data_18522 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for the PICK1 PDZ domain fused to the C10 DAT ligand ; _BMRB_accession_number 18522 _BMRB_flat_file_name bmr18522.str _Entry_type original _Submission_date 2012-06-14 _Accession_date 2012-06-14 _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" 504 "13C chemical shifts" 382 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-06 update BMRB 'update entry citation' 2013-06-17 original author 'original release' stop_ _Original_release_date 2012-06-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PICK1 PDZ domain fused to the C10 DAT ligand' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PICK1 PDZ domain fused to the C10 DAT ligand' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 24838.865 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 232 _Mol_residue_sequence ; GSPGIPVPGKVTLQKDAQNL IGISIGGGAQYCPCLYIVQV FDNTPAALDGTVAAGDEITG VNGRSIKGKTKVEVAKMIQE VKGEVTIHYNKLQADPKQLE VLFQGPQFTLRHWLKVGSPG IPVPGKVTLQKDAQNLIGIS IGGGAQYCPCLYIVQVFDNT PAALDGTVAAGDEITGVNGR SIKGKTKVEVAKMIQEVKGE VTIHYNKLQADPKQLEVLFQ GPQFTLRHWLKV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 GLY 2 14 SER 3 15 PRO 4 16 GLY 5 17 ILE 6 18 PRO 7 19 VAL 8 20 PRO 9 21 GLY 10 22 LYS 11 23 VAL 12 24 THR 13 25 LEU 14 26 GLN 15 27 LYS 16 28 ASP 17 29 ALA 18 30 GLN 19 31 ASN 20 32 LEU 21 33 ILE 22 34 GLY 23 35 ILE 24 36 SER 25 37 ILE 26 38 GLY 27 39 GLY 28 40 GLY 29 41 ALA 30 42 GLN 31 43 TYR 32 44 CYS 33 45 PRO 34 46 CYS 35 47 LEU 36 48 TYR 37 49 ILE 38 50 VAL 39 51 GLN 40 52 VAL 41 53 PHE 42 54 ASP 43 55 ASN 44 56 THR 45 57 PRO 46 58 ALA 47 59 ALA 48 60 LEU 49 61 ASP 50 62 GLY 51 63 THR 52 64 VAL 53 65 ALA 54 66 ALA 55 67 GLY 56 68 ASP 57 69 GLU 58 70 ILE 59 71 THR 60 72 GLY 61 73 VAL 62 74 ASN 63 75 GLY 64 76 ARG 65 77 SER 66 78 ILE 67 79 LYS 68 80 GLY 69 81 LYS 70 82 THR 71 83 LYS 72 84 VAL 73 85 GLU 74 86 VAL 75 87 ALA 76 88 LYS 77 89 MET 78 90 ILE 79 91 GLN 80 92 GLU 81 93 VAL 82 94 LYS 83 95 GLY 84 96 GLU 85 97 VAL 86 98 THR 87 99 ILE 88 100 HIS 89 101 TYR 90 102 ASN 91 103 LYS 92 104 LEU 93 105 GLN 94 106 ALA 95 107 ASP 96 108 PRO 97 109 LYS 98 110 GLN 99 111 LEU 100 112 GLU 101 113 VAL 102 114 LEU 103 115 PHE 104 116 GLN 105 117 GLY 106 118 PRO 107 119 GLN 108 120 PHE 109 121 THR 110 122 LEU 111 123 ARG 112 124 HIS 113 125 TRP 114 126 LEU 115 127 LYS 116 128 VAL 117 129 GLY 118 130 SER 119 131 PRO 120 132 GLY 121 133 ILE 122 134 PRO 123 135 VAL 124 136 PRO 125 137 GLY 126 138 LYS 127 139 VAL 128 140 THR 129 141 LEU 130 142 GLN 131 143 LYS 132 144 ASP 133 145 ALA 134 146 GLN 135 147 ASN 136 148 LEU 137 149 ILE 138 150 GLY 139 151 ILE 140 152 SER 141 153 ILE 142 154 GLY 143 155 GLY 144 156 GLY 145 157 ALA 146 158 GLN 147 159 TYR 148 160 CYS 149 161 PRO 150 162 CYS 151 163 LEU 152 164 TYR 153 165 ILE 154 166 VAL 155 167 GLN 156 168 VAL 157 169 PHE 158 170 ASP 159 171 ASN 160 172 THR 161 173 PRO 162 174 ALA 163 175 ALA 164 176 LEU 165 177 ASP 166 178 GLY 167 179 THR 168 180 VAL 169 181 ALA 170 182 ALA 171 183 GLY 172 184 ASP 173 185 GLU 174 186 ILE 175 187 THR 176 188 GLY 177 189 VAL 178 190 ASN 179 191 GLY 180 192 ARG 181 193 SER 182 194 ILE 183 195 LYS 184 196 GLY 185 197 LYS 186 198 THR 187 199 LYS 188 200 VAL 189 201 GLU 190 202 VAL 191 203 ALA 192 204 LYS 193 205 MET 194 206 ILE 195 207 GLN 196 208 GLU 197 209 VAL 198 210 LYS 199 211 GLY 200 212 GLU 201 213 VAL 202 214 THR 203 215 ILE 204 216 HIS 205 217 TYR 206 218 ASN 207 219 LYS 208 220 LEU 209 221 GLN 210 222 ALA 211 223 ASP 212 224 PRO 213 225 LYS 214 226 GLN 215 227 LEU 216 228 GLU 217 229 VAL 218 230 LEU 219 231 PHE 220 232 GLN 221 233 GLY 222 234 PRO 223 235 GLN 224 236 PHE 225 237 THR 226 238 LEU 227 239 ARG 228 240 HIS 229 241 TRP 230 242 LEU 231 243 LYS 232 244 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 $entity 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 $entity 'recombinant technology' . Escherichia coli BL21 pGEX4t2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_backbone _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 50 mM 'natural abundance' 'sodium chloride' 125 mM 'natural abundance' DTT 2 mM 'natural abundance' $entity 600 uM '[U-100% 13C; U-100% 15N]' DSS 0.25 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_13C-HSQC-NOESY _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 50 mM '[U-99% 2H]' 'sodium chloride' 125 mM 'natural abundance' DTT 2 mM 'natural abundance' $entity 600 uM '[U-100% 13C; U-100% 15N]' DSS 0.25 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D 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_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CING _Saveframe_category software _Name CING _Version . loop_ _Vendor _Address _Electronic_address 'Geerten W. Vuister , Alan Wilter Sousa da Silva , and Jurgen F. Doreleijers' . . stop_ loop_ _Task validation stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task representation stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' refinement stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'restraint deposition' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 $backbone save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C-HSQC-NOESY save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $backbone save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $backbone save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $backbone save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $backbone save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $backbone save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $backbone save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $backbone save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C-HSQC-NOESY 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' 0.175 . M pH 7.4 . pH pressure 1 . atm temperature 273 . 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_chemical_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $backbone $13C-HSQC-NOESY stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'PICK1 PDZ domain fused to the C10 DAT ligand' _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 15 3 PRO C C 177.225 0.000 1 2 15 3 PRO CA C 63.508 0.000 1 3 15 3 PRO CB C 32.090 0.000 1 4 16 4 GLY H H 8.489 0.003 1 5 16 4 GLY HA2 H 3.947 0.017 2 6 16 4 GLY HA3 H 3.909 0.015 . 7 16 4 GLY C C 173.398 0.000 1 8 16 4 GLY CA C 45.128 0.033 1 9 16 4 GLY N N 108.829 0.038 1 10 17 5 ILE H H 8.014 0.004 1 11 17 5 ILE HA H 4.554 0.005 1 12 17 5 ILE HB H 1.894 0.012 1 13 17 5 ILE HG12 H 1.509 0.026 2 14 17 5 ILE HG13 H 1.172 0.007 2 15 17 5 ILE HG2 H 0.955 0.020 . 16 17 5 ILE HD1 H 0.866 0.003 . 17 17 5 ILE C C 174.332 0.000 1 18 17 5 ILE CA C 58.245 0.053 1 19 17 5 ILE CB C 38.762 0.051 1 20 17 5 ILE CG1 C 26.758 0.182 1 21 17 5 ILE CG2 C 16.942 0.129 1 22 17 5 ILE CD1 C 12.552 0.036 1 23 17 5 ILE N N 121.763 0.024 1 24 18 6 PRO HB2 H 1.679 0.007 2 25 18 6 PRO HB3 H 2.137 0.006 2 26 18 6 PRO HG2 H 2.013 0.022 2 27 18 6 PRO HG3 H 2.002 0.035 2 28 18 6 PRO HD2 H 3.912 0.021 2 29 18 6 PRO HD3 H 3.737 0.033 2 30 18 6 PRO C C 176.437 0.000 1 31 18 6 PRO CA C 62.667 0.000 1 32 18 6 PRO CB C 32.469 0.145 1 33 18 6 PRO CD C 51.014 0.058 1 34 19 7 VAL H H 8.754 0.002 1 35 19 7 VAL HA H 4.550 0.023 1 36 19 7 VAL HB H 2.107 0.009 1 37 19 7 VAL HG2 H 1.003 0.008 . 38 19 7 VAL C C 174.453 0.000 1 39 19 7 VAL CA C 59.846 0.126 1 40 19 7 VAL CB C 33.510 0.045 1 41 19 7 VAL CG2 C 21.087 0.161 2 42 19 7 VAL N N 123.849 0.039 1 43 20 8 PRO HA H 5.338 0.003 1 44 20 8 PRO HB2 H 2.304 0.006 2 45 20 8 PRO HB3 H 1.890 0.004 2 46 20 8 PRO HG2 H 2.019 0.007 2 47 20 8 PRO HD2 H 3.820 0.010 2 48 20 8 PRO C C 177.585 0.000 1 49 20 8 PRO CA C 62.406 0.059 1 50 20 8 PRO CB C 32.891 0.076 1 51 20 8 PRO CD C 51.603 0.000 1 52 21 9 GLY H H 8.258 0.005 1 53 21 9 GLY HA2 H 4.048 0.008 2 54 21 9 GLY HA3 H 3.320 0.009 . 55 21 9 GLY C C 171.443 0.000 1 56 21 9 GLY CA C 44.581 0.067 1 57 21 9 GLY N N 108.426 0.063 1 58 22 10 LYS H H 8.175 0.005 1 59 22 10 LYS HA H 4.039 0.000 1 60 22 10 LYS HG2 H 1.242 0.008 2 61 22 10 LYS C C 174.463 0.016 1 62 22 10 LYS CA C 55.263 0.000 1 63 22 10 LYS CB C 35.227 0.012 1 64 22 10 LYS CG C 25.660 0.000 1 65 22 10 LYS N N 117.372 0.057 1 66 23 11 VAL H H 8.862 0.010 1 67 23 11 VAL HA H 4.708 0.003 1 68 23 11 VAL HB H 2.161 0.002 1 69 23 11 VAL HG1 H 0.944 0.010 . 70 23 11 VAL HG2 H 1.044 0.009 . 71 23 11 VAL C C 171.873 0.004 1 72 23 11 VAL CA C 59.866 0.022 1 73 23 11 VAL CB C 35.269 0.041 1 74 23 11 VAL CG1 C 19.260 0.070 2 75 23 11 VAL CG2 C 21.529 0.029 2 76 23 11 VAL N N 120.387 0.033 1 77 24 12 THR H H 8.859 0.006 1 78 24 12 THR HA H 5.121 0.047 1 79 24 12 THR HB H 3.803 0.003 1 80 24 12 THR HG2 H 1.000 0.019 . 81 24 12 THR C C 173.407 0.000 1 82 24 12 THR CA C 62.115 0.004 1 83 24 12 THR CB C 69.606 0.062 1 84 24 12 THR N N 125.797 0.090 1 85 25 13 LEU H H 9.258 0.009 1 86 25 13 LEU HA H 4.809 0.005 1 87 25 13 LEU HB2 H 1.250 0.012 2 88 25 13 LEU HB3 H 1.586 0.012 2 89 25 13 LEU HD1 H 0.773 0.011 . 90 25 13 LEU HD2 H 0.837 0.011 . 91 25 13 LEU C C 175.029 0.015 1 92 25 13 LEU CA C 52.623 0.024 1 93 25 13 LEU CB C 46.242 0.108 1 94 25 13 LEU N N 127.960 0.029 1 95 26 14 GLN H H 8.530 0.005 1 96 26 14 GLN HA H 4.482 0.018 1 97 26 14 GLN HB2 H 2.089 0.004 2 98 26 14 GLN HB3 H 1.946 0.003 2 99 26 14 GLN HG2 H 2.422 0.004 2 100 26 14 GLN HE21 H 7.725 0.000 2 101 26 14 GLN HE22 H 7.019 0.003 2 102 26 14 GLN C C 174.515 0.000 1 103 26 14 GLN CA C 54.576 0.056 1 104 26 14 GLN CB C 29.516 0.108 1 105 26 14 GLN CG C 33.976 0.044 1 106 26 14 GLN N N 120.858 0.032 1 107 26 14 GLN NE2 N 113.374 0.059 1 108 27 15 LYS H H 8.099 0.005 1 109 27 15 LYS HA H 4.180 0.004 1 110 27 15 LYS HB2 H 1.893 0.026 2 111 27 15 LYS HB3 H 1.607 0.004 2 112 27 15 LYS HG2 H 1.207 0.013 2 113 27 15 LYS HD2 H 1.571 0.011 2 114 27 15 LYS HD3 H 1.397 0.013 2 115 27 15 LYS HE2 H 2.742 0.000 2 116 27 15 LYS HE3 H 2.808 0.000 2 117 27 15 LYS C C 177.468 0.000 1 118 27 15 LYS CA C 55.956 0.051 1 119 27 15 LYS CB C 34.099 0.079 1 120 27 15 LYS CD C 29.115 0.156 1 121 27 15 LYS N N 119.583 0.070 1 122 28 16 ASP H H 8.888 0.005 1 123 28 16 ASP HA H 4.590 0.034 1 124 28 16 ASP HB2 H 3.387 0.008 2 125 28 16 ASP HB3 H 2.542 0.010 2 126 28 16 ASP C C 178.392 0.000 1 127 28 16 ASP CA C 52.426 0.029 1 128 28 16 ASP CB C 41.377 0.045 1 129 28 16 ASP N N 121.439 0.064 1 130 29 17 ALA H H 8.392 0.005 1 131 29 17 ALA HA H 4.188 0.006 1 132 29 17 ALA HB H 1.471 0.004 . 