data_18900 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THE CATALYTIC DOMAIN FROM E. FAECIUM L,D- TRANSPEPTIDASE ; _BMRB_accession_number 18900 _BMRB_flat_file_name bmr18900.str _Entry_type original _Submission_date 2012-12-14 _Accession_date 2012-12-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq L. . . 2 Dubee V. . . 3 Triboulet S. . . 4 Bougault C. . . 5 Hugonnet J. E. . 6 Arthur M. . . 7 Simorre Jean-Pierre . . 8 Simorre M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 756 "13C chemical shifts" 577 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-05-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18911 'protein in complex with ligand 1RG' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Enterococcus faeciuml,d-transpeptidase acylated by ertapenem provides insight into the inactivation mechanism.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23574509 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Dubee Vincent . . 3 Triboulet Sebastien . . 4 Bougault Catherine . . 5 Hugonnet Jean-Emmanuel . . 6 Arthur Michel . . 7 Simorre Jean-Pierre . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 8 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1140 _Page_last 1146 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR structure of the catalytic domain from E. faecium L,D-transpeptidase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ERFK/YBIS/YCFS/YNHG $ERFK-YBIS-YCFS-YNHG stop_ _System_molecular_weight 14550.0963 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ERFK-YBIS-YCFS-YNHG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERFK-YBIS-YCFS-YNHG _Molecular_mass 14550.0963 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GHMEDTYIEVDLENQHMWYY KDGKVALETDIVSGKPTTPT PAGVFYVWNKEEDATLKGTN DDGTPYESPVNYWMPIDWTG VGIHDSDWQPEYGGDLWKTR GSHGCINTPPSVMKELFGMV EKGTPVLVF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 338 GLY 2 339 HIS 3 340 MET 4 341 GLU 5 342 ASP 6 343 THR 7 344 TYR 8 345 ILE 9 346 GLU 10 347 VAL 11 348 ASP 12 349 LEU 13 350 GLU 14 351 ASN 15 352 GLN 16 353 HIS 17 354 MET 18 355 TRP 19 356 TYR 20 357 TYR 21 358 LYS 22 359 ASP 23 360 GLY 24 361 LYS 25 362 VAL 26 363 ALA 27 364 LEU 28 365 GLU 29 366 THR 30 367 ASP 31 368 ILE 32 369 VAL 33 370 SER 34 371 GLY 35 372 LYS 36 373 PRO 37 374 THR 38 375 THR 39 376 PRO 40 377 THR 41 378 PRO 42 379 ALA 43 380 GLY 44 381 VAL 45 382 PHE 46 383 TYR 47 384 VAL 48 385 TRP 49 386 ASN 50 387 LYS 51 388 GLU 52 389 GLU 53 390 ASP 54 391 ALA 55 392 THR 56 393 LEU 57 394 LYS 58 395 GLY 59 396 THR 60 397 ASN 61 398 ASP 62 399 ASP 63 400 GLY 64 401 THR 65 402 PRO 66 403 TYR 67 404 GLU 68 405 SER 69 406 PRO 70 407 VAL 71 408 ASN 72 409 TYR 73 410 TRP 74 411 MET 75 412 PRO 76 413 ILE 77 414 ASP 78 415 TRP 79 416 THR 80 417 GLY 81 418 VAL 82 419 GLY 83 420 ILE 84 421 HIS 85 422 ASP 86 423 SER 87 424 ASP 88 425 TRP 89 426 GLN 90 427 PRO 91 428 GLU 92 429 TYR 93 430 GLY 94 431 GLY 95 432 ASP 96 433 LEU 97 434 TRP 98 435 LYS 99 436 THR 100 437 ARG 101 438 GLY 102 439 SER 103 440 HIS 104 441 GLY 105 442 CYS 106 443 ILE 107 444 ASN 108 445 THR 109 446 PRO 110 447 PRO 111 448 SER 112 449 VAL 113 450 MET 114 451 LYS 115 452 GLU 116 453 LEU 117 454 PHE 118 455 GLY 119 456 MET 120 457 VAL 121 458 GLU 122 459 LYS 123 460 GLY 124 461 THR 125 462 PRO 126 463 VAL 127 464 LEU 128 465 VAL 129 466 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 18911 ERFK-YBIS-YCFS-YNHG 100.00 129 100.00 100.00 1.92e-88 PDB 1ZAT "Crystal Structure Of An Enterococcus Faecium Peptidoglycan Binding Protein At 2.4 A Resolution" 98.45 250 99.21 100.00 3.64e-87 PDB 2HKL "Crystal Structure Of Enterococcus Faecium L,D- Transpeptidase C442s Mutant" 98.45 250 98.43 99.21 6.88e-86 PDB 3ZG4 "Nmr Structure Of The Catalytic Domain From E. Faecium L,d- Transpeptidase" 100.00 129 100.00 100.00 1.92e-88 PDB 3ZGP "Nmr Structure Of The Catalytic Domain From E. Faecium L,d- Transpeptidase Acylated By Ertapenem" 100.00 129 100.00 100.00 1.92e-88 GB AFC64689 "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium Aus0004]" 98.45 466 99.21 100.00 1.45e-86 GB AFK60179 "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium DO]" 98.45 466 99.21 100.00 1.45e-86 GB AGE31159 "ErfK, YbiS, YcfS, YnhG family protein, putative [Enterococcus faecium NRRL B-2354]" 98.45 466 99.21 100.00 1.45e-86 GB AGS76645 "ErfK/YbiS/YcfS/YnhG family protein [Enterococcus faecium Aus0085]" 98.45 466 99.21 100.00 1.45e-86 GB AII39985 "hypothetical protein M395_12225 [Enterococcus faecium T110]" 98.45 466 98.43 100.00 5.06e-86 REF WP_002287397 "MULTISPECIES: hypothetical protein [Enterococcus]" 98.45 466 99.21 100.00 1.45e-86 REF WP_002290929 "hypothetical protein [Enterococcus faecium]" 98.45 465 98.43 100.00 6.58e-86 REF WP_002296050 "hypothetical protein [Enterococcus faecium]" 98.45 466 98.43 100.00 6.55e-86 REF WP_002298179 "hypothetical protein [Enterococcus faecium]" 98.45 466 99.21 100.00 1.21e-86 REF WP_002307701 "hypothetical protein [Enterococcus faecium]" 98.45 466 99.21 100.00 1.33e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERFK-YBIS-YCFS-YNHG 'Enterococcus faecium' 1352 Bacteria . Enterococcus faecium 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 $ERFK-YBIS-YCFS-YNHG 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pETTEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Ldtfm 0.9 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERFK-YBIS-YCFS-YNHG 0.9 mM '[U-13C; U-15N]' NaCl 300 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Ldtfm 0.9 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ERFK-YBIS-YCFS-YNHG 0.9 mM '[U-13C; U-15N]' NaCl 300 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS1.2 _Saveframe_category software _Name CNS1.2 _Version any loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN . . stop_ loop_ _Task 'data analysis' stop_ _Details 'refinement in water after 8 iterations' save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version any loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 10 loop_ _Vendor _Address _Electronic_address UNIO . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_Direct_Drive-800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 800 _Details . save_ save_Varian_Direct_Drive-600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Direct Drive' _Field_strength 600 _Details . save_ save_Bruker_Avance-950 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label $sample_1 save_ save_1H-13C-HSQC_centered_on_aliphatics_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-HSQC centered on aliphatics' _Sample_label $sample_1 save_ save_1H-15N-HMQC_detecting_2J_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-HMQC detecting 2J' _Sample_label $sample_1 save_ save_3J_couplings_in_histidines_imidazole_ring_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3J couplings in histidines imidazole ring' _Sample_label $sample_1 save_ save_1H-15N-HSQC_detecting_1J_coupling_in_histidines_imidazole_ring_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-HSQC detecting 1J coupling in histidines imidazole ring' _Sample_label $sample_1 save_ save_3D-15N-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-15N-NOESY-HSQC _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_3D-13C-NOESY-HSQC_centered_on_aliphatics_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C-NOESY-HSQC centered on aliphatics' _Sample_label $sample_1 save_ save_1H-13C-HSQC_centered_on_aromatics_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C-HSQC centered on aromatics' _Sample_label $sample_2 save_ save_3D-13C-NOESY-HSQC_centered_on_aromatics_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C-NOESY-HSQC centered on aromatics' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.4], temp [298], pressure [1], ionStrength [300.