data_17636 ####################### # 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 17636 _BMRB_flat_file_name bmr17636.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" 673 "13C chemical shifts" 472 "15N chemical shifts" 125 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 17637 'short 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 'Grx domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Grx domain' $Grx_domain_of_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_Grx_domain_of_TGR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Grx_domain_of_Mus_musculus_TGR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MSSPPGRRARLASPGTSRPS SEAREELRRRLRDLIEGNRV MIFSKSYCPHSTRVKELFSS LGVVYNILELDQVDDGASVQ EVLTEISNQKTVPNIFVNKV HVGGCDRTFQAHQNGLLQKL LQDD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 SER 4 PRO 5 PRO 6 GLY 7 ARG 8 ARG 9 ALA 10 ARG 11 LEU 12 ALA 13 SER 14 PRO 15 GLY 16 THR 17 SER 18 ARG 19 PRO 20 SER 21 SER 22 GLU 23 ALA 24 ARG 25 GLU 26 GLU 27 LEU 28 ARG 29 ARG 30 ARG 31 LEU 32 ARG 33 ASP 34 LEU 35 ILE 36 GLU 37 GLY 38 ASN 39 ARG 40 VAL 41 MET 42 ILE 43 PHE 44 SER 45 LYS 46 SER 47 TYR 48 CYS 49 PRO 50 HIS 51 SER 52 THR 53 ARG 54 VAL 55 LYS 56 GLU 57 LEU 58 PHE 59 SER 60 SER 61 LEU 62 GLY 63 VAL 64 VAL 65 TYR 66 ASN 67 ILE 68 LEU 69 GLU 70 LEU 71 ASP 72 GLN 73 VAL 74 ASP 75 ASP 76 GLY 77 ALA 78 SER 79 VAL 80 GLN 81 GLU 82 VAL 83 LEU 84 THR 85 GLU 86 ILE 87 SER 88 ASN 89 GLN 90 LYS 91 THR 92 VAL 93 PRO 94 ASN 95 ILE 96 PHE 97 VAL 98 ASN 99 LYS 100 VAL 101 HIS 102 VAL 103 GLY 104 GLY 105 CYS 106 ASP 107 ARG 108 THR 109 PHE 110 GLN 111 ALA 112 HIS 113 GLN 114 ASN 115 GLY 116 LEU 117 LEU 118 GLN 119 LYS 120 LEU 121 LEU 122 GLN 123 ASP 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 17637 shortened_Grx_domain_of_Mus_musculus_TGR 82.26 102 100.00 100.00 1.25e-67 PDB 2LV3 "Structure-functional Characterization Of Grx Domain Of Mus Musculus Tgr" 82.26 102 100.00 100.00 1.25e-67 DBJ BAB28419 "unnamed protein product [Mus musculus]" 100.00 613 100.00 100.00 1.67e-79 DBJ BAC37890 "unnamed protein product [Mus musculus]" 100.00 613 100.00 100.00 1.67e-79 DBJ BAE22370 "unnamed protein product [Mus musculus]" 100.00 581 100.00 100.00 2.95e-79 GB AAH76605 "Thioredoxin reductase 3 [Mus musculus]" 100.00 613 100.00 100.00 1.67e-79 GB AAK31172 "thioredoxin and glutathione reductase [Mus musculus]" 100.00 615 100.00 100.00 1.55e-79 GB EDK99269 "thioredoxin reductase 3 [Mus musculus]" 100.00 613 100.00 100.00 1.67e-79 REF NP_001171529 "thioredoxin reductase 3 isoform 1 [Mus musculus]" 100.00 652 100.00 100.00 6.82e-79 REF NP_001171530 "thioredoxin reductase 3 isoform 3 [Mus musculus]" 100.00 538 100.00 100.00 7.77e-80 REF NP_001171531 "thioredoxin reductase 3 isoform 4 [Mus musculus]" 100.00 501 100.00 100.00 1.22e-80 REF NP_694802 "thioredoxin reductase 3 isoform 2 [Mus musculus]" 100.00 615 100.00 100.00 1.55e-79 SP Q99MD6 "RecName: Full=Thioredoxin reductase 3; AltName: Full=Thioredoxin and glutathione reductase; AltName: Full=Thioredoxin reductase" 100.00 652 100.00 100.00 6.82e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Grx_domain_of_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 $Grx_domain_of_TGR 'recombinant technology' . Escherichia coli . pET28a 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 $Grx_domain_of_TGR 1 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' 'sodium chloride' 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_HBHANH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _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 HBHANH' '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 '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 7 7 ARG H H 8.165 0.020 1 2 7 7 ARG HA H 4.224 0.020 1 3 7 7 ARG HB2 H 1.790 0.020 2 4 7 7 ARG HB3 H 1.697 0.020 2 5 7 7 ARG HG2 H 1.540 0.020 1 6 7 7 ARG HG3 H 1.540 0.020 1 7 7 7 ARG CA C 56.136 0.3 1 8 7 7 ARG CB C 30.583 0.3 1 9 7 7 ARG CG C 27.289 0.3 1 10 7 7 ARG N N 121.462 0.3 1 11 8 8 ARG H H 8.412 0.020 1 12 8 8 ARG HA H 4.232 0.020 1 13 8 8 ARG HB2 H 1.720 0.020 1 14 8 8 ARG HB3 H 1.720 0.020 1 15 8 8 ARG CA C 56.208 0.3 1 16 8 8 ARG CB C 30.583 0.3 1 17 8 8 ARG N N 123.153 0.3 1 18 9 9 ALA H H 8.284 0.020 1 19 9 9 ALA HA H 4.202 0.020 1 20 9 9 ALA HB H 1.286 0.020 1 21 9 9 ALA CA C 52.403 0.3 1 22 9 9 ALA CB C 18.943 0.3 1 23 9 9 ALA N N 126.117 0.3 1 24 10 10 ARG H H 8.285 0.020 1 25 10 10 ARG HA H 4.216 0.020 1 26 10 10 ARG HB2 H 1.699 0.020 1 27 10 10 ARG HB3 H 1.699 0.020 1 28 10 10 ARG HD2 H 3.105 0.020 1 29 10 10 ARG HD3 H 3.105 0.020 1 30 10 10 ARG CA C 55.998 0.3 1 31 10 10 ARG CB C 30.681 0.3 1 32 10 10 ARG CD C 43.227 0.3 1 33 10 10 ARG N N 121.268 0.3 1 34 11 11 LEU H H 8.305 0.020 1 35 11 11 LEU HA H 4.265 0.020 1 36 11 11 LEU HB2 H 1.516 0.020 1 37 11 11 LEU HB3 H 1.516 0.020 1 38 11 11 LEU HG H 1.556 0.020 1 39 11 11 LEU HD1 H 0.843 0.020 2 40 11 11 LEU HD2 H 0.778 0.020 2 41 11 11 LEU CA C 54.960 0.3 1 42 11 11 LEU CB C 42.448 0.3 1 43 11 11 LEU CG C 27.160 0.3 1 44 11 11 LEU CD1 C 24.649 0.3 1 45 11 11 LEU CD2 C 23.484 0.3 1 46 11 11 LEU N N 124.359 0.3 1 47 12 12 ALA H H 8.274 0.020 1 48 12 12 ALA HA H 4.241 0.020 1 49 12 12 ALA HB H 1.282 0.020 1 50 12 12 ALA CA C 52.248 0.3 1 51 12 12 ALA CB C 19.312 0.3 1 52 12 12 ALA N N 125.640 0.3 1 53 13 13 SER H H 8.278 0.020 1 54 13 13 SER HA H 4.635 0.020 1 55 13 13 SER HB2 H 3.660 0.020 1 56 13 13 SER HB3 H 3.660 0.020 1 57 13 13 SER CA C 56.340 0.3 1 58 13 13 SER CB C 63.214 0.3 1 59 13 13 SER N N 117.457 0.3 1 60 14 14 PRO HA H 4.367 0.020 1 61 14 14 PRO HB2 H 2.231 0.020 2 62 14 14 PRO HB3 H 1.890 0.020 2 63 14 14 PRO HG2 H 1.940 0.020 1 64 14 14 PRO HG3 H 1.940 0.020 1 65 14 14 PRO HD2 H 3.740 0.020 2 66 14 14 PRO HD3 H 3.662 0.020 2 67 14 14 PRO C C 177.125 0.3 