data_15458 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the F0 domain (residues 1-85) of the Talin FERM domain ; _BMRB_accession_number 15458 _BMRB_flat_file_name bmr15458.str _Entry_type original _Submission_date 2007-09-05 _Accession_date 2007-09-05 _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 Goult Benjamin T. . 2 Elliott Paul R. . 3 Roberts Gordon C.K. . 4 Critchley David R. . 5 Barsukov Igor L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 365 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15457 'domain, 1655-1822' 15615 'F0F1 double domain' 15616 F1 15625 'Residues 1815-1973' 16930 'F2 domain (residues 196-309)' 16932 'F2F3 domain (residues 196-405)' 16959 'F1F2 double domain (residues 86-303)' 17070 'domain C' stop_ _Original_release_date 2010-02-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR structure of the F0F1 double domain from the Talin Ferm domain' _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 Goult Benjamin T. . stop_ _Journal_abbreviation . _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 F0 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $F0_domain_of_Talin 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_F0_domain_of_Talin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common F0_domain_of_Talin _Molecular_mass 10339.090 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GIDPFTMVALSLKISIGNVV KTMQFEPSTMVYDACRMIRE RIPEALAGPPNDFGLFLSDD DPKKGIWLEAGKALDYYMLR NGDTMEYRKKQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 ILE 3 -3 ASP 4 -2 PRO 5 -1 PHE 6 0 THR 7 1 MET 8 2 VAL 9 3 ALA 10 4 LEU 11 5 SER 12 6 LEU 13 7 LYS 14 8 ILE 15 9 SER 16 10 ILE 17 11 GLY 18 12 ASN 19 13 VAL 20 14 VAL 21 15 LYS 22 16 THR 23 17 MET 24 18 GLN 25 19 PHE 26 20 GLU 27 21 PRO 28 22 SER 29 23 THR 30 24 MET 31 25 VAL 32 26 TYR 33 27 ASP 34 28 ALA 35 29 CYS 36 30 ARG 37 31 MET 38 32 ILE 39 33 ARG 40 34 GLU 41 35 ARG 42 36 ILE 43 37 PRO 44 38 GLU 45 39 ALA 46 40 LEU 47 41 ALA 48 42 GLY 49 43 PRO 50 44 PRO 51 45 ASN 52 46 ASP 53 47 PHE 54 48 GLY 55 49 LEU 56 50 PHE 57 51 LEU 58 52 SER 59 53 ASP 60 54 ASP 61 55 ASP 62 56 PRO 63 57 LYS 64 58 LYS 65 59 GLY 66 60 ILE 67 61 TRP 68 62 LEU 69 63 GLU 70 64 ALA 71 65 GLY 72 66 LYS 73 67 ALA 74 68 LEU 75 69 ASP 76 70 TYR 77 71 TYR 78 72 MET 79 73 LEU 80 74 ARG 81 75 ASN 82 76 GLY 83 77 ASP 84 78 THR 85 79 MET 86 80 GLU 87 81 TYR 88 82 ARG 89 83 LYS 90 84 LYS 91 85 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 15615 F0F1 100.00 208 100.00 100.00 8.87e-60 PDB 2KC1 "Nmr Structure Of The F0 Domain (Residues 0-85) Of The Talin Ferm Domain" 100.00 91 100.00 100.00 9.36e-60 PDB 2KMA "Nmr Structure Of The F0f1 Double Domain (Residues 1-202) Of The Talin Ferm Domain" 100.00 178 100.00 100.00 1.27e-59 PDB 3IVF "Crystal Structure Of The Talin Head Ferm Domain" 93.41 371 100.00 100.00 1.30e-52 DBJ BAC65702 "mKIAA1027 protein [Mus musculus]" 94.51 2564 100.00 100.00 2.36e-52 DBJ BAE27781 "unnamed protein product [Mus musculus]" 93.41 2541 100.00 100.00 1.08e-51 EMBL CAA39588 "talin [Mus musculus]" 93.41 2541 100.00 100.00 1.08e-51 GB AAI50811 "Talin 1 [Mus musculus]" 93.41 2541 100.00 100.00 1.08e-51 GB EDL02466 "talin 1, isoform CRA_b [Mus musculus]" 93.41 2541 100.00 100.00 1.08e-51 GB EDL02467 "talin 1, isoform CRA_b [Mus musculus]" 93.41 2541 100.00 100.00 1.08e-51 GB EDL98751 "rCG55135, isoform CRA_a [Rattus norvegicus]" 94.51 2577 97.67 100.00 3.06e-51 GB EDL98752 "rCG55135, isoform CRA_b [Rattus norvegicus]" 93.41 2541 97.65 100.00 1.33e-50 PRF 1617167A talin 93.41 2541 100.00 100.00 1.08e-51 REF NP_001034114 "talin-1 [Rattus norvegicus]" 93.41 2541 97.65 100.00 1.33e-50 REF NP_035732 "talin-1 [Mus musculus]" 93.41 2541 100.00 100.00 1.08e-51 REF XP_002918927 "PREDICTED: talin-1 [Ailuropoda melanoleuca]" 93.41 2541 97.65 100.00 2.42e-50 REF XP_003341683 "PREDICTED: LOW QUALITY PROTEIN: talin-1 [Monodelphis domestica]" 93.41 2540 98.82 100.00 4.92e-51 REF XP_003407647 "PREDICTED: talin-1 [Loxodonta africana]" 93.41 2544 97.65 100.00 1.92e-50 SP P26039 "RecName: Full=Talin-1" 93.41 2541 100.00 100.00 1.08e-51 stop_ 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 $F0_domain_of_Talin Mouse 10090 Eukaryota Metazoa Mus musculus TLN1 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 $F0_domain_of_Talin 'recombinant technology' . Escherichia coli 'BL21 (DE3)' PET-151 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_double-labelled _Saveframe_category sample _Sample_type solution _Details '13C, 15N F0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F0_domain_of_Talin 1 mM '[U-100% 13C; U-100% 15N]' NaCl 50 mM . stop_ save_ save_single-labelled _Saveframe_category