data_34291 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the DNA-bound helix bundle domain from the functional pRN1 primase ; _BMRB_accession_number 34291 _BMRB_flat_file_name bmr34291.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 Lipps G. . . 3 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" 665 "13C chemical shifts" 303 "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 2018-10-17 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 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 'DNA template of the pRN1 primase' ############################## # 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 . _Details 'helix bundle domain of the functional pRN1 primase' _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_ #################### # 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_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] DNA-bound helix bundle domain, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 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' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.7 mM [U-100% 13C] DNA-bound helix bundle domain, 0.7 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 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' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 1.1 mM [U-99% 15N] DNA-bound helix bundle domain, 1.1 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.1 mM '[U-99% 15N]' $entity_1 1.1 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM DNA-bound helix bundle domain, 1.0 mM DNA (5'-D(*CP*TP*GP*TP*GP*CP*TP*CP*A)-3'), 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' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _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_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' 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_ ######################### # 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_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D-F1fF2f-NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-F1fF2f-NOESY _Sample_label $sample_2 save_ save_2D-F2f-NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-F2f-NOESY _Sample_label $sample_2 save_ save_3D_13C-aliphatic_Hfiltered-Hedited_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aliphatic Hfiltered-Hedited NOESY' _Sample_label $sample_2 save_ save_3D_13C-aromatic_Hfiltered-Hedited_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aromatic Hfiltered-Hedited NOESY' _Sample_label $sample_2 save_ save_3D_13C-aliphatic_Hfiltered-Hedited_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aliphatic Hfiltered-Hedited NOESY' _Sample_label $sample_2 save_ save_3D_13C-aromatic_Hfiltered-Hedited_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-aromatic Hfiltered-Hedited NOESY' _Sample_label $sample_2 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' 100 . mM pH 5.5 . pH pressure 1 . atm temperature 323 . 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' 100 . mM pH 5.5 . 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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 . . . 1.0 water N 15 protons ppm 4.7 internal direct . . . 1.0 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 C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-15N HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 2D-F1fF2f-NOESY 2D-F2f-NOESY '3D 13C-aliphatic Hfiltered-Hedited NOESY' '3D 13C-aromatic Hfiltered-Hedited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 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 6.210 0.000 . 2 1 1 DC H2' H 2.293 0.000 . 3 1 1 DC H2'' H 2.577 0.000 . 4 1 1 DC H3' H 4.759 0.000 . 5 1 1 DC H4' H 4.189 0.000 . 6 1 1 DC H5 H 6.015 0.000 . 7 1 1 DC H5' H 3.810 0.000 . 8 1 1 DC H5'' H 3.810 0.000 . 9 1 1 DC H6 H 7.791 0.000 . 10 2 2 DT H1' H 6.164 0.000 . 11 2 2 DT H2' H 2.036 0.000 . 12 2 2 DT H2'' H 2.372 0.000 . 13 2 2 DT H3' H 4.817 0.000 . 14 2 2 DT H4' H 4.181 0.000 . 15 2 2 DT H5' H 3.989 0.000 . 16 2 2 DT H5'' H 3.989 0.000 . 17 2 2 DT H6 H 7.526 0.000 . 18 2 2 DT H71 H 1.905 0.000 . 19 2 2 DT H72 H 1.905 0.000 . 20 2 2 DT H73 H 1.905 0.000 . 21 3 3 DG H1' H 6.068 0.000 . 22 3 3 DG H2' H 2.631 0.000 . 23 3 3 DG H2'' H 2.753 0.000 . 24 3 3 DG H3' H 4.960 0.000 . 25 3 3 DG H4' H 4.369 0.000 . 26 3 3 DG H5' H 4.173 0.000 . 27 3 3 DG H5'' H 4.173 0.000 . 28 3 3 DG H8 H 7.891 0.000 . 29 4 4 DT H1' H 6.044 0.000 . 30 4 4 DT H2' H 2.599 0.000 . 31 4 4 DT H2'' H 2.740 0.000 . 32 4 4 DT H3' H 4.741 0.000 . 33 4 4 DT H4' H 4.160 0.000 . 34 4 4 DT H5' H 4.088 0.000 . 35 4 4 DT H5'' H 4.088 0.000 . 36 4 4 DT H6 H 7.216 0.000 . 37 4 4 DT H71 H 1.761 0.000 . 38 4 4 DT H72 H 1.761 0.000 . 39 4 4 DT H73 H 1.761 0.000 . 40 5 5 DG H1' H 6.062 0.000 . 41 5 5 DG H2' H 2.336 0.000 . 42 5 5 DG H2'' H 2.622 0.000 . 43 5 5 DG H3' H 4.918 0.000 . 44 5 5 DG H4' H 4.171 0.000 . 45 5 5 DG H5' H 4.173 0.000 . 46 5 5 DG H5'' H 4.173 0.000 . 47 5 5 DG H8 H 7.884 0.000 . 48 6 6 DC H1' H 6.308 0.000 . 49 6 6 DC H2' H 2.328 0.000 . 50 6 6 DC H2'' H 2.646 0.000 . 51 6 6 DC H3' H 4.909 0.000 . 52 6 6 DC H4' H 4.415 0.000 . 