data_17637 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N NMR resonance assignments of reduced full length and shortened forms of the Grx domain of Mus musculus TGR ; _BMRB_accession_number 17637 _BMRB_flat_file_name bmr17637.str _Entry_type original _Submission_date 2011-05-12 _Accession_date 2011-05-12 _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 Shumilina Elena . . 2 Solda Alice . . 3 Gerashchenko Maxim . . 4 Gladyshev Vadim N. . 5 Dikiy Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 571 "13C chemical shifts" 312 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2011-09-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17636 'Grx domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N NMR resonance assignments of reduced full length and shortened forms of the Grx domain of Mus musculus TGR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21901408 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shumilina Elena . . 2 Solda Alice . . 3 Gerashchenko Maxim . . 4 Gladyshev Vadim N. . 5 Dikiy Alexander . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 107 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'short Grx domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'short Grx domain' $shortened_Grx_domain_of_Mus_musculus_TGR 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_shortened_Grx_domain_of_Mus_musculus_TGR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common shortened_Grx_domain_of_Mus_musculus_TGR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; AREELRRRLRDLIEGNRVMI FSKSYCPHSTRVKELFSSLG VVYNILELDQVDDGASVQEV LTEISNQKTVPNIFVNKVHV GGCDRTFQAHQNGLLQKLLQ DD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 ALA 2 24 ARG 3 25 GLU 4 26 GLU 5 27 LEU 6 28 ARG 7 29 ARG 8 30 ARG 9 31 LEU 10 32 ARG 11 33 ASP 12 34 LEU 13 35 ILE 14 36 GLU 15 37 GLY 16 38 ASN 17 39 ARG 18 40 VAL 19 41 MET 20 42 ILE 21 43 PHE 22 44 SER 23 45 LYS 24 46 SER 25 47 TYR 26 48 CYS 27 49 PRO 28 50 HIS 29 51 SER 30 52 THR 31 53 ARG 32 54 VAL 33 55 LYS 34 56 GLU 35 57 LEU 36 58 PHE 37 59 SER 38 60 SER 39 61 LEU 40 62 GLY 41 63 VAL 42 64 VAL 43 65 TYR 44 66 ASN 45 67 ILE 46 68 LEU 47 69 GLU 48 70 LEU 49 71 ASP 50 72 GLN 51 73 VAL 52 74 ASP 53 75 ASP 54 76 GLY 55 77 ALA 56 78 SER 57 79 VAL 58 80 GLN 59 81 GLU 60 82 VAL 61 83 LEU 62 84 THR 63 85 GLU 64 86 ILE 65 87 SER 66 88 ASN 67 89 GLN 68 90 LYS 69 91 THR 70 92 VAL 71 93 PRO 72 94 ASN 73 95 ILE 74 96 PHE 75 97 VAL 76 98 ASN 77 99 LYS 78 100 VAL 79 101 HIS 80 102 VAL 81 103 GLY 82 104 GLY 83 105 CYS 84 106 ASP 85 107 ARG 86 108 THR 87 109 PHE 88 110 GLN 89 111 ALA 90 112 HIS 91 113 GLN 92 114 ASN 93 115 GLY 94 116 LEU 95 117 LEU 96 118 GLN 97 119 LYS 98 120 LEU 99 121 LEU 100 122 GLN 101 123 ASP 102 124 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17636 Grx_domain_of_Mus_musculus_TGR 100.00 124 100.00 100.00 1.03e-67 PDB 2LV3 "Structure-functional Characterization Of Grx Domain Of Mus Musculus Tgr" 100.00 102 100.00 100.00 1.77e-67 DBJ BAB28419 "unnamed protein product [Mus musculus]" 100.00 613 100.00 100.00 1.53e-62 DBJ BAC37890 "unnamed protein product [Mus musculus]" 100.00 613 100.00 100.00 1.53e-62 DBJ BAE22370 "unnamed protein product [Mus musculus]" 100.00 581 100.00 100.00 6.18e-63 GB AAH76605 "Thioredoxin reductase 3 [Mus musculus]" 100.00 613 100.00 100.00 1.53e-62 GB AAK31172 "thioredoxin and glutathione reductase [Mus musculus]" 100.00 615 100.00 100.00 1.64e-62 GB EDK99269 "thioredoxin reductase 3 [Mus musculus]" 100.00 613 100.00 100.00 1.53e-62 REF NP_001171529 "thioredoxin reductase 3 isoform 1 [Mus musculus]" 100.00 652 100.00 100.00 2.47e-62 REF NP_001171530 "thioredoxin reductase 3 isoform 3 [Mus musculus]" 100.00 538 100.00 100.00 4.32e-65 REF NP_001171531 "thioredoxin reductase 3 isoform 4 [Mus musculus]" 100.00 501 100.00 100.00 1.97e-63 REF NP_694802 "thioredoxin reductase 3 isoform 2 [Mus musculus]" 100.00 615 100.00 100.00 1.64e-62 SP Q99MD6 "RecName: Full=Thioredoxin reductase 3; AltName: Full=Thioredoxin and glutathione reductase; AltName: Full=Thioredoxin reductase" 100.00 652 100.00 100.00 2.47e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $shortened_Grx_domain_of_Mus_musculus_TGR Mouse 10090 Eukaryota Metazoa Mus musculus 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 $shortened_Grx_domain_of_Mus_musculus_TGR 'recombinant technology' . Escherichia coli . pET24a 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 $shortened_Grx_domain_of_Mus_musculus_TGR 1 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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 pH 7.5 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'short Grx domain' _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 