data_11009 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE LSM DOMAIN OF Dm EDC3 (ENHANCER OF DECAPPING 3) ; _BMRB_accession_number 11009 _BMRB_flat_file_name bmr11009.str _Entry_type original _Submission_date 2007-09-20 _Accession_date 2007-09-20 _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 Truffault V. . . 2 Coles M. . . 3 Tritschler F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 499 "13C chemical shifts" 385 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-25 original author . stop_ _Original_release_date 2008-06-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'A divergent Sm fold in EDC3 proteins mediates DCP1 binding and P-body targeting' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17923697 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tritschler F. . . 2 Eulalio A. . . 3 Truffault V. . . 4 Hartmann M. D. . 5 Helms S. . . 6 Schmidt S. . . 7 Coles M. . . 8 Izaurralde E. . . 9 Weichenrieder O. . . stop_ _Journal_abbreviation 'Mol. Cell. Biol.' _Journal_volume 27 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8600 _Page_last 8611 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dm LSm16 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dm EDC3' $Dm_EDC3 stop_ _System_molecular_weight 11104.973 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dm_EDC3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Dm_EDC3 _Molecular_mass 11104.973 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GAMGPTDQDWIGCAVSIACD EVLGVFQGLIKQISAEEITI VRAFRNGVPLRKQNAEVVLK CTDIRSIDLIEPAKQDLDGH TAPPPVVNKPTPVKLPHFSN ILG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 ALA 3 1 MET 4 2 GLY 5 3 PRO 6 4 THR 7 5 ASP 8 6 GLN 9 7 ASP 10 8 TRP 11 9 ILE 12 10 GLY 13 11 CYS 14 12 ALA 15 13 VAL 16 14 SER 17 15 ILE 18 16 ALA 19 17 CYS 20 18 ASP 21 19 GLU 22 20 VAL 23 21 LEU 24 22 GLY 25 23 VAL 26 24 PHE 27 25 GLN 28 26 GLY 29 27 LEU 30 28 ILE 31 29 LYS 32 30 GLN 33 31 ILE 34 32 SER 35 33 ALA 36 34 GLU 37 35 GLU 38 36 ILE 39 37 THR 40 38 ILE 41 39 VAL 42 40 ARG 43 41 ALA 44 42 PHE 45 43 ARG 46 44 ASN 47 45 GLY 48 46 VAL 49 47 PRO 50 48 LEU 51 49 ARG 52 50 LYS 53 51 GLN 54 52 ASN 55 53 ALA 56 54 GLU 57 55 VAL 58 56 VAL 59 57 LEU 60 58 LYS 61 59 CYS 62 60 THR 63 61 ASP 64 62 ILE 65 63 ARG 66 64 SER 67 65 ILE 68 66 ASP 69 67 LEU 70 68 ILE 71 69 GLU 72 70 PRO 73 71 ALA 74 72 LYS 75 73 GLN 76 74 ASP 77 75 LEU 78 76 ASP 79 77 GLY 80 78 HIS 81 79 THR 82 80 ALA 83 81 PRO 84 82 PRO 85 83 PRO 86 84 VAL 87 85 VAL 88 86 ASN 89 