data_34290 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hybrid structure of the pRN1 helix bundle domain in complex with DNA and 2 ATP molecules ; _BMRB_accession_number 34290 _BMRB_flat_file_name bmr34290.str _Entry_type original _Submission_date 2018-06-21 _Accession_date 2018-06-21 _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 Boudet J. . . 2 Wiegand T. . . 3 Meier B. H. . 4 Lipps G. . . 5 Allain F. H.-T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 720 "13C chemical shifts" 376 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-29 update BMRB 'update entry citation' 2018-12-19 original author 'original release' stop_ _Original_release_date 2018-09-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Small Helical Bundle Prepares Primer Synthesis by Binding Two Nucleotides that Enhance Sequence-Specific Recognition of the DNA Template ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30595448 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boudet J. . . 2 Devillier J. C. . 3 Wiegand T. . . 4 Salmon L. . . 5 Meier B. H. . 6 Lipps G. . . 7 Allain F. H.-T. . stop_ _Journal_abbreviation Cell _Journal_volume 176 _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 154 _Page_last 166 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'functional pRN1 primase/DNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'ATP, 1' $entity_ATP 'ATP, 2' $entity_ATP 'MG, 1' $entity_MG 'MG, 2' $entity_MG stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 2706.785 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; CTGTGCTCA ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DT 3 DG 4 DT 5 DG 6 DC 7 DT 8 DC 9 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 13528.738 _Mol_thiol_state 'all disulfide bound' _Details 'The first stage of the hybrid structure determination includes structural data from the helix bundle domain quaternary structure' _Residue_count 115 _Mol_residue_sequence ; TVVEFEELRKELVKRDSGKP VEKIKEEICTKSPPKLIKEI ICENKTYADVNIDRSRGDWH VILYLMKHGVTDPDKILELL PRDSKAKENEKWNTQKYFVI TLSKAWSVVKKYLEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 256 THR 2 257 VAL 3 258 VAL 4 259 GLU 5 260 PHE 6 261 GLU 7 262 GLU 8 263 LEU 9 264 ARG 10 265 LYS 11 266 GLU 12 267 LEU 13 268 VAL 14 269 LYS 15 270 ARG 16 271 ASP 17 272 SER 18 273 GLY 19 274 LYS 20 275 PRO 21 276 VAL 22 277 GLU 23 278 LYS 24 279 ILE 25 280 LYS 26 281 GLU 27 282 GLU 28 283 ILE 29 284 CYS 30 285 THR 31 286 LYS 32 287 SER 33 288 PRO 34 289 PRO 35 290 LYS 36 291 LEU 37 292 ILE 38 293 LYS 39 294 GLU 40 295 ILE 41 296 ILE 42 297 CYS 43 298 GLU 44 299 ASN 45 300 LYS 46 301 THR 47 302 TYR 48 303 ALA 49 304 ASP 50 305 VAL 51 306 ASN 52 307 ILE 53 308 ASP 54 309 ARG 55 310 SER 56 311 ARG 57 312 GLY 58 313 ASP 59 314 TRP 60 315 HIS 61 316 VAL 62 317 ILE 63 318 LEU 64 319 TYR 65 320 LEU 66 321 MET 67 322 LYS 68 323 HIS 69 324 GLY 70 325 VAL 71 326 THR 72 327 ASP 73 328 PRO 74 329 ASP 75 330 LYS 76 331 ILE 77 332 LEU 78 333 GLU 79 334 LEU 80 335 LEU 81 336 PRO 82 337 ARG 83 338 ASP 84 339 SER 85 340 LYS 86 341 ALA 87 342 LYS 88 343 GLU 89 344 ASN 90 345 GLU 91 346 LYS 92 347 TRP 93 348 ASN 94 349 THR 95 350 GLN 96 351 LYS 97 352 TYR 98 353 PHE 99 354 VAL 100 355 ILE 101 356 THR 102 357 LEU 103 358 SER 104 359 LYS 105 360 ALA 106 361 TRP 107 362 SER 108 363 VAL 109 364 VAL 110 365 LYS 111 366 LYS 112 367 TYR 113 368 LEU 114 369 GLU 115 370 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ATP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ATP (ADENOSINE-5'-TRIPHOSPHATE)" _BMRB_code ATP _PDB_code ATP _Molecular_mass 507.181 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_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_1 'Sulfolobus islandicus' 43080 Archaea . Sulfolobus islandicus $entity_2 'Sulfolobus islandicus' 43080 Archaea . Sulfolobus islandicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'chemical synthesis' . . . . . . $entity_2 'recombinant technology' . . . . plasmid pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10 mM magnesium, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_1 1.0 mM 'natural abundance' $entity_ATP 4.0 mM 'natural abundance' magnesium 10 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details ; 0.7 mM [U-100% 13C] pRN1 helix bundle domain in complex with DNA and ATP, 0.7 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 0.7 mM '[U-100% 13C]' $entity_1 0.7 mM 'natural abundance' $entity_ATP 4.0 mM 'natural abundance' magnesium 10.0 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 15N] pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.0 mM '[U-99% 15N]' $entity_1 1.0 mM 'natural abundance' $entity_ATP 4.0 mM 'natural abundance' magnesium 10.0 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM pRN1 the helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' $entity_ATP 4.0 mM 'natural abundance' magnesium 10.0 mM 'natural abundance' $entity_2 1.0 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solid _Details ; 4.0 mM [U-99% 13C; U-99% 15N] functional-pRN1-primase, 4.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 10.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4.0 mM 'natural abundance' $entity_ATP 10.0 mM 'natural abundance' magnesium 10.0 mM 'natural abundance' $entity_2 4.0 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10.0 mM magnesium, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.0 mM 'natural abundance' $entity_1 1.0 mM 'natural abundance' $entity_ATP 4.0 mM 'natural abundance' magnesium 10.0 mM 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-100% 13C] pRN1 helix bundle domain in complex with DNA and ATP, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 4.0 mM ADENOSINE-5'-TRIPHOSPHATE, 10 mM magnesium, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.0 mM '[U-100% 13C]' $entity_1 1.0 mM 'natural abundance' $entity_ATP 4.0 mM 'natural abundance' magnesium 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Jung and Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_7 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 850 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_4 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_6 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_9 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_9 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_7 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_aliphatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_5 