data_19685 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RRM3 intermediate state ; _BMRB_accession_number 19685 _BMRB_flat_file_name bmr19685.str _Entry_type original _Submission_date 2013-12-14 _Accession_date 2013-12-14 _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 Bhatt Harshesh . . 2 Kaushik Abhinav . . 3 Gupta Dinesh . . 4 Bhavesh 'Neel Sarovar' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 490 "13C chemical shifts" 396 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-15 original author . stop_ _Original_release_date 2014-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'RRM3 intermediate state' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhatt Harshesh . . 2 Kaushik Abhinav . . 3 Gupta Dinesh . . 4 Bhavesh 'Neel Sarovar' . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RRM3 intermediate state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RRM3 intermediate state' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10930.638 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GSHMQKEGPEGANLFIYHLP QEFGDQDILQMFMPFGNVIS AKVFIDKQTNLSKCFGFVSY DNPVSAQAAIQAMNGFQIGM KRLKVQLKRSKNDSKPY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 394 GLY 2 395 SER 3 396 HIS 4 397 MET 5 398 GLN 6 399 LYS 7 400 GLU 8 401 GLY 9 402 PRO 10 403 GLU 11 404 GLY 12 405 ALA 13 406 ASN 14 407 LEU 15 408 PHE 16 409 ILE 17 410 TYR 18 411 HIS 19 412 LEU 20 413 PRO 21 414 GLN 22 415 GLU 23 416 PHE 24 417 GLY 25 418 ASP 26 419 GLN 27 420 ASP 28 421 ILE 29 422 LEU 30 423 GLN 31 424 MET 32 425 PHE 33 426 MET 34 427 PRO 35 428 PHE 36 429 GLY 37 430 ASN 38 431 VAL 39 432 ILE 40 433 SER 41 434 ALA 42 435 LYS 43 436 VAL 44 437 PHE 45 438 ILE 46 439 ASP 47 440 LYS 48 441 GLN 49 442 THR 50 443 ASN 51 444 LEU 52 445 SER 53 446 LYS 54 447 CYS 55 448 PHE 56 449 GLY 57 450 PHE 58 451 VAL 59 452 SER 60 453 TYR 61 454 ASP 62 455 ASN 63 456 PRO 64 457 VAL 65 458 SER 66 459 ALA 67 460 GLN 68 461 ALA 69 462 ALA 70 463 ILE 71 464 GLN 72 465 ALA 73 466 MET 74 467 ASN 75 468 GLY 76 469 PHE 77 470 GLN 78 471 ILE 79 472 GLY 80 473 MET 81 474 LYS 82 475 ARG 83 476 LEU 84 477 LYS 85 478 VAL 86 479 GLN 87 480 LEU 88 481 LYS 89 482 ARG 90 483 SER 91 484 LYS 92 485 ASN 93 486 ASP 94 487 SER 95 488 LYS 96 489 PRO 97 490 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 16884 RRM3 100.00 97 100.00 100.00 3.73e-64 PDB 2MY7 "Nmr Structure Of Unfolding Intermediate State Of Rrm-3 Domain Of Etr-3" 98.97 97 100.00 100.00 5.83e-63 PDB 2MY8 "Nmr Structure Of Rrm-3 Domain Of Etr-3" 98.97 97 100.00 100.00 5.83e-63 PDB 4LJM "Crystal Structure Of C-terminal Rna Recognition Motif Of Human Etr3" 100.00 97 100.00 100.00 3.73e-64 DBJ BAE36341 "unnamed protein product [Mus musculus]" 95.88 238 100.00 100.00 7.26e-63 DBJ BAG58428 "unnamed protein product [Homo sapiens]" 95.88 403 100.00 100.00 6.02e-60 DBJ BAG59778 "unnamed protein product [Homo sapiens]" 95.88 314 100.00 100.00 1.42e-61 DBJ BAG63913 "unnamed protein product [Homo sapiens]" 95.88 280 100.00 100.00 1.92e-62 EMBL CAF96701 "unnamed protein product [Tetraodon nigroviridis]" 82.47 795 98.75 100.00 4.58e-47 EMBL CDQ91280 "unnamed protein product [Oncorhynchus mykiss]" 95.88 325 97.85 100.00 5.33e-61 GB AAF89096 "RNA binding protein NAPOR-3, partial [Rattus norvegicus]" 95.88 226 100.00 100.00 4.89e-62 GB AAH45035 "Cugbp2-A-prov protein [Xenopus laevis]" 95.88 536 100.00 100.00 3.81e-58 GB AAI36077 "LOC100125022 protein [Xenopus (Silurana) tropicalis]" 95.88 513 100.00 100.00 2.03e-58 GB AAP57761 "ELAV-type RNA-binding protein 3 variant 4 [Gallus gallus]" 95.88 488 100.00 100.00 1.28e-58 GB AAP57762 "ELAV-type RNA-binding protein 3 variant L [Gallus gallus]" 95.88 484 100.00 100.00 1.53e-58 REF NP_001079593 "CUGBP Elav-like family member 2 [Xenopus laevis]" 95.88 536 100.00 100.00 3.81e-58 REF NP_001096417 "CUGBP Elav-like family member 2 [Xenopus (Silurana) tropicalis]" 95.88 513 100.00 100.00 2.03e-58 REF NP_001279263 "CUGBP, Elav-like family member 2 [Callorhinchus milii]" 95.88 513 98.92 100.00 1.50e-57 REF XP_004574118 "PREDICTED: CUGBP Elav-like family member 1 isoform X1 [Maylandia zebra]" 95.88 511 97.85 100.00 3.05e-57 REF XP_004574119 "PREDICTED: CUGBP Elav-like family member 1 isoform X2 [Maylandia zebra]" 95.88 510 97.85 100.00 3.09e-57 SP A4IIM2 "RecName: Full=CUGBP Elav-like family member 2; Short=CELF-2; AltName: Full=Bruno-like protein 3; AltName: Full=CUG triplet repe" 95.88 513 100.00 100.00 2.03e-58 SP Q7T2T1 "RecName: Full=CUGBP Elav-like family member 2; Short=CELF-2; AltName: Full=Bruno-like protein 3; AltName: Full=CUG triplet repe" 95.88 484 100.00 100.00 1.53e-58 SP Q7ZXE2 "RecName: Full=CUGBP Elav-like family member 2; Short=CELF-2; AltName: Full=Bruno-like protein 3; AltName: Full=CUG triplet repe" 95.88 536 100.00 100.00 3.81e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli BL21 Codonplus 'pET 28a' 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 $entity 1 mM '[U-99% 13C; U-99% 15N]' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' urea 6 M 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-99% 15N]' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' urea 6 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 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' 0.02 . M pH 6.