87 LYS 90 88 PRO 91 89 THR 92 90 PRO 93 91 VAL 94 92 LYS 95 93 LEU 96 94 PRO 97 95 HIS 98 96 PHE 99 97 SER 100 98 ASN 101 99 ILE 102 100 LEU 103 101 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-19 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 PDB 2RM4 "Solution Structure Of The Lsm Domain Of Dm Edc3 (Enhancer Of Decapping 3)" 100.00 103 100.00 100.00 1.42e-67 GB AAF49329 "enhancer of decapping 3 [Drosophila melanogaster]" 98.06 680 100.00 100.00 1.09e-62 GB ACU33955 "LD04327p [Drosophila melanogaster]" 98.06 680 100.00 100.00 1.09e-62 GB EDV51955 "uncharacterized protein Dere_GG15804 [Drosophila erecta]" 98.06 669 98.02 99.01 6.55e-62 GB EDW41894 "GM24326 [Drosophila sechellia]" 98.06 676 97.03 98.02 5.61e-61 GB EDW94709 "uncharacterized protein Dyak_GE22142 [Drosophila yakuba]" 98.06 674 98.02 99.01 7.49e-62 REF NP_648992 "enhancer of decapping 3 [Drosophila melanogaster]" 98.06 680 100.00 100.00 1.09e-62 REF XP_001972929 "GG15804 [Drosophila erecta]" 98.06 669 98.02 99.01 6.55e-62 REF XP_002030908 "GM24326 [Drosophila sechellia]" 98.06 676 97.03 98.02 5.61e-61 REF XP_002085281 "GD12399 [Drosophila simulans]" 98.06 676 97.03 98.02 4.30e-61 REF XP_002094997 "GE22142 [Drosophila yakuba]" 98.06 674 98.02 99.01 7.49e-62 SP Q9VVI2 "RecName: Full=Enhancer of mRNA-decapping protein 3" 98.06 680 100.00 100.00 1.09e-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 $Dm_EDC3 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Dm_EDC3 'recombinant technology' . ESCHERICHIA COLI 'BL21 (DE3) ROSETTA II' PETM60 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 $Dm_EDC3 1.2 mM '[U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dm_EDC3 0.8 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Pasta _Saveframe_category software _Name PASTA _Version V0.1 loop_ _Vendor _Address _Electronic_address 'Leutner et al' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.4a loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_CCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-COSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CNH-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_NNH-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH-NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.1 . 