data_15935 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pfu RPP29d17-RPP21V14 complex ; _BMRB_accession_number 15935 _BMRB_flat_file_name bmr15935.str _Entry_type original _Submission_date 2008-08-30 _Accession_date 2008-08-30 _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 Xu Yiren . . 2 Amero Carlos D. . 3 Chen Wen-Yi . . 4 Cho I-Ming . . 5 Foster Mark P. . 6 Gopalan Venkat . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1091 "13C chemical shifts" 838 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-23 original BMRB . stop_ _Original_release_date 2015-07-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pfu RPP29d17-RPP21V14 complex ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Yiren . . 2 Amero Carlos D. . 3 Chen Wen-Yi . . 4 Cho I-Ming . . 5 Gopalan Venkat . . 6 Foster Mark P. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword NMR 'Protein complex' 'RNase P' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pfu RPP29d17-RPP21V14 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pfu Rpp29' $Pfu_Rpp29 'Pfu Rpp21' $Pfu_Rpp21 ZN $ZN stop_ _System_molecular_weight 28159.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Pfu Rpp29' 1 'Pfu Rpp21' stop_ _Database_query_date . _Details 'Pfu Rpp21-Rpp29 complex is composed of one Rpp21 and Rpp29 and one Zn ion chelated by Rpp21 4 Cys.' save_ ######################## # Monomeric polymers # ######################## save_Pfu_Rpp29 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pfu_Rpp29 _Molecular_mass 28159.4 _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'RNase P proteins' stop_ _Details 'The formula mass is calculated by ProPram on unlabeled proteins without Zn.' ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MGSYQEIIGRTWIFRGAHRG RVNKKNIVWHELIGLKVRVV NSTHPGYVGIEGYVIDETRN MLVIAGENKVWKVPKDVCIF EFETWDGTKIKISGEKLVGR PEMRLKKRWRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 MET 2 18 GLY 3 19 SER 4 20 TYR 5 21 GLN 6 22 GLU 7 23 ILE 8 24 ILE 9 25 GLY 10 26 ARG 11 27 THR 12 28 TRP 13 29 ILE 14 30 PHE 15 31 ARG 16 32 GLY 17 33 ALA 18 34 HIS 19 35 ARG 20 36 GLY 21 37 ARG 22 38 VAL 23 39 ASN 24 40 LYS 25 41 LYS 26 42 ASN 27 43 ILE 28 44 VAL 29 45 TRP 30 46 HIS 31 47 GLU 32 48 LEU 33 49 ILE 34 50 GLY 35 51 LEU 36 52 LYS 37 53 VAL 38 54 ARG 39 55 VAL 40 56 VAL 41 57 ASN 42 58 SER 43 59 THR 44 60 HIS 45 61 PRO 46 62 GLY 47 63 TYR 48 64 VAL 49 65 GLY 50 66 ILE 51 67 GLU 52 68 GLY 53 69 TYR 54 70 VAL 55 71 ILE 56 72 ASP 57 73 GLU 58 74 THR 59 75 ARG 60 76 ASN 61 77 MET 62 78 LEU 63 79 VAL 64 80 ILE 65 81 ALA 66 82 GLY 67 83 GLU 68 84 ASN 69 85 LYS 70 86 VAL 71 87 TRP 72 88 LYS 73 89 VAL 74 90 PRO 75 91 LYS 76 92 ASP 77 93 VAL 78 94 CYS 79 95 ILE 80 96 PHE 81 97 GLU 82 98 PHE 83 99 GLU 84 100 THR 85 101 TRP 86 102 ASP 87 103 GLY 88 104 THR 89 105 LYS 90 106 ILE 91 107 LYS 92 108 ILE 93 109 SER 94 110 GLY 95 111 GLU 96 112 LYS 97 113 LEU 98 114 VAL 99 115 GLY 100 116 ARG 101 117 PRO 102 118 GLU 103 119 MET 104 120 ARG 105 121 LEU 106 122 LYS 107 123 LYS 108 124 ARG 109 125 TRP 110 126 ARG 111 127 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16266 Pfu_RPP29 100.00 127 99.10 99.10 1.11e-71 PDB 2KI7 "The Solution Structure Of Rpp29-Rpp21 Complex From Pyrococcus Furiosus" 100.00 127 99.10 99.10 1.11e-71 GB AAL81940 "hypothetical protein PF1816 [Pyrococcus furiosus DSM 3638]" 100.00 127 99.10 99.10 1.11e-71 REF WP_048059096 "ribonuclease P [Pyrococcus furiosus]" 89.19 99 98.99 100.00 1.60e-62 SP Q8U007 "RecName: Full=Ribonuclease P protein component 1; Short=RNase P component 1; AltName: Full=Rpp29" 100.00 127 99.10 99.10 1.11e-71 stop_ save_ save_Pfu_Rpp21 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pfu_Rpp21 _Molecular_mass 28159.4 _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'RNase P proteins' stop_ _Details 'The formula mass is calculated by ProPram on unlabeled proteins without Zn.' _Residue_count 122 _Mol_residue_sequence ; AKYNEKKEKKRIVKERIDIL FSLAERVFPYSPELAKRYVE LALLVQQKAKVKIPRKWKRR YCKKCHAFLVPGINARVRLR QKRMPHIVVKCLECGHIMRY PYIKEIKKRRKEKMEYGGLV PR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 302 ALA 2 303 LYS 3 304 TYR 4 305 ASN 5 306 GLU 6 307 LYS 7 308 LYS 8 309 GLU 9 310 LYS 10 311 LYS 11 312 ARG 12 313 ILE 13 314 VAL 14 315 LYS 15 316 GLU 16 317 ARG 17 318 ILE 18 319 ASP 19 320 ILE 20 321 LEU 21 322 PHE 22 323 SER 23 324 LEU 24 325 ALA 25 326 GLU 26 327 ARG 27 328 VAL 28 329 PHE 29 330 PRO 30 331 TYR 31 332 SER 32 333 PRO 33 334 GLU 34 335 LEU 35 336 ALA 36 337 LYS 37 338 ARG 38 339 TYR 39 340 VAL 40 341 GLU 41 342 LEU 42 343 ALA 43 344 LEU 44 345 LEU 45 346 VAL 46 347 GLN 47 348 GLN 48 349 LYS 49 350 ALA 50 351 LYS 51 352 VAL 52 353 LYS 53 354 ILE 54 355 PRO 55 356 ARG 56 357 LYS 57 358 TRP 58 359 LYS 59 360 ARG 60 361 ARG 61 362 TYR 62 363 CYS 63 364 LYS 64 365 LYS 65 366 CYS 66 367 HIS 67 368 ALA 68 369 PHE 69 370 LEU 70 371 VAL 71 372 PRO 72 373 GLY 73 374 ILE 74 375 ASN 75 376 ALA 76 377 ARG 77 378 VAL 78 379 ARG 79 380 LEU 80 381 ARG 81 382 GLN 82 383 LYS 83 384 ARG 84 385 MET 85 386 PRO 86 387 HIS 87 388 ILE 88 389 VAL 89 390 VAL 90 391 LYS 91 392 CYS 92 393 LEU 93 394 GLU 94 395 CYS 95 396 GLY 96 397 HIS 97 398 ILE 98 399 MET 99 400 ARG 100 401 TYR 101 402 PRO 102 403 TYR 103 404 ILE 104 405 LYS 105 406 GLU 106 407 ILE 107 408 LYS 108 409 LYS 109 410 ARG 110 411 ARG 111 412 LYS 112 413 GLU 113 414 LYS 114 415 MET 115 416 GLU 116 417 TYR 117 418 GLY 118 419 GLY 119 420 LEU 120 421 VAL 121 422 PRO 122 423 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 11 16:15:13 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 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 _Strain _Gene_mnemonic $Pfu_Rpp21 'Pyrococcus furiosus' 186497 Archaea . Pyrococcus furiosus 'DSM 3638' PF1613 $Pfu_Rpp29 'Pyrococcus furiosus' 186497 Archaea . Pyrococcus furiosus 'DSM 3638' PF1816 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Pfu_Rpp21 'recombinant technology' . Escherichia coli 'BL21 (DE3) Rosetta' pET-33b $Pfu_Rpp29 'recombinant technology' . Escherichia coli 'BL21 (DE3) Rosetta' pET-33b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_13C-Rpp29_unlabeled_Rpp21 _Saveframe_category sample _Sample_type solution _Details 'Rpp29 is 15N, 13C-labeled. Rpp21 is unlabeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp29 1-2 mM '[U-95% 13C; U-95% 15N]' $Pfu_Rpp21 1-2 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_15N_13C-Rpp29_unlabeled_Rpp21_in_D2O _Saveframe_category sample _Sample_type solution _Details 'Rpp29 is 15N, 13C-labeled. Rpp21 is unlabeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp29 1-2 mM '[U-95% 13C; U-95% 15N]' $Pfu_Rpp21 1-2 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_15N_13C-Rpp21_unlabeled_Rpp29 _Saveframe_category sample _Sample_type solution _Details 'Rpp21 is 15N, 13C-labeled. Rpp29 is unlabeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp21 1-2 mM '[U-95% 13C; U-95% 15N]' $Pfu_Rpp29 1-2 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_15N_13C-Rpp21_unlabeled_Rpp29_in_D2O _Saveframe_category sample _Sample_type solution _Details 'Rpp21 is 15N, 13C-labeled. Rpp29 is unlabeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp21 1-2 mM '[U-95% 13C; U-95% 15N]' $Pfu_Rpp29 1-2 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_ILV-methyl_1H_15N_13C_2H-Rpp29_unlabeled_Rpp21 _Saveframe_category sample _Sample_type solution _Details 'Rpp29 is ILV methyl protonated, 15N, 13C, 2H-labeled. Rpp21 is unlabeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp29 1-2 mM '[ILV methyl-1H, U-15N, U-13C, 2H]' $Pfu_Rpp21 1-2 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_15N_13C-Rpp29 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp29 1-2 mM '[U-95% 13C; U-95% 15N]' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_15N_13C-Rpp21 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfu_Rpp21 1-2 mM '[U-95% 13C; U-95% 15N]' TRIS 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' $ZN 0.3 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SANE _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21_in_D2O save_ save_3D_Aromatic_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Aromatic 1H-13C NOESY' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21_in_D2O save_ save_3D_13C-filtered/edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered/edited NOESY' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21_in_D2O save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $ILV-methyl_1H_15N_13C_2H-Rpp29_unlabeled_Rpp21 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $ILV-methyl_1H_15N_13C_2H-Rpp29_unlabeled_Rpp21 save_ save_3D_15N-edited_NCH_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NCH NOESY' _Sample_label $ILV-methyl_1H_15N_13C_2H-Rpp29_unlabeled_Rpp21 save_ save_3D_15N,_13C-edited_HNNH,_HCNH_time_shared_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N, 13C-edited HNNH, HCNH time shared NOESY' _Sample_label $ILV-methyl_1H_15N_13C_2H-Rpp29_unlabeled_Rpp21 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_13C-Rpp29 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 save_ save_3D_HNCO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_HNCA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_HNCACB_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_CBCA(CO)NH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_H(CCO)NH_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_C(CO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_HCCH-COSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29_in_D2O save_ save_3D_Aromatic_1H-13C_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Aromatic 1H-13C NOESY' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29_in_D2O save_ save_3D_1H-15N_NOESY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ save_3D_1H-13C_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29_in_D2O save_ save_3D_13C-filtered/edited_NOESY_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered/edited NOESY' _Sample_label $15N_13C-Rpp21_unlabeled_Rpp29 save_ ####################### # Sample conditions # ####################### save_sample_conditions_H2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 32.3 . mM pH 6.7 . pH pressure 1 . atm temperature 328 . K stop_ save_ save_sample_conditions_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 32.3 . mM pD 7.1 . pH pressure 1 . atm temperature 328 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $NMRDraw $NMRView stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D Aromatic 1H-13C NOESY' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 $15N_13C-Rpp29_unlabeled_Rpp21_in_D2O $15N_13C-Rpp21_unlabeled_Rpp29 $15N_13C-Rpp21_unlabeled_Rpp29_in_D2O stop_ _Sample_conditions_label $sample_conditions_H2O _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Pfu Rpp29' _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 20 4 TYR HA H 4.382 0.02 1 2 20 4 TYR HB2 H 3.111 0.02 2 3 20 4 TYR HB3 H 2.946 0.02 2 4 20 4 TYR HD1 H 6.913 0.02 3 5 20 4 TYR HD2 H 6.913 0.02 3 6 20 4 TYR HE1 H 6.899 0.02 3 7 20 4 TYR HE2 H 6.899 0.02 3 8 20 4 TYR C C 176.325 0.3 1 9 20 4 TYR CA C 58.052 0.3 1 10 20 4 TYR CB C 37.556 0.3 1 11 20 4 TYR CD1 C 132.879 0.3 3 12 20 4 TYR CD2 C 132.879 0.3 3 13 20 4 TYR CE1 C 118.106 0.3 3 14 20 4 TYR CE2 C 118.106 0.3 3 15 21 5 GLN H H 7.953 0.02 1 16 21 5 GLN HA H 3.865 0.02 1 17 21 5 GLN HB2 H 2.144 0.02 2 18 21 5 GLN HB3 H 2.095 0.02 2 19 21 5 GLN HG2 H 2.468 0.02 2 20 21 5 GLN HG3 H 2.122 0.02 2 21 21 5 GLN C C 177.890 0.3 1 22 21 5 GLN CA C 58.654 0.3 1 23 21 5 GLN CB C 28.365 0.3 1 24 21 5 GLN CG C 36.841 0.3 1 25 21 5 GLN N N 117.357 0.3 1 26 22 6 GLU H H 9.140 0.02 1 27 22 6 GLU HA H 4.229 0.02 1 28 22 6 GLU HB2 H 2.282 0.02 2 29 22 6 GLU HB3 H 2.006 0.02 2 30 22 6 GLU HG2 H 2.531 0.02 2 31 22 6 GLU HG3 H 2.081 0.02 2 32 22 6 GLU C C 176.353 0.3 1 33 22 6 GLU CA C 58.350 0.3 1 34 22 6 GLU CB C 29.255 0.3 1 35 22 6 GLU CG C 36.680 0.3 1 36 22 6 GLU N N 117.649 0.3 1 37 23 7 ILE H H 7.546 0.02 1 38 23 7 ILE HA H 4.133 0.02 1 39 23 7 ILE HB H 1.983 0.02 1 40 23 7 ILE HD1 H 0.799 0.02 1 41 23 7 ILE HG12 H 1.528 0.02 2 42 23 7 ILE HG13 H 1.518 0.02 2 43 23 7 ILE HG2 H 0.930 0.02 1 44 23 7 ILE C C 176.081 0.3 1 45 23 7 ILE CA C 58.010 0.3 1 46 23 7 ILE CB C 38.756 0.3 1 47 23 7 ILE CD1 C 12.627 0.3 1 48 23 7 ILE CG1 C 28.863 0.3 1 49 23 7 ILE CG2 C 19.998 0.3 1 50 23 7 ILE N N 113.901 0.3 1 51 24 8 ILE H H 7.178 0.02 1 52 24 8 ILE HA H 3.706 0.02 1 53 24 8 ILE HB H 1.884 0.02 1 54 24 8 ILE HD1 H 0.796 0.02 1 55 24 8 ILE HG12 H 1.623 0.02 2 56 24 8 ILE HG13 H 1.621 0.02 2 57 24 8 ILE HG2 H 0.929 0.02 1 58 24 8 ILE C C 177.832 0.3 1 59 24 8 ILE CA C 63.404 0.3 1 60 24 8 ILE CB C 36.535 0.3 1 61 24 8 ILE CD1 C 12.347 0.3 1 62 24 8 ILE CG1 C 27.180 0.3 1 63 24 8 ILE CG2 C 19.756 0.3 1 64 24 8 ILE N N 122.296 0.3 1 65 25 9 GLY H H 8.575 0.02 1 66 25 9 GLY HA2 H 4.319 0.02 2 67 25 9 GLY HA3 H 4.111 0.02 2 68 25 9 GLY C C 175.319 0.3 1 69 25 9 GLY CA C 45.587 0.3 1 70 25 9 GLY N N 115.536 0.3 1 71 26 10 ARG H H 8.239 0.02 1 72 26 10 ARG HA H 4.419 0.02 1 73 26 10 ARG HB2 H 1.282 0.02 2 74 26 10 ARG HB3 H 1.105 0.02 2 75 26 10 ARG HD2 H 2.596 0.02 2 76 26 10 ARG HD3 H 2.481 0.02 2 77 26 10 ARG HG2 H 1.120 0.02 2 78 26 10 ARG HG3 H 1.121 0.02 2 79 26 10 ARG C C 175.937 0.3 1 80 26 10 ARG CA C 54.204 0.3 1 81 26 10 ARG CB C 29.557 0.3 1 82 26 10 ARG CD C 43.212 0.3 1 83 26 10 ARG CG C 26.291 0.3 1 84 26 10 ARG N N 119.717 0.3 1 85 27 11 THR H H 7.889 0.02 1 86 27 11 THR HA H 3.764 0.02 1 87 27 11 THR HB H 4.508 0.02 1 88 27 11 THR HG2 H 1.369 0.02 1 89 27 11 THR C C 175.205 0.3 1 90 27 11 THR CA C 64.862 0.3 1 91 27 11 THR CB C 68.439 0.3 1 92 27 11 THR CG2 C 23.314 0.3 1 93 27 11 THR N N 109.199 0.3 1 94 28 12 TRP H H 7.381 0.02 1 95 28 12 TRP HA H 4.395 0.02 1 96 28 12 TRP HB2 H 3.327 0.02 2 97 28 12 TRP HB3 H 3.563 0.02 2 98 28 12 TRP HD1 H 7.464 0.02 1 99 28 12 TRP HE3 H 7.373 0.02 1 100 28 12 TRP HH2 H 7.361 0.02 1 101 28 12 TRP HZ2 H 7.349 0.02 1 102 28 12 TRP HZ3 H 7.197 0.02 1 103 28 12 TRP C C 178.522 0.3 1 104 28 12 TRP CA C 57.758 0.3 1 105 28 12 TRP CB C 27.476 0.3 1 106 28 12 TRP CD1 C 127.445 0.3 1 107 28 12 TRP CE3 C 120.789 0.3 1 108 28 12 TRP CH2 C 124.039 0.3 1 109 28 12 TRP CZ2 C 114.437 0.3 1 110 28 12 TRP CZ3 C 122.746 0.3 1 111 28 12 TRP N N 119.986 0.3 1 112 29 13 ILE H H 6.798 0.02 1 113 29 13 ILE HA H 3.569 0.02 1 114 29 13 ILE HB H 1.247 0.02 1 115 29 13 ILE HD1 H 0.336 0.02 1 116 29 13 ILE HG12 H 0.205 0.02 2 117 29 13 ILE HG13 H 0.205 0.02 2 118 29 13 ILE HG2 H -0.066 0.02 1 119 29 13 ILE C C 175.951 0.3 1 120 29 13 ILE CA C 63.693 0.3 1 121 29 13 ILE CB C 37.570 0.3 1 122 29 13 ILE CD1 C 14.713 0.3 1 123 29 13 ILE CG1 C 25.108 0.3 1 124 29 13 ILE CG2 C 15.898 0.3 1 125 29 13 ILE N N 119.830 0.3 1 126 30 14 PHE H H 7.288 0.02 1 127 30 14 PHE HA H 3.860 0.02 1 128 30 14 PHE HB2 H 2.530 0.02 2 129 30 14 PHE HB3 H 1.982 0.02 2 130 30 14 PHE HD1 H 7.132 0.02 3 131 30 14 PHE HD2 H 7.132 0.02 3 132 30 14 PHE HE1 H 6.961 0.02 3 133 30 14 PHE HE2 H 6.961 0.02 3 134 30 14 PHE C C 177.014 0.3 1 135 30 14 PHE CA C 59.238 0.3 1 136 30 14 PHE CB C 38.749 0.3 1 137 30 14 PHE CD1 C 133.204 0.3 3 138 30 14 PHE CD2 C 133.204 0.3 3 139 30 14 PHE CE1 C 130.835 0.3 3 140 30 14 PHE CE2 C 130.835 0.3 3 141 30 14 PHE N N 116.557 0.3 1 142 31 15 ARG H H 7.362 0.02 1 143 31 15 ARG HA H 4.236 0.02 1 144 31 15 ARG HB2 H 1.998 0.02 2 145 31 15 ARG HB3 H 2.141 0.02 2 146 31 15 ARG HD2 H 3.394 0.02 2 147 31 15 ARG HG2 H 1.817 0.02 2 148 31 15 ARG CA C 58.647 0.3 1 149 31 15 ARG CB C 29.836 0.3 1 150 31 15 ARG N N 122.181 0.3 1 151 32 16 GLY HA2 H 4.233 0.02 2 152 32 16 GLY HA3 H 3.593 0.02 2 153 32 16 GLY C C 177.229 0.3 1 154 32 16 GLY CA C 45.690 0.3 1 155 33 17 ALA H H 7.481 0.02 1 156 33 17 ALA HA H 4.150 0.02 1 157 33 17 ALA HB H 1.330 0.02 1 158 33 17 ALA C C 176.669 0.3 1 159 33 17 ALA CA C 54.204 0.3 1 160 33 17 ALA CB C 19.331 0.3 1 161 33 17 ALA N N 122.188 0.3 1 162 34 18 HIS H H 8.759 0.02 1 163 34 18 HIS HA H 4.488 0.02 1 164 34 18 HIS HB2 H 3.396 0.02 2 165 34 18 HIS HB3 H 2.748 0.02 2 166 34 18 HIS HD2 H 7.694 0.02 1 167 34 18 HIS C C 175.750 0.3 1 168 34 18 HIS CA C 55.111 0.3 1 169 34 18 HIS CB C 31.043 0.3 1 170 34 18 HIS CD2 C 120.184 0.3 1 171 34 18 HIS N N 119.012 0.3 1 172 35 19 ARG H H 8.027 0.02 1 173 35 19 ARG HA H 4.676 0.02 1 174 35 19 ARG HB2 H 1.362 0.02 2 175 35 19 ARG HB3 H 1.355 0.02 2 176 35 19 ARG HD2 H 2.745 0.02 2 177 35 19 ARG HD3 H 2.427 0.02 2 178 35 19 ARG HG2 H 1.193 0.02 2 179 35 19 ARG HG3 H 1.139 0.02 2 180 35 19 ARG C C 177.545 0.3 1 181 35 19 ARG CA C 53.904 0.3 1 182 35 19 ARG CB C 28.666 0.3 1 183 35 19 ARG CD C 43.534 0.3 1 184 35 19 ARG CG C 27.342 0.3 1 185 35 19 ARG N N 127.682 0.3 1 186 36 20 GLY H H 9.286 0.02 1 187 36 20 GLY HA2 H 4.233 0.02 2 188 36 20 GLY HA3 H 3.203 0.02 2 189 36 20 GLY C C 173.629 0.3 1 190 36 20 GLY CA C 45.590 0.3 1 191 36 20 GLY N N 109.523 0.3 1 192 37 21 ARG H H 9.419 0.02 1 193 37 21 ARG HA H 4.658 0.02 1 194 37 21 ARG HB2 H 2.053 0.02 2 195 37 21 ARG HB3 H 1.711 0.02 2 196 37 21 ARG HD2 H 3.061 0.02 2 197 37 21 ARG HD3 H 2.972 0.02 2 198 37 21 ARG HG2 H 1.745 0.02 2 199 37 21 ARG HG3 H 1.735 0.02 2 200 37 21 ARG C C 175.032 0.3 1 201 37 21 ARG CA C 55.675 0.3 1 202 37 21 ARG CB C 28.362 0.3 1 203 37 21 ARG CD C 42.482 0.3 1 204 37 21 ARG CG C 30.014 0.3 1 205 37 21 ARG N N 127.100 0.3 1 206 38 22 VAL H H 7.623 0.02 1 207 38 22 VAL HA H 4.599 0.02 1 208 38 22 VAL HB H 1.587 0.02 1 209 38 22 VAL HG1 H 0.648 0.02 2 210 38 22 VAL HG2 H 0.342 0.02 2 211 38 22 VAL C C 174.357 0.3 1 212 38 22 VAL CA C 59.841 0.3 1 213 38 22 VAL CB C 33.410 0.3 1 214 38 22 VAL CG1 C 21.837 0.3 2 215 38 22 VAL CG2 C 20.651 0.3 2 216 38 22 VAL N N 126.323 0.3 1 217 39 23 ASN H H 8.976 0.02 1 218 39 23 ASN HA H 4.686 0.02 1 219 39 23 ASN HB2 H 2.859 0.02 2 220 39 23 ASN HB3 H 3.154 0.02 2 221 39 23 ASN CA C 51.528 0.3 1 222 39 23 ASN CB C 40.835 0.3 1 223 39 23 ASN N N 123.125 0.3 1 224 40 24 LYS HA H 3.862 0.02 1 225 40 24 LYS HB2 H 1.941 0.02 2 226 40 24 LYS HB3 H 1.852 0.02 2 227 40 24 LYS HD2 H 1.755 0.02 2 228 40 24 LYS HD3 H 1.675 0.02 2 229 40 24 LYS HE2 H 3.088 0.02 2 230 40 24 LYS HE3 H 2.907 0.02 2 231 40 24 LYS HG2 H 1.567 0.02 2 232 40 24 LYS HG3 H 1.408 0.02 2 233 40 24 LYS C C 176.066 0.3 1 234 40 24 LYS CA C 58.946 0.3 1 235 40 24 LYS CB C 32.205 0.3 1 236 40 24 LYS CD C 29.717 0.3 1 237 40 24 LYS CE C 42.023 0.3 1 238 40 24 LYS CG C 24.814 0.3 1 239 41 25 LYS H H 7.845 0.02 1 240 41 25 LYS HA H 4.121 0.02 1 241 41 25 LYS HB2 H 1.635 0.02 2 242 41 25 LYS HB3 H 1.686 0.02 2 243 41 25 LYS HD2 H 1.775 0.02 2 244 41 25 LYS HD3 H 1.776 0.02 2 245 41 25 LYS HE2 H 3.061 0.02 2 246 41 25 LYS HE3 H 2.982 0.02 2 247 41 25 LYS HG2 H 1.187 0.02 2 248 41 25 LYS HG3 H 1.087 0.02 2 249 41 25 LYS C C 177.272 0.3 1 250 41 25 LYS CA C 57.458 0.3 1 251 41 25 LYS CB C 32.525 0.3 1 252 41 25 LYS CD C 29.557 0.3 1 253 41 25 LYS CE C 42.779 0.3 1 254 41 25 LYS CG C 25.561 0.3 1 255 41 25 LYS N N 116.787 0.3 1 256 42 26 ASN H H 7.934 0.02 1 257 42 26 ASN HA H 4.305 0.02 1 258 42 26 ASN HB2 H 3.467 0.02 2 259 42 26 ASN HB3 H 2.839 0.02 2 260 42 26 ASN C C 179.656 0.3 1 261 42 26 ASN CA C 52.350 0.3 1 262 42 26 ASN CB C 39.289 0.3 1 263 42 26 ASN N N 114.677 0.3 1 264 43 27 ILE H H 7.745 0.02 1 265 43 27 ILE HA H 3.704 0.02 1 266 43 27 ILE HB H 1.787 0.02 1 267 43 27 ILE HD1 H 0.099 0.02 1 268 43 27 ILE HG12 H 0.777 0.02 2 269 43 27 ILE HG13 H 0.602 0.02 2 270 43 27 ILE HG2 H 0.719 0.02 1 271 43 27 ILE C C 174.271 0.3 1 272 43 27 ILE CA C 64.589 0.3 1 273 43 27 ILE CB C 36.671 0.3 1 274 43 27 ILE CD1 C 13.960 0.3 1 275 43 27 ILE CG1 C 22.116 0.3 1 276 43 27 ILE CG2 C 16.643 0.3 1 277 43 27 ILE N N 120.988 0.3 1 278 44 28 VAL H H 6.167 0.02 1 279 44 28 VAL HA H 3.487 0.02 1 280 44 28 VAL HB H 1.742 0.02 1 281 44 28 VAL HG1 H 0.607 0.02 2 282 44 28 VAL HG2 H 0.205 0.02 2 283 44 28 VAL C C 176.152 0.3 1 284 44 28 VAL CA C 63.697 0.3 1 285 44 28 VAL CB C 30.746 0.3 1 286 44 28 VAL CG1 C 21.538 0.3 2 287 44 28 VAL CG2 C 18.430 0.3 2 288 44 28 VAL N N 110.465 0.3 1 289 45 29 TRP H H 7.460 0.02 1 290 45 29 TRP HA H 4.743 0.02 1 291 45 29 TRP HB2 H 3.333 0.02 2 292 45 29 TRP HB3 H 3.245 0.02 2 293 45 29 