data_34048 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of isolated 15th Fibronectin III domain from human fibronectin ; _BMRB_accession_number 34048 _BMRB_flat_file_name bmr34048.str _Entry_type original _Submission_date 2016-10-04 _Accession_date 2016-10-04 _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 Waltho J. P. . 2 Cliff M. J. . 3 Blumson E. . . 4 Humphries M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 480 "13C chemical shifts" 280 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-21 original BMRB . stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of isolated 15th Fibronectin III domain from human fibronectin ; _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 Waltho J. P. . 2 Cliff M. J. . 3 Blumson E. . . 4 Humphries M. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Fibronectin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fibronectin _Molecular_mass 9344.231 _Mol_thiol_state 'all free' _Details ; sequence numbering starts from 395. construct is actually from residue 2109 of human fibronectin ; ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; NASTGQEALSQTTISWAPFQ DTSEYIISCHPVGTDEEPLQ FRVPGTSTSATLTGLTRGAT YNIIVEALKDQQRHKVREEV VTVGNS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 395 ASN 2 396 ALA 3 397 SER 4 398 THR 5 399 GLY 6 400 GLN 7 401 GLU 8 402 ALA 9 403 LEU 10 404 SER 11 405 GLN 12 406 THR 13 407 THR 14 408 ILE 15 409 SER 16 410 TRP 17 411 ALA 18 412 PRO 19 413 PHE 20 414 GLN 21 415 ASP 22 416 THR 23 417 SER 24 418 GLU 25 419 TYR 26 420 ILE 27 421 ILE 28 422 SER 29 423 CYS 30 424 HIS 31 425 PRO 32 426 VAL 33 427 GLY 34 428 THR 35 429 ASP 36 430 GLU 37 431 GLU 38 432 PRO 39 433 LEU 40 434 GLN 41 435 PHE 42 436 ARG 43 437 VAL 44 438 PRO 45 439 GLY 46 440 THR 47 441 SER 48 442 THR 49 443 SER 50 444 ALA 51 445 THR 52 446 LEU 53 447 THR 54 448 GLY 55 449 LEU 56 450 THR 57 451 ARG 58 452 GLY 59 453 ALA 60 454 THR 61 455 TYR 62 456 ASN 63 457 ILE 64 458 ILE 65 459 VAL 66 460 GLU 67 461 ALA 68 462 LEU 69 463 LYS 70 464 ASP 71 465 GLN 72 466 GLN 73 467 ARG 74 468 HIS 75 469 LYS 76 470 VAL 77 471 ARG 78 472 GLU 79 473 GLU 80 474 VAL 81 475 VAL 82 476 THR 83 477 VAL 84 478 GLY 85 479 ASN 86 480 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'FN1, FN' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10 mM TRIS, 150 mM sodium chloride, 0.02 ug/mL TSP, 1 mM sodium azide, 0.35 mM [U-13C; U-15N] 15th Fibronectin III domain from human fibronectin, 0.5 mM EDTA, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.35 mM '[U-13C; U-15N]' EDTA 0.5 mM 'natural abundance' TRIS 10 mM 'natural abundance' TSP 0.00002 mg/mL 'natural abundance' 'sodium azide' 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 10 mM [U-2H] TRIS, 0.35 mM [U-13C; U-15N] 15th Fibronectin III domain from human fibronectin, 150 mM sodium chloride, 1 mM sodium azide, 0.02 ug/mL TSP, 0.5 mM EDTA, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.35 mM '[U-13C; U-15N]' EDTA 0.5 mM 'natural abundance' TRIS 10 mM [U-2H] TSP 0.00002 mg/mL 'natural abundance' 'sodium azide' 1 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details 'at MRC Crick' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3d_hncocacb_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3d hncocacb' _Sample_label $sample_1 save_ save_3d_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3d HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_trosy_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C trosy aromatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 161 . mM pH 6.5 . pH pressure 1 . bar temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 161 . mM pH 6.5 . pH* pressure 1 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 TSP N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCOCA' '3D HNCACB' '3d hncocacb' '3d HNCO' '3D HNCACO' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C trosy aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 395 