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300.000 . mM pH 6.400 . pH pressure 1.000 . atm temperature 298.000 . 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 0.0 external indirect . . . 0.251449519 DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zg4/ebi/Ldtfm_apoenzyme_1.str.csh' loop_ _Experiment_label 1H-15N-HSQC '1H-13C-HSQC centered on aliphatics' '1H-15N-HMQC detecting 2J' '3J couplings in histidines imidazole ring' '1H-15N-HSQC detecting 1J coupling in histidines imidazole ring' 3D-15N-NOESY-HSQC HNCO '3D-13C-NOESY-HSQC centered on aliphatics' '1H-13C-HSQC centered on aromatics' '3D-13C-NOESY-HSQC centered on aromatics' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ERFK/YBIS/YCFS/YNHG _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 1 339 2 HIS HA H 4.632 0.006 1 2 339 2 HIS HB2 H 3.150 0.007 2 3 339 2 HIS HB3 H 3.061 0.008 2 4 339 2 HIS HD2 H 7.076 0.005 1 5 339 2 HIS HE1 H 8.173 0.007 1 6 339 2 HIS C C 174.660 0.05 1 7 339 2 HIS CA C 56.166 0.05 1 8 339 2 HIS CB C 29.815 0.05 1 9 339 2 HIS CD2 C 119.843 0.045 1 10 339 2 HIS CE1 C 136.823 0.027 1 11 339 2 HIS ND1 N 192.868 0.004 1 12 339 2 HIS NE2 N 175.354 0.003 1 13 340 3 MET H H 8.404 0.002 1 14 340 3 MET HA H 4.345 0.005 1 15 340 3 MET HB2 H 1.909 0.004 2 16 340 3 MET HB3 H 1.720 0.003 2 17 340 3 MET HG2 H 2.408 0.01 2 18 340 3 MET HG3 H 2.340 0.01 2 19 340 3 MET HE H 1.941 0.01 1 20 340 3 MET C C 175.644 0.05 1 21 340 3 MET CA C 55.703 0.05 1 22 340 3 MET CB C 32.564 0.001 1 23 340 3 MET CG C 32.259 0.002 1 24 340 3 MET CE C 17.095 0.001 1 25 340 3 MET N N 121.565 0.014 1 26 341 4 GLU H H 8.354 0.002 1 27 341 4 GLU HA H 4.303 0.003 1 28 341 4 GLU HB2 H 2.055 0.005 2 29 341 4 GLU HB3 H 1.864 0.004 2 30 341 4 GLU HG2 H 2.232 0.005 2 31 341 4 GLU HG3 H 2.240 0.01 2 32 341 4 GLU C C 176.057 0.05 1 33 341 4 GLU CA C 56.558 0.001 1 34 341 4 GLU CB C 30.328 0.002 1 35 341 4 GLU CG C 36.240 0.001 1 36 341 4 GLU N N 120.125 0.026 1 37 342 5 ASP H H 8.430 0.005 1 38 342 5 ASP HA H 4.675 0.003 1 39 342 5 ASP HB2 H 2.682 0.002 2 40 342 5 ASP HB3 H 2.693 0.01 2 41 342 5 ASP C C 175.086 0.05 1 42 342 5 ASP CA C 54.847 0.05 1 43 342 5 ASP CB C 41.076 0.05 1 44 342 5 ASP N N 119.619 0.034 1 45 343 6 THR H H 7.726 0.003 1 46 343 6 THR HA H 5.227 0.009 1 47 343 6 THR HB H 4.195 0.002 1 48 343 6 THR HG2 H 1.587 0.003 1 49 343 6 THR C C 173.830 0.05 1 50 343 6 THR CA C 60.859 0.001 1 51 343 6 THR CB C 71.675 0.05 1 52 343 6 THR CG2 C 22.123 0.001 1 53 343 6 THR N N 117.901 0.024 1 54 344 7 TYR H H 8.657 0.002 1 55 344 7 TYR HA H 5.088 0.009 1 56 344 7 TYR HB2 H 3.527 0.004 2 57 344 7 TYR HB3 H 2.711 0.023 2 58 344 7 TYR HD1 H 6.640 0.004 3 59 344 7 TYR HD2 H 6.640 0.004 3 60 344 7 TYR HE1 H 6.319 0.005 3 61 344 7 TYR HE2 H 6.319 0.005 3 62 344 7 TYR C C 172.566 0.05 1 63 344 7 TYR CA C 56.987 0.05 1 64 344 7 TYR CB C 38.134 0.003 1 65 344 7 TYR CD1 C 133.313 0.032 3 66 344 7 TYR CD2 C 133.313 0.032 3 67 344 7 TYR CE1 C 117.804 0.032 3 68 344 7 TYR CE2 C 117.804 0.032 3 69 344 7 TYR N N 121.057 0.015 1 70 345 8 ILE H H 9.226 0.004 1 71 345 8 ILE HA H 5.310 0.004 1 72 345 8 ILE HB H 1.899 0.004 1 73 345 8 ILE HG2 H 0.881 0.003 1 74 345 8 ILE HD1 H 0.632 0.01 1 75 345 8 ILE C C 174.340 0.05 1 76 345 8 ILE CA C 60.250 0.001 1 77 345 8 ILE CB C 40.095 0.001 1 78 345 8 ILE CG2 C 18.017 0.001 1 79 345 8 ILE CD1 C 13.447 0.001 1 80 345 8 ILE N N 120.513 0.032 1 81 346 9 GLU H H 9.751 0.002 1 82 346 9 GLU HA H 5.773 0.003 1 83 346 9 GLU HB2 H 2.452 0.002 2 84 346 9 GLU HB3 H 2.578 0.004 2 85 346 9 GLU HG2 H 2.673 0.004 2 86 346 9 GLU HG3 H 2.557 0.005 2 87 346 9 GLU C C 174.823 0.05 1 88 346 9 GLU CA C 54.787 0.001 1 89 346 9 GLU CB C 34.916 0.003 1 90 346 9 GLU CG C 37.534 0.004 1 91 346 9 GLU N N 128.332 0.035 1 92 347 10 VAL H H 9.789 0.004 1 93 347 10 VAL HA H 4.526 0.004 1 94 347 10 VAL HB H 2.144 0.004 1 95 347 10 VAL HG1 H 0.621 0.01 2 96 347 10 VAL HG2 H 0.705 0.01 2 97 347 10 VAL C C 171.828 0.05 1 98 347 10 VAL CA C 61.801 0.001 1 99 347 10 VAL CB C 33.811 0.05 1 100 347 10 VAL CG1 C 21.037 0.001 2 101 347 10 VAL CG2 C 20.576 0.05 2 102 347 10 VAL N N 127.053 0.028 1 103 348 11 ASP H H 8.606 0.002 1 104 348 11 ASP HA H 4.255 0.006 1 105 348 11 ASP HB2 H 3.129 0.007 2 106 348 11 ASP HB3 H 2.847 0.005 2 107 348 11 ASP C C 177.050 0.05 1 108 348 11 ASP CA C 50.889 0.001 1 109 348 11 ASP CB C 44.006 0.011 1 110 348 11 ASP N N 125.484 0.051 1 111 349 12 LEU H H 9.564 0.004 1 112 349 12 LEU HA H 3.697 0.004 1 113 349 12 LEU HB2 H 1.806 0.002 2 114 349 12 LEU HB3 H 0.949 0.009 2 115 349 12 LEU HG H 1.450 0.006 1 116 349 12 LEU HD1 H 0.409 0.001 2 117 349 12 LEU HD2 H 0.564 0.003 2 118 349 12 LEU C C 180.512 0.05 1 119 349 12 LEU CA C 57.097 0.001 1 120 349 12 LEU CB C 40.990 0.005 1 121 349 12 LEU CG C 26.329 0.001 1 122 349 12 LEU CD1 C 21.384 0.05 2 123 349 12 LEU CD2 C 25.552 0.001 2 124 349 12 LEU N N 124.718 0.026 1 125 350 13 GLU H H 9.095 0.003 1 126 350 13 GLU HA H 3.998 0.004 1 127 350 13 GLU HB2 H 2.071 0.006 2 128 350 13 GLU HB3 H 2.211 0.01 2 129 350 13 GLU HG2 H 2.275 0.01 2 130 350 13 GLU HG3 H 2.351 0.01 2 131 350 13 GLU C C 178.741 0.05 1 132 350 13 GLU CA C 59.833 0.001 1 133 350 13 GLU CB C 29.187 0.003 1 134 350 13 GLU CG C 36.226 0.002 1 135 350 13 GLU N N 122.765 0.014 1 136 351 14 ASN H H 7.731 0.002 1 137 351 14 ASN HA H 4.805 0.009 1 138 351 14 ASN HB2 H 2.862 0.002 2 139 351 14 ASN HB3 H 2.263 0.009 2 140 351 14 ASN HD21 H 9.006 0.003 1 141 351 14 ASN HD22 H 7.078 0.004 1 142 351 14 ASN C C 173.004 0.05 1 143 351 14 ASN CA C 53.374 0.05 1 144 351 14 ASN CB C 39.052 0.002 1 145 351 14 ASN CG C 177.325 0.05 1 146 351 14 ASN N N 113.459 0.04 1 147 351 14 ASN ND2 N 118.393 0.041 1 148 352 15 GLN H H 8.048 0.005 1 149 352 15 GLN HA H 3.384 0.002 1 150 352 15 GLN HB2 H 2.533 0.01 2 151 352 15 GLN HB3 H 2.239 0.004 2 152 352 15 GLN HG2 H 2.935 0.01 2 153 352 15 GLN HG3 H 2.092 0.01 2 154 352 15 GLN HE21 H 7.483 0.001 1 155 352 15 GLN HE22 H 6.808 0.006 1 156 352 15 GLN C C 174.078 0.05 1 157 352 15 GLN CA C 55.967 0.05 1 158 352 15 GLN CB C 27.153 0.001 1 159 352 15 GLN CG C 34.102 0.008 1 160 352 15 GLN N N 119.596 0.055 1 161 352 15 GLN NE2 N 112.380 0.009 1 162 353 16 HIS H H 8.057 0.004 1 163 353 16 HIS HA H 4.959 0.011 1 164 353 16 HIS HB2 H 2.680 0.005 2 165 353 16 HIS HB3 H 2.490 0.008 2 166 353 16 HIS HD2 H 4.380 0.002 1 167 353 16 HIS HE1 H 8.378 0.008 1 168 353 16 HIS C C 169.790 0.05 1 169 353 16 HIS CA C 54.007 0.05 1 170 353 16 HIS CB C 33.061 0.006 1 171 353 16 HIS CD2 C 120.079 0.034 1 172 353 16 HIS CE1 C 135.973 0.045 1 173 353 16 HIS N N 116.896 0.027 1 174 353 16 HIS ND1 N 178.546 0.05 1 175 353 16 HIS NE2 N 176.868 0.05 1 176 354 17 MET H H 8.249 0.006 1 177 354 17 MET HA H 5.629 0.006 1 178 354 17 MET HB2 H 1.645 0.009 2 179 354 17 MET HB3 H 1.481 0.008 2 180 354 17 MET HG2 H 2.261 0.006 2 181 354 17 MET HG3 H 1.787 0.005 2 182 354 17 MET HE H 1.481 0.01 1 183 354 17 MET C C 172.669 0.05 1 184 354 17 MET CA C 53.600 0.001 1 185 354 17 MET CB C 39.270 0.001 1 186 354 17 MET CG C 31.358 0.001 1 187 354 17 MET CE C 16.687 0.001 1 188 354 17 MET N N 125.310 0.016 1 189 355 18 TRP H H 9.627 0.004 1 190 355 18 TRP HA H 4.957 0.007 1 191 355 18 TRP HB2 H 3.290 0.009 2 192 355 18 TRP HB3 H 2.660 0.012 2 