TRP HD1 H 7.065 0.02 1 294 45 29 TRP HE3 H 7.488 0.02 1 295 45 29 TRP HH2 H 7.324 0.02 1 296 45 29 TRP HZ2 H 7.517 0.02 1 297 45 29 TRP HZ3 H 7.001 0.02 1 298 45 29 TRP C C 175.190 0.3 1 299 45 29 TRP CA C 55.677 0.3 1 300 45 29 TRP CB C 31.334 0.3 1 301 45 29 TRP CD1 C 126.514 0.3 1 302 45 29 TRP CE3 C 120.907 0.3 1 303 45 29 TRP CH2 C 125.332 0.3 1 304 45 29 TRP CZ2 C 114.551 0.3 1 305 45 29 TRP CZ3 C 121.667 0.3 1 306 45 29 TRP N N 118.431 0.3 1 307 46 30 HIS H H 7.584 0.02 1 308 46 30 HIS HD2 H 6.740 0.02 1 309 46 30 HIS HE1 H 7.383 0.02 1 310 46 30 HIS CA C 57.148 0.3 1 311 46 30 HIS CB C 32.520 0.3 1 312 46 30 HIS CD2 C 116.836 0.3 1 313 46 30 HIS CE1 C 136.823 0.3 1 314 46 30 HIS N N 122.907 0.3 1 315 47 31 GLU HA H 4.086 0.02 1 316 47 31 GLU HB2 H 2.194 0.02 2 317 47 31 GLU HB3 H 2.186 0.02 2 318 47 31 GLU HG2 H 2.466 0.02 2 319 47 31 GLU HG3 H 2.418 0.02 2 320 47 31 GLU C C 175.851 0.3 1 321 47 31 GLU CA C 56.567 0.3 1 322 47 31 GLU CB C 32.227 0.3 1 323 47 31 GLU CG C 36.381 0.3 1 324 48 32 LEU H H 9.309 0.02 1 325 48 32 LEU HA H 4.219 0.02 1 326 48 32 LEU HB2 H 1.554 0.02 2 327 48 32 LEU HB3 H 1.080 0.02 2 328 48 32 LEU HD1 H 0.650 0.02 2 329 48 32 LEU HD2 H 0.021 0.02 2 330 48 32 LEU HG H 1.316 0.02 1 331 48 32 LEU C C 177.789 0.3 1 332 48 32 LEU CA C 55.377 0.3 1 333 48 32 LEU CB C 42.024 0.3 1 334 48 32 LEU CD1 C 26.589 0.3 2 335 48 32 LEU CD2 C 20.937 0.3 2 336 48 32 LEU CG C 29.123 0.3 1 337 48 32 LEU N N 128.736 0.3 1 338 49 33 ILE H H 7.996 0.02 1 339 49 33 ILE HA H 3.243 0.02 1 340 49 33 ILE HB H 1.660 0.02 1 341 49 33 ILE HD1 H 1.048 0.02 1 342 49 33 ILE HG12 H 1.466 0.02 2 343 49 33 ILE HG13 H 1.087 0.02 2 344 49 33 ILE HG2 H 0.549 0.02 1 345 49 33 ILE C C 174.659 0.3 1 346 49 33 ILE CA C 63.693 0.3 1 347 49 33 ILE CB C 38.016 0.3 1 348 49 33 ILE CD1 C 14.415 0.3 1 349 49 33 ILE CG1 C 27.639 0.3 1 350 49 33 ILE CG2 C 17.377 0.3 1 351 49 33 ILE N N 120.070 0.3 1 352 50 34 GLY H H 9.030 0.02 1 353 50 34 GLY HA2 H 4.690 0.02 2 354 50 34 GLY HA3 H 3.479 0.02 2 355 50 34 GLY C C 175.032 0.3 1 356 50 34 GLY CA C 44.402 0.3 1 357 50 34 GLY N N 110.223 0.3 1 358 51 35 LEU H H 8.384 0.02 1 359 51 35 LEU HA H 4.680 0.02 1 360 51 35 LEU HB2 H 2.185 0.02 2 361 51 35 LEU HB3 H 1.501 0.02 2 362 51 35 LEU HD1 H 0.147 0.02 2 363 51 35 LEU HD2 H 0.466 0.02 2 364 51 35 LEU HG H 1.546 0.02 1 365 51 35 LEU C C 173.740 0.3 1 366 51 35 LEU CA C 54.199 0.3 1 367 51 35 LEU CB C 42.914 0.3 1 368 51 35 LEU CD1 C 21.240 0.3 2 369 51 35 LEU CD2 C 26.288 0.3 2 370 51 35 LEU CG C 27.342 0.3 1 371 51 35 LEU N N 120.531 0.3 1 372 52 36 LYS H H 7.485 0.02 1 373 52 36 LYS HA H 4.231 0.02 1 374 52 36 LYS HB2 H 1.740 0.02 2 375 52 36 LYS HB3 H 1.460 0.02 2 376 52 36 LYS HD2 H 1.356 0.02 2 377 52 36 LYS HD3 H 1.326 0.02 2 378 52 36 LYS HE2 H 2.732 0.02 2 379 52 36 LYS HE3 H 2.623 0.02 2 380 52 36 LYS HG2 H 1.006 0.02 2 381 52 36 LYS HG3 H 0.951 0.02 2 382 52 36 LYS C C 175.003 0.3 1 383 52 36 LYS CA C 55.682 0.3 1 384 52 36 LYS CB C 32.990 0.3 1 385 52 36 LYS CD C 29.123 0.3 1 386 52 36 LYS CE C 42.482 0.3 1 387 52 36 LYS CG C 24.811 0.3 1 388 52 36 LYS N N 122.405 0.3 1 389 53 37 VAL H H 9.058 0.02 1 390 53 37 VAL HA H 5.030 0.02 1 391 53 37 VAL HB H 1.505 0.02 1 392 53 37 VAL HG1 H 0.480 0.02 2 393 53 37 VAL HG2 H -0.059 0.02 2 394 53 37 VAL C C 171.126 0.3 1 395 53 37 VAL CA C 58.363 0.3 1 396 53 37 VAL CB C 35.790 0.3 1 397 53 37 VAL CG1 C 20.592 0.3 2 398 53 37 VAL CG2 C 23.320 0.3 2 399 53 37 VAL N N 124.652 0.3 1 400 54 38 ARG H H 8.111 0.02 1 401 54 38 ARG HA H 5.284 0.02 1 402 54 38 ARG HB2 H 1.679 0.02 2 403 54 38 ARG HB3 H 1.595 0.02 2 404 54 38 ARG HD2 H 3.164 0.02 2 405 54 38 ARG HD3 H 3.052 0.02 2 406 54 38 ARG HG2 H 1.390 0.02 2 407 54 38 ARG HG3 H 1.332 0.02 2 408 54 38 ARG C C 176.081 0.3 1 409 54 38 ARG CA C 53.598 0.3 1 410 54 38 ARG CB C 34.603 0.3 1 411 54 38 ARG CD C 43.207 0.3 1 412 54 38 ARG CG C 27.479 0.3 1 413 54 38 ARG N N 123.586 0.3 1 414 55 39 VAL H H 8.637 0.02 1 415 55 39 VAL HA H 4.045 0.02 1 416 55 39 VAL HB H 2.372 0.02 1 417 55 39 VAL HG1 H 0.586 0.02 2 418 55 39 VAL HG2 H 0.790 0.02 2 419 55 39 VAL C C 176.181 0.3 1 420 55 39 VAL CA C 62.804 0.3 1 421 55 39 VAL CB C 30.484 0.3 1 422 55 39 VAL CG1 C 22.426 0.3 2 423 55 39 VAL CG2 C 20.946 0.3 2 424 55 39 VAL N N 125.456 0.3 1 425 56 40 VAL H H 8.024 0.02 1 426 56 40 VAL HA H 4.088 0.02 1 427 56 40 VAL HB H 1.965 0.02 1 428 56 40 VAL HG1 H 0.812 0.02 2 429 56 40 VAL HG2 H 0.710 0.02 2 430 56 40 VAL C C 175.344 0.3 1 431 56 40 VAL CA C 62.806 0.3 1 432 56 40 VAL CB C 32.224 0.3 1 433 56 40 VAL CG1 C 22.133 0.3 2 434 56 40 VAL CG2 C 20.352 0.3 2 435 56 40 VAL N N 124.991 0.3 1 436 57 41 ASN H H 7.499 0.02 1 437 57 41 ASN HA H 4.783 0.02 1 438 57 41 ASN HB2 H 2.559 0.02 2 439 57 41 ASN HB3 H 2.497 0.02 2 440 57 41 ASN C C 172.921 0.3 1 441 57 41 ASN CA C 52.423 0.3 1 442 57 41 ASN CB C 42.023 0.3 1 443 57 41 ASN N N 114.795 0.3 1 444 58 42 SER H H 8.160 0.02 1 445 58 42 SER HA H 5.164 0.02 1 446 58 42 SER HB2 H 3.904 0.02 2 447 58 42 SER HB3 H 3.594 0.02 2 448 58 42 SER C C 174.199 0.3 1 449 58 42 SER CA C 56.861 0.3 1 450 58 42 SER CB C 63.701 0.3 1 451 58 42 SER N N 115.605 0.3 1 452 59 43 THR H H 8.024 0.02 1 453 59 43 THR HA H 4.263 0.02 1 454 59 43 THR HB H 4.378 0.02 1 455 59 43 THR HG2 H 1.261 0.02 1 456 59 43 THR C C 174.443 0.3 1 457 59 43 THR CA C 63.266 0.3 1 458 59 43 THR CB C 68.321 0.3 1 459 59 43 THR CG2 C 22.140 0.3 1 460 59 43 THR N N 116.556 0.3 1 461 60 44 HIS H H 8.312 0.02 1 462 60 44 HIS HD2 H 7.471 0.02 1 463 60 44 HIS HE1 H 6.771 0.02 1 464 60 44 HIS CA C 52.878 0.3 1 465 60 44 HIS CB C 32.038 0.3 1 466 60 44 HIS CD2 C 125.117 0.3 1 467 60 44 HIS CE1 C 136.391 0.3 1 468 60 44 HIS N N 123.822 0.3 1 469 62 46 GLY HA2 H 3.841 0.02 2 470 62 46 GLY HA3 H 3.593 0.02 2 471 62 46 GLY C C 174.989 0.3 1 472 62 46 GLY CA C 45.590 0.3 1 473 63 47 TYR H H 7.288 0.02 1 474 63 47 TYR HA H 4.808 0.02 1 475 63 47 TYR HB2 H 3.192 0.02 2 476 63 47 TYR HB3 H 2.702 0.02 2 477 63 47 TYR HD1 H 7.060 0.02 3 478 63 47 TYR HD2 H 7.060 0.02 3 479 63 47 TYR HE1 H 6.717 0.02 3 480 63 47 TYR HE2 H 6.717 0.02 3 481 63 47 TYR C C 175.549 0.3 1 482 63 47 TYR CA C 55.968 0.3 1 483 63 47 TYR CB C 39.050 0.3 1 484 63 47 TYR CD1 C 132.126 0.3 3 485 63 47 TYR CD2 C 132.126 0.3 3 486 63 47 TYR CE1 C 118.005 0.3 3 487 63 47 TYR CE2 C 118.005 0.3 3 488 63 47 TYR N N 116.557 0.3 1 489 64 48 VAL H H 7.248 0.02 1 490 64 48 VAL HA H 3.139 0.02 1 491 64 48 VAL HB H 2.002 0.02 1 492 64 48 VAL HG1 H 0.973 0.02 2 493 64 48 VAL HG2 H 0.849 0.02 2 494 64 48 VAL C C 177.287 0.3 1 495 64 48 VAL CA C 65.470 0.3 1 496 64 48 VAL CB C 31.045 0.3 1 497 64 48 VAL CG1 C 23.615 0.3 2 498 64 48 VAL CG2 C 20.950 0.3 2 499 64 48 VAL N N 117.848 0.3 1 500 65 49 GLY H H 8.412 0.02 1 501 65 49 GLY HA2 H 4.282 0.02 2 502 65 49 GLY HA3 H 3.487 0.02 2 503 65 49 GLY C C 174.774 0.3 1 504 65 49 GLY CA C 44.486 0.3 1 505 65 49 GLY N N 115.328 0.3 1 506 66 50 ILE H H 7.053 0.02 1 507 66 50 ILE HA H 3.147 0.02 1 508 66 50 ILE HB H 1.080 0.02 1 509 66 50 ILE HD1 H 0.304 0.02 1 510 66 50 ILE HG12 H 0.944 0.02 2 511 66 50 ILE HG13 H 0.945 0.02 2 512 66 50 ILE HG2 H -0.067 0.02 1 513 66 50 ILE C C 174.300 0.3 1 514 66 50 ILE CA C 63.397 0.3 1 515 66 50 ILE CB C 37.572 0.3 1 516 66 50 ILE CD1 C 15.299 0.3 1 517 66 50 ILE CG1 C 27.776 0.3 1 518 66 50 ILE CG2 C 16.198 0.3 1 519 66 50 ILE N N 122.116 0.3 1 520 67 51 GLU H H 7.084 0.02 1 521 67 51 GLU HA H 5.304 0.02 1 522 67 51 GLU HB2 H 1.929 0.02 2 523 67 51 GLU HB3 H 1.929 0.02 2 524 67 51 GLU HG2 H 2.171 0.02 2 525 67 51 GLU HG3 H 2.077 0.02 2 526 67 51 GLU C C 174.644 0.3 1 527 67 51 GLU CA C 53.904 0.3 1 528 67 51 GLU CB C 33.704 0.3 1 529 67 51 GLU CG C 36.087 0.3 1 530 67 51 GLU N N 125.105 0.3 1 531 68 52 GLY H H 8.372 0.02 1 532 68 52 GLY HA2 H 4.316 0.02 2 533 68 52 GLY HA3 H 3.992 0.02 2 534 68 52 GLY C C 171.600 0.3 1 535 68 52 GLY CA C 45.524 0.3 1 536 68 52 GLY N N 109.668 0.3 1 537 69 53 TYR H H 8.377 0.02 1 538 69 53 TYR HA H 5.041 0.02 1 539 69 53 TYR HB2 H 2.235 0.02 2 540 69 53 TYR HB3 H 2.194 0.02 2 541 69 53 TYR HD1 H 6.970 0.02 3 542 69 53 TYR HD2 H 6.970 0.02 3 543 69 53 TYR HE1 H 6.663 0.02 3 544 69 53 TYR HE2 H 6.663 0.02 3 545 69 53 TYR C C 176.181 0.3 1 546 69 53 TYR CA C 57.761 0.3 1 547 69 53 TYR CB C 40.999 0.3 1 548 69 53 TYR CD1 C 132.947 0.3 3 549 69 53 TYR CD2 C 132.947 0.3 3 550 69 53 TYR CE1 C 117.976 0.3 3 551 69 53 TYR CE2 C 117.976 0.3 3 552 69 53 TYR N N 119.593 0.3 1 553 70 54 VAL H H 8.736 0.02 1 554 70 54 VAL HA H 4.103 0.02 1 555 70 54 VAL HB H 2.716 0.02 1 556 70 54 VAL HG1 H 0.947 0.02 2 557 70 54 VAL HG2 H 0.855 0.02 2 558 70 54 VAL C C 176.483 0.3 1 559 70 54 VAL CA C 63.367 0.3 1 560 70 54 VAL CB C 30.745 0.3 1 561 70 54 VAL CG1 C 23.022 0.3 2 562 70 54 VAL CG2 C 23.619 0.3 2 563 70 54 VAL N N 123.361 0.3 1 564 71 55 ILE H H 9.081 0.02 1 565 71 55 ILE HA H 4.785 0.02 1 566 71 55 ILE HB H 1.970 0.02 1 567 71 55 ILE HD1 H 0.679 0.02 1 568 71 55 ILE HG12 H 0.804 0.02 2 569 71 55 ILE HG13 H 0.804 0.02 2 570 71 55 ILE HG2 H 0.403 0.02 1 571 71 55 ILE C C 175.377 0.3 1 572 71 55 ILE CA C 60.426 0.3 1 573 71 55 ILE CB C 39.804 0.3 1 574 71 55 ILE CD1 C 15.603 0.3 1 575 71 55 ILE CG1 C 17.092 0.3 1 576 71 55 ILE CG2 C 18.576 0.3 1 577 71 55 ILE N N 119.898 0.3 1 578 72 56 ASP H H 7.989 0.02 1 579 72 56 ASP HA H 4.929 0.02 1 580 72 56 ASP HB2 H 3.017 0.02 2 581 72 56 ASP HB3 H 2.258 0.02 2 582 72 56 ASP C C 172.993 0.3 1 583 72 56 ASP CA C 53.303 0.3 1 584 72 56 ASP CB C 42.020 0.3 1 585 72 56 ASP N N 118.419 0.3 1 586 73 57 GLU H H 9.309 0.02 1 587 73 57 GLU HA H 4.855 0.02 1 588 73 57 GLU HB2 H 1.817 0.02 2 589 73 57 GLU HB3 H 1.774 0.02 2 590 73 57 GLU HG2 H 2.313 0.02 2 591 73 57 GLU HG3 H 2.294 0.02 2 592 73 57 GLU C C 173.711 0.3 1 593 73 57 GLU CA C 55.384 0.3 1 594 73 57 GLU CB C 32.821 0.3 1 595 73 57 GLU CG C 38.842 0.3 1 596 73 57 GLU N N 123.957 0.3 1 597 74 58 THR H H 8.710 0.02 1 598 74 58 THR HA H 4.939 0.02 1 599 74 58 THR HB H 4.757 0.02 1 600 74 58 THR HG2 H 1.106 0.02 1 601 74 58 THR CA C 59.246 0.3 1 602 74 58 THR CB C 70.219 0.3 1 603 74 58 THR CG2 C 21.541 0.3 1 604 