data_19951 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments and secondary structure of apolipoprotein E C-terminal domain in complex with DHPC ; _BMRB_accession_number 19951 _BMRB_flat_file_name bmr19951.str _Entry_type original _Submission_date 2014-05-02 _Accession_date 2014-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lo Chi-Jen . . 2 Chen Yi-Chen . . 3 Chang Chi-Fon . . 4 Shiao Ming-Shi . . 5 Huang Hsien-bin . . 6 Lin Ta-Hsien . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 188 "13C chemical shifts" 306 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-05 original BMRB . stop_ _Original_release_date 2015-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignments and secondary structure of apolipoprotein E C-terminal domain in DHPC micelles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lo Chi-Jen . . 2 Chyan Chia-Lin . . 3 Chen Yi-Chen . . 4 Chang Chi-Fon . . 5 Huang Hsien-bin . . 6 Lin Ta-Hsien . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 190 _Year 2015 _Details . loop_ _Keyword 'apolipoprotein E' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name apoE(195-299) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apoE(195-299) $apoE(195-299) stop_ _System_molecular_weight 12155 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'the fragment 195-299 of human apolipoprotein E' save_ ######################## # Monomeric polymers # ######################## save_apoE(195-299) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apoE(195-299) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GSMVGSLAGQPLQERAQAWG ERLRARMEEMGSRTRDRLDE VKEQVAEVRAKLEEQAQQIR LQAEAFQARLKSWFEPLVED MQRQWAGLVEKVQAAVGTSA APVPSDNH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 192 GLY 2 193 SER 3 194 MET 4 195 VAL 5 196 GLY 6 197 SER 7 198 LEU 8 199 ALA 9 200 GLY 10 201 GLN 11 202 PRO 12 203 LEU 13 204 GLN 14 205 GLU 15 206 ARG 16 207 ALA 17 208 GLN 18 209 ALA 19 210 TRP 20 211 GLY 21 212 GLU 22 213 ARG 23 214 LEU 24 215 ARG 25 216 ALA 26 217 ARG 27 218 MET 28 219 GLU 29 220 GLU 30 221 MET 31 222 GLY 32 223 SER 33 224 ARG 34 225 THR 35 226 ARG 36 227 ASP 37 228 ARG 38 229 LEU 39 230 ASP 40 231 GLU 41 232 VAL 42 233 LYS 43 234 GLU 44 235 GLN 45 236 VAL 46 237 ALA 47 238 GLU 48 239 VAL 49 240 ARG 50 241 ALA 51 242 LYS 52 243 LEU 53 244 GLU 54 245 GLU 55 246 GLN 56 247 ALA 57 248 GLN 58 249 GLN 59 250 ILE 60 251 ARG 61 252 LEU 62 253 GLN 63 254 ALA 64 255 GLU 65 256 ALA 66 257 PHE 67 258 GLN 68 259 ALA 69 260 ARG 70 261 LEU 71 262 LYS 72 263 SER 73 264 TRP 74 265 PHE 75 266 GLU 76 267 PRO 77 268 LEU 78 269 VAL 79 270 GLU 80 271 ASP 81 272 MET 82 273 GLN 83 274 ARG 84 275 GLN 85 276 TRP 86 277 ALA 87 278 GLY 88 279 LEU 89 280 VAL 90 281 GLU 91 282 LYS 92 283 VAL 93 284 GLN 94 285 ALA 95 286 ALA 96 287 VAL 97 288 GLY 98 289 THR 99 290 SER 100 291 ALA 101 292 ALA 102 293 PRO 103 294 VAL 104 295 PRO 105 296 SER 106 297 ASP 107 298 ASN 108 299 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAG37412 "unnamed protein product [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 DBJ BAG72927 "apolipoprotein E [synthetic construct]" 100.00 317 97.22 98.15 9.59e-64 GB AAB59397 "apolipoprotein E [Homo