193 355 18 TRP HD1 H 6.958 0.011 1 194 355 18 TRP HE1 H 10.278 0.003 1 195 355 18 TRP HE3 H 7.911 0.006 1 196 355 18 TRP HZ2 H 7.459 0.005 1 197 355 18 TRP HZ3 H 7.244 0.007 1 198 355 18 TRP HH2 H 7.362 0.002 1 199 355 18 TRP C C 174.333 0.05 1 200 355 18 TRP CA C 57.287 0.05 1 201 355 18 TRP CB C 35.311 0.022 1 202 355 18 TRP CD1 C 127.531 0.062 1 203 355 18 TRP CE3 C 122.169 0.034 1 204 355 18 TRP CZ2 C 115.303 0.068 1 205 355 18 TRP CZ3 C 122.199 0.066 1 206 355 18 TRP CH2 C 124.396 0.036 1 207 355 18 TRP N N 124.286 0.022 1 208 355 18 TRP NE1 N 129.991 0.034 1 209 356 19 TYR H H 9.156 0.007 1 210 356 19 TYR HA H 5.361 0.013 1 211 356 19 TYR HB2 H 2.565 0.008 2 212 356 19 TYR HB3 H 2.729 0.006 2 213 356 19 TYR HD1 H 6.865 0.003 3 214 356 19 TYR HD2 H 6.865 0.003 3 215 356 19 TYR HE1 H 6.503 0.003 3 216 356 19 TYR HE2 H 6.503 0.003 3 217 356 19 TYR C C 173.280 0.05 1 218 356 19 TYR CA C 55.084 0.001 1 219 356 19 TYR CB C 40.093 0.002 1 220 356 19 TYR CD1 C 132.639 0.026 3 221 356 19 TYR CD2 C 132.639 0.026 3 222 356 19 TYR CE1 C 117.736 0.083 3 223 356 19 TYR CE2 C 117.736 0.083 3 224 356 19 TYR N N 121.331 0.02 1 225 357 20 TYR H H 8.986 0.003 1 226 357 20 TYR HA H 4.451 0.003 1 227 357 20 TYR HB2 H 1.877 0.015 2 228 357 20 TYR HB3 H 2.010 0.008 2 229 357 20 TYR HD1 H 6.204 0.003 3 230 357 20 TYR HD2 H 6.204 0.003 3 231 357 20 TYR HE1 H 6.381 0.004 3 232 357 20 TYR HE2 H 6.381 0.004 3 233 357 20 TYR C C 172.909 0.05 1 234 357 20 TYR CA C 56.834 0.001 1 235 357 20 TYR CB C 40.212 0.005 1 236 357 20 TYR CD1 C 132.463 0.033 3 237 357 20 TYR CD2 C 132.463 0.033 3 238 357 20 TYR CE1 C 117.608 0.038 3 239 357 20 TYR CE2 C 117.608 0.038 3 240 357 20 TYR N N 129.460 0.026 1 241 358 21 LYS H H 8.462 0.002 1 242 358 21 LYS HA H 4.542 0.003 1 243 358 21 LYS HB2 H 1.105 0.01 2 244 358 21 LYS HB3 H 1.524 0.004 2 245 358 21 LYS HG2 H 1.212 0.018 2 246 358 21 LYS HG3 H 1.200 0.005 2 247 358 21 LYS HD2 H 1.757 0.001 2 248 358 21 LYS HD3 H 1.606 0.01 2 249 358 21 LYS HE2 H 3.015 0.01 2 250 358 21 LYS HE3 H 3.009 0.01 2 251 358 21 LYS C C 176.413 0.05 1 252 358 21 LYS CA C 54.366 0.001 1 253 358 21 LYS CB C 34.979 0.002 1 254 358 21 LYS CG C 25.071 0.002 1 255 358 21 LYS CD C 29.153 0.001 1 256 358 21 LYS CE C 42.531 0.05 1 257 358 21 LYS N N 118.765 0.047 1 258 359 22 ASP H H 8.648 0.003 1 259 359 22 ASP HA H 4.174 0.002 1 260 359 22 ASP HB2 H 2.675 0.01 2 261 359 22 ASP HB3 H 2.892 0.004 2 262 359 22 ASP C C 176.314 0.05 1 263 359 22 ASP CA C 55.712 0.05 1 264 359 22 ASP CB C 39.473 0.002 1 265 359 22 ASP N N 127.387 0.015 1 266 360 23 GLY H H 8.846 0.001 1 267 360 23 GLY HA2 H 4.203 0.008 2 268 360 23 GLY HA3 H 3.770 0.003 2 269 360 23 GLY C C 173.598 0.05 1 270 360 23 GLY CA C 45.781 0.05 1 271 360 23 GLY N N 102.537 0.028 1 272 361 24 LYS H H 7.600 0.002 1 273 361 24 LYS HA H 4.756 0.01 1 274 361 24 LYS HB2 H 1.769 0.01 2 275 361 24 LYS HB3 H 1.689 0.01 2 276 361 24 LYS HG2 H 1.398 0.011 2 277 361 24 LYS HG3 H 1.379 0.01 2 278 361 24 LYS HD2 H 1.708 0.01 2 279 361 24 LYS HD3 H 1.670 0.01 2 280 361 24 LYS HE2 H 3.044 0.01 2 281 361 24 LYS HE3 H 2.992 0.01 2 282 361 24 LYS C C 175.440 0.05 1 283 361 24 LYS CA C 54.080 0.05 1 284 361 24 LYS CB C 35.356 0.004 1 285 361 24 LYS CG C 24.489 0.002 1 286 361 24 LYS CD C 28.986 0.05 1 287 361 24 LYS CE C 42.317 0.05 1 288 361 24 LYS N N 120.021 0.025 1 289 362 25 VAL H H 8.699 0.004 1 290 362 25 VAL HA H 3.257 0.004 1 291 362 25 VAL HB H 1.916 0.003 1 292 362 25 VAL HG1 H 0.683 0.007 2 293 362 25 VAL HG2 H 0.802 0.006 2 294 362 25 VAL C C 175.766 0.05 1 295 362 25 VAL CA C 64.618 0.001 1 296 362 25 VAL CB C 31.523 0.001 1 297 362 25 VAL CG1 C 22.988 0.001 2 298 362 25 VAL CG2 C 21.796 0.05 2 299 362 25 VAL N N 122.778 0.021 1 300 363 26 ALA H H 9.289 0.002 1 301 363 26 ALA HA H 4.448 0.001 1 302 363 26 ALA HB H 1.256 0.005 1 303 363 26 ALA C C 177.265 0.05 1 304 363 26 ALA CA C 52.396 0.05 1 305 363 26 ALA CB C 20.680 0.001 1 306 363 26 ALA N N 133.889 0.027 1 307 364 27 LEU H H 7.631 0.006 1 308 364 27 LEU HA H 4.488 0.005 1 309 364 27 LEU HB2 H 1.382 0.007 2 310 364 27 LEU HB3 H 1.785 0.003 2 311 364 27 LEU HG H 1.535 0.01 1 312 364 27 LEU HD1 H 0.819 0.01 2 313 364 27 LEU HD2 H 0.640 0.01 2 314 364 27 LEU C C 173.661 0.05 1 315 364 27 LEU CA C 55.012 0.001 1 316 364 27 LEU CB C 46.431 0.001 1 317 364 27 LEU CG C 26.902 0.001 1 318 364 27 LEU CD1 C 25.564 0.001 2 319 364 27 LEU CD2 C 25.265 0.001 2 320 364 27 LEU N N 117.793 0.012 1 321 365 28 GLU H H 8.447 0.003 1 322 365 28 GLU HA H 4.980 0.004 1 323 365 28 GLU HB2 H 1.525 0.005 2 324 365 28 GLU HB3 H 1.928 0.004 2 325 365 28 GLU HG2 H 1.933 0.01 2 326 365 28 GLU HG3 H 2.027 0.01 2 327 365 28 GLU C C 173.188 0.05 1 328 365 28 GLU CA C 54.943 0.05 1 329 365 28 GLU CB C 33.362 0.013 1 330 365 28 GLU CG C 34.515 0.002 1 331 365 28 GLU N N 119.594 0.025 1 332 366 29 THR H H 8.020 0.003 1 333 366 29 THR HA H 4.344 0.01 1 334 366 29 THR HB H 3.965 0.003 1 335 366 29 THR HG1 H 5.510 0.005 1 336 366 29 THR HG2 H 0.565 0.007 1 337 366 29 THR C C 171.101 0.05 1 338 366 29 THR CA C 60.148 0.001 1 339 366 29 THR CB C 67.576 0.001 1 340 366 29 THR CG2 C 19.013 0.001 1 341 366 29 THR N N 111.655 0.052 1 342 367 30 ASP H H 8.402 0.003 1 343 367 30 ASP HA H 5.329 0.006 1 344 367 30 ASP HB2 H 2.584 0.005 2 345 367 30 ASP HB3 H 2.656 0.004 2 346 367 30 ASP C C 175.814 0.05 1 347 367 30 ASP CA C 55.788 0.001 1 348 367 30 ASP CB C 41.475 0.002 1 349 367 30 ASP N N 127.782 0.037 1 350 368 31 ILE H H 7.641 0.003 1 351 368 31 ILE HA H 5.090 0.01 1 352 368 31 ILE HB H 1.869 0.007 1 353 368 31 ILE HG12 H 0.797 0.005 2 354 368 31 ILE HG13 H 0.482 0.012 2 355 368 31 ILE HG2 H 0.609 0.01 1 356 368 31 ILE HD1 H 0.448 0.01 1 357 368 31 ILE C C 176.289 0.05 1 358 368 31 ILE CA C 59.486 0.05 1 359 368 31 ILE CB C 43.910 0.001 1 360 368 31 ILE CG1 C 26.262 0.005 1 361 368 31 ILE CG2 C 22.897 0.05 1 362 368 31 ILE CD1 C 15.277 0.001 1 363 368 31 ILE N N 110.958 0.029 1 364 369 32 VAL H H 8.265 0.005 1 365 369 32 VAL HA H 4.801 0.014 1 366 369 32 VAL HB H 1.886 0.009 1 367 369 32 VAL HG1 H 1.007 0.005 2 368 369 32 VAL HG2 H 1.110 0.003 2 369 369 32 VAL C C 175.456 0.05 1 370 369 32 VAL CA C 63.586 0.05 1 371 369 32 VAL CB C 35.758 0.05 1 372 369 32 VAL CG1 C 22.373 0.001 2 373 369 32 VAL CG2 C 21.572 0.05 2 374 369 32 VAL N N 119.392 0.033 1 375 370 33 SER H H 8.605 0.003 1 376 370 33 SER HA H 4.857 0.009 1 377 370 33 SER HB2 H 3.051 0.005 2 378 370 33 SER HB3 H 4.555 0.007 2 379 370 33 SER HG H 5.900 0.01 1 380 370 33 SER C C 173.312 0.05 1 381 370 33 SER CA C 57.333 0.05 1 382 370 33 SER CB C 63.017 0.002 1 383 370 33 SER N N 125.111 0.035 1 384 371 34 GLY H H 8.165 0.005 1 385 371 34 GLY HA2 H 4.173 0.003 2 386 371 34 GLY HA3 H 3.727 0.001 2 387 371 34 GLY C C 174.963 0.05 1 388 371 34 GLY CA C 45.712 0.05 1 389 371 34 GLY N N 105.085 0.036 1 390 372 35 LYS H H 8.331 0.003 1 391 372 35 LYS HA H 5.117 0.003 1 392 372 35 LYS HB2 H 1.448 0.006 2 393 372 35 LYS HB3 H 2.155 0.006 2 394 372 35 LYS HG2 H 1.594 0.005 2 395 372 35 LYS HG3 H 1.147 0.005 2 396 372 35 LYS HD2 H 1.594 0.006 2 397 372 35 LYS HD3 H 1.345 0.01 2 398 372 35 LYS HE2 H 2.896 0.01 2 399 372 35 LYS HE3 H 2.836 0.01 2 400 372 35 LYS CA C 55.337 0.001 1 401 372 35 LYS CB C 30.443 0.005 1 402 372 35 LYS CG C 23.768 0.007 1 403 372 35 LYS CD C 29.118 0.05 1 404 372 35 LYS CE C 42.366 0.002 1 405 372 35 LYS N N 120.578 0.036 1 406 373 36 PRO HA H 4.378 0.01 1 407 373 36 PRO HB2 H 2.516 0.005 2 408 373 36 PRO HB3 H 2.008 0.001 2 409 373 36 PRO HG2 H 2.020 0.005 