133 29 17 ALA C C 178.763 0.000 1 134 29 17 ALA CA C 54.434 0.034 1 135 29 17 ALA CB C 18.293 0.096 1 136 29 17 ALA N N 119.578 0.053 1 137 30 18 GLN H H 8.353 0.011 1 138 30 18 GLN HA H 4.399 0.009 1 139 30 18 GLN HB2 H 2.300 0.005 2 140 30 18 GLN HB3 H 2.128 0.008 2 141 30 18 GLN HG2 H 2.324 0.008 2 142 30 18 GLN HE21 H 7.556 0.005 2 143 30 18 GLN HE22 H 6.947 0.003 2 144 30 18 GLN C C 175.168 0.000 1 145 30 18 GLN CA C 55.339 0.069 1 146 30 18 GLN CB C 28.589 0.052 1 147 30 18 GLN CG C 34.839 0.036 1 148 30 18 GLN N N 117.564 0.113 1 149 30 18 GLN NE2 N 112.871 0.091 1 150 31 19 ASN H H 8.521 0.006 1 151 31 19 ASN HA H 4.315 0.005 1 152 31 19 ASN HB2 H 2.528 0.003 2 153 31 19 ASN HB3 H 3.536 0.008 2 154 31 19 ASN HD21 H 7.468 0.007 2 155 31 19 ASN HD22 H 7.869 0.002 2 156 31 19 ASN C C 174.043 0.000 1 157 31 19 ASN CA C 54.303 0.076 1 158 31 19 ASN CB C 37.610 0.034 1 159 31 19 ASN N N 115.365 0.032 1 160 31 19 ASN ND2 N 113.103 0.141 1 161 32 20 LEU H H 8.155 0.008 1 162 32 20 LEU HA H 4.900 0.016 1 163 32 20 LEU HB2 H 1.268 0.008 2 164 32 20 LEU HB3 H 1.938 0.011 2 165 32 20 LEU HG H 1.500 0.004 1 166 32 20 LEU HD1 H 0.787 0.004 . 167 32 20 LEU HD2 H 0.780 0.005 . 168 32 20 LEU C C 178.117 0.000 1 169 32 20 LEU CA C 53.957 0.007 1 170 32 20 LEU CB C 44.774 0.090 1 171 32 20 LEU CD1 C 23.014 0.079 2 172 32 20 LEU N N 118.660 0.055 1 173 33 21 ILE H H 11.488 0.007 1 174 33 21 ILE HA H 4.674 0.006 1 175 33 21 ILE HB H 1.950 0.015 1 176 33 21 ILE HG12 H 1.541 0.024 2 177 33 21 ILE HG13 H 1.497 0.014 2 178 33 21 ILE HG2 H 0.774 0.015 . 179 33 21 ILE HD1 H 0.725 0.031 . 180 33 21 ILE C C 176.185 0.000 1 181 33 21 ILE CA C 62.602 0.156 1 182 33 21 ILE CB C 39.016 0.039 1 183 33 21 ILE CG1 C 25.913 0.204 1 184 33 21 ILE CG2 C 19.728 0.078 1 185 33 21 ILE CD1 C 13.994 0.172 1 186 33 21 ILE N N 116.785 0.080 1 187 34 22 GLY H H 9.854 0.009 1 188 34 22 GLY HA2 H 3.787 0.006 2 189 34 22 GLY HA3 H 5.199 0.003 . 190 34 22 GLY C C 173.993 0.000 1 191 34 22 GLY CA C 45.980 0.014 1 192 34 22 GLY N N 111.234 0.050 1 193 35 23 ILE H H 7.835 0.006 1 194 35 23 ILE HA H 5.535 0.012 1 195 35 23 ILE HB H 2.018 0.022 1 196 35 23 ILE HG12 H 1.269 0.011 2 197 35 23 ILE HG13 H 1.140 0.005 2 198 35 23 ILE HG2 H 0.709 0.028 . 199 35 23 ILE HD1 H 0.597 0.031 . 200 35 23 ILE C C 175.033 0.000 1 201 35 23 ILE CA C 58.415 0.088 1 202 35 23 ILE CB C 41.577 0.046 1 203 35 23 ILE CG1 C 26.068 0.098 1 204 35 23 ILE CG2 C 17.968 0.056 1 205 35 23 ILE CD1 C 13.414 0.065 1 206 35 23 ILE N N 111.117 0.040 1 207 36 24 SER H H 8.623 0.007 1 208 36 24 SER HA H 4.232 0.022 1 209 36 24 SER HG H 5.907 0.006 1 210 36 24 SER C C 174.735 0.000 1 211 36 24 SER CA C 56.121 0.022 1 212 36 24 SER CB C 66.097 0.044 1 213 36 24 SER N N 114.908 0.066 1 214 37 25 ILE H H 9.130 0.011 1 215 37 25 ILE C C 174.340 0.000 1 216 37 25 ILE CA C 59.123 0.004 1 217 37 25 ILE CB C 41.637 0.000 1 218 37 25 ILE N N 117.739 0.044 1 219 38 26 GLY H H 8.841 0.008 1 220 38 26 GLY HA2 H 3.625 0.014 2 221 38 26 GLY HA3 H 4.747 0.006 . 222 38 26 GLY CA C 44.112 0.018 1 223 38 26 GLY N N 108.069 0.073 1 224 39 27 GLY H H 8.187 0.000 1 225 39 27 GLY C C 173.956 0.000 1 226 39 27 GLY N N 109.016 0.000 1 227 40 28 GLY H H 8.275 0.008 1 228 40 28 GLY HA2 H 3.768 0.030 2 229 40 28 GLY HA3 H 3.947 0.009 . 230 40 28 GLY C C 174.255 0.000 1 231 40 28 GLY CA C 47.098 0.076 1 232 40 28 GLY N N 111.783 0.031 1 233 41 29 ALA H H 8.012 0.006 1 234 41 29 ALA HA H 4.559 0.006 1 235 41 29 ALA HB H 1.020 0.005 . 236 41 29 ALA CA C 51.073 0.086 1 237 41 29 ALA CB C 21.926 0.016 1 238 41 29 ALA N N 123.128 0.055 1 239 42 30 GLN HE21 H 6.862 0.000 2 240 42 30 GLN NE2 N 112.363 0.000 1 241 43 31 TYR HA H 4.549 0.006 1 242 43 31 TYR HB2 H 3.085 0.009 2 243 43 31 TYR HB3 H 3.258 0.007 2 244 43 31 TYR CA C 57.147 0.033 1 245 43 31 TYR CB C 37.495 0.119 1 246 44 32 CYS H H 7.504 0.010 1 247 44 32 CYS HA H 4.859 0.002 1 248 44 32 CYS HB2 H 2.855 0.008 2 249 44 32 CYS HB3 H 2.934 0.005 2 250 44 32 CYS CA C 57.406 0.019 1 251 44 32 CYS CB C 27.673 0.042 1 252 44 32 CYS N N 119.332 0.157 1 253 45 33 PRO HA H 4.413 0.007 1 254 45 33 PRO HB2 H 2.039 0.002 2 255 45 33 PRO HB3 H 2.308 0.002 2 256 45 33 PRO HG2 H 2.083 0.024 2 257 45 33 PRO HG3 H 1.917 0.036 2 258 45 33 PRO HD2 H 3.962 0.026 2 259 45 33 PRO CA C 64.885 0.106 1 260 45 33 PRO CB C 32.318 0.000 1 261 45 33 PRO CG C 27.838 0.000 1 262 45 33 PRO CD C 50.569 0.000 1 263 46 34 CYS H H 7.973 0.004 1 264 46 34 CYS C C 172.064 0.000 1 265 46 34 CYS CA C 60.066 0.046 1 266 46 34 CYS CB C 28.715 0.007 1 267 46 34 CYS N N 117.327 0.155 1 268 47 35 LEU H H 8.629 0.005 1 269 47 35 LEU HA H 4.928 0.025 1 270 47 35 LEU HG H 1.545 0.005 1 271 47 35 LEU HD1 H 0.782 0.007 . 