23 1 ALA H H 8.410 0.020 1 2 23 1 ALA HA H 4.176 0.020 1 3 23 1 ALA HB H 1.420 0.020 1 4 23 1 ALA CA C 54.125 0.3 1 5 23 1 ALA CB C 18.445 0.3 1 6 23 1 ALA N N 124.560 0.3 1 7 24 2 ARG H H 8.452 0.020 1 8 24 2 ARG HA H 3.977 0.020 1 9 24 2 ARG HB2 H 1.836 0.020 1 10 24 2 ARG HB3 H 1.836 0.020 1 11 24 2 ARG HG2 H 1.572 0.020 1 12 24 2 ARG HG3 H 1.572 0.020 1 13 24 2 ARG HD2 H 3.146 0.020 1 14 24 2 ARG HD3 H 3.146 0.020 1 15 24 2 ARG CA C 58.969 0.3 1 16 24 2 ARG CB C 29.238 0.3 1 17 24 2 ARG CG C 27.891 0.3 1 18 24 2 ARG CD C 43.241 0.3 1 19 24 2 ARG N N 121.184 0.3 1 20 25 3 GLU H H 8.315 0.020 1 21 25 3 GLU HA H 3.998 0.020 1 22 25 3 GLU HB2 H 2.031 0.020 1 23 25 3 GLU HB3 H 2.031 0.020 1 24 25 3 GLU HG2 H 2.486 0.020 2 25 25 3 GLU HG3 H 2.203 0.020 2 26 25 3 GLU CA C 59.263 0.3 1 27 25 3 GLU CB C 28.650 0.3 1 28 25 3 GLU CG C 36.808 0.3 1 29 25 3 GLU N N 119.562 0.3 1 30 26 4 GLU H H 7.984 0.020 1 31 26 4 GLU HA H 4.040 0.020 1 32 26 4 GLU HB2 H 2.031 0.020 1 33 26 4 GLU HB3 H 2.031 0.020 1 34 26 4 GLU HG2 H 2.235 0.020 1 35 26 4 GLU HG3 H 2.235 0.020 1 36 26 4 GLU CA C 59.191 0.3 1 37 26 4 GLU CB C 28.748 0.3 1 38 26 4 GLU CG C 36.592 0.3 1 39 26 4 GLU N N 120.596 0.3 1 40 27 5 LEU H H 7.808 0.020 1 41 27 5 LEU HA H 4.049 0.020 1 42 27 5 LEU HB2 H 1.827 0.020 2 43 27 5 LEU HB3 H 1.530 0.020 2 44 27 5 LEU HG H 1.747 0.020 1 45 27 5 LEU HD1 H 0.838 0.020 2 46 27 5 LEU HD2 H 0.758 0.020 2 47 27 5 LEU CA C 57.764 0.3 1 48 27 5 LEU CB C 41.798 0.3 1 49 27 5 LEU CG C 27.452 0.3 1 50 27 5 LEU CD1 C 24.546 0.3 1 51 27 5 LEU CD2 C 24.936 0.3 1 52 27 5 LEU N N 122.058 0.3 1 53 28 6 ARG H H 8.270 0.020 1 54 28 6 ARG HA H 3.633 0.020 1 55 28 6 ARG HB2 H 1.819 0.020 1 56 28 6 ARG HB3 H 1.819 0.020 1 57 28 6 ARG HG2 H 1.549 0.020 2 58 28 6 ARG HG3 H 1.449 0.020 2 59 28 6 ARG HD2 H 3.135 0.020 2 60 28 6 ARG HD3 H 3.081 0.020 2 61 28 6 ARG CA C 60.342 0.3 1 62 28 6 ARG CB C 29.827 0.3 1 63 28 6 ARG CG C 28.156 0.3 1 64 28 6 ARG CD C 43.487 0.3 1 65 28 6 ARG N N 119.720 0.3 1 66 29 7 ARG H H 7.652 0.020 1 67 29 7 ARG HA H 3.879 0.020 1 68 29 7 ARG HB2 H 1.886 0.020 1 69 29 7 ARG HB3 H 1.886 0.020 1 70 29 7 ARG HG2 H 1.584 0.020 1 71 29 7 ARG HG3 H 1.584 0.020 1 72 29 7 ARG HD2 H 3.164 0.020 1 73 29 7 ARG HD3 H 3.164 0.020 1 74 29 7 ARG CA C 59.120 0.3 1 75 29 7 ARG CB C 29.988 0.3 1 76 29 7 ARG CG C 27.383 0.3 1 77 29 7 ARG CD C 43.616 0.3 1 78 29 7 ARG N N 119.134 0.3 1 79 30 8 ARG H H 8.086 0.020 1 80 30 8 ARG HA H 4.049 0.020 1 81 30 8 ARG HB2 H 1.937 0.020 1 82 30 8 ARG HB3 H 1.937 0.020 1 83 30 8 ARG HG2 H 1.650 0.020 1 84 30 8 ARG HG3 H 1.650 0.020 1 85 30 8 ARG HD2 H 3.117 0.020 1 86 30 8 ARG HD3 H 3.117 0.020 1 87 30 8 ARG CA C 59.263 0.3 1 88 30 8 ARG CB C 30.604 0.3 1 89 30 8 ARG CG C 28.160 0.3 1 90 30 8 ARG CD C 44.002 0.3 1 91 30 8 ARG N N 120.177 0.3 1 92 31 9 LEU H H 8.343 0.020 1 93 31 9 LEU HA H 4.057 0.020 1 94 31 9 LEU HB2 H 1.725 0.020 2 95 31 9 LEU HB3 H 1.055 0.020 2 96 31 9 LEU HG H 1.841 0.020 1 97 31 9 LEU HD1 H 0.698 0.020 2 98 31 9 LEU HD2 H 0.673 0.020 2 99 31 9 LEU CA C 58.478 0.3 1 100 31 9 LEU CB C 40.816 0.3 1 101 31 9 LEU CG C 27.641 0.3 1 102 31 9 LEU CD1 C 23.818 0.3 1 103 31 9 LEU CD2 C 26.039 0.3 1 104 31 9 LEU N N 118.914 0.3 1 105 32 10 ARG H H 8.099 0.020 1 106 32 10 ARG HA H 3.777 0.020 1 107 32 10 ARG HB2 H 1.853 0.020 1 108 32 10 ARG HB3 H 1.853 0.020 1 109 32 10 ARG HG2 H 1.733 0.020 2 110 32 10 ARG HG3 H 1.478 0.020 2 111 32 10 ARG HD2 H 3.058 0.020 1 112 32 10 ARG HD3 H 3.058 0.020 1 113 32 10 ARG CA C 59.762 0.3 1 114 32 10 ARG CB C 28.516 0.3 1 115 32 10 ARG CG C 27.255 0.3 1 116 32 10 ARG CD C 43.229 0.3 1 117 32 10 ARG N N 119.270 0.3 1 118 33 11 ASP H H 8.437 0.020 1 119 33 11 ASP HA H 4.295 0.020 1 120 33 11 ASP HB2 H 2.819 0.020 2 121 33 11 ASP HB3 H 2.531 0.020 2 122 33 11 ASP CA C 57.550 0.3 1 123 33 11 ASP CB C 39.604 0.3 1 124 33 11 ASP N N 120.210 0.3 1 125 34 12 LEU H H 7.756 0.020 1 126 34 12 LEU HA H 3.854 0.020 1 127 34 12 LEU HB2 H 2.132 0.020 2 128 34 12 LEU HB3 H 1.861 0.020 2 129 34 12 LEU HD1 H 0.892 0.020 2 130 34 12 LEU HD2 H 0.737 0.020 2 131 34 12 LEU CA C 57.835 0.3 1 132 34 12 LEU CB C 40.781 0.3 1 133 34 12 LEU CD1 C 26.726 0.3 1 134 34 12 LEU CD2 C 22.529 0.3 1 135 34 12 LEU N N 122.539 0.3 1 136 35 13 ILE H H 7.744 0.020 1 137 35 13 ILE HA H 3.175 0.020 1 138 35 13 ILE HB H 1.590 0.020 1 139 35 13 ILE HG12 H 1.536 0.020 1 140 35 13 ILE HG13 H 1.536 0.020 1 141 35 13 ILE HG2 H 0.524 0.020 1 142 35 13 ILE HD1 H -0.049 0.020 1 143 35 13 ILE CA C 65.685 0.3 1 144 35 13 ILE CB C 38.756 0.3 1 145 35 13 ILE CG1 C 30.475 0.3 1 146 35 13 ILE CG2 C 17.593 0.3 1 147 35 13 ILE CD1 C 13.599 0.3 1 148 35 13 ILE N N 119.697 0.3 1 149 36 14 GLU