sapiens]" 100.00 317 97.22 98.15 8.25e-64 GB AAB59518 "apolipoprotein E [Homo sapiens]" 100.00 317 97.22 98.15 1.02e-63 GB AAB59546 "preapolipoprotein E [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 GB AAD02505 "apolipoprotein E [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 GB AAG27089 "apolipoprotein-E [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 PRF 1506383A "apolipoprotein E mutant E3K" 100.00 317 97.22 98.15 8.43e-64 REF NP_000032 "apolipoprotein E isoform b precursor [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 REF NP_001289617 "apolipoprotein E isoform a precursor [Homo sapiens]" 100.00 343 97.22 98.15 6.05e-63 REF NP_001289618 "apolipoprotein E isoform b precursor [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 REF NP_001289619 "apolipoprotein E isoform b precursor [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 REF NP_001289620 "apolipoprotein E isoform b precursor [Homo sapiens]" 100.00 317 97.22 98.15 9.59e-64 SP P02649 "RecName: Full=Apolipoprotein E; Short=Apo-E; Flags: Precursor" 100.00 317 97.22 98.15 9.59e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $apoE(195-299) Human 9606 Eukaryota Metazoa Homo sapiens APOE 'the c-terminal domain of apolipoprotein E' 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 $apoE(195-299) 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $apoE(195-299) 1 mM '[U-13C; U-15N; U-2H]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 mM 'natural abundance' TSP 0.02 mM [U-2H] EDTA 0.5 mM 'natural abundance' 'dihexanoyl phosphatidylcholine (DHPC) micelles' . mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HBHA(CBCA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCA)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HN(CO)CACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_C(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_H(CCCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' save_ save_3D_HBHANH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCA)NH' _BMRB_pulse_sequence_accession_number . _Details 'TRSY-type experiment' 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' 50 . mM pH 6.5 . 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 TSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TSP H 1 'methylene protons' ppm 0 internal direct . . . 1 TSP N 15 'methyl protons' ppm 0 internal 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 '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CACB' '3D HBHA(CBCA)NH' '3D H(CCCO)NH' '3D C(CO)NH' 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 apoE(195-299) _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 1 195 4 VAL H H 8.074 0.01 1 2 195 4 VAL HA H 4.090 0.01 1 3 195 4 VAL HB H 2.058 0.01 1 4 195 4 VAL HG1 H 0.918 0.02 2 5 195 4 VAL HG2 H 0.918 0.02 2 6 195 4 VAL C C 176.616 0.10 1 7 195 4 VAL CA C 62.281 0.10 1 8 195 4 VAL CB C 31.659 0.10 1 9 195 4 VAL CG1 C 19.901 0.10 2 10 195 4 VAL CG2 C 19.901 0.10 2 11 195 4 VAL N N 120.999 0.10 1 12 196 5 GLY H H 8.341 0.01 1 13 196 5 GLY HA2 H 3.989 0.10 1 14 196 5 GLY HA3 H 3.989 0.10 1 15 196 5 GLY C C 174.299 0.10 1 16 196 5 GLY CA C 44.971 0.10 1 17 196 5 GLY N N 112.216 0.10 1 