272 47 35 LEU HD2 H 0.894 0.012 . 273 47 35 LEU C C 175.076 0.000 1 274 47 35 LEU CA C 53.278 0.032 1 275 47 35 LEU CB C 44.321 0.051 1 276 47 35 LEU CG C 27.388 0.167 1 277 47 35 LEU CD1 C 24.970 0.045 2 278 47 35 LEU N N 124.270 0.061 1 279 48 36 TYR H H 8.761 0.005 1 280 48 36 TYR HA H 5.255 0.006 1 281 48 36 TYR HB2 H 2.131 0.017 2 282 48 36 TYR HB3 H 2.720 0.006 2 283 48 36 TYR HD1 H 6.969 0.000 3 284 48 36 TYR HD2 H 6.969 0.000 3 285 48 36 TYR HE1 H 6.775 0.000 3 286 48 36 TYR HE2 H 6.775 0.000 3 287 48 36 TYR C C 175.766 0.000 1 288 48 36 TYR CA C 56.696 0.044 1 289 48 36 TYR CB C 42.590 0.034 1 290 48 36 TYR N N 119.326 0.075 1 291 49 37 ILE H H 8.959 0.007 1 292 49 37 ILE HA H 4.215 0.007 1 293 49 37 ILE HB H 2.020 0.003 1 294 49 37 ILE HG12 H 1.755 0.012 2 295 49 37 ILE HG13 H 0.774 0.009 2 296 49 37 ILE HG2 H 0.663 0.008 . 297 49 37 ILE HD1 H 0.546 0.007 . 298 49 37 ILE C C 177.429 0.000 1 299 49 37 ILE CA C 62.456 0.130 1 300 49 37 ILE CB C 37.352 0.079 1 301 49 37 ILE CD1 C 17.025 0.146 1 302 49 37 ILE N N 120.259 0.066 1 303 50 38 VAL HA H 3.937 0.001 1 304 50 38 VAL HB H 1.994 0.016 1 305 50 38 VAL HG1 H 0.972 0.004 . 306 50 38 VAL HG2 H 1.109 0.004 . 307 50 38 VAL C C 174.408 0.000 1 308 50 38 VAL CA C 62.259 0.115 1 309 50 38 VAL CB C 31.584 0.039 1 310 50 38 VAL CG1 C 22.566 0.058 2 311 50 38 VAL CG2 C 22.362 0.484 2 312 51 39 GLN H H 6.967 0.007 1 313 51 39 GLN HA H 4.103 0.005 1 314 51 39 GLN HB2 H 1.527 0.003 2 315 51 39 GLN HB3 H 1.131 0.011 2 316 51 39 GLN HG2 H 1.641 0.007 2 317 51 39 GLN HG3 H 1.330 0.004 2 318 51 39 GLN HE21 H 7.252 0.003 2 319 51 39 GLN HE22 H 6.720 0.006 2 320 51 39 GLN C C 172.856 0.000 1 321 51 39 GLN CA C 55.127 0.070 1 322 51 39 GLN CB C 32.376 0.129 1 323 51 39 GLN CG C 33.233 0.027 1 324 51 39 GLN N N 116.821 0.050 1 325 51 39 GLN NE2 N 111.389 0.071 1 326 52 40 VAL H H 8.447 0.004 1 327 52 40 VAL HA H 4.277 0.024 1 328 52 40 VAL HB H 1.800 0.012 1 329 52 40 VAL HG1 H 0.717 0.006 . 330 52 40 VAL HG2 H 0.622 0.005 . 331 52 40 VAL C C 176.198 0.000 1 332 52 40 VAL CA C 61.574 0.080 1 333 52 40 VAL CB C 32.875 0.041 1 334 52 40 VAL CG1 C 20.449 0.056 2 335 52 40 VAL CG2 C 20.590 0.080 2 336 52 40 VAL N N 123.482 0.067 1 337 53 41 PHE H H 8.707 0.014 1 338 53 41 PHE HA H 4.400 0.010 1 339 53 41 PHE HB2 H 3.125 0.003 2 340 53 41 PHE HB3 H 2.767 0.006 2 341 53 41 PHE HD1 H 6.981 0.000 3 342 53 41 PHE HD2 H 6.981 0.000 3 343 53 41 PHE HE1 H 7.129 0.026 3 344 53 41 PHE HE2 H 7.129 0.026 3 345 53 41 PHE C C 175.299 0.000 1 346 53 41 PHE CA C 58.494 0.237 1 347 53 41 PHE CB C 39.561 0.053 1 348 53 41 PHE N N 128.296 0.040 1 349 54 42 ASP H H 8.901 0.005 1 350 54 42 ASP HA H 4.272 0.002 1 351 54 42 ASP HB2 H 2.586 0.013 2 352 54 42 ASP HB3 H 2.598 0.005 2 353 54 42 ASP C C 176.837 0.000 1 354 54 42 ASP CA C 55.291 0.077 1 355 54 42 ASP CB C 41.093 0.023 1 356 54 42 ASP N N 122.696 0.056 1 357 55 43 ASN H H 9.319 0.005 1 358 55 43 ASN HA H 4.258 0.005 1 359 55 43 ASN HB2 H 2.896 0.017 2 360 55 43 ASN HB3 H 3.076 0.003 2 361 55 43 ASN HD21 H 7.740 0.004 2 362 55 43 ASN HD22 H 7.001 0.009 2 363 55 43 ASN C C 173.714 0.000 1 364 55 43 ASN CA C 54.958 0.068 1 365 55 43 ASN CB C 37.150 0.039 1 366 55 43 ASN N N 113.923 0.061 1 367 55 43 ASN ND2 N 114.222 0.042 1 368 56 44 THR H H 7.149 0.009 1 369 56 44 THR HA H 5.377 0.004 1 370 56 44 THR HB H 4.058 0.024 1 371 56 44 THR HG1 H 5.031 0.019 1 372 56 44 THR HG2 H 1.290 0.010 . 373 56 44 THR CA C 59.712 0.000 1 374 56 44 THR CB C 69.529 0.080 1 375 56 44 THR CG2 C 21.918 0.053 1 376 56 44 THR N N 108.020 0.033 1 377 57 45 PRO HA H 4.304 0.009 1 378 57 45 PRO HB2 H 2.676 0.016 2 379 57 45 PRO HB3 H 2.151 0.008 2 380 57 45 PRO HG2 H 2.112 0.011 2 381 57 45 PRO HG3 H 2.631 0.013 2 382 57 45 PRO HD2 H 4.054 0.014 2 383 57 45 PRO HD3 H 3.655 0.011 2 384 57 45 PRO C C 180.141 0.000 1 385 57 45 PRO CA C 66.090 0.092 1 386 57 45 PRO CB C 33.194 0.000 1 387 57 45 PRO CG C 29.050 0.198 1 388 58 46 ALA H H 8.938 0.006 1 389 58 46 ALA HA H 4.035 0.004 1 390 58 46 ALA HB H 1.145 0.008 . 391 58 46 ALA C C 180.647 0.000 1 392 58 46 ALA CA C 55.195 0.035 1 393 58 46 ALA CB C 18.880 0.064 1 394 58 46 ALA N N 116.854 0.047 1 395 59 47 ALA H H 7.658 0.006 1 396 59 47 ALA HA H 4.030 0.003 1 397 59 47 ALA HB H 1.705 0.002 . 398 59 47 ALA C C 179.852 0.000 1 399 59 47 ALA CA C 54.939 0.046 1 400 59 47 ALA CB C 19.688 0.094 1 401 59 47 ALA N N 123.250 0.022 1 402 60 48 LEU H H 8.636 0.025 1 403 60 48 LEU HA H 4.026 0.004 1 404 60 48 LEU HB2 H 1.580 0.007 2 405 60 48 LEU HB3 H 1.717 0.018 2 406 60 48 LEU HG H 1.703 0.008 1 407 60 48 LEU HD1 H 0.905 0.028 . 408 60 48 LEU HD2 H 0.830 0.016 . 