data_16596 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; First PBZ domain of human APLF protein ; _BMRB_accession_number 16596 _BMRB_flat_file_name bmr16596.str _Entry_type original _Submission_date 2009-11-04 _Accession_date 2009-11-04 _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 Neuhaus David . . 2 Eustermann Sebastian . . 3 Brockmann Christoph . . 4 Yang Ji-Chun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 508 "13C chemical shifts" 288 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-04-15 update BMRB 'add related PDB ID' 2010-03-01 update BMRB 'completed entry citation' 2010-01-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of the two PBZ domains from human APLF and their interaction with poly(ADP-ribose).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20098424 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eustermann Sebastian . . 2 Brockmann Christoph . . 3 Mehrotra 'Pawan Vinod' . . 4 Yang Ji-Chun . . 5 Loakes David . . 6 West Stephen C. . 7 Ahel Ivan . . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural and molecular biology' _Journal_volume 17 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 241 _Page_last 243 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name APLF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label APLF_363-451 $APLF_363-451 'ZINC ION, 1' $ZN 'ZINC ION, 2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_APLF_363-451 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common APLF_363-451 _Molecular_mass 5952.459 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GPLGSGSEGNKVKRTSCMYG ANCYRKNPVHFQHFSHPGDS DYGGVQIVGQDETDDRPECP YGPSCYRKNPQHKIEYRHNT LPVRNVLDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 363 GLY 2 364 PRO 3 365 LEU 4 366 GLY 5 367 SER 6 368 GLY 7 369 SER 8 370 GLU 9 371 GLY 10 372 ASN 11 373 LYS 12 374 VAL 13 375 LYS 14 376 ARG 15 377 THR 16 378 SER 17 379 CYS 18 380 MET 19 381 TYR 20 382 GLY 21 383 ALA 22 384 ASN 23 385 CYS 24 386 TYR 25 387 ARG 26 388 LYS 27 389 ASN 28 390 PRO 29 391 VAL 30 392 HIS 31 393 PHE 32 394 GLN 33 395 HIS 34 396 PHE 35 397 SER 36 398 HIS 37 399 PRO 38 400 GLY 39 401 ASP 40 402 SER 41 403 ASP 42 404 TYR 43 405 GLY 44 406 GLY 45 407 VAL 46 408 GLN 47 409 ILE 48 410 VAL 49 411 GLY 50 412 GLN 51 413 ASP 52 414 GLU 53 415 THR 54 416 ASP 55 417 ASP 56 418 ARG 57 419 PRO 58 420 GLU 59 421 CYS 60 422 PRO 61 423 TYR 62 424 GLY 63 425 PRO 64 426 SER 65 427 CYS 66 428 TYR 67 429 ARG 68 430 LYS 69 431 ASN 70 432 PRO 71 433 GLN 72 434 HIS 73 435 LYS 74 436 ILE 75 437 GLU 76 438 TYR 77 439 ARG 78 440 HIS 79 441 ASN 80 442 THR 81 443 LEU 82 444 PRO 83 445 VAL 84 446 ARG 85 447 ASN 86 448 VAL 87 449 LEU 88 450 ASP 89 451 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16744 APLF_Tandem_ZF 91.01 91 100.00 100.00 3.53e-53 PDB 2KQB "First Pbz Domain Of Human Aplf Protein" 100.00 89 100.00 100.00 9.56e-59 PDB 2KQC "Second Pbz Domain Of Human Aplf Protein" 100.00 89 100.00 100.00 9.56e-59 PDB 2KQD "First Pbz Domain Of Human Aplf Protein In Complex With Ribofuranosyladenosine" 100.00 89 100.00 100.00 9.56e-59 PDB 2KQE "Second Pbz Domain Of Human Aplf Protein In Complex With Ribofuranosyladenosine" 100.00 89 100.00 100.00 9.56e-59 PDB 2KUO "Structure And Identification Of Adp-Ribose Recognition Motif And Role In The Dna Damage Response" 91.01 91 100.00 100.00 3.53e-53 DBJ BAF83530 "unnamed protein product [Homo sapiens]" 94.38 510 100.00 100.00 5.81e-54 GB AAH41144 "Aprataxin and PNKP like factor [Homo sapiens]" 94.38 511 100.00 100.00 6.62e-54 GB AAY24113 "unknown [Homo sapiens]" 94.38 243 100.00 100.00 3.50e-56 GB ADZ15607 "aprataxin and PNKP like factor [synthetic construct]" 94.38 511 100.00 100.00 6.62e-54 GB AIC53375 "APLF, partial [synthetic construct]" 94.38 511 100.00 100.00 6.62e-54 GB EAW99871 "chromosome 2 open reading frame 13, isoform CRA_a [Homo sapiens]" 94.38 511 100.00 100.00 6.62e-54 REF NP_775816 "aprataxin and PNK-like factor [Homo sapiens]" 94.38 511 100.00 100.00 6.62e-54 REF XP_002799328 "PREDICTED: aprataxin and PNK-like factor-like [Macaca mulatta]" 94.38 476 97.62 98.81 1.96e-52 REF XP_003830966 "PREDICTED: aprataxin and PNK-like factor isoform X1 [Pan paniscus]" 94.38 511 100.00 100.00 5.00e-54 REF XP_004029419 "PREDICTED: aprataxin and PNK-like factor-like, partial [Gorilla gorilla gorilla]" 94.38 303 97.62 97.62 1.40e-54 REF XP_005575758 "PREDICTED: aprataxin and PNK-like factor isoform X1 [Macaca fascicularis]" 94.38 511 97.62 98.81 1.87e-52 SP Q8IW19 "RecName: Full=Aprataxin and PNK-like factor; AltName: Full=Apurinic-apyrimidinic endonuclease APLF; AltName: Full=PNK and