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RRM3 intermediate state' _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 1 394 1 GLY HA2 H 3.90 0.02 1 2 394 1 GLY H H 8.29 0.02 1 3 394 1 GLY C C 173.8 0.3 1 4 394 1 GLY CA C 44.9 0.3 1 5 394 1 GLY N N 109.9 0.3 1 6 395 2 SER H H 8.20 0.02 1 7 395 2 SER HA H 4.30 0.02 1 8 395 2 SER HB3 H 3.74 0.02 1 9 395 2 SER C C 173.9 0.3 1 10 395 2 SER CA C 57.9 0.3 1 11 395 2 SER CB C 63.4 0.3 1 12 395 2 SER N N 115.5 0.3 1 13 396 3 HIS H H 8.12 0.02 1 14 396 3 HIS HA H 4.56 0.02 1 15 396 3 HIS HB3 H 3.06 0.02 1 16 396 3 HIS C C 174.1 0.3 1 17 396 3 HIS CA C 53.7 0.3 1 18 396 3 HIS CB C 32.2 0.3 1 19 396 3 HIS N N 123.5 0.3 1 20 397 4 MET H H 8.30 0.02 1 21 397 4 MET HA H 4.32 0.02 1 22 397 4 MET HB3 H 2.35 0.02 1 23 397 4 MET HG2 H 1.89 0.02 1 24 397 4 MET C C 175.4 0.3 1 25 397 4 MET CA C 55.0 0.3 1 26 397 4 MET CB C 32.5 0.3 1 27 397 4 MET N N 121.2 0.3 1 28 398 5 GLN H H 8.54 0.02 1 29 398 5 GLN HA H 4.19 0.02 1 30 398 5 GLN HB3 H 1.76 0.02 1 31 398 5 GLN HG2 H 2.04 0.02 2 32 398 5 GLN HG3 H 2.11 0.02 2 33 398 5 GLN HE21 H 6.58 0.02 1 34 398 5 GLN HE22 H 7.33 0.02 1 35 398 5 GLN C C 174.8 0.3 1 36 398 5 GLN CA C 55.2 0.3 1 37 398 5 GLN CB C 28.9 0.3 1 38 398 5 GLN CG C 33.1 0.3 1 39 398 5 GLN N N 122.1 0.3 1 40 398 5 GLN NE2 N 110.7 0.3 1 41 399 6 LYS H H 8.18 0.02 1 42 399 6 LYS HA H 4.22 0.02 1 43 399 6 LYS HB3 H 1.66 0.02 1 44 399 6 LYS HG2 H 1.28 0.02 1 45 399 6 LYS HD2 H 1.58 0.02 1 46 399 6 LYS HE2 H 2.89 0.02 1 47 399 6 LYS C C 174.8 0.3 1 48 399 6 LYS CA C 55.6 0.3 1 49 399 6 LYS CB C 33.0 0.3 1 50 399 6 LYS CG C 24.3 0.3 1 51 399 6 LYS CD C 28.7 0.3 1 52 399 6 LYS CE C 41.7 0.3 1 53 399 6 LYS N N 123.0 0.3 1 54 400 7 GLU H H 8.35 0.02 1 55 400 7 GLU HA H 4.43 0.02 1 56 400 7 GLU HB2 H 1.83 0.02 2 57 400 7 GLU HB3 H 2.10 0.02 2 58 400 7 GLU HG2 H 2.07 0.02 2 59 400 7 GLU HG3 H 2.22 0.02 2 60 400 7 GLU C C 176.4 0.3 1 61 400 7 GLU CA C 55.4 0.3 1 62 400 7 GLU CB C 31.4 0.3 1 63 400 7 GLU CG C 35.9 0.3 1 64 400 7 GLU N N 122.0 0.3 1 65 401 8 GLY H H 9.05 0.02 1 66 401 8 GLY HA2 H 4.13 0.02 2 67 401 8 GLY HA3 H 4.26 0.02 2 68 401 8 GLY C C 171.5 0.3 1 69 401 8 GLY CA C 43.7 0.3 1 70 401 8 GLY N N 109.5 0.3 1 71 402 9 PRO HA H 4.42 0.02 1 72 402 9 PRO HB3 H 2.30 0.02 1 73 402 9 PRO HG2 H 1.98 0.02 2 74 402 9 PRO HG3 H 1.56 0.02 2 75 402 9 PRO HD2 H 3.59 0.02 2 76 402 9 PRO HD3 H 3.44 0.02 2 77 402 9 PRO C C 173.9 0.3 1 78 402 9 PRO CA C 61.9 0.3 1 79 402 9 PRO CB C 32.2 0.3 1 80 402 9 PRO CG C 26.5 0.3 1 81 402 9 PRO CD C 48.5 0.3 1 82 403 10 GLU H H 8.42 0.02 1 83 403 10 GLU HA H 3.96 0.02 1 84 403 10 GLU HB2 H 1.91 0.02 2 85 403 10 GLU HB3 H 1.97 0.02 2 86 403 10 GLU HG2 H 2.26 0.02 1 87 403 10 GLU C C 177.3 0.3 1 88 403 10 GLU CA C 58.1 0.3 1 89 403 10 GLU CB C 29.0 0.3 1 90 403 10 GLU CG C 35.6 0.3 1 91 403 10 GLU N N 119.6 0.3 1 92 404 11 GLY H H 8.50 0.02 1 93 404 11 GLY HA2 H 4.34 0.02 2 94 404 11 GLY HA3 H 3.70 0.02 2 95 404 11 GLY C C 173.3 0.3 1 96 404 11 GLY CA C 44.9 0.3 1 97 404 11 GLY N N 112.8 0.3 1 98 405 12 ALA H H 8.36 0.02 1 99 405 12 ALA HA H 4.55 0.02 1 100 405 12 ALA HB H 1.07 0.02 1 101 405 12 ALA C C 174.1 0.3 1 102 405 12 ALA CA C 50.5 0.3 1 103 405 12 ALA CB C 20.8 0.3 1 104 405 12 ALA N N 120.0 0.3 1 105 406 13 ASN H H 7.69 0.02 1 106 406 13 ASN HA H 5.19 0.02 1 107 406 13 ASN HB2 H 2.45 0.02 2 108 406 13 ASN HB3 H 2.74 0.02 2 109 406 13 ASN HD21 H 6.56 0.02 1 110 406 13 ASN HD22 H 7.63 0.02 1 111 406 13 ASN C C 172.9 0.3 1 112 406 13 ASN CA C 52.6 0.3 1 113 406 13 ASN CB C 40.9 0.3 1 114 406 13 ASN N N 115.5 0.3 1 115 406 13 ASN ND2 N 117.7 0.3 1 116 407 14 LEU H H 9.29 0.02 1 117 407 14 LEU HA H 4.96 0.02 1 118 407 14 LEU HB2 H 0.86 0.02 2 119 407 14 LEU HB3 H 1.46 0.02 2 120 407 14 LEU HG H 0.69 0.02 1 121 407 14 LEU HD2 H 0.67 0.02 1 122 407 14 LEU C C 174.9 0.3 1 123 407 14 LEU CA C 53.1 0.3 1 124 407 14 LEU CB C 45.4 0.3 1 125 407 14 LEU CG C 26.1 0.3 1 126 407 14 LEU CD2 C 24.9 0.3 