-10-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Changes in the Cytoplasmic Region of KIR3DL1 upon Interaction with SHP-2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30773397 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheng Hong . . 2 Schwell Vered . . 3 Curtis Brett R. . 4 Fazlieva Ruzaliya . . 5 Roder Heinrich . . 6 Campbell Kerry S. . stop_ _Journal_abbreviation Structure _Journal_volume 27 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 639 _Page_last 650 _Year 2019 _Details . loop_ _Keyword '13C-detected NMR' 'intrinsically disordered protein' 'killer cell Ig-like receptor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KIR3DL1-cyto _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KIR3DL1-cyto $KIR3DL1-cyto 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_KIR3DL1-cyto _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIR3DL1-cyto _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSGMKETAAAKFERQDMDSP DLGTDDDDKAMEFHLWCSNK KNAAVMDQEPAGNRTANSED SDEQDPEEVTYAQLDHCVFT QRKITRPSQRPKTPPTDTIL YTELPNAKPRSKVVSCP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 MET 5 LYS 6 GLU 7 THR 8 ALA 9 ALA 10 ALA 11 LYS 12 PHE 13 GLU 14 ARG 15 GLN 16 ASP 17 MET 18 ASP 19 SER 20 PRO 21 ASP 22 LEU 23 GLY 24 THR 25 ASP 26 ASP 27 ASP 28 ASP 29 LYS 30 ALA 31 MET 32 GLU 33 PHE 34 HIS 35 LEU 36 TRP 37 CYS 38 SER 39 ASN 40 LYS 41 LYS 42 ASN 43 ALA 44 ALA 45 VAL 46 MET 47 ASP 48 GLN 49 GLU 50 PRO 51 ALA 52 GLY 53 ASN 54 ARG 55 THR 56 ALA 57 ASN 58 SER 59 GLU 60 ASP 61 SER 62 ASP 63 GLU 64 GLN 65 ASP 66 PRO 67 GLU 68 GLU 69 VAL 70 THR 71 TYR 72 ALA 73 GLN 74 LEU 75 ASP 76 HIS 77 CYS 78 VAL 79 PHE 80 THR 81 GLN 82 ARG 83 LYS 84 ILE 85 THR 86 ARG 87 PRO 88 SER 89 GLN 90 ARG 91 PRO 92 LYS 93 THR 94 PRO 95 PRO 96 THR 97 ASP 98 THR 99 ILE 100 LEU 101 TYR 102 THR 103 GLU 104 LEU 105 PRO 106 ASN 107 ALA 108 LYS 109 PRO 110 ARG 111 SER 112 LYS 113 VAL 114 VAL 115 SER 116 CYS 117 PRO 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 $KIR3DL1-cyto 'E. coli' 562 Bacteria . Escherichia coli 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 $KIR3DL1-cyto 'recombinant technology' . Escherichia coli . pET32b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Cytoplasmic Region of KIR3DL1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIR3DL1-cyto 1 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' EDTA 3 mM 'natural abundance' DTT 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.134 