APTX-" 94.38 511 100.00 100.00 6.62e-54 stop_ 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 Tue Jun 9 16:52:42 2009 ; 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 $APLF_363-451 Human 9606 Eukaryota Metazoa Homo sapiens 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 $APLF_363-451 'recombinant technology' . Escherichia coli . pGEX-6P-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium pyrophosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'zinc sulphate' 100 uM 'natural abundance' DTT 2 mM [U-2H] $APLF_363-451 0.5-0.6 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium pyrophosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'zinc sulphate' 100 uM 'natural abundance' DTT 2 mM [U-2H] $APLF_363-451 0.5-0.6 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPN_analysis _Saveframe_category software _Name CCPN_analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HMQC_long-range_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC long-range' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_full-width_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC full-width' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_filtered_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered' _Sample_label $sample_1 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HACAHB-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.4 . M pH 6.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC full-width' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCANH' '3D CBCA(CO)NH' '3D HBHANH' '3D HBHA(CO)NH' '3D H(C)CH-TOCSY' '3D (H)CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name APLF_363-451 _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 1 364 2 PRO HA H 4.519 0.020 1 2 364 2 PRO HB2 H 2.362 0.020 2 3 364 2 PRO HB3 H 1.992 0.020 2 4 364 2 PRO HD2 H 3.627 0.020 1 5 364 2 PRO HD3 H 3.627 0.020 1 6 364 2 PRO HG2 H 2.055 0.020 1 7 364 2 PRO HG3 H 2.055 0.020 1 8 364 2 PRO CA C 63.238 0.100 1 9 364 2 PRO CB C 32.338 0.100 1 10 364 2 PRO CD C 49.775 0.100 1 11 364 2 PRO CG C 27.009 0.100 1 12 365 3 LEU H H 8.557 0.020 1 13 365 3 LEU HA H 4.406 0.020 1 14 365 3 LEU HB2 H 1.645 0.020 1 15 365 3 LEU HB3 H 1.645 0.020 1 16 365 3 LEU HD1 H 0.972 0.020 2 17 365 3 LEU HD2 H 0.932 0.020 2 18 365 3 LEU HG H 1.715 0.020 1 19 365 3 LEU CA C 55.436 0.100 1 20 365 3 LEU CB C 42.304 0.100 1 21 365 3 LEU CD1 C 24.887 0.100 2 22 365 3 LEU CD2 C 23.544 0.100 2 23 365 3 LEU CG C 27.067 0.100 1 24 365 3 LEU N N 122.297 0.100 1 25 366 4 GLY H H 8.443 0.020 1 26 366 4 GLY HA2 H 4.040 0.020 2 27 366 4 GLY HA3 H 4.056 0.020 2 28 366 4 GLY CA C 45.361 0.100 1 29 366 4 GLY N N 110.040 0.100 1 30 367 5 SER H H 8.374 0.020 1 31 367 5 SER HA H 4.521 0.020 1 32 367 5 SER HB2 H 3.964 0.020 2 33 367 5 SER HB3 H 3.913 0.020 2 34 367 5 SER CA C 58.573 0.100 1 35 367 5 SER CB C 64.058 0.100 1 36 367 5 SER N N 116.007 0.100 1 37 368 6 GLY H H 8.639 0.020 1 38 368 6 GLY HA2 H 4.095 0.020 2 39 368 6 GLY HA3 H 4.067 0.020 2 40 368 6 GLY CA C 45.494 0.100 1 41 368 6 GLY N N 111.362 0.100 1 42 369 7 SER H H 8.313 0.020 1 43 369 7 SER HA H 4.516 0.020 1 44 369 7 SER HB2 H 3.959 0.020 2 45 369 7 SER HB3 H 3.911 0.020 2 46 369 7 SER CA C 58.583 0.100 1 47 369 7 SER CB C 63.973 0.100 1 48 369 7 SER N N 115.885 0.100 1 49 370 8 GLU H H 8.630 0.020 1 50 370 8 GLU HA H 4.330 0.020 1 51 370 8 GLU HB2 H 2.133 0.020 2 52 370 8 GLU HB3 H 2.013 0.020 2 53 370 8 GLU HG2 H 2.327 0.020 1 54 370 8 GLU HG3 H 2.327 0.020 1 55 370 8 GLU CA C 57.138 0.100 1 56 370 8 GLU CB C 29.984 0.100 1 57 370 8 GLU CG C 36.293 0.100 1 58 370 8 GLU N N 122.682 0.100 1 59 371 9 GLY H H 8.394 0.020 1 60 371 9 GLY HA2 H 3.976 0.020 1 61 371 9 GLY HA3 H 3.976 0.020 1 62 371 9 GLY CA C 45.469 0.100 1 63 371 9 GLY N N 109.245 0.100 1 64 372 10 ASN H H 8.283 0.020 1 65 372 10 ASN HA H 4.732 0.020 1 66 372 10 ASN HB2 H 2.854 0.020 2 67 372 10 ASN HB3 H 2.782 0.020 2 68 372 10 ASN HD21 H 7.605 0.020 1 69 372 10 ASN HD22 H 6.946 0.020 1 70 372 10 ASN CA C 53.263 0.100 1 71 372 10 ASN CB C 38.961 0.100 1 72 372 10 ASN N N 118.662 0.100 1 73 372 10 ASN ND2 N 112.888 0.100 1 74 373 11 LYS H H 8.264 0.020 1 75 373 11 LYS HA H 4.360 0.020 1 76 373 11 LYS HB2 H 1.853 0.020 2 77 373 11 LYS HB3 H 1.784 0.020 2 78 373 11 LYS HD2 H 1.704 0.020 1 79 373 11 LYS HD3 H 1.704 0.020 1 80 373 11 LYS HE2 H 3.023 0.020 1 81 373 11 LYS HE3 H 3.023 0.020 1 82 373 11 LYS HG2 H 1.484 0.020 2 83 373 11 LYS HG3 H 1.418 0.020 2 84 373 11 LYS CA C 56.413 0.100 1 85 373 11 LYS CB C 33.054 0.100 1 86 373 11 LYS CD C 29.140 0.100 1 87 373 11 LYS CE C 42.223 0.100 1 88 373 11 LYS CG C 24.773 0.100 1 89 