74 58 THR N N 116.662 0.3 1 605 76 60 ASN HA H 5.278 0.02 1 606 76 60 ASN HB2 H 2.899 0.02 2 607 76 60 ASN HB3 H 2.590 0.02 2 608 76 60 ASN C C 175.434 0.3 1 609 76 60 ASN CA C 52.118 0.3 1 610 76 60 ASN CB C 40.664 0.3 1 611 77 61 MET H H 7.471 0.02 1 612 77 61 MET HA H 5.349 0.02 1 613 77 61 MET HB2 H 1.944 0.02 2 614 77 61 MET HB3 H 1.787 0.02 2 615 77 61 MET HG2 H 2.370 0.02 2 616 77 61 MET HG3 H 2.178 0.02 2 617 77 61 MET C C 174.802 0.3 1 618 77 61 MET CA C 55.085 0.3 1 619 77 61 MET CB C 36.681 0.3 1 620 77 61 MET CG C 31.933 0.3 1 621 77 61 MET N N 119.834 0.3 1 622 78 62 LEU H H 8.956 0.02 1 623 78 62 LEU HA H 4.768 0.02 1 624 78 62 LEU HB2 H 1.408 0.02 2 625 78 62 LEU HB3 H 1.166 0.02 2 626 78 62 LEU HD1 H 0.795 0.02 2 627 78 62 LEU HD2 H 0.205 0.02 2 628 78 62 LEU HG H 1.320 0.02 1 629 78 62 LEU C C 174.501 0.3 1 630 78 62 LEU CA C 53.614 0.3 1 631 78 62 LEU CB C 44.712 0.3 1 632 78 62 LEU CD1 C 24.209 0.3 2 633 78 62 LEU CD2 C 25.397 0.3 2 634 78 62 LEU CG C 26.588 0.3 1 635 78 62 LEU N N 121.233 0.3 1 636 79 63 VAL H H 8.085 0.02 1 637 79 63 VAL HA H 4.735 0.02 1 638 79 63 VAL HB H 1.606 0.02 1 639 79 63 VAL HG1 H 0.711 0.02 2 640 79 63 VAL HG2 H 0.148 0.02 2 641 79 63 VAL C C 175.276 0.3 1 642 79 63 VAL CA C 61.623 0.3 1 643 79 63 VAL CB C 31.195 0.3 1 644 79 63 VAL CG1 C 20.060 0.3 2 645 79 63 VAL CG2 C 20.952 0.3 2 646 79 63 VAL N N 124.133 0.3 1 647 80 64 ILE H H 9.304 0.02 1 648 80 64 ILE HA H 4.712 0.02 1 649 80 64 ILE HB H 1.603 0.02 1 650 80 64 ILE HD1 H 0.538 0.02 1 651 80 64 ILE HG12 H 1.376 0.02 2 652 80 64 ILE HG13 H 1.346 0.02 2 653 80 64 ILE HG2 H 0.496 0.02 1 654 80 64 ILE C C 174.056 0.3 1 655 80 64 ILE CA C 59.542 0.3 1 656 80 64 ILE CB C 42.030 0.3 1 657 80 64 ILE CD1 C 14.118 0.3 1 658 80 64 ILE CG1 C 25.845 0.3 1 659 80 64 ILE CG2 C 16.487 0.3 1 660 80 64 ILE N N 129.914 0.3 1 661 81 65 ALA H H 9.439 0.02 1 662 81 65 ALA HA H 5.087 0.02 1 663 81 65 ALA HB H 1.320 0.02 1 664 81 65 ALA C C 176.913 0.3 1 665 81 65 ALA CA C 50.639 0.3 1 666 81 65 ALA CB C 21.471 0.3 1 667 81 65 ALA N N 129.913 0.3 1 668 82 66 GLY H H 8.671 0.02 1 669 82 66 GLY HA2 H 4.202 0.02 2 670 82 66 GLY HA3 H 5.072 0.02 2 671 82 66 GLY C C 172.941 0.3 1 672 82 66 GLY CA C 44.101 0.3 1 673 82 66 GLY N N 113.624 0.3 1 674 83 67 GLU H H 8.617 0.02 1 675 83 67 GLU C C 172.941 0.3 1 676 83 67 GLU CA C 59.016 0.3 1 677 83 67 GLU N N 119.783 0.3 1 678 84 68 ASN HA H 4.780 0.02 1 679 84 68 ASN HB2 H 2.853 0.02 2 680 84 68 ASN HB3 H 2.853 0.02 2 681 84 68 ASN C C 173.840 0.3 1 682 84 68 ASN CA C 52.712 0.3 1 683 84 68 ASN CB C 40.111 0.3 1 684 85 69 LYS H H 7.062 0.02 1 685 85 69 LYS HA H 4.299 0.02 1 686 85 69 LYS HB2 H 1.005 0.02 2 687 85 69 LYS HB3 H 0.858 0.02 2 688 85 69 LYS HD2 H 1.366 0.02 2 689 85 69 LYS HD3 H 1.286 0.02 2 690 85 69 LYS HE2 H 2.761 0.02 2 691 85 69 LYS HE3 H 2.650 0.02 2 692 85 69 LYS HG2 H 0.793 0.02 2 693 85 69 LYS HG3 H 0.793 0.02 2 694 85 69 LYS C C 173.237 0.3 1 695 85 69 LYS CA C 55.379 0.3 1 696 85 69 LYS CB C 36.094 0.3 1 697 85 69 LYS CD C 29.420 0.3 1 698 85 69 LYS CE C 41.729 0.3 1 699 85 69 LYS CG C 24.139 0.3 1 700 85 69 LYS N N 118.432 0.3 1 701 86 70 VAL H H 7.742 0.02 1 702 86 70 VAL HA H 4.713 0.02 1 703 86 70 VAL HB H 1.745 0.02 1 704 86 70 VAL HG1 H 0.767 0.02 2 705 86 70 VAL HG2 H 0.647 0.02 2 706 86 70 VAL C C 174.745 0.3 1 707 86 70 VAL CA C 60.727 0.3 1 708 86 70 VAL CB C 33.708 0.3 1 709 86 70 VAL CG1 C 21.548 0.3 2 710 86 70 VAL CG2 C 21.552 0.3 2 711 86 70 VAL N N 120.063 0.3 1 712 87 71 TRP H H 9.528 0.02 1 713 87 71 TRP HA H 4.914 0.02 1 714 87 71 TRP HB2 H 3.098 0.02 2 715 87 71 TRP HB3 H 2.916 0.02 2 716 87 71 TRP HD1 H 7.210 0.02 1 717 87 71 TRP HE3 H 7.406 0.02 1 718 87 71 TRP HH2 H 7.264 0.02 1 719 87 71 TRP HZ2 H 7.517 0.02 1 720 87 71 TRP HZ3 H 7.098 0.02 1 721 87 71 TRP C C 174.845 0.3 1 722 87 71 TRP CA C 57.048 0.3 1 723 87 71 TRP CB C 32.968 0.3 1 724 87 71 TRP CD1 C 127.376 0.3 1 725 87 71 TRP CE3 C 119.615 0.3 1 726 87 71 TRP CH2 C 124.575 0.3 1 727 87 71 TRP CZ2 C 114.550 0.3 1 728 87 71 TRP CZ3 C 121.560 0.3 1 729 87 71 TRP N N 127.333 0.3 1 730 88 72 LYS H H 8.549 0.02 1 731 88 72 LYS HA H 4.811 0.02 1 732 88 72 LYS HB2 H 1.859 0.02 2 733 88 72 LYS HB3 H 1.857 0.02 2 734 88 72 LYS HD2 H 1.755 0.02 2 735 88 72 LYS HD3 H 1.772 0.02 2 736 88 72 LYS HE2 H 3.061 0.02 2 737 88 72 LYS HE3 H 2.972 0.02 2 738 88 72 LYS HG2 H 1.513 0.02 2 739 88 72 LYS HG3 H 1.319 0.02 2 740 88 72 LYS C C 175.348 0.3 1 741 88 72 LYS CA C 55.686 0.3 1 742 88 72 LYS CB C 32.524 0.3 1 743 88 72 LYS CD C 29.553 0.3 1 744 88 72 LYS CE C 42.779 0.3 1 745 88 72 LYS CG C 25.694 0.3 1 746 88 72 LYS N N 123.585 0.3 1 747 89 73 VAL H H 8.794 0.02 1 748 89 73 VAL HA H 4.361 0.02 1 749 89 73 VAL HB H 1.805 0.02 1 750 89 73 VAL HG1 H 0.781 0.02 2 751 89 73 VAL HG2 H 0.588 0.02 2 752 89 73 VAL CA C 58.362 0.3 1 753 89 73 VAL CB C 34.604 0.3 1 754 89 73 VAL N N 124.371 0.3 1 755 90 74 PRO HA H 5.057 0.02 1 756 90 74 PRO HB2 H 2.340 0.02 2 757 90 74 PRO HB3 H 1.967 0.02 2 758 90 74 PRO C C 177.186 0.3 1 759 90 74 PRO CA C 61.614 0.3 1 760 90 74 PRO CB C 31.636 0.3 1 761 91 75 LYS H H 8.043 0.02 1 762 91 75 LYS HA H 3.997 0.02 1 763 91 75 LYS HB2 H 2.023 0.02 2 764 91 75 LYS HB3 H 1.744 0.02 2 765 91 75 LYS C C 178.450 0.3 1 766 91 75 LYS CA C 59.539 0.3 1 767 91 75 LYS CB C 34.325 0.3 1 768 91 75 LYS N N 121.001 0.3 1 769 92 76 ASP H H 8.474 0.02 1 770 92 76 ASP HA H 3.744 0.02 1 771 92 76 ASP HB2 H 2.866 0.02 2 772 92 76 ASP HB3 H 2.565 0.02 2 773 92 76 ASP C C 177.028 0.3 1 774 92 76 ASP CA C 56.868 0.3 1 775 92 76 ASP CB C 39.350 0.3 1 776 92 76 ASP N N 111.864 0.3 1 777 93 77 VAL H H 6.651 0.02 1 778 93 77 VAL HA H 4.639 0.02 1 779 93 77 VAL HB H 2.829 0.02 1 780 93 77 VAL HG1 H 0.842 0.02 2 781 93 77 VAL HG2 H 0.883 0.02 2 782 93 77 VAL C C 176.466 0.3 1 783 93 77 VAL CA C 60.130 0.3 1 784 93 77 VAL CB C 31.041 0.3 1 785 93 77 VAL CG1 C 18.572 0.3 2 786 93 77 VAL CG2 C 21.095 0.3 2 787 93 77 VAL N N 107.879 0.3 1 788 94 78 CYS H H 7.206 0.02 1 789 94 78 CYS HA H 5.018 0.02 1 790 94 78 CYS HB2 H 1.981 0.02 2 791 94 78 CYS HB3 H 1.655 0.02 2 792 94 78 CYS C C 173.026 0.3 1 793 94 78 CYS CA C 58.059 0.3 1 794 94 78 CYS CB C 31.372 0.3 1 795 94 78 CYS N N 117.946 0.3 1 796 95 79 ILE H H 8.132 0.02 1 797 95 79 ILE HA H 4.121 0.02 1 798 95 79 ILE HB H 1.585 0.02 1 799 95 79 ILE HD1 H 0.779 0.02 1 800 95 79 ILE HG12 H 1.117 0.02 2 801 95 79 ILE HG13 H 1.116 0.02 2 802 95 79 ILE HG2 H 0.689 0.02 1 803 95 79 ILE C C 174.688 0.3 1 804 95 79 ILE CA C 61.024 0.3 1 805 95 79 ILE CB C 38.069 0.3 1 806 95 79 ILE CD1 C 11.745 0.3 1 807 95 79 ILE CG1 C 27.180 0.3 1 808 95 79 ILE CG2 C 16.937 0.3 1 809 95 79 ILE N N 121.854 0.3 1 810 96 80 PHE H H 8.373 0.02 1 811 96 80 PHE HA H 4.964 0.02 1 812 96 80 PHE HB2 H 2.540 0.02 2 813 96 80 PHE HB3 H 2.179 0.02 2 814 96 80 PHE HD1 H 6.969 0.02 3 815 96 80 PHE HD2 H 6.969 0.02 3 816 96 80 PHE C C 173.998 0.3 1 817 96 80 PHE CA C 56.855 0.3 1 818 96 80 PHE CB C 43.949 0.3 1 819 96 80 PHE CD1 C 132.988 0.3 3 820 96 80 PHE CD2 C 132.988 0.3 3 821 96 80 PHE N N 125.867 0.3 1 822 97 81 GLU H H 8.963 0.02 1 823 97 81 GLU HA H 5.252 0.02 1 824 97 81 GLU HB2 H 1.991 0.02 2 825 97 81 GLU HB3 H 1.575 0.02 2 826 97 81 GLU HG2 H 1.803 0.02 2 827 97 81 GLU HG3 H 1.803 0.02 2 828 97 81 GLU C C 175.564 0.3 1 829 97 81 GLU CA C 55.085 0.3 1 830 97 81 GLU CB C 33.708 0.3 1 831 97 81 GLU CG C 38.457 0.3 1 832 97 81 GLU N N 121.013 0.3 1 833 98 82 PHE H H 9.276 0.02 1 834 98 82 PHE HA H 5.301 0.02 1 835 98 82 PHE HB2 H 2.846 0.02 2 836 98 82 PHE HB3 H 2.614 0.02 2 837 98 82 PHE HD1 H 7.066 0.02 3 838 98 82 PHE HD2 H 7.066 0.02 3 839 98 82 PHE HE1 H 6.802 0.02 3 840 98 82 PHE HE2 H 6.802 0.02 3 841 98 82 PHE HZ H 6.357 0.02 1 842 98 82 PHE C C 174.630 0.3 1 843 98 82 PHE CA C 57.162 0.3 1 844 98 82 PHE CB C 42.021 0.3 1 845 98 82 PHE CD1 C 132.512 0.3 3 846 98 82 PHE CD2 C 132.513 0.3 3 847 98 82 PHE CE1 C 130.504 0.3 3 848 98 82 PHE CE2 C 130.504 0.3 3 849 98 82 PHE CZ C 128.496 0.3 1 850 98 82 PHE N N 128.506 0.3 1 851 99 83 GLU H H 8.691 0.02 1 852 99 83 GLU HA H 5.411 0.02 1 853 99 83 GLU HB2 H 1.765 0.02 2 854 99 83 GLU HB3 H 1.735 0.02 2 855 99 83 GLU HG2 H 2.339 0.02 2 856 99 83 GLU HG3 H 1.945 0.02 2 857 99 83 GLU C C 176.325 0.3 1 858 99 83 GLU CA C 54.204 0.3 1 859 99 83 GLU CB C 33.188 0.3 1 860 99 83 GLU CG C 36.679 0.3 1 861 99 83 GLU N N 122.887 0.3 1 862 100 84 THR H H 8.552 0.02 1 863 100 84 THR HA H 4.561 0.02 1 864 100 84 THR HB H 4.777 0.02 1 865 100 84 THR HG2 H 1.074 0.02 1 866 100 84 THR C C 177.114 0.3 1 867 100 84 THR CA C 60.717 0.3 1 868 100 84 THR CB C 70.223 0.3 1 869 100 84 THR CG2 C 22.117 0.3 1 870 100 84 THR N N 116.213 0.3 1 871 101 85 TRP H H 9.248 0.02 1 872 101 85 TRP HA H 4.550 0.02 1 873 101 85 TRP HB2 H 3.882 0.02 2 874 101 85 TRP HB3 H 3.615 0.02 2 875 101 85 TRP HD1 H 7.504 0.02 1 876 101 85 TRP HE3 H 7.672 0.02 1 877 101 85 TRP HH2 H 7.101 0.02 1 878 101 85 TRP HZ2 H 7.349 0.02 1 879 101 85 TRP HZ3 H 7.169 0.02 1 880 101 85 TRP C C 176.396 0.3 1 881 101 85 TRP CA C 60.053 0.3 1 882 101 85 TRP CB C 28.664 0.3 1 883 101 85 TRP CD1 C 127.270 0.3 1 884 101 85 TRP CE3 C 120.916 0.3 1 885 101 85 TRP CH2 C 124.465 0.3 1 886 101 85 TRP CZ2 C 114.438 0.3 1 887 101 85 TRP CZ3 C 121.988 0.3 1 888 101 85 TRP N N 122.175 0.3 1 889 102 86 ASP H H 7.520 0.02 1 890 102 86 ASP HA H 4.092 0.02 1 891 102 86 ASP HB2 H 2.664 0.02 2 892 102 86 ASP HB3 H 1.468 0.02 2 893 102 86 ASP C C 176.655 0.3 1 894 102 86 ASP CA C 52.709 0.3 1 895 102 86 ASP CB C 39.106 0.3 1 896 102 86 ASP N N 115.618 0.3 1 897 103 87 GLY H H 7.872 0.02 1 898 103 87 GLY HA2 H 4.182 0.02 2 899 103 87 GLY HA3 H 3.654 0.02 2 900 103 87 GLY C C 174.501 0.3 1 901 103 87 GLY CA C 44.995 0.3 1 902 103 87 GLY N N 108.127 0.3 1 903 104 88 THR H H 7.661 0.02 1 904 104 88 THR HA H 4.001 0.02 1 905 104 88 THR HB H 4.298 0.02 1 906 104 88 THR HG2 H 1.176 0.02 1 907 104 88 THR C C 173.424 0.3 1 908 104 88 THR CA C 64.287 0.3 1 909 104 88 THR CB C 68.417 0.3 1 910 104 88 THR CG2 C 21.260 0.3 1 911 104 88 THR N N 119.833 0.3 1 912 105 89 LYS H H 8.275 0.02 1 913 105 89 LYS HA H 5.411 