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_CON_1 _Saveframe_category NMR_applied_experiment _Experiment_name CON _Sample_label $sample_1 save_ save_CANCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_CANCOi_3 _Saveframe_category NMR_applied_experiment _Experiment_name CANCOi _Sample_label $sample_1 save_ save_CBCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACO _Sample_label $sample_1 save_ save_CBCANCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANCO _Sample_label $sample_1 save_ save_CCCON_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCCON _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 pH 7.4 . pH pressure 1 . atm temperature 310 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 CON CANCO CANCOi CBCACO CBCANCO CCCON 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 KIR3DL1-cyto _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY C C 172.118 0.03 . 2 1 1 GLY CA C 43.959 0.07 . 3 2 2 SER C C 174.991 0.00 . 4 2 2 SER CA C 58.327 0.09 . 5 2 2 SER CB C 63.775 0.23 . 6 2 2 SER N N 115.635 0.03 . 7 3 3 GLY C C 174.084 0.01 . 8 3 3 GLY CA C 45.221 0.05 . 9 3 3 GLY N N 110.870 0.02 . 10 4 4 MET C C 176.210 0.00 . 11 4 4 MET CA C 55.495 0.10 . 12 4 4 MET CB C 32.867 0.10 . 13 4 4 MET CG C 31.874 0.00 . 14 4 4 MET N N 119.824 0.03 . 15 5 5 LYS C C 176.531 0.01 . 16 5 5 LYS CA C 56.344 0.13 . 17 5 5 LYS CB C 32.850 0.06 . 18 5 5 LYS CG C 24.483 0.00 . 19 5 5 LYS CD C 28.716 0.00 . 20 5 5 LYS N N 122.339 0.04 . 21 6 6 GLU C C 176.703 0.01 . 22 6 6 GLU CA C 56.655 0.11 . 23 6 6 GLU CB C 30.075 0.05 . 24 6 6 GLU CG C 36.164 0.00 . 25 6 6 GLU N N 122.035 0.05 . 26 7 7 THR C C 174.438 0.01 . 27 7 7 THR CA C 61.778 0.10 . 28 7 7 THR CB C 69.642 0.16 . 29 7 7 THR CG2 C 21.431 0.00 . 30 7 7 THR N N 114.912 0.04 . 31 8 8 ALA C C 177.198 0.01 . 32 8 8 ALA CA C 52.558 0.10 . 33 8 8 ALA CB C 19.077 0.13 . 34 8 8 ALA N N 126.035 0.03 . 35 9 9 ALA C C 177.623 0.05 . 36 9 9 ALA CA C 52.627 0.19 . 37 9 9 ALA CB C 18.954 0.04 . 38 9 9 ALA N N 122.408 0.04 . 39 10 10 ALA C C 177.711 0.01 . 40 10 10 ALA CA C 52.540 0.04 . 41 10 10 ALA CB C 19.033 0.03 . 42 10 10 ALA N N 122.553 0.07 . 43 11 11 LYS C C 176.292 0.01 . 44 11 11 LYS CA C 56.416 0.20 . 45 11 11 LYS CB C 32.789 0.09 . 46 11 11 LYS CG C 24.543 0.00 . 47 11 11 LYS CD C 28.893 0.00 . 48 11 11 LYS N N 119.453 0.05 . 49 12 12 PHE C C 175.658 0.01 . 50 12 12 PHE CA C 57.495 0.23 . 51 12 12 PHE CB C 39.227 0.21 . 