1 127 407 14 LEU N N 123.4 0.3 1 128 408 15 PHE H H 9.15 0.02 1 129 408 15 PHE HA H 5.30 0.02 1 130 408 15 PHE HB2 H 2.77 0.02 2 131 408 15 PHE HB3 H 2.80 0.02 2 132 408 15 PHE HD2 H 7.32 0.02 1 133 408 15 PHE HE2 H 6.87 0.02 1 134 408 15 PHE C C 174.2 0.3 1 135 408 15 PHE CA C 56.3 0.3 1 136 408 15 PHE CB C 42.7 0.3 1 137 408 15 PHE CD1 C 131.3 0.3 1 138 408 15 PHE CE2 C 130.6 0.3 1 139 408 15 PHE N N 118.7 0.3 1 140 409 16 ILE H H 8.38 0.02 1 141 409 16 ILE HA H 4.97 0.02 1 142 409 16 ILE HB H 1.30 0.02 1 143 409 16 ILE HG12 H 0.88 0.02 2 144 409 16 ILE HG13 H 1.06 0.02 2 145 409 16 ILE HG2 H 0.85 0.02 1 146 409 16 ILE HD1 H 0.16 0.02 1 147 409 16 ILE C C 173.9 0.3 1 148 409 16 ILE CA C 59.0 0.3 1 149 409 16 ILE CB C 40.4 0.3 1 150 409 16 ILE CG1 C 28.6 0.3 1 151 409 16 ILE CG2 C 20.2 0.3 1 152 409 16 ILE CD1 C 15.7 0.3 1 153 409 16 ILE N N 120.8 0.3 1 154 410 17 TYR H H 9.44 0.02 1 155 410 17 TYR HA H 4.94 0.02 1 156 410 17 TYR HB2 H 2.41 0.02 2 157 410 17 TYR HB3 H 2.69 0.02 2 158 410 17 TYR HD2 H 6.74 0.02 1 159 410 17 TYR HE2 H 6.29 0.02 1 160 410 17 TYR C C 174.3 0.3 1 161 410 17 TYR CA C 56.2 0.3 1 162 410 17 TYR CB C 40.8 0.3 1 163 410 17 TYR CD1 C 133.1 0.3 1 164 410 17 TYR CE2 C 117.6 0.3 1 165 410 17 TYR N N 123.2 0.3 1 166 411 18 HIS H H 8.58 0.02 1 167 411 18 HIS HA H 4.45 0.02 1 168 411 18 HIS HB2 H 3.91 0.02 2 169 411 18 HIS HB3 H 3.00 0.02 2 170 411 18 HIS HD2 H 6.97 0.02 1 171 411 18 HIS C C 173.3 0.3 1 172 411 18 HIS CA C 55.9 0.3 1 173 411 18 HIS CB C 26.2 0.3 1 174 411 18 HIS CD2 C 121.7 0.3 1 175 411 18 HIS N N 112.1 0.3 1 176 412 19 LEU H H 7.56 0.02 1 177 412 19 LEU HA H 3.96 0.02 1 178 412 19 LEU HB2 H 1.04 0.02 2 179 412 19 LEU HB3 H 1.10 0.02 2 180 412 19 LEU HG H 0.82 0.02 1 181 412 19 LEU HD2 H 0.63 0.02 1 182 412 19 LEU C C 175.1 0.3 1 183 412 19 LEU CA C 52.4 0.3 1 184 412 19 LEU CB C 42.0 0.3 1 185 412 19 LEU CG C 24.9 0.3 1 186 412 19 LEU CD2 C 25.7 0.3 1 187 412 19 LEU N N 115.1 0.3 1 188 413 20 PRO HA H 4.27 0.02 1 189 413 20 PRO HB3 H 2.30 0.02 1 190 413 20 PRO HG2 H 1.23 0.02 2 191 413 20 PRO HG3 H 1.59 0.02 2 192 413 20 PRO HD2 H 3.28 0.02 1 193 413 20 PRO C C 177.6 0.3 1 194 413 20 PRO CA C 62.3 0.3 1 195 413 20 PRO CB C 32.2 0.3 1 196 413 20 PRO CG C 30.0 0.3 1 197 413 20 PRO CD C 49.2 0.3 1 198 414 21 GLN H H 9.17 0.02 1 199 414 21 GLN HA H 4.08 0.02 1 200 414 21 GLN HB2 H 2.05 0.02 2 201 414 21 GLN HB3 H 1.96 0.02 2 202 414 21 GLN HG2 H 2.43 0.02 2 203 414 21 GLN HG3 H 2.32 0.02 2 204 414 21 GLN HE21 H 6.73 0.02 1 205 414 21 GLN HE22 H 7.25 0.02 1 206 414 21 GLN C C 175.4 0.3 1 207 414 21 GLN CA C 57.0 0.3 1 208 414 21 GLN CB C 28.5 0.3 1 209 414 21 GLN CG C 35.9 0.3 1 210 414 21 GLN N N 125.5 0.3 1 211 414 21 GLN NE2 N 111.4 0.3 1 212 415 22 GLU H H 9.39 0.02 1 213 415 22 GLU HA H 4.26 0.02 1 214 415 22 GLU HB2 H 1.99 0.02 2 215 415 22 GLU HB3 H 2.09 0.02 2 216 415 22 GLU HG2 H 2.30 0.02 1 217 415 22 GLU C C 176.7 0.3 1 218 415 22 GLU CA C 58.7 0.3 1 219 415 22 GLU CB C 28.3 0.3 1 220 415 22 GLU CG C 36.0 0.3 1 221 415 22 GLU N N 115.3 0.3 1 222 416 23 PHE H H 7.61 0.02 1 223 416 23 PHE HA H 4.61 0.02 1 224 416 23 PHE HB2 H 3.37 0.02 2 225 416 23 PHE HB3 H 2.79 0.02 2 226 416 23 PHE HD1 H 6.94 0.02 1 227 416 23 PHE HE1 H 7.30 0.02 1 228 416 23 PHE C C 176.4 0.3 1 229 416 23 PHE CA C 57.4 0.3 1 230 416 23 PHE CB C 38.7 0.3 1 231 416 23 PHE CD2 C 129.6 0.3 1 232 416 23 PHE CE1 C 131.6 0.3 1 233 416 23 PHE N N 121.7 0.3 1 234 417 24 GLY H H 9.74 0.02 1 235 417 24 GLY HA2 H 3.81 0.02 2 236 417 24 GLY HA3 H 4.57 0.02 2 237 417 24 GLY C C 174.3 0.3 1 238 417 24 GLY CA C 42.9 0.3 1 239 417 24 GLY N N 113.0 0.3 1 240 418 25 ASP H H 8.68 0.02 1 241 418 25 ASP HA H 3.94 0.02 1 242 418 25 ASP HB2 H 2.69 0.02 2 243 418 25 ASP HB3 H 2.55 0.02 2 244 418 25 ASP C C 177.9 0.3 1 245 418 25 ASP CA C 57.6 0.3 1 246 418 25 ASP CB C 39.7 0.3 1 247 418 25 ASP N N 121.5 0.3 1 248 419 26 GLN H H 8.78 0.02 1 249 419 26 GLN HA H 3.91 0.02 1 250 419 26 GLN HB2 H 1.89 0.02 2 251 419 26 GLN HB3 H 1.97 0.02 2 252 419 26 GLN HG2 H 2.29 0.02 1 253 419 26 GLN HE21 H 6.74 0.02 1 254 419 26 GLN HE22 H 7.45 0.02 1 255 419 26 GLN C C 177.6 0.3 1 256 419 26 GLN CA C 58.0 0.3 1 257 419 26 GLN CB C 27.4 0.3 1 258 419 26 GLN CG C 33.3 0.3 1 259 419 26 GLN N N 116.4 0.3 1 260 419 26 GLN NE2 N 112.1 0.3 1 261 420 27 ASP H H 7.21 0.02 1 262 420 27 ASP HA H 4.01 0.02 1 263 420 27 ASP HB3 H 2.06 0.02 1 264 420 27 ASP C C 178.0 0.3 1 265 420 27 ASP CA C 56.7 0.3 1 266 420 27 ASP CB C 39.8 0.3 1 267 420 27 ASP N N 117.5 0.3 1 268 421 28 ILE H H 7.61 0.02 1 269 421 28 ILE HA H 4.08 0.02 1 270 421 28 ILE HB H 1.66 0.02 1 271 