409 60 48 LEU C C 179.238 0.000 1 410 60 48 LEU CA C 57.261 0.065 1 411 60 48 LEU CB C 41.445 0.059 1 412 60 48 LEU CG C 27.592 0.044 1 413 60 48 LEU CD1 C 23.149 0.026 2 414 60 48 LEU CD2 C 23.725 0.213 2 415 60 48 LEU N N 118.654 0.034 1 416 61 49 ASP H H 7.665 0.007 1 417 61 49 ASP HA H 4.421 0.005 1 418 61 49 ASP HB2 H 2.716 0.003 2 419 61 49 ASP HB3 H 2.488 0.004 2 420 61 49 ASP C C 177.668 0.000 1 421 61 49 ASP CA C 57.087 0.063 1 422 61 49 ASP CB C 44.478 0.098 1 423 61 49 ASP N N 117.382 0.053 1 424 62 50 GLY H H 7.216 0.008 1 425 62 50 GLY HA2 H 4.014 0.002 2 426 62 50 GLY HA3 H 3.930 0.002 . 427 62 50 GLY C C 174.776 0.000 1 428 62 50 GLY CA C 46.533 0.035 1 429 62 50 GLY N N 103.228 0.035 1 430 63 51 THR H H 8.319 0.008 1 431 63 51 THR HA H 3.907 0.006 1 432 63 51 THR HG2 H 1.057 0.002 . 433 63 51 THR C C 175.961 0.002 1 434 63 51 THR CA C 66.478 0.035 1 435 63 51 THR CB C 68.268 0.063 1 436 63 51 THR N N 117.230 0.041 1 437 64 52 VAL H H 8.147 0.005 1 438 64 52 VAL HA H 3.950 0.004 1 439 64 52 VAL HB H 1.846 0.007 1 440 64 52 VAL HG1 H 0.280 0.005 . 441 64 52 VAL HG2 H 0.635 0.022 . 442 64 52 VAL C C 173.883 0.000 1 443 64 52 VAL CA C 60.708 0.222 1 444 64 52 VAL CB C 33.079 0.015 1 445 64 52 VAL CG1 C 20.996 0.043 2 446 64 52 VAL CG2 C 17.189 0.191 2 447 64 52 VAL N N 113.826 0.019 1 448 65 53 ALA H H 8.633 0.010 1 449 65 53 ALA HA H 4.414 0.003 1 450 65 53 ALA HB H 1.241 0.004 . 451 65 53 ALA C C 175.247 0.011 1 452 65 53 ALA CA C 50.440 0.110 1 453 65 53 ALA CB C 23.266 0.026 1 454 65 53 ALA N N 123.521 0.053 1 455 66 54 ALA H H 8.451 0.008 1 456 66 54 ALA HA H 3.720 0.003 1 457 66 54 ALA HB H 1.146 0.006 . 458 66 54 ALA C C 178.411 0.000 1 459 66 54 ALA CA C 53.016 0.022 1 460 66 54 ALA CB C 17.840 0.058 1 461 66 54 ALA N N 120.818 0.051 1 462 67 55 GLY H H 9.600 0.005 1 463 67 55 GLY HA2 H 3.350 0.005 2 464 67 55 GLY HA3 H 4.545 0.005 . 465 67 55 GLY C C 173.296 0.000 1 466 67 55 GLY CA C 45.025 0.030 1 467 67 55 GLY N N 112.260 0.040 1 468 68 56 ASP H H 8.043 0.004 1 469 68 56 ASP HA H 4.861 0.009 1 470 68 56 ASP HB2 H 2.484 0.006 2 471 68 56 ASP HB3 H 2.741 0.007 2 472 68 56 ASP C C 174.937 0.000 1 473 68 56 ASP CA C 55.641 0.035 1 474 68 56 ASP CB C 40.696 0.073 1 475 68 56 ASP N N 121.293 0.069 1 476 69 57 GLU H H 8.455 0.009 1 477 69 57 GLU C C 177.202 0.000 1 478 69 57 GLU CA C 54.472 0.015 1 479 69 57 GLU CB C 32.800 0.042 1 480 69 57 GLU N N 122.814 0.086 1 481 70 58 ILE H H 8.619 0.010 1 482 70 58 ILE HA H 4.526 0.003 1 483 70 58 ILE HB H 1.519 0.008 1 484 70 58 ILE HG12 H 1.648 0.003 2 485 70 58 ILE HG13 H 0.900 0.001 2 486 70 58 ILE HG2 H 0.797 0.020 . 487 70 58 ILE HD1 H 0.661 0.008 . 488 70 58 ILE C C 175.035 0.000 1 489 70 58 ILE CA C 60.918 0.033 1 490 70 58 ILE CB C 39.236 0.048 1 491 70 58 ILE CD1 C 13.139 0.234 1 492 70 58 ILE N N 125.862 0.095 1 493 71 59 THR H H 9.242 0.005 1 494 71 59 THR HA H 4.513 0.002 1 495 71 59 THR HB H 4.258 0.002 1 496 71 59 THR HG2 H 0.915 0.014 . 497 71 59 THR C C 176.425 0.000 1 498 71 59 THR CA C 61.158 0.122 1 499 71 59 THR CB C 69.604 0.058 1 500 71 59 THR N N 115.507 0.057 1 501 72 60 GLY H H 7.883 0.005 1 502 72 60 GLY HA2 H 4.652 0.004 2 503 72 60 GLY HA3 H 3.614 0.008 . 504 72 60 GLY C C 170.981 0.000 1 505 72 60 GLY CA C 46.554 0.016 1 506 72 60 GLY N N 111.789 0.027 1 507 73 61 VAL H H 8.424 0.006 1 508 73 61 VAL HB H 1.867 0.003 1 509 73 61 VAL HG1 H 0.801 0.017 . 510 73 61 VAL HG2 H 0.777 0.007 . 511 73 61 VAL C C 175.951 0.000 1 512 73 61 VAL CA C 60.982 0.036 1 513 73 61 VAL CB C 36.197 0.077 1 514 73 61 VAL CG1 C 21.052 0.109 2 515 73 61 VAL CG2 C 20.904 0.037 2 516 73 61 VAL N N 119.277 0.034 1 517 74 62 ASN H H 10.384 0.003 1 518 74 62 ASN HA H 4.520 0.010 1 519 74 62 ASN HB2 H 3.318 0.004 2 520 74 62 ASN HB3 H 2.788 0.007 2 521 74 62 ASN HD21 H 6.711 0.000 2 522 74 62 ASN HD22 H 7.938 0.005 2 523 74 62 ASN C C 174.878 0.000 1 524 74 62 ASN CA C 54.418 0.122 1 525 74 62 ASN CB C 36.655 0.059 1 526 74 62 ASN N N 127.731 0.051 1 527 74 62 ASN ND2 N 110.665 0.127 1 528 75 63 GLY H H 8.926 0.012 1 529 75 63 GLY HA2 H 4.056 0.012 2 530 75 63 GLY HA3 H 3.389 0.002 . 531 75 63 GLY C C 173.610 0.000 1 532 75 63 GLY CA C 45.261 0.090 1 533 75 63 GLY N N 104.633 0.062 1 534 76 64 ARG H H 7.753 0.008 1 535 76 64 ARG HA H 4.501 0.010 1 536 76 64 ARG HB2 H 1.778 0.005 2 537 76 64 ARG HG2 H 1.662 0.009 2 538 76 64 ARG HG3 H 1.587 0.005 2 539 76 64 ARG HD2 H 3.200 0.003 2 540 76 64 ARG C C 175.085 0.000 1 541 76 64 ARG CA C 54.252 0.165 1 542 76 64 ARG CB C 31.482 0.065 1 543 76 64 ARG CG C 26.645 0.028 1 544 76 64 ARG CD C 43.543 0.015 1 545 76 64 ARG N N 120.451 0.038 1 546 77 65 SER H H 8.555 0.006 1 547 77 65 SER HA H 4.483 0.004 1 548 77 65 SER HB2 H 4.050 0.012 2 549 77 65 SER HB3 H 3.761 0.036 2 550 77 65 SER C C 176.953 0.000 1 551 77 65 SER CA C 58.292 0.061 1 552 77 65 SER CB C 63.643 0.146 1 553 77 65 SER N N 116.586 0.104 1 554 78 66 ILE H H 7.599 0.015 1 555 78 66 ILE HA H 4.420 0.006 1 556 78 66 ILE HB H 2.274 0.005 1 557 78 66 ILE HG12 H 0.907 0.010 2 558 78 66 ILE HG13 H 0.861 0.043 2 559 78 66 ILE HG2 H 0.795 0.007 . 560 78 66 ILE HD1 H 0.790 0.007 . 