2 410 373 36 PRO HG3 H 1.844 0.006 2 411 373 36 PRO HD2 H 3.714 0.002 2 412 373 36 PRO HD3 H 4.030 0.003 2 413 373 36 PRO C C 178.272 0.05 1 414 373 36 PRO CA C 66.643 0.001 1 415 373 36 PRO CB C 32.235 0.001 1 416 373 36 PRO CG C 27.652 0.002 1 417 373 36 PRO CD C 50.040 0.004 1 418 374 37 THR H H 7.310 0.002 1 419 374 37 THR HA H 4.269 0.004 1 420 374 37 THR HB H 4.423 0.01 1 421 374 37 THR HG2 H 1.281 0.01 1 422 374 37 THR C C 176.301 0.05 1 423 374 37 THR CA C 62.765 0.001 1 424 374 37 THR CB C 68.932 0.05 1 425 374 37 THR CG2 C 23.417 0.05 1 426 374 37 THR N N 101.807 0.04 1 427 375 38 THR H H 7.727 0.001 1 428 375 38 THR HA H 4.580 0.01 1 429 375 38 THR HB H 4.344 0.002 1 430 375 38 THR HG2 H 1.161 0.01 1 431 375 38 THR CA C 57.261 0.05 1 432 375 38 THR CB C 70.653 0.001 1 433 375 38 THR CG2 C 20.654 0.05 1 434 375 38 THR N N 113.883 0.04 1 435 376 39 PRO HA H 4.182 0.002 1 436 376 39 PRO HB2 H 2.021 0.008 2 437 376 39 PRO HB3 H 1.835 0.007 2 438 376 39 PRO HG2 H 1.990 0.01 2 439 376 39 PRO HG3 H 1.831 0.01 2 440 376 39 PRO HD2 H 3.424 0.01 2 441 376 39 PRO HD3 H 3.401 0.002 2 442 376 39 PRO C C 178.165 0.05 1 443 376 39 PRO CA C 62.655 0.002 1 444 376 39 PRO CB C 32.203 0.005 1 445 376 39 PRO CG C 26.844 0.002 1 446 376 39 PRO CD C 49.246 0.05 1 447 377 40 THR H H 8.705 0.005 1 448 377 40 THR HA H 4.462 0.006 1 449 377 40 THR HB H 3.704 0.002 1 450 377 40 THR HG2 H 1.185 0.006 1 451 377 40 THR CA C 61.606 0.001 1 452 377 40 THR CB C 70.230 0.05 1 453 377 40 THR CG2 C 21.363 0.001 1 454 377 40 THR N N 122.647 0.023 1 455 378 41 PRO HA H 4.307 0.003 1 456 378 41 PRO HB2 H 2.256 0.002 2 457 378 41 PRO HB3 H 2.035 0.01 2 458 378 41 PRO HG2 H 2.024 0.01 2 459 378 41 PRO HG3 H 1.974 0.01 2 460 378 41 PRO HD2 H 3.785 0.003 2 461 378 41 PRO HD3 H 3.620 0.002 2 462 378 41 PRO C C 173.905 0.05 1 463 378 41 PRO CA C 62.438 0.001 1 464 378 41 PRO CB C 32.273 0.002 1 465 378 41 PRO CG C 26.835 0.002 1 466 378 41 PRO CD C 50.767 0.001 1 467 379 42 ALA H H 7.573 0.011 1 468 379 42 ALA HA H 4.396 0.003 1 469 379 42 ALA HB H 1.423 0.003 1 470 379 42 ALA C C 178.341 0.05 1 471 379 42 ALA CA C 50.513 0.001 1 472 379 42 ALA CB C 20.413 0.001 1 473 379 42 ALA N N 118.753 0.025 1 474 380 43 GLY H H 9.202 0.003 1 475 380 43 GLY HA2 H 3.624 0.005 2 476 380 43 GLY HA3 H 4.032 0.006 2 477 380 43 GLY C C 170.444 0.05 1 478 380 43 GLY CA C 44.898 0.012 1 479 380 43 GLY N N 109.387 0.017 1 480 381 44 VAL H H 7.479 0.003 1 481 381 44 VAL HA H 4.465 0.008 1 482 381 44 VAL HB H 1.778 0.001 1 483 381 44 VAL HG1 H 0.895 0.01 2 484 381 44 VAL HG2 H 0.803 0.009 2 485 381 44 VAL C C 174.537 0.05 1 486 381 44 VAL CA C 62.002 0.001 1 487 381 44 VAL CB C 32.523 0.05 1 488 381 44 VAL CG1 C 21.195 0.035 2 489 381 44 VAL CG2 C 20.894 0.001 2 490 381 44 VAL N N 119.021 0.033 1 491 382 45 PHE H H 9.260 0.004 1 492 382 45 PHE HA H 5.059 0.004 1 493 382 45 PHE HB2 H 3.984 0.009 2 494 382 45 PHE HB3 H 2.443 0.014 2 495 382 45 PHE HD1 H 7.133 0.004 3 496 382 45 PHE HD2 H 7.133 0.004 3 497 382 45 PHE HE1 H 7.148 0.005 3 498 382 45 PHE HE2 H 7.148 0.005 3 499 382 45 PHE HZ H 6.882 0.008 1 500 382 45 PHE C C 174.287 0.05 1 501 382 45 PHE CA C 55.653 0.05 1 502 382 45 PHE CB C 42.470 0.013 1 503 382 45 PHE CD1 C 132.406 0.022 3 504 382 45 PHE CD2 C 132.406 0.022 3 505 382 45 PHE CE1 C 130.824 0.033 3 506 382 45 PHE CE2 C 130.824 0.033 3 507 382 45 PHE CZ C 129.484 0.06 1 508 382 45 PHE N N 128.162 0.038 1 509 383 46 TYR H H 7.913 0.005 1 510 383 46 TYR HA H 5.169 0.005 1 511 383 46 TYR HB2 H 2.774 0.002 2 512 383 46 TYR HB3 H 2.431 0.008 2 513 383 46 TYR HD1 H 6.926 0.003 3 514 383 46 TYR HD2 H 6.926 0.003 3 515 383 46 TYR HE1 H 6.815 0.002 3 516 383 46 TYR HE2 H 6.815 0.002 3 517 383 46 TYR C C 174.084 0.05 1 518 383 46 TYR CA C 57.171 0.001 1 519 383 46 TYR CB C 41.379 0.003 1 520 383 46 TYR CD1 C 133.487 0.06 3 521 383 46 TYR CD2 C 133.487 0.06 3 522 383 46 TYR CE1 C 117.665 0.036 3 523 383 46 TYR CE2 C 117.665 0.036 3 524 383 46 TYR N N 115.184 0.045 1 525 384 47 VAL H H 8.272 0.002 1 526 384 47 VAL HA H 4.030 0.006 1 527 384 47 VAL HB H 1.958 0.01 1 528 384 47 VAL HG1 H 0.722 0.001 2 529 384 47 VAL HG2 H 0.671 0.006 2 530 384 47 VAL C C 176.562 0.05 1 531 384 47 VAL CA C 63.042 0.001 1 532 384 47 VAL CB C 31.953 0.05 1 533 384 47 VAL CG1 C 21.080 0.001 2 534 384 47 VAL CG2 C 22.297 0.05 2 535 384 47 VAL N N 118.478 0.048 1 536 385 48 TRP H H 7.993 0.006 1 537 385 48 TRP HA H 4.894 0.009 1 538 385 48 TRP HB2 H 2.780 0.01 2 539 385 48 TRP HB3 H 3.525 0.009 2 540 385 48 TRP HD1 H 6.473 0.006 1 541 385 48 TRP HE1 H 9.257 0.006 1 542 385 48 TRP HE3 H 7.548 0.006 1 543 385 48 TRP HZ2 H 7.341 0.01 1 544 385 48 TRP HZ3 H 7.174 0.003 1 545 385 48 TRP HH2 H 7.235 0.009 1 546 385 48 TRP C C 175.609 0.05 1 547 385 48 TRP CA C 56.567 0.05 1 548 385 48 TRP CB C 29.904 0.006 1 549 385 48 TRP CD1 C 127.739 0.043 1 550 385 48 TRP CE3 C 121.307 0.037 1 551 385 48 TRP CZ2 C 114.521 0.035 1 552 385 48 TRP CZ3 C 121.352 0.033 1 553 385 48 TRP CH2 C 124.352 0.034 1 554 385 48 TRP N N 128.488 0.054 1 555 385 48 TRP NE1 N 129.678 0.062 1 556 386 49 ASN H H 7.238 0.003 1 557 386 49 ASN HA H 4.638 0.001 1 558 386 49 ASN HB2 H 1.657 0.008 2 559 386 49 ASN HB3 H 2.610 0.011 2 560 386 49 ASN HD21 H 7.700 0.002 1 561 386 49 ASN HD22 H 7.237 0.003 1 562 386 49 ASN C C 171.557 0.05 1 563 386 49 ASN CA C 50.749 0.001 1 564 386 49 ASN CB C 41.123 0.004 1 565 386 49 ASN CG C 176.986 0.05 1 566 386 49 ASN N N 114.187 0.047 1 567 386 49 ASN ND2 N 113.170 0.055 1 568 387 50 LYS H H 7.521 0.004 1 569 387 50 LYS HB2 H 1.313 0.007 2 570 387 50 LYS HB3 H 1.612 0.001 2 571 387 50 LYS HG2 H 0.705 0.01 2 572 387 50 LYS HG3 H 1.069 0.001 2 573 387 50 LYS HD2 H 1.820 0.01 2 574 387 50 LYS HD3 H 1.700 0.01 2 575 387 50 LYS HE2 H 3.024 0.01 2 576 387 50 LYS HE3 H 3.005 0.01 2 577 387 50 LYS C C 174.911 0.05 1 578 387 50 LYS CA C 55.994 0.05 1 579 387 50 LYS CB C 35.493 0.002 1 580 387 50 LYS CG C 25.229 0.005 1 581 387 50 LYS CD C 29.811 0.001 1 582 387 50 LYS CE C 42.306 0.05 1 583 387 50 LYS N N 116.564 0.027 1 584 388 51 GLU H H 9.526 0.002 1 585 388 51 GLU HA H 4.935 0.006 1 586 388 51 GLU HB2 H 1.985 0.001 2 587 388 51 GLU HB3 H 2.191 0.01 2 588 388 51 GLU HG2 H 2.212 0.003 2 589 388 51 GLU HG3 H 2.236 0.01 2 590 388 51 GLU C C 173.749 0.05 1 591 388 51 GLU CA C 55.428 0.05 1 592 388 51 GLU CB C 34.832 0.001 1 593 388 51 GLU CG C 36.544 0.002 1 594 388 51 GLU N N 123.668 0.023 1 595 389 52 GLU H H 8.647 0.002 1 596 389 52 GLU HA H 4.933 0.01 1 597 389 52 GLU HB2 H 1.907 0.002 2 598 389 52 GLU HB3 H 1.791 0.003 2 599 389 52 GLU HG2 H 2.353 0.01 2 600 389 52 GLU HG3 H 2.031 0.01 2 601 389 52 GLU C C 176.399 0.05 1 602 389 52 GLU CA C 54.829 0.05 1 603 389 52 GLU CB C 32.564 0.009 1 604 389 52 GLU CG C 38.231 0.003 1 605 389 52 GLU N N 122.357 0.036 1 606 390 53 ASP H H 8.324 0.003 1 607 390 53 ASP HA H 4.390 0.003 1 608 390 53 ASP HB2 H 2.763 0.002 2 609 390 53 ASP HB3 H 2.588 0.003 2 610 390 53 ASP C C 175.036 0.05 1 611 390 53 ASP CA C 55.241 0.001 1 612 390 53 ASP CB C 38.567 0.002 1 613 390 53 ASP N N 120.165 0.026 1 614 391 54 ALA H H 7.102 0.003 1 615 391 54 ALA HA H 4.497 0.003 1 616 391 54 ALA HB H 0.907 0.004 1 617 391 54 ALA C C 176.589 0.05 1 618 391 54 ALA CA C 50.597 0.05 1 619 391 54 ALA CB C 21.467 0.001 1 620 391 54 ALA N N 121.363 0.029 1 621 392 55 THR H H 8.404 0.002 1 622 392 55 THR HA H 4.345 0.005 1 623 392 55 THR HB H 3.727 0.003 1 624 392 55 THR HG2 H 0.806 0.005 1 625 392 55 THR C C 173.209 0.05 1 626 392 55 THR CA C 62.146 0.001 