H H 8.618 0.020 1 150 36 14 GLU HA H 3.880 0.020 1 151 36 14 GLU HB2 H 1.972 0.020 1 152 36 14 GLU HB3 H 1.972 0.020 1 153 36 14 GLU HG2 H 2.069 0.020 1 154 36 14 GLU HG3 H 2.069 0.020 1 155 36 14 GLU CA C 58.692 0.3 1 156 36 14 GLU CB C 29.042 0.3 1 157 36 14 GLU CG C 37.214 0.3 1 158 36 14 GLU N N 115.890 0.3 1 159 37 15 GLY H H 7.785 0.020 1 160 37 15 GLY HA2 H 4.159 0.020 2 161 37 15 GLY HA3 H 3.599 0.020 2 162 37 15 GLY CA C 44.919 0.3 1 163 37 15 GLY N N 104.803 0.3 1 164 38 16 ASN H H 6.788 0.020 1 165 38 16 ASN HA H 4.914 0.020 1 166 38 16 ASN HB2 H 2.421 0.020 2 167 38 16 ASN HB3 H 2.158 0.020 2 168 38 16 ASN HD21 H 8.834 0.020 1 169 38 16 ASN HD22 H 7.419 0.020 1 170 38 16 ASN CA C 52.341 0.3 1 171 38 16 ASN CB C 42.092 0.3 1 172 38 16 ASN N N 117.300 0.3 1 173 38 16 ASN ND2 N 119.879 0.3 1 174 39 17 ARG H H 8.645 0.020 1 175 39 17 ARG HA H 3.930 0.020 1 176 39 17 ARG HB2 H 1.929 0.020 1 177 39 17 ARG HB3 H 1.929 0.020 1 178 39 17 ARG HD2 H 3.282 0.020 1 179 39 17 ARG HD3 H 3.282 0.020 1 180 39 17 ARG CA C 60.262 0.3 1 181 39 17 ARG CB C 29.399 0.3 1 182 39 17 ARG CG C 27.383 0.3 1 183 39 17 ARG CD C 43.665 0.3 1 184 39 17 ARG N N 126.515 0.3 1 185 40 18 VAL H H 8.467 0.020 1 186 40 18 VAL HA H 4.567 0.020 1 187 40 18 VAL HB H 1.751 0.020 1 188 40 18 VAL HG1 H 0.690 0.020 2 189 40 18 VAL HG2 H -0.129 0.020 2 190 40 18 VAL CA C 62.046 0.3 1 191 40 18 VAL CB C 33.065 0.3 1 192 40 18 VAL CG1 C 22.488 0.3 1 193 40 18 VAL CG2 C 21.017 0.3 1 194 40 18 VAL N N 116.543 0.3 1 195 41 19 MET H H 8.954 0.020 1 196 41 19 MET HA H 5.168 0.020 1 197 41 19 MET HB2 H 2.065 0.020 2 198 41 19 MET HB3 H 1.293 0.020 2 199 41 19 MET HG2 H 2.327 0.020 1 200 41 19 MET HG3 H 2.327 0.020 1 201 41 19 MET CA C 52.341 0.3 1 202 41 19 MET CB C 35.126 0.3 1 203 41 19 MET CG C 34.340 0.3 1 204 41 19 MET N N 128.577 0.3 1 205 42 20 ILE H H 8.485 0.020 1 206 42 20 ILE HA H 4.524 0.020 1 207 42 20 ILE HB H 1.759 0.020 1 208 42 20 ILE HG12 H 1.402 0.020 1 209 42 20 ILE HG13 H 1.402 0.020 1 210 42 20 ILE HG2 H 0.626 0.020 1 211 42 20 ILE HD1 H 0.189 0.020 1 212 42 20 ILE CA C 60.503 0.3 1 213 42 20 ILE CB C 39.933 0.3 1 214 42 20 ILE CG1 C 27.255 0.3 1 215 42 20 ILE CG2 C 16.691 0.3 1 216 42 20 ILE CD1 C 14.243 0.3 1 217 42 20 ILE N N 126.465 0.3 1 218 43 21 PHE H H 8.940 0.020 1 219 43 21 PHE HA H 4.982 0.020 1 220 43 21 PHE HB2 H 3.312 0.020 2 221 43 21 PHE HB3 H 2.845 0.020 2 222 43 21 PHE HD1 H 7.333 0.020 1 223 43 21 PHE HD2 H 7.333 0.020 1 224 43 21 PHE CA C 58.050 0.3 1 225 43 21 PHE CB C 39.496 0.3 1 226 43 21 PHE N N 126.960 0.3 1 227 44 22 SER H H 8.704 0.020 1 228 44 22 SER HA H 4.719 0.020 1 229 44 22 SER HB2 H 3.379 0.020 2 230 44 22 SER HB3 H 3.124 0.020 2 231 44 22 SER CA C 56.480 0.3 1 232 44 22 SER CB C 65.756 0.3 1 233 44 22 SER N N 121.337 0.3 1 234 45 23 LYS H H 7.514 0.020 1 235 45 23 LYS HA H 4.725 0.020 1 236 45 23 LYS HB2 H 1.166 0.020 2 237 45 23 LYS HB3 H 0.945 0.020 2 238 45 23 LYS HD2 H 1.374 0.020 1 239 45 23 LYS HD3 H 1.374 0.020 1 240 45 23 LYS HE2 H 2.809 0.020 1 241 45 23 LYS HE3 H 2.809 0.020 1 242 45 23 LYS CA C 57.336 0.3 1 243 45 23 LYS CB C 37.628 0.3 1 244 45 23 LYS CD C 28.414 0.3 1 245 45 23 LYS CE C 42.759 0.3 1 246 45 23 LYS N N 119.991 0.3 1 247 46 24 SER H H 9.905 0.020 1 248 46 24 SER HA H 4.671 0.020 1 249 46 24 SER HB2 H 4.558 0.020 1 250 46 24 SER HB3 H 4.558 0.020 1 251 46 24 SER CA C 61.903 0.3 1 252 46 24 SER CB C 62.658 0.3 1 253 46 24 SER N N 122.524 0.3 1 254 47 25 TYR H H 6.357 0.020 1 255 47 25 TYR HA H 4.667 0.020 1 256 47 25 TYR HB2 H 3.362 0.020 2 257 47 25 TYR HB3 H 2.751 0.020 2 258 47 25 TYR HD1 H 6.965 0.020 1 259 47 25 TYR HD2 H 6.965 0.020 1 260 47 25 TYR CA C 54.553 0.3 1 261 47 25 TYR CB C 37.355 0.3 1 262 47 25 TYR N N 115.809 0.3 1 263 48 26 CYS H H 6.967 0.020 1 264 48 26 CYS HA H 4.642 0.020 1 265 48 26 CYS HB2 H 2.972 0.020 2 266 48 26 CYS HB3 H 2.573 0.020 2 267 48 26 CYS CA C 56.836 0.3 1 268 48 26 CYS CB C 29.694 0.3 1 269 48 26 CYS N N 129.532 0.3 1 270 49 27 PRO HA H 4.383 0.020 1 271 49 27 PRO HB2 H 2.250 0.020 1 272 49 27 PRO HB3 H 2.250 0.020 1 273 49 27 PRO CA C 64.543 0.3 1 274 49 27 PRO CB C 31.284 0.3 1 275 50 28 HIS H H 8.709 0.020 1 276 50 28 HIS HA H 4.464 0.020 1 277 50 28 HIS HB2 H 3.099 0.020 1 278 50 28 HIS HB3 H 3.099 0.020 1 279 50 28 HIS CA C 59.191 0.3 1 280 50 28 HIS CB C 30.675 0.3 1 281 50 28 HIS N N 126.347 0.3 1 282 51 29 SER H H 10.401 0.020 1 283 51 29 SER HA H 3.917 0.020 1 284 51 29 SER HB2 H 3.785 0.020 1 285 51 29 SER HB3 H 3.785 0.020 1 286 51 29 SER CA C 63.259 0.3 1 287 51 29 SER CB C 63.938 0.3 1 288 51 29 SER N N 127.808 0.3 1 289 52 30 THR H H 8.251 0.020 1 290 52 30 THR HA H 3.750 0.020 1 291 52 30 THR HB H 4.151 0.020 1 