52 12 12 PHE N N 120.226 0.04 . 53 13 13 GLU CA C 56.456 0.08 . 54 13 13 GLU CB C 30.132 0.00 . 55 13 13 GLU N N 122.103 0.04 . 56 14 14 ARG C C 175.829 0.01 . 57 14 14 ARG CA C 56.100 0.11 . 58 14 14 ARG CB C 30.702 0.19 . 59 15 15 GLN CA C 56.089 0.05 . 60 15 15 GLN N N 122.306 0.09 . 61 16 16 ASP C C 176.126 0.00 . 62 17 17 MET C C 175.513 0.01 . 63 17 17 MET CA C 55.388 0.11 . 64 17 17 MET CB C 32.737 0.27 . 65 17 17 MET CG C 31.767 0.00 . 66 18 18 ASP C C 175.758 0.01 . 67 18 18 ASP CA C 54.355 0.05 . 68 18 18 ASP CB C 41.141 0.08 . 69 18 18 ASP N N 121.058 0.04 . 70 19 19 SER C C 172.846 0.01 . 71 19 19 SER CA C 55.984 0.09 . 72 19 19 SER CB C 63.524 0.13 . 73 19 19 SER N N 116.044 0.04 . 74 20 20 PRO C C 176.400 0.00 . 75 20 20 PRO CA C 63.238 0.11 . 76 20 20 PRO CB C 31.848 0.06 . 77 20 20 PRO CG C 26.841 0.11 . 78 20 20 PRO CD C 50.425 0.08 . 79 20 20 PRO N N 137.276 0.22 . 80 21 21 ASP C C 176.096 0.01 . 81 21 21 ASP CA C 54.143 0.04 . 82 21 21 ASP CB C 40.950 0.05 . 83 21 21 ASP N N 119.603 0.04 . 84 22 22 LEU C C 177.809 0.01 . 85 22 22 LEU CA C 55.006 0.16 . 86 22 22 LEU CB C 42.169 0.23 . 87 22 22 LEU CG C 26.626 0.00 . 88 22 22 LEU CD1 C 24.991 0.00 . 89 22 22 LEU CD2 C 24.991 0.00 . 90 22 22 LEU N N 122.590 0.05 . 91 23 23 GLY C C 174.324 0.01 . 92 23 23 GLY CA C 45.283 0.06 . 93 23 23 GLY N N 109.216 0.07 . 94 24 24 THR C C 173.997 0.01 . 95 24 24 THR CA C 61.520 0.19 . 96 24 24 THR CB C 69.738 0.18 . 97 24 24 THR N N 112.635 0.03 . 98 25 25 ASP C C 176.137 0.01 . 99 25 25 ASP CA C 53.937 0.28 . 100 25 25 ASP CB C 41.845 0.65 . 101 25 25 ASP N N 124.423 0.09 . 102 26 26 ASP C C 175.974 0.01 . 103 26 26 ASP CA C 54.461 0.07 . 104 26 26 ASP CB C 41.192 0.03 . 105 26 26 ASP N N 120.724 0.04 . 106 27 27 ASP C C 176.458 0.01 . 107 27 27 ASP CA C 54.944 0.05 . 108 27 27 ASP CB C 41.139 0.03 . 109 27 27 ASP N N 120.311 0.04 . 110 28 28 ASP C C 177.041 0.01 . 111 28 28 ASP CA C 55.019 0.15 . 112 28 28 ASP CB C 40.725 0.10 . 113 28 28 ASP N N 120.592 0.04 . 114 29 29 LYS C C 177.129 0.01 . 115 29 29 LYS CA C 56.696 0.13 . 116 29 29 LYS CB C 32.068 0.10 . 117 29 29 LYS CG C 24.409 0.00 . 118 29 29 LYS N N 120.665 0.05 . 119 30 30 ALA C C 178.395 0.01 . 120 30 30 ALA CA C 53.184 0.06 . 121 30 30 ALA CB C 18.684 0.04 . 122 30 30 ALA N N 123.081 0.06 . 123 31 31 MET C C 176.757 0.01 . 124 31 31 MET CA C 56.150 0.09 . 125 31 31 MET CB C 32.233 0.13 . 126 31 31 MET N N 118.134 0.06 . 