sample _Sample_type solution _Details '15N labeled F0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F0_domain_of_Talin 1 mM '[U-100% 15N]' NaCl 50 mM . stop_ save_ save_unlabelled _Saveframe_category sample _Sample_type solution _Details 'unlabelled F0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F0_domain_of_Talin 1 mM 'natural abundance' NaCl 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 11 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'with cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $single-labelled save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $double-labelled save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $double-labelled save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $double-labelled save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $double-labelled save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $double-labelled save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $double-labelled save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $double-labelled save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $single-labelled save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $double-labelled 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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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' stop_ loop_ _Sample_label $single-labelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 1 GLY HA2 H 3.865 0.015 1 2 1 1 GLY HA3 H 3.865 0.015 1 3 1 1 GLY CA C 45.178 0.2 1 4 2 2 ILE HA H 4.113 0.015 1 5 2 2 ILE HB H 1.725 0.015 1 6 2 2 ILE HD1 H 0.760 0.015 1 7 2 2 ILE HG12 H 1.070 0.015 1 8 2 2 ILE HG13 H 1.342 0.015 1 9 2 2 ILE HG2 H 0.783 0.015 1 10 2 2 ILE C C 175.633 0.2 1 11 2 2 ILE CA C 60.578 0.2 1 12 2 2 ILE CB C 38.699 0.2 1 13 2 2 ILE CD1 C 12.737 0.2 1 14 2 2 ILE CG1 C 26.801 0.002 1 15 2 2 ILE CG2 C 17.157 0.2 1 16 3 3 ASP H H 8.368 0.015 1 17 3 3 ASP HA H 4.796 0.015 1 18 3 3 ASP HB2 H 2.474 0.015 1 19 3 3 ASP HB3 H 2.668 0.015 1 20 3 3 ASP CA C 51.807 0.2 1 21 3 3 ASP CB C 40.957 0.2 1 22 3 3 ASP N N 126.280 0.2 1 23 4 4 PRO HA H 4.250 0.015 1 24 4 4 PRO HB2 H 1.594 0.015 1 25 4 4 PRO HB3 H 2.090 0.015 1 26 4 4 PRO HD2 H 3.674 0.015 1 27 4 4 PRO HD3 H 3.793 0.015 1 28 4 4 PRO HG2 H 1.697 0.015 1 29 4 4 PRO HG3 H 1.841 0.015 1 30 4 4 PRO C C 176.876 0.2 1 31 4 4 PRO CA C 63.231 0.2 1 32 4 4 PRO CB C 31.615 0.016 1 33 4 4 PRO CD C 50.510 0.007 1 34 4 4 PRO CG C 26.547 0.002 1 35 5 5 PHE H H 8.160 0.015 1 36 5 5 PHE HA H 4.527 0.015 1 37 5 5 PHE HB2 H 2.986 0.015 1 38 5 5 PHE HB3 H 3.104 0.015 1 39 5 5 PHE C C 176.097 0.2 1 40 5 5 PHE CA C 57.945 0.2 1 41 5 5 PHE CB C 38.760 0.004 1 42 5 5 PHE N N 118.623 0.2 1 43 6 6 THR H H 8.029 0.015 1 44 6 6 THR HA H 4.194 0.015 1 45 6 6 THR HB H 4.132 0.015 1 46 6 6 THR HG2 H 1.131 0.015 1 47 6 6 THR C C 174.333 0.2 1 48 6 6 THR CA C 61.978 0.2 1 49 6 6 THR CB C 69.621 0.2 1 50 6 6 THR CG2 C 21.180 0.2 1 51 6 6 THR N N 114.670 0.2 1 52 7 7 MET H H 8.138 0.015 1 53 7 7 MET HA H 4.397 0.015 1 54 7 7 MET HB2 H 1.958 0.015 1 55 7 7 MET HB3 H 2.037 0.015 1 56 7 7 MET HG2 H 2.528 0.015 1 57 7 7 MET HG3 H 2.463 0.015 1 58 7 7 MET C C 175.747 0.2 1 59 7 7 MET CA C 55.489 0.2 1 60 7 7 MET CB C 32.574 0.005 1 61 7 7 MET CG C 31.682 0.001 1 62 7 7 MET N N 121.990 0.2 1 63 8 8 VAL H H 7.971 0.015 1 64 8 8 VAL HA H 4.108 0.015 1 65 8 8 VAL HB H 2.053 0.015 1 66 8 8 VAL HG1 H 0.860 0.015 1 67 8 8 VAL HG2 H 0.866 0.015 1 68 8 8 VAL C C 174.858 0.2 1 69 8 8 VAL CA C 61.629 0.2 1 70 8 8 VAL CB C 32.254 0.2 1 71 8 8 VAL CG1 C 19.933 0.2 1 72 8 8 VAL CG2 C 20.992 0.2 1 73 8 8 VAL N N 119.781 0.2 1 74 9 9 ALA H H 7.850 0.015 1 75 9 9 ALA HA H 4.276 0.015 1 76 9 9 ALA HB H 1.101 0.015 1 77 9 9 ALA C C 176.490 0.2 1 78 9 9 ALA CA C 51.872 0.2 1 79 9 9 ALA CB C 19.740 0.2 1 80 9 9 ALA N N 124.827 0.2 1 81 10 10 LEU H H 8.724 0.015 1 82 10 10 LEU HA H 4.706 0.015 1 83 10 10 LEU HB2 H 1.575 0.015 1 84 10 10 LEU HB3 H 1.280 0.015 1 85 10 10 LEU HD1 H 0.689 0.015 1 86 10 10 LEU HD2 H 0.707 0.015 1 87 10 10 LEU HG H 1.475 0.015 1 88 10 10 LEU C C 175.893 0.2 1 89 10 10 LEU CA C 53.353 0.2 1 90 10 10 LEU CB C 44.307 0.013 1 91 10 10 LEU CD1 C 24.510 0.2 1 92 10 10 LEU CD2 C 24.020 0.2 1 93 10 10 LEU CG C 26.905 0.2 1 94 10 10 LEU N N 122.185 0.2 1 95 11 11 SER H H 8.644 0.015 1 96 11 11 SER HA H 4.892 0.015 1 97 11 11 SER HB2 H 3.548 0.015 1 98 11 11 SER HB3 H 3.588 0.015 1 99 11 11 SER C C 173.954 0.2 1 100 11 11 SER CA C 56.815 0.2 1 101 11 11 SER CB C 62.724 0.006 1 102 11 11 SER N N 119.845 0.2 1 103 12 12 LEU H H 8.898 0.015 1 104 12 12 LEU HA H 4.971 0.015 1 105 12 12 LEU HB2 H 1.309 0.015 