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 '3D CBCA(CO)NH' '3D CCH-COSY' '3D CCH-TOCSY' '3D HNCO' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Dm EDC3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 1 GLY HA2 H 3.77 0.02 2 2 -1 1 GLY HA3 H 3.13 0.02 2 3 -1 1 GLY CA C 43.49 0.05 1 4 0 2 ALA HA H 4.28 0.02 1 5 0 2 ALA HB H 1.31 0.02 1 6 0 2 ALA C C 177.57 0.05 1 7 0 2 ALA CA C 52.64 0.05 1 8 0 2 ALA CB C 19.38 0.05 1 9 1 3 MET H H 8.42 0.02 1 10 1 3 MET HA H 4.40 0.02 1 11 1 3 MET HB2 H 1.96 0.02 2 12 1 3 MET HB3 H 1.86 0.02 2 13 1 3 MET HG2 H 2.41 0.02 2 14 1 3 MET HG3 H 2.36 0.02 2 15 1 3 MET C C 176.15 0.05 1 16 1 3 MET CA C 55.26 0.05 1 17 1 3 MET CB C 32.67 0.05 1 18 1 3 MET CG C 31.98 0.05 1 19 1 3 MET N N 118.85 0.05 1 20 2 4 GLY H H 8.19 0.02 1 21 2 4 GLY HA2 H 4.08 0.02 2 22 2 4 GLY HA3 H 3.98 0.02 2 23 2 4 GLY C C 171.92 0.05 1 24 2 4 GLY CA C 44.52 0.05 1 25 2 4 GLY N N 110.24 0.05 1 26 3 5 PRO HA H 4.37 0.02 1 27 3 5 PRO HG3 H 1.88 0.02 2 28 3 5 PRO HD2 H 3.54 0.02 2 29 3 5 PRO HD3 H 3.49 0.02 2 30 3 5 PRO CA C 63.47 0.05 1 31 3 5 PRO CB C 32.07 0.05 1 32 3 5 PRO CG C 27.13 0.05 1 33 3 5 PRO CD C 49.63 0.05 1 34 4 6 THR H H 8.08 0.02 1 35 4 6 THR HA H 4.15 0.02 1 36 4 6 THR HB H 4.12 0.02 1 37 4 6 THR HG2 H 1.00 0.02 1 38 4 6 THR C C 174.21 0.05 1 39 4 6 THR CA C 61.15 0.05 1 40 4 6 THR CB C 70.06 0.05 1 41 4 6 THR CG2 C 21.49 0.05 1 42 4 6 THR N N 111.92 0.05 1 43 5 7 ASP H H 7.86 0.02 1 44 5 7 ASP HA H 4.36 0.02 1 45 5 7 ASP HB2 H 2.53 0.02 1 46 5 7 ASP HB3 H 2.53 0.02 1 47 5 7 ASP C C 176.36 0.05 1 48 5 7 ASP CA C 54.90 0.05 1 49 5 7 ASP CB C 40.95 0.05 1 50 5 7 ASP N N 122.08 0.05 1 51 6 8 GLN H H 8.10 0.02 1 52 6 8 GLN HA H 3.98 0.02 1 53 6 8 GLN HB2 H 1.81 0.02 1 54 6 8 GLN HB3 H 1.98 0.02 1 55 6 8 GLN HG2 H 2.15 0.02 1 56 6 8 GLN HG3 H 2.15 0.02 1 57 6 8 GLN HE21 H 6.79 0.02 2 58 6 8 GLN HE22 H 7.33 0.02 2 59 6 8 GLN C C 176.46 0.05 1 60 6 8 GLN CA C 56.58 0.05 1 61 6 8 GLN CB C 28.72 0.05 1 62 6 8 GLN CG C 33.57 0.05 1 63 6 8 GLN N N 118.60 0.05 1 64 6 8 GLN NE2 N 112.73 0.05 1 65 7 9 ASP H H 8.35 0.02 1 66 7 9 ASP HA H 4.44 0.02 1 67 7 9 ASP HB2 H 2.53 0.02 1 68 7 9 ASP HB3 H 2.53 0.02 1 69 7 9 ASP C C 176.58 0.05 1 70 7 9 ASP CA C 55.11 0.05 1 71 7 9 ASP CB C 40.25 0.05 1 72 7 9 ASP N N 120.64 0.05 1 73 8 10 TRP H H 8.03 0.02 1 74 8 10 TRP HA H 4.65 0.02 1 75 8 10 TRP HB2 H 3.01 0.02 1 76 8 10 TRP HB3 H 3.35 0.02 1 77 8 10 TRP HD1 H 7.20 0.02 1 78 8 10 TRP HE1 H 9.95 0.02 1 79 8 10 TRP HE3 H 7.26 0.02 1 80 8 10 TRP HZ2 H 7.37 0.02 1 81 8 10 TRP HZ3 H 6.74 0.02 1 82 8 10 TRP HH2 H 7.07 0.02 1 83 8 10 TRP C C 177.01 0.05 1 84 8 10 TRP CA C 57.99 0.05 1 85 8 10 TRP CB C 29.86 0.05 1 86 8 10 TRP N N 119.39 0.05 1 87 8 10 TRP NE1 N 128.75 