53 6 6 DC H5 H 6.036 0.000 . 54 6 6 DC H5' H 4.298 0.000 . 55 6 6 DC H5'' H 4.184 0.000 . 56 6 6 DC H6 H 7.861 0.000 . 57 7 7 DT H1' H 6.241 0.000 . 58 7 7 DT H2' H 2.313 0.000 . 59 7 7 DT H2'' H 2.506 0.000 . 60 7 7 DT H3' H 4.898 0.000 . 61 7 7 DT H4' H 4.361 0.000 . 62 7 7 DT H5' H 4.173 0.000 . 63 7 7 DT H5'' H 4.173 0.000 . 64 7 7 DT H6 H 7.623 0.000 . 65 7 7 DT H71 H 1.877 0.000 . 66 7 7 DT H72 H 1.877 0.000 . 67 7 7 DT H73 H 1.877 0.000 . 68 8 8 DC H1' H 6.209 0.000 . 69 8 8 DC H2' H 2.004 0.000 . 70 8 8 DC H2'' H 2.423 0.000 . 71 8 8 DC H3' H 4.827 0.000 . 72 8 8 DC H4' H 4.253 0.000 . 73 8 8 DC H5 H 6.082 0.000 . 74 8 8 DC H5' H 4.068 0.000 . 75 8 8 DC H5'' H 4.068 0.000 . 76 8 8 DC H6 H 7.727 0.000 . 77 9 9 DA H1' H 6.484 0.000 . 78 9 9 DA H2' H 2.636 0.000 . 79 9 9 DA H2'' H 2.861 0.000 . 80 9 9 DA H3' H 4.792 0.000 . 81 9 9 DA H4' H 4.148 0.000 . 82 9 9 DA H8 H 8.438 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 C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-15N HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 2D-F1fF2f-NOESY 2D-F2f-NOESY '3D 13C-aliphatic Hfiltered-Hedited NOESY' '3D 13C-aromatic Hfiltered-Hedited NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 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 1 257 2 VAL H H 8.361 0.007 . 2 257 2 VAL HA H 4.187 0.003 . 3 257 2 VAL HB H 2.339 0.007 . 4 257 2 VAL HG1 H 1.174 0.002 . 5 257 2 VAL HG2 H 1.174 0.002 . 6 257 2 VAL CA C 64.261 0.000 . 7 257 2 VAL CB C 32.401 0.000 . 8 257 2 VAL CG1 C 21.630 0.000 . 9 257 2 VAL N N 121.227 0.000 . 10 258 3 VAL H H 8.002 0.001 . 11 258 3 VAL HA H 4.061 0.002 . 12 258 3 VAL HB H 2.250 0.001 . 13 258 3 VAL HG1 H 1.155 0.001 . 14 258 3 VAL HG2 H 1.155 0.001 . 15 258 3 VAL CA C 64.096 0.000 . 16 258 3 VAL CB C 32.507 0.000 . 17 258 3 VAL CG1 C 21.426 0.000 . 18 258 3 VAL N N 121.983 0.000 . 19 259 4 GLU H H 8.367 0.001 . 20 259 4 GLU HA H 4.467 0.002 . 21 259 4 GLU HB2 H 2.319 0.003 . 22 259 4 GLU HB3 H 2.319 0.003 . 23 259 4 GLU HG2 H 2.530 0.000 . 24 259 4 GLU HG3 H 2.530 0.000 . 25 259 4 GLU CA C 57.976 0.000 . 26 259 4 GLU CB C 30.110 0.000 . 27 259 4 GLU CG C 36.892 0.000 . 28 259 4 GLU N N 122.162 0.000 . 29 260 5 PHE H H 8.691 0.001 . 30 260 5 PHE HA H 4.547 0.001 . 31 260 5 PHE HB2 H 3.426 0.004 . 32 260 5 PHE HB3 H 3.426 0.004 . 33 260 5 PHE HD2 H 7.444 0.005 . 34 260 5 PHE HE2 H 6.961 0.002 . 35 260 5 PHE HZ H 7.277 0.012 . 36 260 5 PHE CB C 39.281 0.010 . 37 260 5 PHE CD2 C 132.343 0.000 . 38 260 5 PHE CE2 C 131.839 0.000 . 39 260 5 PHE CZ C 129.085 0.000 . 40 260 5 PHE N N 122.030 0.000 . 41 261 6 GLU H H 8.583 0.003 . 42 261 6 GLU HA H 4.093 0.003 . 43 261 6 GLU HB2 H 2.335 0.008 . 44 261 6 GLU HB3 H 2.217 0.000 . 45 261 6 GLU HG2 H 2.541 0.004 . 46 261 6 GLU HG3 H 2.541 0.004 . 47 261 6 GLU CA C 59.721 0.000 . 48 261 6 GLU CB C 29.159 0.000 . 49 261 6 GLU CG C 36.208 0.006 . 50 261 6 GLU N N 118.544 0.000 . 51 262 7 GLU H H 7.802 0.001 . 52 262 7 GLU HA H 4.220 0.002 . 53 262 7 GLU HB2 H 2.248 0.000 . 54 262 7 GLU HB3 H 2.248 0.000 . 55 262 7 GLU HG2 H 2.477 0.004 . 56 262 7 GLU HG3 H 2.477 0.004 . 57 262 7 GLU CA C 58.982 0.000 . 58 262 7 GLU CB C 29.473 0.000 . 59 262 7 GLU CG C 36.228 0.000 . 60 262 7 GLU N N 117.545 0.000 . 61 263 8 LEU H H 7.776 0.005 . 62 263 8 LEU HA H 4.264 0.001 . 63 263 8 LEU HB2 H 1.884 0.000 . 64 263 8 LEU HB3 H 1.699 0.003 . 65 263 8 LEU HG H 1.440 0.000 . 66 263 8 LEU HD1 H 0.970 0.001 . 67 263 8 LEU HD2 H 0.970 0.001 . 68 263 8 LEU CA C 57.836 0.000 . 69 263 8 LEU CB C 41.478 0.001 . 70 263 8 LEU CG C 26.987 0.000 . 71 263 8 LEU CD1 C 23.317 0.000 . 72 263 8 LEU CD2 C 23.317 0.000 . 73 263 8 LEU N N 122.163 0.000 . 74 264 9 ARG H H 8.754 0.001 . 75 264 9 ARG HB2 H 1.733 0.017 . 76 264 9 ARG HB3 H 1.733 0.017 . 77 264 9 ARG HG2 H 1.431 0.006 . 78 264 9 ARG HG3 H 1.431 0.006 . 79 264 9 ARG HD2 H 3.288 0.002 . 80 264 9 ARG HD3 H 3.288 0.002 . 81 264 9 ARG CB C 29.562 0.000 . 82 264 9 ARG CG C 27.481 0.000 . 83 264 9 ARG CD C 43.345 0.002 . 84 264 9 ARG N N 118.707 0.000 . 85 265 10 LYS H H 7.569 0.001 . 86 265 10 LYS HA H 3.973 0.002 . 87 265 10 LYS HB2 H 2.034 0.000 . 88 265 10 LYS HB3 H 2.034 0.000 . 89 265 10 LYS HG2 H 1.554 0.000 . 90 265 10 LYS HG3 H 1.554 0.000 . 91 265 10 LYS HE2 H 3.120 0.007 . 92 265 10 LYS HE3 H 3.120 0.007 . 93 265 10 LYS CA C 60.033 0.000 . 94 265 10 LYS CB C 32.701 0.000 . 95 265 10 LYS CG C 25.544 0.009 . 96 265 10 LYS CE C 42.263 0.002 . 97 265 10 LYS N N 115.661 0.000 . 98 266 11 GLU H H 7.418 0.000 . 99 266 11 GLU HA H 4.136 0.000 . 100 266 11 GLU HB2 H 2.207 0.000 . 101 266 11 GLU HB3 H 2.214 0.000 . 102 266 11 GLU HG2 H 2.415 0.000 . 103 266 11 GLU HG3 H 2.373 0.000 . 104 266 11 GLU CB C 29.618 0.000 . 105 266 11 GLU CG C 35.843 0.000 . 106 266 11 GLU N N 119.518 0.000 . 107 267 12 LEU H H 8.289 0.003 . 108 267 12 LEU HA H 3.437 0.002 . 109 267 12 LEU HB2 H 1.995 0.004 . 110 267 12 LEU HB3 H 1.627 0.000 . 111 267 12 LEU HG H 0.629 0.002 . 112 267 12 LEU HD1 H -0.103 0.002 . 113 267 12 LEU HD2 H -0.103 0.002 . 114 267 12 LEU CA C 57.924 0.000 . 115 267 12 LEU CB C 39.769 0.002 . 116 267 12 LEU CG C 25.862 0.000 . 