373 11 LYS N N 121.729 0.100 1 90 374 12 VAL H H 8.114 0.020 1 91 374 12 VAL HA H 4.086 0.020 1 92 374 12 VAL HB H 2.025 0.020 1 93 374 12 VAL HG1 H 0.912 0.020 2 94 374 12 VAL HG2 H 0.880 0.020 2 95 374 12 VAL CA C 62.169 0.100 1 96 374 12 VAL CB C 32.862 0.100 1 97 374 12 VAL CG1 C 20.770 0.100 2 98 374 12 VAL CG2 C 21.227 0.100 2 99 374 12 VAL N N 121.704 0.100 1 100 375 13 LYS H H 8.415 0.020 1 101 375 13 LYS HA H 4.383 0.020 1 102 375 13 LYS HB2 H 1.841 0.020 2 103 375 13 LYS HB3 H 1.761 0.020 2 104 375 13 LYS HD2 H 1.703 0.020 1 105 375 13 LYS HD3 H 1.703 0.020 1 106 375 13 LYS HE2 H 3.021 0.020 1 107 375 13 LYS HE3 H 3.021 0.020 1 108 375 13 LYS HG2 H 1.421 0.020 1 109 375 13 LYS HG3 H 1.421 0.020 1 110 375 13 LYS CA C 55.989 0.100 1 111 375 13 LYS CB C 33.159 0.100 1 112 375 13 LYS CD C 29.156 0.100 1 113 375 13 LYS CE C 42.203 0.100 1 114 375 13 LYS CG C 24.756 0.100 1 115 375 13 LYS N N 126.419 0.100 1 116 376 14 ARG H H 8.753 0.020 1 117 376 14 ARG HA H 4.363 0.020 1 118 376 14 ARG HB2 H 1.802 0.020 2 119 376 14 ARG HB3 H 1.489 0.020 2 120 376 14 ARG HD2 H 3.158 0.020 2 121 376 14 ARG HD3 H 2.687 0.020 2 122 376 14 ARG HG2 H 1.669 0.020 2 123 376 14 ARG HG3 H 1.489 0.020 2 124 376 14 ARG CA C 56.293 0.100 1 125 376 14 ARG CB C 32.331 0.100 1 126 376 14 ARG CD C 44.259 0.100 1 127 376 14 ARG CG C 26.170 0.100 1 128 376 14 ARG N N 123.397 0.100 1 129 377 15 THR H H 8.081 0.020 1 130 377 15 THR HA H 4.398 0.020 1 131 377 15 THR HB H 4.027 0.020 1 132 377 15 THR HG2 H 1.350 0.020 1 133 377 15 THR CA C 61.533 0.100 1 134 377 15 THR CB C 70.409 0.100 1 135 377 15 THR CG2 C 21.805 0.100 1 136 377 15 THR N N 117.600 0.100 1 137 378 16 SER H H 8.614 0.020 1 138 378 16 SER HA H 4.853 0.020 1 139 378 16 SER HB2 H 3.663 0.020 2 140 378 16 SER HB3 H 3.580 0.020 2 141 378 16 SER CA C 59.098 0.100 1 142 378 16 SER CB C 63.763 0.100 1 143 378 16 SER N N 121.120 0.100 1 144 379 17 CYS H H 9.252 0.020 1 145 379 17 CYS HA H 3.994 0.020 1 146 379 17 CYS HB2 H 2.539 0.020 2 147 379 17 CYS HB3 H 2.163 0.020 2 148 379 17 CYS CA C 60.962 0.100 1 149 379 17 CYS CB C 29.581 0.100 1 150 379 17 CYS N N 127.790 0.100 1 151 380 18 MET H H 8.831 0.020 1 152 380 18 MET HA H 4.212 0.020 1 153 380 18 MET HB2 H 1.917 0.020 2 154 380 18 MET HB3 H 1.910 0.020 2 155 380 18 MET HE H 1.949 0.020 1 156 380 18 MET HG2 H 2.210 0.020 2 157 380 18 MET HG3 H 1.792 0.020 2 158 380 18 MET CA C 58.209 0.100 1 159 380 18 MET CB C 31.936 0.100 1 160 380 18 MET CE C 16.887 0.100 1 161 380 18 MET CG C 30.651 0.100 1 162 380 18 MET N N 130.017 0.100 1 163 381 19 TYR H H 8.701 0.020 1 164 381 19 TYR HA H 4.579 0.020 1 165 381 19 TYR HB2 H 3.031 0.020 2 166 381 19 TYR HB3 H 2.936 0.020 2 167 381 19 TYR HD1 H 7.235 0.020 3 168 381 19 TYR HD2 H 7.235 0.020 3 169 381 19 TYR HE1 H 6.827 0.020 3 170 381 19 TYR HE2 H 6.827 0.020 3 171 381 19 TYR CA C 58.762 0.100 1 172 381 19 TYR CB C 37.595 0.100 1 173 381 19 TYR CD1 C 133.153 0.100 3 174 381 19 TYR CD2 C 133.153 0.100 3 175 381 19 TYR CE1 C 118.445 0.100 3 176 381 19 TYR CE2 C 118.445 0.100 3 177 381 19 TYR N N 120.369 0.100 1 178 382 20 GLY H H 7.760 0.020 1 179 382 20 GLY HA2 H 3.710 0.020 2 180 382 20 GLY HA3 H 4.085 0.020 2 181 382 20 GLY CA C 47.627 0.100 1 182 382 20 GLY N N 107.481 0.100 1 183 383 21 ALA H H 9.248 0.020 1 184 383 21 ALA HA H 4.354 0.020 1 185 383 21 ALA HB H 1.506 0.020 1 186 383 21 ALA CA C 53.398 0.100 1 187 383 21 ALA CB C 18.808 0.100 1 188 383 21 ALA N N 128.449 0.100 1 189 384 22 ASN H H 8.261 0.020 1 190 384 22 ASN HA H 4.944 0.020 1 191 384 22 ASN HB2 H 3.117 0.020 2 192 384 22 ASN HB3 H 2.835 0.020 2 193 384 22 ASN HD21 H 7.766 0.020 1 194 384 22 ASN HD22 H 7.065 0.020 1 195 384 22 ASN CA C 52.140 0.100 1 196 384 22 ASN CB C 38.940 0.100 1 197 384 22 ASN N N 115.516 0.100 1 198 384 22 ASN ND2 N 113.728 0.100 1 199 385 23 CYS H H 7.174 0.020 1 200 385 23 CYS HA H 3.736 0.020 1 201 385 23 CYS HB2 H 3.186 0.020 1 202 385 23 CYS HB3 H 3.186 0.020 1 203 385 23 CYS CA C 61.867 0.100 1 204 385 23 CYS CB C 29.434 0.100 1 205 385 23 CYS N N 121.580 0.100 1 206 386 24 TYR H H 7.680 0.020 1 207 386 24 TYR HA H 4.858 0.020 1 208 386 24 TYR HB2 H 3.033 0.020 1 209 386 24 TYR HB3 H 3.033 0.020 1 210 386 24 TYR HD1 H 7.002 0.020 3 211 386 24 TYR HD2 H 7.002 0.020 3 212 386 24 TYR HE1 H 6.663 0.020 3 213 386 24 TYR HE2 H 6.663 0.020 3 214 386 24 TYR CA C 56.348 0.100 1 215 386 24 TYR CB C 38.216 0.100 1 216 386 24 TYR CD1 C 133.351 0.100 3 217 386 24 TYR CD2 C 133.351 0.100 3 218 386 24 TYR CE1 C 118.274 0.100 3 219 386 24 TYR CE2 C 118.274 0.100 3 220 386 24 TYR N N 126.676 0.100 1 221 387 25 ARG H H 7.988 0.020 1 222 