0.02 1 914 105 89 LYS HB2 H 1.715 0.02 2 915 105 89 LYS HB3 H 1.486 0.02 2 916 105 89 LYS HD2 H 1.602 0.02 2 917 105 89 LYS HD3 H 1.521 0.02 2 918 105 89 LYS HE2 H 2.912 0.02 2 919 105 89 LYS HE3 H 2.872 0.02 2 920 105 89 LYS HG2 H 1.475 0.02 2 921 105 89 LYS HG3 H 1.288 0.02 2 922 105 89 LYS C C 177.043 0.3 1 923 105 89 LYS CA C 54.483 0.3 1 924 105 89 LYS CB C 34.304 0.3 1 925 105 89 LYS CD C 28.961 0.3 1 926 105 89 LYS CE C 42.482 0.3 1 927 105 89 LYS CG C 25.400 0.3 1 928 105 89 LYS N N 125.456 0.3 1 929 106 90 ILE H H 9.210 0.02 1 930 106 90 ILE HA H 4.246 0.02 1 931 106 90 ILE HB H 1.634 0.02 1 932 106 90 ILE HD1 H 0.527 0.02 1 933 106 90 ILE HG12 H 1.365 0.02 2 934 106 90 ILE HG13 H 1.363 0.02 2 935 106 90 ILE HG2 H 0.775 0.02 1 936 106 90 ILE C C 174.113 0.3 1 937 106 90 ILE CA C 60.431 0.3 1 938 106 90 ILE CB C 41.744 0.3 1 939 106 90 ILE CD1 C 15.010 0.3 1 940 106 90 ILE CG1 C 28.667 0.3 1 941 106 90 ILE CG2 C 18.573 0.3 1 942 106 90 ILE N N 124.521 0.3 1 943 107 91 LYS H H 8.628 0.02 1 944 107 91 LYS HA H 5.571 0.02 1 945 107 91 LYS HB2 H 1.775 0.02 2 946 107 91 LYS HB3 H 1.715 0.02 2 947 107 91 LYS HD2 H 1.678 0.02 2 948 107 91 LYS HD3 H 1.676 0.02 2 949 107 91 LYS HE2 H 2.872 0.02 2 950 107 91 LYS HE3 H 2.842 0.02 2 951 107 91 LYS HG2 H 1.368 0.02 2 952 107 91 LYS HG3 H 1.207 0.02 2 953 107 91 LYS C C 175.635 0.3 1 954 107 91 LYS CA C 55.087 0.3 1 955 107 91 LYS CB C 33.666 0.3 1 956 107 91 LYS CD C 29.302 0.3 1 957 107 91 LYS CE C 42.185 0.3 1 958 107 91 LYS CG C 25.400 0.3 1 959 107 91 LYS N N 130.851 0.3 1 960 108 92 ILE H H 9.417 0.02 1 961 108 92 ILE HA H 4.707 0.02 1 962 108 92 ILE HB H 1.778 0.02 1 963 108 92 ILE HD1 H 0.806 0.02 1 964 108 92 ILE HG12 H 1.363 0.02 2 965 108 92 ILE HG13 H 1.392 0.02 2 966 108 92 ILE HG2 H 1.076 0.02 1 967 108 92 ILE C C 172.548 0.3 1 968 108 92 ILE CA C 59.236 0.3 1 969 108 92 ILE CB C 42.320 0.3 1 970 108 92 ILE CD1 C 15.010 0.3 1 971 108 92 ILE CG1 C 28.964 0.3 1 972 108 92 ILE CG2 C 16.198 0.3 1 973 108 92 ILE N N 125.342 0.3 1 974 109 93 SER H H 8.460 0.02 1 975 109 93 SER HA H 4.476 0.02 1 976 109 93 SER HB2 H 4.018 0.02 2 977 109 93 SER HB3 H 3.956 0.02 2 978 109 93 SER C C 176.540 0.3 1 979 109 93 SER CA C 58.813 0.3 1 980 109 93 SER CB C 63.105 0.3 1 981 109 93 SER N N 122.652 0.3 1 982 110 94 GLY H H 9.268 0.02 1 983 110 94 GLY HA2 H 5.152 0.02 2 984 110 94 GLY HA3 H 3.721 0.02 2 985 110 94 GLY C C 176.913 0.3 1 986 110 94 GLY CA C 47.966 0.3 1 987 110 94 GLY N N 116.554 0.3 1 988 111 95 GLU H H 8.552 0.02 1 989 111 95 GLU HA H 4.037 0.02 1 990 111 95 GLU HB2 H 2.171 0.02 2 991 111 95 GLU HB3 H 2.111 0.02 2 992 111 95 GLU HG2 H 2.383 0.02 2 993 111 95 GLU HG3 H 2.268 0.02 2 994 111 95 GLU C C 178.866 0.3 1 995 111 95 GLU CA C 59.238 0.3 1 996 111 95 GLU CB C 28.668 0.3 1 997 111 95 GLU CG C 35.792 0.3 1 998 111 95 GLU N N 120.531 0.3 1 999 112 96 LYS H H 7.579 0.02 1 1000 112 96 LYS HA H 4.223 0.02 1 1001 112 96 LYS HB2 H 1.915 0.02 2 1002 112 96 LYS HB3 H 1.885 0.02 2 1003 112 96 LYS HD2 H 1.787 0.02 2 1004 112 96 LYS HD3 H 1.732 0.02 2 1005 112 96 LYS HE2 H 3.061 0.02 2 1006 112 96 LYS HE3 H 2.992 0.02 2 1007 112 96 LYS HG2 H 1.408 0.02 2 1008 112 96 LYS HG3 H 1.408 0.02 2 1009 112 96 LYS C C 176.770 0.3 1 1010 112 96 LYS CA C 57.461 0.3 1 1011 112 96 LYS CB C 32.227 0.3 1 1012 112 96 LYS CD C 28.992 0.3 1 1013 112 96 LYS CE C 42.779 0.3 1 1014 112 96 LYS CG C 24.807 0.3 1 1015 112 96 LYS N N 116.664 0.3 1 1016 113 97 LEU H H 7.756 0.02 1 1017 113 97 LEU HA H 4.337 0.02 1 1018 113 97 LEU HB2 H 1.827 0.02 2 1019 113 97 LEU HB3 H 1.534 0.02 2 1020 113 97 LEU HD1 H 0.689 0.02 2 1021 113 97 LEU HD2 H 0.898 0.02 2 1022 113 97 LEU HG H 1.534 0.02 1 1023 113 97 LEU C C 176.081 0.3 1 1024 113 97 LEU CA C 52.700 0.3 1 1025 113 97 LEU CB C 42.623 0.3 1 1026 113 97 LEU CD1 C 21.915 0.3 2 1027 113 97 LEU CD2 C 25.699 0.3 2 1028 113 97 LEU CG C 27.346 0.3 1 1029 113 97 LEU N N 114.309 0.3 1 1030 114 98 VAL H H 6.996 0.02 1 1031 114 98 VAL HA H 3.687 0.02 1 1032 114 98 VAL HB H 2.054 0.02 1 1033 114 98 VAL HG1 H 1.249 0.02 2 1034 114 98 VAL HG2 H 0.984 0.02 2 1035 114 98 VAL C C 175.434 0.3 1 1036 114 98 VAL CA C 65.480 0.3 1 1037 114 98 VAL CB C 31.933 0.3 1 1038 114 98 VAL CG1 C 23.022 0.3 2 1039 114 98 VAL CG2 C 20.948 0.3 2 1040 114 98 VAL N N 121.707 0.3 1 1041 115 99 GLY H H 8.685 0.02 1 1042 115 99 GLY HA2 H 4.279 0.02 2 1043 115 99 GLY HA3 H 3.816 0.02 2 1044 115 99 GLY C C 172.414 0.3 1 1045 115 99 GLY CA C 43.805 0.3 1 1046 115 99 GLY N N 117.490 0.3 1 1047 116 100 ARG H H 8.595 0.02 1 1048 116 100 ARG HA H 3.894 0.02 1 1049 116 100 ARG HD2 H 3.678 0.02 2 1050 116 100 ARG HD3 H 3.678 0.02 2 1051 116 100 ARG CA C 56.302 0.3 1 1052 116 100 ARG CD C 43.800 0.3 1 1053 116 100 ARG N N 123.684 0.3 1 1054 117 101 PRO HA H 4.210 0.02 1 1055 117 101 PRO HB2 H 2.509 0.02 2 1056 117 101 PRO HB3 H 1.921 0.02 2 1057 117 101 PRO HD2 H 3.804 0.02 2 1058 117 101 PRO HD3 H 3.187 0.02 2 1059 117 101 PRO HG2 H 2.274 0.02 2 1060 117 101 PRO HG3 H 2.274 0.02 2 1061 117 101 PRO C C 178.664 0.3 1 1062 117 101 PRO CA C 65.629 0.3 1 1063 117 101 PRO CB C 30.955 0.3 1 1064 117 101 PRO CD C 49.618 0.3 1 1065 117 101 PRO CG C 27.774 0.3 1 1066 118 102 GLU H H 10.677 0.02 1 1067 118 102 GLU HA H 4.175 0.02 1 1068 118 102 GLU HB2 H 1.925 0.02 2 1069 118 102 GLU HB3 H 1.817 0.02 2 1070 118 102 GLU C C 176.382 0.3 1 1071 118 102 GLU CA C 57.822 0.3 1 1072 118 102 GLU CB C 27.183 0.3 1 1073 118 102 GLU N N 118.432 0.3 1 1074 119 103 MET H H 7.369 0.02 1 1075 119 103 MET HA H 4.610 0.02 1 1076 119 103 MET HB2 H 2.228 0.02 2 1077 119 103 MET HB3 H 2.165 0.02 2 1078 119 103 MET C C 179.678 0.3 1 1079 119 103 MET CA C 54.663 0.3 1 1080 119 103 MET CB C 31.366 0.3 1 1081 119 103 MET N N 119.598 0.3 1 1082 120 104 ARG H H 7.771 0.02 1 1083 120 104 ARG HA H 3.996 0.02 1 1084 120 104 ARG HB2 H 1.908 0.02 2 1085 120 104 ARG HB3 H 1.757 0.02 2 1086 120 104 ARG HD2 H 2.975 0.02 2 1087 120 104 ARG HD3 H 2.696 0.02 2 1088 120 104 ARG HG2 H 1.575 0.02 2 1089 120 104 ARG HG3 H 1.187 0.02 2 1090 120 104 ARG C C 176.937 0.3 1 1091 120 104 ARG CA C 60.424 0.3 1 1092 120 104 ARG CB C 31.038 0.3 1 1093 120 104 ARG N N 122.410 0.3 1 1094 121 105 LEU H H 6.782 0.02 1 1095 121 105 LEU HA H 4.065 0.02 1 1096 121 105 LEU HB2 H 1.687 0.02 2 1097 121 105 LEU HB3 H 1.687 0.02 2 1098 121 105 LEU HD1 H 0.948 0.02 2 1099 121 105 LEU HD2 H 0.901 0.02 2 1100 121 105 LEU HG H 1.412 0.02 1 1101 121 105 LEU C C 176.153 0.3 1 1102 121 105 LEU CA C 56.604 0.3 1 1103 121 105 LEU CB C 42.910 0.3 1 1104 121 105 LEU CD1 C 25.984 0.3 2 1105 121 105 LEU CD2 C 23.619 0.3 2 1106 121 105 LEU N N 114.905 0.3 1 1107 122 106 LYS H H 7.382 0.02 1 1108 122 106 LYS CA C 57.461 0.3 1 1109 122 106 LYS CB C 27.182 0.3 1 1110 122 106 LYS N N 116.958 0.3 1 1111 126 110 ARG HA H 4.323 0.02 1 1112 126 110 ARG HB2 H 1.832 0.02 2 1113 126 110 ARG HB3 H 1.692 0.02 2 1114 126 110 ARG HD2 H 3.333 0.02 2 1115 126 110 ARG HD3 H 3.333 0.02 2 1116 126 110 ARG HG2 H 1.531 0.02 2 1117 126 110 ARG HG3 H 1.531 0.02 2 1118 126 110 ARG C C 174.607 0.3 1 1119 126 110 ARG CA C 55.708 0.3 1 1120 126 110 ARG CB C 31.336 0.3 1 1121 126 110 ARG CD C 43.506 0.3 1 1122 126 110 ARG CG C 26.882 0.3 1 1123 127 111 LYS H H 7.698 0.02 1 1124 127 111 LYS CA C 58.244 0.3 1 1125 127 111 LYS CB C 33.648 0.3 1 1126 127 111 LYS N N 127.683 0.3 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $NMRDraw $NMRView stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D Aromatic 1H-13C NOESY' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $15N_13C-Rpp29_unlabeled_Rpp21 $15N_13C-Rpp29_unlabeled_Rpp21_in_D2O $15N_13C-Rpp21_unlabeled_Rpp29 $15N_13C-Rpp21_unlabeled_Rpp29_in_D2O stop_ _Sample_conditions_label $sample_conditions_H2O _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Pfu Rpp21' _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 1 317 16 ARG HA H 3.839 0.02 1 2 317 16 ARG HB2 H 1.571 0.02 2 3 317 16 ARG HB3 H 1.571 0.02 2 4 317 16 ARG HD2 H 3.255 0.02 2 5 317 16 ARG HD3 H 3.206 0.02 2 6 317 16 ARG HG2 H 1.419 0.02 2 7 317 16 ARG HG3 H 1.419 0.02 2 8 317 16 ARG C C 177.274 0.3 1 9 317 16 ARG CA C 61.449 0.3 1 10 317 16 ARG CB C 30.820 0.3 1 11 317 16 ARG CD C 43.325 0.3 1 12 317 16 ARG CG C 27.072 0.3 1 13 318 17 ILE H H 7.889 0.02 1 14 318 17 ILE HA H 3.492 0.02 1 15 318 17 ILE HB H 1.937 0.02 1 16 318 17 ILE HD1 H 0.763 0.02 1 17 318 17 ILE HG12 H 1.114 0.02 2 18 318 17 ILE HG13 H 1.095 0.02 2 19 318 17 ILE HG2 H 1.108 0.02 1 20 318 17 ILE C C 176.784 0.3 1 21 318 17 ILE CA C 66.121 0.3 1 22 318 17 ILE CB C 38.619 0.3 1 23 318 17 ILE CD1 C 14.594 0.3 1 24 318 17 ILE CG1 C 29.539 0.3 1 25 318 17 ILE CG2 C 18.322 0.3 1 26 318 17 ILE N N 116.228 0.3 1 27 319 18 ASP H H 7.535 0.02 1 28 319 18 ASP HA H 4.568 0.02 1 29 319 18 ASP HB2 H 2.901 0.02 2 30 319 18 ASP HB3 H 2.822 0.02 2 31 319 18 ASP C C 179.390 0.3 1 32 319 18 ASP CA C 58.007 0.3 1 33 319 18 ASP CB C 42.658 0.3 1 34 319 18 ASP N N 118.302 0.3 1 35 320 19 ILE H H 8.730 0.02 1 36 320 19 ILE HA H 3.488 0.02 1 37 320 19 ILE HB H 1.697 0.02 1 38 320 19 ILE HD1 H 0.866 0.02 1 39 320 19 ILE HG12 H 1.370 0.02 2 40 320 19 ILE HG13 H 1.078 0.02 2 41 320 19 ILE HG2 H 0.571 0.02 1 42 320 19 ILE C C 177.222 0.3 1 43 320 19 ILE CA C 65.826 0.3 1 44 320 19 ILE CB C 39.259 0.3 1 45 320 19 ILE CD1 C 12.706 0.3 1 46 320 19 ILE CG1 C 30.771 0.3 1 47 320 19 ILE CG2 C 16.761 0.3 1 48 320 19 ILE N N 123.009 0.3 1 49 321 20 LEU H H 8.293 0.02 1 50 321 20 LEU HA H 3.599 0.02 1 51 321 20 LEU HB2 H 1.608 0.02 2 52 321 20 LEU HB3 H 1.699 0.02 2 53 321 20 LEU HD1 H 0.726 0.02 2 54 321 20 LEU HD2 H 0.639 0.02 2 55 321 20 LEU HG H 1.143 0.02 1 56 321 20 LEU C C 179.450 0.3 1 57 321 20 LEU CA C 58.636 0.3 1 58 321 20 LEU CB C 42.080 0.3 1 59 321 20 LEU CD1 C 24.569 0.3 2 60 321 20 LEU CD2 C 21.449 0.3 2 61 321 20 LEU CG C 27.691 0.3 1 62 321 20 LEU N N 121.033 0.3 1 63 322 21 PHE H H 7.747 0.02 1 64 322 21 PHE HA H 3.508 0.02 1 65 322 21 PHE HB2 H 1.247 0.02 2 66 322 21 PHE HB3 H 0.418 0.02 2 67 322 21 PHE C C 177.386 0.3 1 68 322 21 PHE CA C 62.853 0.3 1 69 322 21 PHE CB C 35.823 0.3 1 70 322 21 PHE N N 