561 78 66 ILE C C 175.072 0.000 1 562 78 66 ILE CA C 59.122 0.103 1 563 78 66 ILE CB C 36.758 0.027 1 564 78 66 ILE CG1 C 27.251 0.199 1 565 78 66 ILE CG2 C 21.291 0.147 1 566 78 66 ILE CD1 C 15.031 0.010 1 567 78 66 ILE N N 116.618 0.061 1 568 79 67 LYS H H 7.898 0.004 1 569 79 67 LYS HA H 4.049 0.002 1 570 79 67 LYS HB2 H 1.676 0.007 2 571 79 67 LYS HB3 H 1.754 0.006 2 572 79 67 LYS HG2 H 1.454 0.009 2 573 79 67 LYS C C 178.333 0.000 1 574 79 67 LYS CA C 58.321 0.156 1 575 79 67 LYS CB C 31.635 0.061 1 576 79 67 LYS N N 123.287 0.043 1 577 80 68 GLY H H 8.999 0.005 1 578 80 68 GLY HA2 H 4.156 0.004 2 579 80 68 GLY HA3 H 3.700 0.006 . 580 80 68 GLY C C 174.385 0.000 1 581 80 68 GLY CA C 45.518 0.029 1 582 80 68 GLY N N 114.933 0.106 1 583 81 69 LYS H H 7.845 0.006 1 584 81 69 LYS HA H 4.043 0.000 1 585 81 69 LYS HB2 H 1.912 0.004 2 586 81 69 LYS HB3 H 1.786 0.005 2 587 81 69 LYS HG2 H 1.576 0.000 2 588 81 69 LYS HD2 H 1.199 0.043 2 589 81 69 LYS HD3 H 1.394 0.012 2 590 81 69 LYS C C 177.064 0.000 1 591 81 69 LYS CA C 54.722 0.004 1 592 81 69 LYS CB C 33.560 0.178 1 593 81 69 LYS N N 119.403 0.043 1 594 82 70 THR H H 9.153 0.006 1 595 82 70 THR HA H 4.666 0.015 1 596 82 70 THR C C 175.955 0.000 1 597 82 70 THR CA C 60.438 0.035 1 598 82 70 THR CB C 71.629 0.024 1 599 82 70 THR N N 112.066 0.082 1 600 83 71 LYS H H 8.969 0.009 1 601 83 71 LYS HA H 3.870 0.011 1 602 83 71 LYS HB2 H 1.950 0.016 2 603 83 71 LYS HB3 H 1.781 0.010 2 604 83 71 LYS HG2 H 1.377 0.006 2 605 83 71 LYS HG3 H 1.450 0.006 2 606 83 71 LYS HD2 H 1.551 0.014 2 607 83 71 LYS HD3 H 1.576 0.009 2 608 83 71 LYS HE2 H 2.966 0.003 2 609 83 71 LYS HE3 H 2.965 0.003 2 610 83 71 LYS HZ H 7.633 0.000 1 611 83 71 LYS C C 177.464 0.000 1 612 83 71 LYS CA C 60.357 0.046 1 613 83 71 LYS CB C 31.350 0.115 1 614 83 71 LYS CD C 29.165 0.000 1 615 83 71 LYS CE C 42.133 0.000 1 616 83 71 LYS N N 118.730 0.040 1 617 84 72 VAL H H 7.631 0.010 1 618 84 72 VAL HA H 3.633 0.003 1 619 84 72 VAL HB H 1.987 0.005 1 620 84 72 VAL HG1 H 0.964 0.024 . 621 84 72 VAL HG2 H 1.112 0.003 . 622 84 72 VAL C C 178.315 0.000 1 623 84 72 VAL CA C 66.079 0.070 1 624 84 72 VAL CB C 32.091 0.067 1 625 84 72 VAL CG1 C 21.046 0.087 2 626 84 72 VAL CG2 C 22.888 0.034 2 627 84 72 VAL N N 117.444 0.062 1 628 85 73 GLU H H 7.617 0.010 1 629 85 73 GLU HA H 3.964 0.024 1 630 85 73 GLU HB2 H 1.885 0.038 2 631 85 73 GLU HB3 H 2.441 0.028 2 632 85 73 GLU HG2 H 2.422 0.006 2 633 85 73 GLU HG3 H 2.249 0.005 2 634 85 73 GLU C C 179.971 0.000 1 635 85 73 GLU CA C 59.316 0.064 1 636 85 73 GLU CB C 30.355 0.059 1 637 85 73 GLU CG C 37.702 0.095 1 638 85 73 GLU N N 120.890 0.019 1 639 86 74 VAL H H 8.368 0.008 1 640 86 74 VAL HA H 3.630 0.007 1 641 86 74 VAL HB H 1.962 0.012 1 642 86 74 VAL HG1 H 0.794 0.006 . 643 86 74 VAL HG2 H 0.984 0.011 . 644 86 74 VAL C C 177.217 0.000 1 645 86 74 VAL CA C 66.678 0.231 1 646 86 74 VAL CB C 31.307 0.043 1 647 86 74 VAL CG2 C 20.973 0.042 2 648 86 74 VAL N N 121.246 0.092 1 649 87 75 ALA H H 8.577 0.006 1 650 87 75 ALA HA H 3.947 0.009 1 651 87 75 ALA HB H 1.452 0.005 . 652 87 75 ALA C C 179.545 0.000 1 653 87 75 ALA CA C 55.851 0.101 1 654 87 75 ALA CB C 18.491 0.060 1 655 87 75 ALA N N 122.148 0.104 1 656 88 76 LYS H H 7.854 0.010 1 657 88 76 LYS HA H 4.051 0.004 1 658 88 76 LYS HB2 H 1.875 0.043 2 659 88 76 LYS HB3 H 1.922 0.026 2 660 88 76 LYS HG2 H 1.537 0.004 2 661 88 76 LYS HG3 H 1.434 0.009 2 662 88 76 LYS HD2 H 1.677 0.006 2 663 88 76 LYS HE2 H 2.976 0.008 2 664 88 76 LYS CA C 59.393 0.093 1 665 88 76 LYS CB C 32.058 0.080 1 666 88 76 LYS CG C 24.828 0.138 1 667 88 76 LYS CD C 29.018 0.143 1 668 88 76 LYS N N 117.733 0.056 1 669 89 77 MET H H 7.759 0.012 1 670 89 77 MET HA H 4.048 0.004 1 671 89 77 MET HB2 H 2.117 0.004 2 672 89 77 MET HB3 H 2.356 0.032 2 673 89 77 MET HG2 H 2.495 0.005 2 674 89 77 MET HG3 H 2.803 0.003 2 675 89 77 MET C C 178.791 0.000 1 676 89 77 MET CA C 59.128 0.093 1 677 89 77 MET CB C 33.801 0.091 1 678 89 77 MET CG C 31.822 0.093 1 679 89 77 MET N N 117.676 0.097 1 680 90 78 ILE H H 7.972 0.008 1 681 90 78 ILE HA H 3.590 0.013 1 682 90 78 ILE HB H 1.950 0.019 1 683 90 78 ILE HG13 H 0.762 0.004 2 684 90 78 ILE HG2 H 1.014 0.010 . 685 90 78 ILE C C 178.658 0.000 1 686 90 78 ILE CA C 65.482 0.048 1 687 90 78 ILE CB C 38.845 0.051 1 688 90 78 ILE CG1 C 30.559 0.043 1 689 90 78 ILE CG2 C 17.314 0.062 1 690 90 78 ILE N N 117.305 0.085 1 691 91 79 GLN H H 8.826 0.005 1 692 91 79 GLN HA H 3.998 0.010 1 693 91 79 GLN HB2 H 2.358 0.005 2 694 91 79 GLN HB3 H 2.138 0.005 2 695 91 79 GLN HG2 H 2.715 0.007 2 696 91 79 GLN HG3 H 2.518 0.007 2 697 91 79 GLN C C 178.274 0.000 1 698 91 79 GLN CA C 59.151 0.036 1 699 91 79 GLN CB C 28.934 0.083 1 700 91 79 GLN CG C 34.132 0.082 1 701 91 79 GLN N N 120.935 0.051 1 702 92 80 GLU H H 8.020 0.006 1 703 92 80 GLU HA H 4.061 0.007 1 704 92 80 GLU HB2 H 2.092 0.003 2 705 92 80 GLU HB3 H 2.184 0.001 2 706 92 80 GLU HG2 H 2.409 0.013 2 707 92 80 GLU C C 176.824 0.000 1 708 92 80 GLU CA C 58.006 0.098 1 709 92 80 GLU CB C 29.890 0.023 1 710 92 80 GLU CG C 36.379 0.155 1 711 92 80 GLU N N 115.213 0.035 1 712 93 81 VAL H H 7.073 0.006 1 713 93 81 VAL HA H 3.930 0.005 1 714 93 81 VAL HB H 1.987 0.003 1 715 93 81 VAL HG1 H 1.119 0.012 . 