1 ASN HA H 4.66 0.01 1 2 395 1 ASN HB2 H 2.78 0.00 1 3 395 1 ASN HB3 H 2.69 0.00 1 4 395 1 ASN HD21 H 6.85 0.00 1 5 395 1 ASN HD22 H 7.52 0.01 1 6 395 1 ASN H H 8.26 0.02 1 7 395 1 ASN CA C 53.25 0.02 1 8 395 1 ASN CB C 38.89 0.05 1 9 395 1 ASN N N 116.31 0.02 1 10 395 1 ASN ND2 N 112.93 0.05 1 11 396 2 ALA H H 8.11 0.01 1 12 396 2 ALA HA H 4.25 0.01 1 13 396 2 ALA HB H 1.31 0.00 1 14 396 2 ALA CA C 52.81 0.09 1 15 396 2 ALA CB C 19.18 0.00 1 16 396 2 ALA N N 123.95 0.06 1 17 397 3 SER H H 8.25 0.00 1 18 397 3 SER HA H 4.44 0.01 1 19 397 3 SER HB2 H 3.82 0.01 1 20 397 3 SER HB3 H 3.81 0.02 1 21 397 3 SER CA C 58.35 0.03 1 22 397 3 SER CB C 63.71 0.02 1 23 397 3 SER N N 114.96 0.01 1 24 398 4 THR H H 8.16 0.01 1 25 398 4 THR HA H 4.31 0.00 1 26 398 4 THR HB H 4.22 0.00 1 27 398 4 THR HG2 H 1.14 0.00 1 28 398 4 THR CA C 61.93 0.03 1 29 398 4 THR CB C 69.83 0.03 1 30 398 4 THR CG2 C 21.48 0.00 1 31 398 4 THR N N 115.12 0.02 1 32 399 5 GLY H H 8.42 0.01 1 33 399 5 GLY HA2 H 3.93 0.02 1 34 399 5 GLY HA3 H 3.91 0.01 1 35 399 5 GLY CA C 45.46 0.04 1 36 399 5 GLY N N 111.06 0.02 1 37 400 6 GLN H H 8.20 0.00 1 38 400 6 GLN HA H 4.22 0.00 1 39 400 6 GLN HB2 H 2.04 0.00 1 40 400 6 GLN HB3 H 1.88 0.00 1 41 400 6 GLN HG2 H 2.25 0.01 1 42 400 6 GLN HG3 H 2.25 0.01 1 43 400 6 GLN HE21 H 6.76 0.00 1 44 400 6 GLN HE22 H 7.48 0.00 1 45 400 6 GLN CA C 56.09 0.03 1 46 400 6 GLN CB C 29.28 0.03 1 47 400 6 GLN CG C 33.78 0.09 1 48 400 6 GLN N N 119.73 0.02 1 49 400 6 GLN NE2 N 112.52 0.02 1 50 401 7 GLU H H 8.54 0.01 1 51 401 7 GLU HA H 4.13 0.01 1 52 401 7 GLU HB2 H 1.95 0.01 1 53 401 7 GLU HB3 H 1.88 0.00 1 54 401 7 GLU HG2 H 2.20 0.01 1 55 401 7 GLU HG3 H 2.20 0.00 1 56 401 7 GLU CA C 57.16 0.02 1 57 401 7 GLU CB C 29.88 0.03 1 58 401 7 GLU CG C 36.33 0.06 1 59 401 7 GLU N N 121.67 0.02 1 60 402 8 ALA H H 8.16 0.01 1 61 402 8 ALA HA H 4.22 0.01 1 62 402 8 ALA HB H 1.29 0.01 1 63 402 8 ALA CA C 52.49 0.03 1 64 402 8 ALA CB C 19.09 0.00 1 65 402 8 ALA N N 124.28 0.03 1 66 403 9 LEU H H 7.96 0.01 1 67 403 9 LEU HA H 4.40 0.01 1 68 403 9 LEU HB2 H 1.64 0.01 1 69 403 9 LEU HB3 H 1.38 0.01 1 70 403 9 LEU HG H 1.61 0.01 1 71 403 9 LEU HD1 H 0.77 0.02 2 72 403 9 LEU HD2 H 0.81 0.02 2 73 403 9 LEU CA C 54.69 0.03 1 74 403 9 LEU CB C 42.84 0.01 1 75 403 9 LEU CG C 26.90 0.11 1 76 403 9 LEU CD1 C 23.36 0.33 1 77 403 9 LEU CD2 C 25.33 0.02 1 78 403 9 LEU N N 120.41 0.01 1 79 404 10 SER H H 8.60 0.01 1 80 404 10 SER HA H 4.35 0.01 1 81 404 10 SER HB2 H 3.69 0.01 1 82 404 10 SER HB3 H 3.69 0.02 1 83 404 10 SER CA C 57.63 0.02 1 84 404 10 SER CB C 64.28 0.05 1 85 404 10 SER N N 116.83 0.04 1 86 405 11 GLN H H 8.22 0.01 1 87 405 11 GLN HA H 4.92 0.01 1 88 405 11 GLN HB2 H 1.80 0.02 1 89 405 11 GLN HB3 H 1.76 0.02 1 90 405 11 GLN HG2 H 2.12 0.01 1 91 405 11 GLN HG3 H 2.12 0.01 1 92 405 11 GLN HE21 H 6.66 0.00 1 93 405 11 GLN HE22 H 7.32 0.01 1 94 405 11 GLN CA C 54.41 0.03 1 95 405 11 GLN CB C 31.89 0.05 1 96 405 11 GLN CG C 33.14 0.03 1 97 405 11 GLN N N 119.05 0.02 1 98 405 11 GLN NE2 N 111.62 0.02 1 99 406 12 THR H H 8.24 0.01 1 100 406 12 THR HA H 4.44 0.00 1 101 406 12 THR HB H 3.71 0.01 1 102 406 12 THR HG2 H 0.86 0.01 1 103 406 12 THR CA C 62.13 0.03 1 104 406 12 THR CB C 70.60 0.02 1 105 406 12 THR CG2 C 20.02 0.00 1 106 406 12 THR N N 118.00 0.01 1 107 407 13 THR H H 8.61 0.01 1 108 407 13 THR HA H 5.16 0.01 1 109 407 13 THR HB H 3.79 0.01 1 110 407 13 THR HG2 H 0.91 0.02 1 111 407 13 THR CA C 61.80 0.01 1 112 407 13 THR CB C 70.49 0.01 1 113 407 13 THR CG2 C 21.23 0.00 1 114 407 13 THR N N 123.45 0.02 1 115 408 14 ILE H H 8.63 0.01 1 116 408 14 ILE HA H 4.66 0.01 1 117 408 14 ILE HB H 1.72 0.01 1 118 408 14 ILE HG12 H 1.53 0.01 1 119 408 14 ILE HG13 H 1.14 0.01 1 120 408 14 ILE HG2 H 0.84 0.01 1 121 408 14 ILE HD1 H 0.68 0.01 1 122 408 14 ILE CA C 58.55 0.09 1 123 408 14 ILE CB C 41.71 0.03 1 124 408 14 ILE CG1 C 27.74 0.06 1 125 408 14 ILE CG2 C 16.85 0.01 1 126 408 14 ILE CD1 C 13.93 0.04 1 127 408 14 ILE N N 