1 627 392 55 THR CB C 69.832 0.001 1 628 392 55 THR CG2 C 21.816 0.001 1 629 392 55 THR N N 116.058 0.014 1 630 393 56 LEU H H 8.164 0.003 1 631 393 56 LEU HA H 4.015 0.002 1 632 393 56 LEU HB2 H 1.392 0.001 2 633 393 56 LEU HB3 H 1.148 0.006 2 634 393 56 LEU HG H 0.977 0.008 1 635 393 56 LEU HD1 H -0.688 0.018 2 636 393 56 LEU HD2 H -0.092 0.009 2 637 393 56 LEU C C 175.822 0.05 1 638 393 56 LEU CA C 53.667 0.001 1 639 393 56 LEU CB C 40.712 0.001 1 640 393 56 LEU CG C 26.233 0.05 1 641 393 56 LEU CD1 C 19.934 0.001 2 642 393 56 LEU CD2 C 25.477 0.001 2 643 393 56 LEU N N 128.487 0.028 1 644 394 57 LYS H H 8.066 0.001 1 645 394 57 LYS HA H 4.619 0.005 1 646 394 57 LYS HB2 H 1.663 0.002 2 647 394 57 LYS HB3 H 1.455 0.005 2 648 394 57 LYS HG2 H 1.133 0.001 2 649 394 57 LYS HG3 H 1.153 0.01 2 650 394 57 LYS HD2 H 1.518 0.01 2 651 394 57 LYS HD3 H 1.506 0.01 2 652 394 57 LYS HE2 H 2.776 0.01 2 653 394 57 LYS HE3 H 2.783 0.01 2 654 394 57 LYS C C 175.425 0.05 1 655 394 57 LYS CA C 54.619 0.05 1 656 394 57 LYS CB C 35.862 0.001 1 657 394 57 LYS CG C 25.092 0.001 1 658 394 57 LYS CD C 29.406 0.001 1 659 394 57 LYS CE C 42.059 0.001 1 660 394 57 LYS N N 120.178 0.052 1 661 395 58 GLY H H 6.603 0.003 1 662 395 58 GLY HA2 H 3.900 0.008 2 663 395 58 GLY HA3 H 3.365 0.007 2 664 395 58 GLY C C 172.252 0.05 1 665 395 58 GLY CA C 45.235 0.004 1 666 395 58 GLY N N 107.875 0.035 1 667 396 59 THR H H 8.492 0.003 1 668 396 59 THR HA H 4.790 0.01 1 669 396 59 THR HB H 3.870 0.004 1 670 396 59 THR HG2 H 1.136 0.002 1 671 396 59 THR C C 174.400 0.05 1 672 396 59 THR CA C 60.934 0.05 1 673 396 59 THR CB C 71.325 0.05 1 674 396 59 THR CG2 C 21.801 0.05 1 675 396 59 THR N N 115.400 0.014 1 676 397 60 ASN H H 9.423 0.002 1 677 397 60 ASN HA H 4.919 0.006 1 678 397 60 ASN HB2 H 3.045 0.003 2 679 397 60 ASN HB3 H 3.061 0.004 2 680 397 60 ASN HD21 H 7.595 0.003 1 681 397 60 ASN HD22 H 6.956 0.004 1 682 397 60 ASN CA C 53.096 0.001 1 683 397 60 ASN CB C 40.243 0.05 1 684 397 60 ASN CG C 176.180 0.05 1 685 397 60 ASN N N 121.949 0.024 1 686 397 60 ASN ND2 N 116.553 0.082 1 687 398 61 ASP HA H 4.379 0.01 1 688 398 61 ASP HB2 H 2.715 0.01 2 689 398 61 ASP HB3 H 2.689 0.01 2 690 398 61 ASP C C 176.480 0.05 1 691 398 61 ASP CA C 57.371 0.001 1 692 398 61 ASP CB C 39.943 0.002 1 693 399 62 ASP H H 7.733 0.001 1 694 399 62 ASP HA H 4.530 0.002 1 695 399 62 ASP HB2 H 3.101 0.01 2 696 399 62 ASP HB3 H 2.629 0.003 2 697 399 62 ASP C C 177.181 0.05 1 698 399 62 ASP CA C 53.161 0.001 1 699 399 62 ASP CB C 40.087 0.006 1 700 399 62 ASP N N 115.898 0.022 1 701 400 63 GLY H H 8.137 0.005 1 702 400 63 GLY HA2 H 4.359 0.007 2 703 400 63 GLY HA3 H 3.614 0.006 2 704 400 63 GLY C C 174.669 0.05 1 705 400 63 GLY CA C 45.170 0.007 1 706 400 63 GLY N N 107.854 0.016 1 707 401 64 THR H H 8.117 0.002 1 708 401 64 THR HA H 4.562 0.007 1 709 401 64 THR HB H 4.335 0.01 1 710 401 64 THR HG2 H 1.261 0.005 1 711 401 64 THR CA C 60.121 0.002 1 712 401 64 THR CB C 69.553 0.001 1 713 401 64 THR CG2 C 22.116 0.001 1 714 401 64 THR N N 114.827 0.029 1 715 402 65 PRO HA H 4.973 0.006 1 716 402 65 PRO HB2 H 1.862 0.001 2 717 402 65 PRO HB3 H 2.239 0.003 2 718 402 65 PRO HG2 H 2.003 0.01 2 719 402 65 PRO HG3 H 2.019 0.01 2 720 402 65 PRO HD2 H 3.892 0.003 2 721 402 65 PRO HD3 H 3.701 0.002 2 722 402 65 PRO C C 176.631 0.05 1 723 402 65 PRO CA C 62.772 0.001 1 724 402 65 PRO CB C 32.775 0.008 1 725 402 65 PRO CG C 27.266 0.001 1 726 402 65 PRO CD C 50.484 0.001 1 727 403 66 TYR H H 8.095 0.003 1 728 403 66 TYR HA H 4.900 0.01 1 729 403 66 TYR HB2 H 2.888 0.004 2 730 403 66 TYR HB3 H 2.564 0.005 2 731 403 66 TYR HD1 H 6.301 0.008 3 732 403 66 TYR HD2 H 6.301 0.008 3 733 403 66 TYR HE1 H 5.994 0.005 3 734 403 66 TYR HE2 H 5.994 0.005 3 735 403 66 TYR C C 173.440 0.05 1 736 403 66 TYR CA C 56.276 0.05 1 737 403 66 TYR CB C 41.722 0.002 1 738 403 66 TYR CD1 C 133.047 0.041 3 739 403 66 TYR CD2 C 133.047 0.041 3 740 403 66 TYR CE1 C 116.587 0.033 3 741 403 66 TYR CE2 C 116.587 0.033 3 742 403 66 TYR N N 117.292 0.031 1 743 404 67 GLU H H 8.199 0.002 1 744 404 67 GLU HA H 4.969 0.003 1 745 404 67 GLU HB2 H 1.697 0.01 2 746 404 67 GLU HB3 H 1.667 0.003 2 747 404 67 GLU HG2 H 1.990 0.01 2 748 404 67 GLU HG3 H 1.912 0.006 2 749 404 67 GLU C C 175.903 0.05 1 750 404 67 GLU CA C 54.852 0.05 1 751 404 67 GLU CB C 33.208 0.05 1 752 404 67 GLU CG C 36.311 0.002 1 753 404 67 GLU N N 119.789 0.035 1 754 405 68 SER H H 9.239 0.002 1 755 405 68 SER HA H 4.918 0.004 1 756 405 68 SER HB2 H 3.447 0.01 2 757 405 68 SER HB3 H 3.396 0.011 2 758 405 68 SER CA C 54.830 0.05 1 759 405 68 SER CB C 65.341 0.003 1 760 405 68 SER N N 119.550 0.021 1 761 406 69 PRO HA H 4.839 0.005 1 762 406 69 PRO HB2 H 1.892 0.003 2 763 406 69 PRO HB3 H 2.197 0.003 2 764 406 69 PRO HG2 H 2.182 0.01 2 765 406 69 PRO HG3 H 1.893 0.01 2 766 406 69 PRO HD2 H 3.585 0.007 2 767 406 69 PRO HD3 H 3.734 0.008 2 768 406 69 PRO C C 176.620 0.05 1 769 406 69 PRO CA C 62.676 0.05 1 770 406 69 PRO CB C 31.841 0.004 1 771 406 69 PRO CG C 27.277 0.002 1 772 406 69 PRO CD C 51.142 0.001 1 773 407 70 VAL H H 8.621 0.002 1 774 407 70 VAL HA H 4.736 0.01 1 775 407 70 VAL HB H 2.683 0.003 1 776 407 70 VAL HG1 H 0.513 0.006 2 777 407 70 VAL HG2 H 0.766 0.012 2 778 407 70 VAL C C 174.614 0.05 1 779 407 70 VAL CA C 59.044 0.05 1 780 407 70 VAL CB C 34.182 0.001 1 781 407 70 VAL CG1 C 19.395 0.001 2 782 407 70 VAL CG2 C 22.052 0.002 2 783 407 70 VAL N N 116.381 0.023 1 784 408 71 ASN H H 10.381 0.002 1 785 408 71 ASN HA H 4.310 0.001 1 786 408 71 ASN HB2 H 2.430 0.004 2 787 408 71 ASN HB3 H 1.760 0.001 2 788 408 71 ASN HD21 H 6.951 0.003 1 789 408 71 ASN HD22 H 7.446 0.001 1 790 408 71 ASN C C 177.105 0.05 1 791 408 71 ASN CA C 56.584 0.001 1 792 408 71 ASN CB C 40.003 0.002 1 793 408 71 ASN CG C 177.097 0.05 1 794 408 71 ASN N N 124.803 0.024 1 795 408 71 ASN ND2 N 114.415 0.034 1 796 409 72 TYR H H 10.229 0.002 1 797 409 72 TYR HA H 4.482 0.005 1 798 409 72 TYR HB2 H 2.428 0.007 2 799 409 72 TYR HB3 H 2.717 0.008 2 800 409 72 TYR HD1 H 5.753 0.009 3 801 409 72 TYR HD2 H 5.753 0.009 3 802 409 72 TYR HE1 H 6.498 0.005 3 803 409 72 TYR HE2 H 6.498 0.005 3 804 409 72 TYR C C 172.676 0.05 1 805 409 72 TYR CA C 57.196 0.001 1 806 409 72 TYR CB C 42.384 0.002 1 807 409 72 TYR CE1 C 117.124 0.018 3 808 409 72 TYR CE2 C 117.124 0.018 3 809 409 72 TYR N N 122.041 0.044 1 810 410 73 TRP H H 9.007 0.004 1 811 410 73 TRP HA H 5.744 0.006 1 812 410 73 TRP HB2 H 3.041 0.005 2 813 410 73 TRP HB3 H 2.813 0.003 2 814 410 73 TRP HD1 H 7.066 0.005 1 815 410 73 TRP HE1 H 10.102 0.002 1 816 410 73 TRP HE3 H 7.610 0.009 1 817 410 73 TRP HZ2 H 7.232 0.004 1 818 410 73 TRP HZ3 H 6.843 0.006 1 819 410 73 TRP HH2 H 7.134 0.003 1 820 410 73 TRP C C 174.200 0.05 1 821 410 73 TRP CA C 54.632 0.001 1 822 410 73 TRP CB C 34.598 0.017 1 823 410 73 TRP CD1 C 127.375 0.054 1 824 410 73 TRP CE3 C 120.991 0.033 1 825 410 73 TRP CZ2 C 114.645 0.035 1 826 410 73 TRP CZ3 C 121.528 0.031 1 827 410 73 TRP CH2 C 123.666 0.038 1 828 410 73 TRP N N 121.973 0.034 1 829 410 73 TRP NE1 N 129.140 0.036 1 830 411 74 MET H H 7.922 0.003 1 831 411 74 MET HA H 4.902 0.016 1 832 411 74 MET HB2 H 2.046 0.01 2 833 411 74 MET HB3 H 1.647 0.003 2 834 411 74 MET HG2 H 2.295 0.01 2 835 411 74 MET HG3 H 2.484 0.003 2 836 411 74 MET HE H 1.640 0.01 1 837 411 74 MET CA C 51.776 0.05 1 838 411 74 MET CB C 34.623 0.012 1 839 411 74 MET CG C 30.959 0.008 1 840 411 74 MET CE C 15.591 0.001 1 841 411 74 MET N N 124.421 0.063 1 842 412 75 PRO HA H 3.412 0.006 1 843 412 75 PRO