117 267 12 LEU CD1 C 20.950 0.000 . 118 267 12 LEU CD2 C 20.950 0.000 . 119 267 12 LEU N N 118.416 0.000 . 120 268 13 VAL H H 8.638 0.001 . 121 268 13 VAL HA H 3.618 0.000 . 122 268 13 VAL HB H 2.255 0.000 . 123 268 13 VAL HG1 H 1.120 0.002 . 124 268 13 VAL HG2 H 1.200 0.000 . 125 268 13 VAL CB C 31.552 0.000 . 126 268 13 VAL CG1 C 21.490 0.000 . 127 268 13 VAL CG2 C 23.015 0.000 . 128 268 13 VAL N N 118.793 0.000 . 129 269 14 LYS H H 7.428 0.003 . 130 269 14 LYS HA H 4.233 0.004 . 131 269 14 LYS HB2 H 2.087 0.004 . 132 269 14 LYS HB3 H 2.087 0.004 . 133 269 14 LYS HG2 H 1.749 0.000 . 134 269 14 LYS HG3 H 1.664 0.007 . 135 269 14 LYS HD2 H 1.871 0.011 . 136 269 14 LYS HD3 H 1.871 0.011 . 137 269 14 LYS HE2 H 3.135 0.003 . 138 269 14 LYS HE3 H 3.135 0.003 . 139 269 14 LYS CA C 58.900 0.000 . 140 269 14 LYS CB C 32.461 0.000 . 141 269 14 LYS CG C 25.160 0.003 . 142 269 14 LYS CD C 29.610 0.002 . 143 269 14 LYS CE C 42.295 0.000 . 144 269 14 LYS N N 119.466 0.000 . 145 270 15 ARG H H 7.429 0.008 . 146 270 15 ARG HA H 4.456 0.002 . 147 270 15 ARG HB2 H 2.217 0.005 . 148 270 15 ARG HB3 H 1.799 0.000 . 149 270 15 ARG HG2 H 1.974 0.000 . 150 270 15 ARG HG3 H 1.974 0.000 . 151 270 15 ARG HD2 H 3.443 0.008 . 152 270 15 ARG HD3 H 3.351 0.000 . 153 270 15 ARG CA C 54.927 0.000 . 154 270 15 ARG CB C 30.267 0.001 . 155 270 15 ARG CG C 27.388 0.000 . 156 270 15 ARG CD C 43.248 0.000 . 157 270 15 ARG N N 115.245 0.000 . 158 271 16 ASP H H 7.042 0.000 . 159 271 16 ASP HA H 4.836 0.007 . 160 271 16 ASP HB2 H 2.888 0.003 . 161 271 16 ASP HB3 H 2.922 0.005 . 162 271 16 ASP CA C 56.507 0.000 . 163 271 16 ASP CB C 45.105 0.003 . 164 271 16 ASP N N 121.632 0.000 . 165 272 17 SER H H 8.862 0.000 . 166 272 17 SER HA H 4.467 0.005 . 167 272 17 SER HB2 H 4.330 0.007 . 168 272 17 SER HB3 H 4.293 0.013 . 169 272 17 SER CA C 60.192 0.000 . 170 272 17 SER CB C 64.407 0.002 . 171 272 17 SER N N 118.654 0.000 . 172 273 18 GLY H H 9.092 0.000 . 173 273 18 GLY HA3 H 3.905 0.003 . 174 273 18 GLY CA C 45.948 0.010 . 175 273 18 GLY N N 111.307 0.000 . 176 274 19 LYS H H 7.957 0.000 . 177 274 19 LYS HB2 H 1.730 0.000 . 178 274 19 LYS HB3 H 1.730 0.000 . 179 274 19 LYS HG2 H 1.555 0.000 . 180 274 19 LYS HG3 H 1.551 0.000 . 181 274 19 LYS HE2 H 3.121 0.000 . 182 274 19 LYS HE3 H 3.121 0.000 . 183 274 19 LYS CB C 33.906 0.000 . 184 274 19 LYS CG C 25.759 0.000 . 185 274 19 LYS CE C 42.266 0.000 . 186 274 19 LYS N N 121.184 0.000 . 187 276 21 VAL H H 9.050 0.000 . 188 276 21 VAL HA H 3.781 0.000 . 189 276 21 VAL HB H 2.236 0.003 . 190 276 21 VAL HG1 H 1.229 0.016 . 191 276 21 VAL HG2 H 1.107 0.003 . 192 276 21 VAL CA C 67.610 0.000 . 193 276 21 VAL CB C 31.651 0.000 . 194 276 21 VAL CG1 C 22.707 0.000 . 195 276 21 VAL CG2 C 21.444 0.000 . 196 276 21 VAL N N 122.195 0.000 . 197 277 22 GLU H H 9.472 0.000 . 198 277 22 GLU HA H 4.177 0.001 . 199 277 22 GLU HB2 H 2.203 0.001 . 200 277 22 GLU HB3 H 2.203 0.001 . 201 277 22 GLU HG2 H 2.515 0.010 . 202 277 22 GLU HG3 H 2.515 0.010 . 203 277 22 GLU CA C 60.295 0.000 . 204 277 22 GLU CB C 28.992 0.000 . 205 277 22 GLU CG C 36.397 0.000 . 206 277 22 GLU N N 117.631 0.000 . 207 278 23 LYS H H 7.224 0.000 . 208 278 23 LYS HA H 4.462 0.002 . 209 278 23 LYS HB2 H 2.142 0.001 . 210 278 23 LYS HB3 H 2.088 0.000 . 211 278 23 LYS HG2 H 1.718 0.005 . 212 278 23 LYS HG3 H 1.688 0.007 . 213 278 23 LYS HD2 H 1.70 0.000 . 214 278 23 LYS HD3 H 2.197 0.003 . 215 278 23 LYS HE2 H 3.164 0.000 . 216 278 23 LYS HE3 H 3.164 0.000 . 217 278 23 LYS CB C 32.171 0.000 . 218 278 23 LYS CG C 24.541 0.000 . 219 278 23 LYS CD C 27.859 0.000 . 220 278 23 LYS N N 118.865 0.000 . 221 279 24 ILE H H 8.161 0.000 . 222 279 24 ILE HA H 3.789 0.000 . 223 279 24 ILE HB H 2.160 0.003 . 224 279 24 ILE HG12 H 1.687 0.003 . 225 279 24 ILE HG13 H 1.103 0.000 . 226 279 24 ILE HG2 H 1.012 0.000 . 227 279 24 ILE HD1 H 1.064 0.001 . 228 279 24 ILE CB C 38.237 0.000 . 229 279 24 ILE CG1 C 28.537 0.000 . 230 279 24 ILE CG2 C 18.304 0.000 . 231 279 24 ILE CD1 C 14.703 0.000 . 232 279 24 ILE N N 122.019 0.000 . 233 280 25 LYS H H 8.275 0.000 . 234 280 25 LYS HA H 3.822 0.001 . 235 280 25 LYS HB2 H 1.986 0.002 . 236 280 25 LYS HB3 H 1.944 0.000 . 237 280 25 LYS HG2 H 1.793 0.000 . 238 280 25 LYS HG3 H 1.346 0.005 . 239 280 25 LYS HE2 H 3.120 0.007 . 240 280 25 LYS HE3 H 3.120 0.007 . 241 280 25 LYS CA C 61.103 0.000 . 242 280 25 LYS CB C 32.529 0.000 . 243 280 25 LYS CG C 26.636 0.000 . 244 280 25 LYS CE C 42.269 0.000 . 245 280 25 LYS N N 116.686 0.000 . 246 281 26 GLU H H 7.454 0.000 . 247 281 26 GLU HA H 4.137 0.000 . 248 281 26 GLU HB2 H 2.331 0.002 . 249 281 26 GLU HB3 H 2.331 0.002 . 250 281 26 GLU HG2 H 2.538 0.002 . 251 281 26 GLU HG3 H 2.328 0.004 . 252 281 26 GLU CA C 59.819 0.000 . 253 281 26 GLU CB C 30.033 0.006 . 254 281 26 GLU CG C 36.257 0.000 . 255 281 26 GLU N N 118.231 0.000 . 256 282 27 GLU H H 8.447 0.000 . 257 282 27 GLU HA H 4.093 0.001 . 258 282 27 GLU HB2 H 2.359 0.004 . 259 282 27 GLU HB3 H 2.215 0.000 . 260 282 27 GLU HG2 H 2.667 0.001 . 261 282 27 GLU HG3 H 2.387 0.005 . 262 282 27 GLU CA C 59.769 0.000 . 