292 52 30 THR HG2 H 1.187 0.020 1 293 52 30 THR CA C 67.683 0.3 1 294 52 30 THR CB C 68.683 0.3 1 295 52 30 THR CG2 C 22.046 0.3 1 296 52 30 THR N N 119.976 0.3 1 297 53 31 ARG H H 7.740 0.020 1 298 53 31 ARG HA H 4.134 0.020 1 299 53 31 ARG HB2 H 2.158 0.020 2 300 53 31 ARG HB3 H 2.040 0.020 2 301 53 31 ARG HG2 H 1.915 0.020 1 302 53 31 ARG HG3 H 1.915 0.020 1 303 53 31 ARG HD2 H 3.106 0.020 1 304 53 31 ARG HD3 H 3.106 0.020 1 305 53 31 ARG CA C 59.976 0.3 1 306 53 31 ARG CB C 30.184 0.3 1 307 53 31 ARG CG C 27.904 0.3 1 308 53 31 ARG CD C 43.810 0.3 1 309 53 31 ARG N N 121.104 0.3 1 310 54 32 VAL H H 7.817 0.020 1 311 54 32 VAL HA H 3.724 0.020 1 312 54 32 VAL HB H 2.200 0.020 1 313 54 32 VAL HG1 H 1.162 0.020 2 314 54 32 VAL HG2 H 1.024 0.020 2 315 54 32 VAL CA C 66.399 0.3 1 316 54 32 VAL CB C 30.086 0.3 1 317 54 32 VAL CG1 C 23.805 0.3 1 318 54 32 VAL CG2 C 22.773 0.3 1 319 54 32 VAL N N 118.422 0.3 1 320 55 33 LYS H H 8.048 0.020 1 321 55 33 LYS HA H 3.370 0.020 1 322 55 33 LYS HB2 H 1.997 0.020 1 323 55 33 LYS HB3 H 1.997 0.020 1 324 55 33 LYS HG2 H 1.072 0.020 1 325 55 33 LYS HG3 H 1.072 0.020 1 326 55 33 LYS HE2 H 2.718 0.020 1 327 55 33 LYS HE3 H 2.718 0.020 1 328 55 33 LYS CA C 60.904 0.3 1 329 55 33 LYS CB C 32.084 0.3 1 330 55 33 LYS CG C 25.884 0.3 1 331 55 33 LYS CE C 41.683 0.3 1 332 55 33 LYS N N 122.671 0.3 1 333 56 34 GLU H H 8.133 0.020 1 334 56 34 GLU HA H 3.972 0.020 1 335 56 34 GLU HB2 H 2.158 0.020 2 336 56 34 GLU HB3 H 1.997 0.020 2 337 56 34 GLU HG2 H 2.306 0.020 1 338 56 34 GLU HG3 H 2.306 0.020 1 339 56 34 GLU CA C 59.120 0.3 1 340 56 34 GLU CB C 28.944 0.3 1 341 56 34 GLU CG C 36.337 0.3 1 342 56 34 GLU N N 117.966 0.3 1 343 57 35 LEU H H 7.697 0.020 1 344 57 35 LEU HA H 3.947 0.020 1 345 57 35 LEU HB2 H 1.556 0.020 1 346 57 35 LEU HB3 H 1.556 0.020 1 347 57 35 LEU HG H 0.253 0.020 1 348 57 35 LEU HD1 H -0.167 0.020 2 349 57 35 LEU HD2 H -0.590 0.020 2 350 57 35 LEU CA C 57.978 0.3 1 351 57 35 LEU CB C 39.835 0.3 1 352 57 35 LEU CG C 26.997 0.3 1 353 57 35 LEU CD1 C 20.684 0.3 1 354 57 35 LEU CD2 C 24.034 0.3 1 355 57 35 LEU N N 123.044 0.3 1 356 58 36 PHE H H 7.687 0.020 1 357 58 36 PHE HA H 3.905 0.020 1 358 58 36 PHE HB2 H 3.006 0.020 2 359 58 36 PHE HB3 H 2.395 0.020 2 360 58 36 PHE HD1 H 6.830 0.020 1 361 58 36 PHE HD2 H 6.830 0.020 1 362 58 36 PHE CA C 64.187 0.3 1 363 58 36 PHE CB C 38.069 0.3 1 364 58 36 PHE N N 117.339 0.3 1 365 59 37 SER H H 8.726 0.020 1 366 59 37 SER HA H 4.117 0.020 1 367 59 37 SER HB2 H 4.074 0.020 1 368 59 37 SER HB3 H 4.074 0.020 1 369 59 37 SER CA C 63.032 0.3 1 370 59 37 SER CB C 61.809 0.3 1 371 59 37 SER N N 116.071 0.3 1 372 60 38 SER H H 8.438 0.020 1 373 60 38 SER HA H 4.303 0.020 1 374 60 38 SER HB2 H 4.074 0.020 1 375 60 38 SER HB3 H 4.074 0.020 1 376 60 38 SER CA C 61.689 0.3 1 377 60 38 SER CB C 62.564 0.3 1 378 60 38 SER N N 120.773 0.3 1 379 61 39 LEU H H 7.442 0.020 1 380 61 39 LEU HA H 4.319 0.020 1 381 61 39 LEU HB2 H 1.850 0.020 2 382 61 39 LEU HB3 H 1.582 0.020 2 383 61 39 LEU HG H 1.621 0.020 1 384 61 39 LEU HD1 H 0.739 0.020 2 385 61 39 LEU HD2 H 0.365 0.020 2 386 61 39 LEU CA C 54.981 0.3 1 387 61 39 LEU CB C 42.707 0.3 1 388 61 39 LEU CG C 26.353 0.3 1 389 61 39 LEU CD1 C 22.236 0.3 1 390 61 39 LEU CD2 C 25.193 0.3 1 391 61 39 LEU N N 121.630 0.3 1 392 62 40 GLY H H 7.964 0.020 1 393 62 40 GLY HA2 H 4.015 0.020 2 394 62 40 GLY HA3 H 3.862 0.020 2 395 62 40 GLY CA C 46.061 0.3 1 396 62 40 GLY N N 109.017 0.3 1 397 63 41 VAL H H 7.515 0.020 1 398 63 41 VAL HA H 4.210 0.020 1 399 63 41 VAL HB H 2.158 0.020 1 400 63 41 VAL HG1 H 0.992 0.020 2 401 63 41 VAL HG2 H 0.924 0.020 2 402 63 41 VAL CA C 60.833 0.3 1 403 63 41 VAL CB C 33.752 0.3 1 404 63 41 VAL CG1 C 22.026 0.3 1 405 63 41 VAL CG2 C 22.345 0.3 1 406 63 41 VAL N N 118.913 0.3 1 407 64 42 VAL H H 8.313 0.020 1 408 64 42 VAL HA H 3.816 0.020 1 409 64 42 VAL HB H 1.878 0.020 1 410 64 42 VAL HG1 H 0.930 0.020 2 411 64 42 VAL HG2 H 0.773 0.020 2 412 64 42 VAL CA C 63.188 0.3 1 413 64 42 VAL CB C 31.397 0.3 1 414 64 42 VAL CG1 C 21.599 0.3 1 415 64 42 VAL CG2 C 21.214 0.3 1 416 64 42 VAL N N 127.570 0.3 1 417 65 43 TYR H H 7.490 0.020 1 418 65 43 TYR HA H 5.084 0.020 1 419 65 43 TYR HB2 H 2.470 0.020 2 420 65 43 TYR HB3 H 2.180 0.020 2 421 65 43 TYR HD1 H 6.695 0.020 1 422 65 43 TYR HD2 H 6.695 0.020 1 423 65 43 TYR CA C 54.410 0.3 1 424 65 43 TYR CB C 41.405 0.3 1 425 65 43 TYR N N 123.179 0.3 1 426 66 44 ASN H H 8.590 0.020 1 427 66 44 ASN HA H 4.973 0.020 1 428 66 44 ASN HB2 H 2.862 0.020 2 429 66 44 ASN HB3 H 2.455 0.020 2 430 66 44 ASN HD21 H 6.879 0.020 1 431 66 44 ASN HD22 H 6.551 0.020 1 432 66 44 ASN CA C 50.771 0.3 1 433 66 44 ASN CB C 41.111 0.3 1 434 66 44 ASN N N 121.440 