716 93 81 VAL HG2 H 0.986 0.019 . 717 93 81 VAL C C 176.016 0.000 1 718 93 81 VAL CA C 63.153 0.071 1 719 93 81 VAL CB C 32.154 0.048 1 720 93 81 VAL CG1 C 21.681 0.054 2 721 93 81 VAL CG2 C 22.607 0.055 2 722 93 81 VAL N N 119.047 0.037 1 723 94 82 LYS H H 8.762 0.005 1 724 94 82 LYS C C 177.460 0.017 1 725 94 82 LYS CA C 55.753 0.022 1 726 94 82 LYS CB C 32.332 0.019 1 727 94 82 LYS N N 128.366 0.045 1 728 95 83 GLY H H 8.673 0.006 1 729 95 83 GLY HA2 H 3.718 0.003 2 730 95 83 GLY HA3 H 4.248 0.002 . 731 95 83 GLY C C 173.468 0.000 1 732 95 83 GLY CA C 46.243 0.046 1 733 95 83 GLY N N 112.528 0.044 1 734 96 84 GLU H H 8.297 0.005 1 735 96 84 GLU HA H 4.749 0.004 1 736 96 84 GLU HB2 H 1.706 0.003 2 737 96 84 GLU HB3 H 1.933 0.005 2 738 96 84 GLU HG2 H 2.081 0.008 2 739 96 84 GLU HG3 H 2.075 0.005 2 740 96 84 GLU C C 174.583 0.000 1 741 96 84 GLU CA C 55.821 0.016 1 742 96 84 GLU CB C 31.410 0.086 1 743 96 84 GLU CG C 35.415 0.051 1 744 96 84 GLU N N 121.485 0.027 1 745 97 85 VAL H H 9.096 0.006 1 746 97 85 VAL HA H 4.665 0.002 1 747 97 85 VAL HB H 1.978 0.010 1 748 97 85 VAL HG1 H 0.931 0.017 . 749 97 85 VAL HG2 H 0.991 0.013 . 750 97 85 VAL C C 173.047 0.000 1 751 97 85 VAL CA C 60.114 0.063 1 752 97 85 VAL CB C 35.184 0.061 1 753 97 85 VAL CG1 C 21.621 0.539 2 754 97 85 VAL CG2 C 21.991 0.001 2 755 97 85 VAL N N 120.501 0.094 1 756 98 86 THR H H 9.352 0.006 1 757 98 86 THR HA H 4.076 0.000 1 758 98 86 THR HB H 4.664 0.002 1 759 98 86 THR HG1 H 5.193 0.000 1 760 98 86 THR HG2 H 0.995 0.017 . 761 98 86 THR C C 173.807 0.000 1 762 98 86 THR CA C 61.735 0.010 1 763 98 86 THR CB C 69.531 0.041 1 764 98 86 THR CG2 C 22.194 0.213 1 765 98 86 THR N N 125.019 0.093 1 766 99 87 ILE H H 9.329 0.009 1 767 99 87 ILE HA H 4.661 0.004 1 768 99 87 ILE HB H 2.043 0.005 1 769 99 87 ILE HG12 H 1.480 0.007 2 770 99 87 ILE HG13 H 1.310 0.029 2 771 99 87 ILE HG2 H 0.946 0.013 . 772 99 87 ILE HD1 H 0.763 0.018 . 773 99 87 ILE C C 174.614 0.000 1 774 99 87 ILE CA C 58.258 0.062 1 775 99 87 ILE CB C 38.528 0.040 1 776 99 87 ILE CG1 C 26.905 0.149 1 777 99 87 ILE CG2 C 17.059 0.285 1 778 99 87 ILE CD1 C 10.721 0.094 1 779 99 87 ILE N N 128.383 0.074 1 780 100 88 HIS H H 8.647 0.009 1 781 100 88 HIS HA H 4.948 0.003 1 782 100 88 HIS HB2 H 2.701 0.014 2 783 100 88 HIS HB3 H 3.019 0.001 2 784 100 88 HIS C C 174.787 0.000 1 785 100 88 HIS CA C 54.620 0.051 1 786 100 88 HIS N N 128.279 0.046 1 787 101 89 TYR H H 8.414 0.011 1 788 101 89 TYR HA H 5.947 0.002 1 789 101 89 TYR C C 173.769 0.009 1 790 101 89 TYR CA C 55.669 0.025 1 791 101 89 TYR CB C 42.195 0.018 1 792 101 89 TYR N N 121.320 0.046 1 793 102 90 ASN H H 9.282 0.010 1 794 102 90 ASN HA H 5.335 0.007 1 795 102 90 ASN HB2 H 2.750 0.018 2 796 102 90 ASN HB3 H 2.483 0.007 2 797 102 90 ASN C C 175.406 0.000 1 798 102 90 ASN CA C 51.961 0.041 1 799 102 90 ASN CB C 41.800 0.082 1 800 102 90 ASN N N 116.679 0.059 1 801 103 91 LYS H H 8.949 0.009 1 802 103 91 LYS HB3 H 1.882 0.006 2 803 103 91 LYS HG2 H 1.679 0.004 2 804 103 91 LYS HG3 H 1.628 0.000 2 805 103 91 LYS HD2 H 1.760 0.004 2 806 103 91 LYS HE2 H 2.677 0.000 2 807 103 91 LYS HE3 H 3.057 0.025 2 808 103 91 LYS C C 176.678 0.000 1 809 103 91 LYS CA C 55.006 0.000 1 810 103 91 LYS CG C 24.131 0.260 1 811 103 91 LYS CD C 28.319 0.055 1 812 103 91 LYS CE C 41.906 0.245 1 813 103 91 LYS N N 124.129 0.042 1 814 104 92 LEU H H 9.150 0.008 1 815 104 92 LEU HA H 4.425 0.006 1 816 104 92 LEU HB2 H 1.639 0.017 2 817 104 92 LEU HB3 H 1.701 0.000 2 818 104 92 LEU HG H 1.636 0.035 1 819 104 92 LEU HD1 H 0.864 0.028 . 820 104 92 LEU HD2 H 0.977 0.012 . 821 104 92 LEU CA C 55.060 0.079 1 822 104 92 LEU CB C 42.559 0.074 1 823 104 92 LEU CG C 27.237 0.060 1 824 104 92 LEU CD1 C 24.318 0.000 2 825 104 92 LEU CD2 C 24.407 0.152 2 826 104 92 LEU N N 127.043 0.101 1 827 105 93 GLN HA H 4.315 0.019 1 828 105 93 GLN HB2 H 2.000 0.004 2 829 105 93 GLN HB3 H 2.141 0.006 2 830 105 93 GLN C C 175.070 0.000 1 831 105 93 GLN CA C 55.490 0.081 1 832 105 93 GLN CB C 28.909 0.110 1 833 106 94 ALA H H 8.226 0.006 1 834 106 94 ALA HA H 4.366 0.029 1 835 106 94 ALA HB H 1.228 0.007 . 