387 25 ARG HA H 4.054 0.020 1 223 387 25 ARG HB2 H 1.422 0.020 2 224 387 25 ARG HB3 H 1.214 0.020 2 225 387 25 ARG HD2 H 2.643 0.020 2 226 387 25 ARG HD3 H 2.553 0.020 2 227 387 25 ARG HG2 H 1.090 0.020 2 228 387 25 ARG HG3 H 0.526 0.020 2 229 387 25 ARG CA C 56.282 0.100 1 230 387 25 ARG CB C 29.894 0.100 1 231 387 25 ARG CD C 41.450 0.100 1 232 387 25 ARG CG C 26.511 0.100 1 233 387 25 ARG N N 123.491 0.100 1 234 388 26 LYS H H 8.951 0.020 1 235 388 26 LYS HA H 4.635 0.020 1 236 388 26 LYS HB2 H 1.972 0.020 2 237 388 26 LYS HB3 H 1.865 0.020 2 238 388 26 LYS HD2 H 1.751 0.020 2 239 388 26 LYS HD3 H 1.711 0.020 2 240 388 26 LYS HE2 H 3.064 0.020 1 241 388 26 LYS HE3 H 3.064 0.020 1 242 388 26 LYS HG2 H 1.533 0.020 2 243 388 26 LYS HG3 H 1.488 0.020 2 244 388 26 LYS CA C 55.605 0.100 1 245 388 26 LYS CB C 34.387 0.100 1 246 388 26 LYS CD C 28.900 0.100 1 247 388 26 LYS CE C 42.264 0.100 1 248 388 26 LYS CG C 24.614 0.100 1 249 388 26 LYS N N 118.569 0.100 1 250 389 27 ASN H H 8.400 0.020 1 251 389 27 ASN HA H 4.950 0.020 1 252 389 27 ASN HB2 H 2.987 0.020 1 253 389 27 ASN HB3 H 2.987 0.020 1 254 389 27 ASN HD21 H 8.172 0.020 1 255 389 27 ASN HD22 H 7.246 0.020 1 256 389 27 ASN CA C 51.827 0.100 1 257 389 27 ASN CB C 39.171 0.100 1 258 389 27 ASN N N 122.702 0.100 1 259 389 27 ASN ND2 N 115.482 0.100 1 260 390 28 PRO HA H 4.595 0.020 1 261 390 28 PRO HB2 H 2.548 0.020 2 262 390 28 PRO HB3 H 2.091 0.020 2 263 390 28 PRO HD2 H 4.200 0.020 2 264 390 28 PRO HD3 H 4.022 0.020 2 265 390 28 PRO HG2 H 2.226 0.020 2 266 390 28 PRO HG3 H 2.182 0.020 2 267 390 28 PRO CA C 65.632 0.100 1 268 390 28 PRO CB C 32.574 0.100 1 269 390 28 PRO CD C 51.307 0.100 1 270 390 28 PRO CG C 27.713 0.100 1 271 391 29 VAL H H 8.337 0.020 1 272 391 29 VAL HA H 3.818 0.020 1 273 391 29 VAL HB H 2.060 0.020 1 274 391 29 VAL HG1 H 1.091 0.020 2 275 391 29 VAL HG2 H 0.945 0.020 2 276 391 29 VAL CA C 65.608 0.100 1 277 391 29 VAL CB C 31.546 0.100 1 278 391 29 VAL CG1 C 22.609 0.100 2 279 391 29 VAL CG2 C 21.315 0.100 2 280 391 29 VAL N N 117.431 0.100 1 281 392 30 HIS H H 8.037 0.020 1 282 392 30 HIS HA H 4.565 0.020 1 283 392 30 HIS HB2 H 3.278 0.020 2 284 392 30 HIS HB3 H 3.117 0.020 2 285 392 30 HIS HD2 H 5.365 0.020 1 286 392 30 HIS HE1 H 7.590 0.020 1 287 392 30 HIS CA C 60.297 0.100 1 288 392 30 HIS CB C 27.700 0.100 1 289 392 30 HIS CD2 C 126.955 0.100 1 290 392 30 HIS CE1 C 140.050 0.100 1 291 392 30 HIS N N 120.267 0.100 1 292 393 31 PHE H H 7.059 0.020 1 293 393 31 PHE HA H 4.465 0.020 1 294 393 31 PHE HB2 H 3.451 0.020 2 295 393 31 PHE HB3 H 3.004 0.020 2 296 393 31 PHE HD1 H 7.257 0.020 3 297 393 31 PHE HD2 H 7.257 0.020 3 298 393 31 PHE HE1 H 6.872 0.020 3 299 393 31 PHE HE2 H 6.872 0.020 3 300 393 31 PHE HZ H 7.294 0.020 1 301 393 31 PHE CA C 59.951 0.100 1 302 393 31 PHE CB C 38.577 0.100 1 303 393 31 PHE CD1 C 131.674 0.100 3 304 393 31 PHE CD2 C 131.674 0.100 3 305 393 31 PHE CE1 C 131.277 0.100 3 306 393 31 PHE CE2 C 131.277 0.100 3 307 393 31 PHE CZ C 131.136 0.100 1 308 393 31 PHE N N 114.802 0.100 1 309 394 32 GLN H H 7.671 0.020 1 310 394 32 GLN HA H 4.261 0.020 1 311 394 32 GLN HB2 H 2.152 0.020 2 312 394 32 GLN HB3 H 2.034 0.020 2 313 394 32 GLN HE21 H 7.441 0.020 1 314 394 32 GLN HE22 H 6.837 0.020 1 315 394 32 GLN HG2 H 2.498 0.020 2 316 394 32 GLN HG3 H 2.326 0.020 2 317 394 32 GLN CA C 57.393 0.100 1 318 394 32 GLN CB C 28.710 0.100 1 319 394 32 GLN CG C 33.722 0.100 1 320 394 32 GLN N N 117.129 0.100 1 321 394 32 GLN NE2 N 111.046 0.100 1 322 395 33 HIS H H 7.581 0.020 1 323 395 33 HIS HA H 4.498 0.020 1 324 395 33 HIS HB2 H 3.016 0.020 2 325 395 33 HIS HB3 H 2.794 0.020 2 326 395 33 HIS HD2 H 7.063 0.020 1 327 395 33 HIS HE1 H 8.396 0.020 1 328 395 33 HIS CA C 56.467 0.100 1 329 395 33 HIS CB C 31.398 0.100 1 330 395 33 HIS CD2 C 119.241 0.100 1 331 395 33 HIS CE1 C 137.197 0.100 1 332 395 33 HIS N N 115.481 0.100 1 333 396 34 PHE H H 8.044 0.020 1 334 396 34 PHE HA H 5.398 0.020 1 335 396 34 PHE HB2 H 2.534 0.020 2 336 396 34 PHE HB3 H 2.074 0.020 2 337 396 34 PHE HD1 H 7.145 0.020 3 338 396 34 PHE HD2 H 7.145 0.020 3 339 396 34 PHE HE1 H 7.456 0.020 3 340 396 34 PHE HE2 H 7.456 0.020 3 341 396 34 PHE HZ H 7.375 0.020 1 342 396 34 PHE CA C 56.318 0.100 1 343 396 34 PHE CB C 41.617 0.100 1 344 396 34 PHE CD1 C 132.071 0.100 3 345 396 34 PHE CD2 C 132.071 0.100 3 346 396 34 PHE CE1 C 131.413 0.100 3 347 396 34 PHE CE2 C 131.413 0.100 3 348 396 34 PHE CZ C 130.037 0.100 1 349 396 34 PHE N N 117.547 0.100 1 350 397 35 SER H H 8.603 0.020 1 351 397 35 SER HA H 4.769 0.020 1 352 397 35 SER HB2 H 3.957 0.020 2 353 397 35 SER HB3 H 3.721 0.020 2 354 