116.230 0.3 1 71 323 22 SER H H 7.802 0.02 1 72 323 22 SER HA H 4.294 0.02 1 73 323 22 SER HB2 H 3.942 0.02 2 74 323 22 SER C C 177.874 0.3 1 75 323 22 SER CA C 62.693 0.3 1 76 323 22 SER CB C 62.699 0.3 1 77 323 22 SER N N 114.691 0.3 1 78 324 23 LEU H H 8.595 0.02 1 79 324 23 LEU HA H 3.806 0.02 1 80 324 23 LEU HB2 H 1.668 0.02 2 81 324 23 LEU HB3 H 1.600 0.02 2 82 324 23 LEU HD1 H 0.478 0.02 2 83 324 23 LEU HD2 H 0.623 0.02 2 84 324 23 LEU HG H 1.124 0.02 1 85 324 23 LEU C C 178.452 0.3 1 86 324 23 LEU CA C 57.691 0.3 1 87 324 23 LEU CB C 42.245 0.3 1 88 324 23 LEU CD1 C 26.445 0.3 2 89 324 23 LEU CD2 C 24.260 0.3 2 90 324 23 LEU CG C 28.483 0.3 1 91 324 23 LEU N N 124.101 0.3 1 92 325 24 ALA H H 8.297 0.02 1 93 325 24 ALA HA H 3.868 0.02 1 94 325 24 ALA HB H 1.173 0.02 1 95 325 24 ALA C C 177.756 0.3 1 96 325 24 ALA CA C 55.516 0.3 1 97 325 24 ALA CB C 18.011 0.3 1 98 325 24 ALA N N 124.532 0.3 1 99 326 25 GLU H H 7.562 0.02 1 100 326 25 GLU HA H 3.539 0.02 1 101 326 25 GLU HB2 H 2.406 0.02 2 102 326 25 GLU HB3 H 2.294 0.02 2 103 326 25 GLU HG2 H 2.457 0.02 2 104 326 25 GLU HG3 H 2.341 0.02 2 105 326 25 GLU C C 178.910 0.3 1 106 326 25 GLU CA C 58.960 0.3 1 107 326 25 GLU CB C 30.194 0.3 1 108 326 25 GLU CG C 36.760 0.3 1 109 326 25 GLU N N 116.223 0.3 1 110 327 26 ARG H H 7.470 0.02 1 111 327 26 ARG HA H 4.139 0.02 1 112 327 26 ARG HB2 H 1.790 0.02 2 113 327 26 ARG HB3 H 1.790 0.02 2 114 327 26 ARG HD2 H 3.220 0.02 2 115 327 26 ARG HD3 H 3.046 0.02 2 116 327 26 ARG HG2 H 1.660 0.02 2 117 327 26 ARG HG3 H 1.660 0.02 2 118 327 26 ARG C C 178.038 0.3 1 119 327 26 ARG CA C 58.016 0.3 1 120 327 26 ARG CB C 30.826 0.3 1 121 327 26 ARG CD C 43.324 0.3 1 122 327 26 ARG CG C 28.043 0.3 1 123 327 26 ARG N N 116.235 0.3 1 124 328 27 VAL H H 8.445 0.02 1 125 328 27 VAL HA H 4.256 0.02 1 126 328 27 VAL HB H 2.199 0.02 1 127 328 27 VAL HG1 H 1.098 0.02 2 128 328 27 VAL HG2 H 1.149 0.02 2 129 328 27 VAL C C 176.972 0.3 1 130 328 27 VAL CA C 62.699 0.3 1 131 328 27 VAL CB C 33.012 0.3 1 132 328 27 VAL CG1 C 21.763 0.3 2 133 328 27 VAL CG2 C 22.701 0.3 2 134 328 27 VAL N N 111.844 0.3 1 135 329 28 PHE H H 8.096 0.02 1 136 329 28 PHE HA H 3.870 0.02 1 137 329 28 PHE HB2 H 3.333 0.02 2 138 329 28 PHE HB3 H 3.044 0.02 2 139 329 28 PHE HD1 H 7.004 0.02 3 140 329 28 PHE HD2 H 7.004 0.02 3 141 329 28 PHE HE1 H 7.212 0.02 3 142 329 28 PHE HE2 H 7.212 0.02 3 143 329 28 PHE HZ H 7.255 0.02 1 144 329 28 PHE CA C 63.945 0.3 1 145 329 28 PHE CB C 37.072 0.3 1 146 329 28 PHE CD1 C 131.056 0.3 3 147 329 28 PHE CD2 C 131.056 0.3 3 148 329 28 PHE CE1 C 131.915 0.3 3 149 329 28 PHE CE2 C 131.915 0.3 3 150 329 28 PHE CZ C 129.767 0.3 1 151 329 28 PHE N N 125.190 0.3 1 152 330 29 PRO HA H 3.971 0.02 1 153 330 29 PRO HB2 H 2.081 0.02 2 154 330 29 PRO HB3 H 2.080 0.02 2 155 330 29 PRO HD2 H 3.431 0.02 2 156 330 29 PRO HD3 H 3.431 0.02 2 157 330 29 PRO HG2 H 1.797 0.02 2 158 330 29 PRO HG3 H 1.797 0.02 2 159 330 29 PRO C C 175.957 0.3 1 160 330 29 PRO CA C 64.898 0.3 1 161 330 29 PRO CB C 30.506 0.3 1 162 330 29 PRO CD C 50.187 0.3 1 163 330 29 PRO CG C 28.307 0.3 1 164 331 30 TYR H H 7.510 0.02 1 165 331 30 TYR HA H 4.488 0.02 1 166 331 30 TYR HB2 H 3.081 0.02 2 167 331 30 TYR HB3 H 2.488 0.02 2 168 331 30 TYR HD1 H 7.046 0.02 3 169 331 30 TYR HD2 H 7.046 0.02 3 170 331 30 TYR HE1 H 6.949 0.02 3 171 331 30 TYR HE2 H 6.949 0.02 3 172 331 30 TYR C C 175.939 0.3 1 173 331 30 TYR CA C 58.013 0.3 1 174 331 30 TYR CB C 40.050 0.3 1 175 331 30 TYR CD1 C 132.991 0.3 3 176 331 30 TYR CD2 C 132.991 0.3 3 177 331 30 TYR CE1 C 118.330 0.3 3 178 331 30 TYR CE2 C 118.330 0.3 3 179 331 30 TYR N N 114.048 0.3 1 180 332 31 SER H H 8.162 0.02 1 181 332 31 SER HA H 4.788 0.02 1 182 332 31 SER HB2 H 3.728 0.02 2 183 332 31 SER HB3 H 3.572 0.02 2 184 332 31 SER CA C 54.577 0.3 1 185 332 31 SER CB C 62.386 0.3 1 186 332 31 SER N N 109.654 0.3 1 187 333 32 PRO HA H 4.210 0.02 1 188 333 32 PRO HB2 H 2.275 0.02 2 189 333 32 PRO HB3 H 2.275 0.02 2 190 333 32 PRO HG2 H 1.952 0.02 2 191 333 32 PRO HG3 H 1.952 0.02 2 192 333 32 PRO C C 179.113 0.3 1 193 333 32 PRO CA C 65.198 0.3 1 194 333 32 PRO CB C 32.069 0.3 1 195 333 32 PRO CD C 49.778 0.3 1 196 333 32 PRO CG C 27.311 0.3 1 197 334 33 GLU H H 8.333 0.02 1 198 334 33 GLU HA H 4.047 0.02 1 199 334 33 GLU HB2 H 1.977 0.02 2 200 334 33 GLU HB3 H 1.862 0.02 2 201 334 33 GLU HG2 H 2.282 0.02 2 202 334 33 GLU HG3 H 2.160 0.02 2 203 334 33 GLU C C 179.160 0.3 1 204 334 33 GLU CA C 59.570 0.3 1 205 334 33 GLU CB C 29.572 0.3 1 206 334 33 GLU CG C 36.138 0.3 1 207 334 33 GLU N N 117.537 0.3 1 208 335 34 LEU H H 7.880 0.02 1 209 335 34 LEU HA H 3.938 0.02 1 210 335 34 LEU HB2 H 1.510 0.02 2 211 335 34 LEU HB3 H 1.510 0.02 2 212 335 34 LEU HD1 H 0.849 0.02 2 213 335 34 LEU HD2 H 0.971 0.02 2 214 335 34 LEU HG H 1.383 0.02 1 215 335 34 LEU C C 176.873 0.3 1 216 335 34 LEU CA C 56.699 0.3 1 217 335 34 LEU CB C 41.134 0.3 1 218 335 34 LEU CD1 C 23.632 0.3 2 219 335 34 LEU CD2 C 24.566 0.3 2 220 335 34 LEU CG C 28.219 0.3 1 221 335 34 LEU N N 124.095 0.3 1 222 336 35 ALA H H 7.606 0.02 1 223 336 35 ALA HA H 3.707 0.02 1 224 336 35 ALA HB H 1.673 0.02 1 225 336 35 ALA C C 178.364 0.3 1 226 336 35 ALA CA C 55.512 0.3 1 227 336 35 ALA CB C 18.630 0.3 1 228 336 35 ALA N N 119.946 0.3 1 229 337 36 LYS H H 7.815 0.02 1 230 337 36 LYS HA H 4.224 0.02 1 231 337 36 LYS HB2 H 2.138 0.02 2 232 337 36 LYS HB3 H 1.949 0.02 2 233 337 36 LYS HD2 H 1.805 0.02 2 234 337 36 LYS HD3 H 1.805 0.02 2 235 337 36 LYS HE2 H 3.112 0.02 2 236 337 36 LYS HE3 H 3.031 0.02 2 237 337 36 LYS HG2 H 1.410 0.02 2 238 337 36 LYS HG3 H 1.410 0.02 2 239 337 36 LYS C C 177.666 0.3 1 240 337 36 LYS CA C 59.236 0.3 1 241 337 36 LYS CB C 32.117 0.3 1 242 337 36 LYS CD C 29.558 0.3 1 243 337 36 LYS CE C 42.035 0.3 1 244 337 36 LYS CG C 24.912 0.3 1 245 337 36 LYS N N 116.875 0.3 1 246 338 37 ARG H H 7.453 0.02 1 247 338 37 ARG HA H 4.144 0.02 1 248 338 37 ARG HB2 H 2.219 0.02 2 249 338 37 ARG HB3 H 1.909 0.02 2 250 338 37 ARG HD2 H 3.584 0.02 2 251 338 37 ARG HD3 H 3.012 0.02 2 252 338 37 ARG HG2 H 1.435 0.02 2 253 338 37 ARG HG3 H 1.435 0.02 2 254 338 37 ARG C C 177.749 0.3 1 255 338 37 ARG CA C 58.013 0.3 1 256 338 37 ARG CB C 28.947 0.3 1 257 338 37 ARG CD C 42.698 0.3 1 258 338 37 ARG CG C 25.253 0.3 1 259 338 37 ARG N N 121.267 0.3 1 260 339 38 TYR H H 7.783 0.02 1 261 339 38 TYR HA H 4.525 0.02 1 262 339 38 TYR HB2 H 3.213 0.02 2 263 339 38 TYR HB3 H 2.937 0.02 2 264 339 38 TYR HD1 H 6.741 0.02 3 265 339 38 TYR HD2 H 6.741 0.02 3 266 339 38 TYR HE1 H 6.547 0.02 3 267 339 38 TYR HE2 H 6.547 0.02 3 268 339 38 TYR C C 178.082 0.3 1 269 339 38 TYR CA C 57.886 0.3 1 270 339 38 TYR CB C 35.218 0.3 1 271 339 38 TYR N N 119.951 0.3 1 272 340 39 VAL H H 7.973 0.02 1 273 340 39 VAL HA H 4.182 0.02 1 274 340 39 VAL HB H 2.531 0.02 1 275 340 39 VAL HG1 H 0.637 0.02 2 276 340 39 VAL HG2 H 0.969 0.02 2 277 340 39 VAL C C 177.591 0.3 1 278 340 39 VAL CA C 67.103 0.3 1 279 340 39 VAL CB C 32.070 0.3 1 280 340 39 VAL CG1 C 21.759 0.3 2 281 340 39 VAL CG2 C 22.693 0.3 2 282 340 39 VAL N N 120.815 0.3 1 283 341 40 GLU H H 8.782 0.02 1 284 341 40 GLU HA H 3.684 0.02 1 285 341 40 GLU HB2 H 2.302 0.02 2 286 341 40 GLU HB3 H 2.098 0.02 2 287 341 40 GLU HG2 H 2.282 0.02 2 288 341 40 GLU HG3 H 2.207 0.02 2 289 341 40 GLU C C 180.170 0.3 1 290 341 40 GLU CA C 59.880 0.3 1 291 341 40 GLU CB C 29.126 0.3 1 292 341 40 GLU CG C 36.447 0.3 1 293 341 40 GLU N N 118.414 0.3 1 294 342 41 LEU H H 8.485 0.02 1 295 342 41 LEU HA H 4.066 0.02 1 296 342 41 LEU HB2 H 1.989 0.02 2 297 342 41 LEU HB3 H 1.776 0.02 2 298 342 41 LEU HD1 H 0.971 0.02 2 299 342 41 LEU HD2 H 0.871 0.02 2 300 342 41 LEU HG H 1.585 0.02 1 301 342 41 LEU C C 178.077 0.3 1 302 342 41 LEU CA C 57.747 0.3 1 303 342 41 LEU CB C 42.236 0.3 1 304 342 41 LEU CD1 C 23.953 0.3 2 305 342 41 LEU CD2 C 25.204 0.3 2 306 342 41 LEU CG C 27.163 0.3 1 307 342 41 LEU N N 119.941 0.3 1 308 343 42 ALA H H 8.227 0.02 1 309 343 42 ALA HA H 3.661 0.02 1 310 343 42 ALA HB H 1.180 0.02 1 311 343 42 ALA C C 179.783 0.3 1 312 343 42 ALA CA C 55.204 0.3 1 313 343 42 ALA CB C 18.011 0.3 1 314 343 42 ALA N N 124.760 0.3 1 315 344 43 LEU H H 8.228 0.02 1 316 344 43 LEU HA H 4.098 0.02 1 317 344 43 LEU HB2 H 1.748 0.02 2 318 344 43 LEU HB3 H 1.298 0.02 2 319 344 43 LEU HD1 H 0.258 0.02 2 320 344 43 LEU HD2 H 0.480 0.02 2 321 344 43 LEU HG H 1.282 0.02 1 322 344 43 LEU C C 180.623 0.3 1 323 344 43 LEU CA C 57.073 0.3 1 324 344 43 LEU CB C 40.512 0.3 1 325 344 43 LEU CD1 C 24.567 0.3 2 326 344 43 LEU CD2 C 21.135 0.3 2 327 344 43 LEU CG C 26.635 0.3 1 328 344 43 LEU N N 117.094 0.3 1 329 345 44 LEU H H 8.127 0.02 1 330 345 44 LEU HA H 4.101 0.02 1 331 345 44 LEU HB2 H 2.152 0.02 2 332 345 44 LEU HB3 H 1.223 0.02 2 333 345 44 LEU HD1 H 0.870 0.02 2 334 345 44 LEU HD2 H 0.880 0.02 2 335 345 44 LEU HG H 1.877 0.02 1 336 345 44 LEU C C 180.226 0.3 1 337 345 44 LEU CA C 58.012 0.3 1 338 345 44 LEU CB C 42.379 0.3 1 339 345 44 LEU CD1 C 25.192 0.3 2 340 345 44 LEU CD2 C 22.695 0.3 2 341 345 44 LEU CG C 30.512 0.3 1 342 345 44 LEU N N 122.460 0.3 1 343 346 45 VAL H H 8.551 0.02 1 344 346 45 VAL HA H 3.507 0.02 1 345 346 45 VAL HB H 2.185 0.02 1 346 346 45 VAL HG1 H 0.954 0.02 2 347 346 45 VAL HG2 H 0.957 0.02 2 348 346 45 VAL C C 177.546 0.3 1 349 346 45 VAL CA C 67.076 0.3 1 350 346 45 VAL CB C 31.432 0.3 1 351 346 45 VAL CG1 C 22.408 0.3 2 352 346 45 VAL CG2 C 21.132 0.3 2 353 346 45 VAL N N 120.165 0.3 1 354 347 46 GLN H H 8.463 0.02 1 355 347 46 GLN HA H 3.707 0.02 1 356 347 46 GLN HB2 H 2.635 0.02 2 357 347 46 GLN HB3 H 2.011 0.02 2 358 347 46 GLN HG2 H 2.424 0.02 2 359 347 46 GLN HG3 H 2.373 0.02 2 360 347 46 GLN C C 178.135 0.3 1 361 347 46 GLN CA C 59.850 0.3 1 362 347 46 GLN CB C 26.448 0.3 1 363 347 46 GLN CG C 32.380 0.3 1 364 347 46 GLN N N 120.393 0.3 1 365 348 47 GLN H H 8.016 0.02 1 366 348 47 GLN HA H 4.033 0.02 1 367 348 47 GLN HB2 H 2.205 0.02 2 368 348 47 GLN HB3 H 2.137 0.02 2 369 348 47 GLN HG2 H 2.671 0.02 2 370 348 47 GLN HG3 H 2.459 0.02 2 371 348 47 GLN C C 178.805 0.3 1 372 348 47 GLN CA C 58.223 0.3 1 373 348 47 GLN CB C 