127 32 32 GLU C C 176.829 0.01 . 128 32 32 GLU CA C 57.367 0.09 . 129 32 32 GLU CB C 29.853 0.06 . 130 32 32 GLU CG C 36.162 0.00 . 131 32 32 GLU N N 120.576 0.06 . 132 33 33 PHE CA C 58.728 0.09 . 133 33 33 PHE CB C 39.154 0.00 . 134 33 33 PHE N N 119.884 0.07 . 135 35 35 LEU C C 177.593 0.01 . 136 35 35 LEU CA C 55.900 0.07 . 137 35 35 LEU CB C 41.805 0.05 . 138 35 35 LEU CG C 26.397 0.00 . 139 36 36 TRP C C 176.647 0.01 . 140 36 36 TRP CA C 57.883 0.07 . 141 36 36 TRP CB C 29.184 0.04 . 142 36 36 TRP N N 120.184 0.05 . 143 37 37 CYS C C 174.863 0.01 . 144 37 37 CYS CA C 59.060 0.22 . 145 37 37 CYS CB C 27.702 0.05 . 146 37 37 CYS N N 118.852 0.05 . 147 38 38 SER C C 174.454 0.01 . 148 38 38 SER CA C 58.957 0.10 . 149 38 38 SER CB C 63.393 0.24 . 150 38 38 SER N N 116.921 0.06 . 151 39 39 ASN C C 175.274 0.01 . 152 39 39 ASN CA C 53.393 0.07 . 153 39 39 ASN CB C 38.512 0.18 . 154 39 39 ASN N N 120.232 0.06 . 155 40 40 LYS C C 176.604 0.01 . 156 40 40 LYS CA C 56.484 0.11 . 157 40 40 LYS CB C 32.602 0.06 . 158 40 40 LYS CG C 24.542 0.00 . 159 40 40 LYS N N 120.964 0.06 . 160 41 41 LYS C C 176.355 0.01 . 161 41 41 LYS CA C 56.486 0.14 . 162 41 41 LYS CB C 32.661 0.00 . 163 41 41 LYS CG C 24.576 0.00 . 164 41 41 LYS N N 121.294 0.08 . 165 42 42 ASN C C 174.847 0.01 . 166 42 42 ASN CA C 53.233 0.18 . 167 42 42 ASN CB C 38.682 0.03 . 168 42 42 ASN N N 119.167 0.06 . 169 43 43 ALA C C 177.601 0.05 . 170 43 43 ALA CA C 52.773 0.10 . 171 43 43 ALA CB C 19.000 0.13 . 172 43 43 ALA N N 124.126 0.03 . 173 44 44 ALA C C 177.637 0.01 . 174 44 44 ALA CA C 52.527 0.13 . 175 44 44 ALA CB C 18.994 0.06 . 176 44 44 ALA N N 122.535 0.06 . 177 45 45 VAL C C 176.143 0.01 . 178 45 45 VAL CA C 62.166 0.10 . 179 45 45 VAL CB C 32.552 0.03 . 180 45 45 VAL CG1 C 20.975 0.00 . 181 45 45 VAL CG2 C 20.570 0.00 . 182 45 45 VAL N N 118.376 0.04 . 183 46 46 MET C C 175.780 0.01 . 184 46 46 MET CA C 55.306 0.07 . 185 46 46 MET CB C 32.813 0.14 . 186 46 46 MET CG C 31.810 0.00 . 187 46 46 MET N N 123.261 0.05 . 188 47 47 ASP CA C 54.500 0.10 . 189 47 47 ASP CB C 41.294 0.00 . 190 47 47 ASP N N 121.215 0.04 . 191 48 48 GLN C C 175.598 0.00 . 192 48 48 GLN CA C 55.420 0.13 . 193 48 48 GLN CB C 29.736 0.04 . 194 48 48 GLN CG C 33.638 0.00 . 195 49 49 GLU C C 174.596 0.01 . 196 49 49 GLU CA C 54.413 0.19 . 197 49 49 GLU CB C 29.556 0.04 . 198 49 49 GLU CG C 35.839 0.00 . 199 49 49 GLU N N 123.235 0.04 . 200 50 50 PRO C C 176.785 0.01 . 