124.48 0.04 1 128 409 15 SER H H 8.17 0.01 1 129 409 15 SER HA H 4.79 0.01 1 130 409 15 SER HB2 H 3.51 0.01 1 131 409 15 SER HB3 H 3.51 0.01 1 132 409 15 SER CA C 57.22 0.02 1 133 409 15 SER CB C 66.22 0.02 1 134 409 15 SER N N 117.82 0.02 1 135 410 16 TRP H H 7.63 0.01 1 136 410 16 TRP HA H 4.78 0.01 1 137 410 16 TRP HB2 H 2.99 0.01 1 138 410 16 TRP HB3 H 2.88 0.01 1 139 410 16 TRP HD1 H 6.78 0.01 1 140 410 16 TRP HE1 H 6.53 0.01 1 141 410 16 TRP HE3 H 6.61 0.01 1 142 410 16 TRP HZ2 H 6.33 0.01 1 143 410 16 TRP HZ3 H 6.42 0.01 1 144 410 16 TRP HH2 H 6.36 0.02 1 145 410 16 TRP CA C 56.14 0.02 1 146 410 16 TRP CB C 30.47 0.09 1 147 410 16 TRP CD1 C 127.64 0.04 1 148 410 16 TRP CE3 C 119.77 0.02 1 149 410 16 TRP CZ2 C 113.88 0.01 1 150 410 16 TRP CZ3 C 121.13 0.02 1 151 410 16 TRP CH2 C 123.21 0.02 1 152 410 16 TRP N N 117.76 0.02 1 153 410 16 TRP NE1 N 125.82 0.03 1 154 411 17 ALA H H 8.30 0.01 1 155 411 17 ALA HA H 4.60 0.00 1 156 411 17 ALA HB H 1.38 0.01 1 157 411 17 ALA CA C 49.24 0.02 1 158 411 17 ALA CB C 17.99 0.00 1 159 411 17 ALA N N 123.37 0.04 1 160 412 18 PRO HA H 4.45 0.01 1 161 412 18 PRO HB2 H 2.13 0.01 1 162 412 18 PRO HB3 H 1.82 0.01 1 163 412 18 PRO HG2 H 2.01 0.02 1 164 412 18 PRO HG3 H 1.98 0.02 1 165 412 18 PRO HD2 H 3.66 0.01 1 166 412 18 PRO HD3 H 3.66 0.01 1 167 412 18 PRO CA C 62.92 0.02 1 168 412 18 PRO CB C 32.12 0.04 1 169 412 18 PRO CG C 27.39 0.03 1 170 412 18 PRO CD C 50.01 0.05 1 171 413 19 PHE H H 8.44 0.01 1 172 413 19 PHE HA H 4.72 0.01 1 173 413 19 PHE HB2 H 2.93 0.01 1 174 413 19 PHE HB3 H 3.18 0.01 1 175 413 19 PHE HD1 H 7.10 0.01 3 176 413 19 PHE HD2 H 7.10 0.01 3 177 413 19 PHE HE1 H 6.87 0.01 3 178 413 19 PHE HE2 H 6.87 0.01 3 179 413 19 PHE HZ H 6.62 0.01 1 180 413 19 PHE CA C 56.59 0.04 1 181 413 19 PHE CB C 40.67 0.02 1 182 413 19 PHE CD1 C 132.40 0.02 3 183 413 19 PHE CD2 C 132.40 0.02 3 184 413 19 PHE CE1 C 131.10 0.01 3 185 413 19 PHE CE2 C 131.10 0.01 3 186 413 19 PHE CZ C 129.67 0.06 1 187 413 19 PHE N N 125.48 0.02 1 188 414 20 GLN H H 8.34 0.01 1 189 414 20 GLN HA H 3.76 0.00 1 190 414 20 GLN HB2 H 1.71 0.02 1 191 414 20 GLN HB3 H 1.61 0.01 1 192 414 20 GLN HG2 H 2.11 0.00 1 193 414 20 GLN HG3 H 2.11 0.00 1 194 414 20 GLN HE21 H 6.70 0.00 1 195 414 20 GLN HE22 H 7.41 0.02 1 196 414 20 GLN CA C 57.89 0.01 1 197 414 20 GLN CB C 28.45 0.02 1 198 414 20 GLN CG C 33.19 0.02 1 199 414 20 GLN N N 130.34 0.03 1 200 414 20 GLN NE2 N 112.70 0.05 1 201 415 21 ASP H H 8.67 0.01 1 202 415 21 ASP HA H 4.17 0.01 1 203 415 21 ASP HB2 H 2.82 0.01 1 204 415 21 ASP HB3 H 2.61 0.00 1 205 415 21 ASP CA C 55.76 0.01 1 206 415 21 ASP CB C 38.95 0.03 1 207 415 21 ASP N N 118.21 0.01 1 208 416 22 THR H H 7.51 0.00 1 209 416 22 THR HA H 3.81 0.02 1 210 416 22 THR HB H 3.76 0.02 1 211 416 22 THR HG1 H 4.89 0.01 1 212 416 22 THR HG2 H 0.19 0.00 1 213 416 22 THR CA C 65.16 0.02 1 214 416 22 THR CB C 69.48 0.02 1 215 416 22 THR CG2 C 22.23 0.00 1 216 416 22 THR N N 115.85 0.02 1 217 417 23 SER H H 8.95 0.01 1 218 417 23 SER HA H 4.44 0.01 1 219 417 23 SER HB2 H 3.90 0.01 1 220 417 23 SER HB3 H 3.90 0.01 1 221 417 23 SER CA C 60.42 0.03 1 222 417 23 SER CB C 63.35 0.05 1 223 417 23 SER N N 122.20 0.02 1 224 418 24 GLU H H 7.28 0.00 1 225 418 24 GLU HA H 4.54 0.01 1 226 418 24 GLU HB2 H 2.01 0.01 1 227 418 24 GLU HB3 H 1.84 0.01 1 228 418 24 GLU HG2 H 2.04 0.02 1 229 418 24 GLU HG3 H 2.01 0.02 1 230 418 24 GLU CA C 55.45 0.03 1 231 418 24 GLU CB C 34.63 0.03 1 232 418 24 GLU CG C 36.94 0.08 1 233 418 24 GLU N N 119.94 0.01 1 234 419 25 TYR H H 8.95 0.01 1 235 419 25 TYR HA H 5.25 0.01 1 236 419 25 TYR HB2 H 2.42 0.01 1 237 419 25 TYR HB3 H 2.06 0.01 1 238 419 25 TYR HD1 H 6.78 0.02 3 239 419 25 TYR HD2 H 6.78 0.02 3 240 419 25 TYR HE1 H 7.02 0.02 3 241 419 25 TYR HE2 H 7.02 0.02 3 242 419 25 TYR HH H 10.80 0.01 1 243 419 25 TYR CA C 56.85 0.03 1 244 419 25 TYR CB C 39.95 0.02 1 245 419 25 TYR CD1 C 131.08 0.00 3 246 419 25 TYR CD2 C 131.08 0.00 3 247 419 25 TYR CE1 C 