save_ save_2D-F1fF2f-NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-F1fF2f-NOESY _Sample_label $sample_5 save_ save_2D-F2f-NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-F2f-NOESY _Sample_label $sample_5 save_ save_3D-13C-aliphatic-HfilteredHedited-NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-aliphatic-HfilteredHedited-NOESY _Sample_label $sample_5 save_ save_3D-13C-aliphatic-HfilteredHedited-NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-aliphatic-HfilteredHedited-NOESY _Sample_label $sample_5 save_ save_3D-13C-aromatic-HfilteredHedited-NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-aromatic-HfilteredHedited-NOESY _Sample_label $sample_10 save_ save_3D-13C-aromatic-HfilteredHedited-NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13C-aromatic-HfilteredHedited-NOESY _Sample_label $sample_10 save_ save_2D-imino-NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-imino-NOESY _Sample_label $sample_7 save_ save_2D-natural-abundance-Chsqc_26 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-natural-abundance-Chsqc _Sample_label $sample_7 save_ save_DARR_27 _Saveframe_category NMR_applied_experiment _Experiment_name DARR _Sample_label $sample_8 save_ save_NCX(R)_28 _Saveframe_category NMR_applied_experiment _Experiment_name NCX(R) _Sample_label $sample_8 save_ save_NCX(W)_29 _Saveframe_category NMR_applied_experiment _Experiment_name NCX(W) _Sample_label $sample_8 save_ save_CHHP_30 _Saveframe_category NMR_applied_experiment _Experiment_name CHHP _Sample_label $sample_8 save_ save_NHHP_31 _Saveframe_category NMR_applied_experiment _Experiment_name NHHP _Sample_label $sample_8 save_ save_31P_CPMAS_32 _Saveframe_category NMR_applied_experiment _Experiment_name '31P CPMAS' _Sample_label $sample_8 save_ save_31P-31P-DARR_33 _Saveframe_category NMR_applied_experiment _Experiment_name 31P-31P-DARR _Sample_label $sample_8 save_ save_31P_CPMAS_34 _Saveframe_category NMR_applied_experiment _Experiment_name '31P CPMAS' _Sample_label $sample_8 save_ save_2D_1H-15N_HSQC_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_36 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 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' 60 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 5.0 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 7.0 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 internal direct . . . 1.0 water H 1 protons ppm 4.7 internal direct . . . . water N 15 protons ppm 4.7 internal direct . . . . 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' 2D-F1fF2f-NOESY 2D-F2f-NOESY 3D-13C-aliphatic-HfilteredHedited-NOESY 3D-13C-aromatic-HfilteredHedited-NOESY 2D-imino-NOESY 2D-natural-abundance-Chsqc DARR NCX(R) NCX(W) CHHP NHHP '31P CPMAS' 31P-31P-DARR '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_4 $sample_5 $sample_6 $sample_9 $sample_7 $sample_10 $sample_8 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 DC H1' H 6.056 0.000 . 2 1 1 DC H2' H 2.427 0.000 . 3 1 1 DC H2'' H 2.143 0.000 . 4 1 1 DC H3' H 4.606 0.000 . 5 1 1 DC H4' H 4.047 0.000 . 6 1 1 DC H5 H 5.841 0.000 . 7 1 1 DC H5' H 3.695 0.000 . 8 1 1 DC H5'' H 3.662 0.000 . 9 1 1 DC H6 H 7.651 0.000 . 10 2 2 DT H1' H 6.009 0.000 . 11 2 2 DT H2' H 2.239 0.000 . 12 2 2 DT H2'' H 1.874 0.000 . 13 2 2 DT H3' H 4.605 0.000 . 14 2 2 DT H4' H 4.038 0.000 . 15 2 2 DT H5' H 3.830 0.000 . 16 2 2 DT H5'' H 3.830 0.000 . 17 2 2 DT H6 H 7.377 0.000 . 18 2 2 DT H71 H 1.753 0.000 . 19 2 2 DT H72 H 1.753 0.000 . 20 2 2 DT H73 H 1.753 0.000 . 21 3 3 DG H1' H 5.977 0.000 . 22 3 3 DG H2' H 2.299 0.000 . 23 3 3 DG H2'' H 2.202 0.000 . 24 3 3 DG H3' H 4.494 0.000 . 25 3 3 DG H4' H 4.270 0.000 . 26 3 3 DG H5' H 4.060 0.000 . 27 3 3 DG H5'' H 4.060 0.000 . 28 3 3 DG H8 H 7.789 0.000 . 29 4 4 DT H1' H 5.681 0.000 . 30 4 4 DT H2' H 2.345 0.000 . 31 4 4 DT H2'' H 1.026 0.000 . 32 4 4 DT H4' H 4.354 0.000 . 33 4 4 DT H5' H 4.354 0.000 . 34 4 4 DT H5'' H 4.354 0.000 . 35 4 4 DT H6 H 6.932 0.000 . 36 4 4 DT H71 H 0.888 0.000 . 37 4 4 DT H72 H 0.888 0.000 . 38 4 4 DT H73 H 0.888 0.000 . 39 5 5 DG H1' H 5.948 0.000 . 40 5 5 DG H2' H 2.047 0.000 . 41 5 5 DG H2'' H 1.123 0.000 . 42 5 5 DG H3' H 4.887 0.000 . 43 5 5 DG H4' H 4.346 0.000 . 44 5 5 DG H5' H 4.062 0.000 . 45 5 5 DG H5'' H 4.062 0.000 . 46 5 5 DG H8 H 7.176 0.000 . 47 6 6 DC H1' H 6.125 0.000 . 48 6 6 DC H2' H 2.497 0.000 . 49 6 6 DC H2'' H 2.308 0.000 . 50 6 6 DC H3' H 4.622 0.000 . 51 6 6 DC H4' H 4.310 0.000 . 52 6 6 DC H5 H 5.947 0.000 . 53 6 6 DC H5' H 4.069 0.000 . 54 6 6 DC H5'' H 4.069 0.000 . 55 6 6 DC H6 H 7.705 0.000 . 56 7 7 DT H1' H 6.132 0.000 . 57 7 7 DT H2' H 2.394 0.000 . 58 7 7 DT H2'' H 2.218 0.000 . 59 7 7 DT H3' H 4.787 0.000 . 60 7 7 DT H4' H 4.269 0.000 . 61 7 7 DT H5' H 4.049 0.000 . 62 7 7 DT H5'' H 4.049 0.000 . 63 7 7 DT H6 H 7.507 0.000 . 64 7 7 DT H71 H 1.731 0.000 . 65 7 7 DT H72 H 1.731 0.000 . 66 7 7 DT H73 H 1.731 0.000 . 67 8 8 DC H1' H 6.078 0.000 . 68 8 8 DC H2' H 2.277 0.000 . 69 8 8 DC H2'' H 1.823 0.000 . 70 8 8 DC H3' H 4.785 0.000 . 71 8 8 DC H4' H 4.137 0.000 . 72 8 8 DC H5 H 5.940 0.000 . 73 8 8 DC H5' H 3.947 0.000 . 74 8 8 DC H5'' H 3.947 0.000 . 75 8 8 DC H6 H 7.590 0.000 . 76 9 9 DA H1' H 6.305 0.000 . 77 9 9 DA H2' H 2.917 0.000 . 78 9 9 DA H2'' H 2.674 0.000 . 79 9 9 DA H3' H 4.463 0.000 . 80 9 9 DA H4' H 4.139 0.000 . 81 9 9 DA H5' H 4.023 0.000 . 82 9 9 DA H5'' H 4.023 0.000 . 83 9 9 DA H8 H 8.288 0.000 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' 2D-F1fF2f-NOESY 2D-F2f-NOESY 3D-13C-aliphatic-HfilteredHedited-NOESY 3D-13C-aromatic-HfilteredHedited-NOESY 2D-imino-NOESY 2D-natural-abundance-Chsqc DARR NCX(R) NCX(W) CHHP NHHP '31P CPMAS' 31P-31P-DARR '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_4 $sample_5 $sample_6 $sample_9 $sample_7 $sample_10 $sample_8 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 256 1 THR H H 8.316 0.000 . 2 256 1 THR HA H 4.364 0.000 . 3 256 1 THR HG2 H 1.220 0.000 . 4 256 1 THR CA C 62.030 0.000 . 5 256 1 THR CB C 70.300 0.000 . 6 256 1 THR CG2 C 21.889 0.000 . 7 256 1 THR N N 115.883 0.000 . 8 257 2 VAL H H 8.325 0.000 . 9 257 2 VAL HA H 3.896 0.000 . 10 257 2 VAL HB H 2.109 0.000 . 11 257 2 VAL HG1 H 0.932 0.000 . 12 257 2 VAL HG2 H 0.932 0.000 . 13 257 2 VAL CA C 64.920 0.000 . 14 257 2 VAL CB C 31.977 0.000 . 15 257 2 VAL CG1 C 21.253 0.000 . 16 257 2 VAL N N 121.158 0.000 . 