HB2 H 1.669 0.01 2 844 412 75 PRO HB3 H 1.576 0.008 2 845 412 75 PRO HG2 H 0.237 0.001 2 846 412 75 PRO HG3 H 0.774 0.005 2 847 412 75 PRO HD2 H 3.146 0.005 2 848 412 75 PRO HD3 H 1.003 0.01 2 849 412 75 PRO C C 175.790 0.05 1 850 412 75 PRO CA C 62.326 0.001 1 851 412 75 PRO CB C 32.664 0.003 1 852 412 75 PRO CG C 26.361 0.03 1 853 412 75 PRO CD C 47.912 0.021 1 854 413 76 ILE H H 8.181 0.003 1 855 413 76 ILE HA H 5.597 0.001 1 856 413 76 ILE HB H 1.963 0.005 1 857 413 76 ILE HG12 H 0.928 0.01 2 858 413 76 ILE HG13 H 1.929 0.01 2 859 413 76 ILE HG2 H 0.615 0.01 1 860 413 76 ILE HD1 H 0.150 0.006 1 861 413 76 ILE C C 174.455 0.05 1 862 413 76 ILE CA C 59.169 0.001 1 863 413 76 ILE CB C 38.812 0.05 1 864 413 76 ILE CG1 C 30.015 0.005 1 865 413 76 ILE CG2 C 16.589 0.001 1 866 413 76 ILE CD1 C 12.376 0.001 1 867 413 76 ILE N N 108.594 0.054 1 868 414 77 ASP H H 7.533 0.007 1 869 414 77 ASP HA H 4.689 0.004 1 870 414 77 ASP HB2 H 2.477 0.018 2 871 414 77 ASP HB3 H 3.196 0.005 2 872 414 77 ASP C C 178.000 0.05 1 873 414 77 ASP CA C 52.627 0.05 1 874 414 77 ASP CB C 43.801 0.001 1 875 414 77 ASP N N 122.267 0.068 1 876 415 78 TRP H H 8.561 0.01 1 877 415 78 TRP HA H 5.159 0.012 1 878 415 78 TRP HB2 H 3.110 0.005 2 879 415 78 TRP HB3 H 3.503 0.004 2 880 415 78 TRP HD1 H 6.945 0.003 1 881 415 78 TRP HE1 H 8.738 0.004 1 882 415 78 TRP HE3 H 7.450 0.006 1 883 415 78 TRP HZ2 H 6.871 0.012 1 884 415 78 TRP HZ3 H 6.672 0.01 1 885 415 78 TRP HH2 H 6.871 0.009 1 886 415 78 TRP C C 176.736 0.05 1 887 415 78 TRP CA C 58.148 0.001 1 888 415 78 TRP CB C 28.305 0.05 1 889 415 78 TRP CD1 C 126.538 0.044 1 890 415 78 TRP CE3 C 120.170 0.049 1 891 415 78 TRP CZ2 C 114.134 0.117 1 892 415 78 TRP CZ3 C 121.633 0.08 1 893 415 78 TRP CH2 C 123.907 0.084 1 894 415 78 TRP N N 119.605 0.001 1 895 415 78 TRP NE1 N 127.907 0.007 1 896 416 79 THR H H 8.517 0.004 1 897 416 79 THR HA H 4.680 0.01 1 898 416 79 THR HB H 4.457 0.01 1 899 416 79 THR HG2 H 1.092 0.003 1 900 416 79 THR C C 174.961 0.05 1 901 416 79 THR CA C 62.055 0.05 1 902 416 79 THR CB C 70.239 0.001 1 903 416 79 THR CG2 C 20.815 0.001 1 904 416 79 THR N N 110.971 0.043 1 905 417 80 GLY H H 7.911 0.003 1 906 417 80 GLY HA2 H 3.833 0.007 2 907 417 80 GLY HA3 H 4.670 0.006 2 908 417 80 GLY C C 174.488 0.05 1 909 417 80 GLY CA C 45.090 0.017 1 910 417 80 GLY N N 109.569 0.046 1 911 418 81 VAL H H 8.698 0.003 1 912 418 81 VAL HA H 4.292 0.002 1 913 418 81 VAL HB H 1.752 0.011 1 914 418 81 VAL HG1 H 0.661 0.008 2 915 418 81 VAL HG2 H 0.778 0.007 2 916 418 81 VAL C C 176.506 0.05 1 917 418 81 VAL CA C 63.653 0.05 1 918 418 81 VAL CB C 31.653 0.001 1 919 418 81 VAL CG1 C 21.401 0.05 2 920 418 81 VAL CG2 C 22.156 0.05 2 921 418 81 VAL N N 122.853 0.023 1 922 419 82 GLY H H 7.708 0.003 1 923 419 82 GLY HA2 H 3.941 0.004 2 924 419 82 GLY HA3 H 4.041 0.012 2 925 419 82 GLY C C 170.056 0.05 1 926 419 82 GLY CA C 46.448 0.001 1 927 419 82 GLY N N 115.891 0.034 1 928 420 83 ILE H H 8.296 0.004 1 929 420 83 ILE HA H 4.644 0.004 1 930 420 83 ILE HB H 1.461 0.01 1 931 420 83 ILE HG12 H 1.462 0.003 2 932 420 83 ILE HG13 H 0.703 0.01 2 933 420 83 ILE HG2 H 0.729 0.012 1 934 420 83 ILE HD1 H 0.657 0.001 1 935 420 83 ILE C C 174.370 0.05 1 936 420 83 ILE CA C 60.657 0.05 1 937 420 83 ILE CB C 41.356 0.001 1 938 420 83 ILE CG1 C 28.247 0.001 1 939 420 83 ILE CG2 C 18.444 0.001 1 940 420 83 ILE CD1 C 13.877 0.001 1 941 420 83 ILE N N 123.120 0.041 1 942 421 84 HIS H H 8.057 0.004 1 943 421 84 HIS HA H 5.654 0.006 1 944 421 84 HIS HB2 H 3.928 0.007 2 945 421 84 HIS HB3 H 3.716 0.013 2 946 421 84 HIS HD1 H 11.753 0.008 1 947 421 84 HIS HD2 H 6.918 0.004 1 948 421 84 HIS HE1 H 7.967 0.018 1 949 421 84 HIS C C 173.582 0.05 1 950 421 84 HIS CA C 55.585 0.001 1 951 421 84 HIS CB C 33.491 0.001 1 952 421 84 HIS CD2 C 128.534 0.043 1 953 421 84 HIS CE1 C 138.259 0.038 1 954 421 84 HIS N N 119.754 0.026 1 955 421 84 HIS ND1 N 172.476 0.05 1 956 422 85 ASP H H 10.375 0.003 1 957 422 85 ASP HA H 5.145 0.005 1 958 422 85 ASP HB2 H 2.696 0.013 2 959 422 85 ASP HB3 H 2.380 0.009 2 960 422 85 ASP C C 178.860 0.05 1 961 422 85 ASP CA C 52.179 0.05 1 962 422 85 ASP CB C 42.145 0.001 1 963 422 85 ASP N N 115.879 0.029 1 964 423 86 SER H H 8.076 0.005 1 965 423 86 SER HA H 3.628 0.005 1 966 423 86 SER HB2 H 2.427 0.006 2 967 423 86 SER HB3 H 2.203 0.002 2 968 423 86 SER C C 175.439 0.05 1 969 423 86 SER CA C 52.994 0.001 1 970 423 86 SER CB C 64.131 0.009 1 971 423 86 SER N N 113.072 0.033 1 972 424 87 ASP H H 9.731 0.003 1 973 424 87 ASP HA H 4.205 0.003 1 974 424 87 ASP HB2 H 2.957 0.002 2 975 424 87 ASP HB3 H 2.724 0.004 2 976 424 87 ASP C C 175.922 0.05 1 977 424 87 ASP CA C 56.514 0.001 1 978 424 87 ASP CB C 40.233 0.001 1 979 424 87 ASP N N 126.833 0.021 1 980 425 88 TRP H H 7.015 0.004 1 981 425 88 TRP HA H 4.656 0.004 1 982 425 88 TRP HB2 H 3.468 0.009 2 983 425 88 TRP HB3 H 3.343 0.006 2 984 425 88 TRP HD1 H 7.047 0.006 1 985 425 88 TRP HE1 H 10.889 0.002 1 986 425 88 TRP HE3 H 8.017 0.003 1 987 425 88 TRP HZ2 H 7.923 0.016 1 988 425 88 TRP HZ3 H 7.521 0.007 1 989 425 88 TRP HH2 H 7.054 0.004 1 990 425 88 TRP C C 175.924 0.05 1 991 425 88 TRP CA C 58.219 0.05 1 992 425 88 TRP CB C 28.015 0.001 1 993 425 88 TRP CD1 C 127.072 0.049 1 994 425 88 TRP CE3 C 120.708 0.055 1 995 425 88 TRP CZ2 C 114.526 0.057 1 996 425 88 TRP CZ3 C 123.633 0.038 1 997 425 88 TRP CH2 C 124.887 0.046 1 998 425 88 TRP N N 113.498 0.043 1 999 425 88 TRP NE1 N 132.349 0.087 1 1000 426 89 GLN H H 7.143 0.001 1 1001 426 89 GLN HA H 5.205 0.01 1 1002 426 89 GLN HB2 H 1.624 0.011 2 1003 426 89 GLN HB3 H 1.162 0.008 2 1004 426 89 GLN HE21 H 7.250 0.003 1 1005 426 89 GLN HE22 H 7.605 0.001 1 1006 426 89 GLN CA C 52.051 0.001 1 1007 426 89 GLN CB C 27.213 0.005 1 1008 426 89 GLN CD C 181.117 0.05 1 1009 426 89 GLN N N 122.718 0.021 1 1010 426 89 GLN NE2 N 110.219 0.081 1 1011 427 90 PRO HA H 4.496 0.005 1 1012 427 90 PRO HB2 H 2.305 0.01 2 1013 427 90 PRO HB3 H 1.998 0.007 2 1014 427 90 PRO HG2 H 1.950 0.01 2 1015 427 90 PRO HG3 H 2.079 0.002 2 1016 427 90 PRO HD2 H 4.004 0.006 2 1017 427 90 PRO HD3 H 4.106 0.006 2 1018 427 90 PRO C C 176.672 0.05 1 1019 427 90 PRO CA C 63.512 0.001 1 1020 427 90 PRO CB C 32.552 0.05 1 1021 427 90 PRO CG C 26.849 0.006 1 1022 427 90 PRO CD C 51.205 0.001 1 1023 428 91 GLU H H 7.016 0.002 1 1024 428 91 GLU HA H 4.538 0.01 1 1025 428 91 GLU HB2 H 1.964 0.005 2 1026 428 91 GLU HB3 H 1.643 0.006 2 1027 428 91 GLU HG2 H 2.222 0.002 2 1028 428 91 GLU HG3 H 2.134 0.001 2 1029 428 91 GLU C C 172.786 0.05 1 1030 428 91 GLU CA C 54.774 0.05 1 1031 428 91 GLU CB C 34.623 0.002 1 1032 428 91 GLU CG C 36.614 0.004 1 1033 428 91 GLU N N 115.825 0.025 1 1034 429 92 TYR H H 8.626 0.003 1 1035 429 92 TYR HA H 4.438 0.01 1 1036 429 92 TYR HB2 H 2.321 0.002 2 1037 429 92 TYR HB3 H 2.570 0.006 2 1038 429 92 TYR HD1 H 6.758 0.002 3 1039 429 92 TYR HD2 H 6.758 0.002 3 1040 429 92 TYR HE1 H 6.344 0.005 3 1041 429 92 TYR HE2 H 6.344 0.005 3 1042 429 92 TYR C C 175.109 0.05 1 1043 429 92 TYR CA C 56.464 0.05 1 1044 429 92 TYR CB C 43.258 0.004 1 1045 429 92 TYR CD1 C 132.772 0.029 3 1046 429 92 TYR CD2 C 132.772 0.029 3 1047 429 92 TYR CE1 C 117.773 0.05 3 1048 429 92 TYR CE2 C 117.773 0.05 3 1049 429 92 TYR N N 117.998 0.025 1 1050 430 93 GLY H H 7.991 0.003 1 1051 430 93 GLY HA2 H 4.497 0.01 2 1052 430 93 GLY HA3 H 4.402 0.006 2 1053 430 93 GLY C C 174.551 0.05 1 1054 430 93 GLY CA C 44.573 0.001 1 1055 430 93 GLY N N 106.551 0.039 1 1056 431 94 GLY H H 8.640 0.002 1 1057 431 94 GLY HA2 H 3.868 