0.05 1 88 9 11 ILE H H 7.53 0.02 1 89 9 11 ILE HA H 3.40 0.02 1 90 9 11 ILE HB H 1.94 0.02 1 91 9 11 ILE HG12 H 1.21 0.02 1 92 9 11 ILE HG13 H 1.59 0.02 1 93 9 11 ILE HG2 H 0.88 0.02 1 94 9 11 ILE HD1 H 0.86 0.02 1 95 9 11 ILE C C 177.56 0.05 1 96 9 11 ILE CA C 63.46 0.05 1 97 9 11 ILE CB C 35.91 0.05 1 98 9 11 ILE CG1 C 28.27 0.05 1 99 9 11 ILE CG2 C 17.30 0.05 1 100 9 11 ILE CD1 C 11.87 0.05 1 101 9 11 ILE N N 119.33 0.05 1 102 10 12 GLY H H 9.09 0.02 1 103 10 12 GLY HA2 H 4.35 0.02 1 104 10 12 GLY HA3 H 3.54 0.02 1 105 10 12 GLY C C 174.30 0.05 1 106 10 12 GLY CA C 44.90 0.05 1 107 10 12 GLY N N 115.29 0.05 1 108 11 13 CYS H H 8.04 0.02 1 109 11 13 CYS HA H 4.35 0.02 1 110 11 13 CYS HB2 H 2.67 0.02 1 111 11 13 CYS HB3 H 3.04 0.02 1 112 11 13 CYS C C 173.60 0.05 1 113 11 13 CYS CA C 60.19 0.05 1 114 11 13 CYS CB C 28.37 0.05 1 115 11 13 CYS N N 118.01 0.05 1 116 12 14 ALA H H 8.60 0.02 1 117 12 14 ALA HA H 5.09 0.02 1 118 12 14 ALA HB H 1.27 0.02 1 119 12 14 ALA C C 177.22 0.05 1 120 12 14 ALA CA C 51.31 0.05 1 121 12 14 ALA CB C 19.09 0.05 1 122 12 14 ALA N N 126.20 0.05 1 123 13 15 VAL H H 8.92 0.02 1 124 13 15 VAL HA H 5.27 0.02 1 125 13 15 VAL HB H 1.96 0.02 1 126 13 15 VAL HG1 H 0.84 0.02 1 127 13 15 VAL HG2 H 0.73 0.02 1 128 13 15 VAL C C 173.97 0.05 1 129 13 15 VAL CA C 58.91 0.05 1 130 13 15 VAL CB C 36.84 0.05 1 131 13 15 VAL CG1 C 22.19 0.05 1 132 13 15 VAL CG2 C 18.25 0.05 1 133 13 15 VAL N N 115.37 0.05 1 134 14 16 SER H H 8.78 0.02 1 135 14 16 SER HA H 5.29 0.02 1 136 14 16 SER HB2 H 3.52 0.02 1 137 14 16 SER HB3 H 3.71 0.02 1 138 14 16 SER C C 174.73 0.05 1 139 14 16 SER CA C 56.35 0.05 1 140 14 16 SER CB C 64.00 0.05 1 141 14 16 SER N N 114.48 0.05 1 142 15 17 ILE H H 9.87 0.02 1 143 15 17 ILE HA H 4.77 0.02 1 144 15 17 ILE HB H 1.66 0.02 1 145 15 17 ILE HG12 H 1.40 0.02 1 146 15 17 ILE HG13 H 0.77 0.02 1 147 15 17 ILE HG2 H 0.84 0.02 1 148 15 17 ILE HD1 H 0.60 0.02 1 149 15 17 ILE C C 173.94 0.05 1 150 15 17 ILE CA C 60.41 0.05 1 151 15 17 ILE CB C 41.30 0.05 1 152 15 17 ILE CG1 C 27.88 0.05 1 153 15 17 ILE CG2 C 19.37 0.05 1 154 15 17 ILE CD1 C 14.67 0.05 1 155 15 17 ILE N N 129.68 0.05 1 156 16 18 ALA H H 8.71 0.02 1 157 16 18 ALA HA H 4.90 0.02 1 158 16 18 ALA HB H 1.42 0.02 1 159 16 18 ALA C C 176.87 0.05 1 160 16 18 ALA CA C 51.78 0.05 1 161 16 18 ALA CB C 19.70 0.05 1 162 16 18 ALA N N 130.13 0.05 1 163 17 19 CYS H H 8.12 0.02 1 164 17 19 CYS HA H 5.05 0.02 1 165 17 19 CYS HB2 H 3.50 0.02 1 166 17 19 CYS HB3 H 3.27 0.02 1 167 