201 50 50 PRO CA C 63.197 0.12 . 202 50 50 PRO CB C 31.974 0.20 . 203 50 50 PRO CG C 26.949 0.18 . 204 50 50 PRO CD C 50.456 0.00 . 205 50 50 PRO N N 137.449 0.24 . 206 51 51 ALA C C 178.334 0.01 . 207 51 51 ALA CA C 52.573 0.17 . 208 51 51 ALA CB C 19.018 0.08 . 209 51 51 ALA N N 124.077 0.05 . 210 52 52 GLY C C 173.899 0.01 . 211 52 52 GLY CA C 45.249 0.02 . 212 52 52 GLY N N 107.409 0.03 . 213 53 53 ASN C C 175.184 0.01 . 214 53 53 ASN CA C 53.098 0.11 . 215 53 53 ASN CB C 38.721 0.10 . 216 53 53 ASN N N 118.427 0.03 . 217 54 54 ARG C C 176.368 0.01 . 218 54 54 ARG CA C 56.019 0.13 . 219 54 54 ARG CB C 30.718 0.10 . 220 54 54 ARG CG C 26.893 0.00 . 221 54 54 ARG CD C 43.183 0.00 . 222 54 54 ARG N N 121.157 0.04 . 223 55 55 THR C C 174.249 0.01 . 224 55 55 THR CA C 61.617 0.10 . 225 55 55 THR CB C 69.744 0.11 . 226 55 55 THR CG2 C 21.444 0.00 . 227 55 55 THR N N 115.200 0.05 . 228 56 56 ALA C C 177.223 0.01 . 229 56 56 ALA CA C 52.355 0.10 . 230 56 56 ALA CB C 19.157 0.06 . 231 56 56 ALA N N 126.004 0.03 . 232 57 57 ASN C C 175.241 0.01 . 233 57 57 ASN CA C 53.084 0.13 . 234 57 57 ASN CB C 38.829 0.15 . 235 57 57 ASN N N 117.926 0.04 . 236 58 58 SER C C 174.547 0.01 . 237 58 58 SER CA C 58.399 0.11 . 238 58 58 SER CB C 63.584 0.14 . 239 58 58 SER N N 116.181 0.03 . 240 59 59 GLU C C 174.812 0.01 . 241 59 59 GLU CA C 55.528 0.06 . 242 59 59 GLU CB C 29.619 0.15 . 243 59 59 GLU CG C 33.710 0.00 . 244 59 59 GLU N N 121.699 0.05 . 245 60 60 ASP C C 176.123 0.01 . 246 60 60 ASP CA C 54.231 0.26 . 247 60 60 ASP CB C 41.133 0.11 . 248 60 60 ASP N N 121.551 0.03 . 249 61 61 SER C C 174.266 0.01 . 250 61 61 SER CA C 58.139 0.12 . 251 61 61 SER CB C 63.985 0.05 . 252 61 61 SER N N 115.541 0.03 . 253 62 62 ASP C C 175.867 0.01 . 254 62 62 ASP CA C 54.445 0.09 . 255 62 62 ASP CB C 41.080 0.06 . 256 62 62 ASP N N 122.618 0.03 . 257 63 63 GLU CA C 55.236 0.15 . 258 63 63 GLU CB C 29.733 0.00 . 259 63 63 GLU N N 119.441 0.04 . 260 64 64 GLN C C 175.868 0.01 . 261 64 64 GLN CA C 56.031 0.07 . 262 64 64 GLN CB C 30.323 0.12 . 263 64 64 GLN CG C 36.041 0.00 . 264 65 65 ASP C C 175.424 0.01 . 265 65 65 ASP CA C 53.014 0.12 . 266 65 65 ASP CB C 41.446 0.09 . 267 65 65 ASP N N 124.419 0.05 . 268 66 66 PRO C C 177.231 0.01 . 269 66 66 PRO CA C 63.339 0.19 . 270 66 66 PRO CB C 31.999 0.23 . 271 66 66 PRO CG C 27.009 0.00 . 272 66 66 PRO CD C 49.015 1.53 . 273 66 66 PRO N N 135.461 0.27 . 274 67 67 GLU C C 176.721 0.01 . 