0.3 1 435 66 44 ASN ND2 N 110.208 0.3 1 436 67 45 ILE H H 8.025 0.020 1 437 67 45 ILE HA H 5.295 0.020 1 438 67 45 ILE HB H 1.564 0.020 1 439 67 45 ILE HG12 H 1.412 0.020 2 440 67 45 ILE HG13 H 0.907 0.020 2 441 67 45 ILE HG2 H 0.878 0.020 1 442 67 45 ILE HD1 H 0.845 0.020 1 443 67 45 ILE CA C 58.264 0.3 1 444 67 45 ILE CB C 42.778 0.3 1 445 67 45 ILE CG1 C 28.386 0.3 1 446 67 45 ILE CG2 C 18.108 0.3 1 447 67 45 ILE CD1 C 15.412 0.3 1 448 67 45 ILE N N 120.972 0.3 1 449 68 46 LEU H H 7.885 0.020 1 450 68 46 LEU HA H 4.447 0.020 1 451 68 46 LEU HB2 H 1.674 0.020 2 452 68 46 LEU HB3 H 1.019 0.020 2 453 68 46 LEU HG H 1.375 0.020 1 454 68 46 LEU HD1 H 0.931 0.020 2 455 68 46 LEU HD2 H 0.911 0.020 2 456 68 46 LEU CA C 54.696 0.3 1 457 68 46 LEU CB C 44.839 0.3 1 458 68 46 LEU CG C 28.216 0.3 1 459 68 46 LEU CD1 C 25.232 0.3 1 460 68 46 LEU CD2 C 25.665 0.3 1 461 68 46 LEU N N 127.839 0.3 1 462 69 47 GLU H H 8.685 0.020 1 463 69 47 GLU HA H 4.998 0.020 1 464 69 47 GLU HB2 H 2.014 0.020 2 465 69 47 GLU HB3 H 1.736 0.020 2 466 69 47 GLU CA C 53.268 0.3 1 467 69 47 GLU CB C 27.178 0.3 1 468 69 47 GLU N N 126.808 0.3 1 469 70 48 LEU H H 9.747 0.020 1 470 70 48 LEU HA H 3.905 0.020 1 471 70 48 LEU HB2 H 1.674 0.020 1 472 70 48 LEU HB3 H 1.674 0.020 1 473 70 48 LEU HD1 H 1.001 0.020 2 474 70 48 LEU HD2 H 0.892 0.020 2 475 70 48 LEU CA C 58.692 0.3 1 476 70 48 LEU CB C 42.219 0.3 1 477 70 48 LEU CD1 C 26.150 0.3 1 478 70 48 LEU CD2 C 25.064 0.3 1 479 70 48 LEU N N 127.487 0.3 1 480 71 49 ASP H H 9.661 0.020 1 481 71 49 ASP HA H 4.693 0.020 1 482 71 49 ASP HB2 H 3.057 0.020 2 483 71 49 ASP HB3 H 2.627 0.020 2 484 71 49 ASP CA C 54.125 0.3 1 485 71 49 ASP CB C 39.506 0.3 1 486 71 49 ASP N N 112.278 0.3 1 487 72 50 GLN H H 7.708 0.020 1 488 72 50 GLN HA H 4.507 0.020 1 489 72 50 GLN HB2 H 2.361 0.020 2 490 72 50 GLN HB3 H 1.920 0.020 2 491 72 50 GLN HG2 H 2.205 0.020 1 492 72 50 GLN HG3 H 2.205 0.020 1 493 72 50 GLN HE21 H 7.102 0.020 1 494 72 50 GLN HE22 H 6.850 0.020 1 495 72 50 GLN CA C 55.195 0.3 1 496 72 50 GLN CB C 29.140 0.3 1 497 72 50 GLN CG C 36.820 0.3 1 498 72 50 GLN N N 117.725 0.3 1 499 72 50 GLN NE2 N 112.035 0.3 1 500 73 51 VAL H H 7.030 0.020 1 501 73 51 VAL HA H 4.505 0.020 1 502 73 51 VAL HB H 2.268 0.020 1 503 73 51 VAL HG1 H 0.975 0.020 1 504 73 51 VAL HG2 H 0.975 0.020 1 505 73 51 VAL CA C 60.048 0.3 1 506 73 51 VAL CB C 33.359 0.3 1 507 73 51 VAL CG1 C 21.768 0.3 1 508 73 51 VAL CG2 C 19.337 0.3 1 509 73 51 VAL N N 114.605 0.3 1 510 74 52 ASP H H 8.587 0.020 1 511 74 52 ASP HA H 4.388 0.020 1 512 74 52 ASP HB2 H 2.607 0.020 1 513 74 52 ASP HB3 H 2.607 0.020 1 514 74 52 ASP CA C 55.980 0.3 1 515 74 52 ASP CB C 40.522 0.3 1 516 74 52 ASP N N 124.290 0.3 1 517 75 53 ASP H H 8.620 0.020 1 518 75 53 ASP HA H 4.676 0.020 1 519 75 53 ASP HB2 H 2.853 0.020 2 520 75 53 ASP HB3 H 2.607 0.020 2 521 75 53 ASP CA C 53.197 0.3 1 522 75 53 ASP CB C 39.139 0.3 1 523 75 53 ASP N N 119.450 0.3 1 524 76 54 GLY H H 8.080 0.020 1 525 76 54 GLY HA2 H 4.286 0.020 2 526 76 54 GLY HA3 H 3.472 0.020 2 527 76 54 GLY CA C 47.979 0.3 1 528 76 54 GLY N N 108.190 0.3 1 529 77 55 ALA H H 8.700 0.020 1 530 77 55 ALA HA H 4.201 0.020 1 531 77 55 ALA HB H 1.446 0.020 1 532 77 55 ALA CA C 55.338 0.3 1 533 77 55 ALA CB C 17.660 0.3 1 534 77 55 ALA N N 124.360 0.3 1 535 78 56 SER H H 7.662 0.020 1 536 78 56 SER HA H 4.201 0.020 1 537 78 56 SER HB2 H 3.867 0.020 2 538 78 56 SER HB3 H 3.695 0.020 2 539 78 56 SER CA C 61.877 0.3 1 540 78 56 SER CB C 62.599 0.3 1 541 78 56 SER N N 116.814 0.3 1 542 79 57 VAL H H 7.974 0.020 1 543 79 57 VAL HA H 3.364 0.020 1 544 79 57 VAL HB H 2.209 0.020 1 545 79 57 VAL HG1 H 1.006 0.020 2 546 79 57 VAL HG2 H 0.819 0.020 2 547 79 57 VAL CA C 67.255 0.3 1 548 79 57 VAL CB C 30.808 0.3 1 549 79 57 VAL CG1 C 23.261 0.3 1 550 79 57 VAL CG2 C 22.488 0.3 1 551 79 57 VAL N N 122.130 0.3 1 552 80 58 GLN H H 8.274 0.020 1 553 80 58 GLN HA H 3.769 0.020 1 554 80 58 GLN HB2 H 2.115 0.020 1 555 80 58 GLN HB3 H 2.115 0.020 1 556 80 58 GLN HG2 H 2.520 0.020 2 557 80 58 GLN HG3 H 2.416 0.020 2 558 80 58 GLN HE21 H 6.879 0.020 1 559 80 58 GLN HE22 H 5.634 0.020 1 560 80 58 GLN CA C 58.977 0.3 1 561 80 58 GLN CB C 28.355 0.3 1 562 80 58 GLN CG C 34.222 0.3 1 563 80 58 GLN N N 118.474 0.3 1 564 80 58 GLN NE2 N 111.372 0.3 1 565 81 59 GLU H H 7.750 0.020 1 566 81 59 GLU HA H 4.006 0.020 1 567 81 59 GLU HB2 H 2.209 0.020 2 568 81 59 GLU HB3 H 2.098 0.020 2 569 81 59 GLU HG2 H 2.480 0.020 1 570 81 59 GLU HG3 H 2.480 0.020 1 571 81 59 GLU CA C 60.262 0.3 1 572 81 59 GLU CB C 29.238 0.3 1 573 81 59 GLU CG C 36.904 0.3 1 574 81 59 GLU N N 120.400 0.3 1 575 82 60 VAL H H 7.842 0.020 1 576 82 60 VAL HA H 3.649 0.020 1 577 82 60 