397 35 SER CA C 56.350 0.100 1 355 397 35 SER CB C 65.912 0.100 1 356 397 35 SER N N 114.732 0.100 1 357 398 36 HIS H H 9.538 0.020 1 358 398 36 HIS HA H 4.572 0.020 1 359 398 36 HIS HB2 H 3.316 0.020 2 360 398 36 HIS HB3 H 2.738 0.020 2 361 398 36 HIS HD2 H 7.272 0.020 1 362 398 36 HIS HE1 H 6.923 0.020 1 363 398 36 HIS CA C 56.432 0.100 1 364 398 36 HIS CB C 29.935 0.100 1 365 398 36 HIS CD2 C 126.313 0.100 1 366 398 36 HIS CE1 C 138.078 0.100 1 367 398 36 HIS N N 120.612 0.100 1 368 399 37 PRO HA H 3.457 0.020 1 369 399 37 PRO HB2 H 2.172 0.020 2 370 399 37 PRO HB3 H 1.779 0.020 2 371 399 37 PRO HD2 H 3.439 0.020 2 372 399 37 PRO HD3 H 2.976 0.020 2 373 399 37 PRO HG2 H 1.903 0.020 2 374 399 37 PRO HG3 H 1.627 0.020 2 375 399 37 PRO CA C 64.278 0.100 1 376 399 37 PRO CB C 30.979 0.100 1 377 399 37 PRO CD C 49.319 0.100 1 378 399 37 PRO CG C 27.515 0.100 1 379 400 38 GLY H H 8.832 0.020 1 380 400 38 GLY HA2 H 3.593 0.020 2 381 400 38 GLY HA3 H 4.522 0.020 2 382 400 38 GLY CA C 44.843 0.100 1 383 400 38 GLY N N 115.162 0.100 1 384 401 39 ASP H H 8.505 0.020 1 385 401 39 ASP HA H 4.938 0.020 1 386 401 39 ASP HB2 H 3.202 0.020 2 387 401 39 ASP HB3 H 3.003 0.020 2 388 401 39 ASP CA C 54.320 0.100 1 389 401 39 ASP CB C 41.893 0.100 1 390 401 39 ASP N N 121.905 0.100 1 391 402 40 SER H H 9.378 0.020 1 392 402 40 SER HA H 4.281 0.020 1 393 402 40 SER HB2 H 4.050 0.020 1 394 402 40 SER HB3 H 4.050 0.020 1 395 402 40 SER CA C 61.078 0.100 1 396 402 40 SER CB C 62.829 0.100 1 397 402 40 SER N N 119.493 0.100 1 398 403 41 ASP H H 8.924 0.020 1 399 403 41 ASP HA H 4.697 0.020 1 400 403 41 ASP HB2 H 3.063 0.020 2 401 403 41 ASP HB3 H 2.668 0.020 2 402 403 41 ASP CA C 52.287 0.100 1 403 403 41 ASP CB C 39.077 0.100 1 404 403 41 ASP N N 116.599 0.100 1 405 404 42 TYR H H 7.427 0.020 1 406 404 42 TYR HA H 4.452 0.020 1 407 404 42 TYR HB2 H 3.073 0.020 2 408 404 42 TYR HB3 H 2.949 0.020 2 409 404 42 TYR HD1 H 7.067 0.020 3 410 404 42 TYR HD2 H 7.067 0.020 3 411 404 42 TYR HE1 H 6.872 0.020 3 412 404 42 TYR HE2 H 6.872 0.020 3 413 404 42 TYR CA C 59.218 0.100 1 414 404 42 TYR CB C 39.543 0.100 1 415 404 42 TYR CD1 C 133.560 0.100 3 416 404 42 TYR CD2 C 133.560 0.100 3 417 404 42 TYR CE1 C 117.979 0.100 3 418 404 42 TYR CE2 C 117.979 0.100 3 419 404 42 TYR N N 122.560 0.100 1 420 405 43 GLY H H 7.715 0.020 1 421 405 43 GLY HA2 H 3.743 0.020 2 422 405 43 GLY HA3 H 3.704 0.020 2 423 405 43 GLY CA C 45.100 0.100 1 424 405 43 GLY N N 114.997 0.100 1 425 406 44 GLY H H 7.088 0.020 1 426 406 44 GLY HA2 H 3.887 0.020 1 427 406 44 GLY HA3 H 3.887 0.020 1 428 406 44 GLY CA C 45.011 0.100 1 429 406 44 GLY N N 107.744 0.100 1 430 407 45 VAL H H 8.064 0.020 1 431 407 45 VAL HA H 4.147 0.020 1 432 407 45 VAL HB H 2.084 0.020 1 433 407 45 VAL HG1 H 0.957 0.020 2 434 407 45 VAL HG2 H 0.955 0.020 2 435 407 45 VAL CA C 62.222 0.100 1 436 407 45 VAL CB C 32.899 0.100 1 437 407 45 VAL CG1 C 21.296 0.100 2 438 407 45 VAL CG2 C 20.442 0.100 2 439 407 45 VAL N N 119.029 0.100 1 440 408 46 GLN H H 8.506 0.020 1 441 408 46 GLN HA H 4.433 0.020 1 442 408 46 GLN HB2 H 2.086 0.020 2 443 408 46 GLN HB3 H 1.984 0.020 2 444 408 46 GLN HE21 H 7.524 0.020 1 445 408 46 GLN HE22 H 6.866 0.020 1 446 408 46 GLN HG2 H 2.367 0.020 1 447 408 46 GLN HG3 H 2.367 0.020 1 448 408 46 GLN CA C 55.631 0.100 1 449 408 46 GLN CB C 29.682 0.100 1 450 408 46 GLN CG C 33.819 0.100 1 451 408 46 GLN N N 124.737 0.100 1 452 408 46 GLN NE2 N 112.452 0.100 1 453 409 47 ILE H H 8.330 0.020 1 454 409 47 ILE HA H 4.237 0.020 1 455 409 47 ILE HB H 1.865 0.020 1 456 409 47 ILE HD1 H 0.869 0.020 1 457 409 47 ILE HG12 H 1.490 0.020 2 458 409 47 ILE HG13 H 1.207 0.020 2 459 409 47 ILE HG2 H 0.911 0.020 1 460 409 47 ILE CA C 60.885 0.100 1 461 409 47 ILE CB C 38.690 0.100 1 462 409 47 ILE CD1 C 12.784 0.100 1 463 409 47 ILE CG1 C 27.221 0.100 1 464 409 47 ILE CG2 C 17.515 0.100 1 465 409 47 ILE N N 123.582 0.100 1 466 410 48 VAL H H 8.298 0.020 1 467 410 48 VAL HA H 4.183 0.020 1 468 410 48 VAL HB H 2.087 0.020 1 469 410 48 VAL HG1 H 0.978 0.020 2 470 410 48 VAL HG2 H 0.975 0.020 2 471 410 48 VAL CA C 62.351 0.100 1 472 410 48 VAL CB C 32.841 0.100 1 473 410 48 VAL CG1 C 21.268 0.100 2 474 410 48 VAL CG2 C 20.722 0.100 2 475 410 48 VAL N N 125.073 0.100 1 476 411 49 GLY H H 8.609 0.020 1 477 411 49 GLY HA2 H 4.032 0.020 2 478 411 49 GLY HA3 H 4.008 0.020 2 479 411 49 GLY CA C 45.281 0.100 1 480 411 49 GLY N N 113.133 0.100 1 481 412 50 GLN H H 8.317 0.020 1 482 412 50 GLN HA H 4.403 0.020 1 483 412 50 GLN HB2 H 2.149 0.020 1 484 412 50 GLN HB3 H 2.149 0.020 1 485 412 50 GLN HE21 H 7.606 0.020 1 486 412 50 GLN HE22 H 