119.59 0.00 3 248 419 25 TYR CE2 C 119.59 0.00 3 249 419 25 TYR N N 117.98 0.04 1 250 420 26 ILE H H 9.12 0.01 1 251 420 26 ILE HA H 4.59 0.01 1 252 420 26 ILE HB H 1.49 0.01 1 253 420 26 ILE HG12 H 1.27 0.01 1 254 420 26 ILE HG13 H 0.81 0.01 1 255 420 26 ILE HG2 H 0.66 0.01 1 256 420 26 ILE HD1 H 0.59 0.01 1 257 420 26 ILE CA C 59.85 0.02 1 258 420 26 ILE CB C 40.08 0.02 1 259 420 26 ILE CG1 C 27.49 0.07 1 260 420 26 ILE CG2 C 17.72 0.00 1 261 420 26 ILE CD1 C 13.64 0.00 1 262 420 26 ILE N N 120.47 0.03 1 263 421 27 ILE H H 9.42 0.01 1 264 421 27 ILE HA H 4.88 0.01 1 265 421 27 ILE HB H 1.56 0.01 1 266 421 27 ILE HG12 H 1.04 0.01 1 267 421 27 ILE HG13 H 0.61 0.02 1 268 421 27 ILE HG2 H 0.57 0.01 1 269 421 27 ILE HD1 H 0.49 0.01 1 270 421 27 ILE CA C 60.11 0.03 1 271 421 27 ILE CB C 39.51 0.04 1 272 421 27 ILE CG1 C 28.86 0.02 1 273 421 27 ILE CG2 C 19.45 0.00 1 274 421 27 ILE CD1 C 15.74 0.00 1 275 421 27 ILE N N 130.99 0.03 1 276 422 28 SER H H 9.29 0.01 1 277 422 28 SER HA H 5.27 0.01 1 278 422 28 SER HB2 H 3.69 0.01 1 279 422 28 SER HB3 H 3.51 0.01 1 280 422 28 SER HG H 5.42 0.02 1 281 422 28 SER CA C 57.29 0.08 1 282 422 28 SER CB C 64.77 0.05 1 283 422 28 SER N N 122.42 0.03 1 284 423 29 CYS H H 9.05 0.01 1 285 423 29 CYS HA H 5.02 0.00 1 286 423 29 CYS HB2 H 2.77 0.01 1 287 423 29 CYS HB3 H 2.34 0.00 1 288 423 29 CYS CA C 56.44 0.02 1 289 423 29 CYS CB C 28.78 0.03 1 290 423 29 CYS N N 122.65 0.03 1 291 424 30 HIS H H 9.33 0.01 1 292 424 30 HIS HA H 5.02 0.01 1 293 424 30 HIS HB2 H 3.29 0.01 1 294 424 30 HIS HB3 H 3.10 0.01 1 295 424 30 HIS HD2 H 6.86 0.00 1 296 424 30 HIS CA C 53.31 0.02 1 297 424 30 HIS CB C 31.34 0.02 1 298 424 30 HIS N N 125.94 0.03 1 299 425 31 PRO HA H 4.13 0.01 1 300 425 31 PRO HB2 H 1.83 0.02 1 301 425 31 PRO HB3 H 1.82 0.02 1 302 425 31 PRO HG2 H 2.02 0.01 1 303 425 31 PRO HG3 H 1.83 0.01 1 304 425 31 PRO HD2 H 4.02 0.01 1 305 425 31 PRO HD3 H 3.72 0.01 1 306 425 31 PRO CA C 62.97 0.02 1 307 425 31 PRO CB C 31.76 0.03 1 308 425 31 PRO CG C 27.51 0.06 1 309 425 31 PRO CD C 51.14 0.02 1 310 426 32 VAL H H 8.10 0.01 1 311 426 32 VAL HA H 3.93 0.01 1 312 426 32 VAL HB H 1.66 0.01 1 313 426 32 VAL HG1 H 0.77 0.01 2 314 426 32 VAL HG2 H 0.78 0.01 2 315 426 32 VAL CA C 62.98 0.01 1 316 426 32 VAL CB C 32.08 0.03 1 317 426 32 VAL CG1 C 20.96 0.02 1 318 426 32 VAL CG2 C 21.34 0.00 1 319 426 32 VAL N N 124.12 0.01 1 320 427 33 GLY H H 8.81 0.01 1 321 427 33 GLY HA2 H 4.02 0.01 1 322 427 33 GLY HA3 H 3.75 0.00 1 323 427 33 GLY CA C 45.45 0.03 1 324 427 33 GLY N N 113.89 0.03 1 325 428 34 THR H H 7.22 0.00 1 326 428 34 THR HA H 4.60 0.01 1 327 428 34 THR HB H 4.24 0.01 1 328 428 34 THR HG2 H 1.02 0.00 1 329 428 34 THR CA C 60.12 0.05 1 330 428 34 THR CB C 70.94 0.05 1 331 428 34 THR CG2 C 21.23 0.00 1 332 428 34 THR N N 109.25 0.00 1 333 429 35 ASP H H 8.40 0.01 1 334 429 35 ASP HA H 4.71 0.01 1 335 429 35 ASP HB2 H 2.69 0.00 1 336 429 35 ASP HB3 H 2.57 0.01 1 337 429 35 ASP CA C 53.60 0.03 1 338 429 35 ASP CB C 40.41 0.03 1 339 429 35 ASP N N 120.19 0.01 1 340 430 36 GLU H H 7.42 0.01 1 341 430 36 GLU HA H 4.18 0.01 1 342 430 36 GLU HB2 H 2.02 0.00 1 343 430 36 GLU HB3 H 1.70 0.01 1 344 430 36 GLU HG2 H 2.22 0.01 1 345 430 36 GLU HG3 H 2.21 0.01 1 346 430 36 GLU CA C 56.11 0.03 1 347 430 36 GLU CB C 31.36 0.01 1 348 430 36 GLU CG C 36.41 0.04 1 349 430 36 GLU N N 119.74 0.01 1 350 431 37 GLU H H 8.41 0.01 1 351 431 37 GLU HA H 4.39 0.00 1 352 431 37 GLU HB2 H 1.95 0.00 1 353 431 37 GLU HB3 H 1.84 0.01 1 354 431 37 GLU HG2 H 2.29 0.00 1 355 431 37 GLU HG3 H 2.29 0.00 1 356 431 37 GLU CA C 54.65 0.02 1 357 431 37 GLU CB C 29.60 0.04 1 358 431 37 GLU CG C 36.00 0.02 1 359 431 37 GLU N N 122.50 0.04 1 360 432 38 PRO HA H 4.57 0.01 1 361 432 38 PRO HB2 H 1.64 0.01 1 362 432 38 PRO HB3 H 1.50 0.01 1 363 432 38 PRO HG2 H 1.87 0.03 1 364 432 38 PRO HG3 H 1.83 0.02 1 365 432 38 PRO HD2 H 3.77 0.01 1 366 432 38 PRO HD3 H 3.63 0.01 1 367 432 38 PRO CA C 62.60 0.03 1 368 432 38 PRO