275 67 67 GLU CA C 56.811 0.15 . 276 67 67 GLU CB C 29.977 0.15 . 277 67 67 GLU CG C 36.480 0.11 . 278 67 67 GLU N N 119.630 0.05 . 279 68 68 GLU C C 176.554 0.01 . 280 68 68 GLU CA C 56.719 0.16 . 281 68 68 GLU CB C 30.145 0.16 . 282 68 68 GLU CG C 36.154 0.00 . 283 68 68 GLU N N 120.929 0.06 . 284 69 69 VAL C C 176.202 0.01 . 285 69 69 VAL CA C 62.395 0.13 . 286 69 69 VAL CB C 32.565 0.14 . 287 69 69 VAL CG1 C 20.580 0.00 . 288 69 69 VAL CG2 C 20.580 0.00 . 289 69 69 VAL N N 120.558 0.09 . 290 70 70 THR C C 174.383 0.01 . 291 70 70 THR CA C 61.995 0.09 . 292 70 70 THR CB C 69.462 0.12 . 293 70 70 THR N N 116.793 0.05 . 294 71 71 TYR CA C 57.734 0.00 . 295 71 71 TYR CB C 38.522 0.00 . 296 71 71 TYR N N 121.724 0.09 . 297 72 72 ALA C C 177.324 0.01 . 298 72 72 ALA CA C 52.634 0.07 . 299 72 72 ALA CB C 19.121 0.06 . 300 73 73 GLN C C 175.894 0.01 . 301 73 73 GLN CA C 55.682 0.15 . 302 73 73 GLN CB C 29.114 0.19 . 303 73 73 GLN CG C 33.719 0.00 . 304 73 73 GLN N N 118.331 0.03 . 305 74 74 LEU C C 176.950 0.01 . 306 74 74 LEU CA C 55.377 0.14 . 307 74 74 LEU CB C 42.404 0.09 . 308 74 74 LEU CG C 26.520 0.00 . 309 74 74 LEU N N 122.499 0.03 . 310 75 75 ASP C C 176.065 0.01 . 311 75 75 ASP CA C 54.388 0.10 . 312 75 75 ASP CB C 40.870 0.31 . 313 75 75 ASP N N 119.884 0.05 . 314 76 76 HIS C C 175.270 0.01 . 315 76 76 HIS CA C 56.624 0.14 . 316 76 76 HIS CB C 30.382 0.13 . 317 76 76 HIS N N 118.764 0.05 . 318 77 77 CYS C C 174.746 0.01 . 319 77 77 CYS CA C 59.039 0.04 . 320 77 77 CYS CB C 27.876 0.05 . 321 77 77 CYS N N 119.668 0.07 . 322 78 78 VAL C C 175.974 0.01 . 323 78 78 VAL CA C 62.780 0.07 . 324 78 78 VAL CB C 31.351 1.46 . 325 78 78 VAL CG1 C 20.700 0.00 . 326 78 78 VAL CG2 C 20.700 0.00 . 327 78 78 VAL N N 121.350 0.07 . 328 79 79 PHE CA C 57.912 0.14 . 329 79 79 PHE CB C 39.104 0.00 . 330 79 79 PHE N N 122.441 0.04 . 331 80 80 THR C C 174.317 0.00 . 332 80 80 THR CA C 62.055 0.08 . 333 80 80 THR CB C 69.675 0.02 . 334 80 80 THR CG2 C 21.409 0.00 . 335 81 81 GLN C C 175.718 0.01 . 336 81 81 GLN CA C 55.922 0.14 . 337 81 81 GLN CB C 29.151 0.08 . 338 81 81 GLN CG C 33.649 0.00 . 339 81 81 GLN N N 121.750 0.06 . 340 82 82 ARG CA C 56.295 0.00 . 341 82 82 ARG CB C 30.473 0.00 . 342 82 82 ARG N N 121.511 0.06 . 343 83 83 LYS C C 176.148 0.01 . 344 83 83 LYS CA C 56.112 0.11 . 345 83 83 LYS CB C 32.861 0.11 . 346 83 83 LYS CG C 24.409 0.00 . 347 84 84 ILE C C 176.122 0.01 . 348 84 84 ILE CA C 60.794 0.27 . 