836 106 94 ALA C C 176.392 0.000 1 837 106 94 ALA CA C 51.723 0.057 1 838 106 94 ALA CB C 20.185 0.051 1 839 106 94 ALA N N 125.133 0.079 1 840 107 95 ASP H H 8.429 0.003 1 841 107 95 ASP HA H 4.413 0.030 1 842 107 95 ASP HB2 H 2.762 0.025 2 843 107 95 ASP C C 175.019 0.000 1 844 107 95 ASP CA C 55.642 0.013 1 845 107 95 ASP CB C 41.266 0.000 1 846 107 95 ASP N N 122.013 0.054 1 847 108 96 PRO HA H 4.207 0.003 1 848 108 96 PRO HB2 H 2.348 0.022 2 849 108 96 PRO HB3 H 1.950 0.001 2 850 108 96 PRO C C 178.840 0.000 1 851 108 96 PRO CA C 65.396 0.045 1 852 108 96 PRO CB C 32.181 0.036 1 853 109 97 LYS H H 8.335 0.009 1 854 109 97 LYS HA H 4.143 0.010 1 855 109 97 LYS HB2 H 1.868 0.003 2 856 109 97 LYS HG2 H 1.476 0.011 2 857 109 97 LYS C C 178.099 0.000 1 858 109 97 LYS CA C 58.167 0.047 1 859 109 97 LYS CB C 31.649 0.058 1 860 109 97 LYS N N 117.942 0.042 1 861 110 98 GLN H H 7.985 0.005 1 862 110 98 GLN HA H 4.130 0.006 1 863 110 98 GLN HB2 H 2.070 0.004 2 864 110 98 GLN HB3 H 2.152 0.014 2 865 110 98 GLN HG2 H 2.450 0.003 2 866 110 98 GLN HG3 H 2.341 0.011 2 867 110 98 GLN C C 178.298 0.000 1 868 110 98 GLN CA C 57.660 0.094 1 869 110 98 GLN CB C 28.720 0.034 1 870 110 98 GLN CG C 33.941 0.074 1 871 110 98 GLN N N 119.159 0.067 1 872 111 99 LEU H H 7.994 0.004 1 873 111 99 LEU HA H 3.877 0.004 1 874 111 99 LEU HB2 H 1.444 0.013 2 875 111 99 LEU HB3 H 1.654 0.014 2 876 111 99 LEU HD1 H 0.669 0.008 . 877 111 99 LEU HD2 H 0.748 0.005 . 878 111 99 LEU C C 177.729 0.000 1 879 111 99 LEU CA C 57.049 0.060 1 880 111 99 LEU CB C 41.466 0.067 1 881 111 99 LEU CD2 C 24.973 0.033 2 882 111 99 LEU N N 120.490 0.034 1 883 112 100 GLU H H 7.760 0.007 1 884 112 100 GLU HA H 3.972 0.005 1 885 112 100 GLU HB3 H 2.076 0.003 2 886 112 100 GLU HG2 H 2.345 0.013 2 887 112 100 GLU HG3 H 2.181 0.005 2 888 112 100 GLU C C 178.402 0.000 1 889 112 100 GLU CA C 59.056 0.071 1 890 112 100 GLU CB C 29.732 0.000 1 891 112 100 GLU CG C 36.313 0.079 1 892 112 100 GLU N N 118.251 0.205 1 893 113 101 VAL H H 7.437 0.007 1 894 113 101 VAL HA H 3.762 0.005 1 895 113 101 VAL HB H 2.080 0.004 1 896 113 101 VAL HG1 H 1.000 0.014 . 897 113 101 VAL HG2 H 0.912 0.002 . 898 113 101 VAL C C 178.107 0.000 1 899 113 101 VAL CA C 64.791 0.064 1 900 113 101 VAL CB C 32.149 0.089 1 901 113 101 VAL CG1 C 21.880 0.096 2 902 113 101 VAL CG2 C 21.186 0.021 2 903 113 101 VAL N N 117.229 0.050 1 904 114 102 LEU H H 7.765 0.006 1 905 114 102 LEU HA H 4.033 0.003 1 906 114 102 LEU HB2 H 1.377 0.004 2 907 114 102 LEU HB3 H 1.216 0.003 2 908 114 102 LEU C C 178.506 0.000 1 909 114 102 LEU CA C 57.243 0.032 1 910 114 102 LEU CB C 42.028 0.000 1 911 114 102 LEU N N 122.124 0.110 1 912 115 103 PHE H H 7.805 0.008 1 913 115 103 PHE HA H 4.224 0.011 1 914 115 103 PHE HB2 H 2.851 0.009 2 915 115 103 PHE HB3 H 3.090 0.011 2 916 115 103 PHE C C 175.621 0.000 1 917 115 103 PHE CA C 57.537 0.057 1 918 115 103 PHE CB C 38.057 0.000 1 919 115 103 PHE N N 115.346 0.063 1 920 116 104 GLN H H 7.974 0.000 1 921 116 104 GLN HA H 4.407 0.003 1 922 116 104 GLN HB2 H 2.021 0.008 2 923 116 104 GLN HB3 H 2.212 0.005 2 924 116 104 GLN C C 176.402 0.000 1 925 116 104 GLN CA C 55.521 0.044 1 926 116 104 GLN CB C 29.170 0.046 1 927 116 104 GLN N N 119.021 0.000 1 928 117 105 GLY H H 8.195 0.003 1 929 117 105 GLY HA2 H 4.212 0.000 2 930 117 105 GLY HA3 H 3.721 0.000 . 931 117 105 GLY CA C 45.124 0.000 1 932 117 105 GLY N N 108.868 0.069 1 933 118 106 PRO HA H 4.490 0.019 1 934 118 106 PRO HB2 H 1.980 0.004 2 935 118 106 PRO HB3 H 2.324 0.012 2 936 118 106 PRO HG2 H 2.053 0.005 2 937 118 106 PRO HD2 H 3.753 0.007 2 938 118 106 PRO HD3 H 3.855 0.014 2 939 118 106 PRO C C 176.001 0.000 1 940 118 106 PRO CA C 63.523 0.074 1 941 118 106 PRO CB C 32.078 0.072 1 942 118 106 PRO CG C 27.280 0.049 1 943 118 106 PRO CD C 50.973 0.196 1 944 119 107 GLN H H 8.079 0.001 1 945 119 107 GLN C C 181.211 0.000 1 946 119 107 GLN CA C 57.416 0.000 1 947 119 107 GLN N N 126.950 0.056 1 948 123 111 ARG C C 174.608 0.000 1 949 123 111 ARG CA C 55.099 0.082 1 950 124 112 HIS H H 7.640 0.009 1 951 124 112 HIS HA H 4.718 0.009 1 952 124 112 HIS HB2 H 3.034 0.007 2 953 124 112 HIS C C 176.040 0.000 1 954 124 112 HIS CA C 54.213 0.000 1 955 124 112 HIS CB C 31.164 0.000 1 956 124 112 HIS N N 122.212 0.113 1 957 125 113 TRP HE1 H 10.051 0.000 1 958 125 113 TRP C C 176.168 0.000 1 959 125 113 TRP NE1 N 127.858 0.000 1 960 126 114 LEU H H 8.606 0.003 1 961 126 114 LEU HA H 4.869 0.004 1 962 126 114 LEU HB2 H 1.603 0.009 2 963 126 114 LEU HB3 H 1.453 0.011 2 964 126 114 LEU HG H 1.551 0.005 1 965 126 114 LEU HD1 H 0.902 0.004 . 966 126 114 LEU HD2 H 0.887 0.006 . 967 126 114 LEU CA C 54.151 0.059 1 968 126 114 LEU CB C 45.144 0.044 1 969 126 114 LEU CD2 C 24.695 0.102 2 970 126 114 LEU N N 121.893 0.017 1 971 127 115 LYS H H 8.647 0.005 1 972 127 115 LYS HA H 4.203 0.013 1 973 127 115 LYS HB2 H 1.739 0.012 2 974 127 115 LYS HB3 H 1.913 0.000 2 975 127 115 LYS HG2 H 1.344 0.000 2 976 127 115 LYS HD2 H 1.576 0.000 2 977 127 115 LYS HZ H 7.439 0.000 1 978 127 115 LYS C C 175.564 0.000 1 979 127 115 LYS CA C 57.252 0.130 1 980 127 115 LYS CB C 33.406 0.002 1 981 127 115 LYS N N 125.850 0.134 1 982 128 116 VAL H H 9.088 0.007 1 983 128 116 VAL HA H 4.436 0.003 1 984 128 116 VAL HB H 2.465 0.002 1 985 128 116 VAL HG1 H 0.909 0.013 . 986 128 116 VAL HG2 H 0.779 0.009 . 987 128 116 VAL C C 179.742 0.000 1 988 128 116 VAL CA C 61.751 0.098 1 989 128 116 VAL CB C 35.096 0.030 1 990 128 116 VAL CG1 C 20.333 0.224 2 991 128 116 VAL CG2 C 22.721 0.065 2 992 128 116 VAL N N 123.839 0.046 1 stop_ save_