1 68 14 14 PRO CA C 63.544 0.3 1 69 14 14 PRO CB C 32.131 0.3 1 70 14 14 PRO CG C 27.439 0.3 1 71 14 14 PRO CD C 50.794 0.3 1 72 15 15 GLY H H 8.455 0.020 1 73 15 15 GLY HA2 H 3.915 0.020 1 74 15 15 GLY HA3 H 3.915 0.020 1 75 15 15 GLY C C 174.413 0.3 1 76 15 15 GLY CA C 45.276 0.3 1 77 15 15 GLY N N 109.946 0.3 1 78 16 16 THR H H 7.980 0.020 1 79 16 16 THR HA H 4.313 0.020 1 80 16 16 THR HB H 4.177 0.020 1 81 16 16 THR HG2 H 1.106 0.020 1 82 16 16 THR CA C 61.621 0.3 1 83 16 16 THR CB C 69.819 0.3 1 84 16 16 THR CG2 C 21.482 0.3 1 85 16 16 THR N N 113.735 0.3 1 86 17 17 SER H H 8.349 0.020 1 87 17 17 SER HA H 4.388 0.020 1 88 17 17 SER HB2 H 3.766 0.020 1 89 17 17 SER HB3 H 3.766 0.020 1 90 17 17 SER CA C 58.272 0.3 1 91 17 17 SER CB C 63.741 0.3 1 92 17 17 SER N N 119.262 0.3 1 93 18 18 ARG H H 8.342 0.020 1 94 18 18 ARG HA H 4.561 0.020 1 95 18 18 ARG HB2 H 1.748 0.020 2 96 18 18 ARG HB3 H 1.638 0.020 2 97 18 18 ARG HG2 H 1.586 0.020 1 98 18 18 ARG HG3 H 1.586 0.020 1 99 18 18 ARG HD2 H 3.110 0.020 1 100 18 18 ARG HD3 H 3.110 0.020 1 101 18 18 ARG C C 174.009 0.3 1 102 18 18 ARG CA C 53.878 0.3 1 103 18 18 ARG CB C 30.005 0.3 1 104 18 18 ARG CG C 26.539 0.3 1 105 18 18 ARG CD C 43.209 0.3 1 106 18 18 ARG N N 124.559 0.3 1 107 19 19 PRO HA H 4.366 0.020 1 108 19 19 PRO HB2 H 2.225 0.020 2 109 19 19 PRO HB3 H 1.831 0.020 2 110 19 19 PRO HG2 H 1.953 0.020 1 111 19 19 PRO HG3 H 1.953 0.020 1 112 19 19 PRO HD2 H 3.740 0.020 1 113 19 19 PRO HD3 H 3.740 0.020 1 114 19 19 PRO CA C 63.306 0.3 1 115 19 19 PRO CB C 31.782 0.3 1 116 19 19 PRO CG C 27.143 0.3 1 117 19 19 PRO CD C 50.809 0.3 1 118 20 20 SER H H 8.564 0.020 1 119 20 20 SER HA H 4.344 0.020 1 120 20 20 SER HB2 H 3.961 0.020 2 121 20 20 SER HB3 H 3.851 0.020 2 122 20 20 SER CA C 58.503 0.3 1 123 20 20 SER CB C 63.538 0.3 1 124 20 20 SER N N 118.012 0.3 1 125 21 21 SER H H 8.410 0.020 1 126 21 21 SER HA H 4.259 0.020 1 127 21 21 SER HB2 H 3.872 0.020 1 128 21 21 SER HB3 H 3.872 0.020 1 129 21 21 SER CA C 59.909 0.3 1 130 21 21 SER CB C 63.144 0.3 1 131 21 21 SER N N 123.738 0.3 1 132 22 22 GLU H H 8.447 0.020 1 133 22 22 GLU HA H 4.078 0.020 1 134 22 22 GLU HB2 H 1.956 0.020 1 135 22 22 GLU HB3 H 1.956 0.020 1 136 22 22 GLU HG2 H 2.232 0.020 1 137 22 22 GLU HG3 H 2.232 0.020 1 138 22 22 GLU C C 178.352 0.3 1 139 22 22 GLU CA C 58.731 0.3 1 140 22 22 GLU CB C 29.267 0.3 1 141 22 22 GLU CG C 36.644 0.3 1 142 22 22 GLU N N 123.738 0.3 1 143 23 23 ALA H H 8.168 0.020 1 144 23 23 ALA HA H 4.122 0.020 1 145 23 23 ALA HB H 1.400 0.020 1 146 23 23 ALA C C 180.438 0.3 1 147 23 23 ALA CA C 54.627 0.3 1 148 23 23 ALA CB C 18.048 0.3 1 149 23 23 ALA N N 124.258 0.3 1 150 24 24 ARG H H 8.205 0.020 1 151 24 24 ARG HA H 3.927 0.020 1 152 24 24 ARG HB2 H 1.824 0.020 1 153 24 24 ARG HB3 H 1.824 0.020 1 154 24 24 ARG HG2 H 1.745 0.020 2 155 24 24 ARG HG3 H 1.474 0.020 2 156 24 24 ARG HD2 H 3.107 0.020 1 157 24 24 ARG HD3 H 3.107 0.020 1 158 24 24 ARG C C 178.186 0.3 1 159 24 24 ARG CA C 59.054 0.3 1 160 24 24 ARG CB C 29.477 0.3 1 161 24 24 ARG CG C 27.174 0.3 1 162 24 24 ARG CD C 43.269 0.3 1 163 24 24 ARG N N 120.468 0.3 1 164 25 25 GLU H H 8.024 0.020 1 165 25 25 GLU HA H 4.033 0.020 1 166 25 25 GLU HB2 H 2.011 0.020 1 167 25 25 GLU HB3 H 2.011 0.020 1 168 25 25 GLU HG2 H 2.228 0.020 1 169 25 25 GLU HG3 H 2.228 0.020 1 170 25 25 GLU C C 179.253 0.3 1 171 25 25 GLU CA C 58.847 0.3 1 172 25 25 GLU CB C 28.556 0.3 1 173 25 25 GLU CG C 36.307 0.3 1 174 25 25 GLU N N 119.574 0.3 1 175 26 26 GLU H H 7.949 0.020 1 176 26 26 GLU HA H 4.021 0.020 1 177 26 26 GLU HB2 H 2.031 0.020 1 178 26 26 GLU HB3 H 2.031 0.020 1 179 26 26 GLU HG2 H 2.273 0.020 1 180 26 26 GLU HG3 H 2.273 0.020 1 181 26 26 GLU C C 178.897 0.3 1 182 26 26 GLU CA C 59.121 0.3 1 183 26 26 GLU CB C 28.794 0.3 1 184 26 26 GLU CG C 36.083 0.3 1 185 26 26 GLU N N 120.907 0.3 1 186 27 27 LEU H H 7.803 0.020 1 187 27 27 LEU HA H 4.016 0.020 1 188 27 27 LEU HB2 H 1.795 0.020 2 189 27 27 LEU HB3 H 1.523 0.020 2 190 27 27 LEU HG H 1.466 0.020 1 191 27 27 LEU HD1 H 0.804 0.020 2 192 27 27 LEU HD2 H 0.732 0.020 2 193 27 27 LEU C C 178.423 0.3 1 194 27 27 LEU CA C 57.863 0.3 1 195 27 27 LEU CB C 41.829 0.3 1 196 27 27 LEU CG C 27.427 0.3 1 197 27 27 LEU CD1 C 24.434 0.3 1 198 27 27 LEU CD2 C 25.021 0.3 1 199 27 27 LEU N N 121.879 0.3 1 200 28 28 ARG H H 8.303 0.020 1 201 28 28 ARG HA H 3.590 0.020 1 202 28 28 ARG HB2 H 1.788 0.020 1 203 28 28 ARG HB3 H 1.788 0.020 1 204 28 28 ARG HG2 H 1.564 0.020 2 205 28 28 ARG HG3 H 1.388 0.020 2 206 28 28 ARG HD2 H 3.051 0.020 1 207 28 28 ARG HD3 H 3.051 0.020 1 208 28 28 ARG C C 178.329 0.3 1 209 28 28 ARG CA C 60.480 0.3 1 210 28 28 ARG CB C 29.754 0.3 1 211 28 28 ARG CG C 28.062 0.3 1 212 28 28 ARG CD C 43.263 0.3 1 213 28 28 ARG N N 119.877 0.3 1 214 29 29 ARG H H 7.755 0.020 1 215 29 29 ARG HA H 3.821 0.020 1 216 29 29 ARG HB2 H 1.863 0.020 1 217 29 29 ARG HB3 H 1.863 0.020 1 218 29 29 ARG HG2 H 1.626 0.020 1 219 29 29 ARG HG3 H 1.626 0.020 1 220 29 29 ARG HD2 H 3.107 0.020 1 221 29 29 ARG HD3 H 3.107 0.020 1 222 29 29 ARG C C 178.044 0.3 1 223 29 29 ARG CA C 59.340 0.3 1 224 29 29 ARG CB C 29.754 0.3 1 225 29 29 ARG CG C 25.087 0.3 1 226 29 29 ARG CD C 43.330 0.3 1 227 29 29 ARG N N 119.096 0.3 1 228 30 30 ARG H H 8.208 0.020 1 229 30 30 ARG HA H 3.991 0.020 1 230 30 30 ARG HB2 H 1.998 0.020 2 231 30 30 ARG HB3 H 1.863 0.020 2 232 30 30 ARG HG2 H 1.758 0.020 1 233 30 30 ARG HG3 H 1.758 0.020 1 234 30 30 ARG HD2 H 3.100 0.020 1 235 30 30 ARG HD3 H 3.100 0.020 1 236 30 30 ARG C C 179.727 0.3 1 237 30 30 ARG CA C 59.243 0.3 1 238 30 30 ARG CB C 30.215 0.3 1 239 30 30 ARG CG C 27.100 0.3 1 240 30 30 ARG CD C 43.926 0.3 1 241 30 30 ARG N N 120.525 0.3 1 242 31 31 LEU H H 8.418 0.020 1 243 31 31 LEU HA H 3.991 0.020 1 244 31 31 LEU HB2 H 