17 258 3 VAL H H 7.840 0.000 . 18 258 3 VAL HA H 3.902 0.000 . 19 258 3 VAL HB H 1.992 0.000 . 20 258 3 VAL HG1 H 0.893 0.000 . 21 258 3 VAL HG2 H 0.950 0.000 . 22 258 3 VAL CA C 64.580 0.000 . 23 258 3 VAL CB C 32.281 0.000 . 24 258 3 VAL CG1 C 21.010 0.000 . 25 258 3 VAL CG2 C 21.750 0.000 . 26 258 3 VAL N N 121.662 0.000 . 27 259 4 GLU H H 8.065 0.000 . 28 259 4 GLU HA H 4.182 0.000 . 29 259 4 GLU HB2 H 2.089 0.000 . 30 259 4 GLU HB3 H 2.089 0.000 . 31 259 4 GLU HG2 H 2.299 0.000 . 32 259 4 GLU HG3 H 2.299 0.000 . 33 259 4 GLU CA C 57.850 0.000 . 34 259 4 GLU CB C 29.886 0.000 . 35 259 4 GLU CG C 36.894 0.000 . 36 259 4 GLU N N 122.088 0.000 . 37 260 5 PHE H H 8.518 0.000 . 38 260 5 PHE HA H 4.361 0.000 . 39 260 5 PHE HB2 H 3.120 0.000 . 40 260 5 PHE HB3 H 3.059 0.000 . 41 260 5 PHE CA C 60.400 0.000 . 42 260 5 PHE CB C 38.995 0.000 . 43 261 6 GLU H H 8.187 0.000 . 44 261 6 GLU HA H 3.837 0.000 . 45 261 6 GLU HB2 H 2.079 0.000 . 46 261 6 GLU HB3 H 1.962 0.000 . 47 261 6 GLU HG2 H 2.299 0.000 . 48 261 6 GLU HG3 H 2.299 0.000 . 49 261 6 GLU CA C 59.310 0.000 . 50 261 6 GLU CB C 28.908 0.000 . 51 261 6 GLU CG C 35.944 0.000 . 52 261 6 GLU N N 118.089 0.000 . 53 262 7 GLU H H 7.504 0.000 . 54 262 7 GLU HA H 3.980 0.000 . 55 262 7 GLU HB2 H 2.009 0.000 . 56 262 7 GLU HB3 H 2.009 0.000 . 57 262 7 GLU HG2 H 2.208 0.000 . 58 262 7 GLU HG3 H 2.273 0.000 . 59 262 7 GLU CA C 58.700 0.000 . 60 262 7 GLU CB C 29.255 0.000 . 61 262 7 GLU CG C 36.064 0.000 . 62 262 7 GLU N N 117.119 0.000 . 63 263 8 LEU H H 7.502 0.000 . 64 263 8 LEU HA H 4.070 0.000 . 65 263 8 LEU HB2 H 1.441 0.000 . 66 263 8 LEU HB3 H 1.653 0.000 . 67 263 8 LEU HG H 0.861 0.000 . 68 263 8 LEU HD1 H 0.730 0.000 . 69 263 8 LEU HD2 H 0.730 0.000 . 70 263 8 LEU CA C 57.450 0.000 . 71 263 8 LEU CB C 40.904 0.000 . 72 263 8 LEU CG C 26.212 0.000 . 73 263 8 LEU CD1 C 22.888 0.000 . 74 263 8 LEU CD2 C 22.888 0.000 . 75 263 8 LEU N N 122.862 0.000 . 76 264 9 ARG H H 8.655 0.000 . 77 264 9 ARG HA H 3.801 0.000 . 78 264 9 ARG HB2 H 1.017 0.000 . 79 264 9 ARG HB3 H 1.416 0.000 . 80 264 9 ARG HG2 H 1.311 0.000 . 81 264 9 ARG HG3 H 1.117 0.000 . 82 264 9 ARG HD2 H 2.997 0.000 . 83 264 9 ARG HD3 H 3.043 0.000 . 84 264 9 ARG CA C 60.120 0.000 . 85 264 9 ARG CB C 29.278 0.000 . 86 264 9 ARG CG C 27.139 0.000 . 87 264 9 ARG CD C 43.003 0.000 . 88 264 9 ARG N N 118.916 0.000 . 89 265 10 LYS H H 7.244 0.000 . 90 265 10 LYS HA H 3.698 0.000 . 91 265 10 LYS HB2 H 1.703 0.000 . 92 265 10 LYS HB3 H 1.782 0.000 . 93 265 10 LYS HG2 H 1.566 0.000 . 94 265 10 LYS HG3 H 1.278 0.000 . 95 265 10 LYS HD2 H 1.579 0.000 . 96 265 10 LYS HD3 H 1.579 0.000 . 97 265 10 LYS HE2 H 2.850 0.000 . 98 265 10 LYS HE3 H 2.850 0.000 . 99 265 10 LYS CA C 59.85 0.000 . 100 265 10 LYS CB C 32.549 0.000 . 101 265 10 LYS CG C 25.568 0.000 . 102 265 10 LYS CD C 29.563 0.000 . 103 265 10 LYS CE C 41.994 0.000 . 104 265 10 LYS N N 115.206 0.000 . 105 266 11 GLU H H 7.166 0.000 . 106 266 11 GLU HA H 3.889 0.000 . 107 266 11 GLU HB2 H 2.005 0.000 . 108 266 11 GLU HB3 H 2.005 0.000 . 109 266 11 GLU HG2 H 2.068 0.000 . 110 266 11 GLU HG3 H 2.177 0.000 . 111 266 11 GLU CA C 58.840 0.000 . 112 266 11 GLU CB C 29.309 0.000 . 113 266 11 GLU CG C 35.600 0.000 . 114 266 11 GLU N N 120.366 0.000 . 115 267 12 LEU H H 8.182 0.000 . 116 267 12 LEU HA H 3.138 0.000 . 117 267 12 LEU HB2 H 1.398 0.000 . 118 267 12 LEU HB3 H 1.762 0.000 . 119 267 12 LEU HG H 0.383 0.000 . 120 267 12 LEU HD1 H -0.463 0.000 . 121 267 12 LEU HD2 H -0.463 0.000 . 122 267 12 LEU CA C 57.530 0.000 . 123 267 12 LEU CB C 39.303 0.000 . 124 267 12 LEU CG C 25.629 0.000 . 125 267 12 LEU CD1 C 20.212 0.000 . 126 267 12 LEU CD2 C 20.212 0.000 . 127 267 12 LEU N N 118.665 0.000 . 128 268 13 VAL H H 8.454 0.000 . 129 268 13 VAL HA H 3.324 0.000 . 130 268 13 VAL HB H 1.967 0.000 . 131 268 13 VAL HG1 H 0.842 0.000 . 132 268 13 VAL HG2 H 0.911 0.000 . 133 268 13 VAL CA C 67.440 0.000 . 134 268 13 VAL CB C 31.486 0.000 . 135 268 13 VAL CG1 C 23.220 0.000 . 136 268 13 VAL CG2 C 21.130 0.000 . 137 268 13 VAL N N 119.184 0.000 . 138 269 14 LYS H H 7.297 0.000 . 139 269 14 LYS HA H 3.972 0.000 . 140 269 14 LYS HB2 H 1.842 0.000 . 141 269 14 LYS HB3 H 1.842 0.000 . 142 269 14 LYS HG2 H 1.372 0.000 . 143 269 14 LYS HG3 H 1.494 0.000 . 144 269 14 LYS HD2 H 2.010 0.000 . 145 269 14 LYS HD3 H 1.593 0.000 . 146 269 14 LYS HE2 H 2.839 0.000 . 147 269 14 LYS HE3 H 2.839 0.000 . 148 269 14 LYS CA C 58.890 0.000 . 149 269 14 LYS CB C 32.319 0.000 . 150 269 14 LYS CG C 25.032 0.000 . 151 269 14 LYS CD C 29.374 0.000 . 152 269 14 LYS CE C 42.002 0.000 . 153 269 14 LYS N N 119.735 0.000 . 154 270 15 ARG H H 7.291 0.000 . 155 270 15 ARG HA H 4.176 0.000 . 156 270 15 ARG HB2 H 1.533 0.000 . 157 270 15 ARG HB3 H 1.927 0.000 . 158 270 15 ARG HG2 H 1.717 0.000 . 159 270 15 ARG HG3 H 1.717 0.000 . 160 270 15 ARG HD2 H 3.000 0.000 . 161 270 15 ARG HD3 H 3.208 0.000 . 162 270 15 ARG CA C 54.860 0.000 . 163 270 15 ARG CB C 30.066 0.000 . 164 270 15 ARG CG C 27.174 0.000 . 165 270 15 ARG CD C 42.882 0.000 . 166 270 15 ARG N N 115.070 0.000 . 167 271 16 ASP H H 6.831 0.000 . 168 271 16 ASP HA H 4.971 0.000 . 169 271 16 ASP HB2 H 2.672 0.000 . 170 271 16 ASP HB3 H 2.672 0.000 . 171 271 16 ASP CA C 56.100 0.000 . 172 271 16 ASP CB C 44.914 0.000 . 173 271 16 ASP N N 121.708 0.000 . 174 272 17 SER H H 8.696 0.000 . 175 272 17 SER HA H 4.233 0.000 . 176 272 17 SER CA C 59.930 0.000 . 177 272 17 SER CB C 64.100 0.000 . 178 272 17 SER N N 118.490 0.000 . 179 273 18 GLY H H 8.872 0.000 . 180 273 18 GLY HA2 H 3.672 0.000 . 181 273 18 GLY HA3 H 4.050 0.000 . 182 273 18 GLY CA C 45.858 0.000 . 183 273 18 GLY N N 111.513 0.000 . 184 274 19 LYS H H 7.801 0.000 . 185 274 19 LYS HA H 4.572 0.000 . 186 274 19 LYS HB2 H 1.483 0.000 . 187 274 19 LYS HB3 H 1.483 0.000 . 188 274 19 LYS HG2 H 0.803 0.000 . 189 274 19 LYS HG3 H 0.803 0.000 . 190 274 19 LYS HE2 H 2.841 0.000 . 191 274 19 LYS HE3 H 2.841 0.000 . 192 274 19 LYS CA C 54.210 0.000 . 193 274 19 LYS CB C 33.919 0.000 . 194 274 19 LYS N N 121.215 0.000 . 195 275 20 PRO HA H 4.557 0.000 . 196 275 20 PRO HB2 H 2.396 0.000 . 197 275 20 PRO HB3 H 1.991 0.000 . 198 275 20 PRO HG2 H 2.100 0.000 . 199 275 20 PRO HG3 H 1.950 0.000 . 200 275 20 PRO HD2 H 3.467 0.000 . 201 275 20 PRO HD3 H 3.897 0.000 . 202 275 20 PRO CA C 61.850 0.000 . 203 275 20 PRO CB C 32.274 0.000 . 204 275 20 PRO CG C 27.758 0.000 . 205 275 20 PRO CD C 50.290 0.000 . 206 276 21 VAL H H 8.919 0.000 . 