1 106 12 12 LEU HB3 H 1.635 0.015 1 107 12 12 LEU HD1 H 0.703 0.015 1 108 12 12 LEU HD2 H 1.552 0.015 1 109 12 12 LEU HG H 0.878 0.015 1 110 12 12 LEU C C 175.033 0.2 1 111 12 12 LEU CA C 52.463 0.2 1 112 12 12 LEU CB C 45.564 0.005 1 113 12 12 LEU CD1 C 25.945 0.2 1 114 12 12 LEU CD2 C 26.728 0.2 1 115 12 12 LEU CG C 24.644 0.2 1 116 12 12 LEU N N 126.342 0.2 1 117 13 13 LYS H H 8.661 0.015 1 118 13 13 LYS HA H 4.500 0.015 1 119 13 13 LYS HB2 H 1.817 0.015 1 120 13 13 LYS HB3 H 1.331 0.015 1 121 13 13 LYS HD2 H 1.463 0.015 1 122 13 13 LYS HD3 H 1.463 0.015 1 123 13 13 LYS HE2 H 2.799 0.015 1 124 13 13 LYS HE3 H 2.799 0.015 1 125 13 13 LYS HG2 H 1.199 0.015 1 126 13 13 LYS HG3 H 1.144 0.015 1 127 13 13 LYS C C 174.391 0.2 1 128 13 13 LYS CA C 55.399 0.2 1 129 13 13 LYS CB C 32.618 0.012 1 130 13 13 LYS CD C 28.983 0.2 1 131 13 13 LYS CE C 41.872 0.2 1 132 13 13 LYS CG C 25.172 0.015 1 133 13 13 LYS N N 121.076 0.2 1 134 14 14 ILE H H 9.029 0.015 1 135 14 14 ILE HA H 4.906 0.015 1 136 14 14 ILE HB H 2.078 0.015 1 137 14 14 ILE HD1 H 0.711 0.015 1 138 14 14 ILE HG12 H 1.657 0.015 1 139 14 14 ILE HG13 H 1.413 0.015 1 140 14 14 ILE HG2 H 0.736 0.015 1 141 14 14 ILE C C 175.208 0.2 1 142 14 14 ILE CA C 57.177 0.2 1 143 14 14 ILE CB C 36.791 0.2 1 144 14 14 ILE CD1 C 10.918 0.2 1 145 14 14 ILE CG1 C 26.555 0.013 1 146 14 14 ILE CG2 C 17.105 0.2 1 147 14 14 ILE N N 124.296 0.2 1 148 15 15 SER H H 8.839 0.015 1 149 15 15 SER HA H 5.295 0.015 1 150 15 15 SER HB2 H 3.575 0.015 1 151 15 15 SER HB3 H 3.667 0.015 1 152 15 15 SER C C 173.925 0.2 1 153 15 15 SER CA C 55.868 0.2 1 154 15 15 SER CB C 64.218 0.015 1 155 15 15 SER N N 121.544 0.2 1 156 16 16 ILE H H 8.884 0.015 1 157 16 16 ILE HA H 4.622 0.015 1 158 16 16 ILE HB H 1.815 0.015 1 159 16 16 ILE HD1 H 0.688 0.015 1 160 16 16 ILE HG12 H 1.580 0.015 1 161 16 16 ILE HG13 H 1.171 0.015 1 162 16 16 ILE HG2 H 0.877 0.015 1 163 16 16 ILE C C 176.268 0.2 1 164 16 16 ILE CA C 60.037 0.2 1 165 16 16 ILE CB C 39.264 0.2 1 166 16 16 ILE CD1 C 15.110 0.2 1 167 16 16 ILE CG1 C 27.748 0.005 1 168 16 16 ILE CG2 C 17.625 0.2 1 169 16 16 ILE N N 126.921 0.2 1 170 17 17 GLY H H 9.116 0.015 1 171 17 17 GLY HA2 H 3.667 0.015 1 172 17 17 GLY HA3 H 3.958 0.015 1 173 17 17 GLY CA C 47.191 0.005 1 174 17 17 GLY N N 117.554 0.2 1 175 18 18 ASN HA H 4.651 0.015 1 176 18 18 ASN HB2 H 2.823 0.015 1 177 18 18 ASN HB3 H 2.856 0.015 1 178 18 18 ASN C C 174.566 0.2 1 179 18 18 ASN CA C 53.044 0.2 1 180 18 18 ASN CB C 38.229 0.007 1 181 19 19 VAL H H 8.089 0.015 1 182 19 19 VAL HA H 4.219 0.015 1 183 19 19 VAL HB H 2.179 0.015 1 184 19 19 VAL HG1 H 0.822 0.015 1 185 19 19 VAL HG2 H 0.914 0.015 1 186 19 19 VAL C C 175.866 0.2 1 187 19 19 VAL CA C 61.620 0.2 1 188 19 19 VAL CB C 33.440 0.2 1 189 19 19 VAL CG1 C 20.703 0.2 1 190 19 19 VAL CG2 C 20.620 0.2 1 191 19 19 VAL N N 120.985 0.2 1 192 20 20 VAL H H 8.206 0.015 1 193 20 20 VAL HA H 4.995 0.015 1 194 20 20 VAL HB H 1.792 0.015 1 195 20 20 VAL HG1 H 0.778 0.015 1 196 20 20 VAL HG2 H 0.707 0.015 1 197 20 20 VAL C C 175.706 0.2 1 198 20 20 VAL CA C 60.648 0.2 1 199 20 20 VAL CB C 33.666 0.2 1 200 20 20 VAL CG1 C 20.781 0.2 1 201 20 20 VAL CG2 C 21.106 0.2 1 202 20 20 VAL N N 124.968 0.2 1 203 21 21 LYS H H 8.907 0.015 1 204 21 21 LYS HA H 4.680 0.015 1 205 21 21 LYS HB2 H 1.475 0.015 1 206 21 21 LYS HB3 H 1.704 0.015 1 207 21 21 LYS HD2 H 1.580 0.015 1 208 21 21 LYS HD3 H 1.670 0.015 1 209 21 21 LYS HE2 H 2.801 0.015 1 210 21 21 LYS HE3 H 2.906 0.015 1 211 21 21 LYS HG2 H 1.246 0.015 1 212 21 21 LYS HG3 H 1.303 0.015 1 213 21 21 LYS C C 175.152 0.2 1 214 21 21 LYS CA C 53.353 0.2 1 215 21 21 LYS CB C 35.713 0.005 1 216 21 21 LYS CD C 28.408 0.008 1 217 21 21 LYS CE C 41.822 0.2 1 218 21 21 LYS CG C 24.451 0.002 1 219 21 21 LYS N N 127.411 0.2 1 220 22 22 THR H H 8.608 0.015 1 221 22 22 THR HA H 4.958 0.015 1 222 22 22 THR HB H 3.869 0.015 1 223 22 22 THR HG2 H 0.935 0.015 1 224 22 22 THR C C 174.333 0.2 1 225 22 22 THR CA C 62.389 0.2 1 226 22 22 THR CB C 68.688 0.2 1 227 22 22 THR CG2 C 21.324 0.2 1 228 22 22 THR N N 120.316 0.2 1 229 23 23 MET H H 9.137 0.015 1 230 23 23 MET HA H 4.384 0.015 1 231 23 23 MET HB2 H 1.477 0.015 1 232 23 23 MET HB3 H 1.477 0.015 1 233 23 23 MET HE H 1.686 0.015 1 234 23 23 MET HG2 H 2.141 0.015 1 235 23 23 MET HG3 H 2.076 0.015 1 236 23 23 MET C C 172.496 0.2 1 237 23 23 MET CA C 54.469 0.2 1 238 23 23 MET CB C 37.405 0.2 1 239 23 23 MET CE C 16.232 0.2 1 240 23 23 MET CG C 32.033 0.005 1 241 23 23 MET N N 126.648 0.2 1 242 24 24 GLN H H 7.667 0.015 1 243 24 24 GLN HA H 5.269 0.015 1 244 24 24 GLN HB2 H 1.593 0.015 1 245 24 24 GLN HB3 H 1.446 0.015 1 246 24 24 GLN HE22 H 6.670 