18 197 6 SER H H 8.068 0.01 1 19 197 6 SER HA H 4.437 0.10 1 20 197 6 SER HB2 H 3.850 0.02 2 21 197 6 SER HB3 H 3.850 0.02 2 22 197 6 SER C C 174.839 0.10 1 23 197 6 SER CA C 58.126 0.10 1 24 197 6 SER CB C 63.287 0.10 1 25 197 6 SER N N 115.778 0.10 1 26 198 7 LEU H H 8.212 0.01 1 27 198 7 LEU HA H 4.332 0.10 1 28 198 7 LEU HB2 H 1.622 0.02 2 29 198 7 LEU HB3 H 1.622 0.02 2 30 198 7 LEU HG H 1.622 0.02 1 31 198 7 LEU HD1 H 0.844 0.02 2 32 198 7 LEU HD2 H 0.844 0.02 2 33 198 7 LEU C C 177.048 0.10 1 34 198 7 LEU CA C 54.977 0.10 1 35 198 7 LEU CB C 41.271 0.10 1 36 198 7 LEU CG C 26.009 0.10 1 37 198 7 LEU CD1 C 22.542 0.10 2 38 198 7 LEU CD2 C 22.542 0.10 2 39 198 7 LEU N N 124.031 0.10 1 40 199 8 ALA H H 8.044 0.01 1 41 199 8 ALA HA H 4.278 0.10 1 42 199 8 ALA HB H 1.362 0.10 1 43 199 8 ALA C C 178.073 0.10 1 44 199 8 ALA CA C 52.294 0.10 1 45 199 8 ALA CB C 18.296 0.10 1 46 199 8 ALA N N 123.695 0.10 1 47 200 9 GLY H H 8.177 0.01 1 48 200 9 GLY HA2 H 3.927 0.10 1 49 200 9 GLY HA3 H 3.927 0.10 1 50 200 9 GLY C C 174.03 0.10 1 51 200 9 GLY CA C 44.802 0.10 1 52 200 9 GLY N N 107.734 0.10 1 53 201 10 GLN H H 8.064 0.01 1 54 201 10 GLN C C 174.29 0.10 1 55 201 10 GLN CA C 54.138 0.10 1 56 201 10 GLN N N 121.15 0.10 1 57 202 11 PRO HA H 4.434 0.10 1 58 202 11 PRO HB2 H 2.320 0.02 2 59 202 11 PRO HB3 H 2.320 0.02 2 60 202 11 PRO HG2 H 1.978 0.02 2 61 202 11 PRO HG3 H 1.978 0.02 2 62 202 11 PRO C C 177.629 0.10 1 63 202 11 PRO CA C 63.312 0.10 1 64 202 11 PRO CB C 31.117 0.10 1 65 202 11 PRO CG C 26.797 0.10 1 66 203 12 LEU H H 8.282 0.01 1 67 203 12 LEU HA H 4.134 0.10 1 68 203 12 LEU HB2 H 1.652 0.02 2 69 203 12 LEU HB3 H 1.652 0.02 2 70 203 12 LEU HG H 0.884 0.02 1 71 203 12 LEU C C 177.978 0.10 1 72 203 12 LEU CA C 56.342 0.10 1 73 203 12 LEU CB C 40.923 0.10 1 74 203 12 LEU CG C 26.346 0.10 1 75 203 12 LEU CD1 C 23.015 0.10 2 76 203 12 LEU CD2 C 23.015 0.10 2 77 203 12 LEU N N 122.2 0.10 1 78 204 13 GLN H H 8.404 0.01 1 79 204 13 GLN HA H 4.120 0.10 1 80 204 13 GLN HB2 H 2.085 0.02 2 81 204 13 GLN HB3 H 2.085 0.02 2 82 204 13 GLN HG2 H 2.389 0.02 2 83 204 13 GLN HG3 H 2.389 0.02 2 84 204 13 GLN C C 177.167 0.10 1 85 204 13 GLN CA C 57.331 0.10 1 86 204 13 GLN CB C 27.861 0.10 1 87 204 13 GLN CG C 33.121 0.10 1 88 204 13 GLN N N 119.551 0.10 1 89 205 14 GLU H H 8.058 0.01 1 90 205 14 GLU HA H 4.172 0.10 1 91 205 14 GLU HB2 H 2.039 0.02 2 92 205 14 GLU HB3 H 2.039 0.02 2 93 205 14 GLU HG2 H 2.249 0.02 2 94 205 14 GLU HG3 H 2.249 0.02 2 95 205 14 GLU C C 178.144 0.10 1 96 205 14 GLU CA C 57.578 0.10 1 97 205 14 GLU CB C 29.105 0.10 1 98 205 14 GLU CG C 35.721 0.10 1 99 205 14 GLU N N 120.643 0.10 1 100 206 15 ARG H H 8.021 0.01 1 101 206 15 ARG HA H 4.172 0.10 1 102 206 15 ARG HB2 H 1.731 0.02 2 103 206 15 ARG HB3 H 1.731 0.02 2 104 206 15 ARG HD2 H 3.166 0.02 2 105 206 15 ARG HD3 H 3.166 0.02 2 106 206 15 ARG C C 177.398 0.10 1 107 206 15 ARG CA C 57.154 0.10 1 108 206 15 ARG CB C 29.34 0.10 1 109 206 15 ARG CG C 26.137 0.10 1 110 206 15 ARG CD C 42.825 0.10 1 111 206 15 ARG N N 121.024 0.10 1 112 207 16 ALA H H 8.28 0.01 1 113 207 16 ALA HA H 4.116 0.10 1 114 207 16 ALA HB H 1.399 0.10 1 115 207 16 ALA C C 178.762 0.10 1 116 207 