1.697 0.020 2 245 31 31 LEU HB3 H 1.013 0.020 2 246 31 31 LEU HG H 1.520 0.020 1 247 31 31 LEU HD1 H 0.665 0.020 2 248 31 31 LEU HD2 H 0.633 0.020 2 249 31 31 LEU C C 178.874 0.3 1 250 31 31 LEU CA C 58.291 0.3 1 251 31 31 LEU CB C 40.815 0.3 1 252 31 31 LEU CG C 27.312 0.3 1 253 31 31 LEU CD1 C 23.402 0.3 1 254 31 31 LEU CD2 C 25.836 0.3 1 255 31 31 LEU N N 119.172 0.3 1 256 32 32 ARG H H 8.106 0.020 1 257 32 32 ARG HA H 3.741 0.020 1 258 32 32 ARG HB2 H 1.820 0.020 1 259 32 32 ARG HB3 H 1.820 0.020 1 260 32 32 ARG HG2 H 1.434 0.020 1 261 32 32 ARG HG3 H 1.434 0.020 1 262 32 32 ARG HD2 H 3.021 0.020 1 263 32 32 ARG HD3 H 3.021 0.020 1 264 32 32 ARG C C 178.613 0.3 1 265 32 32 ARG CA C 59.814 0.3 1 266 32 32 ARG CB C 28.648 0.3 1 267 32 32 ARG CG C 27.164 0.3 1 268 32 32 ARG CD C 43.134 0.3 1 269 32 32 ARG N N 119.267 0.3 1 270 33 33 ASP H H 8.387 0.020 1 271 33 33 ASP HA H 4.262 0.020 1 272 33 33 ASP HB2 H 2.770 0.020 2 273 33 33 ASP HB3 H 2.499 0.020 2 274 33 33 ASP CA C 57.435 0.3 1 275 33 33 ASP CB C 39.801 0.3 1 276 33 33 ASP N N 120.136 0.3 1 277 34 34 LEU H H 7.755 0.020 1 278 34 34 LEU HA H 3.813 0.020 1 279 34 34 LEU HB2 H 2.092 0.020 2 280 34 34 LEU HB3 H 1.821 0.020 2 281 34 34 LEU HD1 H 0.847 0.020 2 282 34 34 LEU HD2 H 0.692 0.020 2 283 34 34 LEU C C 178.897 0.3 1 284 34 34 LEU CA C 57.870 0.3 1 285 34 34 LEU CB C 41.066 0.3 1 286 34 34 LEU CD1 C 26.455 0.3 1 287 34 34 LEU CD2 C 22.291 0.3 1 288 34 34 LEU N N 122.524 0.3 1 289 35 35 ILE H H 7.735 0.020 1 290 35 35 ILE HA H 3.143 0.020 1 291 35 35 ILE HB H 1.540 0.020 1 292 35 35 ILE HG12 H 1.503 0.020 1 293 35 35 ILE HG13 H 1.503 0.020 1 294 35 35 ILE HG2 H 0.546 0.020 1 295 35 35 ILE HD1 H -0.099 0.020 1 296 35 35 ILE C C 177.096 0.3 1 297 35 35 ILE CA C 65.618 0.3 1 298 35 35 ILE CB C 38.761 0.3 1 299 35 35 ILE CG1 C 30.283 0.3 1 300 35 35 ILE CG2 C 17.238 0.3 1 301 35 35 ILE CD1 C 13.294 0.3 1 302 35 35 ILE N N 119.674 0.3 1 303 36 36 GLU H H 8.605 0.020 1 304 36 36 GLU HA H 3.838 0.020 1 305 36 36 GLU HB2 H 1.939 0.020 1 306 36 36 GLU HB3 H 1.939 0.020 1 307 36 36 GLU HG2 H 2.024 0.020 1 308 36 36 GLU HG3 H 2.024 0.020 1 309 36 36 GLU C C 178.826 0.3 1 310 36 36 GLU CA C 58.632 0.3 1 311 36 36 GLU CB C 29.201 0.3 1 312 36 36 GLU CG C 36.947 0.3 1 313 36 36 GLU N N 116.015 0.3 1 314 37 37 GLY H H 7.806 0.020 1 315 37 37 GLY HA2 H 4.093 0.020 2 316 37 37 GLY HA3 H 3.575 0.020 2 317 37 37 GLY C C 173.020 0.3 1 318 37 37 GLY CA C 45.029 0.3 1 319 37 37 GLY N N 104.752 0.3 1 320 38 38 ASN H H 6.780 0.020 1 321 38 38 ASN HA H 4.868 0.020 1 322 38 38 ASN HB2 H 2.387 0.020 2 323 38 38 ASN HB3 H 2.096 0.020 2 324 38 38 ASN HD21 H 8.840 0.020 1 325 38 38 ASN HD22 H 7.406 0.020 1 326 38 38 ASN C C 172.617 0.3 1 327 38 38 ASN CA C 52.252 0.3 1 328 38 38 ASN CB C 42.102 0.3 1 329 38 38 ASN N N 117.288 0.3 1 330 38 38 ASN ND2 N 119.869 0.3 1 331 39 39 ARG H H 8.634 0.020 1 332 39 39 ARG HA H 3.874 0.020 1 333 39 39 ARG HB2 H 1.922 0.020 1 334 39 39 ARG HB3 H 1.922 0.020 1 335 39 39 ARG HG2 H 1.755 0.020 1 336 39 39 ARG HG3 H 1.755 0.020 1 337 39 39 ARG HD2 H 3.235 0.020 1 338 39 39 ARG HD3 H 3.235 0.020 1 339 39 39 ARG CA C 60.194 0.3 1 340 39 39 ARG CB C 29.477 0.3 1 341 39 39 ARG CG C 27.399 0.3 1 342 39 39 ARG CD C 43.392 0.3 1 343 39 39 ARG N N 126.433 0.3 1 344 40 40 VAL H H 8.435 0.020 1 345 40 40 VAL HA H 4.534 0.020 1 346 40 40 VAL HB H 1.701 0.020 1 347 40 40 VAL HG1 H 0.646 0.020 2 348 40 40 VAL HG2 H -0.165 0.020 2 349 40 40 VAL CA C 61.907 0.3 1 350 40 40 VAL CB C 32.980 0.3 1 351 40 40 VAL CG1 C 22.222 0.3 1 352 40 40 VAL CG2 C 20.691 0.3 1 353 40 40 VAL N N 116.471 0.3 1 354 41 41 MET H H 8.956 0.020 1 355 41 41 MET HA H 5.114 0.020 1 356 41 41 MET HB2 H 1.994 0.020 2 357 41 41 MET HB3 H 1.276 0.020 2 358 41 41 MET HG2 H 2.294 0.020 2 359 41 41 MET HG3 H 1.052 0.020 2 360 41 41 MET CA C 52.344 0.3 1 361 41 41 MET CB C 35.259 0.3 1 362 41 41 MET CG C 34.213 0.3 1 363 41 41 MET N N 128.552 0.3 1 364 42 42 ILE H H 8.467 0.020 1 365 42 42 ILE HA H 4.487 0.020 1 366 42 42 ILE HB H 1.708 0.020 1 367 42 42 ILE HG12 H 1.339 0.020 1 368 42 42 ILE HG13 H 1.339 0.020 1 369 42 42 ILE HG2 H 0.580 0.020 1 370 42 42 ILE HD1 H 0.138 0.020 1 371 42 42 ILE C C 173.968 0.3 1 372 42 42 ILE CA C 60.670 0.3 1 373 42 42 ILE CB C 40.052 0.3 1 374 42 42 ILE CG1 C 27.029 0.3 1 375 42 42 ILE CG2 C 16.279 0.3 1 376 42 42 ILE CD1 C 14.020 0.3 1 377 42 42 ILE N N 126.471 0.3 1 378 43 43 PHE H H 8.962 0.020 1 379 43 43 PHE HA H 4.940 0.020 1 380 43 43 PHE HB2 H 3.236 0.020 2 381 43 43 PHE HB3 H 2.812 0.020 2 382 43 43 PHE HD1 H 7.329 0.020 1 383 43 43 PHE HD2 H 7.329 0.020 1 384 43 43 PHE HE1 H 6.901 0.020 1 385 43 43 PHE HE2 H 6.901 0.020 1 386 43 43 PHE HZ H 6.795 0.020 1 387 43 43 PHE CA C 57.958 0.3 1 388 43 43 PHE CB C 39.536 0.3 1 389 43 43 PHE CD1 C 129.735 0.3 1 390 43 43 PHE CD2 C 129.735 0.3 1 391 43 43 PHE CE1 C 130.657 0.3 1 392 43 43 PHE CE2 C 130.657 0.3 1 393 43 43 PHE CZ C 128.658 0.3 1 394 43 43 PHE N N 127.034 0.3 1 395 44 44 SER H H 8.688 0.020 1 396 44 44 SER HA H 4.678 0.020 1 397 44 44 SER HB2 H 3.338 0.020 2 398 44 44 SER HB3 H 3.084 0.020 2 399 44 44 SER C C 173.636 0.3 1 400 44 44 SER CA C 56.435 0.3 1 401 44 44 SER CB C 65.773 0.3 1 402 44 44 SER N N 121.121 0.3 1 403 45 45 LYS H H 7.498 0.020 1 404 45 45 LYS HA H 4.685 0.020 1 405 45 45 LYS HB2 H 1.085 0.020 2 406 45 45 LYS HB3 H 0.875 0.020 2 407 45 45 LYS HG2 H 1.708 0.020 2 408 45 45 LYS HG3 H 1.524 0.020 2 409 45 45 LYS HD2 H 1.429 0.020 2 410 45 45 LYS HD3 H 1.319 0.020 2 411 45 45 LYS HE2 H 2.746 0.020 1 412 45 45 LYS HE3 H 2.746 0.020 1 413 45 45 LYS C C 179.893 0.3 1 414 45 45 LYS CA C 57.054 0.3 1 415 45 45 LYS CB C 37.161 0.3 1 416 45 45 LYS CG C 29.737 0.3 1 417 45 45 LYS CD C 28.191 0.3 1 418 45 45 LYS CE C 42.432 0.3 1 419 45 45 LYS N