421 28 ILE HG12 H 1.44 0.02 2 272 421 28 ILE HG13 H 1.17 0.02 2 273 421 28 ILE HG2 H 0.80 0.02 1 274 421 28 ILE HD1 H 0.58 0.02 1 275 421 28 ILE C C 176.5 0.3 1 276 421 28 ILE CA C 64.0 0.3 1 277 421 28 ILE CB C 37.3 0.3 1 278 421 28 ILE CG1 C 28.6 0.3 1 279 421 28 ILE CG2 C 20.1 0.3 1 280 421 28 ILE CD1 C 13.7 0.3 1 281 421 28 ILE N N 117.0 0.3 1 282 422 29 LEU H H 7.87 0.02 1 283 422 29 LEU HA H 3.76 0.02 1 284 422 29 LEU HB2 H 1.57 0.02 2 285 422 29 LEU HB3 H 1.76 0.02 2 286 422 29 LEU HG H 1.43 0.02 1 287 422 29 LEU HD2 H 0.78 0.02 1 288 422 29 LEU C C 177.8 0.3 1 289 422 29 LEU CA C 58.6 0.3 1 290 422 29 LEU CB C 41.2 0.3 1 291 422 29 LEU CG C 26.6 0.3 1 292 422 29 LEU CD2 C 23.1 0.3 1 293 422 29 LEU N N 123.2 0.3 1 294 423 30 GLN H H 7.86 0.02 1 295 423 30 GLN HA H 3.88 0.02 1 296 423 30 GLN HB3 H 2.03 0.02 1 297 423 30 GLN HG2 H 2.32 0.02 2 298 423 30 GLN HG3 H 2.41 0.02 2 299 423 30 GLN HE21 H 6.74 0.02 1 300 423 30 GLN HE22 H 7.72 0.02 1 301 423 30 GLN C C 177.8 0.3 1 302 423 30 GLN CA C 58.6 0.3 1 303 423 30 GLN CB C 27.9 0.3 1 304 423 30 GLN CG C 33.6 0.3 1 305 423 30 GLN N N 115.6 0.3 1 306 423 30 GLN NE2 N 112.1 0.3 1 307 424 31 MET H H 7.56 0.02 1 308 424 31 MET HA H 3.91 0.02 1 309 424 31 MET HB3 H 1.91 0.02 1 310 424 31 MET HG2 H 2.25 0.02 1 311 424 31 MET C C 175.5 0.3 1 312 424 31 MET CA C 57.8 0.3 1 313 424 31 MET CB C 34.3 0.3 1 314 424 31 MET CG C 34.0 0.3 1 315 424 31 MET N N 115.5 0.3 1 316 425 32 PHE H H 7.68 0.02 1 317 425 32 PHE HA H 4.70 0.02 1 318 425 32 PHE HB2 H 3.48 0.02 2 319 425 32 PHE HB3 H 2.64 0.02 2 320 425 32 PHE HD2 H 7.88 0.02 1 321 425 32 PHE HE2 H 6.88 0.02 1 322 425 32 PHE C C 177.3 0.3 1 323 425 32 PHE CA C 59.9 0.3 1 324 425 32 PHE CB C 38.5 0.3 1 325 425 32 PHE CD1 C 132.1 0.3 1 326 425 32 PHE CE2 C 129.8 0.3 1 327 425 32 PHE N N 112.3 0.3 1 328 426 33 MET H H 8.54 0.02 1 329 426 33 MET HA H 4.63 0.02 1 330 426 33 MET HB3 H 2.12 0.02 1 331 426 33 MET HG2 H 2.69 0.02 1 332 426 33 MET HE H 0.64 0.02 1 333 426 33 MET C C 173.8 0.3 1 334 426 33 MET CA C 59.1 0.3 1 335 426 33 MET CB C 31.8 0.3 1 336 426 33 MET CG C 31.7 0.3 1 337 426 33 MET CE C 22.1 0.3 1 338 426 33 MET N N 127.4 0.3 1 339 427 34 PRO HA H 4.01 0.02 1 340 427 34 PRO HB3 H 1.81 0.02 1 341 427 34 PRO HG2 H 1.51 0.02 2 342 427 34 PRO HG3 H 1.55 0.02 2 343 427 34 PRO HD2 H 2.80 0.02 1 344 427 34 PRO C C 176.8 0.3 1 345 427 34 PRO CA C 65.2 0.3 1 346 427 34 PRO CB C 30.6 0.3 1 347 427 34 PRO CG C 27.5 0.3 1 348 427 34 PRO CD C 51.2 0.3 1 349 428 35 PHE H H 6.56 0.02 1 350 428 35 PHE HA H 4.27 0.02 1 351 428 35 PHE HB2 H 3.08 0.02 2 352 428 35 PHE HB3 H 2.73 0.02 2 353 428 35 PHE HD2 H 7.18 0.02 1 354 428 35 PHE HE2 H 7.08 0.02 1 355 428 35 PHE C C 174.6 0.3 1 356 428 35 PHE CA C 57.7 0.3 1 357 428 35 PHE CB C 38.0 0.3 1 358 428 35 PHE CD1 C 130.7 0.3 1 359 428 35 PHE CE2 C 131.4 0.3 1 360 428 35 PHE N N 110.0 0.3 1 361 429 36 GLY H H 7.65 0.02 1 362 429 36 GLY HA2 H 4.13 0.02 2 363 429 36 GLY HA3 H 3.81 0.02 2 364 429 36 GLY C C 170.1 0.3 1 365 429 36 GLY CA C 44.4 0.3 1 366 429 36 GLY N N 105.5 0.3 1 367 430 37 ASN H H 9.02 0.02 1 368 430 37 ASN HA H 4.63 0.02 1 369 430 37 ASN HB3 H 2.72 0.02 1 370 430 37 ASN HD21 H 6.80 0.02 1 371 430 37 ASN HD22 H 7.84 0.02 1 372 430 37 ASN C C 173.2 0.3 1 373 430 37 ASN CA C 52.6 0.3 1 374 430 37 ASN CB C 37.2 0.3 1 375 430 37 ASN N N 117.4 0.3 1 376 430 37 ASN ND2 N 114.0 0.3 1 377 431 38 VAL H H 8.48 0.02 1 378 431 38 VAL HA H 3.75 0.02 1 379 431 38 VAL HB H 1.79 0.02 1 380 431 38 VAL HG1 H 0.65 0.02 1 381 431 38 VAL HG2 H 0.50 0.02 1 382 431 38 VAL C C 176.4 0.3 1 383 431 38 VAL CA C 61.8 0.3 1 384 431 38 VAL CB C 31.9 0.3 1 385 431 38 VAL CG1 C 22.2 0.3 1 386 431 38 VAL CG2 C 22.5 0.3 1 387 431 38 VAL N N 128.0 0.3 1 388 432 39 ILE H H 8.84 0.02 1 389 432 39 ILE HA H 3.92 0.02 1 390 432 39 ILE HB H 1.64 0.02 1 391 432 39 ILE HG13 H 1.15 0.02 1 392 432 39 ILE HG2 H 0.64 0.02 1 393 432 39 ILE HD1 H 0.55 0.02 1 394 432 39 ILE C C 176.1 0.3 1 395 432 39 ILE CA C 62.5 0.3 1 396 432 39 ILE CB C 37.4 0.3 1 397 432 39 ILE CG1 C 26.8 0.3 1 398 432 39 ILE CG2 C 17.0 0.3 1 399 432 39 ILE CD1 C 12.7 0.3 1 400 432 39 ILE N N 128.0 0.3 1 401 433 40 SER H H 7.28 0.02 1 402 433 40 SER HA H 4.44 0.02 1 403 433 40 SER HB2 H 3.69 0.02 2 404 433 40 SER HB3 H 3.63 0.02 2 405 433 40 SER C C 171.0 0.3 1 406 433 40 SER CA C 57.3 0.3 1 407 433 40 SER CB C 65.2 0.3 1 408 433 40 SER N N 113.6 0.3 1 409 434 41 ALA H H 8.27 0.02 1 410 434 41 ALA HA H 4.91 0.02 1 411 434 41 ALA HB H 1.06 0.02 1 412 434 41 ALA C C 174.6 0.3 1 413 434 41 ALA CA C 51.0 0.3 1 414 434 41 ALA CB C 21.2 0.3 1 415 434 41 ALA N N 