16 ALA CA C 53.594 0.10 1 117 207 16 ALA CB C 17.798 0.10 1 118 207 16 ALA N N 122.906 0.10 1 119 208 17 GLN H H 8.079 0.01 1 120 208 17 GLN HA H 4.136 0.02 1 121 208 17 GLN HB2 H 2.084 0.02 2 122 208 17 GLN HB3 H 2.084 0.02 2 123 208 17 GLN C C 177.441 0.10 1 124 208 17 GLN CA C 57.252 0.10 1 125 208 17 GLN CB C 27.937 0.10 1 126 208 17 GLN N N 118.496 0.10 1 127 209 18 ALA H H 8.009 0.01 1 128 209 18 ALA C C 179.731 0.10 1 129 209 18 ALA CA C 53.409 0.10 1 130 209 18 ALA CB C 17.746 0.10 1 131 209 18 ALA N N 123.644 0.10 1 132 210 19 TRP H H 8.29 0.01 1 133 210 19 TRP C C 178.462 0.10 1 134 210 19 TRP CA C 59.752 0.10 1 135 210 19 TRP CB C 28.319 0.10 1 136 210 19 TRP N N 120.618 0.10 1 137 211 20 GLY H H 8.512 0.01 1 138 211 20 GLY C C 175.649 0.10 1 139 211 20 GLY CA C 46.81 0.10 1 140 211 20 GLY N N 107.569 0.10 1 141 212 21 GLU H H 7.88 0.01 1 142 212 21 GLU C C 179.154 0.10 1 143 212 21 GLU CA C 58.442 0.10 1 144 212 21 GLU CB C 28.712 0.10 1 145 212 21 GLU N N 121.442 0.10 1 146 213 22 ARG H H 7.912 0.01 1 147 213 22 ARG C C 178.852 0.10 1 148 213 22 ARG CA C 58.274 0.10 1 149 213 22 ARG CB C 29.011 0.10 1 150 213 22 ARG N N 120.321 0.10 1 151 214 23 LEU H H 8.084 0.01 1 152 214 23 LEU C C 178.379 0.10 1 153 214 23 LEU CA C 57.326 0.10 1 154 214 23 LEU CB C 40.522 0.10 1 155 214 23 LEU N N 120.748 0.10 1 156 215 24 ARG H H 8.104 0.01 1 157 215 24 ARG C C 178.288 0.10 1 158 215 24 ARG CA C 59.152 0.10 1 159 215 24 ARG CB C 28.963 0.10 1 160 215 24 ARG N N 119.524 0.10 1 161 216 25 ALA H H 7.918 0.01 1 162 216 25 ALA C C 180.32 0.10 1 163 216 25 ALA CA C 54.325 0.10 1 164 216 25 ALA CB C 17.306 0.10 1 165 216 25 ALA N N 121.132 0.10 1 166 217 26 ARG H H 7.887 0.01 1 167 217 26 ARG C C 178.745 0.10 1 168 217 26 ARG CA C 57.257 0.10 1 169 217 26 ARG CB C 28.9 0.10 1 170 217 26 ARG N N 118.397 0.10 1 171 218 27 MET H H 8.239 0.01 1 172 218 27 MET C C 178.447 0.10 1 173 218 27 MET CA C 57.806 0.10 1 174 218 27 MET CB C 31.655 0.10 1 175 218 27 MET N N 118.976 0.10 1 176 219 28 GLU H H 8.221 0.01 1 177 219 28 GLU C C 178.732 0.10 1 178 219 28 GLU CA C 58.358 0.10 1 179 219 28 GLU CB C 28.631 0.10 1 180 219 28 GLU N N 120.228 0.10 1 181 220 29 GLU H H 7.897 0.01 1 182 220 29 GLU C C 178.268 0.10 1 183 220 29 GLU CA C 57.866 0.10 1 184 220 29 GLU CB C 29.074 0.10 1 185 220 29 GLU N N 120.242 0.10 1 186 221 30 MET H H 8.002 0.01 1 187 221 30 MET C C 178.116 0.10 1 188 221 30 MET CA C 57.113 0.10 1 189 221 30 MET CB C 32.091 0.10 1 190 221 30 MET N N 118.828 0.10 1 191 222 31 GLY H H 8.247 0.01 1 192 222 31 GLY C C 174.854 0.10 1 193 222 31 GLY CA C 45.818 0.10 1 194 222 31 GLY N N 108.369 0.10 1 195 223 32 SER H H 8.11 0.01 1 196 223 32 SER C C 175.435 0.10 1 197 223 32 SER CA C 59.484 0.10 1 198 223 32 SER CB C 62.83 0.10 1 199 223 32 SER N N 116.759 0.10 1 200 224 33 ARG H H 8.148 0.01 1 201 224 33 ARG C C 177.528 0.10 1 202 224 33 ARG CA C 56.795 0.10 1 203 224 33 ARG CB C 29.518 0.10 1 204 224 33 ARG N N 121.751 0.10 1 205 225 34 THR H H 7.959 0.01 1 206 225 34 THR C C 175.136 0.10 1 207 225 34 THR CA C 63.539 0.10 1 208 225 34 THR CB C 68.625 0.10 1 209 225 34 THR N N 114.979 0.10 1 210 226 35 ARG H H 8.107 0.01 1 211 226 35 