29.331 0.3 1 374 348 47 GLN CG C 34.252 0.3 1 375 348 47 GLN N N 117.103 0.3 1 376 349 48 LYS H H 7.964 0.02 1 377 349 48 LYS HA H 4.177 0.02 1 378 349 48 LYS HB2 H 2.208 0.02 2 379 349 48 LYS HB3 H 1.967 0.02 2 380 349 48 LYS HD2 H 1.982 0.02 2 381 349 48 LYS HD3 H 1.677 0.02 2 382 349 48 LYS HE2 H 3.012 0.02 2 383 349 48 LYS HE3 H 2.901 0.02 2 384 349 48 LYS HG2 H 1.690 0.02 2 385 349 48 LYS HG3 H 1.466 0.02 2 386 349 48 LYS C C 177.814 0.3 1 387 349 48 LYS CA C 57.380 0.3 1 388 349 48 LYS CB C 31.763 0.3 1 389 349 48 LYS CD C 27.867 0.3 1 390 349 48 LYS CE C 42.383 0.3 1 391 349 48 LYS CG C 24.579 0.3 1 392 349 48 LYS N N 117.980 0.3 1 393 350 49 ALA H H 7.940 0.02 1 394 350 49 ALA HA H 4.420 0.02 1 395 350 49 ALA HB H 1.412 0.02 1 396 350 49 ALA C C 176.083 0.3 1 397 350 49 ALA CA C 52.068 0.3 1 398 350 49 ALA CB C 21.448 0.3 1 399 350 49 ALA N N 119.289 0.3 1 400 351 50 LYS H H 8.036 0.02 1 401 351 50 LYS HA H 4.028 0.02 1 402 351 50 LYS HB2 H 2.040 0.02 2 403 351 50 LYS HB3 H 1.904 0.02 2 404 351 50 LYS HD2 H 1.700 0.02 2 405 351 50 LYS HD3 H 1.700 0.02 2 406 351 50 LYS HE2 H 3.048 0.02 2 407 351 50 LYS HE3 H 3.048 0.02 2 408 351 50 LYS HG2 H 1.394 0.02 2 409 351 50 LYS HG3 H 1.394 0.02 2 410 351 50 LYS C C 175.774 0.3 1 411 351 50 LYS CA C 56.899 0.3 1 412 351 50 LYS CB C 29.040 0.3 1 413 351 50 LYS CD C 27.070 0.3 1 414 351 50 LYS CE C 42.211 0.3 1 415 351 50 LYS CG C 24.884 0.3 1 416 351 50 LYS N N 116.889 0.3 1 417 352 51 VAL H H 7.066 0.02 1 418 352 51 VAL HA H 4.689 0.02 1 419 352 51 VAL HB H 2.193 0.02 1 420 352 51 VAL HG1 H 0.805 0.02 2 421 352 51 VAL HG2 H 0.819 0.02 2 422 352 51 VAL C C 175.008 0.3 1 423 352 51 VAL CA C 59.112 0.3 1 424 352 51 VAL CB C 33.946 0.3 1 425 352 51 VAL CG1 C 21.128 0.3 2 426 352 51 VAL CG2 C 20.197 0.3 2 427 352 51 VAL N N 113.161 0.3 1 428 353 52 LYS H H 8.106 0.02 1 429 353 52 LYS HA H 4.446 0.02 1 430 353 52 LYS HB2 H 1.841 0.02 2 431 353 52 LYS HB3 H 1.772 0.02 2 432 353 52 LYS HD2 H 1.708 0.02 2 433 353 52 LYS HD3 H 1.622 0.02 2 434 353 52 LYS HE2 H 3.051 0.02 2 435 353 52 LYS HE3 H 3.002 0.02 2 436 353 52 LYS HG2 H 1.457 0.02 2 437 353 52 LYS HG3 H 1.409 0.02 2 438 353 52 LYS C C 176.730 0.3 1 439 353 52 LYS CA C 55.495 0.3 1 440 353 52 LYS CB C 33.011 0.3 1 441 353 52 LYS CD C 28.948 0.3 1 442 353 52 LYS CE C 42.475 0.3 1 443 353 52 LYS CG C 25.139 0.3 1 444 353 52 LYS N N 121.806 0.3 1 445 354 53 ILE H H 8.279 0.02 1 446 354 53 ILE CA C 58.306 0.3 1 447 354 53 ILE CB C 38.128 0.3 1 448 354 53 ILE N N 123.652 0.3 1 449 357 56 LYS HA H 3.740 0.02 1 450 357 56 LYS HB2 H 1.425 0.02 2 451 357 56 LYS HB3 H 0.879 0.02 2 452 357 56 LYS HD2 H 1.195 0.02 2 453 357 56 LYS HD3 H 1.117 0.02 2 454 357 56 LYS HE2 H 2.475 0.02 2 455 357 56 LYS HE3 H 2.244 0.02 2 456 357 56 LYS HG2 H 0.167 0.02 2 457 357 56 LYS HG3 H 0.107 0.02 2 458 357 56 LYS C C 176.304 0.3 1 459 357 56 LYS CA C 58.628 0.3 1 460 357 56 LYS CB C 32.062 0.3 1 461 357 56 LYS CD C 28.948 0.3 1 462 357 56 LYS CE C 41.447 0.3 1 463 357 56 LYS CG C 23.323 0.3 1 464 358 57 TRP H H 7.117 0.02 1 465 358 57 TRP HA H 4.908 0.02 1 466 358 57 TRP HB2 H 2.065 0.02 2 467 358 57 TRP HB3 H 1.991 0.02 2 468 358 57 TRP HD1 H 6.983 0.02 1 469 358 57 TRP HE1 H 10.901 0.02 1 470 358 57 TRP HE3 H 7.048 0.02 1 471 358 57 TRP HH2 H 7.038 0.02 1 472 358 57 TRP HZ2 H 7.339 0.02 1 473 358 57 TRP HZ3 H 7.394 0.02 1 474 358 57 TRP C C 176.932 0.3 1 475 358 57 TRP CA C 55.057 0.3 1 476 358 57 TRP CB C 31.135 0.3 1 477 358 57 TRP CD1 C 126.200 0.3 1 478 358 57 TRP CE3 C 121.892 0.3 1 479 358 57 TRP CH2 C 124.372 0.3 1 480 358 57 TRP CZ2 C 114.557 0.3 1 481 358 57 TRP CZ3 C 120.914 0.3 1 482 358 57 TRP N N 116.588 0.3 1 483 358 57 TRP NE1 N 129.974 0.3 1 484 359 58 LYS H H 7.323 0.02 1 485 359 58 LYS HA H 3.938 0.02 1 486 359 58 LYS HB2 H 1.749 0.02 2 487 359 58 LYS HD2 H 1.510 0.02 2 488 359 58 LYS HG2 H 0.989 0.02 2 489 359 58 LYS CA C 60.197 0.3 1 490 359 58 LYS CB C 33.254 0.3 1 491 359 58 LYS N N 119.065 0.3 1 492 360 59 ARG HA H 4.445 0.02 1 493 360 59 ARG HB2 H 1.613 0.02 2 494 360 59 ARG HB3 H 1.408 0.02 2 495 360 59 ARG HD2 H 3.206 0.02 2 496 360 59 ARG HD3 H 3.158 0.02 2 497 360 59 ARG HG2 H 1.554 0.02 2 498 360 59 ARG HG3 H 1.467 0.02 2 499 360 59 ARG C C 177.318 0.3 1 500 360 59 ARG CA C 55.202 0.3 1 501 360 59 ARG CB C 29.802 0.3 1 502 360 59 ARG CD C 43.328 0.3 1 503 360 59 ARG CG C 27.163 0.3 1 504 361 60 ARG H H 7.610 0.02 1 505 361 60 ARG HA H 4.242 0.02 1 506 361 60 ARG HB2 H 2.536 0.02 2 507 361 60 ARG HB3 H 2.036 0.02 2 508 361 60 ARG HD2 H 3.391 0.02 2 509 361 60 ARG HD3 H 2.957 0.02 2 510 361 60 ARG HG2 H 2.111 0.02 2 511 361 60 ARG HG3 H 1.558 0.02 2 512 361 60 ARG C C 172.412 0.3 1 513 361 60 ARG CA C 53.944 0.3 1 514 361 60 ARG CB C 28.011 0.3 1 515 361 60 ARG CD C 40.812 0.3 1 516 361 60 ARG CG C 25.656 0.3 1 517 361 60 ARG N N 116.439 0.3 1 518 362 61 TYR H H 6.933 0.02 1 519 362 61 TYR HA H 5.798 0.02 1 520 362 61 TYR HB2 H 3.056 0.02 2 521 362 61 TYR HB3 H 2.920 0.02 2 522 362 61 TYR HD1 H 6.996 0.02 3 523 362 61 TYR HD2 H 6.996 0.02 3 524 362 61 TYR HE1 H 6.738 0.02 3 525 362 61 TYR HE2 H 6.738 0.02 3 526 362 61 TYR C C 173.242 0.3 1 527 362 61 TYR CA C 54.572 0.3 1 528 362 61 TYR CB C 42.622 0.3 1 529 362 61 TYR CD1 C 133.105 0.3 3 530 362 61 TYR CD2 C 133.105 0.3 3 531 362 61 TYR CE1 C 118.223 0.3 3 532 362 61 TYR CE2 C 118.223 0.3 3 533 362 61 TYR N N 112.719 0.3 1 534 363 62 CYS H H 9.144 0.02 1 535 363 62 CYS HA H 4.262 0.02 1 536 363 62 CYS HB2 H 3.406 0.02 2 537 363 62 CYS HB3 H 2.974 0.02 2 538 363 62 CYS C C 178.045 0.3 1 539 363 62 CYS CA C 59.550 0.3 1 540 363 62 CYS CB C 31.760 0.3 1 541 363 62 CYS N N 124.551 0.3 1 542 364 63 LYS H H 7.784 0.02 1 543 364 63 LYS HA H 4.211 0.02 1 544 364 63 LYS HB2 H 2.196 0.02 2 545 364 63 LYS HB3 H 1.977 0.02 2 546 364 63 LYS HD2 H 1.787 0.02 2 547 364 63 LYS HD3 H 1.739 0.02 2 548 364 63 LYS HE2 H 3.255 0.02 2 549 364 63 LYS HE3 H 3.099 0.02 2 550 364 63 LYS HG2 H 1.749 0.02 2 551 364 63 LYS HG3 H 1.588 0.02 2 552 364 63 LYS C C 175.441 0.3 1 553 364 63 LYS CA C 58.822 0.3 1 554 364 63 LYS CB C 33.012 0.3 1 555 364 63 LYS CD C 29.011 0.3 1 556 364 63 LYS CE C 42.675 0.3 1 557 364 63 LYS CG C 26.156 0.3 1 558 364 63 LYS N N 129.796 0.3 1 559 365 64 LYS H H 9.274 0.02 1 560 365 64 LYS HA H 4.208 0.02 1 561 365 64 LYS HB2 H 1.972 0.02 2 562 365 64 LYS HB3 H 1.797 0.02 2 563 365 64 LYS HD2 H 1.739 0.02 2 564 365 64 LYS HD3 H 1.700 0.02 2 565 365 64 LYS HE2 H 2.879 0.02 2 566 365 64 LYS HE3 H 2.879 0.02 2 567 365 64 LYS HG2 H 0.954 0.02 2 568 365 64 LYS HG3 H 0.557 0.02 2 569 365 64 LYS C C 176.351 0.3 1 570 365 64 LYS CA C 58.009 0.3 1 571 365 64 LYS CB C 32.392 0.3 1 572 365 64 LYS CD C 28.747 0.3 1 573 365 64 LYS CE C 42.651 0.3 1 574 365 64 LYS CG C 24.886 0.3 1 575 365 64 LYS N N 123.221 0.3 1 576 366 65 CYS H H 9.151 0.02 1 577 366 65 CYS HA H 4.557 0.02 1 578 366 65 CYS HB2 H 3.153 0.02 2 579 366 65 CYS HB3 H 2.717 0.02 2 580 366 65 CYS C C 176.234 0.3 1 581 366 65 CYS CA C 59.266 0.3 1 582 366 65 CYS CB C 31.756 0.3 1 583 366 65 CYS N N 121.694 0.3 1 584 367 66 HIS H H 7.690 0.02 1 585 367 66 HIS HA H 4.805 0.02 1 586 367 66 HIS HB2 H 3.789 0.02 2 587 367 66 HIS HB3 H 3.376 0.02 2 588 367 66 HIS HE1 H 7.749 0.02 1 589 367 66 HIS C C 171.108 0.3 1 590 367 66 HIS CA C 56.143 0.3 1 591 367 66 HIS CB C 26.452 0.3 1 592 367 66 HIS CE1 C 138.790 0.3 1 593 367 66 HIS N N 114.687 0.3 1 594 368 67 ALA H H 8.613 0.02 1 595 368 67 ALA HA H 4.209 0.02 1 596 368 67 ALA HB H 1.381 0.02 1 597 368 67 ALA C C 177.961 0.3 1 598 368 67 ALA CA C 53.328 0.3 1 599 368 67 ALA CB C 19.266 0.3 1 600 368 67 ALA N N 119.944 0.3 1 601 369 68 PHE H H 8.298 0.02 1 602 369 68 PHE HA H 4.676 0.02 1 603 369 68 PHE HB2 H 3.047 0.02 2 604 369 68 PHE HB3 H 2.869 0.02 2 605 369 68 PHE HD1 H 6.855 0.02 3 606 369 68 PHE HD2 H 6.855 0.02 3 607 369 68 PHE HE1 H 7.141 0.02 3 608 369 68 PHE HE2 H 7.141 0.02 3 609 369 68 PHE HZ H 6.639 0.02 1 610 369 68 PHE C C 174.176 0.3 1 611 369 68 PHE CA C 58.361 0.3 1 612 369 68 PHE CB C 39.887 0.3 1 613 369 68 PHE CD1 C 133.216 0.3 3 614 369 68 PHE CD2 C 133.216 0.3 3 615 369 68 PHE CE1 C 132.025 0.3 3 616 369 68 PHE CE2 C 132.025 0.3 3 617 369 68 PHE CZ C 130.287 0.3 1 618 369 68 PHE N N 122.575 0.3 1 619 370 69 LEU H H 7.441 0.02 1 620 370 69 LEU HA H 4.534 0.02 1 621 370 69 LEU HB2 H 1.150 0.02 2 622 370 69 LEU HB3 H 0.660 0.02 2 623 370 69 LEU HD1 H 0.870 0.02 2 624 370 69 LEU HD2 H 0.583 0.02 2 625 370 69 LEU HG H 0.477 0.02 1 626 370 69 LEU C C 176.103 0.3 1 627 370 69 LEU CA C 53.302 0.3 1 628 370 69 LEU CB C 43.323 0.3 1 629 370 69 LEU CD1 C 22.695 0.3 2 630 370 69 LEU CD2 C 24.886 0.3 2 631 370 69 LEU CG C 26.446 0.3 1 632 370 69 LEU N N 124.968 0.3 1 633 371 70 VAL H H 9.604 0.02 1 634 371 70 VAL CA C 59.390 0.3 1 635 371 70 VAL CB C 33.917 0.3 1 636 371 70 VAL N N 125.857 0.3 1 637 372 71 PRO HA H 4.163 0.02 1 638 372 71 PRO HB2 H 2.200 0.02 2 639 372 71 PRO HB3 H 2.001 0.02 2 640 372 71 PRO HD2 H 3.698 0.02 2 641 372 71 PRO HD3 H 3.582 0.02 2 642 372 71 PRO HG2 H 2.036 0.02 2 643 372 71 PRO HG3 H 1.912 0.02 2 644 372 71 PRO C C 176.494 0.3 1 645 372 71 PRO CA C 63.635 0.3 1 646 372 71 PRO CB C 31.856 0.3 1 647 372 71 PRO CD C 51.452 0.3 1 648 372 71 PRO CG C 27.385 0.3 1 649 373 72 GLY H H 8.521 0.02 1 650 373 72 GLY HA2 H 4.534 0.02 2 651 373 72 GLY HA3 H 3.838 0.02 2 652 373 72 GLY C C 173.884 0.3 1 653 373 72 GLY CA C 45.203 0.3 1 654 373 72 GLY N N 112.959 0.3 1 655 374 73 ILE H H 8.325 0.02 1 656 374 73 ILE HA H 4.491 0.02 1 657 374 73 ILE HB H 1.970 0.02 1 658 374 73 ILE HD1 H 0.983 0.02 1 659 374 73 ILE HG12 H 1.575 0.02 2 660 374 73 ILE HG13 H 1.737 0.02 2 661 374 73 ILE HG2 H 1.191 0.02 1 662 374 73 ILE C C 175.726 0.3 1 663 374 73 ILE CA C 62.361 0.3 1 664 374 73 ILE CB C 38.013 0.3 1 665 374 73 ILE CD1 C 11.448 0.3 1 666 374 73 ILE CG1 C 27.427 0.3 1 667 374 73 ILE CG2 C 16.773 0.3 1 668 374 73 ILE N N 120.816 0.3 1 669 375 74 ASN H H 8.415 0.02 1 670 375 74 ASN HA H 4.935 0.02 1 671 375 74 ASN HB2 H 3.445 0.02 2 672 375 74 ASN HB3 H 2.857 0.02 2 673 375 74 ASN C C 172.987 0.3 1 674 375 74 ASN CA C 52.077 0.3 1 675 