263 282 27 GLU CB C 29.999 0.000 . 264 282 27 GLU CG C 36.858 0.000 . 265 282 27 GLU N N 119.519 0.000 . 266 283 28 ILE H H 8.477 0.000 . 267 283 28 ILE HA H 3.926 0.000 . 268 283 28 ILE HB H 2.056 0.005 . 269 283 28 ILE HG12 H 1.317 0.000 . 270 283 28 ILE HG13 H 2.013 0.000 . 271 283 28 ILE HG2 H 0.893 0.004 . 272 283 28 ILE HD1 H 0.916 0.003 . 273 283 28 ILE CB C 38.640 0.000 . 274 283 28 ILE CG1 C 28.846 0.000 . 275 283 28 ILE CG2 C 17.187 0.057 . 276 283 28 ILE CD1 C 14.094 0.061 . 277 283 28 ILE N N 117.018 0.000 . 278 284 29 CYS H H 8.514 0.000 . 279 284 29 CYS HA H 4.456 0.010 . 280 284 29 CYS HB2 H 3.331 0.000 . 281 284 29 CYS HB3 H 3.331 0.000 . 282 284 29 CYS CA C 58.456 0.000 . 283 284 29 CYS CB C 40.998 0.000 . 284 284 29 CYS N N 113.983 0.000 . 285 285 30 THR H H 7.803 0.000 . 286 285 30 THR HA H 4.095 0.000 . 287 285 30 THR HB H 4.675 0.000 . 288 285 30 THR HG2 H 1.536 0.003 . 289 285 30 THR CG2 C 21.665 0.001 . 290 285 30 THR N N 109.950 0.000 . 291 286 31 LYS H H 7.185 0.000 . 292 286 31 LYS HA H 4.876 0.002 . 293 286 31 LYS HB2 H 2.192 0.003 . 294 286 31 LYS HB3 H 1.950 0.004 . 295 286 31 LYS HG2 H 1.762 0.000 . 296 286 31 LYS HG3 H 1.598 0.000 . 297 286 31 LYS HD2 H 1.883 0.004 . 298 286 31 LYS HD3 H 1.883 0.004 . 299 286 31 LYS HE2 H 3.201 0.000 . 300 286 31 LYS HE3 H 3.201 0.000 . 301 286 31 LYS CA C 55.388 0.000 . 302 286 31 LYS CB C 31.760 0.003 . 303 286 31 LYS CG C 24.995 0.000 . 304 286 31 LYS CD C 29.145 0.000 . 305 286 31 LYS N N 122.391 0.000 . 306 292 37 ILE H H 8.642 0.000 . 307 292 37 ILE HA H 3.598 0.000 . 308 292 37 ILE HB H 1.837 0.000 . 309 292 37 ILE HG12 H 1.353 0.000 . 310 292 37 ILE HG13 H 0.345 0.000 . 311 292 37 ILE HG2 H 0.564 0.000 . 312 292 37 ILE HD1 H 0.698 0.000 . 313 292 37 ILE CB C 35.092 0.000 . 314 292 37 ILE CG1 C 26.713 0.000 . 315 292 37 ILE CG2 C 17.567 0.000 . 316 292 37 ILE CD1 C 9.880 0.000 . 317 292 37 ILE N N 120.843 0.000 . 318 294 39 GLU H H 8.562 0.000 . 319 294 39 GLU HA H 4.106 0.000 . 320 294 39 GLU HB2 H 2.317 0.000 . 321 294 39 GLU HB3 H 1.893 0.000 . 322 294 39 GLU HG2 H 2.559 0.000 . 323 294 39 GLU HG3 H 2.386 0.000 . 324 294 39 GLU CB C 29.790 0.000 . 325 294 39 GLU CG C 36.928 0.000 . 326 294 39 GLU N N 116.428 0.000 . 327 295 40 ILE H H 8.171 0.000 . 328 295 40 ILE HA H 4.214 0.000 . 329 295 40 ILE HB H 2.120 0.000 . 330 295 40 ILE HG12 H 2.061 0.000 . 331 295 40 ILE HG13 H 1.437 0.000 . 332 295 40 ILE HG2 H 1.044 0.000 . 333 295 40 ILE HD1 H 0.675 0.000 . 334 295 40 ILE CB C 37.443 0.000 . 335 295 40 ILE CG1 C 28.070 0.000 . 336 295 40 ILE CG2 C 17.985 0.000 . 337 295 40 ILE CD1 C 11.004 0.000 . 338 295 40 ILE N N 115.783 0.000 . 339 296 41 ILE H H 8.686 0.000 . 340 296 41 ILE HA H 4.273 0.000 . 341 296 41 ILE HB H 2.353 0.000 . 342 296 41 ILE HG12 H 1.657 0.000 . 343 296 41 ILE HG13 H 1.687 0.000 . 344 296 41 ILE HG2 H 1.009 0.000 . 345 296 41 ILE HD1 H 1.055 0.000 . 346 296 41 ILE CA C 62.977 0.000 . 347 296 41 ILE CB C 36.435 0.000 . 348 296 41 ILE CG1 C 28.720 0.000 . 349 296 41 ILE CG2 C 17.504 0.000 . 350 296 41 ILE CD1 C 12.267 0.000 . 351 296 41 ILE N N 116.094 0.000 . 352 297 42 CYS H H 8.623 0.000 . 353 297 42 CYS HA H 4.833 0.000 . 354 297 42 CYS HB2 H 3.877 0.000 . 355 297 42 CYS HB3 H 3.525 0.000 . 356 297 42 CYS CB C 39.071 0.000 . 357 297 42 CYS N N 116.188 0.000 . 358 298 43 GLU H H 7.658 0.000 . 359 298 43 GLU HA H 4.681 0.000 . 360 298 43 GLU HB2 H 2.415 0.000 . 361 298 43 GLU HB3 H 2.560 0.000 . 362 298 43 GLU HG2 H 2.369 0.000 . 363 298 43 GLU HG3 H 2.254 0.000 . 364 298 43 GLU CB C 29.726 0.000 . 365 298 43 GLU CG C 36.116 0.000 . 366 298 43 GLU N N 116.015 0.000 . 367 299 44 ASN H H 7.151 0.001 . 368 299 44 ASN HA H 4.741 0.003 . 369 299 44 ASN HB2 H 3.267 0.000 . 370 299 44 ASN HB3 H 2.876 0.000 . 371 299 44 ASN CB C 37.676 0.002 . 372 299 44 ASN N N 113.400 0.000 . 373 300 45 LYS H H 8.232 0.003 . 374 300 45 LYS HA H 4.204 0.003 . 375 300 45 LYS HB2 H 2.168 0.012 . 376 300 45 LYS HB3 H 1.591 0.000 . 377 300 45 LYS HG2 H 1.644 0.000 . 378 300 45 LYS HG3 H 1.537 0.000 . 379 300 45 LYS HD2 H 1.701 0.000 . 380 300 45 LYS HD3 H 1.701 0.000 . 381 300 45 LYS HE2 H 3.275 0.000 . 382 300 45 LYS HE3 H 3.118 0.000 . 383 300 45 LYS CB C 33.672 0.000 . 384 300 45 LYS CG C 26.437 0.000 . 385 300 45 LYS CD C 29.288 0.000 . 386 300 45 LYS CE C 43.164 0.000 . 387 300 45 LYS N N 117.633 0.000 . 388 301 46 THR H H 8.612 0.001 . 389 301 46 THR HA H 4.500 0.002 . 390 301 46 THR HB H 5.146 0.000 . 391 301 46 THR HG2 H 1.358 0.003 . 392 301 46 THR CA C 59.900 0.000 . 393 301 46 THR CB C 70.381 0.000 . 394 301 46 THR CG2 C 22.277 0.000 . 395 301 46 THR N N 108.325 0.000 . 396 302 47 TYR H H 10.090 0.001 . 397 302 47 TYR HA H 4.686 0.006 . 398 302 47 TYR HB2 H 3.064 0.000 . 399 302 47 TYR HB3 H 3.432 0.001 . 400 302 47 TYR HD1 H 6.919 0.000 . 401 302 47 TYR HD2 H 7.296 0.001 . 402 302 47 TYR HE2 H 6.945 0.000 . 403 302 47 TYR CB C 35.439 0.006 . 404 302 47 TYR CD2 C 133.227 0.000 . 405 302 47 TYR CE2 C 118.298 0.000 . 406 302 47 TYR N N 122.493 0.000 . 407 303 48 ALA H H 9.256 0.000 . 408 303 48 ALA HA H 4.351 0.001 . 409 303 48 ALA HB H 1.618 0.001 . 