0.015 1 247 24 24 GLN HG2 H 2.026 0.015 1 248 24 24 GLN HG3 H 2.026 0.015 1 249 24 24 GLN C C 175.091 0.2 1 250 24 24 GLN CA C 53.962 0.2 1 251 24 24 GLN CB C 30.654 0.2 1 252 24 24 GLN CG C 34.282 0.2 1 253 24 24 GLN N N 118.534 0.2 1 254 24 24 GLN NE2 N 111.426 0.2 1 255 25 25 PHE H H 8.829 0.015 1 256 25 25 PHE HA H 4.849 0.015 1 257 25 25 PHE HB2 H 2.287 0.015 1 258 25 25 PHE HB3 H 2.924 0.015 1 259 25 25 PHE C C 175.703 0.2 1 260 25 25 PHE CA C 55.585 0.2 1 261 25 25 PHE CB C 43.687 0.010 1 262 25 25 PHE N N 118.434 0.2 1 263 26 26 GLU H H 9.207 0.015 1 264 26 26 GLU HA H 4.648 0.015 1 265 26 26 GLU HB2 H 1.895 0.015 1 266 26 26 GLU HB3 H 2.120 0.015 1 267 26 26 GLU HG2 H 2.354 0.015 1 268 26 26 GLU HG3 H 2.354 0.015 1 269 26 26 GLU CA C 55.108 0.2 1 270 26 26 GLU CB C 28.361 0.2 1 271 26 26 GLU CG C 36.368 0.2 1 272 26 26 GLU N N 123.511 0.2 1 273 27 27 PRO HA H 4.097 0.015 1 274 27 27 PRO HB2 H 2.084 0.015 1 275 27 27 PRO HB3 H 2.336 0.015 1 276 27 27 PRO HD2 H 3.869 0.015 1 277 27 27 PRO HD3 H 3.816 0.015 1 278 27 27 PRO HG2 H 1.936 0.015 1 279 27 27 PRO HG3 H 2.144 0.015 1 280 27 27 PRO C C 174.115 0.2 1 281 27 27 PRO CA C 65.457 0.2 1 282 27 27 PRO CB C 31.336 0.012 1 283 27 27 PRO CD C 50.764 0.005 1 284 27 27 PRO CG C 27.633 0.001 1 285 28 28 SER H H 7.388 0.015 1 286 28 28 SER HA H 4.318 0.015 1 287 28 28 SER HB2 H 3.798 0.015 1 288 28 28 SER HB3 H 4.033 0.015 1 289 28 28 SER C C 174.333 0.2 1 290 28 28 SER CA C 57.492 0.2 1 291 28 28 SER CB C 62.876 0.005 1 292 28 28 SER N N 105.744 0.2 1 293 29 29 THR H H 7.713 0.015 1 294 29 29 THR HA H 3.894 0.015 1 295 29 29 THR HB H 3.938 0.015 1 296 29 29 THR HG2 H 1.363 0.015 1 297 29 29 THR C C 173.444 0.2 1 298 29 29 THR CA C 64.213 0.2 1 299 29 29 THR CB C 69.826 0.2 1 300 29 29 THR CG2 C 21.332 0.2 1 301 29 29 THR N N 120.301 0.2 1 302 30 30 MET H H 9.130 0.015 1 303 30 30 MET HB2 H 1.735 0.015 1 304 30 30 MET HB3 H 1.735 0.015 1 305 30 30 MET HE H 2.017 0.015 1 306 30 30 MET HG2 H 2.605 0.015 1 307 30 30 MET HG3 H 2.726 0.015 1 308 30 30 MET C C 178.719 0.2 1 309 30 30 MET CB C 31.628 0.2 1 310 30 30 MET CE C 16.648 0.2 1 311 30 30 MET CG C 31.877 0.003 1 312 30 30 MET N N 125.938 0.2 1 313 31 31 VAL H H 9.469 0.015 1 314 31 31 VAL HA H 3.272 0.015 1 315 31 31 VAL HB H 2.729 0.015 1 316 31 31 VAL HG1 H 0.745 0.015 2 317 31 31 VAL HG2 H 0.962 0.015 2 318 31 31 VAL C C 178.924 0.2 1 319 31 31 VAL CA C 67.709 0.2 1 320 31 31 VAL CB C 30.536 0.2 1 321 31 31 VAL CG1 C 21.395 0.2 2 322 31 31 VAL CG2 C 24.555 0.2 2 323 31 31 VAL N N 127.636 0.2 1 324 32 32 TYR H H 8.687 0.015 1 325 32 32 TYR HA H 4.373 0.015 1 326 32 32 TYR HB2 H 2.808 0.015 1 327 32 32 TYR HB3 H 3.189 0.015 1 328 32 32 TYR CA C 60.835 0.2 1 329 32 32 TYR CB C 37.883 0.003 1 330 32 32 TYR N N 116.369 0.2 1 331 33 33 ASP H H 6.714 0.015 1 332 33 33 ASP HA H 4.618 0.015 1 333 33 33 ASP HB2 H 2.603 0.015 1 334 33 33 ASP HB3 H 2.603 0.015 1 335 33 33 ASP C C 177.566 0.2 1 336 33 33 ASP CA C 56.657 0.2 1 337 33 33 ASP CB C 40.852 0.2 1 338 33 33 ASP N N 121.952 0.2 1 339 34 34 ALA H H 8.599 0.015 1 340 34 34 ALA HA H 4.234 0.015 1 341 34 34 ALA HB H 1.002 0.015 1 342 34 34 ALA C C 179.547 0.2 1 343 34 34 ALA CA C 54.917 0.2 1 344 34 34 ALA CB C 16.673 0.2 1 345 34 34 ALA N N 124.574 0.2 1 346 35 35 CYS H H 8.217 0.015 1 347 35 35 CYS HA H 3.909 0.015 1 348 35 35 CYS HB2 H 2.956 0.015 1 349 35 35 CYS HB3 H 3.206 0.015 1 350 35 35 CYS C C 175.554 0.2 1 351 35 35 CYS CA C 64.476 0.2 1 352 35 35 CYS CB C 26.547 0.012 1 353 35 35 CYS N N 113.583 0.2 1 354 36 36 ARG H H 7.184 0.015 1 355 36 36 ARG HA H 3.808 0.015 1 356 36 36 ARG HB2 H 1.858 0.015 1 357 36 36 ARG HB3 H 2.095 0.015 1 358 36 36 ARG HD2 H 3.152 0.015 2 359 36 36 ARG HD3 H 3.224 0.015 2 360 36 36 ARG HG2 H 1.472 0.015 2 361 36 36 ARG HG3 H 1.658 0.015 2 362 36 36 ARG C C 178.418 0.2 1 363 36 36 ARG CA C 59.682 0.2 1 364 36 36 ARG CB C 28.911 0.006 1 365 36 36 ARG CD C 42.802 0.2 1 366 36 36 ARG CG C 26.664 0.005 1 367 36 36 ARG N N 119.981 0.2 1 368 37 37 MET H H 8.311 0.015 1 369 37 37 MET HA H 3.874 0.015 1 370 37 37 MET HB2 H 2.329 0.015 1 371 37 37 MET HB3 H 1.990 0.015 1 372 37 37 MET HG2 H 2.522 0.015 1 373 37 37 MET HG3 H 2.722 0.015 1 374 37 37 MET C C 178.682 0.2 1 375 37 37 MET CA C 59.064 0.2 1 376 37 37 MET CB C 33.453 0.020 1 377 37 37 MET CG C 32.186 0.009 1 378 37 37 MET N N 118.380 0.2 1 379 38 38 ILE H H 8.088 0.015 1 380 38 38 ILE HA H 3.228 0.015 1 381 38 38 ILE HB H 1.561 0.015 1 382 38 38 ILE HD1 H 0.125 0.015 1 383 38 38 ILE HG12 H 1.963 0.015 1 384 38 38 ILE HG13 H 0.980 0.015 1 385 38 38 ILE HG2 H 0.720 0.015 1 386 38 38 ILE C C 176.558 0.2 1 387 38 38 ILE CA C 65.848 0.2 