375 74 ASN CB C 38.015 0.3 1 676 375 74 ASN N N 116.654 0.3 1 677 376 75 ALA H H 7.231 0.02 1 678 376 75 ALA HA H 5.489 0.02 1 679 376 75 ALA HB H 1.043 0.02 1 680 376 75 ALA C C 176.356 0.3 1 681 376 75 ALA CA C 49.891 0.3 1 682 376 75 ALA CB C 22.719 0.3 1 683 376 75 ALA N N 117.972 0.3 1 684 377 76 ARG H H 8.805 0.02 1 685 377 76 ARG HA H 4.364 0.02 1 686 377 76 ARG HB2 H 1.778 0.02 2 687 377 76 ARG HB3 H 1.622 0.02 2 688 377 76 ARG HD2 H 3.206 0.02 2 689 377 76 ARG HD3 H 3.068 0.02 2 690 377 76 ARG HG2 H 1.457 0.02 2 691 377 76 ARG CA C 55.194 0.3 1 692 377 76 ARG CB C 33.385 0.3 1 693 377 76 ARG CD C 43.293 0.3 1 694 377 76 ARG CG C 27.603 0.3 1 695 377 76 ARG N N 123.438 0.3 1 696 378 77 VAL H H 8.877 0.02 1 697 378 77 VAL HA H 5.124 0.02 1 698 378 77 VAL HB H 1.965 0.02 1 699 378 77 VAL HG1 H 0.902 0.02 2 700 378 77 VAL HG2 H 1.027 0.02 2 701 378 77 VAL CA C 61.008 0.3 1 702 378 77 VAL CB C 33.944 0.3 1 703 378 77 VAL CG1 C 21.132 0.3 2 704 378 77 VAL CG2 C 21.132 0.3 2 705 378 77 VAL N N 128.038 0.3 1 706 379 78 ARG H H 8.969 0.02 1 707 379 78 ARG HA H 4.724 0.02 1 708 379 78 ARG HB2 H 1.775 0.02 2 709 379 78 ARG HB3 H 1.680 0.02 2 710 379 78 ARG HD2 H 3.223 0.02 2 711 379 78 ARG HD3 H 3.223 0.02 2 712 379 78 ARG HG2 H 1.570 0.02 2 713 379 78 ARG HG3 H 1.447 0.02 2 714 379 78 ARG CA C 54.250 0.3 1 715 379 78 ARG CB C 34.027 0.3 1 716 379 78 ARG CD C 43.324 0.3 1 717 379 78 ARG CG C 27.070 0.3 1 718 379 78 ARG N N 126.740 0.3 1 719 380 79 LEU H H 8.416 0.02 1 720 380 79 LEU HA H 4.639 0.02 1 721 380 79 LEU HB2 H 1.582 0.02 2 722 380 79 LEU HB3 H 1.344 0.02 2 723 380 79 LEU HD1 H 0.495 0.02 2 724 380 79 LEU HD2 H 0.547 0.02 2 725 380 79 LEU HG H 1.199 0.02 1 726 380 79 LEU CA C 54.256 0.3 1 727 380 79 LEU CB C 42.703 0.3 1 728 380 79 LEU CD1 C 23.640 0.3 2 729 380 79 LEU CD2 C 24.883 0.3 2 730 380 79 LEU CG C 27.383 0.3 1 731 380 79 LEU N N 125.307 0.3 1 732 381 80 ARG H H 8.757 0.02 1 733 381 80 ARG CB C 31.123 0.3 1 734 381 80 ARG N N 126.523 0.3 1 735 386 85 PRO HA H 4.799 0.02 1 736 386 85 PRO HB2 H 2.211 0.02 2 737 386 85 PRO HB3 H 1.992 0.02 2 738 386 85 PRO HD2 H 3.787 0.02 2 739 386 85 PRO HD3 H 3.669 0.02 2 740 386 85 PRO HG2 H 1.910 0.02 2 741 386 85 PRO HG3 H 1.593 0.02 2 742 386 85 PRO C C 176.476 0.3 1 743 386 85 PRO CA C 63.308 0.3 1 744 386 85 PRO CB C 32.075 0.3 1 745 386 85 PRO CD C 50.822 0.3 1 746 386 85 PRO CG C 27.385 0.3 1 747 387 86 HIS H H 8.509 0.02 1 748 387 86 HIS HA H 5.120 0.02 1 749 387 86 HIS HB2 H 3.148 0.02 2 750 387 86 HIS HB3 H 2.977 0.02 2 751 387 86 HIS HE1 H 7.789 0.02 1 752 387 86 HIS C C 172.668 0.3 1 753 387 86 HIS CA C 55.513 0.3 1 754 387 86 HIS CB C 31.751 0.3 1 755 387 86 HIS CE1 C 139.684 0.3 1 756 387 86 HIS N N 119.070 0.3 1 757 388 87 ILE H H 9.196 0.02 1 758 388 87 ILE HA H 4.051 0.02 1 759 388 87 ILE HB H 1.741 0.02 1 760 388 87 ILE HD1 H 1.063 0.02 1 761 388 87 ILE HG12 H 1.544 0.02 2 762 388 87 ILE HG13 H 1.433 0.02 2 763 388 87 ILE HG2 H 0.835 0.02 1 764 388 87 ILE C C 178.781 0.3 1 765 388 87 ILE CA C 59.886 0.3 1 766 388 87 ILE CB C 40.197 0.3 1 767 388 87 ILE CG1 C 25.199 0.3 1 768 388 87 ILE CG2 C 18.004 0.3 1 769 388 87 ILE N N 121.041 0.3 1 770 389 88 VAL H H 8.835 0.02 1 771 389 88 VAL HA H 4.796 0.02 1 772 389 88 VAL HB H 1.966 0.02 1 773 389 88 VAL HG1 H 0.952 0.02 2 774 389 88 VAL HG2 H 0.843 0.02 2 775 389 88 VAL C C 175.081 0.3 1 776 389 88 VAL CA C 60.831 0.3 1 777 389 88 VAL CB C 33.762 0.3 1 778 389 88 VAL CG1 C 22.147 0.3 2 779 389 88 VAL CG2 C 21.132 0.3 2 780 389 88 VAL N N 117.979 0.3 1 781 390 89 VAL H H 9.288 0.02 1 782 390 89 VAL HA H 4.726 0.02 1 783 390 89 VAL HB H 2.193 0.02 1 784 390 89 VAL HG1 H 0.835 0.02 2 785 390 89 VAL HG2 H 1.058 0.02 2 786 390 89 VAL C C 175.081 0.3 1 787 390 89 VAL CA C 60.827 0.3 1 788 390 89 VAL CB C 33.945 0.3 1 789 390 89 VAL CG1 C 25.595 0.3 2 790 390 89 VAL CG2 C 21.445 0.3 2 791 390 89 VAL N N 128.474 0.3 1 792 391 90 LYS H H 8.988 0.02 1 793 391 90 LYS HA H 5.124 0.02 1 794 391 90 LYS HB2 H 1.753 0.02 2 795 391 90 LYS HB3 H 1.499 0.02 2 796 391 90 LYS HD2 H 1.566 0.02 2 797 391 90 LYS HD3 H 1.477 0.02 2 798 391 90 LYS HE2 H 2.953 0.02 2 799 391 90 LYS HE3 H 2.905 0.02 2 800 391 90 LYS HG2 H 0.902 0.02 2 801 391 90 LYS HG3 H 0.934 0.02 2 802 391 90 LYS C C 175.430 0.3 1 803 391 90 LYS CA C 53.644 0.3 1 804 391 90 LYS CB C 36.132 0.3 1 805 391 90 LYS CD C 29.888 0.3 1 806 391 90 LYS CE C 42.651 0.3 1 807 391 90 LYS CG C 24.885 0.3 1 808 391 90 LYS N N 128.694 0.3 1 809 392 91 CYS H H 9.012 0.02 1 810 392 91 CYS HA H 4.363 0.02 1 811 392 91 CYS HB2 H 3.428 0.02 2 812 392 91 CYS HB3 H 2.856 0.02 2 813 392 91 CYS C C 177.370 0.3 1 814 392 91 CYS CA C 59.262 0.3 1 815 392 91 CYS CB C 32.069 0.3 1 816 392 91 CYS N N 130.446 0.3 1 817 393 92 LEU H H 8.874 0.02 1 818 393 92 LEU HA H 4.434 0.02 1 819 393 92 LEU HB2 H 1.687 0.02 2 820 393 92 LEU HB3 H 1.514 0.02 2 821 393 92 LEU HD1 H 0.773 0.02 2 822 393 92 LEU HD2 H 0.735 0.02 2 823 393 92 LEU HG H 1.575 0.02 1 824 393 92 LEU C C 178.100 0.3 1 825 393 92 LEU CA C 54.952 0.3 1 826 393 92 LEU CB C 40.194 0.3 1 827 393 92 LEU CD1 C 24.887 0.3 2 828 393 92 LEU CD2 C 21.752 0.3 2 829 393 92 LEU CG C 27.163 0.3 1 830 393 92 LEU N N 128.033 0.3 1 831 394 93 GLU H H 9.430 0.02 1 832 394 93 GLU HA H 4.426 0.02 1 833 394 93 GLU HB2 H 2.051 0.02 2 834 394 93 GLU HB3 H 1.949 0.02 2 835 394 93 GLU HG2 H 2.422 0.02 2 836 394 93 GLU HG3 H 2.384 0.02 2 837 394 93 GLU C C 178.512 0.3 1 838 394 93 GLU CA C 59.545 0.3 1 839 394 93 GLU CB C 29.567 0.3 1 840 394 93 GLU CG C 36.141 0.3 1 841 394 93 GLU N N 123.444 0.3 1 842 395 94 CYS H H 9.078 0.02 1 843 395 94 CYS HA H 5.093 0.02 1 844 395 94 CYS HB2 H 3.254 0.02 2 845 395 94 CYS HB3 H 2.561 0.02 2 846 395 94 CYS C C 177.009 0.3 1 847 395 94 CYS CA C 58.550 0.3 1 848 395 94 CYS CB C 33.023 0.3 1 849 395 94 CYS N N 119.720 0.3 1 850 396 95 GLY H H 7.955 0.02 1 851 396 95 GLY HA2 H 4.402 0.02 2 852 396 95 GLY HA3 H 3.816 0.02 2 853 396 95 GLY C C 174.189 0.3 1 854 396 95 GLY CA C 46.012 0.3 1 855 396 95 GLY N N 115.572 0.3 1 856 397 96 HIS H H 9.271 0.02 1 857 397 96 HIS HA H 4.488 0.02 1 858 397 96 HIS HB2 H 3.329 0.02 2 859 397 96 HIS HB3 H 3.285 0.02 2 860 397 96 HIS HE1 H 7.671 0.02 1 861 397 96 HIS C C 173.335 0.3 1 862 397 96 HIS CA C 58.013 0.3 1 863 397 96 HIS CB C 32.375 0.3 1 864 397 96 HIS CE1 C 138.822 0.3 1 865 397 96 HIS N N 125.850 0.3 1 866 398 97 ILE H H 6.851 0.02 1 867 398 97 ILE HA H 4.709 0.02 1 868 398 97 ILE HB H 1.521 0.02 1 869 398 97 ILE HD1 H 0.772 0.02 1 870 398 97 ILE HG12 H 0.901 0.02 2 871 398 97 ILE HG13 H 0.901 0.02 2 872 398 97 ILE HG2 H 0.681 0.02 1 873 398 97 ILE C C 175.133 0.3 1 874 398 97 ILE CA C 59.573 0.3 1 875 398 97 ILE CB C 39.885 0.3 1 876 398 97 ILE CD1 C 13.009 0.3 1 877 398 97 ILE CG1 C 27.699 0.3 1 878 398 97 ILE CG2 C 18.008 0.3 1 879 398 97 ILE N N 124.103 0.3 1 880 399 98 MET H H 9.008 0.02 1 881 399 98 MET HA H 4.204 0.02 1 882 399 98 MET HB2 H 2.755 0.02 2 883 399 98 MET HB3 H 1.883 0.02 2 884 399 98 MET HG2 H 2.786 0.02 2 885 399 98 MET HG3 H 2.501 0.02 2 886 399 98 MET C C 173.214 0.3 1 887 399 98 MET CA C 53.947 0.3 1 888 399 98 MET CB C 37.386 0.3 1 889 399 98 MET CG C 32.080 0.3 1 890 399 98 MET N N 126.938 0.3 1 891 400 99 ARG H H 7.875 0.02 1 892 400 99 ARG HA H 5.342 0.02 1 893 400 99 ARG HB2 H 1.457 0.02 2 894 400 99 ARG HB3 H 1.389 0.02 2 895 400 99 ARG HD2 H 2.905 0.02 2 896 400 99 ARG HD3 H 2.837 0.02 2 897 400 99 ARG HG2 H 1.700 0.02 2 898 400 99 ARG HG3 H 1.382 0.02 2 899 400 99 ARG C C 175.275 0.3 1 900 400 99 ARG CA C 54.260 0.3 1 901 400 99 ARG CB C 33.160 0.3 1 902 400 99 ARG CD C 43.010 0.3 1 903 400 99 ARG CG C 28.007 0.3 1 904 400 99 ARG N N 120.606 0.3 1 905 401 100 TYR H H 9.081 0.02 1 906 401 100 TYR HA H 5.113 0.02 1 907 401 100 TYR HB2 H 3.180 0.02 2 908 401 100 TYR HB3 H 2.562 0.02 2 909 401 100 TYR HD1 H 7.033 0.02 3 910 401 100 TYR HD2 H 7.033 0.02 3 911 401 100 TYR CA C 54.887 0.3 1 912 401 100 TYR CB C 40.510 0.3 1 913 401 100 TYR N N 121.701 0.3 1 914 402 101 PRO HA H 4.499 0.02 1 915 402 101 PRO HB2 H 2.370 0.02 2 916 402 101 PRO HB3 H 1.885 0.02 2 917 402 101 PRO HD2 H 3.941 0.02 2 918 402 101 PRO HD3 H 3.670 0.02 2 919 402 101 PRO HG2 H 2.147 0.02 2 920 402 101 PRO HG3 H 2.079 0.02 2 921 402 101 PRO C C 175.765 0.3 1 922 402 101 PRO CA C 63.017 0.3 1 923 402 101 PRO CB C 32.201 0.3 1 924 402 101 PRO CD C 50.822 0.3 1 925 402 101 PRO CG C 27.779 0.3 1 926 403 102 TYR H H 8.095 0.02 1 927 403 102 TYR HA H 4.682 0.02 1 928 403 102 TYR HB2 H 2.899 0.02 2 929 403 102 TYR HB3 H 2.706 0.02 2 930 403 102 TYR HD1 H 6.945 0.02 3 931 403 102 TYR HE1 H 6.719 0.02 3 932 403 102 TYR HE2 H 6.719 0.02 3 933 403 102 TYR C C 173.954 0.3 1 934 403 102 TYR CA C 56.913 0.3 1 935 403 102 TYR CB C 39.578 0.3 1 936 403 102 TYR CD1 C 132.782 0.3 3 937 403 102 TYR CE1 C 117.866 0.3 3 938 403 102 TYR CE2 C 117.866 0.3 3 939 403 102 TYR N N 123.445 0.3 1 940 404 103 ILE H H 7.549 0.02 1 941 404 103 ILE CA C 60.137 0.3 1 942 404 103 ILE CB C 39.299 0.3 1 943 404 103 ILE N N 126.726 0.3 1 944 419 118 GLY HA2 H 3.930 0.02 2 945 420 119 LEU H H 7.872 0.02 1 946 420 119 LEU HA H 4.345 0.02 1 947 420 119 LEU HB2 H 1.651 0.02 2 948 420 119 LEU HB3 H 1.595 0.02 2 949 420 119 LEU HD1 H 1.005 0.02 2 950 420 119 LEU HD2 H 0.880 0.02 2 951 420 119 LEU HG H 1.484 0.02 1 952 420 119 LEU CA C 56.134 0.3 1 953 420 119 LEU CB C 42.386 0.3 1 954 420 119 LEU CD1 C 24.259 0.3 2 955 420 119 LEU CD2 C 25.267 0.3 2 956 420 119 LEU CG C 27.251 0.3 1 957 420 119 LEU N N 122.133 0.3 1 958 421 120 VAL H H 7.590 0.02 1 959 421 120 VAL N N 118.310 0.3 1 960 422 121 PRO HA H 4.406 0.02 1 961 422 121 PRO HB2 H 2.202 0.02 2 962 422 121 PRO HB3 H 1.959 0.02 2 963 422 121 PRO HD2 H 3.825 0.02 2 964 422 121 PRO HD3 H 3.669 0.02 2 965 422 121 PRO HG2 H 1.622 0.02 2 966 422 121 PRO HG3 H 1.564 0.02 2 967 422 121 PRO CA C 63.325 0.3 1 968 422 121 PRO CB C 31.957 0.3 1 969 422 121 PRO CD C 50.821 0.3 1 970 422 121 PRO CG C 27.339 0.3 1 971 423 122 ARG H H 7.728 0.02 1 972 423 122 ARG CA C 57.429 0.3 1 973 423 122 ARG CB C 31.902 0.3 1 974 423 122 ARG N N 126.725 0.3 1 stop_ save_