ARG C C 176.937 0.10 1 212 226 35 ARG CA C 57.426 0.10 1 213 226 35 ARG CB C 29.526 0.10 1 214 226 35 ARG N N 122.515 0.10 1 215 227 36 ASP H H 8.267 0.01 1 216 227 36 ASP C C 177.535 0.10 1 217 227 36 ASP CA C 55.26 0.10 1 218 227 36 ASP N N 120.553 0.10 1 219 228 37 ARG H H 8.068 0.01 1 220 228 37 ARG C C 177.874 0.10 1 221 228 37 ARG CA C 56.847 0.10 1 222 228 37 ARG CB C 29.178 0.10 1 223 228 37 ARG N N 120.521 0.10 1 224 229 38 LEU H H 8.2 0.01 1 225 229 38 LEU C C 178.469 0.10 1 226 229 38 LEU CA C 56.86 0.10 1 227 229 38 LEU CB C 40.525 0.10 1 228 229 38 LEU N N 120.89 0.10 1 229 230 39 ASP H H 8.174 0.01 1 230 230 39 ASP C C 178.251 0.10 1 231 230 39 ASP CA C 56.593 0.10 1 232 230 39 ASP CB C 39.804 0.10 1 233 230 39 ASP N N 119.723 0.10 1 234 231 40 GLU H H 7.864 0.01 1 235 231 40 GLU C C 178.739 0.10 1 236 231 40 GLU CA C 58.33 0.10 1 237 231 40 GLU CB C 29.186 0.10 1 238 231 40 GLU N N 120.225 0.10 1 239 232 41 VAL H H 7.916 0.01 1 240 232 41 VAL C C 177.532 0.10 1 241 232 41 VAL CA C 64.585 0.10 1 242 232 41 VAL CB C 30.438 0.10 1 243 232 41 VAL N N 119.524 0.10 1 244 233 42 LYS H H 8.178 0.01 1 245 233 42 LYS C C 178.907 0.10 1 246 233 42 LYS CA C 59.4 0.10 1 247 233 42 LYS CB C 31.452 0.10 1 248 233 42 LYS N N 121.008 0.10 1 249 234 43 GLU H H 8.026 0.01 1 250 234 43 GLU C C 178.592 0.10 1 251 234 43 GLU CA C 58.295 0.10 1 252 234 43 GLU CB C 28.375 0.10 1 253 234 43 GLU N N 119.88 0.10 1 254 235 44 GLN H H 8.029 0.01 1 255 235 44 GLN C C 178.727 0.10 1 256 235 44 GLN CA C 58.126 0.10 1 257 235 44 GLN CB C 27.837 0.10 1 258 235 44 GLN N N 120.388 0.10 1 259 236 45 VAL H H 8.349 0.01 1 260 236 45 VAL C C 177.25 0.10 1 261 236 45 VAL CA C 65.589 0.10 1 262 236 45 VAL CB C 30.897 0.10 1 263 236 45 VAL N N 119.564 0.10 1 264 237 46 ALA H H 7.966 0.01 1 265 237 46 ALA C C 180.516 0.10 1 266 237 46 ALA CA C 54.646 0.10 1 267 237 46 ALA CB C 17.245 0.10 1 268 237 46 ALA N N 122.715 0.10 1 269 238 47 GLU H H 7.974 0.01 1 270 238 47 GLU C C 178.887 0.10 1 271 238 47 GLU CA C 58.622 0.10 1 272 238 47 GLU N N 119.67 0.10 1 273 239 48 VAL C C 177.789 0.10 1 274 239 48 VAL CA C 65.609 0.10 1 275 239 48 VAL CB C 30.689 0.10 1 276 240 49 ARG H H 8.408 0.01 1 277 240 49 ARG C C 177.997 0.10 1 278 240 49 ARG CA C 59.511 0.10 1 279 240 49 ARG CB C 29.02 0.10 1 280 240 49 ARG N N 120.23 0.10 1 281 241 50 ALA H H 7.969 0.01 1 282 241 50 ALA C C 180.715 0.10 1 283 241 50 ALA CA C 54.537 0.10 1 284 241 50 ALA CB C 17.362 0.10 1 285 241 50 ALA N N 120.932 0.10 1 286 242 51 LYS H H 7.922 0.01 1 287 242 51 LYS C C 179.468 0.10 1 288 242 51 LYS CA C 58.187 0.10 1 289 242 51 LYS N N 119.511 0.10 1 290 243 52 LEU C C 179.089 0.10 1 291 243 52 LEU CA C 57.55 0.10 1 292 243 52 LEU CB C 40.739 0.10 1 293 244 53 GLU H H 8.318 0.01 1 294 244 53 GLU C C 179.294 0.10 1 295 244 53 GLU CA C 59.124 0.10 1 296 244 53 GLU CB C 28.408 0.10 1 297 244 53 GLU N N 119.537 0.10 1 298 245 54 GLU H H 7.97 0.01 1 299 245 54 GLU C C 179.27 0.10 1 300 245 54 GLU CA C 58.844 0.10 1 301 245 54 GLU CB C 28.774 0.10 1 302 245 54 GLU N N 120.464 0.10 1 303 246 55 GLN H H 8.077 0.01 1 304 246 55 GLN C C 178.318 0.10 1 305 246 55 GLN CA C 57.733 0.10 1 306 246 55 GLN CB