N 119.752 0.3 1 420 46 46 SER H H 9.949 0.020 1 421 46 46 SER HA H 4.628 0.020 1 422 46 46 SER HB2 H 4.511 0.020 1 423 46 46 SER HB3 H 4.511 0.020 1 424 46 46 SER CA C 62.176 0.3 1 425 46 46 SER CB C 62.821 0.3 1 426 46 46 SER N N 122.751 0.3 1 427 47 47 TYR H H 6.327 0.020 1 428 47 47 TYR HA H 4.644 0.020 1 429 47 47 TYR HB2 H 3.344 0.020 2 430 47 47 TYR HB3 H 2.694 0.020 2 431 47 47 TYR HD1 H 6.903 0.020 1 432 47 47 TYR HD2 H 6.903 0.020 1 433 47 47 TYR HE1 H 6.762 0.020 1 434 47 47 TYR HE2 H 6.762 0.020 1 435 47 47 TYR CA C 54.485 0.3 1 436 47 47 TYR CB C 37.661 0.3 1 437 47 47 TYR CD1 C 131.037 0.3 1 438 47 47 TYR CD2 C 131.037 0.3 1 439 47 47 TYR CE1 C 115.920 0.3 1 440 47 47 TYR CE2 C 115.920 0.3 1 441 47 47 TYR N N 115.772 0.3 1 442 48 48 CYS H H 6.930 0.020 1 443 48 48 CYS HA H 4.576 0.020 1 444 48 48 CYS HB2 H 2.931 0.020 2 445 48 48 CYS HB3 H 2.547 0.020 2 446 48 48 CYS C C 175.366 0.3 1 447 48 48 CYS CA C 56.721 0.3 1 448 48 48 CYS CB C 29.705 0.3 1 449 48 48 CYS N N 129.707 0.3 1 450 49 49 PRO HA H 4.363 0.020 1 451 49 49 PRO HB2 H 2.193 0.020 2 452 49 49 PRO HB3 H 1.684 0.020 2 453 49 49 PRO HG2 H 1.974 0.020 1 454 49 49 PRO HG3 H 1.974 0.020 1 455 49 49 PRO HD2 H 3.561 0.020 1 456 49 49 PRO HD3 H 3.561 0.020 1 457 49 49 PRO C C 179.656 0.3 1 458 49 49 PRO CA C 64.151 0.3 1 459 49 49 PRO CB C 32.053 0.3 1 460 49 49 PRO CG C 27.272 0.3 1 461 49 49 PRO CD C 50.547 0.3 1 462 50 50 HIS H H 8.752 0.020 1 463 50 50 HIS HA H 4.423 0.020 1 464 50 50 HIS HB2 H 3.041 0.020 1 465 50 50 HIS HB3 H 3.041 0.020 1 466 50 50 HIS HD2 H 7.135 0.020 1 467 50 50 HIS HE1 H 7.975 0.020 1 468 50 50 HIS C C 178.637 0.3 1 469 50 50 HIS CA C 59.354 0.3 1 470 50 50 HIS CB C 30.799 0.3 1 471 50 50 HIS CD2 C 129.077 0.3 1 472 50 50 HIS CE1 C 135.220 0.3 1 473 50 50 HIS N N 126.485 0.3 1 474 51 51 SER H H 10.451 0.020 1 475 51 51 SER HA H 3.897 0.020 1 476 51 51 SER HB2 H 4.189 0.020 1 477 51 51 SER HB3 H 4.189 0.020 1 478 51 51 SER CA C 63.226 0.3 1 479 51 51 SER CB C 64.027 0.3 1 480 51 51 SER N N 127.998 0.3 1 481 52 52 THR H H 8.256 0.020 1 482 52 52 THR HA H 3.696 0.020 1 483 52 52 THR HB H 4.125 0.020 1 484 52 52 THR HG2 H 1.140 0.020 1 485 52 52 THR C C 175.295 0.3 1 486 52 52 THR CA C 67.489 0.3 1 487 52 52 THR CB C 68.531 0.3 1 488 52 52 THR CG2 C 21.997 0.3 1 489 52 52 THR N N 119.965 0.3 1 490 53 53 ARG H H 7.748 0.020 1 491 53 53 ARG HA H 4.104 0.020 1 492 53 53 ARG HB2 H 2.074 0.020 2 493 53 53 ARG HB3 H 1.964 0.020 2 494 53 53 ARG HG2 H 1.813 0.020 2 495 53 53 ARG HG3 H 1.666 0.020 2 496 53 53 ARG HD2 H 3.048 0.020 2 497 53 53 ARG HD3 H 3.003 0.020 2 498 53 53 ARG C C 179.656 0.3 1 499 53 53 ARG CA C 59.861 0.3 1 500 53 53 ARG CB C 30.195 0.3 1 501 53 53 ARG CG C 27.921 0.3 1 502 53 53 ARG CD C 43.309 0.3 1 503 53 53 ARG N N 121.172 0.3 1 504 54 54 VAL H H 7.894 0.020 1 505 54 54 VAL HA H 3.618 0.020 1 506 54 54 VAL HB H 2.123 0.020 1 507 54 54 VAL C C 177.096 0.3 1 508 54 54 VAL CA C 66.307 0.3 1 509 54 54 VAL CB C 31.523 0.3 1 510 54 54 VAL CG1 C 23.457 0.3 1 511 54 54 VAL N N 119.218 0.3 1 512 55 55 LYS H H 8.064 0.020 1 513 55 55 LYS HA H 3.319 0.020 1 514 55 55 LYS HB2 H 1.941 0.020 1 515 55 55 LYS HB3 H 1.941 0.020 1 516 55 55 LYS C C 178.803 0.3 1 517 55 55 LYS CA C 60.908 0.3 1 518 55 55 LYS CB C 32.493 0.3 1 519 55 55 LYS CG C 25.746 0.3 1 520 55 55 LYS CD C 31.025 0.3 1 521 55 55 LYS CE C 41.331 0.3 1 522 55 55 LYS N N 122.471 0.3 1 523 56 56 GLU H H 8.106 0.020 1 524 56 56 GLU HA H 3.919 0.020 1 525 56 56 GLU HB2 H 2.100 0.020 1 526 56 56 GLU HB3 H 2.100 0.020 1 527 56 56 GLU HG2 H 2.421 0.020 1 528 56 56 GLU HG3 H 2.421 0.020 1 529 56 56 GLU C C 179.466 0.3 1 530 56 56 GLU CA C 58.980 0.3 1 531 56 56 GLU CB C 29.083 0.3 1 532 56 56 GLU CG C 36.667 0.3 1 533 56 56 GLU N N 117.892 0.3 1 534 57 57 LEU H H 7.688 0.020 1 535 57 57 LEU HA H 3.916 0.020 1 536 57 57 LEU HB2 H 1.595 0.020 2 537 57 57 LEU HB3 H 1.222 0.020 2 538 57 57 LEU HG H 0.277 0.020 1 539 57 57 LEU HD1 H -0.146 0.020 2 540 57 57 LEU HD2 H -0.501 0.020 2 541 57 57 LEU C C 179.466 0.3 1 542 57 57 LEU CA C 57.875 0.3 1 543 57 57 LEU CB C 40.063 0.3 1 544 57 57 LEU CG C 26.774 0.3 1 545 57 57 LEU CD1 C 20.742 0.3 1 546 57 57 LEU CD2 C 24.258 0.3 1 547 57 57 LEU N N 123.105 0.3 1 548 58 58 PHE H H 7.677 0.020 1 549 58 58 PHE HA H 3.847 0.020 1 550 58 58 PHE HB2 H 2.967 0.020 2 551 58 58 PHE HB3 H 2.385 0.020 2 552 58 58 PHE HD1 H 6.910 0.020 1 553 58 58 PHE HD2 H 6.910 0.020 1 554 58 58 PHE HE1 H 6.793 0.020 1 555 58 58 PHE HE2 H 6.793 0.020 1 556 58 58 PHE HZ H 6.642 0.020 1 557 58 58 PHE C C 178.613 0.3 1 558 58 58 PHE CA C 64.036 0.3 1 559 58 58 PHE CB C 38.202 0.3 1 560 58 58 PHE CD1 C 128.658 0.3 1 561 58 58 PHE CD2 C 128.658 0.3 1 562 58 58 PHE CE1 C 127.750 0.3 1 563 58 58 PHE CE2 C 127.750 0.3 1 564 58 58 PHE CZ C 125.999 0.3 1 565 58 58 PHE N N 117.409 0.3 1 566 59 59 SER H H 8.735 0.020 1 567 59 59 SER HA H 4.521 0.020 1 568 59 59 SER HB2 H 4.081 0.020 2 569 59 59 SER HB3 H 4.016 0.020 2 570 59 59 SER C C 178.613 0.3 1 571 59 59 SER CA C 62.663 0.3 1 572 59 59 SER CB C 62.956 0.3 1 573 59 59 SER N N 116.122 0.3 1 574 60 60 SER H H 8.456 0.020 1 575 60 60 SER HA H 4.246 0.020 1 576 60 60 SER HB2 H 3.990 0.020 1 577 60 60 SER HB3 H 3.990 0.020 1 578 60 60 SER C C 175.556 0.3 1 579 60 60 SER CA C 61.526 0.3 1 580 60 60 SER CB C 62.956 0.3 1 581 60 60 SER N N 120.833 0.3 1 582 61 61 LEU H H 7.453 0.020 1 583 61 61 LEU HA H 4.289 0.020 1 584 61 61 LEU HB2 H 1.825 0.020 2 585 61 61 LEU HB3 H 1.615 0.020 2 586 61 61 LEU HG H 1.591 0.020 1 587 61 61 LEU HD1 H 0.720 0.020 2 588 61 61 LEU HD2 H 0.349 0.020 2 589 61 61 LEU C C 177.712 0.3 1 590 61 61 LEU CA C 54.907 0.3 1 591 61 61 LEU CB C 42.909 0.3 1 592 61 61 LEU CG C 25.743 0.3 1 593 61 61 LEU CD1 C 21.880 0.3 1 594 61 61 LEU CD2 C 25.099 