CB C 32.08 0.02 1 369 432 38 PRO CG C 27.44 0.03 1 370 432 38 PRO CD C 50.39 0.01 1 371 433 39 LEU H H 7.93 0.01 1 372 433 39 LEU HA H 4.48 0.01 1 373 433 39 LEU HB2 H 1.38 0.02 1 374 433 39 LEU HB3 H 1.34 0.01 1 375 433 39 LEU HG H 1.65 0.00 1 376 433 39 LEU HD1 H 0.81 0.02 2 377 433 39 LEU HD2 H 0.87 0.02 2 378 433 39 LEU CA C 54.40 0.10 1 379 433 39 LEU CB C 44.99 0.02 1 380 433 39 LEU CG C 27.42 0.03 1 381 433 39 LEU CD1 C 24.29 0.01 1 382 433 39 LEU CD2 C 25.48 0.00 1 383 433 39 LEU N N 121.53 0.03 1 384 434 40 GLN H H 8.22 0.01 1 385 434 40 GLN HA H 5.44 0.01 1 386 434 40 GLN HB2 H 1.71 0.01 1 387 434 40 GLN HB3 H 1.71 0.01 1 388 434 40 GLN HG2 H 2.10 0.01 1 389 434 40 GLN HG3 H 1.95 0.01 1 390 434 40 GLN HE21 H 6.76 0.01 1 391 434 40 GLN HE22 H 7.45 0.01 1 392 434 40 GLN CA C 54.64 0.06 1 393 434 40 GLN CB C 33.24 0.09 1 394 434 40 GLN CG C 35.03 0.08 1 395 434 40 GLN N N 121.28 0.01 1 396 434 40 GLN NE2 N 112.30 0.12 1 397 435 41 PHE H H 9.16 0.01 1 398 435 41 PHE HA H 4.74 0.01 1 399 435 41 PHE HB2 H 3.08 0.00 1 400 435 41 PHE HB3 H 2.61 0.01 1 401 435 41 PHE HD1 H 7.06 0.01 3 402 435 41 PHE HD2 H 7.06 0.01 3 403 435 41 PHE HE1 H 7.20 0.01 3 404 435 41 PHE HE2 H 7.20 0.01 3 405 435 41 PHE HZ H 7.21 0.00 1 406 435 41 PHE CA C 56.19 0.04 1 407 435 41 PHE CB C 42.15 0.03 1 408 435 41 PHE CD1 C 133.04 0.04 3 409 435 41 PHE CD2 C 133.04 0.04 3 410 435 41 PHE CE1 C 131.34 0.14 3 411 435 41 PHE CE2 C 131.34 0.14 3 412 435 41 PHE CZ C 130.18 0.01 1 413 435 41 PHE N N 122.51 0.02 1 414 436 42 ARG H H 8.64 0.01 1 415 436 42 ARG HA H 5.41 0.01 1 416 436 42 ARG HB2 H 1.73 0.01 1 417 436 42 ARG HB3 H 1.59 0.01 1 418 436 42 ARG HG2 H 1.53 0.02 1 419 436 42 ARG HG3 H 1.35 0.01 1 420 436 42 ARG HD2 H 3.03 0.02 1 421 436 42 ARG HD3 H 3.00 0.02 1 422 436 42 ARG CA C 55.00 0.03 1 423 436 42 ARG CB C 33.09 0.04 1 424 436 42 ARG CG C 27.73 0.02 1 425 436 42 ARG CD C 43.59 0.04 1 426 436 42 ARG N N 121.09 0.05 1 427 437 43 VAL H H 8.95 0.01 1 428 437 43 VAL HA H 5.02 0.01 1 429 437 43 VAL HB H 2.47 0.01 1 430 437 43 VAL HG1 H 1.08 0.01 2 431 437 43 VAL HG2 H 1.09 0.01 2 432 437 43 VAL CA C 58.25 0.02 1 433 437 43 VAL CB C 33.88 0.01 1 434 437 43 VAL CG1 C 20.64 0.00 1 435 437 43 VAL CG2 C 21.92 0.00 1 436 437 43 VAL N N 117.76 0.07 1 437 438 44 PRO HA H 4.68 0.01 1 438 438 44 PRO HB2 H 2.60 0.01 1 439 438 44 PRO HB3 H 2.05 0.01 1 440 438 44 PRO HG2 H 2.09 0.03 1 441 438 44 PRO HG3 H 2.06 0.01 1 442 438 44 PRO HD2 H 3.91 0.00 1 443 438 44 PRO HD3 H 3.78 0.01 1 444 438 44 PRO CA C 63.22 0.08 1 445 438 44 PRO CB C 33.34 0.06 1 446 438 44 PRO CG C 27.76 0.01 1 447 438 44 PRO CD C 51.09 0.03 1 448 439 45 GLY H H 7.98 0.01 1 449 439 45 GLY HA2 H 3.86 0.01 1 450 439 45 GLY HA3 H 3.71 0.01 1 451 439 45 GLY CA C 46.41 0.03 1 452 439 45 GLY N N 107.30 0.01 1 453 440 46 THR H H 7.14 0.00 1 454 440 46 THR HA H 4.39 0.02 1 455 440 46 THR HB H 4.50 0.00 1 456 440 46 THR HG1 H 4.92 0.00 1 457 440 46 THR HG2 H 1.27 0.00 1 458 440 46 THR CA C 61.25 0.03 1 459 440 46 THR CB C 69.13 0.04 1 460 440 46 THR CG2 C 22.16 0.00 1 461 440 46 THR N N 106.13 0.03 1 462 441 47 SER H H 8.25 0.01 1 463 441 47 SER HA H 4.59 0.01 1 464 441 47 SER HB2 H 4.14 0.01 1 465 441 47 SER HB3 H 4.07 0.01 1 466 441 47 SER CA C 59.58 0.03 1 467 441 47 SER CB C 65.17 0.02 1 468 441 47 SER N N 120.10 0.03 1 469 442 48 THR H H 8.07 0.01 1 470 442 48 THR HA H 3.07 0.00 1 471 442 48 THR HB H 4.20 0.01 1 472 442 48 THR HG2 H 0.77 0.01 1 473 442 48 THR CA C 59.41 0.03 1 474 442 48 THR CB C 68.63 0.04 1 475 442 48 THR CG2 C 21.77 0.00 1 476 442 48 THR N N 109.10 0.03 1 477 443 49 SER H H 6.63 0.01 1 478 443 49 SER HA H 4.25 0.01 1 479 443 49 SER HB2 H 3.33 0.01 1 480 443 49 SER HB3 H 3.33 0.01 1 481 443 49 SER CA C 56.67 0.04 1 482 443 49 SER CB C 65.63 0.05 1 483 443 49 SER N N 111.69 0.02 1 484 444 50 ALA H H 8.63 0.01 1 485 444 50 ALA HA H 4.56 0.01 1 486 444 50 ALA HB H 1.31 0.01 1 487 444 50 ALA CA C 51.70 0.09 1 488 444 50 ALA CB C 22.64 0.00 1 