207 276 21 VAL HA H 3.542 0.000 . 208 276 21 VAL HB H 1.977 0.000 . 209 276 21 VAL HG1 H 0.951 0.000 . 210 276 21 VAL HG2 H 0.840 0.000 . 211 276 21 VAL CA C 67.550 0.000 . 212 276 21 VAL CB C 31.532 0.000 . 213 276 21 VAL CG1 C 22.540 0.000 . 214 276 21 VAL CG2 C 21.350 0.000 . 215 276 21 VAL N N 122.248 0.000 . 216 277 22 GLU H H 9.243 0.000 . 217 277 22 GLU HA H 3.941 0.000 . 218 277 22 GLU HB2 H 1.958 0.000 . 219 277 22 GLU HB3 H 1.958 0.000 . 220 277 22 GLU HG2 H 2.255 0.000 . 221 277 22 GLU HG3 H 2.255 0.000 . 222 277 22 GLU CA C 60.040 0.000 . 223 277 22 GLU CB C 28.702 0.000 . 224 277 22 GLU CG C 36.179 0.000 . 225 277 22 GLU N N 117.267 0.000 . 226 278 23 LYS H H 6.972 0.000 . 227 278 23 LYS HA H 4.230 0.000 . 228 278 23 LYS HB2 H 1.875 0.000 . 229 278 23 LYS HB3 H 1.901 0.000 . 230 278 23 LYS HG2 H 1.447 0.000 . 231 278 23 LYS HG3 H 1.434 0.000 . 232 278 23 LYS HD2 H 1.665 0.000 . 233 278 23 LYS HD3 H 1.665 0.000 . 234 278 23 LYS HE2 H 2.885 0.000 . 235 278 23 LYS HE3 H 2.885 0.000 . 236 278 23 LYS CA C 56.980 0.000 . 237 278 23 LYS CB C 31.942 0.000 . 238 278 23 LYS CG C 24.306 0.000 . 239 278 23 LYS CD C 27.955 0.000 . 240 278 23 LYS CE C 41.872 0.000 . 241 278 23 LYS N N 119.246 0.000 . 242 279 24 ILE H H 7.945 0.000 . 243 279 24 ILE HA H 3.546 0.000 . 244 279 24 ILE HB H 1.912 0.000 . 245 279 24 ILE HG12 H 0.837 0.000 . 246 279 24 ILE HG13 H 1.423 0.000 . 247 279 24 ILE HG2 H 0.761 0.000 . 248 279 24 ILE HD1 H 0.833 0.000 . 249 279 24 ILE CA C 65.300 0.000 . 250 279 24 ILE CB C 38.170 0.000 . 251 279 24 ILE CG1 C 28.491 0.000 . 252 279 24 ILE CG2 C 18.255 0.000 . 253 279 24 ILE CD1 C 14.675 0.000 . 254 279 24 ILE N N 121.958 0.000 . 255 280 25 LYS H H 8.056 0.000 . 256 280 25 LYS HA H 3.578 0.000 . 257 280 25 LYS HB2 H 1.670 0.000 . 258 280 25 LYS HB3 H 1.746 0.000 . 259 280 25 LYS HG2 H 1.550 0.000 . 260 280 25 LYS HG3 H 1.083 0.000 . 261 280 25 LYS HD2 H 1.627 0.000 . 262 280 25 LYS HD3 H 2.125 0.000 . 263 280 25 LYS HE2 H 2.845 0.000 . 264 280 25 LYS HE3 H 2.845 0.000 . 265 280 25 LYS CA C 60.820 0.000 . 266 280 25 LYS CB C 32.454 0.000 . 267 280 25 LYS CG C 26.565 0.000 . 268 280 25 LYS CD C 29.731 0.000 . 269 280 25 LYS CE C 42.032 0.000 . 270 280 25 LYS N N 116.245 0.000 . 271 281 26 GLU H H 7.219 0.000 . 272 281 26 GLU HA H 3.915 0.000 . 273 281 26 GLU HB2 H 2.086 0.000 . 274 281 26 GLU HB3 H 2.086 0.000 . 275 281 26 GLU HG2 H 2.070 0.000 . 276 281 26 GLU HG3 H 2.283 0.000 . 277 281 26 GLU CA C 59.590 0.000 . 278 281 26 GLU CB C 29.958 0.000 . 279 281 26 GLU CG C 36.004 0.000 . 280 281 26 GLU N N 118.144 0.000 . 281 282 27 GLU H H 8.284 0.000 . 282 282 27 GLU HA H 3.829 0.000 . 283 282 27 GLU HB2 H 1.960 0.000 . 284 282 27 GLU HB3 H 2.100 0.000 . 285 282 27 GLU HG2 H 2.151 0.000 . 286 282 27 GLU HG3 H 2.465 0.000 . 287 282 27 GLU CA C 59.490 0.000 . 288 282 27 GLU CB C 29.788 0.000 . 289 282 27 GLU CG C 36.629 0.000 . 290 282 27 GLU N N 119.360 0.000 . 291 283 28 ILE H H 8.276 0.000 . 292 283 28 ILE HA H 3.656 0.000 . 293 283 28 ILE HB H 1.785 0.000 . 294 283 28 ILE HG12 H 1.763 0.000 . 295 283 28 ILE HG13 H 1.003 0.000 . 296 283 28 ILE HG2 H 0.626 0.000 . 297 283 28 ILE HD1 H 0.616 0.000 . 298 283 28 ILE CA C 64.750 0.000 . 299 283 28 ILE CB C 38.651 0.000 . 300 283 28 ILE CG1 C 28.825 0.000 . 301 283 28 ILE CG2 C 16.946 0.000 . 302 283 28 ILE CD1 C 14.264 0.000 . 303 283 28 ILE N N 117.169 0.000 . 304 284 29 CYS H H 8.339 0.000 . 305 284 29 CYS HA H 4.209 0.000 . 306 284 29 CYS HB2 H 3.070 0.000 . 307 284 29 CYS HB3 H 3.070 0.000 . 308 284 29 CYS CA C 58.540 0.000 . 309 284 29 CYS CB C 40.746 0.000 . 310 284 29 CYS N N 113.790 0.000 . 311 285 30 THR H H 7.569 0.000 . 312 285 30 THR HA H 4.443 0.000 . 313 285 30 THR HG2 H 1.296 0.000 . 314 285 30 THR CA C 62.410 0.000 . 315 285 30 THR CB C 69.990 0.000 . 316 285 30 THR CG2 C 21.468 0.000 . 317 285 30 THR N N 109.762 0.000 . 318 286 31 LYS H H 6.968 0.000 . 319 286 31 LYS HA H 4.661 0.000 . 320 286 31 LYS HB2 H 1.939 0.000 . 321 286 31 LYS HB3 H 1.721 0.000 . 322 286 31 LYS HG2 H 1.507 0.000 . 323 286 31 LYS HG3 H 1.380 0.000 . 324 286 31 LYS HD2 H 1.614 0.000 . 325 286 31 LYS HD3 H 1.614 0.000 . 326 286 31 LYS HE2 H 2.916 0.000 . 327 286 31 LYS HE3 H 2.916 0.000 . 328 286 31 LYS CA C 55.190 0.000 . 329 286 31 LYS CB C 31.639 0.000 . 330 286 31 LYS CG C 24.798 0.000 . 331 286 31 LYS CD C 29.183 0.000 . 332 286 31 LYS CE C 41.940 0.000 . 333 286 31 LYS N N 122.317 0.000 . 334 287 32 SER H H 8.233 0.000 . 335 287 32 SER CA C 56.930 0.000 . 336 287 32 SER CB C 62.360 0.000 . 337 287 32 SER N N 113.621 0.000 . 338 292 37 ILE HD1 H 0.473 0.000 . 339 292 37 ILE CD1 C 10.030 0.000 . 340 294 39 GLU H H 8.324 0.000 . 341 294 39 GLU HA H 3.843 0.000 . 342 294 39 GLU HB2 H 2.100 0.000 . 343 294 39 GLU HB3 H 2.100 0.000 . 344 294 39 GLU HG2 H 2.290 0.000 . 345 294 39 GLU HG3 H 2.290 0.000 . 346 294 39 GLU CA C 59.392 0.000 . 347 294 39 GLU CB C 29.660 0.000 . 348 294 39 GLU CG C 37.058 0.000 . 349 295 40 ILE H H 8.015 0.000 . 350 295 40 ILE HA H 3.920 0.000 . 351 295 40 ILE HB H 1.924 0.000 . 352 295 40 ILE HG12 H 1.100 0.000 . 353 295 40 ILE HG13 H 1.960 0.000 . 354 295 40 ILE HG2 H 0.796 0.000 . 355 295 40 ILE HD1 H 0.339 0.000 . 356 295 40 ILE CA C 61.120 0.000 . 357 295 40 ILE CB C 36.999 0.000 . 358 295 40 ILE CG1 C 27.691 0.000 . 359 295 40 ILE CG2 C 17.915 0.000 . 360 295 40 ILE CD1 C 10.348 0.000 . 361 295 40 ILE N N 115.672 0.000 . 362 296 41 ILE H H 8.520 0.000 . 363 296 41 ILE HA H 4.019 0.000 . 364 296 41 ILE HB H 2.135 0.000 . 365 296 41 ILE HG12 H 1.422 0.000 . 366 296 41 ILE HG13 H 1.422 0.000 . 367 296 41 ILE HG2 H 0.764 0.000 . 368 296 41 ILE HD1 H 0.811 0.000 . 369 296 41 ILE CA C 62.510 0.000 . 370 296 41 ILE CB C 36.116 0.000 . 371 296 41 ILE CG1 C 28.553 0.000 . 372 296 41 ILE CG2 C 17.337 0.000 . 373 296 41 ILE CD1 C 11.917 0.000 . 374 296 41 ILE N N 115.961 0.000 . 375 297 42 CYS H H 7.399 0.000 . 376 297 42 CYS HA H 4.615 0.000 . 377 297 42 CYS HB2 H 3.280 0.000 . 378 297 42 CYS HB3 H 3.643 0.000 . 379 297 42 CYS CA C 56.050 0.000 . 380 297 42 CYS CB C 38.932 0.000 . 381 297 42 CYS N N 116.021 0.000 . 382 298 43 GLU H H 7.406 0.000 . 383 298 43 GLU HA H 4.458 0.000 . 384 298 43 GLU HB2 H 2.147 0.000 . 385 298 43 GLU HB3 H 2.337 0.000 . 386 298 43 GLU HG2 H 2.105 0.000 . 387 298 43 GLU HG3 H 1.989 0.000 . 388 298 43 GLU CA C 55.370 0.000 . 389 298 43 GLU CB C 29.522 0.000 . 390 298 43 GLU CG C 35.911 0.000 . 