C 27.621 0.10 1 307 246 55 GLN N N 119.015 0.10 1 308 247 56 ALA H H 8.375 0.01 1 309 247 56 ALA C C 179.537 0.10 1 310 247 56 ALA CA C 54.941 0.10 1 311 247 56 ALA CB C 17.424 0.10 1 312 247 56 ALA N N 122.056 0.10 1 313 248 57 GLN H H 8.018 0.01 1 314 248 57 GLN C C 178.242 0.10 1 315 248 57 GLN CA C 58.153 0.10 1 316 248 57 GLN CB C 27.279 0.10 1 317 248 57 GLN N N 117.415 0.10 1 318 249 58 GLN H H 7.904 0.01 1 319 249 58 GLN C C 178.889 0.10 1 320 249 58 GLN CA C 58.287 0.10 1 321 249 58 GLN N N 118.723 0.10 1 322 250 59 ILE H H 8.034 0.01 1 323 250 59 ILE C C 178.57 0.10 1 324 250 59 ILE CA C 64.194 0.10 1 325 250 59 ILE N N 120.011 0.10 1 326 252 61 LEU C C 180.426 0.10 1 327 252 61 LEU CA C 57.352 0.10 1 328 253 62 GLN H H 8.066 0.01 1 329 253 62 GLN C C 178.586 0.10 1 330 253 62 GLN CA C 57.777 0.10 1 331 253 62 GLN CB C 27.803 0.10 1 332 253 62 GLN N N 119.829 0.10 1 333 254 63 ALA H H 8.512 0.01 1 334 254 63 ALA C C 179.808 0.10 1 335 254 63 ALA CA C 55.12 0.10 1 336 254 63 ALA CB C 17.301 0.10 1 337 254 63 ALA N N 123.775 0.10 1 338 255 64 GLU H H 8.423 0.01 1 339 255 64 GLU C C 179.511 0.10 1 340 255 64 GLU CA C 59.176 0.10 1 341 255 64 GLU N N 119.011 0.10 1 342 256 65 ALA H H 8.024 0.01 1 343 256 65 ALA C C 180.409 0.10 1 344 256 65 ALA CA C 54.391 0.10 1 345 256 65 ALA CB C 17.101 0.10 1 346 256 65 ALA N N 123.155 0.10 1 347 257 66 PHE H H 8.267 0.01 1 348 257 66 PHE C C 177.222 0.10 1 349 257 66 PHE CA C 60.507 0.10 1 350 257 66 PHE CB C 38.413 0.10 1 351 257 66 PHE N N 120.133 0.10 1 352 258 67 GLN H H 8.334 0.01 1 353 258 67 GLN C C 177.857 0.10 1 354 258 67 GLN CA C 59.294 0.10 1 355 258 67 GLN N N 118.761 0.10 1 356 259 68 ALA H H 7.965 0.01 1 357 259 68 ALA C C 180.699 0.10 1 358 259 68 ALA CA C 54.564 0.10 1 359 259 68 ALA N N 121.029 0.10 1 360 261 70 LEU C C 178.75 0.10 1 361 261 70 LEU CA C 57.618 0.10 1 362 261 70 LEU CB C 40.742 0.10 1 363 262 71 LYS H H 8.119 0.01 1 364 262 71 LYS C C 178.507 0.10 1 365 262 71 LYS CA C 59.837 0.10 1 366 262 71 LYS CB C 31.627 0.10 1 367 262 71 LYS N N 118.851 0.10 1 368 263 72 SER H H 7.856 0.01 1 369 263 72 SER C C 175.754 0.10 1 370 263 72 SER CA C 60.734 0.10 1 371 263 72 SER CB C 62.582 0.10 1 372 263 72 SER N N 113.133 0.10 1 373 264 73 TRP H H 7.767 0.01 1 374 264 73 TRP C C 176.957 0.10 1 375 264 73 TRP CA C 58.865 0.10 1 376 264 73 TRP CB C 28.627 0.10 1 377 264 73 TRP N N 121.477 0.10 1 378 265 74 PHE H H 8.172 0.01 1 379 265 74 PHE C C 176.825 0.10 1 380 265 74 PHE CA C 59.77 0.10 1 381 265 74 PHE CB C 40.033 0.10 1 382 265 74 PHE N N 116.134 0.10 1 383 266 75 GLU H H 8.204 0.01 1 384 266 75 GLU C C 175.807 0.10 1 385 266 75 GLU CA C 61.17 0.10 1 386 266 75 GLU N N 119.537 0.10 1 387 268 77 LEU C C 178.921 0.10 1 388 268 77 LEU CA C 56.982 0.10 1 389 268 77 LEU CB C 40.784 0.10 1 390 269 78 VAL H H 7.809 0.01 1 391 269 78 VAL C C 178.01 0.10 1 392 269 78 VAL CA C 65.721 0.10 1 393 269 78 VAL CB C 30.668 0.10 1 394 269 78 VAL N N 119.259 0.10 1 395 270 79 GLU H H 8.014 0.01 1 396 270 79 GLU C C 179.161 0.10 1 397 270 79 GLU CA C 59.013 0.10 1 398 270 79 GLU CB C 28.614 0.10 1 399 270 79 GLU N N 120.282 0.10 1 400 271 80 ASP H H 7.941 0.01 1 401 271 80 ASP C C 