410 303 48 ALA CA C 54.922 0.000 . 411 303 48 ALA CB C 18.367 0.000 . 412 303 48 ALA N N 122.338 0.000 . 413 304 49 ASP H H 7.949 0.003 . 414 304 49 ASP HA H 4.507 0.003 . 415 304 49 ASP HB2 H 3.286 0.000 . 416 304 49 ASP HB3 H 2.813 0.007 . 417 304 49 ASP CA C 57.447 0.000 . 418 304 49 ASP CB C 41.918 0.009 . 419 304 49 ASP N N 117.650 0.000 . 420 305 50 VAL H H 7.556 0.002 . 421 305 50 VAL HA H 4.489 0.003 . 422 305 50 VAL HB H 2.541 0.003 . 423 305 50 VAL HG1 H 1.215 0.001 . 424 305 50 VAL HG2 H 1.050 0.000 . 425 305 50 VAL CA C 61.016 0.000 . 426 305 50 VAL CB C 31.673 0.000 . 427 305 50 VAL CG1 C 22.054 0.000 . 428 305 50 VAL CG2 C 20.654 0.000 . 429 305 50 VAL N N 111.488 0.000 . 430 306 51 ASN H H 8.167 0.001 . 431 306 51 ASN HA H 4.462 0.001 . 432 306 51 ASN HB2 H 3.407 0.000 . 433 306 51 ASN HB3 H 2.837 0.003 . 434 306 51 ASN CA C 54.271 0.000 . 435 306 51 ASN CB C 37.216 0.001 . 436 306 51 ASN N N 118.145 0.000 . 437 307 52 ILE H H 7.778 0.000 . 438 307 52 ILE HB H 1.686 0.001 . 439 307 52 ILE HG12 H 1.703 0.006 . 440 307 52 ILE HG13 H 1.493 0.000 . 441 307 52 ILE HG2 H 0.869 0.000 . 442 307 52 ILE HD1 H 0.841 0.002 . 443 307 52 ILE CB C 42.259 0.000 . 444 307 52 ILE CG1 C 29.005 0.000 . 445 307 52 ILE CG2 C 16.739 0.000 . 446 307 52 ILE CD1 C 14.162 0.000 . 447 307 52 ILE N N 118.188 0.000 . 448 308 53 ASP H H 8.118 0.003 . 449 308 53 ASP HA H 4.569 0.000 . 450 308 53 ASP HB2 H 2.930 0.007 . 451 308 53 ASP HB3 H 2.641 0.000 . 452 308 53 ASP CA C 55.046 0.000 . 453 308 53 ASP CB C 43.188 0.006 . 454 308 53 ASP N N 126.263 0.000 . 455 309 54 ARG H H 8.526 0.001 . 456 309 54 ARG HA H 4.704 0.000 . 457 309 54 ARG HB2 H 2.161 0.006 . 458 309 54 ARG HB3 H 2.043 0.000 . 459 309 54 ARG HD2 H 3.691 0.000 . 460 309 54 ARG HD3 H 3.574 0.000 . 461 309 54 ARG CB C 31.207 0.003 . 462 309 54 ARG CG C 27.200 0.000 . 463 309 54 ARG CD C 44.840 0.000 . 464 309 54 ARG N N 124.051 0.000 . 465 310 55 SER H H 8.422 0.001 . 466 310 55 SER HA H 4.803 0.002 . 467 310 55 SER HB2 H 4.132 0.000 . 468 310 55 SER HB3 H 4.013 0.002 . 469 310 55 SER CA C 61.506 0.000 . 470 310 55 SER CB C 62.755 0.055 . 471 310 55 SER N N 115.625 0.000 . 472 311 56 ARG H H 8.144 0.002 . 473 311 56 ARG HA H 4.409 0.003 . 474 311 56 ARG HB2 H 2.097 0.002 . 475 311 56 ARG HB3 H 2.097 0.002 . 476 311 56 ARG HG2 H 2.104 0.003 . 477 311 56 ARG HG3 H 2.104 0.003 . 478 311 56 ARG HD2 H 3.466 0.004 . 479 311 56 ARG HD3 H 3.466 0.004 . 480 311 56 ARG CA C 59.798 0.000 . 481 311 56 ARG CB C 30.272 0.003 . 482 311 56 ARG CG C 29.010 0.000 . 483 311 56 ARG CD C 43.463 0.000 . 484 311 56 ARG N N 126.075 0.000 . 485 312 57 GLY H H 8.800 0.005 . 486 312 57 GLY HA2 H 3.560 0.000 . 487 312 57 GLY HA3 H 2.988 0.002 . 488 312 57 GLY CA C 48.373 0.029 . 489 312 57 GLY N N 108.148 0.000 . 490 313 58 ASP H H 7.861 0.002 . 491 313 58 ASP HA H 4.698 0.005 . 492 313 58 ASP HB2 H 3.315 0.000 . 493 313 58 ASP HB3 H 2.817 0.003 . 494 313 58 ASP CB C 40.476 0.005 . 495 313 58 ASP N N 119.731 0.000 . 496 314 59 TRP H H 8.048 0.003 . 497 314 59 TRP HA H 4.184 0.005 . 498 314 59 TRP HB2 H 4.037 0.000 . 499 314 59 TRP HB3 H 3.691 0.001 . 500 314 59 TRP HD1 H 6.523 0.001 . 501 314 59 TRP HE1 H 9.707 0.006 . 502 314 59 TRP HE3 H 6.774 0.008 . 503 314 59 TRP HZ2 H 7.130 0.000 . 504 314 59 TRP HZ3 H 6.727 0.015 . 505 314 59 TRP HH2 H 6.699 0.006 . 506 314 59 TRP CA C 60.565 0.000 . 507 314 59 TRP CB C 29.784 0.002 . 508 314 59 TRP CD1 C 125.651 0.000 . 509 314 59 TRP CE3 C 119.084 0.000 . 510 314 59 TRP CZ2 C 113.626 0.035 . 511 314 59 TRP CZ3 C 120.773 0.000 . 512 314 59 TRP CH2 C 123.096 0.000 . 513 314 59 TRP N N 118.413 0.000 . 514 314 59 TRP NE1 N 128.130 0.000 . 515 315 60 HIS H H 8.288 0.003 . 516 315 60 HIS HA H 4.190 0.001 . 517 315 60 HIS HB2 H 3.232 0.008 . 518 315 60 HIS HB3 H 3.232 0.008 . 519 315 60 HIS HD2 H 7.619 0.000 . 520 315 60 HIS CB C 31.246 0.004 . 521 315 60 HIS CD2 C 119.401 0.000 . 522 315 60 HIS N N 113.373 0.000 . 523 316 61 VAL H H 8.943 0.004 . 524 316 61 VAL HA H 3.784 0.000 . 525 316 61 VAL HB H 2.465 0.000 . 526 316 61 VAL HG1 H 1.069 0.003 . 527 316 61 VAL CA C 67.159 0.000 . 528 316 61 VAL CB C 31.679 0.000 . 529 316 61 VAL CG1 C 26.712 0.000 . 530 316 61 VAL CG2 C 23.680 0.000 . 531 316 61 VAL N N 120.208 0.000 . 532 317 62 ILE H H 9.027 0.003 . 533 317 62 ILE HA H 3.620 0.000 . 534 317 62 ILE HB H 1.930 0.010 . 535 317 62 ILE HG2 H 0.910 0.004 . 536 317 62 ILE HD1 H 1.028 0.001 . 537 317 62 ILE CA C 67.311 0.000 . 538 317 62 ILE CB C 37.545 0.000 . 539 317 62 ILE CG2 C 17.779 0.121 . 540 317 62 ILE CD1 C 14.264 0.000 . 541 317 62 ILE N N 119.378 0.000 . 542 318 63 LEU H H 8.224 0.002 . 543 318 63 LEU HA H 3.714 0.000 . 544 318 63 LEU HB2 H 1.520 0.004 . 545 318 63 LEU HB3 H 1.223 0.000 . 546 318 63 LEU HG H 1.065 0.001 . 547 318 63 LEU HD1 H 0.181 0.004 . 548 318 63 LEU CA C 59.113 0.000 . 549 318 63 LEU CB C 41.932 0.006 . 550 318 63 LEU CG C 27.173 0.000 . 551 318 63 LEU CD1 C 24.410 0.000 . 552 318 63 LEU CD2 C 24.100 0.000 . 553 318 63 LEU N N 119.022 0.000 . 554 319 64 TYR H H 7.696 0.001 . 555 319 64 TYR HA H 4.076 0.009 . 