391 298 43 GLU N N 115.906 0.000 . 392 299 44 ASN H H 6.922 0.000 . 393 299 44 ASN HA H 4.511 0.000 . 394 299 44 ASN HB2 H 3.007 0.000 . 395 299 44 ASN HB3 H 2.621 0.000 . 396 299 44 ASN HD21 H 6.655 0.000 . 397 299 44 ASN HD22 H 7.386 0.000 . 398 299 44 ASN CA C 54.320 0.000 . 399 299 44 ASN CB C 37.402 0.000 . 400 299 44 ASN N N 113.313 0.000 . 401 299 44 ASN ND2 N 111.940 0.000 . 402 300 45 LYS H H 7.964 0.000 . 403 300 45 LYS HA H 4.425 0.000 . 404 300 45 LYS HB2 H 1.953 0.000 . 405 300 45 LYS HB3 H 1.311 0.000 . 406 300 45 LYS HG2 H 1.282 0.000 . 407 300 45 LYS HG3 H 1.383 0.000 . 408 300 45 LYS HD2 H 1.445 0.000 . 409 300 45 LYS HD3 H 1.445 0.000 . 410 300 45 LYS HE2 H 2.888 0.000 . 411 300 45 LYS HE3 H 2.850 0.000 . 412 300 45 LYS CA C 55.900 0.000 . 413 300 45 LYS CB C 33.704 0.000 . 414 300 45 LYS CG C 26.281 0.000 . 415 300 45 LYS CD C 29.251 0.000 . 416 300 45 LYS CE C 42.542 0.000 . 417 300 45 LYS N N 117.609 0.000 . 418 301 46 THR H H 8.384 0.000 . 419 301 46 THR HA H 4.407 0.000 . 420 301 46 THR HB H 4.211 0.000 . 421 301 46 THR HG2 H 1.101 0.000 . 422 301 46 THR CA C 59.140 0.000 . 423 301 46 THR CB C 70.150 0.000 . 424 301 46 THR CG2 C 22.062 0.000 . 425 301 46 THR N N 108.264 0.000 . 426 302 47 TYR H H 9.655 0.000 . 427 302 47 TYR HA H 4.432 0.000 . 428 302 47 TYR HB2 H 2.671 0.000 . 429 302 47 TYR HB3 H 3.160 0.000 . 430 302 47 TYR HD2 H 6.663 0.000 . 431 302 47 TYR CA C 60.100 0.000 . 432 302 47 TYR CB C 35.207 0.000 . 433 302 47 TYR CD2 C 131.480 0.000 . 434 302 47 TYR N N 122.447 0.000 . 435 303 48 ALA H H 8.763 0.000 . 436 303 48 ALA HA H 4.103 0.000 . 437 303 48 ALA HB H 1.394 0.000 . 438 303 48 ALA CA C 54.600 0.000 . 439 303 48 ALA CB C 18.168 0.000 . 440 303 48 ALA N N 121.196 0.000 . 441 304 49 ASP H H 7.744 0.000 . 442 304 49 ASP HA H 4.268 0.000 . 443 304 49 ASP HB2 H 2.558 0.000 . 444 304 49 ASP HB3 H 3.117 0.000 . 445 304 49 ASP CA C 57.100 0.000 . 446 304 49 ASP CB C 41.799 0.000 . 447 304 49 ASP N N 117.137 0.000 . 448 305 50 VAL H H 7.377 0.000 . 449 305 50 VAL HA H 4.312 0.000 . 450 305 50 VAL HB H 2.353 0.000 . 451 305 50 VAL HG1 H 0.782 0.000 . 452 305 50 VAL HG2 H 0.991 0.000 . 453 305 50 VAL CA C 60.710 0.000 . 454 305 50 VAL CB C 31.550 0.000 . 455 305 50 VAL CG1 C 20.250 0.000 . 456 305 50 VAL CG2 C 21.710 0.000 . 457 305 50 VAL N N 111.534 0.000 . 458 306 51 ASN H H 7.931 0.000 . 459 306 51 ASN HA H 4.280 0.000 . 460 306 51 ASN HB2 H 3.145 0.000 . 461 306 51 ASN HB3 H 2.660 0.000 . 462 306 51 ASN HD21 H 6.695 0.000 . 463 306 51 ASN HD22 H 7.404 0.000 . 464 306 51 ASN CA C 54.070 0.000 . 465 306 51 ASN CB C 36.977 0.000 . 466 306 51 ASN N N 117.507 0.000 . 467 306 51 ASN ND2 N 111.711 0.000 . 468 307 52 ILE H H 7.656 0.000 . 469 307 52 ILE HA H 4.572 0.000 . 470 307 52 ILE HB H 1.433 0.000 . 471 307 52 ILE HG12 H 1.495 0.000 . 472 307 52 ILE HG13 H 1.495 0.000 . 473 307 52 ILE HG2 H 0.638 0.000 . 474 307 52 ILE HD1 H 0.501 0.000 . 475 307 52 ILE CA C 59.500 0.000 . 476 307 52 ILE CB C 42.438 0.000 . 477 307 52 ILE CG1 C 29.110 0.000 . 478 307 52 ILE CG2 C 15.844 0.000 . 479 307 52 ILE CD1 C 13.900 0.000 . 480 307 52 ILE N N 119.183 0.000 . 481 308 53 ASP H H 7.726 0.000 . 482 308 53 ASP HA H 4.428 0.000 . 483 308 53 ASP HB2 H 2.543 0.000 . 484 308 53 ASP HB3 H 3.276 0.000 . 485 308 53 ASP CA C 54.230 0.000 . 486 308 53 ASP CB C 39.997 0.000 . 487 308 53 ASP N N 123.600 0.000 . 488 309 54 ARG H H 9.354 0.000 . 489 309 54 ARG HA H 4.407 0.000 . 490 309 54 ARG HB2 H 1.874 0.000 . 491 309 54 ARG HB3 H 1.874 0.000 . 492 309 54 ARG HG2 H 1.917 0.000 . 493 309 54 ARG HG3 H 2.050 0.000 . 494 309 54 ARG HD2 H 3.511 0.000 . 495 309 54 ARG HD3 H 3.430 0.000 . 496 309 54 ARG CA C 57.640 0.000 . 497 309 54 ARG CB C 31.157 0.000 . 498 309 54 ARG CG C 25.520 0.000 . 499 309 54 ARG CD C 44.467 0.000 . 500 309 54 ARG N N 120.855 0.000 . 501 310 55 SER H H 9.581 0.000 . 502 310 55 SER HA H 4.761 0.000 . 503 310 55 SER HB2 H 3.774 0.000 . 504 310 55 SER HB3 H 3.774 0.000 . 505 310 55 SER CA C 59.920 0.000 . 506 310 55 SER CB C 62.515 0.000 . 507 310 55 SER N N 113.273 0.000 . 508 311 56 ARG H H 7.832 0.000 . 509 311 56 ARG HA H 4.169 0.000 . 510 311 56 ARG HB2 H 2.104 0.000 . 511 311 56 ARG HB3 H 1.581 0.000 . 512 311 56 ARG HG2 H 1.425 0.000 . 513 311 56 ARG HG3 H 2.112 0.000 . 514 311 56 ARG HD2 H 3.168 0.000 . 515 311 56 ARG HD3 H 3.339 0.000 . 516 311 56 ARG CA C 60.480 0.000 . 517 311 56 ARG CB C 29.354 0.000 . 518 311 56 ARG CG C 30.180 0.000 . 519 311 56 ARG CD C 43.356 0.000 . 520 311 56 ARG N N 129.444 0.000 . 521 312 57 GLY H H 7.907 0.000 . 522 312 57 GLY HA2 H 3.281 0.000 . 523 312 57 GLY HA3 H 2.663 0.000 . 524 312 57 GLY CA C 48.560 0.000 . 525 312 57 GLY N N 109.312 0.000 . 526 313 58 ASP H H 8.361 0.000 . 527 313 58 ASP HA H 4.511 0.000 . 528 313 58 ASP HB2 H 3.049 0.000 . 529 313 58 ASP HB3 H 2.476 0.000 . 530 313 58 ASP CA C 57.300 0.000 . 531 313 58 ASP CB C 40.564 0.000 . 532 313 58 ASP N N 119.517 0.000 . 533 314 59 TRP H H 7.903 0.000 . 534 314 59 TRP HA H 3.884 0.000 . 535 314 59 TRP HB2 H 3.623 0.000 . 536 314 59 TRP HB3 H 3.297 0.000 . 537 314 59 TRP HD1 H 6.012 0.000 . 538 314 59 TRP HE1 H 9.565 0.000 . 539 314 59 TRP HE3 H 6.340 0.000 . 540 314 59 TRP HZ2 H 6.861 0.000 . 541 314 59 TRP HZ3 H 6.388 0.000 . 542 314 59 TRP HH2 H 6.348 0.000 . 543 314 59 TRP CA C 60.230 0.000 . 544 314 59 TRP CB C 30.301 0.000 . 545 314 59 TRP CD1 C 125.314 0.000 . 546 314 59 TRP CE3 C 118.131 0.000 . 547 314 59 TRP CZ2 C 113.494 0.000 . 548 314 59 TRP CZ3 C 120.763 0.000 . 549 314 59 TRP CH2 C 123.048 0.000 . 550 314 59 TRP N N 118.355 0.000 . 551 314 59 TRP NE1 N 128.887 0.000 . 552 315 60 HIS H H 8.320 0.000 . 553 315 60 HIS HA H 3.923 0.000 . 554 315 60 HIS HB2 H 2.983 0.000 . 555 315 60 HIS HB3 H 2.897 0.000 . 556 315 60 HIS HD2 H 7.297 0.000 . 557 315 60 HIS HE1 H 7.857 0.000 . 558 315 60 HIS CA C 60.640 0.000 . 559 315 60 HIS CB C 31.510 0.000 . 560 315 60 HIS CD2 C 118.763 0.000 . 561 315 60 HIS CE1 C 138.200 0.000 . 562 315 60 HIS N N 113.668 0.000 . 563 316 61 VAL H H 8.709 0.000 . 564 316 61 VAL HA H 3.552 0.000 . 565 316 61 VAL HB H 2.276 0.000 . 566 316 61 VAL HG1 H 1.096 0.000 . 567 316 61 VAL HG2 H 0.816 0.000 . 568 316 61 VAL CA C 67.390 0.000 . 569 316 61 VAL CB C 31.390 0.000 . 570 316 61 VAL CG1 C 22.270 0.000 . 571 316 61 VAL CG2 C 23.540 0.000 . 572 316 61 VAL N N 120.781 0.000 . 573 317 62 ILE H H 8.782 0.000 . 574 317 62 ILE HA H 3.384 0.000 . 