0.3 1 595 61 61 LEU N N 121.635 0.3 1 596 62 62 GLY H H 7.972 0.020 1 597 62 62 GLY HA2 H 3.971 0.020 2 598 62 62 GLY HA3 H 3.830 0.020 2 599 62 62 GLY C C 174.418 0.3 1 600 62 62 GLY CA C 46.107 0.3 1 601 62 62 GLY N N 109.004 0.3 1 602 63 63 VAL H H 7.522 0.020 1 603 63 63 VAL HA H 4.175 0.020 1 604 63 63 VAL HB H 2.117 0.020 1 605 63 63 VAL HG1 H 0.955 0.020 2 606 63 63 VAL HG2 H 0.887 0.020 2 607 63 63 VAL C C 175.343 0.3 1 608 63 63 VAL CA C 60.605 0.3 1 609 63 63 VAL CB C 33.810 0.3 1 610 63 63 VAL CG1 C 21.706 0.3 1 611 63 63 VAL CG2 C 22.145 0.3 1 612 63 63 VAL N N 118.917 0.3 1 613 64 64 VAL H H 8.305 0.020 1 614 64 64 VAL HA H 3.770 0.020 1 615 64 64 VAL HB H 1.848 0.020 1 616 64 64 VAL HG1 H 0.889 0.020 2 617 64 64 VAL HG2 H 0.734 0.020 2 618 64 64 VAL C C 175.343 0.3 1 619 64 64 VAL CA C 63.096 0.3 1 620 64 64 VAL CB C 31.593 0.3 1 621 64 64 VAL CG1 C 21.372 0.3 1 622 64 64 VAL CG2 C 20.900 0.3 1 623 64 64 VAL N N 127.544 0.3 1 624 65 65 TYR H H 7.470 0.020 1 625 65 65 TYR HA H 5.058 0.020 1 626 65 65 TYR HB2 H 2.456 0.020 2 627 65 65 TYR HB3 H 2.151 0.020 2 628 65 65 TYR HD1 H 6.697 0.020 1 629 65 65 TYR HD2 H 6.697 0.020 1 630 65 65 TYR HE1 H 6.610 0.020 1 631 65 65 TYR HE2 H 6.610 0.020 1 632 65 65 TYR C C 172.878 0.3 1 633 65 65 TYR CA C 54.389 0.3 1 634 65 65 TYR CB C 41.460 0.3 1 635 65 65 TYR CD1 C 131.565 0.3 1 636 65 65 TYR CD2 C 131.565 0.3 1 637 65 65 TYR CE1 C 114.935 0.3 1 638 65 65 TYR CE2 C 114.935 0.3 1 639 65 65 TYR N N 123.248 0.3 1 640 66 66 ASN H H 8.594 0.020 1 641 66 66 ASN HA H 4.935 0.020 1 642 66 66 ASN HB2 H 2.812 0.020 2 643 66 66 ASN HB3 H 2.417 0.020 2 644 66 66 ASN HD21 H 6.890 0.020 1 645 66 66 ASN HD22 H 6.546 0.020 1 646 66 66 ASN C C 173.044 0.3 1 647 66 66 ASN CA C 50.841 0.3 1 648 66 66 ASN CB C 41.092 0.3 1 649 66 66 ASN N N 121.402 0.3 1 650 66 66 ASN ND2 N 110.312 0.3 1 651 67 67 ILE H H 8.010 0.020 1 652 67 67 ILE HA H 5.254 0.020 1 653 67 67 ILE HB H 1.515 0.020 1 654 67 67 ILE HG12 H 1.367 0.020 1 655 67 67 ILE HG13 H 1.370 0.020 1 656 67 67 ILE HG2 H 0.796 0.020 1 657 67 67 ILE HD1 H 0.842 0.020 1 658 67 67 ILE C C 174.347 0.3 1 659 67 67 ILE CA C 58.097 0.3 1 660 67 67 ILE CB C 42.843 0.3 1 661 67 67 ILE CG1 C 28.032 0.3 1 662 67 67 ILE CG2 C 17.782 0.3 1 663 67 67 ILE CD1 C 15.142 0.3 1 664 67 67 ILE N N 120.790 0.3 1 665 68 68 LEU H H 7.886 0.020 1 666 68 68 LEU HA H 4.388 0.020 1 667 68 68 LEU HB2 H 1.619 0.020 2 668 68 68 LEU HB3 H 0.971 0.020 2 669 68 68 LEU HG H 1.340 0.020 1 670 68 68 LEU HD1 H 0.883 0.020 1 671 68 68 LEU C C 174.845 0.3 1 672 68 68 LEU CA C 54.770 0.3 1 673 68 68 LEU CB C 44.956 0.3 1 674 68 68 LEU CG C 27.805 0.3 1 675 68 68 LEU CD1 C 25.115 0.3 1 676 68 68 LEU N N 127.759 0.3 1 677 69 69 GLU H H 8.669 0.020 1 678 69 69 GLU HA H 4.964 0.020 1 679 69 69 GLU HB2 H 1.974 0.020 2 680 69 69 GLU HB3 H 1.701 0.020 2 681 69 69 GLU C C 177.949 0.3 1 682 69 69 GLU CA C 53.200 0.3 1 683 69 69 GLU CB C 27.293 0.3 1 684 69 69 GLU N N 126.788 0.3 1 685 70 70 LEU H H 9.717 0.020 1 686 70 70 LEU HA H 3.838 0.020 1 687 70 70 LEU HB2 H 1.659 0.020 1 688 70 70 LEU HB3 H 1.659 0.020 1 689 70 70 LEU HG H 1.884 0.020 1 690 70 70 LEU HD1 H 0.975 0.020 2 691 70 70 LEU HD2 H 0.841 0.020 2 692 70 70 LEU C C 177.002 0.3 1 693 70 70 LEU CA C 58.719 0.3 1 694 70 70 LEU CB C 41.737 0.3 1 695 70 70 LEU CG C 29.911 0.3 1 696 70 70 LEU CD1 C 25.944 0.3 1 697 70 70 LEU CD2 C 24.791 0.3 1 698 70 70 LEU N N 127.500 0.3 1 699 71 71 ASP H H 9.635 0.020 1 700 71 71 ASP HA H 4.618 0.020 1 701 71 71 ASP HB2 H 3.000 0.020 2 702 71 71 ASP HB3 H 2.602 0.020 2 703 71 71 ASP CA C 54.247 0.3 1 704 71 71 ASP CB C 39.781 0.3 1 705 71 71 ASP N N 112.113 0.3 1 706 72 72 GLN H H 7.715 0.020 1 707 72 72 GLN HA H 4.457 0.020 1 708 72 72 GLN HB2 H 2.304 0.020 2 709 72 72 GLN HB3 H 1.896 0.020 2 710 72 72 GLN HG2 H 2.162 0.020 1 711 72 72 GLN HG3 H 2.162 0.020 1 712 72 72 GLN HE21 H 7.092 0.020 1 713 72 72 GLN HE22 H 6.874 0.020 1 714 72 72 GLN C C 175.746 0.3 1 715 72 72 GLN CA C 55.151 0.3 1 716 72 72 GLN CB C 29.293 0.3 1 717 72 72 GLN CG C 33.423 0.3 1 718 72 72 GLN N N 117.662 0.3 1 719 72 72 GLN NE2 N 112.213 0.3 1 720 73 73 VAL H H 7.029 0.020 1 721 73 73 VAL HA H 4.485 0.020 1 722 73 73 VAL HB H 2.227 0.020 1 723 73 73 VAL HG1 H 0.901 0.020 2 724 73 73 VAL HG2 H 0.930 0.020 2 725 73 73 VAL C C 175.982 0.3 1 726 73 73 VAL CA C 59.875 0.3 1 727 73 73 VAL CB C 33.441 0.3 1 728 73 73 VAL CG1 C 18.818 0.3 1 729 73 73 VAL CG2 C 18.922 0.3 1 730 73 73 VAL N N 114.309 0.3 1 731 74 74 ASP H H 8.632 0.020 1 732 74 74 ASP HA H 4.333 0.020 1 733 74 74 ASP HB2 H 2.558 0.020 1 734 74 74 ASP HB3 H 2.558 0.020 1 735 74 74 ASP CA C 56.209 0.3 1 736 74 74 ASP CB C 40.631 0.3 1 737 74 74 ASP N N 124.240 0.3 1 738 75 75 ASP H H 8.617 0.020 1 739 75 75 ASP HA H 4.676 0.020 1 740 75 75 ASP HB2 H 2.762 0.020 2 741 75 75 ASP HB3 H 2.616 0.020 2 742 75 75 ASP C C 177.191 0.3 1 743 75 75 ASP CA C 52.962 0.3 1 744 75 75 ASP CB C 38.873 0.3 1 745 75 75 ASP N N 118.873 0.3 1 746 76 76 GLY H H 8.068 0.020 1 747 76 76 GLY HA2 H 4.262 0.020 2 748 76 76 GLY HA3 H 3.431 0.020 2 749 76 76 GLY C C 176.006 0.3 1 750 76 76 GLY CA C 48.163 0.3 1 751 76 76 GLY N N 108.516 0.3 1 752 77 77 ALA H H 8.692 0.020 1 753 77 77 ALA HA H 4.169 0.020 1 754 77 77 ALA HB H 1.405 0.020 1 755 77 77 ALA CA C 55.247 0.3 1 756 77 77 ALA CB C 17.495 0.3 1 757 77 77 ALA N N 124.397 0.3 1 758 78 78 SER H H 7.666 0.020 1 759 78 78 SER HA H 4.155 0.020 1 760 78 78 SER HB2 H 3.822 0.020 2 761 78 78 SER HB3 H 3.656 0.020 2 762 78 78 SER CA C 61.746 0.3 1 763 78 78 SER CB C 62.859 0.3 1 764 78 78 SER N N 116.806 0.3 1 765 79 79 VAL H H 7.976 0.020 1 766 79 79 VAL HA H 3.325 0.020 1 767 79 79 VAL HB H 2.178 0.020 1 768 79 79 VAL HG1 H 0.960 0.020 2 769 79 79 VAL HG2 H 0.777 0.020 2 770 79 