1 388 38 38 ILE CB C 37.995 0.2 1 389 38 38 ILE CD1 C 15.965 0.2 1 390 38 38 ILE CG1 C 30.143 0.010 1 391 38 38 ILE CG2 C 15.679 0.2 1 392 38 38 ILE N N 120.399 0.2 1 393 39 39 ARG H H 7.471 0.015 1 394 39 39 ARG HA H 3.565 0.015 1 395 39 39 ARG HB2 H 1.719 0.015 1 396 39 39 ARG HB3 H 1.719 0.015 1 397 39 39 ARG HD2 H 3.040 0.015 2 398 39 39 ARG HD3 H 3.237 0.015 2 399 39 39 ARG HG2 H 1.180 0.015 1 400 39 39 ARG C C 177.649 0.2 1 401 39 39 ARG CA C 59.044 0.2 1 402 39 39 ARG CB C 30.126 0.2 1 403 39 39 ARG CD C 43.290 0.003 1 404 39 39 ARG CG C 28.587 0.029 1 405 39 39 ARG N N 116.826 0.2 1 406 40 40 GLU H H 7.633 0.015 1 407 40 40 GLU HA H 3.956 0.015 1 408 40 40 GLU HB2 H 1.942 0.015 1 409 40 40 GLU HB3 H 2.022 0.015 1 410 40 40 GLU HG2 H 2.158 0.015 1 411 40 40 GLU HG3 H 2.426 0.015 1 412 40 40 GLU C C 178.103 0.2 1 413 40 40 GLU CA C 57.762 0.2 1 414 40 40 GLU CB C 29.863 0.003 1 415 40 40 GLU CG C 36.346 0.003 1 416 40 40 GLU N N 115.143 0.2 1 417 41 41 ARG H H 7.535 0.015 1 418 41 41 ARG HA H 4.321 0.015 1 419 41 41 ARG HB2 H 1.685 0.015 1 420 41 41 ARG HB3 H 1.883 0.015 1 421 41 41 ARG HD2 H 3.015 0.015 2 422 41 41 ARG HD3 H 3.116 0.015 2 423 41 41 ARG HG2 H 1.651 0.015 1 424 41 41 ARG HG3 H 1.651 0.015 1 425 41 41 ARG C C 176.042 0.2 1 426 41 41 ARG CA C 55.961 0.2 1 427 41 41 ARG CB C 31.725 0.011 1 428 41 41 ARG CD C 42.659 0.007 1 429 41 41 ARG CG C 26.872 0.2 1 430 41 41 ARG N N 116.345 0.2 1 431 42 42 ILE H H 7.934 0.015 1 432 42 42 ILE HA H 4.505 0.015 1 433 42 42 ILE HB H 1.867 0.015 1 434 42 42 ILE HD1 H 0.661 0.015 1 435 42 42 ILE HG12 H 1.478 0.015 1 436 42 42 ILE HG13 H 1.478 0.015 1 437 42 42 ILE CA C 58.268 0.2 1 438 42 42 ILE CB C 37.783 0.2 1 439 42 42 ILE CD1 C 13.491 0.2 1 440 42 42 ILE CG1 C 26.154 0.2 1 441 42 42 ILE N N 119.857 0.2 1 442 43 43 PRO HA H 4.166 0.015 1 443 43 43 PRO HB2 H 1.809 0.015 1 444 43 43 PRO HB3 H 2.252 0.015 1 445 43 43 PRO HD2 H 3.737 0.015 1 446 43 43 PRO HD3 H 3.737 0.015 1 447 43 43 PRO HG2 H 2.026 0.015 1 448 43 43 PRO HG3 H 1.906 0.015 1 449 43 43 PRO C C 178.889 0.2 1 450 43 43 PRO CA C 64.721 0.2 1 451 43 43 PRO CB C 31.392 0.013 1 452 43 43 PRO CD C 50.472 0.2 1 453 43 43 PRO CG C 27.120 0.001 1 454 44 44 GLU H H 9.416 0.015 1 455 44 44 GLU HA H 3.936 0.015 1 456 44 44 GLU HB2 H 1.795 0.015 1 457 44 44 GLU HB3 H 1.919 0.015 1 458 44 44 GLU HG2 H 2.234 0.015 1 459 44 44 GLU HG3 H 2.404 0.015 1 460 44 44 GLU C C 176.976 0.2 1 461 44 44 GLU CA C 59.340 0.2 1 462 44 44 GLU CB C 28.233 0.008 1 463 44 44 GLU CG C 37.159 0.008 1 464 44 44 GLU N N 118.798 0.2 1 465 45 45 ALA H H 7.992 0.015 1 466 45 45 ALA HA H 4.048 0.015 1 467 45 45 ALA HB H 1.133 0.015 1 468 45 45 ALA C C 176.892 0.2 1 469 45 45 ALA CA C 52.546 0.2 1 470 45 45 ALA CB C 19.463 0.2 1 471 45 45 ALA N N 119.976 0.2 1 472 46 46 LEU H H 7.391 0.015 1 473 46 46 LEU HA H 4.210 0.015 1 474 46 46 LEU HB2 H 1.533 0.015 1 475 46 46 LEU HB3 H 1.677 0.015 1 476 46 46 LEU HD1 H 0.835 0.015 1 477 46 46 LEU HD2 H 0.734 0.015 1 478 46 46 LEU HG H 1.604 0.015 1 479 46 46 LEU C C 176.746 0.2 1 480 46 46 LEU CA C 54.267 0.2 1 481 46 46 LEU CB C 40.616 0.008 1 482 46 46 LEU CD1 C 24.882 0.2 1 483 46 46 LEU CD2 C 22.928 0.2 1 484 46 46 LEU CG C 26.406 0.2 1 485 46 46 LEU N N 117.463 0.2 1 486 47 47 ALA H H 7.414 0.015 1 487 47 47 ALA HA H 4.216 0.015 1 488 47 47 ALA HB H 1.335 0.015 1 489 47 47 ALA C C 176.877 0.2 1 490 47 47 ALA CA C 52.485 0.2 1 491 47 47 ALA CB C 19.105 0.2 1 492 47 47 ALA N N 122.615 0.2 1 493 48 48 GLY H H 7.579 0.015 1 494 48 48 GLY HA2 H 4.052 0.015 1 495 48 48 GLY HA3 H 4.232 0.015 1 496 48 48 GLY CA C 44.150 0.001 1 497 48 48 GLY N N 106.444 0.2 1 498 49 49 PRO HB2 H 2.333 0.015 1 499 49 49 PRO HB3 H 1.985 0.015 1 500 49 49 PRO HD2 H 3.676 0.015 1 501 49 49 PRO HD3 H 3.676 0.015 1 502 49 49 PRO HG2 H 2.025 0.015 1 503 49 49 PRO HG3 H 1.959 0.015 1 504 49 49 PRO CB C 30.960 0.003 1 505 49 49 PRO CD C 49.656 0.2 1 506 49 49 PRO CG C 27.317 0.007 1 507 50 50 PRO HA H 4.216 0.015 1 508 50 50 PRO HB2 H 1.989 0.015 1 509 50 50 PRO HB3 H 2.124 0.015 1 510 50 50 PRO HD2 H 3.792 0.015 1 511 50 50 PRO HD3 H 3.792 0.015 1 512 50 50 PRO HG2 H 1.903 0.015 1 513 50 50 PRO HG3 H 2.064 0.015 1 514 50 50 PRO C C 178.445 0.2 1 515 50 50 PRO CA C 65.115 0.2 1 516 50 50 PRO CB C 31.600 0.003 1 517 50 50 PRO CD C 50.161 0.2 1 518 50 50 PRO CG C 27.163 0.011 1 519 51 51 ASN H H 8.518 0.015 1 520 51 51 ASN HB2 H 2.748 0.015 1 521 51 51 ASN HB3 H 2.775 0.015 1 522 51 51 ASN C C 175.374 0.2 1 523 51 51 ASN CB C 37.438 0.012 1 524 51 51 ASN N N 112.608 0.2 1 525 52 52 ASP H H 7.852 0.015 1 526 52 52 ASP HA H 4.507 0.015 1 527 52 52 ASP HB2 H 2.422 0.015 1 528 52 52 ASP HB3 