125.7 0.3 1 416 435 42 LYS H H 8.49 0.02 1 417 435 42 LYS HA H 4.47 0.02 1 418 435 42 LYS HB3 H 1.32 0.02 1 419 435 42 LYS HG2 H 0.92 0.02 2 420 435 42 LYS HG3 H 0.84 0.02 2 421 435 42 LYS HD2 H 1.31 0.02 1 422 435 42 LYS HE2 H 2.68 0.02 1 423 435 42 LYS C C 173.8 0.3 1 424 435 42 LYS CA C 53.7 0.3 1 425 435 42 LYS CB C 36.4 0.3 1 426 435 42 LYS CE C 41.4 0.3 1 427 435 42 LYS N N 120.9 0.3 1 428 436 43 VAL H H 8.39 0.02 1 429 436 43 VAL HA H 3.92 0.02 1 430 436 43 VAL HB H 1.75 0.02 1 431 436 43 VAL HG1 H 0.82 0.02 1 432 436 43 VAL HG2 H 0.67 0.02 1 433 436 43 VAL C C 175.1 0.3 1 434 436 43 VAL CA C 63.6 0.3 1 435 436 43 VAL CB C 33.5 0.3 1 436 436 43 VAL CG1 C 20.8 0.3 1 437 436 43 VAL CG2 C 22.0 0.3 1 438 436 43 VAL N N 122.2 0.3 1 439 437 44 PHE H H 8.25 0.02 1 440 437 44 PHE HA H 4.40 0.02 1 441 437 44 PHE HB2 H 1.97 0.02 2 442 437 44 PHE HB3 H 2.01 0.02 2 443 437 44 PHE HD2 H 6.59 0.02 1 444 437 44 PHE HE2 H 7.05 0.02 1 445 437 44 PHE C C 173.6 0.3 1 446 437 44 PHE CA C 57.7 0.3 1 447 437 44 PHE CB C 39.0 0.3 1 448 437 44 PHE CD1 C 131.8 0.3 1 449 437 44 PHE CE2 C 130.4 0.3 1 450 437 44 PHE N N 125.9 0.3 1 451 438 45 ILE H H 8.52 0.02 1 452 438 45 ILE HA H 4.46 0.02 1 453 438 45 ILE HB H 1.68 0.02 1 454 438 45 ILE HG13 H 1.21 0.02 1 455 438 45 ILE HG2 H 0.66 0.02 1 456 438 45 ILE HD1 H 0.71 0.02 1 457 438 45 ILE C C 175.7 0.3 1 458 438 45 ILE CA C 58.3 0.3 1 459 438 45 ILE CB C 39.7 0.3 1 460 438 45 ILE CG1 C 26.6 0.3 1 461 438 45 ILE CG2 C 16.7 0.3 1 462 438 45 ILE CD1 C 11.2 0.3 1 463 438 45 ILE N N 121.9 0.3 1 464 439 46 ASP H H 8.73 0.02 1 465 439 46 ASP HA H 4.58 0.02 1 466 439 46 ASP HB2 H 3.19 0.02 2 467 439 46 ASP HB3 H 2.42 0.02 2 468 439 46 ASP C C 176.3 0.3 1 469 439 46 ASP CA C 53.6 0.3 1 470 439 46 ASP CB C 42.3 0.3 1 471 439 46 ASP N N 126.5 0.3 1 472 440 47 LYS H H 8.93 0.02 1 473 440 47 LYS HA H 4.07 0.02 1 474 440 47 LYS HB3 H 1.85 0.02 1 475 440 47 LYS HG2 H 1.47 0.02 1 476 440 47 LYS HD2 H 1.65 0.02 1 477 440 47 LYS HE2 H 2.97 0.02 1 478 440 47 LYS C C 176.9 0.3 1 479 440 47 LYS CA C 57.8 0.3 1 480 440 47 LYS CB C 32.1 0.3 1 481 440 47 LYS CG C 24.7 0.3 1 482 440 47 LYS CD C 28.8 0.3 1 483 440 47 LYS CE C 43.9 0.3 1 484 440 47 LYS N N 127.3 0.3 1 485 441 48 GLN H H 8.65 0.02 1 486 441 48 GLN HA H 4.23 0.02 1 487 441 48 GLN HB2 H 2.14 0.02 2 488 441 48 GLN HB3 H 2.19 0.02 2 489 441 48 GLN HG2 H 2.31 0.02 2 490 441 48 GLN HG3 H 2.38 0.02 2 491 441 48 GLN HE21 H 6.79 0.02 1 492 441 48 GLN HE22 H 7.57 0.02 1 493 441 48 GLN C C 177.2 0.3 1 494 441 48 GLN CA C 57.6 0.3 1 495 441 48 GLN CB C 28.8 0.3 1 496 441 48 GLN CG C 34.0 0.3 1 497 441 48 GLN N N 117.4 0.3 1 498 441 48 GLN NE2 N 112.3 0.3 1 499 442 49 THR H H 7.83 0.02 1 500 442 49 THR HA H 4.29 0.02 1 501 442 49 THR HB H 4.25 0.02 1 502 442 49 THR HG2 H 1.10 0.02 1 503 442 49 THR C C 175.1 0.3 1 504 442 49 THR CA C 61.2 0.3 1 505 442 49 THR CB C 70.3 0.3 1 506 442 49 THR CG2 C 23.6 0.3 1 507 442 49 THR N N 107.3 0.3 1 508 443 50 ASN H H 8.47 0.02 1 509 443 50 ASN HA H 4.30 0.02 1 510 443 50 ASN HB2 H 3.07 0.02 2 511 443 50 ASN HB3 H 2.74 0.02 2 512 443 50 ASN HD21 H 6.67 0.02 1 513 443 50 ASN HD22 H 7.39 0.02 1 514 443 50 ASN C C 173.4 0.3 1 515 443 50 ASN CA C 54.3 0.3 1 516 443 50 ASN CB C 37.6 0.3 1 517 443 50 ASN N N 117.3 0.3 1 518 443 50 ASN ND2 N 112.2 0.3 1 519 444 51 LEU H H 7.66 0.02 1 520 444 51 LEU HA H 4.56 0.02 1 521 444 51 LEU HB2 H 1.38 0.02 2 522 444 51 LEU HB3 H 1.64 0.02 2 523 444 51 LEU HG H 0.84 0.02 1 524 444 51 LEU HD2 H 0.82 0.02 1 525 444 51 LEU C C 176.7 0.3 1 526 444 51 LEU CA C 53.3 0.3 1 527 444 51 LEU CB C 43.5 0.3 1 528 444 51 LEU CG C 24.5 0.3 1 529 444 51 LEU CD2 C 22.5 0.3 1 530 444 51 LEU N N 118.0 0.3 1 531 445 52 SER H H 8.84 0.02 1 532 445 52 SER HA H 4.46 0.02 1 533 445 52 SER HB2 H 3.94 0.02 2 534 445 52 SER HB3 H 4.05 0.02 2 535 445 52 SER C C 176.5 0.3 1 536 445 52 SER CA C 57.9 0.3 1 537 445 52 SER CB C 63.5 0.3 1 538 445 52 SER N N 115.5 0.3 1 539 446 53 LYS H H 9.23 0.02 1 540 446 53 LYS HA H 4.50 0.02 1 541 446 53 LYS HB2 H 1.59 0.02 2 542 446 53 LYS HB3 H 1.62 0.02 2 543 446 53 LYS C C 176.1 0.3 1 544 446 53 LYS CA C 56.3 0.3 1 545 446 53 LYS CB C 32.2 0.3 1 546 446 53 LYS N N 125.2 0.3 1 547 447 54 CYS H H 10.02 0.02 1 548 447 54 CYS HB3 H 3.45 0.02 1 549 447 54 CYS C C 172.5 0.3 1 550 447 54 CYS CA C 60.4 0.3 1 551 447 54 CYS CB C 24.9 0.3 1 552 447 54 CYS N N 113.0 0.3 1 553 448 55 PHE H H 7.81 0.02 1 554 448 55 PHE HA H 5.34 0.02 1 555 448 55 PHE HB3 H 3.20 0.02 1 556 448 55 PHE HD1 H 6.96 0.02 1 557 448 55 PHE HE1 H 6.87 0.02 1 558 448 55 PHE C C 172.4 0.3 1 559 448 55 PHE CA C 54.7 0.3 1 560 448 