489 444 50 ALA N N 120.92 0.09 1 490 445 51 THR H H 8.55 0.01 1 491 445 51 THR HA H 4.59 0.02 1 492 445 51 THR HB H 3.74 0.01 1 493 445 51 THR HG2 H 0.86 0.01 1 494 445 51 THR CA C 62.10 0.06 1 495 445 51 THR CB C 69.51 0.04 1 496 445 51 THR CG2 C 21.70 0.00 1 497 445 51 THR N N 118.06 0.02 1 498 446 52 LEU H H 9.03 0.01 1 499 446 52 LEU HA H 3.83 0.01 1 500 446 52 LEU HB2 H 1.38 0.01 1 501 446 52 LEU HB3 H 0.67 0.00 1 502 446 52 LEU HG H 1.29 0.01 1 503 446 52 LEU HD1 H 0.06 0.01 2 504 446 52 LEU HD2 H 0.45 0.01 2 505 446 52 LEU CA C 53.28 0.02 1 506 446 52 LEU CB C 41.05 0.01 1 507 446 52 LEU CG C 26.77 0.10 1 508 446 52 LEU CD1 C 22.52 0.00 1 509 446 52 LEU CD2 C 25.55 0.00 1 510 446 52 LEU N N 128.29 0.02 1 511 447 53 THR H H 7.61 0.01 1 512 447 53 THR HA H 4.76 0.01 1 513 447 53 THR HB H 4.07 0.01 1 514 447 53 THR HG2 H 1.04 0.01 1 515 447 53 THR CA C 60.40 0.02 1 516 447 53 THR CB C 70.47 0.01 1 517 447 53 THR CG2 C 21.80 0.00 1 518 447 53 THR N N 116.09 0.01 1 519 448 54 GLY H H 8.45 0.01 1 520 448 54 GLY HA2 H 4.04 0.01 1 521 448 54 GLY HA3 H 3.71 0.01 1 522 448 54 GLY CA C 45.79 0.05 1 523 448 54 GLY N N 107.93 0.02 1 524 449 55 LEU H H 7.32 0.00 1 525 449 55 LEU HA H 4.09 0.01 1 526 449 55 LEU HB2 H 1.32 0.01 1 527 449 55 LEU HB3 H 1.15 0.01 1 528 449 55 LEU HG H 1.04 0.01 1 529 449 55 LEU HD1 H 0.28 0.00 2 530 449 55 LEU HD2 H 0.08 0.01 2 531 449 55 LEU CA C 54.92 0.05 1 532 449 55 LEU CB C 41.31 0.02 1 533 449 55 LEU CG C 27.58 0.04 1 534 449 55 LEU CD1 C 24.91 0.00 1 535 449 55 LEU CD2 C 21.75 0.00 1 536 449 55 LEU N N 119.30 0.01 1 537 450 56 THR H H 8.63 0.01 1 538 450 56 THR HA H 3.97 0.01 1 539 450 56 THR HB H 4.08 0.01 1 540 450 56 THR HG2 H 1.15 0.00 1 541 450 56 THR CA C 63.75 0.04 1 542 450 56 THR CB C 68.98 0.03 1 543 450 56 THR CG2 C 21.77 0.00 1 544 450 56 THR N N 121.20 0.11 1 545 451 57 ARG H H 8.62 0.01 1 546 451 57 ARG HA H 3.70 0.01 1 547 451 57 ARG HB2 H 1.69 0.01 1 548 451 57 ARG HB3 H 1.68 0.01 1 549 451 57 ARG HG2 H 1.67 0.02 1 550 451 57 ARG HG3 H 1.53 0.01 1 551 451 57 ARG HD2 H 3.14 0.01 1 552 451 57 ARG HD3 H 3.14 0.01 1 553 451 57 ARG CA C 58.52 0.05 1 554 451 57 ARG CB C 29.66 0.03 1 555 451 57 ARG CG C 27.90 0.06 1 556 451 57 ARG CD C 43.50 0.02 1 557 451 57 ARG N N 127.66 0.01 1 558 452 58 GLY H H 8.52 0.01 1 559 452 58 GLY HA2 H 4.15 0.01 1 560 452 58 GLY HA3 H 3.56 0.01 1 561 452 58 GLY CA C 45.26 0.04 1 562 452 58 GLY N N 113.84 0.01 1 563 453 59 ALA H H 7.71 0.01 1 564 453 59 ALA HA H 4.44 0.01 1 565 453 59 ALA HB H 1.24 0.01 1 566 453 59 ALA CA C 51.16 0.04 1 567 453 59 ALA CB C 20.32 0.00 1 568 453 59 ALA N N 123.48 0.00 1 569 454 60 THR H H 8.17 0.01 1 570 454 60 THR HA H 5.23 0.01 1 571 454 60 THR HB H 3.64 0.01 1 572 454 60 THR HG1 H 5.08 0.00 1 573 454 60 THR HG2 H 0.95 0.01 1 574 454 60 THR CA C 61.91 0.02 1 575 454 60 THR CB C 70.43 0.04 1 576 454 60 THR CG2 C 21.89 0.00 1 577 454 60 THR N N 116.48 0.01 1 578 455 61 TYR H H 9.34 0.01 1 579 455 61 TYR HA H 4.95 0.01 1 580 455 61 TYR HB2 H 2.45 0.02 1 581 455 61 TYR HB3 H 2.42 0.02 1 582 455 61 TYR HD1 H 6.61 0.01 3 583 455 61 TYR HD2 H 6.61 0.01 3 584 455 61 TYR HE1 H 6.72 0.01 3 585 455 61 TYR HE2 H 6.72 0.01 3 586 455 61 TYR CA C 56.58 0.02 1 587 455 61 TYR CB C 42.63 0.05 1 588 455 61 TYR CD1 C 132.97 0.02 3 589 455 61 TYR CD2 C 132.97 0.02 3 590 455 61 TYR CE1 C 119.18 0.03 3 591 455 61 TYR CE2 C 119.18 0.03 3 592 455 61 TYR N N 123.89 0.01 1 593 456 62 ASN H H 9.20 0.01 1 594 456 62 ASN HA H 5.13 0.00 1 595 456 62 ASN HB2 H 2.72 0.01 1 596 456 62 ASN HB3 H 2.47 0.01 1 597 456 62 ASN HD21 H 7.02 0.01 1 598 456 62 ASN HD22 H 7.02 0.01 1 599 456 62 ASN CA C 52.98 0.03 1 600 456 62 ASN CB C 39.97 0.01 1 601 456 62 ASN N N 121.28 0.01 1 602 456 62 ASN ND2 N 110.39 0.04 1 603 457 63 ILE H H 9.34 0.01 1 604 457 63 ILE HA H 4.97 0.01 1 605 457 63 ILE HB H 1.78 0.02 1 606 457 63 ILE HG12 H 1.51 0.02 1 607 457 63 ILE HG13 H 0.92 0.01 1 608 457 63 ILE HG2 H 0.57 0.02 1 609 457 63 ILE HD1 H 0.52 