17 19 CYS C C 173.54 0.05 1 168 17 19 CYS CA C 57.88 0.05 1 169 17 19 CYS CB C 30.40 0.05 1 170 17 19 CYS N N 122.48 0.05 1 171 18 20 ASP H H 8.37 0.02 1 172 18 20 ASP HA H 4.47 0.02 1 173 18 20 ASP HB2 H 2.84 0.02 2 174 18 20 ASP HB3 H 2.78 0.02 2 175 18 20 ASP C C 176.18 0.05 1 176 18 20 ASP CA C 54.81 0.05 1 177 18 20 ASP CB C 41.35 0.05 1 178 18 20 ASP N N 119.85 0.05 1 179 19 21 GLU H H 8.77 0.02 1 180 19 21 GLU HA H 3.93 0.02 1 181 19 21 GLU HB2 H 2.01 0.02 1 182 19 21 GLU HB3 H 2.01 0.02 1 183 19 21 GLU HG2 H 2.26 0.02 1 184 19 21 GLU HG3 H 2.26 0.02 1 185 19 21 GLU C C 177.41 0.05 1 186 19 21 GLU CA C 59.45 0.05 1 187 19 21 GLU CB C 29.31 0.05 1 188 19 21 GLU CG C 36.29 0.05 1 189 19 21 GLU N N 119.98 0.05 1 190 20 22 VAL H H 7.93 0.02 1 191 20 22 VAL HA H 3.76 0.02 1 192 20 22 VAL HB H 2.11 0.02 1 193 20 22 VAL HG1 H 0.92 0.02 1 194 20 22 VAL HG2 H 0.92 0.02 1 195 20 22 VAL C C 177.26 0.05 1 196 20 22 VAL CA C 64.73 0.05 1 197 20 22 VAL CB C 31.51 0.05 1 198 20 22 VAL CG1 C 21.03 0.05 1 199 20 22 VAL CG2 C 21.03 0.05 1 200 20 22 VAL N N 118.11 0.05 1 201 21 23 LEU H H 8.06 0.02 1 202 21 23 LEU HA H 4.28 0.02 1 203 21 23 LEU HB2 H 1.89 0.02 1 204 21 23 LEU HB3 H 1.62 0.02 1 205 21 23 LEU HG H 1.72 0.02 1 206 21 23 LEU HD1 H 1.00 0.02 1 207 21 23 LEU HD2 H 0.94 0.02 1 208 21 23 LEU C C 177.47 0.05 1 209 21 23 LEU CA C 57.17 0.05 1 210 21 23 LEU CB C 43.34 0.05 1 211 21 23 LEU CG C 27.57 0.05 1 212 21 23 LEU CD1 C 24.92 0.05 1 213 21 23 LEU CD2 C 23.39 0.05 1 214 21 23 LEU N N 122.61 0.05 1 215 22 24 GLY H H 8.15 0.02 1 216 22 24 GLY HA2 H 3.60 0.02 1 217 22 24 GLY HA3 H 4.17 0.02 1 218 22 24 GLY C C 171.90 0.05 1 219 22 24 GLY CA C 44.41 0.05 1 220 22 24 GLY N N 105.71 0.05 1 221 23 25 VAL H H 7.66 0.02 1 222 23 25 VAL HA H 4.90 0.02 1 223 23 25 VAL HB H 1.87 0.02 1 224 23 25 VAL HG1 H 0.78 0.02 1 225 23 25 VAL HG2 H 0.89 0.02 1 226 23 25 VAL C C 175.79 0.05 1 227 23 25 VAL CA C 60.41 0.05 1 228 23 25 VAL CB C 33.71 0.05 1 229 23 25 VAL CG1 C 20.86 0.05 1 230 23 25 VAL CG2 C 20.69 0.05 1 231 23 25 VAL N N 118.22 0.05 1 232 24 26 PHE H H 9.56 0.02 1 233 24 26 PHE HA H 5.65 0.02 1 234 24 26 PHE HB2 H 2.76 0.02 2 235 24 26 PHE HB3 H 2.69 0.02 2 236 24 26 PHE HD1 H 7.03 0.02 1 237 24 26 PHE HD2 H 7.03 0.02 1 238 24 26 PHE HE1 H 7.11 0.02 1 239 24 26 PHE HE2 H 7.11 0.02 1 240 24 26 PHE C C 175.39 0.05 1 241 24 26 PHE CA C 56.05 0.05 1 242 24 26 PHE CB C 43.31 0.05 1 243 24 26 PHE N N 126.33 0.05 1 244 25 27 GLN H H 8.64 0.02 1 245 25 27 GLN HA H 