55 PHE CB C 42.0 0.3 1 561 448 55 PHE CD2 C 132.2 0.3 1 562 448 55 PHE CE1 C 131.2 0.3 1 563 448 55 PHE N N 115.2 0.3 1 564 449 56 GLY H H 9.31 0.02 1 565 449 56 GLY HA2 H 4.40 0.02 2 566 449 56 GLY HA3 H 3.58 0.02 2 567 449 56 GLY C C 170.1 0.3 1 568 449 56 GLY CA C 45.2 0.3 1 569 449 56 GLY N N 107.7 0.3 1 570 450 57 PHE H H 8.76 0.02 1 571 450 57 PHE HA H 5.43 0.02 1 572 450 57 PHE HB2 H 2.92 0.02 2 573 450 57 PHE HB3 H 2.54 0.02 2 574 450 57 PHE HD2 H 6.59 0.02 1 575 450 57 PHE HE2 H 7.05 0.02 1 576 450 57 PHE C C 172.8 0.3 1 577 450 57 PHE CA C 55.0 0.3 1 578 450 57 PHE CB C 43.6 0.3 1 579 450 57 PHE CD1 C 131.6 0.3 1 580 450 57 PHE CE2 C 130.4 0.3 1 581 450 57 PHE N N 119.9 0.3 1 582 451 58 VAL H H 7.93 0.02 1 583 451 58 VAL HA H 4.29 0.02 1 584 451 58 VAL HB H 0.95 0.02 1 585 451 58 VAL HG1 H 0.09 0.02 1 586 451 58 VAL HG2 H 0.10 0.02 1 587 451 58 VAL C C 172.4 0.3 1 588 451 58 VAL CA C 59.8 0.3 1 589 451 58 VAL CB C 36.1 0.3 1 590 451 58 VAL CG1 C 20.5 0.3 1 591 451 58 VAL CG2 C 21.5 0.3 1 592 451 58 VAL N N 123.8 0.3 1 593 452 59 SER H H 8.54 0.02 1 594 452 59 SER HA H 5.12 0.02 1 595 452 59 SER HB2 H 3.60 0.02 2 596 452 59 SER HB3 H 3.88 0.02 2 597 452 59 SER C C 173.2 0.3 1 598 452 59 SER CA C 55.7 0.3 1 599 452 59 SER CB C 66.1 0.3 1 600 452 59 SER N N 119.6 0.3 1 601 453 60 TYR H H 8.38 0.02 1 602 453 60 TYR HA H 5.38 0.02 1 603 453 60 TYR HB2 H 3.33 0.02 2 604 453 60 TYR HB3 H 2.79 0.02 2 605 453 60 TYR HD1 H 6.68 0.02 1 606 453 60 TYR HE1 H 6.43 0.02 1 607 453 60 TYR C C 173.6 0.3 1 608 453 60 TYR CA C 56.5 0.3 1 609 453 60 TYR CB C 42.2 0.3 1 610 453 60 TYR CD2 C 132.0 0.3 1 611 453 60 TYR CE1 C 117.8 0.3 1 612 453 60 TYR N N 121.4 0.3 1 613 454 61 ASP H H 7.86 0.02 1 614 454 61 ASP HA H 4.49 0.02 1 615 454 61 ASP HB2 H 2.44 0.02 2 616 454 61 ASP HB3 H 3.19 0.02 2 617 454 61 ASP C C 176.1 0.3 1 618 454 61 ASP CA C 52.8 0.3 1 619 454 61 ASP CB C 40.4 0.3 1 620 454 61 ASP N N 113.3 0.3 1 621 455 62 ASN H H 7.20 0.02 1 622 455 62 ASN HA H 5.05 0.02 1 623 455 62 ASN HB2 H 2.88 0.02 2 624 455 62 ASN HB3 H 2.81 0.02 2 625 455 62 ASN HD21 H 7.17 0.02 1 626 455 62 ASN HD22 H 7.89 0.02 1 627 455 62 ASN C C 173.1 0.3 1 628 455 62 ASN CA C 50.7 0.3 1 629 455 62 ASN CB C 41.1 0.3 1 630 455 62 ASN N N 113.8 0.3 1 631 455 62 ASN ND2 N 114.6 0.3 1 632 456 63 PRO HA H 4.17 0.02 1 633 456 63 PRO HB2 H 2.03 0.02 2 634 456 63 PRO HB3 H 2.21 0.02 2 635 456 63 PRO HG2 H 2.11 0.02 1 636 456 63 PRO HD2 H 3.52 0.02 2 637 456 63 PRO HD3 H 3.98 0.02 2 638 456 63 PRO C C 177.3 0.3 1 639 456 63 PRO CA C 64.2 0.3 1 640 456 63 PRO CB C 32.3 0.3 1 641 456 63 PRO CG C 26.9 0.3 1 642 456 63 PRO CD C 51.1 0.3 1 643 457 64 VAL H H 8.12 0.02 1 644 457 64 VAL HA H 3.62 0.02 1 645 457 64 VAL HB H 2.03 0.02 1 646 457 64 VAL HG2 H 0.97 0.02 1 647 457 64 VAL C C 179.0 0.3 1 648 457 64 VAL CA C 65.9 0.3 1 649 457 64 VAL CB C 30.8 0.3 1 650 457 64 VAL CG1 C 21.8 0.3 1 651 457 64 VAL N N 120.9 0.3 1 652 458 65 SER H H 7.83 0.02 1 653 458 65 SER HA H 3.94 0.02 1 654 458 65 SER HB2 H 2.79 0.02 2 655 458 65 SER HB3 H 3.17 0.02 2 656 458 65 SER C C 173.6 0.3 1 657 458 65 SER CA C 61.1 0.3 1 658 458 65 SER CB C 62.4 0.3 1 659 458 65 SER N N 117.8 0.3 1 660 459 66 ALA H H 6.37 0.02 1 661 459 66 ALA HA H 3.75 0.02 1 662 459 66 ALA HB H 1.48 0.02 1 663 459 66 ALA C C 178.1 0.3 1 664 459 66 ALA CA C 54.5 0.3 1 665 459 66 ALA CB C 17.9 0.3 1 666 459 66 ALA N N 120.0 0.3 1 667 460 67 GLN H H 7.71 0.02 1 668 460 67 GLN HA H 3.83 0.02 1 669 460 67 GLN HB3 H 2.10 0.02 1 670 460 67 GLN HG2 H 2.43 0.02 1 671 460 67 GLN HE21 H 6.84 0.02 1 672 460 67 GLN HE22 H 7.56 0.02 1 673 460 67 GLN C C 178.0 0.3 1 674 460 67 GLN CA C 58.5 0.3 1 675 460 67 GLN CB C 27.4 0.3 1 676 460 67 GLN CG C 35.3 0.3 1 677 460 67 GLN N N 116.1 0.3 1 678 460 67 GLN NE2 N 111.8 0.3 1 679 461 68 ALA H H 7.88 0.02 1 680 461 68 ALA HA H 3.96 0.02 1 681 461 68 ALA HB H 1.54 0.02 1 682 461 68 ALA C C 179.5 0.3 1 683 461 68 ALA CA C 54.5 0.3 1 684 461 68 ALA CB C 17.5 0.3 1 685 461 68 ALA N N 122.8 0.3 1 686 462 69 ALA H H 7.86 0.02 1 687 462 69 ALA HA H 2.40 0.02 1 688 462 69 ALA HB H 1.41 0.02 1 689 462 69 ALA C C 179.4 0.3 1 690 462 69 ALA CA C 54.1 0.3 1 691 462 69 ALA CB C 18.7 0.3 1 692 462 69 ALA N N 121.4 0.3 1 693 463 70 ILE H H 8.09 0.02 1 694 463 70 ILE HA H 3.24 0.02 1 695 463 70 ILE HB H 1.67 0.02 1 696 463 70 ILE HG13 H 0.63 0.02 1 697 463 70 ILE HG2 H 0.88 0.02 1 698 463 70 ILE HD1 H 0.73 0.02 1 699 463 70 ILE C C 177.5 0.3 1 700 463 70 ILE CA C 66.0 0.3 1 701 463 70 ILE CB C 38.3 0.3 1 702 463 70 ILE CG1 C 29.9 0.3 1 703 463 70 ILE CG2 C 17.1 0.3 1 704 463 70 ILE CD1 C 13.7 0.3 