575 317 62 ILE HB H 1.686 0.000 . 576 317 62 ILE HG12 H 2.159 0.000 . 577 317 62 ILE HG13 H 0.776 0.000 . 578 317 62 ILE HG2 H 0.680 0.000 . 579 317 62 ILE HD1 H 0.788 0.000 . 580 317 62 ILE CA C 67.420 0.000 . 581 317 62 ILE CB C 37.248 0.000 . 582 317 62 ILE CG1 C 31.319 0.000 . 583 317 62 ILE CG2 C 17.656 0.000 . 584 317 62 ILE CD1 C 14.197 0.000 . 585 317 62 ILE N N 119.558 0.000 . 586 318 63 LEU H H 8.116 0.000 . 587 318 63 LEU HA H 3.413 0.000 . 588 318 63 LEU HB2 H 1.407 0.000 . 589 318 63 LEU HB3 H 0.883 0.000 . 590 318 63 LEU HG H 0.718 0.000 . 591 318 63 LEU HD1 H -0.196 0.000 . 592 318 63 LEU HD2 H 0.083 0.000 . 593 318 63 LEU CA C 58.490 0.000 . 594 318 63 LEU CB C 42.004 0.000 . 595 318 63 LEU CG C 26.852 0.000 . 596 318 63 LEU CD1 C 23.970 0.000 . 597 318 63 LEU CD2 C 23.720 0.000 . 598 318 63 LEU N N 118.910 0.000 . 599 319 64 TYR H H 7.408 0.000 . 600 319 64 TYR HA H 3.826 0.000 . 601 319 64 TYR HB2 H 3.147 0.000 . 602 319 64 TYR HB3 H 3.147 0.000 . 603 319 64 TYR HD1 H 6.863 0.000 . 604 319 64 TYR HD2 H 6.863 0.000 . 605 319 64 TYR HE1 H 6.447 0.000 . 606 319 64 TYR HE2 H 6.447 0.000 . 607 319 64 TYR CA C 62.980 0.000 . 608 319 64 TYR CB C 38.967 0.000 . 609 319 64 TYR CD2 C 132.973 0.000 . 610 319 64 TYR CE2 C 117.911 0.000 . 611 319 64 TYR N N 117.312 0.000 . 612 320 65 LEU H H 8.685 0.000 . 613 320 65 LEU HA H 3.814 0.000 . 614 320 65 LEU HB2 H 2.026 0.000 . 615 320 65 LEU HB3 H 1.527 0.000 . 616 320 65 LEU HG H 0.800 0.000 . 617 320 65 LEU HD1 H 0.743 0.000 . 618 320 65 LEU HD2 H 0.745 0.000 . 619 320 65 LEU CA C 58.590 0.000 . 620 320 65 LEU CB C 40.533 0.000 . 621 320 65 LEU CG C 27.842 0.000 . 622 320 65 LEU CD1 C 22.140 0.000 . 623 320 65 LEU CD2 C 26.550 0.000 . 624 320 65 LEU N N 120.770 0.000 . 625 321 66 MET H H 8.842 0.000 . 626 321 66 MET HA H 3.912 0.000 . 627 321 66 MET HB2 H 1.993 0.000 . 628 321 66 MET HB3 H 1.866 0.000 . 629 321 66 MET HG2 H 3.045 0.000 . 630 321 66 MET HG3 H 2.223 0.000 . 631 321 66 MET CA C 60.100 0.000 . 632 321 66 MET CB C 34.196 0.000 . 633 321 66 MET CG C 34.610 0.000 . 634 321 66 MET N N 118.672 0.000 . 635 322 67 LYS H H 7.997 0.000 . 636 322 67 LYS HA H 3.732 0.000 . 637 322 67 LYS HB2 H 1.475 0.000 . 638 322 67 LYS HB3 H 1.584 0.000 . 639 322 67 LYS HG2 H 0.873 0.000 . 640 322 67 LYS HG3 H 1.404 0.000 . 641 322 67 LYS HD2 H 1.190 0.000 . 642 322 67 LYS HD3 H 1.302 0.000 . 643 322 67 LYS HE2 H 2.262 0.000 . 644 322 67 LYS HE3 H 2.337 0.000 . 645 322 67 LYS CA C 59.140 0.000 . 646 322 67 LYS CB C 32.337 0.000 . 647 322 67 LYS CG C 26.624 0.000 . 648 322 67 LYS CD C 29.620 0.000 . 649 322 67 LYS CE C 41.485 0.000 . 650 322 67 LYS N N 117.922 0.000 . 651 323 68 HIS H H 7.518 0.000 . 652 323 68 HIS HA H 4.312 0.000 . 653 323 68 HIS HB2 H 3.493 0.000 . 654 323 68 HIS HB3 H 2.535 0.000 . 655 323 68 HIS HD2 H 6.711 0.000 . 656 323 68 HIS HE1 H 7.487 0.000 . 657 323 68 HIS CA C 57.210 0.000 . 658 323 68 HIS CB C 28.280 0.000 . 659 323 68 HIS CD2 C 121.396 0.000 . 660 323 68 HIS CE1 C 136.824 0.000 . 661 323 68 HIS N N 116.571 0.000 . 662 324 69 GLY H H 7.613 0.000 . 663 324 69 GLY HA2 H 4.133 0.000 . 664 324 69 GLY HA3 H 3.774 0.000 . 665 324 69 GLY CA C 45.897 0.000 . 666 324 69 GLY N N 106.801 0.000 . 667 325 70 VAL H H 8.171 0.000 . 668 325 70 VAL HA H 4.389 0.000 . 669 325 70 VAL HB H 2.060 0.000 . 670 325 70 VAL HG1 H 0.744 0.000 . 671 325 70 VAL HG2 H 0.800 0.000 . 672 325 70 VAL CA C 60.930 0.000 . 673 325 70 VAL CB C 30.057 0.000 . 674 325 70 VAL CG1 C 20.110 0.000 . 675 325 70 VAL CG2 C 20.910 0.000 . 676 325 70 VAL N N 124.146 0.000 . 677 326 71 THR H H 7.876 0.000 . 678 326 71 THR HA H 4.235 0.000 . 679 326 71 THR HG2 H 0.817 0.000 . 680 326 71 THR CA C 60.600 0.000 . 681 326 71 THR CB C 68.000 0.000 . 682 326 71 THR CG2 C 22.530 0.000 . 683 326 71 THR N N 110.382 0.000 . 684 327 72 ASP H H 7.527 0.000 . 685 327 72 ASP HA H 4.124 0.000 . 686 327 72 ASP HB2 H 2.484 0.000 . 687 327 72 ASP HB3 H 2.301 0.000 . 688 327 72 ASP CA C 51.580 0.000 . 689 327 72 ASP CB C 42.522 0.000 . 690 327 72 ASP N N 120.807 0.000 . 691 328 73 PRO HA H 4.006 0.000 . 692 328 73 PRO HB2 H 2.165 0.000 . 693 328 73 PRO HB3 H 2.219 0.000 . 694 328 73 PRO HG2 H 1.651 0.000 . 695 328 73 PRO HG3 H 1.866 0.000 . 696 328 73 PRO HD2 H 3.607 0.000 . 697 328 73 PRO HD3 H 3.607 0.000 . 698 328 73 PRO CA C 65.360 0.000 . 699 328 73 PRO CB C 32.621 0.000 . 700 328 73 PRO CG C 27.897 0.000 . 701 328 73 PRO CD C 50.410 0.000 . 702 329 74 ASP H H 8.139 0.000 . 703 329 74 ASP HA H 4.444 0.000 . 704 329 74 ASP HB2 H 2.622 0.000 . 705 329 74 ASP HB3 H 2.578 0.000 . 706 329 74 ASP CA C 57.410 0.000 . 707 329 74 ASP CB C 40.281 0.000 . 708 329 74 ASP N N 115.402 0.000 . 709 330 75 LYS H H 7.313 0.000 . 710 330 75 LYS HA H 3.908 0.000 . 711 330 75 LYS HB2 H 1.412 0.000 . 712 330 75 LYS HB3 H 1.742 0.000 . 713 330 75 LYS HG2 H 1.399 0.000 . 714 330 75 LYS HG3 H 1.274 0.000 . 715 330 75 LYS HD2 H 2.180 0.000 . 716 330 75 LYS HD3 H 1.972 0.000 . 717 330 75 LYS HE2 H 2.827 0.000 . 718 330 75 LYS HE3 H 2.915 0.000 . 719 330 75 LYS CA C 59.470 0.000 . 720 330 75 LYS CB C 33.130 0.000 . 721 330 75 LYS CG C 26.369 0.000 . 722 330 75 LYS CD C 29.730 0.000 . 723 330 75 LYS CE C 42.154 0.000 . 724 330 75 LYS N N 121.112 0.000 . 725 331 76 ILE H H 7.670 0.000 . 726 331 76 ILE HA H 3.974 0.000 . 727 331 76 ILE HB H 1.832 0.000 . 728 331 76 ILE HG12 H 0.706 0.000 . 729 331 76 ILE HG13 H 1.525 0.000 . 730 331 76 ILE HG2 H 0.899 0.000 . 731 331 76 ILE HD1 H 0.673 0.000 . 732 331 76 ILE CA C 66.320 0.000 . 733 331 76 ILE CB C 38.225 0.000 . 734 331 76 ILE CG1 C 29.959 0.000 . 735 331 76 ILE CG2 C 17.997 0.000 . 736 331 76 ILE CD1 C 13.402 0.000 . 737 331 76 ILE N N 116.569 0.000 . 738 332 77 LEU H H 7.999 0.000 . 739 332 77 LEU HA H 3.701 0.000 . 740 332 77 LEU HB2 H 1.625 0.000 . 741 332 77 LEU HB3 H 1.625 0.000 . 742 332 77 LEU HG H 1.408 0.000 . 743 332 77 LEU HD1 H 0.266 0.000 . 744 332 77 LEU HD2 H 0.460 0.000 . 745 332 77 LEU CA C 58.240 0.000 . 746 332 77 LEU CB C 41.807 0.000 . 747 332 77 LEU CG C 26.434 0.000 . 748 332 77 LEU CD1 C 24.700 0.000 . 749 332 77 LEU CD2 C 23.880 0.000 . 750 332 77 LEU N N 116.128 0.000 . 751 333 78 GLU H H 7.025 0.000 . 752 333 78 GLU HA H 3.891 0.000 . 753 333 78 GLU HB2 H 2.010 0.000 . 754 333 78 GLU HB3 H 2.099 0.000 . 755 333 78 GLU HG2 H 2.309 0.000 . 756 333 78 GLU HG3 H 2.156 0.000 . 757 333 78 GLU CA C 58.700 0.000 . 758 333 78 GLU CB C 29.593 0.000 . 