5.70 0.02 1 246 25 27 GLN HB2 H 1.92 0.02 1 247 25 27 GLN HB3 H 1.92 0.02 1 248 25 27 GLN HG2 H 2.28 0.02 1 249 25 27 GLN HG3 H 2.28 0.02 1 250 25 27 GLN HE21 H 7.18 0.02 1 251 25 27 GLN HE22 H 6.56 0.02 1 252 25 27 GLN C C 175.06 0.05 1 253 25 27 GLN CA C 54.22 0.05 1 254 25 27 GLN CB C 32.35 0.05 1 255 25 27 GLN CG C 34.42 0.05 1 256 25 27 GLN N N 119.37 0.05 1 257 25 27 GLN NE2 N 111.27 0.05 1 258 26 28 GLY H H 8.26 0.02 1 259 26 28 GLY HA2 H 4.00 0.02 1 260 26 28 GLY HA3 H 4.32 0.02 1 261 26 28 GLY C C 170.38 0.05 1 262 26 28 GLY CA C 45.95 0.05 1 263 26 28 GLY N N 106.44 0.05 1 264 27 29 LEU H H 8.62 0.02 1 265 27 29 LEU HA H 5.16 0.02 1 266 27 29 LEU HB3 H 1.46 0.02 2 267 27 29 LEU HG H 1.48 0.02 1 268 27 29 LEU HD1 H 0.73 0.02 2 269 27 29 LEU HD2 H 0.80 0.02 2 270 27 29 LEU C C 177.83 0.05 1 271 27 29 LEU CA C 52.75 0.05 1 272 27 29 LEU CB C 43.84 0.05 1 273 27 29 LEU CG C 27.20 0.05 1 274 27 29 LEU CD1 C 23.60 0.05 2 275 27 29 LEU CD2 C 25.27 0.05 2 276 27 29 LEU N N 119.93 0.05 1 277 28 30 ILE H H 8.47 0.02 1 278 28 30 ILE HA H 3.95 0.02 1 279 28 30 ILE HB H 2.33 0.02 1 280 28 30 ILE HG12 H 1.86 0.02 1 281 28 30 ILE HG13 H 0.88 0.02 1 282 28 30 ILE HG2 H 0.74 0.02 1 283 28 30 ILE HD1 H 0.86 0.02 1 284 28 30 ILE C C 176.15 0.05 1 285 28 30 ILE CA C 63.60 0.05 1 286 28 30 ILE CB C 36.80 0.05 1 287 28 30 ILE CG1 C 28.57 0.05 1 288 28 30 ILE CG2 C 18.10 0.05 1 289 28 30 ILE CD1 C 13.84 0.05 1 290 28 30 ILE N N 121.31 0.05 1 291 29 31 LYS H H 9.36 0.02 1 292 29 31 LYS HA H 4.45 0.02 1 293 29 31 LYS HB2 H 1.69 0.02 2 294 29 31 LYS HB3 H 1.39 0.02 2 295 29 31 LYS HG2 H 1.40 0.02 2 296 29 31 LYS HG3 H 1.22 0.02 2 297 29 31 LYS HD2 H 1.56 0.02 2 298 29 31 LYS HD3 H 1.39 0.02 2 299 29 31 LYS HE2 H 2.87 0.02 2 300 29 31 LYS HE3 H 2.83 0.02 2 301 29 31 LYS C C 174.71 0.05 1 302 29 31 LYS CA C 56.53 0.05 1 303 29 31 LYS CB C 35.55 0.05 1 304 29 31 LYS CG C 25.07 0.05 1 305 29 31 LYS CD C 29.62 0.05 1 306 29 31 LYS CE C 41.89 0.05 1 307 29 31 LYS N N 131.59 0.05 1 308 30 32 GLN H H 7.68 0.02 1 309 30 32 GLN HA H 4.51 0.02 1 310 30 32 GLN HB2 H 1.90 0.02 1 311 30 32 GLN HB3 H 1.90 0.02 1 312 30 32 GLN HG2 H 2.27 0.02 1 313 30 32 GLN HG3 H 2.27 0.02 1 314 30 32 GLN HE21 H 7.34 0.02 1 315 30 32 GLN HE22 H 6.65 0.02 1 316 30 32 GLN C C 172.44 0.05 1 317 30 32 GLN CA C 54.97 0.05 1 318 30 32 GLN CB C 32.15 0.05 1 319 30 32 GLN CG C 33.56 0.05 1 320 30 32 GLN N N 116.51 0.05 1 321 30 32 GLN NE2 N 110.48 0.05 1 322 31 33 ILE H H 8.71 0.02 1 323 31 33 ILE HA H 