178.796 0.10 1 402 271 80 ASP CA C 56.965 0.10 1 403 271 80 ASP CB C 40.62 0.10 1 404 271 80 ASP N N 119.749 0.10 1 405 272 81 MET H H 8.225 0.01 1 406 272 81 MET C C 178.328 0.10 1 407 272 81 MET CA C 58.815 0.10 1 408 272 81 MET CB C 32.017 0.10 1 409 272 81 MET N N 119.484 0.10 1 410 273 82 GLN H H 8.376 0.01 1 411 273 82 GLN C C 178.911 0.10 1 412 273 82 GLN CA C 59.089 0.10 1 413 273 82 GLN CB C 27.905 0.10 1 414 273 82 GLN N N 118.323 0.10 1 415 274 83 ARG H H 7.996 0.01 1 416 274 83 ARG C C 179.692 0.10 1 417 274 83 ARG CA C 58.933 0.10 1 418 274 83 ARG CB C 29.121 0.10 1 419 274 83 ARG N N 120.394 0.10 1 420 275 84 GLN H H 8.308 0.01 1 421 275 84 GLN C C 178.946 0.10 1 422 275 84 GLN CA C 58.241 0.10 1 423 275 84 GLN CB C 27.988 0.10 1 424 275 84 GLN N N 119.696 0.10 1 425 276 85 TRP H H 8.516 0.01 1 426 276 85 TRP C C 176.718 0.10 1 427 276 85 TRP CA C 59.321 0.10 1 428 276 85 TRP CB C 28.931 0.10 1 429 276 85 TRP N N 121.292 0.10 1 430 277 86 ALA H H 8.158 0.01 1 431 277 86 ALA C C 180.77 0.10 1 432 277 86 ALA CA C 54.679 0.10 1 433 277 86 ALA CB C 17.171 0.10 1 434 277 86 ALA N N 120.213 0.10 1 435 278 87 GLY H H 7.962 0.01 1 436 278 87 GLY C C 175.933 0.10 1 437 278 87 GLY CA C 46.145 0.10 1 438 278 87 GLY N N 105.092 0.10 1 439 279 88 LEU H H 7.735 0.01 1 440 279 88 LEU C C 178.351 0.10 1 441 279 88 LEU CA C 57.378 0.10 1 442 279 88 LEU CB C 40.556 0.10 1 443 279 88 LEU N N 124.351 0.10 1 444 280 89 VAL H H 7.988 0.01 1 445 280 89 VAL C C 178.006 0.10 1 446 280 89 VAL CA C 66.117 0.10 1 447 280 89 VAL CB C 30.554 0.10 1 448 280 89 VAL N N 118.903 0.10 1 449 281 90 GLU H H 7.784 0.01 1 450 281 90 GLU C C 179.14 0.10 1 451 281 90 GLU CA C 58.792 0.10 1 452 281 90 GLU CB C 28.778 0.10 1 453 281 90 GLU N N 118.86 0.10 1 454 282 91 LYS H H 7.668 0.01 1 455 282 91 LYS C C 179.307 0.10 1 456 282 91 LYS CA C 58.52 0.10 1 457 282 91 LYS CB C 31.558 0.10 1 458 282 91 LYS N N 117.746 0.10 1 459 283 92 VAL H H 8.165 0.01 1 460 283 92 VAL C C 177.504 0.10 1 461 283 92 VAL CA C 65.534 0.10 1 462 283 92 VAL CB C 30.647 0.10 1 463 283 92 VAL N N 120.082 0.10 1 464 284 93 GLN H H 8.353 0.01 1 465 284 93 GLN C C 178.275 0.10 1 466 284 93 GLN CA C 58.197 0.10 1 467 284 93 GLN CB C 27.712 0.10 1 468 284 93 GLN N N 118.885 0.10 1 469 285 94 ALA H H 7.83 0.01 1 470 285 94 ALA C C 178.96 0.10 1 471 285 94 ALA CA C 53.453 0.10 1 472 285 94 ALA CB C 17.534 0.10 1 473 285 94 ALA N N 121.21 0.10 1 474 286 95 ALA H H 7.714 0.01 1 475 286 95 ALA HA H 4.231 0.02 1 476 286 95 ALA HB H 1.483 0.02 1 477 286 95 ALA C C 178.892 0.10 1 478 286 95 ALA CA C 53.371 0.10 1 479 286 95 ALA CB C 18.318 0.10 1 480 286 95 ALA N N 120.917 0.10 1 481 287 96 VAL H H 7.843 0.01 1 482 287 96 VAL HA H 4.120 0.10 1 483 287 96 VAL HB H 2.222 0.10 1 484 287 96 VAL HG1 H 0.950 0.02 2 485 287 96 VAL HG2 H 0.950 0.02 2 486 287 96 VAL C C 177.007 0.10 1 487 287 96 VAL CA C 62.536 0.10 1 488 287 96 VAL CB C 31.464 0.10 1 489 287 96 VAL CG1 C 20.042 0.10 2 490 287 96 VAL CG2 C 20.042 0.10 2 491 287 96 VAL N N 114.508 0.10 1 492 288 97 GLY H H 7.956 0.01 1 493 288 97 GLY HA2 H 4.035 0.10 1 494 288 97 GLY HA3 H 4.035 0.10 1 495 288 97 GLY C C 174.545 0.10 1 496 288 97 GLY CA