759 333 78 GLU CG C 36.228 0.000 . 760 333 78 GLU N N 115.452 0.000 . 761 334 79 LEU H H 7.312 0.000 . 762 334 79 LEU HA H 4.052 0.000 . 763 334 79 LEU HB2 H 1.795 0.000 . 764 334 79 LEU HB3 H 1.347 0.000 . 765 334 79 LEU HG H 1.647 0.000 . 766 334 79 LEU HD1 H 0.782 0.000 . 767 334 79 LEU HD2 H 0.782 0.000 . 768 334 79 LEU CA C 55.660 0.000 . 769 334 79 LEU CB C 43.007 0.000 . 770 334 79 LEU CG C 27.365 0.000 . 771 334 79 LEU CD1 C 24.131 0.000 . 772 334 79 LEU CD2 C 24.131 0.000 . 773 334 79 LEU N N 118.130 0.000 . 774 335 80 LEU H H 7.133 0.000 . 775 335 80 LEU HA H 4.339 0.000 . 776 335 80 LEU HB2 H 1.651 0.000 . 777 335 80 LEU HB3 H 1.451 0.000 . 778 335 80 LEU HD1 H 0.923 0.000 . 779 335 80 LEU HD2 H 0.826 0.000 . 780 335 80 LEU CA C 52.850 0.000 . 781 335 80 LEU CB C 40.530 0.000 . 782 335 80 LEU N N 119.209 0.000 . 783 336 81 PRO HA H 4.483 0.000 . 784 336 81 PRO HB2 H 1.770 0.000 . 785 336 81 PRO HB3 H 2.287 0.000 . 786 336 81 PRO CA C 62.430 0.000 . 787 336 81 PRO CB C 33.922 0.000 . 788 336 81 PRO CG C 26.850 0.000 . 789 336 81 PRO CD C 49.680 0.000 . 790 337 82 ARG H H 8.508 0.000 . 791 337 82 ARG HA H 3.910 0.000 . 792 337 82 ARG HB2 H 1.758 0.000 . 793 337 82 ARG HB3 H 1.680 0.000 . 794 337 82 ARG HG2 H 1.555 0.000 . 795 337 82 ARG HG3 H 1.469 0.000 . 796 337 82 ARG HD2 H 3.069 0.000 . 797 337 82 ARG HD3 H 3.069 0.000 . 798 337 82 ARG CA C 58.270 0.000 . 799 337 82 ARG CB C 29.778 0.000 . 800 337 82 ARG CG C 26.423 0.000 . 801 337 82 ARG CD C 43.230 0.000 . 802 337 82 ARG N N 115.141 0.000 . 803 338 83 ASP H H 7.948 0.000 . 804 338 83 ASP HA H 4.634 0.000 . 805 338 83 ASP HB2 H 2.437 0.000 . 806 338 83 ASP HB3 H 3.048 0.000 . 807 338 83 ASP CA C 51.760 0.000 . 808 338 83 ASP CB C 38.983 0.000 . 809 338 83 ASP N N 112.401 0.000 . 810 339 84 SER H H 7.541 0.000 . 811 339 84 SER HA H 4.573 0.000 . 812 339 84 SER HB2 H 3.448 0.000 . 813 339 84 SER HB3 H 3.448 0.000 . 814 339 84 SER CA C 59.810 0.000 . 815 339 84 SER CB C 63.900 0.000 . 816 339 84 SER N N 112.715 0.000 . 817 340 85 LYS HA H 4.255 0.000 . 818 340 85 LYS HB2 H 1.786 0.000 . 819 340 85 LYS HB3 H 1.614 0.000 . 820 340 85 LYS HG2 H 1.453 0.000 . 821 340 85 LYS HG3 H 1.453 0.000 . 822 340 85 LYS CA C 58.760 0.000 . 823 340 85 LYS CB C 31.100 0.000 . 824 341 86 ALA H H 8.360 0.000 . 825 341 86 ALA HA H 4.437 0.000 . 826 341 86 ALA HB H 0.999 0.000 . 827 341 86 ALA CA C 52.080 0.000 . 828 341 86 ALA CB C 19.930 0.000 . 829 341 86 ALA N N 118.548 0.000 . 830 342 87 LYS H H 7.313 0.000 . 831 342 87 LYS HA H 4.288 0.000 . 832 342 87 LYS HB2 H 1.648 0.000 . 833 342 87 LYS HB3 H 1.852 0.000 . 834 342 87 LYS HG2 H 1.050 0.000 . 835 342 87 LYS HG3 H 1.050 0.000 . 836 342 87 LYS CA C 57.960 0.000 . 837 342 87 LYS CB C 34.405 0.000 . 838 342 87 LYS N N 115.380 0.000 . 839 343 88 GLU H H 7.969 0.000 . 840 343 88 GLU HA H 4.294 0.000 . 841 343 88 GLU HB2 H 1.824 0.000 . 842 343 88 GLU HB3 H 1.824 0.000 . 843 343 88 GLU HG2 H 2.105 0.000 . 844 343 88 GLU HG3 H 2.105 0.000 . 845 343 88 GLU CA C 56.180 0.000 . 846 343 88 GLU CB C 31.377 0.000 . 847 343 88 GLU N N 120.376 0.000 . 848 344 89 ASN HB2 H 2.667 0.000 . 849 344 89 ASN HB3 H 2.667 0.000 . 850 344 89 ASN HD21 H 7.194 0.000 . 851 344 89 ASN HD22 H 7.867 0.000 . 852 344 89 ASN ND2 N 114.201 0.000 . 853 347 92 TRP HD1 H 7.581 0.000 . 854 347 92 TRP HE1 H 10.820 0.000 . 855 347 92 TRP HE3 H 7.567 0.000 . 856 347 92 TRP HZ2 H 7.641 0.000 . 857 347 92 TRP HZ3 H 6.837 0.000 . 858 347 92 TRP HH2 H 7.159 0.000 . 859 347 92 TRP CD1 C 125.805 0.000 . 860 347 92 TRP CE3 C 120.852 0.000 . 861 347 92 TRP CZ2 C 115.605 0.000 . 862 347 92 TRP CZ3 C 120.651 0.000 . 863 347 92 TRP CH2 C 124.866 0.000 . 864 347 92 TRP NE1 N 130.466 0.000 . 865 349 94 THR H H 7.983 0.000 . 866 349 94 THR HA H 4.698 0.000 . 867 349 94 THR HB H 3.960 0.000 . 868 349 94 THR HG2 H 1.077 0.000 . 869 349 94 THR CA C 65.000 0.000 . 870 349 94 THR CB C 67.930 0.000 . 871 349 94 THR CG2 C 22.928 0.000 . 872 350 95 GLN H H 7.438 0.000 . 873 350 95 GLN HA H 4.157 0.000 . 874 350 95 GLN HB2 H 2.056 0.000 . 875 350 95 GLN HB3 H 2.056 0.000 . 876 350 95 GLN HG2 H 2.274 0.000 . 877 350 95 GLN HG3 H 2.274 0.000 . 878 350 95 GLN HE21 H 6.599 0.000 . 879 350 95 GLN HE22 H 7.228 0.000 . 880 350 95 GLN CA C 59.030 0.000 . 881 350 95 GLN CB C 28.000 0.000 . 882 350 95 GLN CG C 33.791 0.000 . 883 350 95 GLN N N 121.529 0.000 . 884 350 95 GLN NE2 N 110.654 0.000 . 885 351 96 LYS H H 7.748 0.000 . 886 351 96 LYS HA H 3.579 0.000 . 887 351 96 LYS HB2 H 0.439 0.000 . 888 351 96 LYS HB3 H 0.698 0.000 . 889 351 96 LYS HG2 H 1.071 0.000 . 890 351 96 LYS HG3 H 1.061 0.000 . 891 351 96 LYS HD2 H 1.229 0.000 . 892 351 96 LYS HD3 H 1.229 0.000 . 893 351 96 LYS CA C 60.040 0.000 . 894 351 96 LYS CB C 30.950 0.000 . 895 351 96 LYS CG C 25.858 0.000 . 896 351 96 LYS CD C 29.268 0.000 . 897 351 96 LYS CE C 41.881 0.000 . 898 351 96 LYS N N 119.327 0.000 . 899 352 97 TYR H H 8.069 0.000 . 900 352 97 TYR HA H 4.112 0.000 . 901 352 97 TYR HB2 H 3.143 0.000 . 902 352 97 TYR HB3 H 3.252 0.000 . 903 352 97 TYR HD1 H 7.301 0.000 . 904 352 97 TYR HD2 H 6.551 0.000 . 905 352 97 TYR HE1 H 6.746 0.000 . 906 352 97 TYR HE2 H 6.567 0.000 . 907 352 97 TYR CA C 62.100 0.000 . 908 352 97 TYR CB C 38.329 0.000 . 909 352 97 TYR CD1 C 134.074 0.000 . 910 352 97 TYR CD2 C 133.344 0.000 . 911 352 97 TYR CE1 C 119.464 0.000 . 912 352 97 TYR CE2 C 118.336 0.000 . 913 352 97 TYR N N 118.103 0.000 . 914 353 98 PHE H H 8.721 0.000 . 915 353 98 PHE HA H 4.157 0.000 . 916 353 98 PHE HB2 H 3.385 0.000 . 917 353 98 PHE HB3 H 3.196 0.000 . 918 353 98 PHE HD1 H 7.039 0.000 . 919 353 98 PHE HD2 H 7.124 0.000 . 920 353 98 PHE HE1 H 7.189 0.000 . 921 353 98 PHE HE2 H 7.016 0.000 . 922 353 98 PHE HZ H 6.863 0.000 . 923 353 98 PHE CA C 59.160 0.000 . 924 353 98 PHE CB C 39.527 0.000 . 925 353 98 PHE CD1 C 130.939 0.000 . 926 353 98 PHE CD2 C 131.093 0.000 . 927 353 98 PHE CE1 C 132.470 0.000 . 928 353 98 PHE CE2 C 130.360 0.000 . 929 353 98 PHE CZ C 128.541 0.000 . 930 353 98 PHE N N 124.575 0.000 . 931 354 99 VAL H H 8.334 0.000 . 932 354 99 VAL HA H 3.557 0.000 . 933 354 99 VAL HB H 1.813 0.000 . 934 354 99 VAL HG1 H 0.456 0.000 . 935 354 99 VAL HG2 H 0.590 0.000 . 936 354 99 VAL CA C 67.180 0.000 . 937 354 99 VAL CB C 31.312 0.000 . 938 354 99 VAL CG1 C 22.010 0.000 . 939 354 99 VAL CG2 C 20.991 0.000 . 940 354 99 VAL N N 116.854 0.000 . 941 355 100 ILE H H 7.981 0.000 . 942 355 100 ILE HA H 3.964 0.000 . 