4.59 0.02 1 324 31 33 ILE HB H 1.55 0.02 1 325 31 33 ILE HG12 H 1.41 0.02 2 326 31 33 ILE HG13 H 0.83 0.02 2 327 31 33 ILE HG2 H 0.75 0.02 1 328 31 33 ILE HD1 H 0.65 0.02 1 329 31 33 ILE C C 172.83 0.05 1 330 31 33 ILE CA C 61.10 0.05 1 331 31 33 ILE CB C 41.54 0.05 1 332 31 33 ILE CG1 C 28.35 0.05 1 333 31 33 ILE CG2 C 16.19 0.05 1 334 31 33 ILE CD1 C 14.70 0.05 1 335 31 33 ILE N N 122.75 0.05 1 336 32 34 SER H H 8.62 0.02 1 337 32 34 SER HA H 4.72 0.02 1 338 32 34 SER HB2 H 4.27 0.02 1 339 32 34 SER HB3 H 3.89 0.02 1 340 32 34 SER C C 172.75 0.05 1 341 32 34 SER CA C 55.72 0.05 1 342 32 34 SER CB C 66.89 0.05 1 343 32 34 SER N N 123.55 0.05 1 344 33 35 ALA H H 8.50 0.02 1 345 33 35 ALA HA H 4.02 0.02 1 346 33 35 ALA HB H 1.37 0.02 1 347 33 35 ALA C C 178.55 0.05 1 348 33 35 ALA CA C 54.43 0.05 1 349 33 35 ALA CB C 18.23 0.05 1 350 33 35 ALA N N 119.04 0.05 1 351 34 36 GLU H H 8.00 0.02 1 352 34 36 GLU HA H 4.32 0.02 1 353 34 36 GLU HB2 H 1.99 0.02 2 354 34 36 GLU HB3 H 1.86 0.02 2 355 34 36 GLU HG2 H 2.19 0.02 2 356 34 36 GLU HG3 H 2.13 0.02 2 357 34 36 GLU C C 177.57 0.05 1 358 34 36 GLU CA C 57.19 0.05 1 359 34 36 GLU CB C 32.11 0.05 1 360 34 36 GLU CG C 36.33 0.05 1 361 34 36 GLU N N 112.24 0.05 1 362 35 37 GLU H H 7.77 0.02 1 363 35 37 GLU HA H 5.16 0.02 1 364 35 37 GLU HB2 H 1.59 0.02 1 365 35 37 GLU HB3 H 1.85 0.02 1 366 35 37 GLU HG2 H 1.89 0.02 1 367 35 37 GLU HG3 H 1.89 0.02 1 368 35 37 GLU C C 173.60 0.05 1 369 35 37 GLU CA C 55.22 0.05 1 370 35 37 GLU CB C 33.68 0.05 1 371 35 37 GLU CG C 35.38 0.05 1 372 35 37 GLU N N 119.73 0.05 1 373 36 38 ILE H H 8.98 0.02 1 374 36 38 ILE HA H 4.53 0.02 1 375 36 38 ILE HB H 1.45 0.02 1 376 36 38 ILE HG12 H 1.56 0.02 2 377 36 38 ILE HG13 H 0.93 0.02 2 378 36 38 ILE HG2 H 0.72 0.02 1 379 36 38 ILE HD1 H 0.61 0.02 1 380 36 38 ILE C C 173.72 0.05 1 381 36 38 ILE CA C 59.87 0.05 1 382 36 38 ILE CB C 41.66 0.05 1 383 36 38 ILE CG1 C 28.18 0.05 1 384 36 38 ILE CG2 C 17.24 0.05 1 385 36 38 ILE CD1 C 13.68 0.05 1 386 36 38 ILE N N 121.16 0.05 1 387 37 39 THR H H 8.63 0.02 1 388 37 39 THR HA H 5.23 0.02 1 389 37 39 THR HB H 3.82 0.02 1 390 37 39 THR HG2 H 0.96 0.02 1 391 37 39 THR C C 174.77 0.05 1 392 37 39 THR CA C 61.44 0.05 1 393 37 39 THR CB C 69.72 0.05 1 394 37 39 THR CG2 C 21.35 0.05 1 395 37 39 THR N N 121.94 0.05 1 396 38 40 ILE H H 9.15 0.02 1 397 38 40 ILE HA H 5.44 0.02 1 398 38 40 ILE HB H 1.62 0.02 1 399 38 40 ILE HG12 H 1.41 0.02 2 400 38 40 ILE HG13 H 0.89 0.02 2 401 38 40 ILE HG2 H 0.56 0.02 