6.888 0.020 1 487 412 50 GLN HG2 H 2.367 0.020 1 488 412 50 GLN HG3 H 2.367 0.020 1 489 412 50 GLN CA C 55.872 0.100 1 490 412 50 GLN CB C 29.678 0.100 1 491 412 50 GLN CG C 33.880 0.100 1 492 412 50 GLN N N 119.972 0.100 1 493 412 50 GLN NE2 N 112.535 0.100 1 494 413 51 ASP H H 8.533 0.020 1 495 413 51 ASP HA H 4.646 0.020 1 496 413 51 ASP HB2 H 2.774 0.020 2 497 413 51 ASP HB3 H 2.644 0.020 2 498 413 51 ASP CA C 54.459 0.100 1 499 413 51 ASP CB C 41.215 0.100 1 500 413 51 ASP N N 121.378 0.100 1 501 414 52 GLU H H 8.457 0.020 1 502 414 52 GLU HA H 4.392 0.020 1 503 414 52 GLU HB2 H 2.138 0.020 2 504 414 52 GLU HB3 H 1.987 0.020 2 505 414 52 GLU HG2 H 2.285 0.020 1 506 414 52 GLU HG3 H 2.285 0.020 1 507 414 52 GLU CA C 56.700 0.100 1 508 414 52 GLU CB C 30.238 0.100 1 509 414 52 GLU CG C 36.325 0.100 1 510 414 52 GLU N N 121.491 0.100 1 511 415 53 THR H H 8.263 0.020 1 512 415 53 THR HA H 4.306 0.020 1 513 415 53 THR HB H 4.212 0.020 1 514 415 53 THR HG2 H 1.204 0.020 1 515 415 53 THR CA C 62.113 0.100 1 516 415 53 THR CB C 69.912 0.100 1 517 415 53 THR CG2 C 21.731 0.100 1 518 415 53 THR N N 114.960 0.100 1 519 416 54 ASP H H 8.279 0.020 1 520 416 54 ASP HA H 4.661 0.020 1 521 416 54 ASP HB2 H 2.861 0.020 2 522 416 54 ASP HB3 H 2.627 0.020 2 523 416 54 ASP CA C 53.775 0.100 1 524 416 54 ASP CB C 41.188 0.100 1 525 416 54 ASP N N 123.335 0.100 1 526 417 55 ASP H H 8.428 0.020 1 527 417 55 ASP HA H 4.696 0.020 1 528 417 55 ASP CA C 53.549 0.100 1 529 417 55 ASP CB C 40.904 0.100 1 530 417 55 ASP N N 123.870 0.100 1 531 418 56 ARG H H 7.891 0.020 1 532 418 56 ARG HA H 4.413 0.020 1 533 418 56 ARG HB2 H 1.689 0.020 2 534 418 56 ARG HB3 H 1.667 0.020 2 535 418 56 ARG HD2 H 3.276 0.020 2 536 418 56 ARG HD3 H 2.796 0.020 2 537 418 56 ARG HG2 H 1.796 0.020 2 538 418 56 ARG HG3 H 1.672 0.020 2 539 418 56 ARG CA C 55.001 0.100 1 540 418 56 ARG CB C 30.612 0.100 1 541 418 56 ARG CD C 44.073 0.100 1 542 418 56 ARG CG C 26.348 0.100 1 543 418 56 ARG N N 121.518 0.100 1 544 419 57 PRO HA H 4.535 0.020 1 545 419 57 PRO HB2 H 2.340 0.020 2 546 419 57 PRO HB3 H 1.982 0.020 2 547 419 57 PRO HD2 H 3.754 0.020 2 548 419 57 PRO HD3 H 3.687 0.020 2 549 419 57 PRO HG2 H 1.853 0.020 1 550 419 57 PRO HG3 H 1.853 0.020 1 551 419 57 PRO CA C 61.998 0.100 1 552 419 57 PRO CB C 31.823 0.100 1 553 419 57 PRO CD C 50.164 0.100 1 554 419 57 PRO CG C 27.106 0.100 1 555 420 58 GLU H H 8.597 0.020 1 556 420 58 GLU HA H 4.225 0.020 1 557 420 58 GLU HB2 H 1.882 0.020 1 558 420 58 GLU HB3 H 1.882 0.020 1 559 420 58 GLU HG2 H 2.233 0.020 2 560 420 58 GLU HG3 H 2.191 0.020 2 561 420 58 GLU CA C 55.891 0.100 1 562 420 58 GLU CB C 30.367 0.100 1 563 420 58 GLU CG C 36.356 0.100 1 564 420 58 GLU N N 120.636 0.100 1 565 421 59 CYS H H 8.303 0.020 1 566 421 59 CYS HA H 4.099 0.020 1 567 421 59 CYS HB2 H 2.406 0.020 2 568 421 59 CYS HB3 H 1.789 0.020 2 569 421 59 CYS CA C 57.311 0.100 1 570 421 59 CYS CB C 29.319 0.100 1 571 421 59 CYS N N 127.139 0.100 1 572 422 60 PRO HA H 4.355 0.020 1 573 422 60 PRO HB2 H 2.146 0.020 2 574 422 60 PRO HB3 H 1.521 0.020 2 575 422 60 PRO HD2 H 3.571 0.020 2 576 422 60 PRO HD3 H 3.452 0.020 2 577 422 60 PRO HG2 H 1.768 0.020 2 578 422 60 PRO HG3 H 1.203 0.020 2 579 422 60 PRO CA C 64.044 0.100 1 580 422 60 PRO CB C 32.088 0.100 1 581 422 60 PRO CD C 51.580 0.100 1 582 422 60 PRO CG C 26.295 0.100 1 583 423 61 TYR H H 8.640 0.020 1 584 423 61 TYR HA H 4.545 0.020 1 585 423 61 TYR HB2 H 3.145 0.020 2 586 423 61 TYR HB3 H 2.967 0.020 2 587 423 61 TYR HD1 H 7.177 0.020 3 588 423 61 TYR HD2 H 7.177 0.020 3 589 423 61 TYR HE1 H 6.768 0.020 3 590 423 61 TYR HE2 H 6.768 0.020 3 591 423 61 TYR CA C 58.527 0.100 1 592 423 61 TYR CB C 37.549 0.100 1 593 423 61 TYR CD1 C 133.004 0.100 3 594 423 61 TYR CD2 C 133.004 0.100 3 595 423 61 TYR CE1 C 118.119 0.100 3 596 423 61 TYR CE2 C 118.119 0.100 3 597 423 61 TYR N N 119.569 0.100 1 598 424 62 GLY H H 7.606 0.020 1 599 424 62 GLY HA2 H 4.021 0.020 2 600 424 62 GLY HA3 H 4.379 0.020 2 601 424 62 GLY CA C 45.770 0.100 1 602 424 62 GLY N N 107.733 0.100 1 603 425 63 PRO HA H 4.560 0.020 1 604 425 63 PRO HB2 H 2.459 0.020 1 605 425 63 PRO HB3 H 2.459 0.020 1 606 425 63 PRO HD2 H 3.977 0.020 2 607 425 63 PRO HD3 H 3.763 0.020 2 608 425 63 PRO HG2 H 2.109 0.020 1 609 425 63 PRO HG3 H 2.109 0.020 1 610 425 63 PRO CA C 64.402 0.100 1 611 425 63 PRO CB C 32.223 0.100 1 612 425 63 PRO CD C 50.654 0.100 1 613 425 63 PRO CG C 27.201 0.100 1 614 426 64 SER H H 8.072 0.020 1 615 426 64 SER HA H 4.566 0.020 1 616 426 64 SER HB2 H 4.038 0.020 1 617 426 64 SER HB3 H 4.038 0.020 1 618 426 64 SER CA C 57.738 0.100 1 619 426 64 SER CB