0.006 2 1058 431 94 GLY HA3 H 3.977 0.001 2 1059 431 94 GLY C C 173.887 0.05 1 1060 431 94 GLY CA C 47.350 0.01 1 1061 431 94 GLY N N 108.252 0.029 1 1062 432 95 ASP H H 8.531 0.003 1 1063 432 95 ASP HA H 5.161 0.005 1 1064 432 95 ASP HB2 H 2.721 0.006 2 1065 432 95 ASP HB3 H 2.597 0.008 2 1066 432 95 ASP C C 178.799 0.05 1 1067 432 95 ASP CA C 52.487 0.05 1 1068 432 95 ASP CB C 40.706 0.011 1 1069 432 95 ASP N N 123.572 0.038 1 1070 433 96 LEU H H 7.925 0.005 1 1071 433 96 LEU HA H 3.873 0.002 1 1072 433 96 LEU HB2 H 1.130 0.01 2 1073 433 96 LEU HB3 H 2.099 0.003 2 1074 433 96 LEU HG H 1.723 0.005 1 1075 433 96 LEU HD1 H 0.622 0.004 2 1076 433 96 LEU HD2 H 0.719 0.008 2 1077 433 96 LEU C C 178.802 0.05 1 1078 433 96 LEU CA C 58.363 0.002 1 1079 433 96 LEU CB C 40.678 0.006 1 1080 433 96 LEU CG C 27.111 0.001 1 1081 433 96 LEU CD1 C 25.902 0.018 2 1082 433 96 LEU CD2 C 22.342 0.001 2 1083 433 96 LEU N N 123.839 0.035 1 1084 434 97 TRP H H 9.595 0.005 1 1085 434 97 TRP HA H 3.734 0.004 1 1086 434 97 TRP HB2 H 3.209 0.007 2 1087 434 97 TRP HB3 H 3.089 0.009 2 1088 434 97 TRP HD1 H 7.450 0.003 1 1089 434 97 TRP HE1 H 10.664 0.003 1 1090 434 97 TRP HE3 H 7.981 0.006 1 1091 434 97 TRP HZ2 H 7.457 0.007 1 1092 434 97 TRP HZ3 H 6.859 0.003 1 1093 434 97 TRP HH2 H 7.204 0.008 1 1094 434 97 TRP C C 176.095 0.05 1 1095 434 97 TRP CA C 58.348 0.001 1 1096 434 97 TRP CB C 26.530 0.009 1 1097 434 97 TRP CD1 C 126.600 0.053 1 1098 434 97 TRP CE3 C 121.751 0.054 1 1099 434 97 TRP CZ2 C 114.197 0.03 1 1100 434 97 TRP CZ3 C 121.732 0.053 1 1101 434 97 TRP CH2 C 124.044 0.045 1 1102 434 97 TRP N N 121.171 0.04 1 1103 434 97 TRP NE1 N 129.128 0.021 1 1104 435 98 LYS H H 6.514 0.005 1 1105 435 98 LYS HA H 3.083 0.005 1 1106 435 98 LYS HB2 H 1.434 0.005 2 1107 435 98 LYS HB3 H 1.408 0.01 2 1108 435 98 LYS HG2 H -0.177 0.004 2 1109 435 98 LYS HG3 H -0.331 0.01 2 1110 435 98 LYS HD2 H 1.264 0.006 2 1111 435 98 LYS HD3 H 1.245 0.004 2 1112 435 98 LYS HE2 H 2.737 0.008 2 1113 435 98 LYS HE3 H 2.743 0.01 2 1114 435 98 LYS C C 177.639 0.05 1 1115 435 98 LYS CA C 59.539 0.001 1 1116 435 98 LYS CB C 32.306 0.05 1 1117 435 98 LYS CG C 24.960 0.05 1 1118 435 98 LYS CD C 29.543 0.002 1 1119 435 98 LYS CE C 42.181 0.05 1 1120 435 98 LYS N N 116.894 0.022 1 1121 436 99 THR H H 7.389 0.004 1 1122 436 99 THR HA H 4.480 0.002 1 1123 436 99 THR HB H 4.159 0.01 1 1124 436 99 THR HG2 H 1.080 0.002 1 1125 436 99 THR C C 175.955 0.05 1 1126 436 99 THR CA C 61.779 0.05 1 1127 436 99 THR CB C 70.789 0.001 1 1128 436 99 THR CG2 C 21.948 0.05 1 1129 436 99 THR N N 104.530 0.04 1 1130 437 100 ARG H H 8.889 0.002 1 1131 437 100 ARG HA H 4.784 0.005 1 1132 437 100 ARG HB2 H 2.291 0.005 2 1133 437 100 ARG HB3 H 1.487 0.01 2 1134 437 100 ARG HG2 H 1.640 0.009 2 1135 437 100 ARG HG3 H 1.667 0.01 2 1136 437 100 ARG HD2 H 3.226 0.01 2 1137 437 100 ARG HD3 H 3.106 0.01 2 1138 437 100 ARG HE H 7.194 0.01 1 1139 437 100 ARG C C 176.220 0.05 1 1140 437 100 ARG CA C 54.852 0.05 1 1141 437 100 ARG CB C 30.962 0.012 1 1142 437 100 ARG CG C 26.256 0.05 1 1143 437 100 ARG CD C 44.413 0.002 1 1144 437 100 ARG CZ C 159.590 0.05 1 1145 437 100 ARG N N 121.650 0.022 1 1146 437 100 ARG NE N 85.168 0.008 1 1147 438 101 GLY H H 7.180 0.002 1 1148 438 101 GLY HA2 H 4.236 0.01 2 1149 438 101 GLY HA3 H 4.331 0.01 2 1150 438 101 GLY C C 173.359 0.05 1 1151 438 101 GLY CA C 46.236 0.003 1 1152 438 101 GLY N N 104.767 0.021 1 1153 439 102 SER H H 8.488 0.003 1 1154 439 102 SER HA H 4.635 0.002 1 1155 439 102 SER HB2 H 4.955 0.01 2 1156 439 102 SER HB3 H 3.773 0.01 2 1157 439 102 SER C C 174.762 0.05 1 1158 439 102 SER CA C 57.551 0.05 1 1159 439 102 SER CB C 66.113 0.004 1 1160 439 102 SER N N 117.888 0.027 1 1161 440 103 HIS H H 8.944 0.005 1 1162 440 103 HIS HA H 5.111 0.009 1 1163 440 103 HIS HB2 H 3.369 0.008 2 1164 440 103 HIS HB3 H 3.689 0.001 2 1165 440 103 HIS HD2 H 7.210 0.007 1 1166 440 103 HIS HE1 H 7.786 0.019 1 1167 440 103 HIS C C 174.610 0.05 1 1168 440 103 HIS CA C 57.076 0.001 1 1169 440 103 HIS CB C 27.135 0.05 1 1170 440 103 HIS CD2 C 119.005 0.05 1 1171 440 103 HIS CE1 C 136.215 0.038 1 1172 440 103 HIS N N 115.438 0.062 1 1173 440 103 HIS ND1 N 190.755 0.05 1 1174 440 103 HIS NE2 N 171.068 0.003 1 1175 441 104 GLY H H 8.805 0.003 1 1176 441 104 GLY HA2 H 4.633 0.004 2 1177 441 104 GLY HA3 H 3.228 0.005 2 1178 441 104 GLY C C 175.350 0.05 1 1179 441 104 GLY CA C 45.631 0.016 1 1180 441 104 GLY N N 108.650 0.039 1 1181 442 105 CYS H H 9.110 0.005 1 1182 442 105 CYS HA H 4.691 0.011 1 1183 442 105 CYS HB2 H 2.934 0.01 1 1184 442 105 CYS HB3 H 3.488 0.004 1 1185 442 105 CYS C C 174.482 0.05 1 1186 442 105 CYS CA C 62.434 0.026 1 1187 442 105 CYS CB C 29.908 0.011 1 1188 442 105 CYS N N 119.002 0.023 1 1189 443 106 ILE H H 8.708 0.003 1 1190 443 106 ILE HA H 3.806 0.007 1 1191 443 106 ILE HB H 1.720 0.001 1 1192 443 106 ILE HG12 H 0.897 0.01 2 1193 443 106 ILE HG13 H 1.343 0.006 2 1194 443 106 ILE HG2 H 0.659 0.01 1 1195 443 106 ILE HD1 H 0.624 0.01 1 1196 443 106 ILE C C 174.544 0.05 1 1197 443 106 ILE CA C 61.372 0.001 1 1198 443 106 ILE CB C 37.836 0.001 1 1199 443 106 ILE CG1 C 28.144 0.001 1 1200 443 106 ILE CG2 C 18.392 0.001 1 1201 443 106 ILE CD1 C 13.558 0.05 1 1202 443 106 ILE N N 121.414 0.04 1 1203 444 107 ASN H H 8.988 0.003 1 1204 444 107 ASN HA H 4.007 0.01 1 1205 444 107 ASN HB3 H 3.435 0.003 1 1206 444 107 ASN C C 173.130 0.05 1 1207 444 107 ASN CA C 53.762 0.05 1 1208 444 107 ASN CB C 37.683 0.001 1 1209 444 107 ASN N N 127.484 0.04 1 1210 445 108 THR H H 8.195 0.006 1 1211 445 108 THR HA H 4.418 0.001 1 1212 445 108 THR HB H 3.415 0.001 1 1213 445 108 THR HG2 H 0.777 0.007 1 1214 445 108 THR CA C 59.948 0.001 1 1215 445 108 THR CB C 70.983 0.001 1 1216 445 108 THR CG2 C 20.521 0.05 1 1217 445 108 THR N N 120.607 0.036 1 1218 446 109 PRO HA H 4.442 0.01 1 1219 446 109 PRO HB2 H 2.015 0.001 2 1220 446 109 PRO HB3 H 1.335 0.007 2 1221 446 109 PRO HG2 H -0.097 0.004 2 1222 446 109 PRO HG3 H 1.385 0.01 2 1223 446 109 PRO HD2 H 3.057 0.01 2 1224 446 109 PRO HD3 H 2.950 0.01 2 1225 446 109 PRO CA C 60.874 0.001 1 1226 446 109 PRO CB C 31.279 0.009 1 1227 446 109 PRO CG C 26.129 0.004 1 1228 446 109 PRO CD C 51.543 0.004 1 1229 447 110 PRO HA H 3.974 0.01 1 1230 447 110 PRO HB2 H 2.648 0.01 2 1231 447 110 PRO HB3 H 2.119 0.01 2 1232 447 110 PRO HG2 H 2.366 0.01 2 1233 447 110 PRO HG3 H 1.812 0.004 2 1234 447 110 PRO HD2 H 3.926 0.01 2 1235 447 110 PRO HD3 H 3.832 0.01 2 1236 447 110 PRO C C 178.722 0.05 1 1237 447 110 PRO CA C 66.902 0.001 1 1238 447 110 PRO CB C 32.807 0.005 1 1239 447 110 PRO CG C 27.734 0.001 1 1240 447 110 PRO CD C 50.795 0.001 1 1241 448 111 SER H H 8.928 0.005 1 1242 448 111 SER HA H 3.889 0.01 1 1243 448 111 SER HB2 H 4.114 0.01 2 1244 448 111 SER HB3 H 3.884 0.004 2 1245 448 111 SER C C 176.781 0.05 1 1246 448 111 SER CA C 61.820 0.001 1 1247 448 111 SER CB C 61.560 0.001 1 1248 448 111 SER N N 112.976 0.039 1 1249 449 112 VAL H H 6.709 0.002 1 1250 449 112 VAL HA H 3.834 0.01 1 1251 449 112 VAL HB H 1.759 0.01 1 1252 449 112 VAL HG1 H 0.665 0.001 2 1253 449 112 VAL HG2 H 0.874 0.008 2 1254 449 112 VAL C C 177.457 0.05 1 1255 449 112 VAL CA C 64.300 0.001 1 1256 449 112 VAL CB C 31.823 0.05 1 1257 449 112 VAL CG1 C 20.878 0.001 2 1258 449 112 VAL CG2 C 21.396 0.05 2 1259 449 112 VAL N N 122.706 0.028 1 1260 450 113 MET H H 8.605 0.003 1 1261 450 113 MET HA H 4.091 0.006 1 1262 450 113 MET HB2 H 1.376 0.004 2 1263 450 113 MET HB3 H 2.170 0.003 2 1264 450 113 MET HG2 H 3.548 0.014 2 1265 450 113 