H 2.591 0.015 1 529 52 52 ASP C C 174.715 0.2 1 530 52 52 ASP CA C 54.535 0.2 1 531 52 52 ASP CB C 40.920 0.004 1 532 52 52 ASP N N 118.064 0.2 1 533 53 53 PHE H H 7.438 0.015 1 534 53 53 PHE HA H 4.813 0.015 1 535 53 53 PHE HB2 H 2.573 0.015 1 536 53 53 PHE HB3 H 1.849 0.015 1 537 53 53 PHE C C 175.010 0.2 1 538 53 53 PHE CA C 56.605 0.2 1 539 53 53 PHE CB C 42.738 0.006 1 540 53 53 PHE N N 118.718 0.2 1 541 54 54 GLY H H 8.632 0.015 1 542 54 54 GLY HA2 H 4.479 0.015 1 543 54 54 GLY HA3 H 3.915 0.015 1 544 54 54 GLY C C 170.476 0.2 1 545 54 54 GLY CA C 44.450 0.2 1 546 54 54 GLY N N 106.982 0.2 1 547 55 55 LEU H H 9.014 0.015 1 548 55 55 LEU HA H 5.417 0.015 1 549 55 55 LEU HB2 H 1.505 0.015 1 550 55 55 LEU HB3 H 1.277 0.015 1 551 55 55 LEU HD1 H 0.735 0.015 1 552 55 55 LEU HD2 H 0.859 0.015 1 553 55 55 LEU HG H 1.767 0.015 1 554 55 55 LEU C C 174.571 0.2 1 555 55 55 LEU CA C 53.121 0.2 1 556 55 55 LEU CB C 44.389 0.005 1 557 55 55 LEU CD1 C 24.782 0.2 1 558 55 55 LEU CD2 C 23.005 0.2 1 559 55 55 LEU CG C 26.573 0.2 1 560 55 55 LEU N N 119.343 0.2 1 561 56 56 PHE H H 9.128 0.015 1 562 56 56 PHE HA H 4.732 0.015 1 563 56 56 PHE HB2 H 1.383 0.015 1 564 56 56 PHE HB3 H 2.209 0.015 1 565 56 56 PHE C C 173.624 0.2 1 566 56 56 PHE CA C 55.329 0.2 1 567 56 56 PHE CB C 42.913 0.2 1 568 56 56 PHE N N 124.967 0.2 1 569 57 57 LEU H H 8.391 0.015 1 570 57 57 LEU HA H 4.409 0.015 1 571 57 57 LEU HB2 H 0.988 0.015 1 572 57 57 LEU HB3 H 1.480 0.015 1 573 57 57 LEU HD1 H 0.770 0.015 1 574 57 57 LEU HD2 H 0.723 0.015 1 575 57 57 LEU HG H 1.296 0.015 1 576 57 57 LEU C C 174.433 0.2 1 577 57 57 LEU CA C 52.955 0.2 1 578 57 57 LEU CB C 43.145 0.009 1 579 57 57 LEU CD1 C 23.998 0.2 1 580 57 57 LEU CD2 C 24.771 0.2 1 581 57 57 LEU CG C 26.551 0.2 1 582 57 57 LEU N N 129.680 0.2 1 583 58 58 SER H H 8.126 0.015 1 584 58 58 SER HA H 4.036 0.015 1 585 58 58 SER HB2 H 3.709 0.015 1 586 58 58 SER HB3 H 3.671 0.015 1 587 58 58 SER C C 172.914 0.2 1 588 58 58 SER CA C 57.707 0.2 1 589 58 58 SER CB C 64.136 0.002 1 590 58 58 SER N N 120.255 0.2 1 591 59 59 ASP H H 8.150 0.015 1 592 59 59 ASP HA H 4.609 0.015 1 593 59 59 ASP HB2 H 2.205 0.015 1 594 59 59 ASP HB3 H 2.610 0.015 1 595 59 59 ASP C C 174.555 0.2 1 596 59 59 ASP CA C 52.787 0.2 1 597 59 59 ASP CB C 44.717 0.003 1 598 59 59 ASP N N 122.740 0.2 1 599 60 60 ASP H H 8.299 0.015 1 600 60 60 ASP HA H 4.202 0.015 1 601 60 60 ASP HB2 H 2.480 0.015 1 602 60 60 ASP HB3 H 2.548 0.015 1 603 60 60 ASP C C 176.478 0.2 1 604 60 60 ASP CA C 56.447 0.2 1 605 60 60 ASP CB C 40.557 0.004 1 606 60 60 ASP N N 122.264 0.2 1 607 61 61 ASP H H 8.863 0.015 1 608 61 61 ASP HA H 4.904 0.015 1 609 61 61 ASP HB2 H 2.456 0.015 1 610 61 61 ASP HB3 H 2.817 0.015 1 611 61 61 ASP CA C 50.186 0.2 1 612 61 61 ASP CB C 41.456 0.001 1 613 61 61 ASP N N 120.189 0.2 1 614 62 62 PRO HA H 4.405 0.015 1 615 62 62 PRO HB2 H 1.950 0.015 1 616 62 62 PRO HB3 H 2.363 0.015 1 617 62 62 PRO HD2 H 3.915 0.015 1 618 62 62 PRO HD3 H 3.972 0.015 1 619 62 62 PRO HG2 H 1.942 0.015 1 620 62 62 PRO HG3 H 2.013 0.015 1 621 62 62 PRO C C 178.430 0.2 1 622 62 62 PRO CA C 64.094 0.2 1 623 62 62 PRO CB C 31.976 0.018 1 624 62 62 PRO CD C 50.902 0.009 1 625 62 62 PRO CG C 26.886 0.003 1 626 63 63 LYS H H 8.350 0.015 1 627 63 63 LYS HA H 4.215 0.015 1 628 63 63 LYS HB2 H 1.782 0.015 1 629 63 63 LYS HB3 H 1.843 0.015 1 630 63 63 LYS HD2 H 1.654 0.015 1 631 63 63 LYS HD3 H 1.654 0.015 1 632 63 63 LYS HE2 H 2.957 0.015 1 633 63 63 LYS HE3 H 2.957 0.015 1 634 63 63 LYS HG2 H 1.395 0.015 1 635 63 63 LYS HG3 H 1.422 0.015 1 636 63 63 LYS C C 177.451 0.2 1 637 63 63 LYS CA C 56.931 0.2 1 638 63 63 LYS CB C 31.712 0.002 1 639 63 63 LYS CD C 28.474 0.2 1 640 63 63 LYS CE C 41.474 0.2 1 641 63 63 LYS CG C 24.940 0.003 1 642 63 63 LYS N N 116.667 0.2 1 643 64 64 LYS H H 8.020 0.015 1 644 64 64 LYS HA H 4.458 0.015 1 645 64 64 LYS HB2 H 1.715 0.015 1 646 64 64 LYS HB3 H 1.911 0.015 1 647 64 64 LYS HD2 H 1.624 0.015 1 648 64 64 LYS HD3 H 1.624 0.015 1 649 64 64 LYS HE2 H 2.916 0.015 1 650 64 64 LYS HE3 H 2.916 0.015 1 651 64 64 LYS HG2 H 1.207 0.015 1 652 64 64 LYS HG3 H 1.282 0.015 1 653 64 64 LYS C C 175.719 0.2 1 654 64 64 LYS CA C 55.236 0.2 1 655 64 64 LYS CB C 33.095 0.016 1 656 64 64 LYS CD C 28.701 0.2 1 657 64 64 LYS CE C 41.721 0.2 1 658 64 64 LYS CG C 25.191 0.003 1 659 64 64 LYS N N 119.231 0.2 1 660 65 65 GLY H H 7.581 0.015 1 661 65 65 GLY HA2 H 3.722 0.015 1 662 65 65 GLY HA3 H 3.696 0.015 1 663 65 65 GLY C C 172.767 0.2 1 664 65 65 GLY CA C 45.618 0.004 1 665 65 65 GLY N N 108.329 0.2 1 666 66 66 ILE H H 7.279 0.015 1 667 66 66 ILE HA H 4.425 0.015 1 668 66 66 ILE HB H 1.566 0.015 1 669 66 66 ILE