C 63.162 0.100 1 620 426 64 SER N N 112.851 0.100 1 621 427 65 CYS H H 7.606 0.020 1 622 427 65 CYS HA H 3.724 0.020 1 623 427 65 CYS HB2 H 3.338 0.020 2 624 427 65 CYS HB3 H 3.058 0.020 2 625 427 65 CYS CA C 61.712 0.100 1 626 427 65 CYS CB C 29.798 0.100 1 627 427 65 CYS N N 123.514 0.100 1 628 428 66 TYR H H 7.686 0.020 1 629 428 66 TYR HA H 4.782 0.020 1 630 428 66 TYR HB2 H 3.128 0.020 2 631 428 66 TYR HB3 H 2.989 0.020 2 632 428 66 TYR HD1 H 7.071 0.020 3 633 428 66 TYR HD2 H 7.071 0.020 3 634 428 66 TYR HE1 H 6.737 0.020 3 635 428 66 TYR HE2 H 6.737 0.020 3 636 428 66 TYR CA C 56.505 0.100 1 637 428 66 TYR CB C 38.153 0.100 1 638 428 66 TYR CD1 C 133.560 0.100 3 639 428 66 TYR CD2 C 133.560 0.100 3 640 428 66 TYR CE1 C 118.267 0.100 3 641 428 66 TYR CE2 C 118.267 0.100 3 642 428 66 TYR N N 126.466 0.100 1 643 429 67 ARG H H 7.969 0.020 1 644 429 67 ARG HA H 4.012 0.020 1 645 429 67 ARG HB2 H 1.508 0.020 2 646 429 67 ARG HB3 H 1.203 0.020 2 647 429 67 ARG HD2 H 2.466 0.020 2 648 429 67 ARG HD3 H 2.373 0.020 2 649 429 67 ARG HG2 H 1.194 0.020 2 650 429 67 ARG HG3 H 1.009 0.020 2 651 429 67 ARG CA C 57.177 0.100 1 652 429 67 ARG CB C 29.875 0.100 1 653 429 67 ARG CD C 42.234 0.100 1 654 429 67 ARG CG C 26.779 0.100 1 655 429 67 ARG N N 123.918 0.100 1 656 432 70 PRO HA H 4.254 0.020 1 657 432 70 PRO HB2 H 2.470 0.020 1 658 432 70 PRO HB3 H 2.470 0.020 1 659 432 70 PRO HD2 H 4.107 0.020 2 660 432 70 PRO HD3 H 3.945 0.020 2 661 432 70 PRO HG2 H 2.219 0.020 2 662 432 70 PRO HG3 H 2.104 0.020 2 663 432 70 PRO CA C 65.569 0.100 1 664 432 70 PRO CB C 32.244 0.100 1 665 432 70 PRO CD C 51.419 0.100 1 666 432 70 PRO CG C 27.639 0.100 1 667 433 71 GLN H H 8.407 0.020 1 668 433 71 GLN HA H 4.107 0.020 1 669 433 71 GLN HB2 H 2.218 0.020 2 670 433 71 GLN HB3 H 2.118 0.020 2 671 433 71 GLN HE21 H 7.801 0.020 1 672 433 71 GLN HE22 H 6.897 0.020 1 673 433 71 GLN HG2 H 2.499 0.020 1 674 433 71 GLN HG3 H 2.499 0.020 1 675 433 71 GLN CA C 58.510 0.100 1 676 433 71 GLN CB C 27.706 0.100 1 677 433 71 GLN CG C 33.702 0.100 1 678 433 71 GLN N N 116.801 0.100 1 679 433 71 GLN NE2 N 112.339 0.100 1 680 434 72 HIS H H 8.002 0.020 1 681 434 72 HIS HA H 4.575 0.020 1 682 434 72 HIS HB2 H 3.398 0.020 2 683 434 72 HIS HB3 H 3.389 0.020 2 684 434 72 HIS HD2 H 6.961 0.020 1 685 434 72 HIS HE1 H 7.660 0.020 1 686 434 72 HIS CA C 60.168 0.100 1 687 434 72 HIS CB C 28.212 0.100 1 688 434 72 HIS CD2 C 127.471 0.100 1 689 434 72 HIS CE1 C 139.924 0.100 1 690 434 72 HIS N N 119.182 0.100 1 691 435 73 LYS H H 7.260 0.020 1 692 435 73 LYS HA H 4.166 0.020 1 693 435 73 LYS HB2 H 2.028 0.020 2 694 435 73 LYS HB3 H 1.889 0.020 2 695 435 73 LYS HD2 H 1.614 0.020 1 696 435 73 LYS HD3 H 1.614 0.020 1 697 435 73 LYS HE2 H 2.899 0.020 1 698 435 73 LYS HE3 H 2.899 0.020 1 699 435 73 LYS HG2 H 1.586 0.020 2 700 435 73 LYS HG3 H 1.288 0.020 2 701 435 73 LYS CA C 58.305 0.100 1 702 435 73 LYS CB C 32.328 0.100 1 703 435 73 LYS CD C 29.149 0.100 1 704 435 73 LYS CE C 41.856 0.100 1 705 435 73 LYS CG C 25.768 0.100 1 706 435 73 LYS N N 113.956 0.100 1 707 436 74 ILE H H 7.417 0.020 1 708 436 74 ILE HA H 3.996 0.020 1 709 436 74 ILE HB H 1.998 0.020 1 710 436 74 ILE HD1 H 0.867 0.020 1 711 436 74 ILE HG12 H 1.636 0.020 2 712 436 74 ILE HG13 H 1.253 0.020 2 713 436 74 ILE HG2 H 0.929 0.020 1 714 436 74 ILE CA C 62.746 0.100 1 715 436 74 ILE CB C 38.648 0.100 1 716 436 74 ILE CD1 C 12.811 0.100 1 717 436 74 ILE CG1 C 28.803 0.100 1 718 436 74 ILE CG2 C 17.474 0.100 1 719 436 74 ILE N N 117.362 0.100 1 720 437 75 GLU H H 7.787 0.020 1 721 437 75 GLU HA H 3.881 0.020 1 722 437 75 GLU HB2 H 1.997 0.020 2 723 437 75 GLU HB3 H 1.729 0.020 2 724 437 75 GLU HG2 H 2.349 0.020 2 725 437 75 GLU HG3 H 1.965 0.020 2 726 437 75 GLU CA C 58.513 0.100 1 727 437 75 GLU CB C 31.109 0.100 1 728 437 75 GLU CG C 36.444 0.100 1 729 437 75 GLU N N 120.444 0.100 1 730 438 76 TYR H H 7.383 0.020 1 731 438 76 TYR HA H 4.882 0.020 1 732 438 76 TYR HB2 H 2.409 0.020 2 733 438 76 TYR HB3 H 2.062 0.020 2 734 438 76 TYR HD1 H 6.905 0.020 3 735 438 76 TYR HD2 H 6.905 0.020 3 736 438 76 TYR HE1 H 6.907 0.020 3 737 438 76 TYR HE2 H 6.907 0.020 3 738 438 76 TYR CA C 56.405 0.100 1 739 438 76 TYR CB C 41.759 0.100 1 740 438 76 TYR CD1 C 133.671 0.100 3 741 438 76 TYR CD2 C 133.671 0.100 3 742 438 76 TYR CE1 C 117.854 0.100 3 743 438 76 TYR CE2 C 117.854 0.100 3 744 438 76 TYR N N 112.626 0.100 1 745 439 77 ARG H H 8.474 0.020 1 746 439 77 ARG HA H 4.497 0.020 1 747 439 77 ARG HB2 H 1.622 0.020 1 748 439 77 ARG HB3 H 1.622 0.020 1 749 439 77 ARG HD2 H 3.248 0.020 2 750 439 77 ARG HD3 H 3.156 0.020 2 751 439 77 ARG HG2 H 1.492 