943 355 100 ILE HB H 2.025 0.000 . 944 355 100 ILE HG12 H 1.555 0.000 . 945 355 100 ILE HG13 H 1.660 0.000 . 946 355 100 ILE HG2 H 1.165 0.000 . 947 355 100 ILE HD1 H 1.010 0.000 . 948 355 100 ILE CA C 64.350 0.000 . 949 355 100 ILE CB C 37.464 0.000 . 950 355 100 ILE CG1 C 29.110 0.000 . 951 355 100 ILE CG2 C 17.541 0.000 . 952 355 100 ILE CD1 C 14.067 0.000 . 953 355 100 ILE N N 119.731 0.000 . 954 356 101 THR H H 7.651 0.000 . 955 356 101 THR HB H 3.978 0.000 . 956 356 101 THR HG2 H 1.117 0.000 . 957 356 101 THR CA C 67.450 0.000 . 958 356 101 THR CB C 68.810 0.000 . 959 356 101 THR CG2 C 21.343 0.000 . 960 356 101 THR N N 117.839 0.000 . 961 357 102 LEU H H 8.562 0.000 . 962 357 102 LEU HA H 3.656 0.000 . 963 357 102 LEU HB2 H 0.923 0.000 . 964 357 102 LEU HB3 H 1.535 0.000 . 965 357 102 LEU HG H 1.086 0.000 . 966 357 102 LEU HD1 H -0.031 0.000 . 967 357 102 LEU HD2 H 0.433 0.000 . 968 357 102 LEU CA C 58.260 0.000 . 969 357 102 LEU CB C 43.040 0.000 . 970 357 102 LEU CG C 26.427 0.000 . 971 357 102 LEU CD1 C 25.398 0.000 . 972 357 102 LEU CD2 C 23.505 0.000 . 973 357 102 LEU N N 119.301 0.000 . 974 358 103 SER H H 8.121 0.000 . 975 358 103 SER HA H 4.030 0.000 . 976 358 103 SER HB2 H 2.934 0.000 . 977 358 103 SER HB3 H 3.637 0.000 . 978 358 103 SER CA C 61.960 0.000 . 979 358 103 SER CB C 63.110 0.000 . 980 358 103 SER N N 112.379 0.000 . 981 359 104 LYS H H 8.465 0.000 . 982 359 104 LYS HA H 4.056 0.000 . 983 359 104 LYS HB2 H 1.968 0.000 . 984 359 104 LYS HB3 H 1.968 0.000 . 985 359 104 LYS HG2 H 2.018 0.000 . 986 359 104 LYS HG3 H 1.351 0.000 . 987 359 104 LYS HD2 H 1.754 0.000 . 988 359 104 LYS HD3 H 2.108 0.000 . 989 359 104 LYS HE2 H 2.935 0.000 . 990 359 104 LYS HE3 H 2.935 0.000 . 991 359 104 LYS CA C 59.916 0.000 . 992 359 104 LYS CB C 31.255 0.000 . 993 359 104 LYS CG C 25.531 0.000 . 994 359 104 LYS CD C 28.122 0.000 . 995 359 104 LYS N N 122.337 0.000 . 996 360 105 ALA H H 8.656 0.000 . 997 360 105 ALA HA H 3.416 0.000 . 998 360 105 ALA HB H 0.882 0.000 . 999 360 105 ALA CA C 55.199 0.000 . 1000 360 105 ALA CB C 17.860 0.000 . 1001 360 105 ALA N N 123.922 0.000 . 1002 361 106 TRP H H 8.555 0.000 . 1003 361 106 TRP HA H 4.672 0.000 . 1004 361 106 TRP HB2 H 3.149 0.000 . 1005 361 106 TRP HB3 H 3.200 0.000 . 1006 361 106 TRP HD1 H 7.002 0.000 . 1007 361 106 TRP HE1 H 9.948 0.000 . 1008 361 106 TRP HE3 H 7.601 0.000 . 1009 361 106 TRP HZ2 H 7.126 0.000 . 1010 361 106 TRP HZ3 H 6.663 0.000 . 1011 361 106 TRP HH2 H 6.763 0.000 . 1012 361 106 TRP CA C 58.548 0.000 . 1013 361 106 TRP CB C 30.233 0.000 . 1014 361 106 TRP CD1 C 126.677 0.000 . 1015 361 106 TRP CE3 C 122.124 0.000 . 1016 361 106 TRP CZ2 C 113.215 0.000 . 1017 361 106 TRP CZ3 C 120.748 0.000 . 1018 361 106 TRP CH2 C 123.067 0.000 . 1019 361 106 TRP N N 118.212 0.000 . 1020 361 106 TRP NE1 N 126.683 0.000 . 1021 362 107 SER H H 7.522 0.000 . 1022 362 107 SER HA H 3.948 0.000 . 1023 362 107 SER CA C 62.050 0.000 . 1024 362 107 SER CB C 62.830 0.000 . 1025 362 107 SER N N 111.762 0.000 . 1026 363 108 VAL H H 7.165 0.000 . 1027 363 108 VAL HA H 3.622 0.000 . 1028 363 108 VAL HB H 2.148 0.000 . 1029 363 108 VAL HG1 H 1.082 0.000 . 1030 363 108 VAL HG2 H 0.762 0.000 . 1031 363 108 VAL CA C 65.804 0.000 . 1032 363 108 VAL CB C 31.772 0.000 . 1033 363 108 VAL CG1 C 22.331 0.000 . 1034 363 108 VAL CG2 C 21.358 0.000 . 1035 363 108 VAL N N 120.476 0.000 . 1036 364 109 VAL H H 8.051 0.000 . 1037 364 109 VAL HA H 3.427 0.000 . 1038 364 109 VAL HB H 1.889 0.000 . 1039 364 109 VAL HG1 H 0.860 0.000 . 1040 364 109 VAL HG2 H 0.683 0.000 . 1041 364 109 VAL CA C 65.950 0.000 . 1042 364 109 VAL CB C 31.649 0.000 . 1043 364 109 VAL CG1 C 24.024 0.000 . 1044 364 109 VAL CG2 C 21.873 0.000 . 1045 364 109 VAL N N 119.835 0.000 . 1046 365 110 LYS H H 8.306 0.000 . 1047 365 110 LYS HA H 3.078 0.000 . 1048 365 110 LYS HB2 H 0.625 0.000 . 1049 365 110 LYS HB3 H 0.625 0.000 . 1050 365 110 LYS HG2 H 0.556 0.000 . 1051 365 110 LYS HG3 H 0.773 0.000 . 1052 365 110 LYS HD2 H 1.169 0.000 . 1053 365 110 LYS HD3 H 1.169 0.000 . 1054 365 110 LYS HE2 H 2.573 0.000 . 1055 365 110 LYS HE3 H 2.674 0.000 . 1056 365 110 LYS CA C 59.545 0.000 . 1057 365 110 LYS CB C 30.768 0.000 . 1058 365 110 LYS CG C 24.106 0.000 . 1059 365 110 LYS CD C 29.309 0.000 . 1060 365 110 LYS CE C 41.683 0.000 . 1061 365 110 LYS N N 119.542 0.000 . 1062 366 111 LYS H H 6.832 0.000 . 1063 366 111 LYS HA H 3.869 0.000 . 1064 366 111 LYS HB2 H 1.580 0.000 . 1065 366 111 LYS HB3 H 1.580 0.000 . 1066 366 111 LYS HG2 H 1.149 0.000 . 1067 366 111 LYS HG3 H 1.149 0.000 . 1068 366 111 LYS HD2 H 1.518 0.000 . 1069 366 111 LYS HD3 H 1.518 0.000 . 1070 366 111 LYS HE2 H 2.819 0.000 . 1071 366 111 LYS HE3 H 2.819 0.000 . 1072 366 111 LYS CA C 58.188 0.000 . 1073 366 111 LYS CB C 31.811 0.000 . 1074 366 111 LYS CG C 24.428 0.000 . 1075 366 111 LYS CD C 28.981 0.000 . 1076 366 111 LYS CE C 41.961 0.000 . 1077 366 111 LYS N N 116.290 0.000 . 1078 367 112 TYR H H 7.478 0.000 . 1079 367 112 TYR HA H 4.294 0.000 . 1080 367 112 TYR HB2 H 2.884 0.000 . 1081 367 112 TYR HB3 H 3.156 0.000 . 1082 367 112 TYR HD2 H 6.998 0.000 . 1083 367 112 TYR HE2 H 6.656 0.000 . 1084 367 112 TYR CA C 59.090 0.000 . 1085 367 112 TYR CB C 38.048 0.000 . 1086 367 112 TYR CD2 C 133.011 0.000 . 1087 367 112 TYR CE2 C 118.096 0.000 . 1088 367 112 TYR N N 118.384 0.000 . 1089 368 113 LEU H H 7.661 0.000 . 1090 368 113 LEU HA H 4.102 0.000 . 1091 368 113 LEU HB2 H 1.476 0.000 . 1092 368 113 LEU HB3 H 1.585 0.000 . 1093 368 113 LEU HG H 1.677 0.000 . 1094 368 113 LEU HD1 H 0.788 0.000 . 1095 368 113 LEU HD2 H 0.809 0.000 . 1096 368 113 LEU CA C 55.513 0.000 . 1097 368 113 LEU CB C 42.516 0.000 . 1098 368 113 LEU CG C 26.590 0.000 . 1099 368 113 LEU CD1 C 22.503 0.000 . 1100 368 113 LEU CD2 C 25.677 0.000 . 1101 368 113 LEU N N 119.142 0.000 . 1102 369 114 GLU H H 7.692 0.000 . 1103 369 114 GLU HA H 4.145 0.000 . 1104 369 114 GLU HB2 H 1.844 0.000 . 1105 369 114 GLU HB3 H 1.844 0.000 . 1106 369 114 GLU HG2 H 2.125 0.000 . 1107 369 114 GLU HG3 H 2.235 0.000 . 1108 369 114 GLU CA C 56.355 0.000 . 1109 369 114 GLU CB C 29.858 0.000 . 1110 369 114 GLU CG C 36.304 0.000 . 1111 369 114 GLU N N 119.374 0.000 . 1112 370 115 ALA H H 7.503 0.000 . 1113 370 115 ALA HA H 3.980 0.000 . 1114 370 115 ALA HB H 1.238 0.000 . 1115 370 115 ALA CA C 53.920 0.000 . 1116 370 115 ALA CB C 19.975 0.000 . 1117 370 115 ALA N N 129.50 0.000 . stop_ save_