349 84 84 ILE CB C 38.772 0.28 . 350 84 84 ILE CG1 C 27.212 0.00 . 351 84 84 ILE CD1 C 17.327 0.00 . 352 84 84 ILE N N 122.156 0.06 . 353 85 85 THR C C 173.852 0.01 . 354 85 85 THR CA C 61.761 0.25 . 355 85 85 THR CB C 69.705 0.09 . 356 85 85 THR CG2 C 21.285 0.00 . 357 85 85 THR N N 118.967 0.13 . 358 86 86 ARG CA C 55.925 0.08 . 359 86 86 ARG CB C 30.099 0.00 . 360 86 86 ARG N N 122.740 0.04 . 361 87 87 PRO C C 176.932 0.01 . 362 87 87 PRO CA C 63.304 0.06 . 363 87 87 PRO CB C 31.706 0.21 . 364 87 87 PRO CG C 27.024 0.00 . 365 88 88 SER CA C 57.954 0.00 . 366 88 88 SER CB C 63.357 0.05 . 367 88 88 SER N N 115.332 0.07 . 368 89 89 GLN C C 175.678 0.01 . 369 89 89 GLN CA C 56.160 0.07 . 370 89 89 GLN CB C 29.221 0.09 . 371 89 89 GLN CG C 33.519 0.00 . 372 90 90 ARG CA C 56.133 0.07 . 373 90 90 ARG CB C 30.464 0.00 . 374 90 90 ARG N N 119.901 0.05 . 375 91 91 PRO C C 176.901 0.01 . 376 91 91 PRO CA C 63.066 0.11 . 377 91 91 PRO CB C 32.028 0.23 . 378 91 91 PRO CG C 27.091 0.00 . 379 92 92 LYS C C 176.527 0.01 . 380 92 92 LYS CA C 56.204 0.17 . 381 92 92 LYS CB C 32.867 0.10 . 382 92 92 LYS CG C 24.748 0.00 . 383 92 92 LYS CD C 28.884 0.00 . 384 92 92 LYS N N 121.347 0.09 . 385 93 93 THR C C 172.246 0.01 . 386 93 93 THR CA C 59.432 0.08 . 387 93 93 THR CB C 69.499 0.16 . 388 93 93 THR CG2 C 21.376 0.00 . 389 93 93 THR N N 117.148 0.06 . 390 94 94 PRO C C 174.777 0.01 . 391 94 94 PRO CA C 61.436 0.08 . 392 94 94 PRO CB C 30.796 0.03 . 393 94 94 PRO CG C 27.259 0.04 . 394 94 94 PRO CD C 50.587 0.00 . 395 94 94 PRO N N 139.814 0.24 . 396 95 95 PRO C C 177.110 0.01 . 397 95 95 PRO CA C 63.026 0.06 . 398 95 95 PRO CB C 31.723 0.13 . 399 95 95 PRO CG C 27.184 0.00 . 400 95 95 PRO CD C 50.260 0.00 . 401 95 95 PRO N N 135.266 0.27 . 402 96 96 THR C C 174.399 0.01 . 403 96 96 THR CA C 61.503 0.24 . 404 96 96 THR CB C 69.730 0.29 . 405 96 96 THR CG2 C 21.289 0.00 . 406 96 96 THR N N 113.055 0.07 . 407 97 97 ASP C C 176.205 0.01 . 408 97 97 ASP CA C 54.349 0.07 . 409 97 97 ASP CB C 41.077 0.03 . 410 97 97 ASP N N 122.184 0.07 . 411 98 98 THR C C 174.283 0.01 . 412 98 98 THR CA C 62.134 0.10 . 413 98 98 THR CB C 69.585 0.21 . 414 98 98 THR CG2 C 21.338 0.00 . 415 98 98 THR N N 114.249 0.04 . 416 99 99 ILE C C 175.598 0.01 . 417 99 99 ILE CA C 61.104 0.10 . 418 99 99 ILE CB C 38.296 0.33 . 419 99 99 ILE CG1 C 27.275 0.00 . 420 99 99 ILE CD1 C 17.270 0.00 . 421 99 99 ILE N N 123.318 0.09 . 422 100 100 LEU CA C 54.771 0.09 . 