VAL HB H 1.853 0.020 1 578 82 60 VAL HG1 H 0.980 0.020 2 579 82 60 VAL HG2 H 0.813 0.020 2 580 82 60 VAL CA C 66.256 0.3 1 581 82 60 VAL CB C 30.514 0.3 1 582 82 60 VAL CG1 C 23.642 0.3 1 583 82 60 VAL CG2 C 23.003 0.3 1 584 82 60 VAL N N 120.803 0.3 1 585 83 61 LEU H H 8.647 0.020 1 586 83 61 LEU HA H 3.769 0.020 1 587 83 61 LEU HB2 H 1.530 0.020 2 588 83 61 LEU HB3 H 1.335 0.020 2 589 83 61 LEU HG H 1.184 0.020 1 590 83 61 LEU HD1 H 0.176 0.020 1 591 83 61 LEU HD2 H 0.176 0.020 1 592 83 61 LEU CA C 57.978 0.3 1 593 83 61 LEU CB C 41.111 0.3 1 594 83 61 LEU CG C 26.739 0.3 1 595 83 61 LEU CD1 C 24.990 0.3 1 596 83 61 LEU CD2 C 23.081 0.3 1 597 83 61 LEU N N 122.686 0.3 1 598 84 62 THR H H 8.751 0.020 1 599 84 62 THR HA H 3.820 0.020 1 600 84 62 THR HB H 4.210 0.020 1 601 84 62 THR HG2 H 1.011 0.020 1 602 84 62 THR CA C 67.041 0.3 1 603 84 62 THR CB C 68.290 0.3 1 604 84 62 THR CG2 C 23.003 0.3 1 605 84 62 THR N N 122.655 0.3 1 606 85 63 GLU H H 7.573 0.020 1 607 85 63 GLU HA H 3.964 0.020 1 608 85 63 GLU HB2 H 2.209 0.020 1 609 85 63 GLU HB3 H 2.209 0.020 1 610 85 63 GLU HG2 H 2.412 0.020 1 611 85 63 GLU HG3 H 2.412 0.020 1 612 85 63 GLU CA C 59.834 0.3 1 613 85 63 GLU CB C 29.336 0.3 1 614 85 63 GLU CG C 36.530 0.3 1 615 85 63 GLU N N 124.100 0.3 1 616 86 64 ILE H H 8.084 0.020 1 617 86 64 ILE HA H 3.955 0.020 1 618 86 64 ILE HB H 1.785 0.020 1 619 86 64 ILE HG12 H 1.532 0.020 2 620 86 64 ILE HG13 H 1.155 0.020 2 621 86 64 ILE HG2 H 0.775 0.020 1 622 86 64 ILE HD1 H 0.577 0.020 1 623 86 64 ILE CA C 64.044 0.3 1 624 86 64 ILE CB C 39.050 0.3 1 625 86 64 ILE CG1 C 27.770 0.3 1 626 86 64 ILE CG2 C 16.820 0.3 1 627 86 64 ILE CD1 C 14.758 0.3 1 628 86 64 ILE N N 113.756 0.3 1 629 87 65 SER H H 8.010 0.020 1 630 87 65 SER HA H 4.388 0.020 1 631 87 65 SER HB2 H 3.404 0.020 2 632 87 65 SER HB3 H 2.946 0.020 2 633 87 65 SER CA C 58.835 0.3 1 634 87 65 SER CB C 67.309 0.3 1 635 87 65 SER N N 113.020 0.3 1 636 88 66 ASN H H 8.436 0.020 1 637 88 66 ASN HA H 4.464 0.020 1 638 88 66 ASN HB2 H 3.133 0.020 2 639 88 66 ASN HB3 H 2.802 0.020 2 640 88 66 ASN HD21 H 7.569 0.020 1 641 88 66 ASN HD22 H 6.805 0.020 1 642 88 66 ASN CA C 54.651 0.3 1 643 88 66 ASN CB C 37.480 0.3 1 644 88 66 ASN N N 120.152 0.3 1 645 88 66 ASN ND2 N 113.053 0.3 1 646 89 67 GLN H H 7.286 0.020 1 647 89 67 GLN HA H 4.642 0.020 1 648 89 67 GLN HB2 H 1.785 0.020 1 649 89 67 GLN HB3 H 1.785 0.020 1 650 89 67 GLN HG2 H 2.232 0.020 1 651 89 67 GLN HG3 H 2.232 0.020 1 652 89 67 GLN HE21 H 7.081 0.020 1 653 89 67 GLN HE22 H 6.667 0.020 1 654 89 67 GLN CA C 55.052 0.3 1 655 89 67 GLN CB C 30.416 0.3 1 656 89 67 GLN CG C 33.696 0.3 1 657 89 67 GLN N N 118.690 0.3 1 658 89 67 GLN NE2 N 113.437 0.3 1 659 91 69 THR H H 7.005 0.020 1 660 91 69 THR HA H 4.571 0.020 1 661 91 69 THR HB H 4.376 0.020 1 662 91 69 THR HG2 H 1.169 0.020 1 663 91 69 THR CA C 60.209 0.3 1 664 91 69 THR CB C 71.430 0.3 1 665 91 69 THR CG2 C 21.961 0.3 1 666 91 69 THR N N 107.713 0.3 1 667 92 70 VAL H H 8.549 0.020 1 668 92 70 VAL HA H 4.210 0.020 1 669 92 70 VAL HB H 2.124 0.020 1 670 92 70 VAL HG1 H 0.902 0.020 1 671 92 70 VAL HG2 H 0.902 0.020 1 672 92 70 VAL CA C 59.120 0.3 1 673 92 70 VAL CB C 32.735 0.3 1 674 92 70 VAL CG1 C 19.525 0.3 1 675 92 70 VAL CG2 C 22.581 0.3 1 676 92 70 VAL N N 118.391 0.3 1 677 93 71 PRO HA H 5.338 0.020 1 678 93 71 PRO HB2 H 1.928 0.020 1 679 93 71 PRO HB3 H 1.928 0.020 1 680 93 71 PRO HG2 H 1.638 0.020 1 681 93 71 PRO HG3 H 1.638 0.020 1 682 93 71 PRO HD2 H 4.151 0.020 1 683 93 71 PRO HD3 H 4.151 0.020 1 684 93 71 PRO CA C 61.475 0.3 1 685 93 71 PRO CB C 34.144 0.3 1 686 93 71 PRO CG C 27.384 0.3 1 687 93 71 PRO CD C 51.474 0.3 1 688 94 72 ASN H H 8.976 0.020 1 689 94 72 ASN HA H 4.888 0.020 1 690 94 72 ASN HB2 H 3.218 0.020 2 691 94 72 ASN HB3 H 2.726 0.020 2 692 94 72 ASN HD21 H 7.381 0.020 1 693 94 72 ASN HD22 H 6.004 0.020 1 694 94 72 ASN CA C 52.912 0.3 1 695 94 72 ASN CB C 41.503 0.3 1 696 94 72 ASN N N 122.768 0.3 1 697 94 72 ASN ND2 N 104.953 0.3 1 698 95 73 ILE H H 8.778 0.020 1 699 95 73 ILE HA H 4.922 0.020 1 700 95 73 ILE HB H 1.870 0.020 1 701 95 73 ILE HG12 H 1.417 0.020 1 702 95 73 ILE HG13 H 1.417 0.020 1 703 95 73 ILE HG2 H 0.742 0.020 1 704 95 73 ILE HD1 H 0.960 0.020 1 705 95 73 ILE CA C 62.759 0.3 1 706 95 73 ILE CB C 39.496 0.3 1 707 95 73 ILE CG2 C 21.200 0.3 1 708 95 73 ILE CD1 C 16.562 0.3 1 709 95 73 ILE N N 128.309 0.3 1 710 96 74 PHE H H 8.989 0.020 1 711 96 74 PHE HA H 5.346 0.020 1 712 96 74 PHE HB2 H 2.989 0.020 2 713 96 74 PHE HB3 H 2.726 0.020 2 714 96 74 PHE HD1 H 7.217 0.020 1 715 96 74 PHE HD2 H 7.217 0.020 1 716 96 74 PHE CA C 56.266 0.3 1 717 96 74 PHE CB C 42.877 0.3 1 718 96 74 PHE N N 127.600 0.3 1 719 97 75 VAL H H 