HD1 H 0.830 0.015 1 670 66 66 ILE HG12 H 0.901 0.015 1 671 66 66 ILE HG13 H 1.317 0.015 1 672 66 66 ILE HG2 H 0.790 0.015 1 673 66 66 ILE C C 173.686 0.2 1 674 66 66 ILE CA C 59.065 0.2 1 675 66 66 ILE CB C 42.433 0.2 1 676 66 66 ILE CD1 C 13.663 0.2 1 677 66 66 ILE CG1 C 25.949 0.019 1 678 66 66 ILE CG2 C 17.501 0.2 1 679 66 66 ILE N N 117.680 0.2 1 680 67 67 TRP H H 8.516 0.015 1 681 67 67 TRP HA H 4.907 0.015 1 682 67 67 TRP HB2 H 3.011 0.015 1 683 67 67 TRP HB3 H 3.135 0.015 1 684 67 67 TRP HE1 H 10.072 0.015 1 685 67 67 TRP C C 176.472 0.2 1 686 67 67 TRP CA C 55.739 0.2 1 687 67 67 TRP CB C 28.892 0.006 1 688 67 67 TRP N N 124.082 0.2 1 689 67 67 TRP NE1 N 129.853 0.2 1 690 68 68 LEU H H 8.701 0.015 1 691 68 68 LEU HA H 3.862 0.015 1 692 68 68 LEU HB2 H 1.416 0.015 1 693 68 68 LEU HB3 H 1.159 0.015 1 694 68 68 LEU HD1 H 0.404 0.015 1 695 68 68 LEU HD2 H -0.150 0.015 1 696 68 68 LEU HG H 0.647 0.015 1 697 68 68 LEU C C 177.150 0.2 1 698 68 68 LEU CA C 55.535 0.2 1 699 68 68 LEU CB C 40.597 0.015 1 700 68 68 LEU CD1 C 24.919 0.2 1 701 68 68 LEU CD2 C 22.061 0.2 1 702 68 68 LEU CG C 27.299 0.2 1 703 68 68 LEU N N 124.757 0.2 1 704 69 69 GLU H H 8.453 0.015 1 705 69 69 GLU HA H 4.210 0.015 1 706 69 69 GLU HB2 H 1.894 0.015 1 707 69 69 GLU HB3 H 2.050 0.015 1 708 69 69 GLU HG2 H 2.260 0.015 1 709 69 69 GLU HG3 H 2.384 0.015 1 710 69 69 GLU C C 176.238 0.2 1 711 69 69 GLU CA C 56.279 0.2 1 712 69 69 GLU CB C 30.619 0.2 1 713 69 69 GLU CG C 36.656 0.001 1 714 69 69 GLU N N 124.034 0.2 1 715 70 70 ALA H H 8.386 0.015 1 716 70 70 ALA HA H 3.916 0.015 1 717 70 70 ALA HB H 1.526 0.015 1 718 70 70 ALA C C 177.783 0.2 1 719 70 70 ALA CA C 54.965 0.2 1 720 70 70 ALA CB C 19.253 0.2 1 721 70 70 ALA N N 123.853 0.2 1 722 71 71 GLY H H 8.165 0.015 1 723 71 71 GLY HA2 H 4.336 0.015 1 724 71 71 GLY HA3 H 3.581 0.015 1 725 71 71 GLY C C 174.303 0.2 1 726 71 71 GLY CA C 44.987 0.014 1 727 71 71 GLY N N 100.002 0.2 1 728 72 72 LYS H H 7.475 0.015 1 729 72 72 LYS HA H 4.393 0.015 1 730 72 72 LYS HB2 H 1.531 0.015 1 731 72 72 LYS HB3 H 2.048 0.015 1 732 72 72 LYS HD2 H 0.490 0.015 1 733 72 72 LYS HD3 H 0.861 0.015 1 734 72 72 LYS HE2 H 2.241 0.015 1 735 72 72 LYS HE3 H 2.241 0.015 1 736 72 72 LYS HG2 H 0.992 0.015 1 737 72 72 LYS HG3 H 0.992 0.015 1 738 72 72 LYS C C 174.284 0.2 1 739 72 72 LYS CA C 53.006 0.2 1 740 72 72 LYS CB C 34.935 0.008 1 741 72 72 LYS CD C 27.637 0.013 1 742 72 72 LYS CE C 41.966 0.2 1 743 72 72 LYS CG C 24.941 0.2 1 744 72 72 LYS N N 119.946 0.2 1 745 73 73 ALA H H 8.132 0.015 1 746 73 73 ALA HA H 4.860 0.015 1 747 73 73 ALA HB H 1.389 0.015 1 748 73 73 ALA C C 179.164 0.2 1 749 73 73 ALA CA C 50.459 0.2 1 750 73 73 ALA CB C 20.377 0.2 1 751 73 73 ALA N N 121.836 0.2 1 752 74 74 LEU H H 8.350 0.015 1 753 74 74 LEU HA H 3.915 0.015 1 754 74 74 LEU HB2 H 1.080 0.015 1 755 74 74 LEU HB3 H 1.947 0.015 1 756 74 74 LEU HD1 H 0.326 0.015 1 757 74 74 LEU HD2 H 0.294 0.015 1 758 74 74 LEU HG H 1.652 0.015 1 759 74 74 LEU C C 179.179 0.2 1 760 74 74 LEU CA C 58.423 0.2 1 761 74 74 LEU CB C 40.710 0.002 1 762 74 74 LEU CD1 C 25.818 0.2 1 763 74 74 LEU CD2 C 21.430 0.2 1 764 74 74 LEU CG C 25.906 0.2 1 765 74 74 LEU N N 118.542 0.2 1 766 75 75 ASP H H 8.079 0.015 1 767 75 75 ASP HA H 4.363 0.015 1 768 75 75 ASP HB2 H 2.427 0.015 1 769 75 75 ASP HB3 H 2.754 0.015 1 770 75 75 ASP C C 178.707 0.2 1 771 75 75 ASP CA C 55.317 0.2 1 772 75 75 ASP CB C 39.451 0.019 1 773 75 75 ASP N N 113.513 0.2 1 774 76 76 TYR H H 7.890 0.015 1 775 76 76 TYR HA H 3.922 0.015 1 776 76 76 TYR HB2 H 3.108 0.015 1 777 76 76 TYR HB3 H 2.817 0.015 1 778 76 76 TYR C C 176.432 0.2 1 779 76 76 TYR CA C 60.378 0.2 1 780 76 76 TYR CB C 38.464 0.008 1 781 76 76 TYR N N 124.001 0.2 1 782 77 77 TYR H H 7.562 0.015 1 783 77 77 TYR HA H 3.986 0.015 1 784 77 77 TYR HB2 H 2.669 0.015 1 785 77 77 TYR HB3 H 3.151 0.015 1 786 77 77 TYR C C 174.179 0.2 1 787 77 77 TYR CA C 58.672 0.2 1 788 77 77 TYR CB C 37.677 0.002 1 789 77 77 TYR N N 113.792 0.2 1 790 78 78 MET H H 7.809 0.015 1 791 78 78 MET HA H 4.071 0.015 1 792 78 78 MET HB2 H 2.067 0.015 1 793 78 78 MET HB3 H 2.012 0.015 1 794 78 78 MET HE H 2.046 0.015 1 795 78 78 MET HG2 H 2.272 0.015 1 796 78 78 MET HG3 H 2.326 0.015 1 797 78 78 MET C C 174.922 0.2 1 798 78 78 MET CA C 55.418 0.2 1 799 78 78 MET CB C 28.372 0.2 1 800 78 78 MET CE C 17.191 0.2 1 801 78 78 MET CG C 31.767 0.005 1 802 78 78 MET N N 114.151 0.2 1 803 79 79 LEU H H 6.791 0.015 1 804 79 79 LEU HA H 4.209 0.015 1 805 79 79 LEU HB2 H 1.466 0.015 1 806 79 79 LEU HB3 H 1.322 0.015 1 807 79 79 LEU HD1 H 0.817 0.015 1 808 79 79 LEU HD2 H 0.815 0.015 1 809 79 79 LEU HG H 1.516 0.015 1 810 79 79 LEU C C 