423 100 100 LEU CB C 42.318 0.00 . 424 100 100 LEU N N 125.531 0.04 . 425 101 101 TYR C C 176.078 0.01 . 426 101 101 TYR CA C 58.130 0.11 . 427 101 101 TYR CB C 39.278 0.06 . 428 102 102 THR CA C 61.767 0.16 . 429 102 102 THR N N 114.741 0.13 . 430 103 103 GLU C C 175.341 0.00 . 431 103 103 GLU CA C 55.297 0.12 . 432 103 103 GLU CB C 29.841 0.04 . 433 103 103 GLU CG C 33.589 0.00 . 434 104 104 LEU C C 174.762 0.01 . 435 104 104 LEU CA C 52.328 0.22 . 436 104 104 LEU CB C 40.914 0.15 . 437 104 104 LEU N N 123.696 0.04 . 438 105 105 PRO C C 176.786 0.01 . 439 105 105 PRO CA C 63.370 0.14 . 440 105 105 PRO CB C 31.863 0.22 . 441 105 105 PRO CG C 26.935 0.00 . 442 105 105 PRO CD C 50.412 0.19 . 443 105 105 PRO N N 136.710 0.25 . 444 106 106 ASN C C 174.673 0.01 . 445 106 106 ASN CA C 53.109 0.10 . 446 106 106 ASN CB C 38.465 0.03 . 447 106 106 ASN N N 117.358 0.13 . 448 107 107 ALA C C 177.192 0.02 . 449 107 107 ALA CA C 52.343 0.14 . 450 107 107 ALA CB C 19.517 0.11 . 451 107 107 ALA N N 123.536 0.07 . 452 108 108 LYS CA C 53.953 0.11 . 453 108 108 LYS CB C 32.114 0.00 . 454 108 108 LYS N N 121.322 0.03 . 455 109 109 PRO C C 176.693 0.01 . 456 109 109 PRO CA C 62.892 0.05 . 457 109 109 PRO CB C 32.112 0.00 . 458 109 109 PRO CG C 27.080 0.00 . 459 110 110 ARG C C 176.372 0.01 . 460 110 110 ARG CA C 56.123 0.15 . 461 110 110 ARG CB C 31.127 0.59 . 462 110 110 ARG CG C 26.992 0.00 . 463 110 110 ARG CD C 43.145 0.00 . 464 110 110 ARG N N 121.661 0.05 . 465 111 111 SER C C 174.461 0.17 . 466 111 111 SER CA C 58.318 0.23 . 467 111 111 SER CB C 63.776 0.22 . 468 111 111 SER N N 116.523 0.06 . 469 112 112 LYS CA C 55.977 0.00 . 470 112 112 LYS CB C 32.896 0.00 . 471 112 112 LYS N N 122.413 0.43 . 472 113 113 VAL C C 175.996 0.01 . 473 113 113 VAL CA C 62.218 0.02 . 474 113 113 VAL CB C 32.643 0.06 . 475 113 113 VAL CG1 C 20.732 0.00 . 476 113 113 VAL CG2 C 20.732 0.00 . 477 114 114 VAL C C 175.804 0.01 . 478 114 114 VAL CA C 61.966 0.07 . 479 114 114 VAL CB C 32.765 0.15 . 480 114 114 VAL CG1 C 21.084 0.00 . 481 114 114 VAL CG2 C 20.385 0.00 . 482 114 114 VAL N N 124.002 0.05 . 483 115 115 SER C C 173.813 0.02 . 484 115 115 SER CA C 58.020 0.07 . 485 115 115 SER CB C 63.646 0.10 . 486 115 115 SER N N 119.459 0.07 . 487 116 116 CYS C C 171.580 0.01 . 488 116 116 CYS CA C 56.181 0.09 . 489 116 116 CYS CB C 27.731 0.04 . 490 116 116 CYS N N 122.590 0.10 . 491 117 117 PRO N N 142.540 0.28 . stop_ save_