556 319 64 TYR HB2 H 3.407 0.000 . 557 319 64 TYR HB3 H 3.350 0.002 . 558 319 64 TYR HD1 H 7.123 0.005 . 559 319 64 TYR HD2 H 7.123 0.005 . 560 319 64 TYR HE1 H 6.704 0.001 . 561 319 64 TYR HE2 H 6.704 0.001 . 562 319 64 TYR CA C 63.306 0.000 . 563 319 64 TYR CB C 39.162 0.002 . 564 319 64 TYR N N 117.276 0.000 . 565 320 65 LEU H H 8.897 0.001 . 566 320 65 LEU HA H 4.042 0.000 . 567 320 65 LEU HB2 H 2.299 0.000 . 568 320 65 LEU HB3 H 1.772 0.000 . 569 320 65 LEU HG H 1.033 0.000 . 570 320 65 LEU HD1 H 1.01 0.000 . 571 320 65 LEU HD2 H 2.349 0.001 . 572 320 65 LEU CB C 40.639 0.000 . 573 320 65 LEU CG C 27.940 0.000 . 574 320 65 LEU CD1 C 22.370 0.000 . 575 320 65 LEU CD2 C 27.07 0.000 . 576 320 65 LEU N N 121.026 0.000 . 577 322 67 LYS H H 8.195 0.002 . 578 322 67 LYS HA H 3.987 0.003 . 579 322 67 LYS HB2 H 1.834 0.027 . 580 322 67 LYS HB3 H 1.738 0.000 . 581 322 67 LYS HG2 H 1.638 0.000 . 582 322 67 LYS HG3 H 1.224 0.003 . 583 322 67 LYS HD2 H 1.580 0.000 . 584 322 67 LYS HD3 H 1.500 0.000 . 585 322 67 LYS CA C 59.202 0.000 . 586 322 67 LYS CB C 32.276 0.000 . 587 322 67 LYS CG C 26.581 0.001 . 588 322 67 LYS CD C 29.830 0.000 . 589 322 67 LYS N N 117.682 0.000 . 590 323 68 HIS H H 7.740 0.002 . 591 323 68 HIS HA H 4.583 0.002 . 592 323 68 HIS HB2 H 3.776 0.001 . 593 323 68 HIS HD2 H 7.110 0.001 . 594 323 68 HIS CB C 27.967 0.196 . 595 323 68 HIS CD2 C 121.098 0.000 . 596 323 68 HIS N N 115.805 0.000 . 597 324 69 GLY H H 7.861 0.002 . 598 324 69 GLY HA2 H 4.385 0.002 . 599 324 69 GLY CA C 46.205 0.001 . 600 324 69 GLY N N 106.864 0.000 . 601 325 70 VAL H H 8.368 0.001 . 602 325 70 VAL HA H 4.697 0.002 . 603 325 70 VAL HB H 2.290 0.001 . 604 325 70 VAL HG1 H 1.040 0.003 . 605 325 70 VAL HG2 H 1.000 0.000 . 606 325 70 VAL CB C 30.204 0.000 . 607 325 70 VAL CG1 C 21.305 0.000 . 608 325 70 VAL CG2 C 20.654 0.000 . 609 325 70 VAL N N 124.147 0.000 . 610 326 71 THR H H 8.204 0.002 . 611 326 71 THR HA H 4.650 0.002 . 612 326 71 THR HG2 H 0.988 0.000 . 613 326 71 THR CG2 C 22.085 0.000 . 614 326 71 THR N N 110.779 0.000 . 615 327 72 ASP H H 7.760 0.000 . 616 327 72 ASP N N 121.083 0.000 . 617 329 74 ASP H H 8.364 0.001 . 618 329 74 ASP HA H 4.676 0.000 . 619 329 74 ASP HB2 H 2.867 0.020 . 620 329 74 ASP HB3 H 2.867 0.020 . 621 329 74 ASP CB C 40.630 0.002 . 622 329 74 ASP N N 115.800 0.000 . 623 330 75 LYS H H 7.543 0.002 . 624 330 75 LYS HA H 4.146 0.003 . 625 330 75 LYS HB2 H 2.036 0.013 . 626 330 75 LYS HB3 H 1.933 0.001 . 627 330 75 LYS HG2 H 1.636 0.000 . 628 330 75 LYS HG3 H 1.497 0.003 . 629 330 75 LYS HE2 H 3.150 0.007 . 630 330 75 LYS HE3 H 3.121 0.010 . 631 330 75 LYS CA C 59.905 0.000 . 632 330 75 LYS CB C 33.334 0.000 . 633 330 75 LYS CG C 26.557 0.012 . 634 330 75 LYS CE C 42.206 0.005 . 635 330 75 LYS N N 120.705 0.000 . 636 331 76 ILE H H 7.877 0.001 . 637 331 76 ILE HA H 3.525 0.003 . 638 331 76 ILE HB H 2.070 0.013 . 639 331 76 ILE HG13 H 1.776 0.001 . 640 331 76 ILE HG2 H 1.125 0.002 . 641 331 76 ILE HD1 H 0.910 0.002 . 642 331 76 ILE CA C 66.479 0.000 . 643 331 76 ILE CB C 38.300 0.000 . 644 331 76 ILE CG1 C 29.974 0.000 . 645 331 76 ILE CG2 C 18.087 0.020 . 646 331 76 ILE CD1 C 13.518 0.205 . 647 331 76 ILE N N 116.957 0.000 . 648 332 77 LEU H H 8.167 0.001 . 649 332 77 LEU HA H 3.920 0.002 . 650 332 77 LEU HB2 H 1.869 0.009 . 651 332 77 LEU HB3 H 1.773 0.007 . 652 332 77 LEU HG H 1.727 0.004 . 653 332 77 LEU HD1 H 0.615 0.002 . 654 332 77 LEU CA C 58.463 0.000 . 655 332 77 LEU CB C 42.164 0.002 . 656 332 77 LEU CG C 26.924 0.000 . 657 332 77 LEU CD1 C 24.476 0.012 . 658 332 77 LEU N N 116.290 0.000 . 659 333 78 GLU H H 7.309 0.002 . 660 333 78 GLU HA H 4.132 0.001 . 661 333 78 GLU HB2 H 2.220 0.000 . 662 333 78 GLU HG2 H 2.557 0.017 . 663 333 78 GLU HG3 H 2.418 0.003 . 664 333 78 GLU CA C 58.511 0.000 . 665 333 78 GLU CB C 29.828 0.000 . 666 333 78 GLU CG C 36.246 0.001 . 667 333 78 GLU N N 116.113 0.000 . 668 334 79 LEU H H 7.531 0.001 . 669 334 79 LEU HA H 4.314 0.002 . 670 334 79 LEU HB2 H 2.004 0.001 . 671 334 79 LEU HB3 H 1.602 0.001 . 672 334 79 LEU HG H 1.891 0.006 . 673 334 79 LEU HD1 H 1.041 0.001 . 674 334 79 LEU CA C 55.900 0.000 . 675 334 79 LEU CB C 43.259 0.002 . 676 334 79 LEU CG C 27.503 0.000 . 677 334 79 LEU CD1 C 24.198 0.000 . 678 334 79 LEU N N 118.206 0.000 . 679 335 80 LEU H H 7.314 0.001 . 680 335 80 LEU N N 119.120 0.000 . 681 337 82 ARG H H 8.618 0.001 . 682 337 82 ARG HA H 4.117 0.000 . 683 337 82 ARG HB2 H 1.988 0.000 . 684 337 82 ARG HB3 H 1.786 0.042 . 685 337 82 ARG HD2 H 3.351 0.001 . 686 337 82 ARG CA C 58.293 0.000 . 687 337 82 ARG CB C 29.912 0.004 . 688 337 82 ARG CD C 43.458 0.000 . 689 337 82 ARG N N 115.329 0.000 . 690 338 83 ASP H H 8.268 0.002 . 691 338 83 ASP HA H 4.849 0.000 . 692 338 83 ASP HB2 H 3.337 0.003 . 693 338 83 ASP HB3 H 2.629 0.000 . 694 338 83 ASP CA C 52.427 0.000 . 695 338 83 ASP CB C 39.153 0.002 . 696 338 83 ASP N N 113.853 0.000 . 697 339 84 SER H H 7.588 0.005 . 698 339 84 SER HA H 4.826 0.000 . 699 339 84 SER HB2 H 3.757 0.000 . 700 339 84 SER HB3 H 3.757 0.000 . 701 339 84 SER N N 111.872 0.000 . 702 340 85 LYS H H 8.843 0.002 . 