0.01 1 610 457 63 ILE CA C 60.48 0.04 1 611 457 63 ILE CB C 38.48 0.04 1 612 457 63 ILE CG1 C 27.74 0.05 1 613 457 63 ILE CG2 C 17.64 0.05 1 614 457 63 ILE CD1 C 12.72 0.03 1 615 457 63 ILE N N 128.23 0.02 1 616 458 64 ILE H H 8.89 0.01 1 617 458 64 ILE HA H 4.71 0.01 1 618 458 64 ILE HB H 1.73 0.01 1 619 458 64 ILE HG12 H 1.53 0.02 1 620 458 64 ILE HG13 H 0.93 0.01 1 621 458 64 ILE HG2 H 0.83 0.01 1 622 458 64 ILE HD1 H 0.68 0.01 1 623 458 64 ILE CA C 59.77 0.04 1 624 458 64 ILE CB C 41.42 0.01 1 625 458 64 ILE CG1 C 28.18 0.10 1 626 458 64 ILE CG2 C 18.01 0.01 1 627 458 64 ILE CD1 C 13.66 0.00 1 628 458 64 ILE N N 126.52 0.01 1 629 459 65 VAL H H 8.77 0.01 1 630 459 65 VAL HA H 4.39 0.01 1 631 459 65 VAL HB H 1.41 0.01 1 632 459 65 VAL HG1 H -0.64 0.00 2 633 459 65 VAL HG2 H 0.37 0.00 2 634 459 65 VAL CA C 61.11 0.03 1 635 459 65 VAL CB C 32.79 0.04 1 636 459 65 VAL CG1 C 18.95 0.00 1 637 459 65 VAL CG2 C 20.05 0.00 1 638 459 65 VAL N N 125.60 0.01 1 639 460 66 GLU H H 9.13 0.01 1 640 460 66 GLU HA H 4.96 0.01 1 641 460 66 GLU HB2 H 1.79 0.02 1 642 460 66 GLU HB3 H 1.50 0.01 1 643 460 66 GLU HG2 H 2.01 0.01 1 644 460 66 GLU HG3 H 1.71 0.01 1 645 460 66 GLU CA C 53.97 0.01 1 646 460 66 GLU CB C 34.50 0.04 1 647 460 66 GLU CG C 37.80 0.02 1 648 460 66 GLU N N 126.13 0.02 1 649 461 67 ALA H H 9.24 0.01 1 650 461 67 ALA HA H 4.26 0.01 1 651 461 67 ALA HB H 1.01 0.01 1 652 461 67 ALA CA C 50.75 0.02 1 653 461 67 ALA CB C 21.82 0.00 1 654 461 67 ALA N N 125.27 0.03 1 655 462 68 LEU H H 8.40 0.00 1 656 462 68 LEU HA H 4.89 0.01 1 657 462 68 LEU HB2 H 1.67 0.01 1 658 462 68 LEU HB3 H 1.25 0.02 1 659 462 68 LEU HG H 1.30 0.02 1 660 462 68 LEU HD1 H 0.58 0.02 2 661 462 68 LEU HD2 H 0.64 0.02 2 662 462 68 LEU CA C 53.99 0.01 1 663 462 68 LEU CB C 42.91 0.06 1 664 462 68 LEU CG C 27.44 0.03 1 665 462 68 LEU CD1 C 24.11 0.00 1 666 462 68 LEU CD2 C 25.20 0.00 1 667 462 68 LEU N N 124.31 0.04 1 668 463 69 LYS H H 8.54 0.01 1 669 463 69 LYS HA H 4.55 0.01 1 670 463 69 LYS HB2 H 1.66 0.01 1 671 463 69 LYS HB3 H 1.66 0.01 1 672 463 69 LYS HG2 H 1.45 0.01 1 673 463 69 LYS HG3 H 1.21 0.01 1 674 463 69 LYS HD2 H 1.63 0.01 1 675 463 69 LYS HD3 H 1.46 0.01 1 676 463 69 LYS HE2 H 2.85 0.01 1 677 463 69 LYS HE3 H 2.85 0.01 1 678 463 69 LYS CA C 55.97 0.08 1 679 463 69 LYS CB C 35.20 0.03 1 680 463 69 LYS CG C 24.84 0.01 1 681 463 69 LYS CD C 29.55 0.04 1 682 463 69 LYS CE C 42.37 0.04 1 683 463 69 LYS N N 125.80 0.04 1 684 464 70 ASP H H 9.43 0.01 1 685 464 70 ASP HA H 4.20 0.01 1 686 464 70 ASP HB2 H 2.87 0.01 1 687 464 70 ASP HB3 H 2.74 0.01 1 688 464 70 ASP CA C 56.41 0.03 1 689 464 70 ASP CB C 39.28 0.03 1 690 464 70 ASP N N 128.87 0.04 1 691 465 71 GLN H H 8.55 0.01 1 692 465 71 GLN HA H 3.79 0.00 1 693 465 71 GLN HB2 H 2.25 0.01 1 694 465 71 GLN HB3 H 2.18 0.01 1 695 465 71 GLN HG2 H 2.25 0.01 1 696 465 71 GLN HG3 H 2.22 0.01 1 697 465 71 GLN CA C 57.21 0.03 1 698 465 71 GLN CB C 27.40 0.02 1 699 465 71 GLN CG C 34.33 0.05 1 700 465 71 GLN N N 110.83 0.02 1 701 466 72 GLN H H 8.00 0.01 1 702 466 72 GLN HA H 4.45 0.01 1 703 466 72 GLN HB2 H 1.97 0.01 1 704 466 72 GLN HB3 H 1.88 0.01 1 705 466 72 GLN HG2 H 2.25 0.02 1 706 466 72 GLN HG3 H 2.21 0.02 1 707 466 72 GLN CA C 54.35 0.01 1 708 466 72 GLN CB C 31.36 0.02 1 709 466 72 GLN CG C 33.55 0.04 1 710 466 72 GLN N N 119.88 0.03 1 711 467 73 ARG H H 8.30 0.01 1 712 467 73 ARG HA H 4.86 0.01 1 713 467 73 ARG HB2 H 1.44 0.01 1 714 467 73 ARG HB3 H 1.42 0.02 1 715 467 73 ARG HG2 H 1.43 0.01 1 716 467 73 ARG HG3 H 1.08 0.01 1 717 467 73 ARG HD2 H 2.91 0.01 1 718 467 73 ARG HD3 H 2.90 0.02 1 719 467 73 ARG CA C 55.17 0.03 1 720 467 73 ARG CB C 32.44 0.01 1 721 467 73 ARG CG C 27.81 0.03 1 722 467 73 ARG CD C 43.70 0.03 1 723 467 73 ARG N N 121.19 0.03 1 724 468 74 HIS H H 8.84 0.01 1 725 468 74 HIS HA H 4.58 0.00 1 726 468 74 HIS HB2 H 2.58 0.01 1 727 468 74 HIS HB3 H 2.27 0.01 1 728 468 74 HIS HD2 H 6.57 0.01 1 729 468 74 HIS CA C 54.37 0.05 1 730 468 74 HIS