C 45.183 0.10 1 497 288 97 GLY N N 109.662 0.10 1 498 289 98 THR H H 7.917 0.01 1 499 289 98 THR HA H 4.274 0.02 1 500 289 98 THR HB H 4.274 0.02 1 501 289 98 THR HG2 H 1.203 0.10 1 502 289 98 THR C C 174.82 0.10 1 503 289 98 THR CA C 61.57 0.10 1 504 289 98 THR CB C 69.211 0.10 1 505 289 98 THR CG2 C 21.400 0.10 1 506 289 98 THR N N 113.447 0.10 1 507 290 99 SER H H 8.166 0.01 1 508 290 99 SER HA H 4.444 0.10 1 509 290 99 SER HB2 H 3.846 0.02 2 510 290 99 SER HB3 H 3.846 0.02 2 511 290 99 SER C C 174.023 0.10 1 512 290 99 SER CA C 58.055 0.10 1 513 290 99 SER CB C 63.241 0.10 1 514 290 99 SER N N 118.123 0.10 1 515 291 100 ALA H H 8.136 0.01 1 516 291 100 ALA HA H 4.333 0.02 1 517 291 100 ALA HB H 1.349 0.02 1 518 291 100 ALA C C 176.874 0.10 1 519 291 100 ALA CA C 51.705 0.10 1 520 291 100 ALA CB C 18.595 0.10 1 521 291 100 ALA N N 125.95 0.10 1 522 292 101 ALA H H 8.048 0.01 1 523 292 101 ALA HA H 4.555 0.02 1 524 292 101 ALA HB H 1.335 0.02 1 525 292 101 ALA C C 175.462 0.10 1 526 292 101 ALA CA C 49.937 0.10 1 527 292 101 ALA N N 124.838 0.10 1 528 293 102 PRO HA H 4.444 0.10 1 529 293 102 PRO HB2 H 2.227 0.02 2 530 293 102 PRO HB3 H 2.227 0.02 2 531 293 102 PRO HG2 H 1.919 0.02 2 532 293 102 PRO HG3 H 1.919 0.02 2 533 293 102 PRO HD2 H 3.700 0.02 2 534 293 102 PRO HD3 H 3.700 0.02 2 535 293 102 PRO C C 176.748 0.10 1 536 293 102 PRO CA C 62.472 0.10 1 537 293 102 PRO CB C 30.944 0.10 1 538 293 102 PRO CG C 26.512 0.10 1 539 293 102 PRO CD C 49.828 0.10 1 540 294 103 VAL H H 8.1 0.01 1 541 294 103 VAL HA H 4.232 0.01 1 542 294 103 VAL HB H 2.098 0.01 1 543 294 103 VAL C C 176.886 0.10 1 544 294 103 VAL CA C 59.318 0.10 1 545 294 103 VAL N N 121.73 0.10 1 546 295 104 PRO HA H 4.419 0.10 1 547 295 104 PRO HB2 H 2.305 0.02 2 548 295 104 PRO HB3 H 2.305 0.02 2 549 295 104 PRO HG2 H 1.968 0.02 2 550 295 104 PRO HG3 H 1.968 0.02 2 551 295 104 PRO HD2 H 3.747 0.02 2 552 295 104 PRO HD3 H 3.747 0.02 2 553 295 104 PRO C C 177.006 0.10 1 554 295 104 PRO CA C 62.968 0.10 1 555 295 104 PRO CB C 31.287 0.10 1 556 295 104 PRO CG C 26.446 0.10 1 557 295 104 PRO CD C 50.289 0.10 1 558 296 105 SER H H 8.255 0.01 1 559 296 105 SER HA H 4.420 0.10 1 560 296 105 SER HB2 H 3.843 0.02 2 561 296 105 SER HB3 H 3.843 0.02 2 562 296 105 SER C C 174.32 0.10 1 563 296 105 SER CA C 57.839 0.10 1 564 296 105 SER CB C 63.32 0.10 1 565 296 105 SER N N 116.06 0.10 1 566 297 106 ASP H H 8.242 0.01 1 567 297 106 ASP HA H 4.622 0.10 1 568 297 106 ASP HB2 H 2.637 0.02 2 569 297 106 ASP HB3 H 2.637 0.02 2 570 297 106 ASP C C 175.752 0.10 1 571 297 106 ASP CA C 53.839 0.10 1 572 297 106 ASP CB C 40.528 0.10 1 573 297 106 ASP N N 122.335 0.10 1 574 298 107 ASN H H 8.193 0.01 1 575 298 107 ASN HA H 4.668 0.10 1 576 298 107 ASN HB2 H 2.726 0.02 2 577 298 107 ASN HB3 H 2.726 0.02 2 578 298 107 ASN C C 174.181 0.10 1 579 298 107 ASN CA C 53.02 0.10 1 580 298 107 ASN CB C 38.232 0.10 1 581 298 107 ASN N N 119.286 0.10 1 582 299 108 HIS H H 7.898 0.01 1 583 299 108 HIS HA H 4.433 0.01 1 584 299 108 HIS HB2 H 3.191 0.01 2 585 299 108 HIS HB3 H 3.191 0.01 2 586 299 108 HIS C C 178.775 0.10 1 587 299 108 HIS CA C 56.814 0.10 1 588 299 108 HIS N N 124.09 0.10 1 stop_ save_