8.965 0.020 1 720 97 75 VAL HA H 5.046 0.020 1 721 97 75 VAL HB H 1.800 0.020 1 722 97 75 VAL HG1 H 0.864 0.020 2 723 97 75 VAL HG2 H 0.817 0.020 2 724 97 75 VAL CA C 60.190 0.3 1 725 97 75 VAL CB C 34.144 0.3 1 726 97 75 VAL CG1 C 22.220 0.3 1 727 97 75 VAL CG2 C 22.005 0.3 1 728 97 75 VAL N N 120.992 0.3 1 729 98 76 ASN H H 10.640 0.020 1 730 98 76 ASN HA H 4.481 0.020 1 731 98 76 ASN HB2 H 2.455 0.020 1 732 98 76 ASN HB3 H 2.455 0.020 1 733 98 76 ASN HD21 H 7.671 0.020 1 734 98 76 ASN HD22 H 6.877 0.020 1 735 98 76 ASN CA C 53.911 0.3 1 736 98 76 ASN CB C 37.579 0.3 1 737 98 76 ASN N N 128.230 0.3 1 738 98 76 ASN ND2 N 112.611 0.3 1 739 99 77 LYS H H 9.145 0.020 1 740 99 77 LYS HA H 3.430 0.020 1 741 99 77 LYS HB2 H 2.370 0.020 2 742 99 77 LYS HB3 H 1.972 0.020 2 743 99 77 LYS HG2 H 1.377 0.020 1 744 99 77 LYS HG3 H 1.377 0.020 1 745 99 77 LYS HD2 H 1.763 0.020 1 746 99 77 LYS HD3 H 1.763 0.020 1 747 99 77 LYS HE2 H 2.956 0.020 1 748 99 77 LYS HE3 H 2.956 0.020 1 749 99 77 LYS CA C 59.069 0.3 1 750 99 77 LYS CB C 30.086 0.3 1 751 99 77 LYS CG C 25.610 0.3 1 752 99 77 LYS CD C 29.459 0.3 1 753 99 77 LYS CE C 41.941 0.3 1 754 99 77 LYS N N 106.770 0.3 1 755 100 78 VAL H H 8.430 0.020 1 756 100 78 VAL HA H 4.059 0.020 1 757 100 78 VAL HB H 2.453 0.020 1 758 100 78 VAL HG1 H 0.998 0.020 2 759 100 78 VAL HG2 H 0.838 0.020 2 760 100 78 VAL CA C 62.474 0.3 1 761 100 78 VAL CB C 32.147 0.3 1 762 100 78 VAL CG1 C 22.007 0.3 1 763 100 78 VAL CG2 C 21.200 0.3 1 764 100 78 VAL N N 124.990 0.3 1 765 101 79 HIS H H 8.945 0.020 1 766 101 79 HIS HA H 3.752 0.020 1 767 101 79 HIS HB2 H 3.023 0.020 2 768 101 79 HIS HB3 H 2.845 0.020 2 769 101 79 HIS HD2 H 7.217 0.020 1 770 101 79 HIS CA C 56.694 0.3 1 771 101 79 HIS CB C 30.121 0.3 1 772 101 79 HIS N N 127.189 0.3 1 773 102 80 VAL H H 8.424 0.020 1 774 102 80 VAL HA H 3.636 0.020 1 775 102 80 VAL HB H 1.573 0.020 1 776 102 80 VAL HG1 H 0.760 0.020 2 777 102 80 VAL HG2 H 0.622 0.020 2 778 102 80 VAL CA C 64.071 0.3 1 779 102 80 VAL CB C 31.888 0.3 1 780 102 80 VAL CG1 C 23.170 0.3 1 781 102 80 VAL CG2 C 22.137 0.3 1 782 102 80 VAL N N 132.530 0.3 1 783 103 81 GLY H H 6.609 0.020 1 784 103 81 GLY HA2 H 4.159 0.020 2 785 103 81 GLY HA3 H 3.489 0.020 2 786 103 81 GLY CA C 44.348 0.3 1 787 103 81 GLY N N 103.045 0.3 1 788 104 82 GLY H H 7.703 0.020 1 789 104 82 GLY HA2 H 4.753 0.020 2 790 104 82 GLY HA3 H 3.744 0.020 2 791 104 82 GLY CA C 43.635 0.3 1 792 104 82 GLY N N 108.047 0.3 1 793 105 83 CYS H H 9.020 0.020 1 794 105 83 CYS HA H 4.558 0.020 1 795 105 83 CYS CA C 62.811 0.3 1 796 105 83 CYS CB C 26.491 0.3 1 797 105 83 CYS N N 122.177 0.3 1 798 106 84 ASP H H 8.681 0.020 1 799 106 84 ASP HA H 4.381 0.020 1 800 106 84 ASP HB2 H 2.633 0.020 1 801 106 84 ASP HB3 H 2.633 0.020 1 802 106 84 ASP CA C 57.835 0.3 1 803 106 84 ASP CB C 38.854 0.3 1 804 106 84 ASP N N 119.489 0.3 1 805 107 85 ARG H H 8.533 0.020 1 806 107 85 ARG HA H 3.955 0.020 1 807 107 85 ARG HB2 H 1.787 0.020 1 808 107 85 ARG HB3 H 1.787 0.020 1 809 107 85 ARG HG2 H 1.702 0.020 1 810 107 85 ARG HG3 H 1.702 0.020 1 811 107 85 ARG HD2 H 3.242 0.020 1 812 107 85 ARG HD3 H 3.242 0.020 1 813 107 85 ARG CA C 58.906 0.3 1 814 107 85 ARG CB C 30.086 0.3 1 815 107 85 ARG CG C 28.285 0.3 1 816 107 85 ARG CD C 43.183 0.3 1 817 107 85 ARG N N 120.729 0.3 1 818 108 86 THR H H 8.107 0.020 1 819 108 86 THR HA H 3.603 0.020 1 820 108 86 THR HB H 4.079 0.020 1 821 108 86 THR HG2 H 0.747 0.020 1 822 108 86 THR CA C 68.486 0.3 1 823 108 86 THR CB C 67.113 0.3 1 824 108 86 THR CG2 C 21.776 0.3 1 825 108 86 THR N N 119.857 0.3 1 826 109 87 PHE H H 8.315 0.020 1 827 109 87 PHE HA H 3.894 0.020 1 828 109 87 PHE HB2 H 3.045 0.020 1 829 109 87 PHE HB3 H 3.045 0.020 1 830 109 87 PHE CA C 64.091 0.3 1 831 109 87 PHE CB C 38.331 0.3 1 832 109 87 PHE N N 121.141 0.3 1 833 110 88 GLN H H 8.372 0.020 1 834 110 88 GLN HA H 4.059 0.020 1 835 110 88 GLN HB2 H 2.098 0.020 1 836 110 88 GLN HB3 H 2.098 0.020 1 837 110 88 GLN HG2 H 2.484 0.020 2 838 110 88 GLN HG3 H 2.330 0.020 2 839 110 88 GLN HE21 H 7.485 0.020 1 840 110 88 GLN HE22 H 6.826 0.020 1 841 110 88 GLN CA C 59.405 0.3 1 842 110 88 GLN CB C 27.546 0.3 1 843 110 88 GLN CG C 34.211 0.3 1 844 110 88 GLN N N 121.419 0.3 1 845 110 88 GLN NE2 N 111.709 0.3 1 846 111 89 ALA H H 8.051 0.020 1 847 111 89 ALA HA H 4.490 0.020 1 848 111 89 ALA HB H 1.448 0.020 1 849 111 89 ALA CA C 53.752 0.3 1 850 111 89 ALA CB C 16.777 0.3 1 851 111 89 ALA N N 121.892 0.3 1 852 112 90 HIS H H 8.270 0.020 1 853 112 90 HIS HA H 4.400 0.020 1 854 112 90 HIS HB2 H 3.311 0.020 2 855 112 90 HIS HB3 H 2.748 0.020 2 856 112 90 HIS HD2 H 7.294 0.020 1 857 112 90 HIS CA C 59.049 0.3 1 858 112 90 HIS CB C 31.104 0.3 1 859 