79 VAL C C 177.499 0.3 1 771 79 79 VAL CA C 66.997 0.3 1 772 79 79 VAL CB C 30.742 0.3 1 773 79 79 VAL CG1 C 23.092 0.3 1 774 79 79 VAL CG2 C 22.554 0.3 1 775 79 79 VAL N N 122.267 0.3 1 776 80 80 GLN H H 8.274 0.020 1 777 80 80 GLN HA H 3.728 0.020 1 778 80 80 GLN HB2 H 2.150 0.020 2 779 80 80 GLN HB3 H 2.035 0.020 2 780 80 80 GLN HG2 H 2.234 0.020 1 781 80 80 GLN HG3 H 2.234 0.020 1 782 80 80 GLN HE21 H 6.852 0.020 1 783 80 80 GLN HE22 H 5.617 0.020 1 784 80 80 GLN C C 177.902 0.3 1 785 80 80 GLN CA C 58.814 0.3 1 786 80 80 GLN CB C 28.463 0.3 1 787 80 80 GLN CG C 33.934 0.3 1 788 80 80 GLN N N 118.470 0.3 1 789 80 80 GLN NE2 N 111.211 0.3 1 790 81 81 GLU H H 7.744 0.020 1 791 81 81 GLU HA H 3.965 0.020 1 792 81 81 GLU HB2 H 2.172 0.020 2 793 81 81 GLU HB3 H 2.045 0.020 2 794 81 81 GLU HG2 H 2.432 0.020 1 795 81 81 GLU HG3 H 2.432 0.020 1 796 81 81 GLU C C 179.774 0.3 1 797 81 81 GLU CA C 59.968 0.3 1 798 81 81 GLU CB C 29.474 0.3 1 799 81 81 GLU CG C 36.566 0.3 1 800 81 81 GLU N N 120.321 0.3 1 801 82 82 VAL H H 7.837 0.020 1 802 82 82 VAL HA H 3.609 0.020 1 803 82 82 VAL HB H 1.829 0.020 1 804 82 82 VAL HG1 H 1.018 0.020 2 805 82 82 VAL HG2 H 0.927 0.020 2 806 82 82 VAL C C 177.618 0.3 1 807 82 82 VAL CA C 66.163 0.3 1 808 82 82 VAL CB C 30.860 0.3 1 809 82 82 VAL CG1 C 23.176 0.3 1 810 82 82 VAL CG2 C 22.464 0.3 1 811 82 82 VAL N N 120.828 0.3 1 812 83 83 LEU H H 8.674 0.020 1 813 83 83 LEU HA H 3.720 0.020 1 814 83 83 LEU HB2 H 1.430 0.020 2 815 83 83 LEU HB3 H 1.312 0.020 2 816 83 83 LEU HG H 1.152 0.020 1 817 83 83 LEU HD1 H 0.149 0.020 2 818 83 83 LEU HD2 H 0.090 0.020 2 819 83 83 LEU C C 181.362 0.3 1 820 83 83 LEU CA C 57.772 0.3 1 821 83 83 LEU CB C 41.184 0.3 1 822 83 83 LEU CG C 26.418 0.3 1 823 83 83 LEU CD1 C 23.009 0.3 1 824 83 83 LEU CD2 C 24.412 0.3 1 825 83 83 LEU N N 122.749 0.3 1 826 84 84 THR H H 8.720 0.020 1 827 84 84 THR HA H 3.771 0.020 1 828 84 84 THR HB H 4.161 0.020 1 829 84 84 THR HG2 H 0.966 0.020 1 830 84 84 THR C C 176.219 0.3 1 831 84 84 THR CA C 66.670 0.3 1 832 84 84 THR CB C 68.298 0.3 1 833 84 84 THR CG2 C 22.811 0.3 1 834 84 84 THR N N 122.510 0.3 1 835 85 85 GLU H H 7.574 0.020 1 836 85 85 GLU HA H 3.910 0.020 1 837 85 85 GLU HB2 H 2.227 0.020 2 838 85 85 GLU HB3 H 2.117 0.020 2 839 85 85 GLU HG2 H 2.129 0.020 1 840 85 85 GLU HG3 H 2.129 0.020 1 841 85 85 GLU C C 179.040 0.3 1 842 85 85 GLU CA C 59.694 0.3 1 843 85 85 GLU CB C 29.451 0.3 1 844 85 85 GLU CG C 36.540 0.3 1 845 85 85 GLU N N 124.180 0.3 1 846 86 86 ILE H H 8.072 0.020 1 847 86 86 ILE HA H 3.890 0.020 1 848 86 86 ILE HB H 1.732 0.020 1 849 86 86 ILE HG12 H 1.510 0.020 2 850 86 86 ILE HG13 H 1.098 0.020 2 851 86 86 ILE HG2 H 0.740 0.020 1 852 86 86 ILE HD1 H 0.533 0.020 1 853 86 86 ILE C C 177.215 0.3 1 854 86 86 ILE CA C 63.849 0.3 1 855 86 86 ILE CB C 39.187 0.3 1 856 86 86 ILE CG1 C 27.619 0.3 1 857 86 86 ILE CG2 C 16.534 0.3 1 858 86 86 ILE CD1 C 14.465 0.3 1 859 86 86 ILE N N 113.888 0.3 1 860 87 87 SER H H 8.005 0.020 1 861 87 87 SER HA H 4.347 0.020 1 862 87 87 SER HB2 H 3.321 0.020 2 863 87 87 SER HB3 H 2.897 0.020 2 864 87 87 SER C C 173.186 0.3 1 865 87 87 SER CA C 58.719 0.3 1 866 87 87 SER CB C 67.197 0.3 1 867 87 87 SER N N 112.971 0.3 1 868 88 88 ASN H H 8.442 0.020 1 869 88 88 ASN HA H 4.419 0.020 1 870 88 88 ASN HB2 H 3.065 0.020 2 871 88 88 ASN HB3 H 2.770 0.020 2 872 88 88 ASN HD21 H 7.579 0.020 1 873 88 88 ASN HD22 H 6.800 0.020 1 874 88 88 ASN CA C 54.726 0.3 1 875 88 88 ASN CB C 37.681 0.3 1 876 88 88 ASN N N 120.100 0.3 1 877 88 88 ASN ND2 N 113.194 0.3 1 878 89 89 GLN H H 7.292 0.020 1 879 89 89 GLN HA H 4.593 0.020 1 880 89 89 GLN HB2 H 1.973 0.020 2 881 89 89 GLN HB3 H 1.758 0.020 2 882 89 89 GLN HG2 H 2.349 0.020 2 883 89 89 GLN HG3 H 2.183 0.020 2 884 89 89 GLN HE21 H 7.073 0.020 1 885 89 89 GLN HE22 H 6.676 0.020 1 886 89 89 GLN C C 175.959 0.3 1 887 89 89 GLN CA C 54.984 0.3 1 888 89 89 GLN CB C 30.585 0.3 1 889 89 89 GLN CG C 33.746 0.3 1 890 89 89 GLN N N 118.847 0.3 1 891 89 89 GLN NE2 N 113.453 0.3 1 892 90 90 LYS H H 8.186 0.020 1 893 90 90 LYS HA H 4.389 0.020 1 894 90 90 LYS HB2 H 1.841 0.020 2 895 90 90 LYS HB3 H 1.684 0.020 2 896 90 90 LYS HG2 H 1.353 0.020 1 897 90 90 LYS HG3 H 1.353 0.020 1 898 90 90 LYS HD2 H 1.587 0.020 1 899 90 90 LYS HD3 H 1.587 0.020 1 900 90 90 LYS HE2 H 2.874 0.020 1 901 90 90 LYS HE3 H 2.874 0.020 1 902 90 90 LYS CA C 57.149 0.3 1 903 90 90 LYS CB C 33.625 0.3 1 904 90 90 LYS CG C 25.485 0.3 1 905 90 90 LYS CD C 29.201 0.3 1 906 90 90 LYS CE C 41.739 0.3 1 907 90 90 LYS N N 122.998 0.3 1 908 91 91 THR H H 7.010 0.020 1 909 91 91 THR HA H 4.540 0.020 1 910 91 91 THR HB H 4.313 0.020 1 911 91 91 THR HG2 H 1.112 0.020 1 912 91 91 THR C C 175.366 0.3 1 913 91 91 THR CA C 60.242 0.3 1 914 91 91 THR CB C 71.274 0.3 1 915 91 91 THR CG2 C 21.539 0.3 1 916 91 91 THR N N 107.788 0.3 1 917 92 92 VAL H H 8.552 0.020 1 918 92 92 VAL HA H 4.155 0.020 1 919 92 92 VAL HB H 2.059 0.020 1 920 92 92 VAL HG1 H 0.857 0.020 2 921 92 92 VAL HG2 H 0.852 0.020 2 922 92 92 VAL C C 173.210 0.3 1 923 92 92 VAL CA C 58.948 0.3 1 924 92 92 VAL CB C 32.897 0.3 1 925 92 92 VAL CG1 C 19.182 0.3 1 926 92 92 VAL CG2 C 19.675 0.3 1 927 92 92 VAL N N 118.573 0.3 1 928 93 93 PRO HA H 5.268 0.020 1 929 93 93 PRO HB2 H 2.702 0.020 2 930 93 93 PRO HB3 H 1.854 0.020 2 931 93 93 PRO HG2 H 1.930 0.020 1 932 93 93 PRO HG3 H 1.930 0.020 1 933 93 93 PRO C C 175.437 0.3 1 934 93 93 PRO CA C 61.384 0.3 1 935 93 93 PRO CB C 34.870 0.3 1 936 93 93 PRO CG C 27.658 0.3 1 937 94 94 ASN H H 8.940 0.020 1 938 94 94 ASN HA H 4.857 0.020 1 939 94 94 ASN HB2 H 3.168 0.020 2 940 94 94 ASN HB3 H 2.663 0.020 2 941 94 94 ASN HD21 H 7.333 0.020 1 942 94 94 ASN HD22 H 5.912 0.020 1 943 94 94 ASN CA C 52.962 0.3 1 944 94 94 ASN CB C 41.368 0.3 1 945 94 94 ASN