1 705 463 70 ILE N N 118.6 0.3 1 706 464 71 GLN H H 7.78 0.02 1 707 464 71 GLN HA H 3.87 0.02 1 708 464 71 GLN HB3 H 2.03 0.02 1 709 464 71 GLN HG2 H 2.43 0.02 1 710 464 71 GLN HE21 H 6.79 0.02 1 711 464 71 GLN HE22 H 7.40 0.02 1 712 464 71 GLN C C 177.7 0.3 1 713 464 71 GLN CA C 58.2 0.3 1 714 464 71 GLN CB C 27.9 0.3 1 715 464 71 GLN CG C 35.4 0.3 1 716 464 71 GLN N N 117.0 0.3 1 717 464 71 GLN NE2 N 112.0 0.3 1 718 465 72 ALA H H 7.54 0.02 1 719 465 72 ALA HA H 4.23 0.02 1 720 465 72 ALA HB H 1.18 0.02 1 721 465 72 ALA C C 179.2 0.3 1 722 465 72 ALA CA C 53.8 0.3 1 723 465 72 ALA CB C 21.1 0.3 1 724 465 72 ALA N N 117.2 0.3 1 725 466 73 MET H H 8.23 0.02 1 726 466 73 MET HA H 4.82 0.02 1 727 466 73 MET HB3 H 1.81 0.02 1 728 466 73 MET HG2 H 2.02 0.02 1 729 466 73 MET C C 177.6 0.3 1 730 466 73 MET CA C 53.3 0.3 1 731 466 73 MET CB C 31.6 0.3 1 732 466 73 MET CG C 31.6 0.3 1 733 466 73 MET N N 110.8 0.3 1 734 467 74 ASN H H 8.56 0.02 1 735 467 74 ASN HA H 4.49 0.02 1 736 467 74 ASN HB2 H 3.05 0.02 2 737 467 74 ASN HB3 H 2.91 0.02 2 738 467 74 ASN HD21 H 6.98 0.02 1 739 467 74 ASN HD22 H 7.80 0.02 1 740 467 74 ASN C C 176.3 0.3 1 741 467 74 ASN CA C 56.2 0.3 1 742 467 74 ASN CB C 38.2 0.3 1 743 467 74 ASN N N 119.1 0.3 1 744 467 74 ASN ND2 N 114.6 0.3 1 745 468 75 GLY H H 8.93 0.02 1 746 468 75 GLY HA2 H 4.39 0.02 2 747 468 75 GLY HA3 H 3.59 0.02 2 748 468 75 GLY C C 172.8 0.3 1 749 468 75 GLY CA C 45.3 0.3 1 750 468 75 GLY N N 117.9 0.3 1 751 469 76 PHE H H 7.95 0.02 1 752 469 76 PHE HA H 4.19 0.02 1 753 469 76 PHE HB2 H 2.95 0.02 2 754 469 76 PHE HB3 H 3.21 0.02 2 755 469 76 PHE HD2 H 7.05 0.02 1 756 469 76 PHE HE2 H 7.23 0.02 1 757 469 76 PHE C C 174.4 0.3 1 758 469 76 PHE CA C 58.7 0.3 1 759 469 76 PHE CB C 40.6 0.3 1 760 469 76 PHE CD1 C 131.8 0.3 1 761 469 76 PHE CE2 C 131.2 0.3 1 762 469 76 PHE N N 123.3 0.3 1 763 470 77 GLN H H 8.33 0.02 1 764 470 77 GLN HA H 4.59 0.02 1 765 470 77 GLN HB2 H 2.10 0.02 2 766 470 77 GLN HB3 H 1.99 0.02 2 767 470 77 GLN HG2 H 2.04 0.02 1 768 470 77 GLN HE21 H 6.61 0.02 1 769 470 77 GLN HE22 H 7.26 0.02 1 770 470 77 GLN C C 174.1 0.3 1 771 470 77 GLN CA C 55.5 0.3 1 772 470 77 GLN CB C 28.8 0.3 1 773 470 77 GLN CG C 33.0 0.3 1 774 470 77 GLN N N 129.2 0.3 1 775 470 77 GLN NE2 N 111.8 0.3 1 776 471 78 ILE H H 8.44 0.02 1 777 471 78 ILE HA H 4.17 0.02 1 778 471 78 ILE HB H 1.68 0.02 1 779 471 78 ILE HG13 H 1.07 0.02 1 780 471 78 ILE HG2 H 0.83 0.02 1 781 471 78 ILE HD1 H 0.92 0.02 1 782 471 78 ILE C C 175.4 0.3 1 783 471 78 ILE CA C 59.6 0.3 1 784 471 78 ILE CB C 39.1 0.3 1 785 471 78 ILE CG1 C 27.2 0.3 1 786 471 78 ILE CG2 C 16.5 0.3 1 787 471 78 ILE CD1 C 14.3 0.3 1 788 471 78 ILE N N 126.3 0.3 1 789 472 79 GLY H H 8.98 0.02 1 790 472 79 GLY HA2 H 3.94 0.02 2 791 472 79 GLY HA3 H 3.61 0.02 2 792 472 79 GLY C C 174.7 0.3 1 793 472 79 GLY CA C 46.5 0.3 1 794 472 79 GLY N N 117.5 0.3 1 795 473 80 MET H H 9.07 0.02 1 796 473 80 MET HA H 4.38 0.02 1 797 473 80 MET HB2 H 1.94 0.02 2 798 473 80 MET HB3 H 2.22 0.02 2 799 473 80 MET HG2 H 2.46 0.02 2 800 473 80 MET HG3 H 2.59 0.02 2 801 473 80 MET C C 175.7 0.3 1 802 473 80 MET CA C 55.0 0.3 1 803 473 80 MET CB C 32.9 0.3 1 804 473 80 MET CG C 34.2 0.3 1 805 473 80 MET N N 124.1 0.3 1 806 474 81 LYS H H 7.77 0.02 1 807 474 81 LYS HA H 4.48 0.02 1 808 474 81 LYS HB2 H 1.82 0.02 2 809 474 81 LYS HB3 H 1.87 0.02 2 810 474 81 LYS HG2 H 1.23 0.02 2 811 474 81 LYS HG3 H 1.28 0.02 2 812 474 81 LYS HD2 H 1.37 0.02 1 813 474 81 LYS HE2 H 2.81 0.02 1 814 474 81 LYS C C 174.3 0.3 1 815 474 81 LYS CA C 54.6 0.3 1 816 474 81 LYS CB C 35.1 0.3 1 817 474 81 LYS CG C 24.8 0.3 1 818 474 81 LYS CD C 28.5 0.3 1 819 474 81 LYS CE C 41.9 0.3 1 820 474 81 LYS N N 118.7 0.3 1 821 475 82 ARG H H 8.35 0.02 1 822 475 82 ARG HA H 4.80 0.02 1 823 475 82 ARG HB3 H 1.52 0.02 1 824 475 82 ARG HG2 H 1.22 0.02 1 825 475 82 ARG HD2 H 3.06 0.02 2 826 475 82 ARG HD3 H 3.11 0.02 2 827 475 82 ARG C C 175.7 0.3 1 828 475 82 ARG CA C 54.0 0.3 1 829 475 82 ARG CB C 31.3 0.3 1 830 475 82 ARG CG C 28.1 0.3 1 831 475 82 ARG CD C 42.9 0.3 1 832 475 82 ARG N N 119.6 0.3 1 833 476 83 LEU H H 9.13 0.02 1 834 476 83 LEU HA H 4.43 0.02 1 835 476 83 LEU HB2 H 1.40 0.02 1 836 476 83 LEU HG H 0.93 0.02 1 837 476 83 LEU HD2 H 0.76 0.02 1 838 476 83 LEU C C 177.6 0.3 1 839 476 83 LEU CA C 55.5 0.3 1 840 476 83 LEU CB C 42.8 0.3 1 841 476 83 LEU CG C 25.5 0.3 1 842 476 83 LEU CD2 C 25.7 0.3 1 843 476 83 LEU N N 123.5 0.3 1 844 477 84 LYS H H 8.09 0.02 1 845 477 84 LYS HA H 5.16 0.02 1 846 477 84 LYS HB3 H 1.68 0.02 1 847 477 84 LYS HG2 H 1.20 0.02 1 848 477 84 LYS HD2 H 1.53 0.02 1 849 477 84 LYS