MET HG3 H 2.153 0.001 2 1266 450 113 MET HE H 2.084 0.001 1 1267 450 113 MET C C 176.814 0.05 1 1268 450 113 MET CA C 56.864 0.001 1 1269 450 113 MET CB C 31.278 0.001 1 1270 450 113 MET CG C 33.646 0.013 1 1271 450 113 MET CE C 19.997 0.001 1 1272 450 113 MET N N 119.642 0.026 1 1273 451 114 LYS H H 7.506 0.002 1 1274 451 114 LYS HA H 2.789 0.008 1 1275 451 114 LYS HB2 H 1.770 0.001 2 1276 451 114 LYS HB3 H 1.744 0.001 2 1277 451 114 LYS HG2 H 1.317 0.012 2 1278 451 114 LYS HG3 H 1.141 0.007 2 1279 451 114 LYS HD2 H 1.712 0.01 2 1280 451 114 LYS HD3 H 1.688 0.01 2 1281 451 114 LYS HE2 H 3.015 0.01 2 1282 451 114 LYS HE3 H 2.987 0.01 2 1283 451 114 LYS C C 178.363 0.05 1 1284 451 114 LYS CA C 59.797 0.001 1 1285 451 114 LYS CB C 32.606 0.003 1 1286 451 114 LYS CG C 24.417 0.008 1 1287 451 114 LYS CD C 29.736 0.003 1 1288 451 114 LYS CE C 42.190 0.05 1 1289 451 114 LYS N N 117.235 0.022 1 1290 452 115 GLU H H 6.758 0.003 1 1291 452 115 GLU HA H 3.946 0.008 1 1292 452 115 GLU HB2 H 2.004 0.001 2 1293 452 115 GLU HB3 H 2.016 0.01 2 1294 452 115 GLU HG2 H 2.347 0.004 2 1295 452 115 GLU HG3 H 2.194 0.006 2 1296 452 115 GLU C C 179.057 0.05 1 1297 452 115 GLU CA C 58.502 0.001 1 1298 452 115 GLU CB C 29.562 0.001 1 1299 452 115 GLU CG C 35.985 0.002 1 1300 452 115 GLU N N 117.962 0.027 1 1301 453 116 LEU H H 8.667 0.002 1 1302 453 116 LEU HA H 3.570 0.006 1 1303 453 116 LEU HB2 H 1.773 0.005 2 1304 453 116 LEU HB3 H 1.226 0.009 2 1305 453 116 LEU HG H 1.144 0.01 1 1306 453 116 LEU HD1 H 0.378 0.006 2 1307 453 116 LEU HD2 H 0.617 0.002 2 1308 453 116 LEU C C 177.695 0.05 1 1309 453 116 LEU CA C 57.870 0.001 1 1310 453 116 LEU CB C 42.494 0.003 1 1311 453 116 LEU CG C 26.467 0.001 1 1312 453 116 LEU CD1 C 24.091 0.001 2 1313 453 116 LEU CD2 C 26.043 0.004 2 1314 453 116 LEU N N 121.094 0.019 1 1315 454 117 PHE H H 8.858 0.002 1 1316 454 117 PHE HA H 3.783 0.003 1 1317 454 117 PHE HB2 H 2.569 0.003 2 1318 454 117 PHE HB3 H 2.435 0.003 2 1319 454 117 PHE HD1 H 6.956 0.007 3 1320 454 117 PHE HD2 H 6.956 0.007 3 1321 454 117 PHE HE1 H 7.402 0.007 3 1322 454 117 PHE HE2 H 7.402 0.007 3 1323 454 117 PHE HZ H 7.132 0.004 1 1324 454 117 PHE C C 176.234 0.05 1 1325 454 117 PHE CA C 61.055 0.001 1 1326 454 117 PHE CB C 39.989 0.001 1 1327 454 117 PHE CD1 C 132.932 0.081 3 1328 454 117 PHE CD2 C 132.932 0.081 3 1329 454 117 PHE CE1 C 131.254 0.072 3 1330 454 117 PHE CE2 C 131.254 0.072 3 1331 454 117 PHE CZ C 131.010 0.006 1 1332 454 117 PHE N N 117.993 0.021 1 1333 455 118 GLY H H 7.183 0.003 1 1334 455 118 GLY HA2 H 3.927 0.005 2 1335 455 118 GLY HA3 H 3.804 0.006 2 1336 455 118 GLY C C 174.904 0.05 1 1337 455 118 GLY CA C 46.265 0.005 1 1338 455 118 GLY N N 99.794 0.042 1 1339 456 119 MET H H 7.343 0.003 1 1340 456 119 MET HA H 4.454 0.004 1 1341 456 119 MET HB2 H 1.987 0.01 2 1342 456 119 MET HB3 H 2.135 0.01 2 1343 456 119 MET HG2 H 2.709 0.003 2 1344 456 119 MET HG3 H 2.555 0.005 2 1345 456 119 MET HE H 2.076 0.01 1 1346 456 119 MET C C 176.235 0.05 1 1347 456 119 MET CA C 56.993 0.001 1 1348 456 119 MET CB C 35.809 0.002 1 1349 456 119 MET CG C 31.652 0.001 1 1350 456 119 MET CE C 17.208 0.05 1 1351 456 119 MET N N 116.122 0.03 1 1352 457 120 VAL H H 7.302 0.001 1 1353 457 120 VAL HA H 3.651 0.007 1 1354 457 120 VAL HB H 1.448 0.007 1 1355 457 120 VAL HG1 H 0.158 0.007 2 1356 457 120 VAL HG2 H 0.582 0.002 2 1357 457 120 VAL C C 174.711 0.05 1 1358 457 120 VAL CA C 63.098 0.001 1 1359 457 120 VAL CB C 32.594 0.05 1 1360 457 120 VAL CG1 C 23.204 0.001 2 1361 457 120 VAL CG2 C 21.729 0.05 2 1362 457 120 VAL N N 120.414 0.023 1 1363 458 121 GLU H H 8.104 0.002 1 1364 458 121 GLU HA H 4.410 0.004 1 1365 458 121 GLU HB2 H 2.066 0.003 2 1366 458 121 GLU HB3 H 1.731 0.005 2 1367 458 121 GLU HG2 H 2.392 0.002 2 1368 458 121 GLU HG3 H 2.246 0.004 2 1369 458 121 GLU C C 178.582 0.05 1 1370 458 121 GLU CA C 54.313 0.001 1 1371 458 121 GLU CB C 31.391 0.003 1 1372 458 121 GLU CG C 36.168 0.05 1 1373 458 121 GLU N N 124.770 0.023 1 1374 459 122 LYS H H 9.204 0.003 1 1375 459 122 LYS HA H 3.684 0.005 1 1376 459 122 LYS HB2 H 1.690 0.004 2 1377 459 122 LYS HB3 H 1.699 0.002 2 1378 459 122 LYS HG2 H 1.375 0.006 2 1379 459 122 LYS HG3 H 1.057 0.004 2 1380 459 122 LYS HD2 H 1.832 0.01 2 1381 459 122 LYS HD3 H 1.808 0.01 2 1382 459 122 LYS HE2 H 3.051 0.003 2 1383 459 122 LYS HE3 H 3.129 0.01 2 1384 459 122 LYS C C 176.362 0.05 1 1385 459 122 LYS CA C 59.354 0.002 1 1386 459 122 LYS CB C 31.930 0.002 1 1387 459 122 LYS CG C 26.106 0.002 1 1388 459 122 LYS CD C 29.777 0.05 1 1389 459 122 LYS CE C 41.812 0.002 1 1390 459 122 LYS N N 124.945 0.047 1 1391 460 123 GLY H H 9.545 0.002 1 1392 460 123 GLY HA2 H 4.330 0.003 2 1393 460 123 GLY HA3 H 3.349 0.001 2 1394 460 123 GLY C C 174.103 0.05 1 1395 460 123 GLY CA C 44.403 0.014 1 1396 460 123 GLY N N 112.802 0.047 1 1397 461 124 THR H H 7.409 0.002 1 1398 461 124 THR HA H 4.453 0.007 1 1399 461 124 THR HB H 3.797 0.005 1 1400 461 124 THR HG2 H 1.566 0.01 1 1401 461 124 THR CA C 63.020 0.05 1 1402 461 124 THR CB C 70.857 0.001 1 1403 461 124 THR CG2 C 20.886 0.001 1 1404 461 124 THR N N 118.675 0.026 1 1405 462 125 PRO HA H 4.491 0.01 1 1406 462 125 PRO HB2 H 2.339 0.001 2 1407 462 125 PRO HB3 H 1.930 0.007 2 1408 462 125 PRO HG2 H 2.166 0.003 2 1409 462 125 PRO HG3 H 2.357 0.001 2 1410 462 125 PRO HD2 H 4.462 0.004 2 1411 462 125 PRO HD3 H 4.312 0.004 2 1412 462 125 PRO C C 175.068 0.05 1 1413 462 125 PRO CA C 62.969 0.05 1 1414 462 125 PRO CB C 33.168 0.001 1 1415 462 125 PRO CG C 28.182 0.005 1 1416 462 125 PRO CD C 52.394 0.01 1 1417 463 126 VAL H H 8.524 0.002 1 1418 463 126 VAL HA H 4.937 0.002 1 1419 463 126 VAL HB H 1.792 0.008 1 1420 463 126 VAL HG1 H 0.868 0.001 2 1421 463 126 VAL HG2 H 0.688 0.005 2 1422 463 126 VAL C C 173.530 0.05 1 1423 463 126 VAL CA C 60.660 0.05 1 1424 463 126 VAL CB C 34.715 0.001 1 1425 463 126 VAL CG1 C 21.502 0.001 2 1426 463 126 VAL CG2 C 20.786 0.001 2 1427 463 126 VAL N N 122.246 0.046 1 1428 464 127 LEU H H 9.570 0.002 1 1429 464 127 LEU HA H 5.060 0.007 1 1430 464 127 LEU HB2 H 1.879 0.001 2 1431 464 127 LEU HB3 H 1.856 0.006 2 1432 464 127 LEU HG H 1.759 0.004 1 1433 464 127 LEU HD1 H 0.830 0.006 2 1434 464 127 LEU HD2 H 0.840 0.009 2 1435 464 127 LEU C C 174.736 0.05 1 1436 464 127 LEU CA C 54.247 0.001 1 1437 464 127 LEU CB C 43.218 0.002 1 1438 464 127 LEU CG C 28.728 0.001 1 1439 464 127 LEU CD1 C 24.712 0.05 2 1440 464 127 LEU CD2 C 25.691 0.001 2 1441 464 127 LEU N N 130.062 0.021 1 1442 465 128 VAL H H 9.120 0.002 1 1443 465 128 VAL HA H 5.054 0.008 1 1444 465 128 VAL HB H 2.460 0.007 1 1445 465 128 VAL HG1 H 0.810 0.01 2 1446 465 128 VAL HG2 H 0.833 0.008 2 1447 465 128 VAL C C 174.964 0.05 1 1448 465 128 VAL CA C 61.133 0.001 1 1449 465 128 VAL CB C 33.557 0.002 1 1450 465 128 VAL CG1 C 20.474 0.05 2 1451 465 128 VAL CG2 C 22.285 0.001 2 1452 465 128 VAL N N 125.492 0.027 1 1453 466 129 PHE H H 8.828 0.004 1 1454 466 129 PHE HA H 4.817 0.007 1 1455 466 129 PHE HB2 H 3.196 0.003 2 1456 466 129 PHE HB3 H 2.985 0.004 2 1457 466 129 PHE HD1 H 7.181 0.003 3 1458 466 129 PHE HD2 H 7.181 0.003 3 1459 466 129 PHE HE1 H 7.257 0.002 3 1460 466 129 PHE HE2 H 7.257 0.002 3 1461 466 129 PHE HZ H 7.242 0.002 1 1462 466 129 PHE CA C 58.003 0.05 1 1463 466 129 PHE CB C 41.710 0.003 1 1464 466 129 PHE CD1 C 132.777 0.029 3 1465 466 129 PHE CD2 C 132.777 0.029 3 1466 466 129 PHE CE1 C 130.685 0.064 3 1467 466 129 PHE CE2 C 130.685 0.064 3 1468 466 129 PHE CZ C 129.062 0.041 1 1469 466 129 PHE N N 131.599 0.044 1 stop_ save_