CB C 32.67 0.05 1 731 468 74 HIS N N 122.36 0.01 1 732 469 75 LYS H H 9.01 0.01 1 733 469 75 LYS HA H 4.03 0.01 1 734 469 75 LYS HB2 H 1.72 0.02 1 735 469 75 LYS HB3 H 1.72 0.02 1 736 469 75 LYS HG2 H 1.28 0.00 1 737 469 75 LYS HG3 H 1.13 0.01 1 738 469 75 LYS HD2 H 1.58 0.01 1 739 469 75 LYS HD3 H 1.58 0.01 1 740 469 75 LYS HE2 H 2.78 0.01 1 741 469 75 LYS HE3 H 2.78 0.01 1 742 469 75 LYS CA C 58.68 0.02 1 743 469 75 LYS CB C 31.97 0.14 1 744 469 75 LYS CG C 24.96 0.01 1 745 469 75 LYS CD C 29.49 0.06 1 746 469 75 LYS CE C 41.70 0.03 1 747 469 75 LYS N N 126.94 0.01 1 748 470 76 VAL H H 8.87 0.01 1 749 470 76 VAL HA H 4.27 0.01 1 750 470 76 VAL HB H 1.91 0.00 1 751 470 76 VAL HG1 H 0.88 0.01 2 752 470 76 VAL HG2 H 0.59 0.01 2 753 470 76 VAL CA C 62.56 0.02 1 754 470 76 VAL CB C 33.46 0.02 1 755 470 76 VAL CG1 C 21.78 0.03 1 756 470 76 VAL CG2 C 20.96 0.00 1 757 470 76 VAL N N 123.68 0.02 1 758 471 77 ARG H H 7.59 0.01 1 759 471 77 ARG HA H 4.57 0.01 1 760 471 77 ARG HB2 H 1.91 0.01 1 761 471 77 ARG HB3 H 1.55 0.02 1 762 471 77 ARG HG2 H 1.58 0.02 1 763 471 77 ARG HG3 H 1.56 0.01 1 764 471 77 ARG HD2 H 3.50 0.01 1 765 471 77 ARG HD3 H 3.32 0.01 1 766 471 77 ARG CA C 55.90 0.04 1 767 471 77 ARG CB C 33.55 0.03 1 768 471 77 ARG CG C 27.68 0.02 1 769 471 77 ARG CD C 43.53 0.02 1 770 471 77 ARG N N 118.60 0.02 1 771 472 78 GLU H H 8.40 0.01 1 772 472 78 GLU HA H 5.41 0.01 1 773 472 78 GLU HB2 H 1.87 0.01 1 774 472 78 GLU HB3 H 1.87 0.01 1 775 472 78 GLU HG2 H 2.10 0.01 1 776 472 78 GLU HG3 H 2.09 0.01 1 777 472 78 GLU CA C 55.16 0.07 1 778 472 78 GLU CB C 32.97 0.05 1 779 472 78 GLU CG C 35.68 0.02 1 780 472 78 GLU N N 124.17 0.11 1 781 473 79 GLU H H 9.12 0.01 1 782 473 79 GLU HA H 4.68 0.02 1 783 473 79 GLU HB2 H 1.87 0.01 1 784 473 79 GLU HB3 H 1.80 0.01 1 785 473 79 GLU HG2 H 2.09 0.02 1 786 473 79 GLU HG3 H 2.08 0.02 1 787 473 79 GLU CA C 55.35 0.07 1 788 473 79 GLU CB C 34.31 0.05 1 789 473 79 GLU CG C 35.73 0.03 1 790 473 79 GLU N N 124.45 0.04 1 791 474 80 VAL H H 8.52 0.01 1 792 474 80 VAL HA H 4.96 0.01 1 793 474 80 VAL HB H 1.86 0.01 1 794 474 80 VAL HG1 H 0.73 0.01 2 795 474 80 VAL HG2 H 0.89 0.01 2 796 474 80 VAL CA C 61.88 0.02 1 797 474 80 VAL CB C 32.42 0.07 1 798 474 80 VAL CG1 C 21.47 0.00 1 799 474 80 VAL CG2 C 21.40 0.00 1 800 474 80 VAL N N 124.93 0.03 1 801 475 81 VAL H H 9.16 0.01 1 802 475 81 VAL HA H 4.51 0.01 1 803 475 81 VAL HB H 1.85 0.01 1 804 475 81 VAL HG1 H 0.79 0.01 2 805 475 81 VAL HG2 H 0.80 0.01 2 806 475 81 VAL CA C 60.50 0.02 1 807 475 81 VAL CB C 36.27 0.05 1 808 475 81 VAL CG1 C 20.71 0.00 1 809 475 81 VAL CG2 C 21.01 0.08 1 810 475 81 VAL N N 126.75 0.03 1 811 476 82 THR H H 8.73 0.01 1 812 476 82 THR HA H 4.96 0.01 1 813 476 82 THR HB H 3.77 0.01 1 814 476 82 THR HG2 H 0.91 0.02 1 815 476 82 THR CA C 61.87 0.02 1 816 476 82 THR CB C 69.66 0.04 1 817 476 82 THR CG2 C 21.28 0.00 1 818 476 82 THR N N 123.49 0.01 1 819 477 83 VAL H H 8.63 0.01 1 820 477 83 VAL HA H 3.74 0.01 1 821 477 83 VAL HB H 2.36 0.00 1 822 477 83 VAL HG1 H 0.77 0.01 2 823 477 83 VAL HG2 H 0.95 0.01 2 824 477 83 VAL CA C 63.57 0.02 1 825 477 83 VAL CB C 31.52 0.05 1 826 477 83 VAL CG1 C 21.32 0.04 1 827 477 83 VAL CG2 C 22.89 0.01 1 828 477 83 VAL N N 129.31 0.03 1 829 478 84 GLY H H 8.74 0.01 1 830 478 84 GLY HA2 H 3.98 0.02 1 831 478 84 GLY HA3 H 3.94 0.02 1 832 478 84 GLY CA C 45.37 0.01 1 833 478 84 GLY N N 116.47 0.01 1 834 479 85 ASN H H 8.22 0.01 1 835 479 85 ASN HA H 4.70 0.01 1 836 479 85 ASN HB2 H 2.75 0.02 1 837 479 85 ASN HB3 H 2.66 0.02 1 838 479 85 ASN HD21 H 6.85 0.00 1 839 479 85 ASN HD22 H 7.53 0.01 1 840 479 85 ASN CA C 53.10 0.00 1 841 479 85 ASN CB C 39.26 0.04 1 842 479 85 ASN N N 118.81 0.05 1 843 479 85 ASN ND2 N 112.76 0.03 1 844 480 86 SER H H 8.32 0.01 1 845 480 86 SER HA H 4.33 0.00 1 846 480 86 SER HB2 H 3.81 0.02 1 847 480 86 SER HB3 H 3.75 0.02 1 848 480 86 SER CA C 58.63 0.02 1 849 480 86 SER CB C 63.75 0.05 1 850 480 86 SER N N 115.99 0.02 1 stop_ save_