N N 122.694 0.3 1 946 94 94 ASN ND2 N 104.453 0.3 1 947 95 95 ILE H H 8.806 0.020 1 948 95 95 ILE HA H 4.864 0.020 1 949 95 95 ILE HB H 1.812 0.020 1 950 95 95 ILE HG12 H 1.347 0.020 1 951 95 95 ILE HG13 H 1.347 0.020 1 952 95 95 ILE HG2 H 0.685 0.020 1 953 95 95 ILE HD1 H 0.888 0.020 1 954 95 95 ILE C C 174.063 0.3 1 955 95 95 ILE CA C 62.573 0.3 1 956 95 95 ILE CB C 39.972 0.3 1 957 95 95 ILE CG1 C 32.188 0.3 1 958 95 95 ILE CG2 C 21.019 0.3 1 959 95 95 ILE CD1 C 16.363 0.3 1 960 95 95 ILE N N 128.442 0.3 1 961 96 96 PHE H H 8.956 0.020 1 962 96 96 PHE HA H 5.288 0.020 1 963 96 96 PHE HB2 H 2.944 0.020 2 964 96 96 PHE HB3 H 2.673 0.020 2 965 96 96 PHE HD1 H 7.086 0.020 1 966 96 96 PHE HD2 H 7.086 0.020 1 967 96 96 PHE HZ H 6.572 0.020 1 968 96 96 PHE CA C 56.197 0.3 1 969 96 96 PHE CB C 43.001 0.3 1 970 96 96 PHE CD1 C 128.427 0.3 1 971 96 96 PHE CD2 C 128.427 0.3 1 972 96 96 PHE CZ C 126.363 0.3 1 973 96 96 PHE N N 127.398 0.3 1 974 97 97 VAL H H 8.975 0.020 1 975 97 97 VAL HA H 4.986 0.020 1 976 97 97 VAL HB H 1.757 0.020 1 977 97 97 VAL HG1 H 0.818 0.020 2 978 97 97 VAL HG2 H 0.772 0.020 2 979 97 97 VAL C C 175.627 0.3 1 980 97 97 VAL CA C 60.099 0.3 1 981 97 97 VAL CB C 34.152 0.3 1 982 97 97 VAL CG1 C 21.996 0.3 1 983 97 97 VAL CG2 C 22.016 0.3 1 984 97 97 VAL N N 121.007 0.3 1 985 98 98 ASN H H 10.617 0.020 1 986 98 98 ASN HA H 4.428 0.020 1 987 98 98 ASN HB2 H 3.228 0.020 2 988 98 98 ASN HB3 H 2.419 0.020 2 989 98 98 ASN HD21 H 7.670 0.020 1 990 98 98 ASN HD22 H 6.874 0.020 1 991 98 98 ASN CA C 53.866 0.3 1 992 98 98 ASN CB C 37.655 0.3 1 993 98 98 ASN N N 128.232 0.3 1 994 98 98 ASN ND2 N 112.665 0.3 1 995 99 99 LYS H H 9.143 0.020 1 996 99 99 LYS HA H 3.380 0.020 1 997 99 99 LYS HB2 H 2.305 0.020 2 998 99 99 LYS HB3 H 1.929 0.020 2 999 99 99 LYS HG2 H 1.361 0.020 2 1000 99 99 LYS HG3 H 1.308 0.020 2 1001 99 99 LYS HD2 H 1.726 0.020 1 1002 99 99 LYS HD3 H 1.726 0.020 1 1003 99 99 LYS HE2 H 2.922 0.020 1 1004 99 99 LYS HE3 H 2.922 0.020 1 1005 99 99 LYS C C 175.295 0.3 1 1006 99 99 LYS CA C 58.856 0.3 1 1007 99 99 LYS CB C 30.097 0.3 1 1008 99 99 LYS CG C 25.271 0.3 1 1009 99 99 LYS CD C 29.416 0.3 1 1010 99 99 LYS CE C 41.760 0.3 1 1011 99 99 LYS N N 106.946 0.3 1 1012 100 100 VAL H H 8.417 0.020 1 1013 100 100 VAL HA H 4.021 0.020 1 1014 100 100 VAL HB H 2.393 0.020 1 1015 100 100 VAL HG1 H 0.950 0.020 2 1016 100 100 VAL HG2 H 0.805 0.020 2 1017 100 100 VAL CA C 62.404 0.3 1 1018 100 100 VAL CB C 32.546 0.3 1 1019 100 100 VAL CG1 C 21.693 0.3 1 1020 100 100 VAL CG2 C 21.017 0.3 1 1021 100 100 VAL N N 124.949 0.3 1 1022 101 101 HIS H H 8.888 0.020 1 1023 101 101 HIS HA H 3.709 0.020 1 1024 101 101 HIS HB2 H 2.949 0.020 2 1025 101 101 HIS HB3 H 2.808 0.020 2 1026 101 101 HIS HD2 H 7.082 0.020 1 1027 101 101 HIS C C 174.366 0.3 1 1028 101 101 HIS CA C 56.800 0.3 1 1029 101 101 HIS CB C 30.853 0.3 1 1030 101 101 HIS CD2 C 129.255 0.3 1 1031 101 101 HIS N N 127.487 0.3 1 1032 102 102 VAL H H 8.413 0.020 1 1033 102 102 VAL HA H 3.596 0.020 1 1034 102 102 VAL HB H 1.532 0.020 1 1035 102 102 VAL HG1 H 0.706 0.020 2 1036 102 102 VAL HG2 H 0.569 0.020 2 1037 102 102 VAL CA C 63.744 0.3 1 1038 102 102 VAL CB C 31.756 0.3 1 1039 102 102 VAL CG1 C 22.872 0.3 1 1040 102 102 VAL CG2 C 21.815 0.3 1 1041 102 102 VAL N N 132.418 0.3 1 1042 103 103 GLY H H 6.600 0.020 1 1043 103 103 GLY HA2 H 4.088 0.020 2 1044 103 103 GLY HA3 H 3.480 0.020 2 1045 103 103 GLY C C 173.057 0.3 1 1046 103 103 GLY CA C 44.420 0.3 1 1047 103 103 GLY N N 103.340 0.3 1 1048 104 104 GLY H H 7.676 0.020 1 1049 104 104 GLY HA2 H 4.709 0.020 2 1050 104 104 GLY HA3 H 3.762 0.020 2 1051 104 104 GLY C C 175.769 0.3 1 1052 104 104 GLY CA C 43.452 0.3 1 1053 104 104 GLY N N 108.375 0.3 1 1054 106 106 ASP H H 8.264 0.020 1 1055 107 107 ARG H H 8.585 0.020 1 1056 107 107 ARG HA H 3.894 0.020 1 1057 107 107 ARG HB2 H 1.768 0.020 2 1058 107 107 ARG HB3 H 1.595 0.020 2 1059 107 107 ARG HG2 H 1.660 0.020 1 1060 107 107 ARG HG3 H 1.660 0.020 1 1061 107 107 ARG HD2 H 3.193 0.020 2 1062 107 107 ARG HD3 H 3.107 0.020 2 1063 107 107 ARG C C 179.457 0.3 1 1064 107 107 ARG CA C 58.931 0.3 1 1065 107 107 ARG CB C 30.373 0.3 1 1066 107 107 ARG CG C 27.582 0.3 1 1067 107 107 ARG CD C 43.113 0.3 1 1068 107 107 ARG N N 120.567 0.3 1 1069 108 108 THR H H 8.089 0.020 1 1070 108 108 THR HA H 3.536 0.020 1 1071 108 108 THR HB H 3.914 0.020 1 1072 108 108 THR HG2 H 0.683 0.020 1 1073 108 108 THR C C 175.888 0.3 1 1074 108 108 THR CA C 68.283 0.3 1 1075 108 108 THR CB C 67.018 0.3 1 1076 108 108 THR CG2 C 21.120 0.3 1 1077 108 108 THR N N 119.745 0.3 1 1078 109 109 PHE H H 8.396 0.020 1 1079 109 109 PHE HA H 3.962 0.020 1 1080 109 109 PHE HB2 H 3.026 0.020 1 1081 109 109 PHE HB3 H 3.026 0.020 1 1082 109 109 PHE HD1 H 7.440 0.020 1 1083 109 109 PHE HD2 H 7.440 0.020 1 1084 109 109 PHE HE1 H 7.022 0.020 1 1085 109 109 PHE HE2 H 7.022 0.020 1 1086 109 109 PHE HZ H 6.775 0.020 1 1087 109 109 PHE C C 179.243 0.3 1 1088 109 109 PHE CA C 63.382 0.3 1 1089 109 109 PHE CB C 37.655 0.3 1 1090 109 109 PHE CD1 C 129.121 0.3 1 1091 109 109 PHE CD2 C 129.121 0.3 1 1092 109 109 PHE CE1 C 129.253 0.3 1 1093 109 109 PHE CE2 C 129.253 0.3 1 1094 109 109 PHE CZ C 125.686 0.3 1 1095 109 109 PHE N N 121.201 0.3 1 1096 110 110 GLN H H 8.333 0.020 1 1097 110 110 GLN HA H 4.023 0.020 1 1098 110 110 GLN HB2 H 2.032 0.020 1 1099 110 110 GLN HB3 H 2.032 0.020 1 1100 110 110 GLN HG2 H 2.432 0.020 1 1101 110 110 GLN HG3 H 2.432 0.020 1 1102 110 110 GLN HE21 H 7.456 0.020 1 1103 110 110 GLN HE22 H 6.811 0.020 1 1104 110 110 GLN C C 177.720 0.3 1 1105 110 110 GLN CA C 59.338 0.3 1 1106 110 110 GLN CB C 28.253 0.3 1 1107 110 110 GLN CG C 33.918 0.3 1 1108 110 110 GLN N N 121.228 0.3 1 1109 110 110 GLN NE2 N 111.876 0.3 1 1110 111 111 ALA H H 8.041 0.020 