0.020 1 752 439 77 ARG HG3 H 1.492 0.020 1 753 439 77 ARG CA C 55.405 0.100 1 754 439 77 ARG CB C 32.042 0.100 1 755 439 77 ARG CD C 43.742 0.100 1 756 439 77 ARG CG C 27.404 0.100 1 757 439 77 ARG N N 118.284 0.100 1 758 440 78 HIS H H 8.889 0.020 1 759 440 78 HIS HA H 4.807 0.020 1 760 440 78 HIS HB2 H 3.370 0.020 2 761 440 78 HIS HB3 H 2.889 0.020 2 762 440 78 HIS HD2 H 7.338 0.020 1 763 440 78 HIS HE1 H 7.216 0.020 1 764 440 78 HIS CA C 57.095 0.100 1 765 440 78 HIS CB C 30.316 0.100 1 766 440 78 HIS CD2 C 127.643 0.100 1 767 440 78 HIS CE1 C 137.437 0.100 1 768 440 78 HIS N N 121.568 0.100 1 769 441 79 ASN H H 8.876 0.020 1 770 441 79 ASN HA H 4.876 0.020 1 771 441 79 ASN HB2 H 2.895 0.020 2 772 441 79 ASN HB3 H 2.881 0.020 2 773 441 79 ASN HD21 H 7.783 0.020 1 774 441 79 ASN HD22 H 7.055 0.020 1 775 441 79 ASN CA C 53.387 0.100 1 776 441 79 ASN CB C 39.039 0.100 1 777 441 79 ASN N N 120.377 0.100 1 778 441 79 ASN ND2 N 113.374 0.100 1 779 442 80 THR H H 8.264 0.020 1 780 442 80 THR HA H 4.372 0.020 1 781 442 80 THR HB H 4.237 0.020 1 782 442 80 THR HG2 H 1.239 0.020 1 783 442 80 THR CA C 61.787 0.100 1 784 442 80 THR CB C 69.844 0.100 1 785 442 80 THR CG2 C 21.868 0.100 1 786 442 80 THR N N 114.401 0.100 1 787 443 81 LEU H H 8.323 0.020 1 788 443 81 LEU HA H 4.683 0.020 1 789 443 81 LEU HB2 H 1.672 0.020 2 790 443 81 LEU HB3 H 1.615 0.020 2 791 443 81 LEU HD1 H 0.996 0.020 2 792 443 81 LEU HD2 H 0.970 0.020 2 793 443 81 LEU HG H 1.718 0.020 1 794 443 81 LEU CA C 53.096 0.100 1 795 443 81 LEU CB C 41.921 0.100 1 796 443 81 LEU CD1 C 25.296 0.100 2 797 443 81 LEU CD2 C 23.591 0.100 2 798 443 81 LEU CG C 26.968 0.100 1 799 443 81 LEU N N 125.734 0.100 1 800 444 82 PRO HA H 4.500 0.020 1 801 444 82 PRO HB2 H 2.314 0.020 2 802 444 82 PRO HB3 H 1.916 0.020 2 803 444 82 PRO HD2 H 3.905 0.020 2 804 444 82 PRO HD3 H 3.686 0.020 2 805 444 82 PRO HG2 H 2.061 0.020 1 806 444 82 PRO HG3 H 2.061 0.020 1 807 444 82 PRO CA C 63.018 0.100 1 808 444 82 PRO CB C 32.036 0.100 1 809 444 82 PRO CD C 50.676 0.100 1 810 444 82 PRO CG C 27.427 0.100 1 811 445 83 VAL H H 8.244 0.020 1 812 445 83 VAL HA H 4.106 0.020 1 813 445 83 VAL HB H 2.079 0.020 1 814 445 83 VAL HG1 H 0.997 0.020 2 815 445 83 VAL HG2 H 0.999 0.020 2 816 445 83 VAL CA C 62.328 0.100 1 817 445 83 VAL CB C 32.784 0.100 1 818 445 83 VAL CG1 C 20.743 0.100 2 819 445 83 VAL CG2 C 20.759 0.100 2 820 445 83 VAL N N 120.697 0.100 1 821 446 84 ARG H H 8.419 0.020 1 822 446 84 ARG HA H 4.410 0.020 1 823 446 84 ARG HB2 H 1.857 0.020 2 824 446 84 ARG HB3 H 1.780 0.020 2 825 446 84 ARG HD2 H 3.220 0.020 1 826 446 84 ARG HD3 H 3.220 0.020 1 827 446 84 ARG HG2 H 1.668 0.020 2 828 446 84 ARG HG3 H 1.611 0.020 2 829 446 84 ARG CA C 55.850 0.100 1 830 446 84 ARG CB C 31.161 0.100 1 831 446 84 ARG CD C 43.434 0.100 1 832 446 84 ARG CG C 27.154 0.100 1 833 446 84 ARG N N 124.912 0.100 1 834 447 85 ASN H H 8.604 0.020 1 835 447 85 ASN HA H 4.777 0.020 1 836 447 85 ASN HB2 H 2.872 0.020 2 837 447 85 ASN HB3 H 2.764 0.020 2 838 447 85 ASN HD21 H 7.646 0.020 1 839 447 85 ASN HD22 H 6.924 0.020 1 840 447 85 ASN CA C 53.140 0.100 1 841 447 85 ASN CB C 39.022 0.100 1 842 447 85 ASN N N 121.258 0.100 1 843 447 85 ASN ND2 N 112.844 0.100 1 844 448 86 VAL H H 8.187 0.020 1 845 448 86 VAL HA H 4.142 0.020 1 846 448 86 VAL HB H 2.140 0.020 1 847 448 86 VAL HG1 H 0.956 0.020 2 848 448 86 VAL HG2 H 0.957 0.020 2 849 448 86 VAL CA C 62.595 0.100 1 850 448 86 VAL CB C 32.681 0.100 1 851 448 86 VAL CG1 C 21.278 0.100 2 852 448 86 VAL CG2 C 20.388 0.100 2 853 448 86 VAL N N 120.745 0.100 1 854 449 87 LEU H H 8.311 0.020 1 855 449 87 LEU HA H 4.416 0.020 1 856 449 87 LEU HB2 H 1.627 0.020 1 857 449 87 LEU HB3 H 1.627 0.020 1 858 449 87 LEU HD1 H 0.900 0.020 1 859 449 87 LEU HD2 H 0.900 0.020 1 860 449 87 LEU HG H 1.644 0.020 1 861 449 87 LEU CA C 55.141 0.100 1 862 449 87 LEU CB C 42.344 0.100 1 863 449 87 LEU CD1 C 24.933 0.100 2 864 449 87 LEU CD2 C 23.390 0.100 2 865 449 87 LEU CG C 27.115 0.100 1 866 449 87 LEU N N 124.673 0.100 1 867 450 88 ASP H H 8.239 0.020 1 868 450 88 ASP HA H 4.665 0.020 1 869 450 88 ASP HB2 H 2.781 0.020 2 870 450 88 ASP HB3 H 2.620 0.020 2 871 450 88 ASP CA C 54.364 0.100 1 872 450 88 ASP CB C 41.126 0.100 1 873 450 88 ASP N N 121.582 0.100 1 874 451 89 GLU H H 7.813 0.020 1 875 451 89 GLU HA H 4.165 0.020 1 876 451 89 GLU HB2 H 2.067 0.020 2 877 451 89 GLU HB3 H 1.921 0.020 2 878 451 89 GLU HG2 H 2.232 0.020 1 879 451 89 GLU HG3 H 2.232 0.020 1 880 451 89 GLU CA C 57.917 0.100 1 881 451 89 GLU CB C 31.405 0.100 1 882 451 89 GLU CG C 36.595 0.100 1 883 451 89 GLU N N 125.775 0.100 1 stop_ save_