703 340 85 LYS HA H 4.173 0.003 . 704 340 85 LYS HG2 H 1.368 0.000 . 705 340 85 LYS HG3 H 0.984 0.000 . 706 340 85 LYS HD2 H 1.556 0.000 . 707 340 85 LYS HD3 H 1.272 0.000 . 708 340 85 LYS HE2 H 2.788 0.000 . 709 340 85 LYS HE3 H 2.735 0.000 . 710 340 85 LYS CA C 59.376 0.000 . 711 340 85 LYS CG C 25.673 0.000 . 712 340 85 LYS CD C 29.661 0.000 . 713 340 85 LYS CE C 41.812 0.000 . 714 340 85 LYS N N 132.113 0.000 . 715 341 86 ALA H H 8.671 0.004 . 716 341 86 ALA HA H 4.442 0.002 . 717 341 86 ALA HB H 1.336 0.000 . 718 341 86 ALA CA C 53.584 0.000 . 719 341 86 ALA CB C 19.446 0.000 . 720 341 86 ALA N N 118.808 0.000 . 721 342 87 LYS H H 7.327 0.001 . 722 342 87 LYS HA H 4.533 0.004 . 723 342 87 LYS HB2 H 2.203 0.003 . 724 342 87 LYS HB3 H 1.685 0.000 . 725 342 87 LYS HG2 H 1.316 0.000 . 726 342 87 LYS HG3 H 1.316 0.000 . 727 342 87 LYS HD2 H 1.856 0.000 . 728 342 87 LYS HD3 H 1.761 0.000 . 729 342 87 LYS HE2 H 2.984 0.002 . 730 342 87 LYS HE3 H 2.961 0.002 . 731 342 87 LYS CA C 55.805 0.000 . 732 342 87 LYS CB C 33.022 0.005 . 733 342 87 LYS CG C 26.397 0.000 . 734 342 87 LYS CD C 29.067 0.000 . 735 342 87 LYS CE C 43.125 0.001 . 736 342 87 LYS N N 113.357 0.000 . 737 343 88 GLU H H 7.198 0.001 . 738 343 88 GLU HA H 4.420 0.003 . 739 343 88 GLU HB2 H 2.217 0.000 . 740 343 88 GLU HB3 H 2.176 0.000 . 741 343 88 GLU HG2 H 2.417 0.003 . 742 343 88 GLU HG3 H 2.417 0.003 . 743 343 88 GLU CA C 57.534 0.000 . 744 343 88 GLU CB C 30.259 0.000 . 745 343 88 GLU CG C 36.491 0.000 . 746 343 88 GLU N N 119.921 0.000 . 747 344 89 ASN H H 8.210 0.004 . 748 344 89 ASN HA H 4.785 0.004 . 749 344 89 ASN HB2 H 3.127 0.004 . 750 344 89 ASN HB3 H 2.988 0.000 . 751 344 89 ASN CA C 53.754 0.000 . 752 344 89 ASN CB C 39.239 0.002 . 753 344 89 ASN N N 116.987 0.000 . 754 346 91 LYS H H 8.279 0.001 . 755 346 91 LYS HA H 4.421 0.000 . 756 346 91 LYS HB2 H 1.927 0.005 . 757 346 91 LYS HB3 H 1.927 0.005 . 758 346 91 LYS HG2 H 1.489 0.007 . 759 346 91 LYS HG3 H 1.440 0.000 . 760 346 91 LYS CB C 32.954 0.000 . 761 346 91 LYS CG C 25.093 0.001 . 762 346 91 LYS N N 120.715 0.000 . 763 347 92 TRP HD1 H 7.489 0.001 . 764 347 92 TRP HE1 H 10.334 0.000 . 765 347 92 TRP HE3 H 7.800 0.001 . 766 347 92 TRP HZ2 H 7.670 0.000 . 767 347 92 TRP HZ3 H 7.294 0.002 . 768 347 92 TRP HH2 H 7.367 0.004 . 769 347 92 TRP CD1 C 127.465 0.000 . 770 347 92 TRP CE3 C 121.126 0.000 . 771 347 92 TRP CZ2 C 114.826 0.000 . 772 347 92 TRP CZ3 C 122.119 0.000 . 773 347 92 TRP CH2 C 124.690 0.000 . 774 347 92 TRP NE1 N 129.574 0.000 . 775 349 94 THR H H 7.995 0.004 . 776 349 94 THR HA H 4.318 0.002 . 777 349 94 THR HB H 4.435 0.006 . 778 349 94 THR HG2 H 1.429 0.002 . 779 349 94 THR CA C 64.863 0.000 . 780 349 94 THR CB C 68.929 0.000 . 781 349 94 THR CG2 C 22.894 0.000 . 782 349 94 THR N N 116.377 0.000 . 783 350 95 GLN H H 8.126 0.004 . 784 350 95 GLN HA H 4.440 0.000 . 785 350 95 GLN HB2 H 2.369 0.000 . 786 350 95 GLN HB3 H 2.342 0.000 . 787 350 95 GLN HG2 H 2.600 0.000 . 788 350 95 GLN HG3 H 2.539 0.000 . 789 350 95 GLN CA C 58.606 0.000 . 790 350 95 GLN CB C 28.797 0.008 . 791 350 95 GLN CG C 34.295 0.007 . 792 350 95 GLN N N 121.869 0.000 . 793 351 96 LYS H H 8.313 0.000 . 794 351 96 LYS HA H 4.057 0.003 . 795 351 96 LYS HB2 H 1.958 0.000 . 796 351 96 LYS HB3 H 1.853 0.000 . 797 351 96 LYS HG2 H 1.567 0.000 . 798 351 96 LYS HG3 H 1.567 0.000 . 799 351 96 LYS HD2 H 1.905 0.000 . 800 351 96 LYS HD3 H 1.869 0.000 . 801 351 96 LYS HE2 H 2.333 0.000 . 802 351 96 LYS HE3 H 2.333 0.000 . 803 351 96 LYS CA C 59.411 0.000 . 804 351 96 LYS CB C 32.306 0.000 . 805 351 96 LYS CD C 29.535 0.000 . 806 351 96 LYS N N 120.225 0.000 . 807 352 97 TYR H H 8.097 0.001 . 808 352 97 TYR HA H 4.276 0.000 . 809 352 97 TYR HB2 H 3.317 0.000 . 810 352 97 TYR HB3 H 3.524 0.286 . 811 352 97 TYR HD1 H 7.248 0.002 . 812 352 97 TYR HD2 H 7.248 0.002 . 813 352 97 TYR HE1 H 6.984 0.002 . 814 352 97 TYR CA C 61.536 0.000 . 815 352 97 TYR CB C 38.057 0.006 . 816 352 97 TYR N N 118.075 0.000 . 817 353 98 PHE H H 8.653 0.002 . 818 353 98 PHE HA H 4.235 0.000 . 819 353 98 PHE HB2 H 3.532 0.000 . 820 353 98 PHE HB3 H 3.430 0.005 . 821 353 98 PHE HD2 H 7.325 0.011 . 822 353 98 PHE HE2 H 7.348 0.001 . 823 353 98 PHE HZ H 7.478 0.015 . 824 353 98 PHE CB C 39.539 0.003 . 825 353 98 PHE CD2 C 131.275 0.000 . 826 353 98 PHE CE2 C 130.986 0.000 . 827 353 98 PHE CZ C 130.229 0.000 . 828 353 98 PHE N N 122.990 0.000 . 829 354 99 VAL H H 8.416 0.000 . 830 354 99 VAL HA H 4.066 0.000 . 831 354 99 VAL HB H 2.078 0.000 . 832 354 99 VAL HG1 H 0.884 0.000 . 833 354 99 VAL HG2 H 0.884 0.000 . 834 354 99 VAL CB C 31.459 0.000 . 835 354 99 VAL CG1 C 21.430 0.000 . 836 354 99 VAL N N 117.202 0.000 . 837 355 100 ILE H H 8.476 0.001 . 838 355 100 ILE HA H 3.889 0.004 . 839 355 100 ILE HB H 2.065 0.000 . 840 355 100 ILE HD1 H 0.970 0.000 . 841 355 100 ILE CA C 65.568 0.000 . 842 355 100 ILE CB C 37.631 0.000 . 843 355 100 ILE CD1 C 13.561 0.000 . 844 355 100 ILE N N 121.173 0.000 . 845 356 101 THR H H 7.933 0.000 . 846 356 101 THR HB H 4.186 0.000 . 847 356 101 THR HG2 H 1.390 0.000 . 848 356 101 THR CG2 C 21.449 0.000 . 