1 1111 111 111 ALA HA H 4.457 0.020 1 1112 111 111 ALA HB H 1.403 0.020 1 1113 111 111 ALA C C 180.884 0.3 1 1114 111 111 ALA CA C 53.485 0.3 1 1115 111 111 ALA CB C 16.896 0.3 1 1116 111 111 ALA N N 121.919 0.3 1 1117 112 112 HIS H H 8.302 0.020 1 1118 112 112 HIS HA H 4.345 0.020 1 1119 112 112 HIS HB2 H 3.298 0.020 2 1120 112 112 HIS HB3 H 2.749 0.020 2 1121 112 112 HIS HD2 H 6.954 0.020 1 1122 112 112 HIS C C 177.839 0.3 1 1123 112 112 HIS CA C 59.005 0.3 1 1124 112 112 HIS CB C 30.883 0.3 1 1125 112 112 HIS CD2 C 131.080 0.3 1 1126 112 112 HIS N N 121.634 0.3 1 1127 113 113 GLN H H 7.983 0.020 1 1128 113 113 GLN HA H 3.727 0.020 1 1129 113 113 GLN HB2 H 2.105 0.020 1 1130 113 113 GLN HB3 H 2.105 0.020 1 1131 113 113 GLN HG2 H 2.465 0.020 2 1132 113 113 GLN HG3 H 2.361 0.020 2 1133 113 113 GLN HE21 H 7.517 0.020 1 1134 113 113 GLN HE22 H 6.837 0.020 1 1135 113 113 GLN C C 177.673 0.3 1 1136 113 113 GLN CA C 58.305 0.3 1 1137 113 113 GLN CB C 28.438 0.3 1 1138 113 113 GLN CG C 34.035 0.3 1 1139 113 113 GLN N N 119.237 0.3 1 1140 113 113 GLN NE2 N 112.325 0.3 1 1141 114 114 ASN H H 8.261 0.020 1 1142 114 114 ASN HA H 4.645 0.020 1 1143 114 114 ASN HB2 H 3.078 0.020 2 1144 114 114 ASN HB3 H 2.698 0.020 2 1145 114 114 ASN HD21 H 7.237 0.020 1 1146 114 114 ASN HD22 H 6.737 0.020 1 1147 114 114 ASN C C 176.887 0.3 1 1148 114 114 ASN CA C 52.581 0.3 1 1149 114 114 ASN CB C 38.208 0.3 1 1150 114 114 ASN N N 114.651 0.3 1 1151 114 114 ASN ND2 N 108.739 0.3 1 1152 115 115 GLY H H 7.218 0.020 1 1153 115 115 GLY HA2 H 4.287 0.020 2 1154 115 115 GLY HA3 H 3.865 0.020 2 1155 115 115 GLY C C 175.198 0.3 1 1156 115 115 GLY CA C 45.436 0.3 1 1157 115 115 GLY N N 107.726 0.3 1 1158 116 116 LEU H H 8.668 0.020 1 1159 116 116 LEU HA H 4.142 0.020 1 1160 116 116 LEU HB2 H 1.690 0.020 1 1161 116 116 LEU HB3 H 1.690 0.020 1 1162 116 116 LEU HG H 1.400 0.020 1 1163 116 116 LEU HD1 H 0.905 0.020 2 1164 116 116 LEU HD2 H 0.864 0.020 2 1165 116 116 LEU C C 178.481 0.3 1 1166 116 116 LEU CA C 57.657 0.3 1 1167 116 116 LEU CB C 41.619 0.3 1 1168 116 116 LEU CG C 27.351 0.3 1 1169 116 116 LEU CD1 C 22.942 0.3 1 1170 116 116 LEU CD2 C 24.593 0.3 1 1171 116 116 LEU N N 125.493 0.3 1 1172 117 117 LEU H H 7.846 0.020 1 1173 117 117 LEU HA H 3.813 0.020 1 1174 117 117 LEU HB2 H 1.864 0.020 2 1175 117 117 LEU HB3 H 1.078 0.020 2 1176 117 117 LEU HG H 1.545 0.020 1 1177 117 117 LEU HD1 H 0.894 0.020 2 1178 117 117 LEU HD2 H 0.583 0.020 2 1179 117 117 LEU C C 177.696 0.3 1 1180 117 117 LEU CA C 57.958 0.3 1 1181 117 117 LEU CB C 40.999 0.3 1 1182 117 117 LEU CG C 26.912 0.3 1 1183 117 117 LEU CD1 C 23.682 0.3 1 1184 117 117 LEU CD2 C 25.497 0.3 1 1185 117 117 LEU N N 119.032 0.3 1 1186 118 118 GLN H H 8.228 0.020 1 1187 118 118 GLN HA H 3.850 0.020 1 1188 118 118 GLN HB2 H 1.971 0.020 1 1189 118 118 GLN HB3 H 1.971 0.020 1 1190 118 118 GLN HG2 H 2.384 0.020 2 1191 118 118 GLN HG3 H 2.296 0.020 2 1192 118 118 GLN HE21 H 7.609 0.020 1 1193 118 118 GLN HE22 H 6.789 0.020 1 1194 118 118 GLN C C 178.220 0.3 1 1195 118 118 GLN CA C 59.195 0.3 1 1196 118 118 GLN CB C 27.792 0.3 1 1197 118 118 GLN CG C 33.838 0.3 1 1198 118 118 GLN N N 116.792 0.3 1 1199 118 118 GLN NE2 N 112.948 0.3 1 1200 119 119 LYS H H 7.297 0.020 1 1201 119 119 LYS HA H 4.002 0.020 1 1202 119 119 LYS HB2 H 1.990 0.020 2 1203 119 119 LYS HB3 H 1.912 0.020 2 1204 119 119 LYS HG2 H 1.491 0.020 2 1205 119 119 LYS HG3 H 1.372 0.020 2 1206 119 119 LYS HD2 H 1.597 0.020 1 1207 119 119 LYS HD3 H 1.597 0.020 1 1208 119 119 LYS HE2 H 2.888 0.020 1 1209 119 119 LYS HE3 H 2.888 0.020 1 1210 119 119 LYS C C 179.504 0.3 1 1211 119 119 LYS CA C 59.299 0.3 1 1212 119 119 LYS CB C 31.874 0.3 1 1213 119 119 LYS CG C 25.099 0.3 1 1214 119 119 LYS CD C 29.172 0.3 1 1215 119 119 LYS CE C 41.987 0.3 1 1216 119 119 LYS N N 119.640 0.3 1 1217 120 120 LEU H H 8.276 0.020 1 1218 120 120 LEU HA H 4.130 0.020 1 1219 120 120 LEU HB2 H 1.870 0.020 2 1220 120 120 LEU HB3 H 1.243 0.020 2 1221 120 120 LEU HD1 H 0.855 0.020 2 1222 120 120 LEU HD2 H 0.708 0.020 2 1223 120 120 LEU C C 179.385 0.3 1 1224 120 120 LEU CA C 57.206 0.3 1 1225 120 120 LEU CB C 42.495 0.3 1 1226 120 120 LEU CD1 C 22.231 0.3 1 1227 120 120 LEU CD2 C 25.875 0.3 1 1228 120 120 LEU N N 119.360 0.3 1 1229 121 121 LEU H H 7.965 0.020 1 1230 121 121 LEU HA H 3.819 0.020 1 1231 121 121 LEU HB2 H 1.837 0.020 2 1232 121 121 LEU HB3 H 1.434 0.020 2 1233 121 121 LEU HG H 1.710 0.020 1 1234 121 121 LEU HD1 H 0.802 0.020 2 1235 121 121 LEU HD2 H 0.755 0.020 2 1236 121 121 LEU CA C 56.483 0.3 1 1237 121 121 LEU CB C 42.573 0.3 1 1238 121 121 LEU CG C 27.170 0.3 1 1239 121 121 LEU CD1 C 26.152 0.3 1 1240 121 121 LEU CD2 C 23.914 0.3 1 1241 121 121 LEU N N 117.759 0.3 1 1242 122 122 GLN H H 7.483 0.020 1 1243 122 122 GLN HA H 4.175 0.020 1 1244 122 122 GLN HB2 H 2.093 0.020 1 1245 122 122 GLN HB3 H 2.093 0.020 1 1246 122 122 GLN HG2 H 2.423 0.020 1 1247 122 122 GLN HG3 H 2.423 0.020 1 1248 122 122 GLN HE21 H 7.480 0.020 1 1249 122 122 GLN HE22 H 6.791 0.020 1 1250 122 122 GLN C C 175.626 0.3 1 1251 122 122 GLN CA C 56.300 0.3 1 1252 122 122 GLN CB C 28.925 0.3 1 1253 122 122 GLN CG C 34.083 0.3 1 1254 122 122 GLN N N 118.195 0.3 1 1255 122 122 GLN NE2 N 112.329 0.3 1 1256 123 123 ASP H H 8.048 0.020 1 1257 123 123 ASP HA H 4.581 0.020 1 1258 123 123 ASP HB2 H 2.712 0.020 2 1259 123 123 ASP HB3 H 2.531 0.020 2 1260 123 123 ASP C C 175.198 0.3 1 1261 123 123 ASP CA C 54.481 0.3 1 1262 123 123 ASP CB C 41.245 0.3 1 1263 123 123 ASP N N 122.775 0.3 1 1264 124 124 ASP H H 7.978 0.020 1 1265 124 124 ASP HA H 4.280 0.020 1 1266 124 124 ASP HB2 H 2.558 0.020 2 1267 124 124 ASP HB3 H 2.479 0.020 2 1268 124 124 ASP CA C 55.906 0.3 1 1269 124 124 ASP CB C 42.382 0.3 1 1270 124 124 ASP N N 126.298 0.3 1 stop_ save_