112 90 HIS N N 121.570 0.3 1 860 113 91 GLN H H 8.023 0.020 1 861 113 91 GLN HA H 3.771 0.020 1 862 113 91 GLN HB2 H 2.150 0.020 1 863 113 91 GLN HB3 H 2.150 0.020 1 864 113 91 GLN HG2 H 2.262 0.020 1 865 113 91 GLN HG3 H 2.262 0.020 1 866 113 91 GLN HE21 H 7.509 0.020 1 867 113 91 GLN HE22 H 6.841 0.020 1 868 113 91 GLN CA C 58.763 0.3 1 869 113 91 GLN CB C 28.355 0.3 1 870 113 91 GLN CG C 34.124 0.3 1 871 113 91 GLN N N 119.399 0.3 1 872 113 91 GLN NE2 N 112.310 0.3 1 873 114 92 ASN H H 8.242 0.020 1 874 114 92 ASN HA H 4.682 0.020 1 875 114 92 ASN HB2 H 3.126 0.020 2 876 114 92 ASN HB3 H 2.741 0.020 2 877 114 92 ASN HD21 H 7.225 0.020 1 878 114 92 ASN HD22 H 6.709 0.020 1 879 114 92 ASN CA C 52.689 0.3 1 880 114 92 ASN CB C 38.069 0.3 1 881 114 92 ASN N N 114.618 0.3 1 882 114 92 ASN ND2 N 108.633 0.3 1 883 115 93 GLY H H 7.223 0.020 1 884 115 93 GLY HA2 H 4.335 0.020 2 885 115 93 GLY HA3 H 3.909 0.020 2 886 115 93 GLY CA C 45.547 0.3 1 887 115 93 GLY N N 107.729 0.3 1 888 116 94 LEU H H 8.646 0.020 1 889 116 94 LEU HA H 4.180 0.020 1 890 116 94 LEU HB2 H 1.742 0.020 1 891 116 94 LEU HB3 H 1.742 0.020 1 892 116 94 LEU HG H 1.443 0.020 1 893 116 94 LEU HD1 H 0.948 0.020 2 894 116 94 LEU HD2 H 0.901 0.020 2 895 116 94 LEU CA C 57.764 0.3 1 896 116 94 LEU CB C 41.494 0.3 1 897 116 94 LEU CG C 27.671 0.3 1 898 116 94 LEU CD1 C 23.269 0.3 1 899 116 94 LEU CD2 C 25.069 0.3 1 900 116 94 LEU N N 125.476 0.3 1 901 117 95 LEU H H 7.830 0.020 1 902 117 95 LEU HA H 3.855 0.020 1 903 117 95 LEU HB2 H 1.895 0.020 2 904 117 95 LEU HB3 H 1.098 0.020 2 905 117 95 LEU HG H 1.586 0.020 1 906 117 95 LEU HD1 H 0.938 0.020 2 907 117 95 LEU HD2 H 0.608 0.020 2 908 117 95 LEU CA C 58.088 0.3 1 909 117 95 LEU CB C 41.013 0.3 1 910 117 95 LEU CG C 27.020 0.3 1 911 117 95 LEU CD1 C 24.019 0.3 1 912 117 95 LEU CD2 C 25.706 0.3 1 913 117 95 LEU N N 118.987 0.3 1 914 118 96 GLN H H 8.234 0.020 1 915 118 96 GLN HA H 3.896 0.020 1 916 118 96 GLN HB2 H 1.989 0.020 1 917 118 96 GLN HB3 H 1.989 0.020 1 918 118 96 GLN HG2 H 2.444 0.020 2 919 118 96 GLN HG3 H 2.323 0.020 2 920 118 96 GLN HE21 H 7.620 0.020 1 921 118 96 GLN HE22 H 6.778 0.020 1 922 118 96 GLN CA C 59.074 0.3 1 923 118 96 GLN CB C 27.570 0.3 1 924 118 96 GLN CG C 33.993 0.3 1 925 118 96 GLN N N 116.822 0.3 1 926 118 96 GLN NE2 N 112.919 0.3 1 927 119 97 LYS H H 7.280 0.020 1 928 119 97 LYS HA H 4.049 0.020 1 929 119 97 LYS HB2 H 2.021 0.020 1 930 119 97 LYS HB3 H 2.021 0.020 1 931 119 97 LYS HG2 H 1.526 0.020 2 932 119 97 LYS HG3 H 1.422 0.020 2 933 119 97 LYS HD2 H 1.631 0.020 1 934 119 97 LYS HD3 H 1.631 0.020 1 935 119 97 LYS HE2 H 2.933 0.020 1 936 119 97 LYS HE3 H 2.933 0.020 1 937 119 97 LYS CA C 59.334 0.3 1 938 119 97 LYS CB C 32.358 0.3 1 939 119 97 LYS CG C 25.327 0.3 1 940 119 97 LYS CD C 29.306 0.3 1 941 119 97 LYS CE C 42.316 0.3 1 942 119 97 LYS N N 119.583 0.3 1 943 120 98 LEU H H 8.260 0.020 1 944 120 98 LEU HA H 4.167 0.020 1 945 120 98 LEU HB2 H 1.903 0.020 2 946 120 98 LEU HB3 H 1.281 0.020 2 947 120 98 LEU HG H 1.572 0.020 1 948 120 98 LEU HD1 H 0.753 0.020 2 949 120 98 LEU HD2 H 0.844 0.020 2 950 120 98 LEU CA C 57.528 0.3 1 951 120 98 LEU CB C 42.904 0.3 1 952 120 98 LEU CG C 27.811 0.3 1 953 120 98 LEU CD1 C 26.160 0.3 1 954 120 98 LEU CD2 C 24.658 0.3 1 955 120 98 LEU N N 119.270 0.3 1 956 121 99 LEU H H 7.971 0.020 1 957 121 99 LEU HA H 3.863 0.020 1 958 121 99 LEU HB2 H 1.884 0.020 2 959 121 99 LEU HB3 H 1.473 0.020 2 960 121 99 LEU HG H 1.759 0.020 1 961 121 99 LEU HD1 H 0.845 0.020 2 962 121 99 LEU HD2 H 0.796 0.020 2 963 121 99 LEU CA C 56.765 0.3 1 964 121 99 LEU CB C 42.583 0.3 1 965 121 99 LEU CG C 27.522 0.3 1 966 121 99 LEU CD1 C 26.346 0.3 1 967 121 99 LEU CD2 C 24.226 0.3 1 968 121 99 LEU N N 117.734 0.3 1 969 122 100 GLN H H 7.505 0.020 1 970 122 100 GLN HA H 4.235 0.020 1 971 122 100 GLN HB2 H 2.132 0.020 1 972 122 100 GLN HB3 H 2.132 0.020 1 973 122 100 GLN HG2 H 2.455 0.020 1 974 122 100 GLN HG3 H 2.455 0.020 1 975 122 100 GLN HE21 H 7.485 0.020 1 976 122 100 GLN HE22 H 6.772 0.020 1 977 122 100 GLN CA C 56.266 0.3 1 978 122 100 GLN CB C 29.271 0.3 1 979 122 100 GLN CG C 34.245 0.3 1 980 122 100 GLN N N 118.150 0.3 1 981 122 100 GLN NE2 N 112.135 0.3 1 982 123 101 ASP H H 8.040 0.020 1 983 123 101 ASP HA H 4.625 0.020 1 984 123 101 ASP HB2 H 2.765 0.020 2 985 123 101 ASP HB3 H 2.588 0.020 2 986 123 101 ASP CA C 54.624 0.3 1 987 123 101 ASP CB C 41.111 0.3 1 988 123 101 ASP N N 122.670 0.3 1 989 124 102 ASP H H 7.983 0.020 1 990 124 102 ASP HA H 4.358 0.020 1 991 124 102 ASP HB2 H 2.636 0.020 2 992 124 102 ASP HB3 H 2.564 0.020 2 993 124 102 ASP CA C 55.909 0.3 1 994 124 102 ASP CB C 42.339 0.3 1 995 124 102 ASP N N 126.147 0.3 1 stop_ save_