HE2 H 2.75 0.02 1 850 477 84 LYS C C 174.1 0.3 1 851 477 84 LYS CA C 54.5 0.3 1 852 477 84 LYS CB C 34.9 0.3 1 853 477 84 LYS CG C 24.5 0.3 1 854 477 84 LYS CD C 28.8 0.3 1 855 477 84 LYS CE C 41.6 0.3 1 856 477 84 LYS N N 123.2 0.3 1 857 478 85 VAL H H 8.82 0.02 1 858 478 85 VAL HA H 4.90 0.02 1 859 478 85 VAL HB H 1.82 0.02 1 860 478 85 VAL HG1 H 0.98 0.02 1 861 478 85 VAL HG2 H 0.85 0.02 1 862 478 85 VAL C C 173.7 0.3 1 863 478 85 VAL CA C 61.0 0.3 1 864 478 85 VAL CB C 33.7 0.3 1 865 478 85 VAL CG1 C 21.3 0.3 1 866 478 85 VAL CG2 C 23.2 0.3 1 867 478 85 VAL N N 127.1 0.3 1 868 479 86 GLN H H 9.13 0.02 1 869 479 86 GLN HA H 4.81 0.02 1 870 479 86 GLN HB3 H 2.32 0.02 1 871 479 86 GLN HG2 H 2.43 0.02 1 872 479 86 GLN HE21 H 6.94 0.02 1 873 479 86 GLN HE22 H 7.56 0.02 1 874 479 86 GLN C C 173.6 0.3 1 875 479 86 GLN CA C 53.2 0.3 1 876 479 86 GLN CB C 33.5 0.3 1 877 479 86 GLN CG C 35.8 0.3 1 878 479 86 GLN N N 123.6 0.3 1 879 479 86 GLN NE2 N 112.9 0.3 1 880 480 87 LEU H H 8.84 0.02 1 881 480 87 LEU HA H 4.44 0.02 1 882 480 87 LEU HB2 H 1.53 0.02 1 883 480 87 LEU HG H 0.73 0.02 1 884 480 87 LEU HD2 H 0.78 0.02 1 885 480 87 LEU C C 177.1 0.3 1 886 480 87 LEU CA C 54.6 0.3 1 887 480 87 LEU CB C 42.4 0.3 1 888 480 87 LEU CG C 26.8 0.3 1 889 480 87 LEU CD2 C 23.7 0.3 1 890 480 87 LEU N N 123.2 0.3 1 891 481 88 LYS H H 8.40 0.02 1 892 481 88 LYS HA H 4.31 0.02 1 893 481 88 LYS HB2 H 1.26 0.02 2 894 481 88 LYS HB3 H 1.57 0.02 2 895 481 88 LYS HG2 H 1.27 0.02 1 896 481 88 LYS HD2 H 1.36 0.02 2 897 481 88 LYS HD3 H 1.43 0.02 2 898 481 88 LYS HE2 H 2.77 0.02 1 899 481 88 LYS C C 175.2 0.3 1 900 481 88 LYS CA C 56.7 0.3 1 901 481 88 LYS CB C 33.1 0.3 1 902 481 88 LYS CG C 24.5 0.3 1 903 481 88 LYS CD C 29.7 0.3 1 904 481 88 LYS CE C 43.8 0.3 1 905 481 88 LYS N N 124.5 0.3 1 906 482 89 ARG H H 8.77 0.02 1 907 482 89 ARG HA H 4.35 0.02 1 908 482 89 ARG HB2 H 1.63 0.02 2 909 482 89 ARG HB3 H 1.77 0.02 2 910 482 89 ARG HG2 H 1.52 0.02 1 911 482 89 ARG HD2 H 3.08 0.02 1 912 482 89 ARG C C 175.8 0.3 1 913 482 89 ARG CA C 55.6 0.3 1 914 482 89 ARG CB C 31.1 0.3 1 915 482 89 ARG CG C 26.5 0.3 1 916 482 89 ARG CD C 42.9 0.3 1 917 482 89 ARG N N 126.6 0.3 1 918 483 90 SER H H 8.61 0.02 1 919 483 90 SER HA H 4.40 0.02 1 920 483 90 SER HB3 H 3.76 0.02 1 921 483 90 SER C C 174.2 0.3 1 922 483 90 SER CA C 58.0 0.3 1 923 483 90 SER CB C 63.5 0.3 1 924 483 90 SER N N 118.1 0.3 1 925 484 91 LYS H H 8.56 0.02 1 926 484 91 LYS HA H 4.21 0.02 1 927 484 91 LYS HB2 H 1.69 0.02 2 928 484 91 LYS HB3 H 1.75 0.02 2 929 484 91 LYS HG2 H 1.32 0.02 1 930 484 91 LYS HE2 H 2.88 0.02 1 931 484 91 LYS C C 175.9 0.3 1 932 484 91 LYS CA C 56.3 0.3 1 933 484 91 LYS CB C 32.5 0.3 1 934 484 91 LYS CG C 24.1 0.3 1 935 484 91 LYS CD C 28.6 0.3 1 936 484 91 LYS CE C 41.6 0.3 1 937 484 91 LYS N N 123.0 0.3 1 938 485 92 ASN H H 8.56 0.02 1 939 485 92 ASN HA H 4.60 0.02 1 940 485 92 ASN HB2 H 2.78 0.02 2 941 485 92 ASN HB3 H 2.64 0.02 2 942 485 92 ASN HD21 H 6.83 0.02 1 943 485 92 ASN HD22 H 7.53 0.02 1 944 485 92 ASN C C 174.4 0.3 1 945 485 92 ASN CA C 52.9 0.3 1 946 485 92 ASN CB C 38.4 0.3 1 947 485 92 ASN N N 119.6 0.3 1 948 485 92 ASN ND2 N 113.0 0.3 1 949 486 93 ASP H H 8.25 0.02 1 950 486 93 ASP HA H 4.52 0.02 1 951 486 93 ASP HB2 H 2.58 0.02 2 952 486 93 ASP HB3 H 2.63 0.02 2 953 486 93 ASP C C 175.7 0.3 1 954 486 93 ASP CA C 54.0 0.3 1 955 486 93 ASP CB C 40.8 0.3 1 956 486 93 ASP N N 121.1 0.3 1 957 487 94 SER H H 8.09 0.02 1 958 487 94 SER HA H 4.31 0.02 1 959 487 94 SER HB3 H 3.71 0.02 1 960 487 94 SER C C 172.8 0.3 1 961 487 94 SER CA C 57.7 0.3 1 962 487 94 SER CB C 63.6 0.3 1 963 487 94 SER N N 115.4 0.3 1 964 488 95 LYS H H 8.09 0.02 1 965 488 95 LYS HA H 4.05 0.02 1 966 488 95 LYS HB3 H 1.53 0.02 1 967 488 95 LYS C C 174.5 0.3 1 968 488 95 LYS CA C 54.0 0.3 1 969 488 95 LYS CB C 32.4 0.3 1 970 488 95 LYS N N 122.3 0.3 1 971 489 96 PRO HA H 4.28 0.02 1 972 489 96 PRO HB3 H 2.00 0.02 1 973 489 96 PRO HG2 H 1.76 0.02 2 974 489 96 PRO HG3 H 1.80 0.02 2 975 489 96 PRO HD2 H 3.48 0.02 2 976 489 96 PRO HD3 H 3.65 0.02 2 977 489 96 PRO C C 175.0 0.3 1 978 489 96 PRO CA C 63.2 0.3 1 979 489 96 PRO CB C 31.1 0.3 1 980 489 96 PRO CG C 26.5 0.3 1 981 489 96 PRO CD C 50.0 0.3 1 982 490 97 TYR H H 7.59 0.02 1 983 490 97 TYR HA H 4.25 0.02 1 984 490 97 TYR HB2 H 2.86 0.02 2 985 490 97 TYR HB3 H 2.93 0.02 2 986 490 97 TYR HD1 H 8.08 0.02 1 987 490 97 TYR HE1 H 6.72 0.02 1 988 490 97 TYR C C 179.6 0.3 1 989 490 97 TYR CA C 58.9 0.3 1 990 490 97 TYR CB C 38.8 0.3 1 991 490 97 TYR CD2 C 137.1 0.3 1 992 490 97 TYR CE1 C 117.7 0.3 1 993 490 97 TYR N N 124.3 0.3 1 stop_ save_