849 356 101 THR N N 117.196 0.000 . 850 357 102 LEU H H 8.640 0.001 . 851 357 102 LEU HA H 3.883 0.004 . 852 357 102 LEU HB2 H 1.777 0.000 . 853 357 102 LEU HB3 H 1.177 0.000 . 854 357 102 LEU HG H 1.334 0.004 . 855 357 102 LEU HD1 H 0.672 0.000 . 856 357 102 LEU CA C 58.484 0.000 . 857 357 102 LEU CB C 42.981 0.006 . 858 357 102 LEU CG C 26.429 0.000 . 859 357 102 LEU CD1 C 23.830 0.000 . 860 357 102 LEU CD2 C 25.730 0.000 . 861 357 102 LEU N N 119.387 0.000 . 862 358 103 SER H H 8.389 0.001 . 863 358 103 SER HA H 4.225 0.000 . 864 358 103 SER HB2 H 3.314 0.003 . 865 358 103 SER HB3 H 3.314 0.003 . 866 358 103 SER CA C 59.865 0.000 . 867 358 103 SER N N 113.087 0.000 . 868 359 104 LYS H H 8.614 0.003 . 869 359 104 LYS HA H 4.297 0.003 . 870 359 104 LYS HB2 H 2.237 0.000 . 871 359 104 LYS HB3 H 2.204 0.000 . 872 359 104 LYS HG2 H 1.674 0.004 . 873 359 104 LYS HG3 H 1.674 0.004 . 874 359 104 LYS HD2 H 2.032 0.000 . 875 359 104 LYS HD3 H 2.032 0.000 . 876 359 104 LYS HE2 H 3.162 0.004 . 877 359 104 LYS HE3 H 3.162 0.004 . 878 359 104 LYS CA C 59.871 0.000 . 879 359 104 LYS CB C 32.554 0.003 . 880 359 104 LYS CG C 25.655 0.000 . 881 359 104 LYS N N 122.988 0.000 . 882 360 105 ALA H H 8.871 0.000 . 883 360 105 ALA HA H 3.770 0.002 . 884 360 105 ALA HB H 1.181 0.001 . 885 360 105 ALA CA C 55.596 0.000 . 886 360 105 ALA CB C 18.084 0.000 . 887 360 105 ALA N N 123.420 0.000 . 888 361 106 TRP H H 8.824 0.002 . 889 361 106 TRP HA H 4.914 0.002 . 890 361 106 TRP HB2 H 3.451 0.002 . 891 361 106 TRP HB3 H 3.451 0.002 . 892 361 106 TRP HD1 H 7.267 0.000 . 893 361 106 TRP HE1 H 10.181 0.000 . 894 361 106 TRP HE3 H 7.803 0.002 . 895 361 106 TRP HZ2 H 7.421 0.000 . 896 361 106 TRP HZ3 H 7.033 0.044 . 897 361 106 TRP HH2 H 7.059 0.004 . 898 361 106 TRP CA C 58.871 0.000 . 899 361 106 TRP CB C 30.573 0.000 . 900 361 106 TRP CD1 C 126.656 0.000 . 901 361 106 TRP CE3 C 122.340 0.000 . 902 361 106 TRP CZ2 C 113.569 0.000 . 903 361 106 TRP CZ3 C 120.817 0.000 . 904 361 106 TRP CH2 C 123.373 0.000 . 905 361 106 TRP N N 118.374 0.000 . 906 361 106 TRP NE1 N 126.928 0.000 . 907 362 107 SER H H 7.805 0.002 . 908 362 107 SER HA H 4.010 0.002 . 909 362 107 SER HB2 H 4.241 0.000 . 910 362 107 SER HB3 H 4.216 0.000 . 911 362 107 SER CA C 62.258 0.000 . 912 362 107 SER CB C 63.225 0.000 . 913 362 107 SER N N 112.070 0.000 . 914 363 108 VAL H H 7.516 0.002 . 915 363 108 VAL HA H 3.936 0.002 . 916 363 108 VAL HB H 2.421 0.008 . 917 363 108 VAL HG1 H 1.335 0.000 . 918 363 108 VAL HG2 H 1.079 0.000 . 919 363 108 VAL CA C 65.793 0.000 . 920 363 108 VAL CB C 32.009 0.000 . 921 363 108 VAL CG1 C 22.030 0.000 . 922 363 108 VAL CG2 C 22.640 0.000 . 923 363 108 VAL N N 120.497 0.000 . 924 364 109 VAL H H 8.232 0.002 . 925 364 109 VAL HA H 3.803 0.003 . 926 364 109 VAL HB H 2.166 0.001 . 927 364 109 VAL HG1 H 0.991 0.015 . 928 364 109 VAL HG2 H 1.110 0.003 . 929 364 109 VAL CA C 65.321 0.000 . 930 364 109 VAL CB C 31.929 0.000 . 931 364 109 VAL CG1 C 24.010 0.000 . 932 364 109 VAL CG2 C 22.290 0.000 . 933 364 109 VAL N N 118.877 0.000 . 934 365 110 LYS H H 8.375 0.000 . 935 365 110 LYS HA H 3.359 0.004 . 936 365 110 LYS HB2 H 0.960 0.007 . 937 365 110 LYS HB3 H 0.855 0.000 . 938 365 110 LYS HG2 H 1.038 0.008 . 939 365 110 LYS HG3 H 0.840 0.000 . 940 365 110 LYS HD2 H 1.364 0.000 . 941 365 110 LYS HD3 H 1.364 0.000 . 942 365 110 LYS CA C 59.721 0.000 . 943 365 110 LYS CB C 30.930 0.004 . 944 365 110 LYS CG C 24.160 0.000 . 945 365 110 LYS N N 119.885 0.000 . 946 366 111 LYS H H 7.171 0.002 . 947 366 111 LYS HA H 4.115 0.001 . 948 366 111 LYS HB2 H 1.820 0.000 . 949 366 111 LYS HB3 H 1.760 0.003 . 950 366 111 LYS HG2 H 1.338 0.003 . 951 366 111 LYS HG3 H 1.338 0.003 . 952 366 111 LYS CA C 58.388 0.000 . 953 366 111 LYS CB C 31.915 0.002 . 954 366 111 LYS CG C 24.453 0.001 . 955 366 111 LYS N N 116.499 0.000 . 956 367 112 TYR H H 7.741 0.002 . 957 367 112 TYR HA H 4.580 0.005 . 958 367 112 TYR HB2 H 3.076 0.004 . 959 367 112 TYR HB3 H 3.378 0.000 . 960 367 112 TYR HD2 H 7.158 0.001 . 961 367 112 TYR HE2 H 6.730 0.000 . 962 367 112 TYR CB C 38.345 0.003 . 963 367 112 TYR CD2 C 133.356 0.000 . 964 367 112 TYR CE2 C 118.038 0.000 . 965 367 112 TYR N N 117.727 0.000 . 966 368 113 LEU H H 7.743 0.002 . 967 368 113 LEU HA H 4.429 0.003 . 968 368 113 LEU HB2 H 1.827 0.000 . 969 368 113 LEU HB3 H 1.766 0.014 . 970 368 113 LEU HG H 1.893 0.003 . 971 368 113 LEU HD1 H 1.075 0.007 . 972 368 113 LEU HD2 H 1.045 0.007 . 973 368 113 LEU CA C 55.616 0.000 . 974 368 113 LEU CB C 42.878 0.070 . 975 368 113 LEU CG C 26.899 0.000 . 976 368 113 LEU CD1 C 25.950 0.000 . 977 368 113 LEU CD2 C 22.900 0.000 . 978 368 113 LEU N N 119.230 0.000 . 979 369 114 GLU H H 7.931 0.001 . 980 369 114 GLU HA H 4.420 0.001 . 981 369 114 GLU HB2 H 2.231 0.002 . 982 369 114 GLU HB3 H 2.085 0.000 . 983 369 114 GLU CA C 56.603 0.000 . 984 369 114 GLU CB C 30.214 0.000 . 985 369 114 GLU N N 119.636 0.000 . 986 370 115 ALA H H 7.688 0.001 . 987 370 115 ALA HA H 4.276 0.001 . 988 370 115 ALA HB H 1.502 0.001 . 989 370 115 ALA CB C 20.360 0.000 . 990 370 115 ALA N N 129.651 0.000 . stop_ save_