175.832 0.2 1 811 79 79 LEU CA C 54.411 0.2 1 812 79 79 LEU CB C 43.220 0.012 1 813 79 79 LEU CD1 C 27.059 0.2 1 814 79 79 LEU CD2 C 23.448 0.2 1 815 79 79 LEU CG C 27.258 0.2 1 816 79 79 LEU N N 117.865 0.2 1 817 80 80 ARG H H 8.917 0.015 1 818 80 80 ARG HA H 4.448 0.015 1 819 80 80 ARG HB2 H 1.624 0.015 1 820 80 80 ARG HB3 H 1.722 0.015 1 821 80 80 ARG HD2 H 3.112 0.015 1 822 80 80 ARG HD3 H 3.176 0.015 1 823 80 80 ARG HG2 H 1.604 0.015 1 824 80 80 ARG HG3 H 1.559 0.015 1 825 80 80 ARG C C 174.812 0.2 1 826 80 80 ARG CA C 53.225 0.2 1 827 80 80 ARG CB C 32.953 0.014 1 828 80 80 ARG CD C 43.083 0.002 1 829 80 80 ARG CG C 26.189 0.003 1 830 80 80 ARG N N 120.698 0.2 1 831 81 81 ASN H H 8.358 0.015 1 832 81 81 ASN HA H 4.725 0.015 1 833 81 81 ASN HB2 H 2.692 0.015 1 834 81 81 ASN HB3 H 2.620 0.015 1 835 81 81 ASN C C 177.636 0.2 1 836 81 81 ASN CA C 54.198 0.2 1 837 81 81 ASN CB C 37.923 0.002 1 838 81 81 ASN N N 117.339 0.2 1 839 82 82 GLY H H 9.302 0.015 1 840 82 82 GLY HA2 H 3.514 0.015 1 841 82 82 GLY HA3 H 4.260 0.015 1 842 82 82 GLY C C 174.211 0.2 1 843 82 82 GLY CA C 44.544 0.014 1 844 82 82 GLY N N 112.153 0.2 1 845 83 83 ASP H H 8.076 0.015 1 846 83 83 ASP HA H 4.583 0.015 1 847 83 83 ASP HB2 H 2.802 0.015 1 848 83 83 ASP HB3 H 2.469 0.015 1 849 83 83 ASP C C 174.189 0.2 1 850 83 83 ASP CA C 55.469 0.2 1 851 83 83 ASP CB C 41.035 0.006 1 852 83 83 ASP N N 122.008 0.2 1 853 84 84 THR H H 8.147 0.015 1 854 84 84 THR HA H 5.335 0.015 1 855 84 84 THR HB H 3.875 0.015 1 856 84 84 THR HG2 H 1.012 0.015 1 857 84 84 THR C C 174.277 0.2 1 858 84 84 THR CA C 60.946 0.2 1 859 84 84 THR CB C 70.358 0.2 1 860 84 84 THR CG2 C 20.697 0.2 1 861 84 84 THR N N 113.947 0.2 1 862 85 85 MET H H 9.033 0.015 1 863 85 85 MET HA H 4.906 0.015 1 864 85 85 MET HB2 H 1.817 0.015 1 865 85 85 MET HB3 H 1.713 0.015 1 866 85 85 MET HE H 1.468 0.015 1 867 85 85 MET HG2 H 2.146 0.015 1 868 85 85 MET HG3 H 2.146 0.015 1 869 85 85 MET C C 173.721 0.2 1 870 85 85 MET CA C 53.656 0.2 1 871 85 85 MET CB C 36.689 0.003 1 872 85 85 MET CE C 17.505 0.2 1 873 85 85 MET CG C 31.157 0.2 1 874 85 85 MET N N 122.966 0.2 1 875 86 86 GLU H H 9.134 0.015 1 876 86 86 GLU HA H 5.181 0.015 1 877 86 86 GLU HB2 H 1.962 0.015 1 878 86 86 GLU HB3 H 1.962 0.015 1 879 86 86 GLU HG2 H 2.024 0.015 1 880 86 86 GLU HG3 H 2.384 0.015 1 881 86 86 GLU C C 175.235 0.2 1 882 86 86 GLU CA C 54.217 0.2 1 883 86 86 GLU CB C 32.043 0.2 1 884 86 86 GLU CG C 35.772 0.006 1 885 86 86 GLU N N 121.597 0.2 1 886 87 87 TYR H H 8.553 0.015 1 887 87 87 TYR HA H 5.422 0.015 1 888 87 87 TYR HB2 H 2.451 0.015 1 889 87 87 TYR HB3 H 3.100 0.015 1 890 87 87 TYR C C 173.993 0.2 1 891 87 87 TYR CA C 56.801 0.2 1 892 87 87 TYR CB C 38.334 0.005 1 893 87 87 TYR N N 127.314 0.2 1 894 88 88 ARG H H 8.674 0.015 1 895 88 88 ARG HA H 4.674 0.015 1 896 88 88 ARG HB2 H 1.501 0.015 1 897 88 88 ARG HB3 H 1.739 0.015 1 898 88 88 ARG HD2 H 2.458 0.015 1 899 88 88 ARG HD3 H 2.279 0.015 1 900 88 88 ARG HG2 H 1.499 0.015 1 901 88 88 ARG HG3 H 1.439 0.015 1 902 88 88 ARG C C 173.681 0.2 1 903 88 88 ARG CA C 54.497 0.2 1 904 88 88 ARG CB C 34.187 0.006 1 905 88 88 ARG CD C 43.170 0.002 1 906 88 88 ARG CG C 25.904 0.005 1 907 88 88 ARG N N 125.609 0.2 1 908 89 89 LYS H H 8.289 0.015 1 909 89 89 LYS HA H 3.424 0.015 1 910 89 89 LYS HB2 H 1.209 0.015 1 911 89 89 LYS HB3 H 1.398 0.015 1 912 89 89 LYS HD2 H 0.956 0.015 1 913 89 89 LYS HD3 H 0.956 0.015 1 914 89 89 LYS HE2 H 2.780 0.015 1 915 89 89 LYS HE3 H 2.780 0.015 1 916 89 89 LYS HG2 H 0.738 0.015 1 917 89 89 LYS HG3 H 0.738 0.015 1 918 89 89 LYS C C 176.525 0.2 1 919 89 89 LYS CA C 56.329 0.2 1 920 89 89 LYS CB C 32.323 0.013 1 921 89 89 LYS CD C 24.634 0.2 1 922 89 89 LYS CE C 41.843 0.2 1 923 89 89 LYS CG C 24.827 0.2 1 924 89 89 LYS N N 124.096 0.2 1 925 90 90 LYS H H 8.218 0.015 1 926 90 90 LYS HA H 3.597 0.015 1 927 90 90 LYS HB2 H 1.171 0.015 1 928 90 90 LYS HB3 H 0.964 0.015 1 929 90 90 LYS HD2 H 0.956 0.015 1 930 90 90 LYS HD3 H 0.965 0.015 1 931 90 90 LYS HE2 H 2.325 0.015 1 932 90 90 LYS HE3 H 2.308 0.015 1 933 90 90 LYS HG2 H 0.481 0.015 1 934 90 90 LYS HG3 H 0.349 0.015 1 935 90 90 LYS CA C 56.812 0.2 1 936 90 90 LYS CB C 32.191 0.018 1 937 90 90 LYS CD C 28.626 0.004 1 938 90 90 LYS CE C 41.374 0.2 1 939 90 90 LYS CG C 24.453 0.004 1 940 90 90 LYS N N 126.428 0.2 1 941 91 91 GLN H H 7.273 0.015 1 942 91 91 GLN HA H 3.962 0.015 1 943 91 91 GLN HB2 H 1.898 0.015 1 944 91 91 GLN HB3 H 1.719 0.015 1 945 91 91 GLN HG2 H 2.066 0.015 1 946 91 91 GLN HG3 H 2.066 0.015 1 947 91 91 GLN CA C 56.543 0.2 1 948 91 91 GLN CB C 30.161 0.001 1 949 91 91 GLN CG C 33.500 0.2 1 950 91 91 GLN N N 124.808 0.2 1 stop_ save_