1 402 38 40 ILE HD1 H 0.56 0.02 1 403 38 40 ILE C C 174.14 0.05 1 404 38 40 ILE CA C 58.44 0.05 1 405 38 40 ILE CB C 41.64 0.05 1 406 38 40 ILE CG1 C 25.98 0.05 1 407 38 40 ILE CG2 C 17.58 0.05 1 408 38 40 ILE CD1 C 13.39 0.05 1 409 38 40 ILE N N 122.03 0.05 1 410 39 41 VAL H H 8.85 0.02 1 411 39 41 VAL HA H 5.06 0.02 1 412 39 41 VAL HB H 2.29 0.02 1 413 39 41 VAL HG1 H 0.87 0.02 1 414 39 41 VAL HG2 H 0.85 0.02 1 415 39 41 VAL C C 175.25 0.05 1 416 39 41 VAL CA C 59.04 0.05 1 417 39 41 VAL CB C 34.87 0.05 1 418 39 41 VAL CG1 C 22.62 0.05 1 419 39 41 VAL CG2 C 18.74 0.05 1 420 39 41 VAL N N 113.07 0.05 1 421 40 42 ARG H H 8.44 0.02 1 422 40 42 ARG HA H 3.82 0.02 1 423 40 42 ARG HG2 H 1.66 0.02 1 424 40 42 ARG HG3 H 1.66 0.02 1 425 40 42 ARG HD2 H 3.17 0.02 1 426 40 42 ARG HD3 H 3.17 0.02 1 427 40 42 ARG C C 176.20 0.05 1 428 40 42 ARG CA C 56.72 0.05 1 429 40 42 ARG CB C 28.05 0.05 1 430 40 42 ARG CG C 28.00 0.05 1 431 40 42 ARG CD C 44.09 0.05 1 432 40 42 ARG N N 120.22 0.05 1 433 41 43 ALA H H 8.17 0.02 1 434 41 43 ALA HA H 5.26 0.02 1 435 41 43 ALA HB H 1.27 0.02 1 436 41 43 ALA C C 178.04 0.05 1 437 41 43 ALA CA C 52.85 0.05 1 438 41 43 ALA CB C 21.63 0.05 1 439 41 43 ALA N N 116.89 0.05 1 440 42 44 PHE H H 9.46 0.02 1 441 42 44 PHE HA H 5.02 0.02 1 442 42 44 PHE HB2 H 3.01 0.02 1 443 42 44 PHE HB3 H 2.36 0.02 1 444 42 44 PHE HD1 H 7.02 0.02 1 445 42 44 PHE HD2 H 7.02 0.02 1 446 42 44 PHE HE1 H 7.24 0.02 1 447 42 44 PHE HE2 H 7.24 0.02 1 448 42 44 PHE C C 174.92 0.05 1 449 42 44 PHE CA C 55.86 0.05 1 450 42 44 PHE CB C 42.77 0.05 1 451 42 44 PHE N N 121.12 0.05 1 452 43 45 ARG H H 8.66 0.02 1 453 43 45 ARG HA H 4.57 0.02 1 454 43 45 ARG N N 119.98 0.05 1 455 44 46 ASN H H 9.79 0.02 1 456 44 46 ASN HA H 4.29 0.02 1 457 44 46 ASN HB2 H 2.79 0.02 1 458 44 46 ASN HB3 H 2.95 0.02 1 459 44 46 ASN HD21 H 7.50 0.02 1 460 44 46 ASN HD22 H 6.90 0.02 1 461 44 46 ASN C C 175.25 0.05 1 462 44 46 ASN CA C 53.88 0.05 1 463 44 46 ASN CB C 36.52 0.05 1 464 44 46 ASN N N 128.96 0.05 1 465 44 46 ASN ND2 N 112.63 0.05 1 466 45 47 GLY H H 9.06 0.02 1 467 45 47 GLY HA2 H 4.13 0.02 1 468 45 47 GLY HA3 H 3.57 0.02 1 469 45 47 GLY C C 173.77 0.05 1 470 45 47 GLY CA C 45.13 0.05 1 471 45 47 GLY N N 102.66 0.05 1 472 46 48 VAL H H 7.84 0.02 1 473 46 48 VAL HA H 4.60 0.02 1 474 46 48 VAL HB H 2.12 0.02 1 475 46 48 VAL HG1 H 0.94 0.02 1 476 46 48 VAL HG2 H 0.89 0.02 1 477 46 48 VAL C C 173.82 0.05 1 478 46 48 VAL CA C 58.96 0.05 1 479 46 48 VAL CB C 34.04 0.05 1 480 46 48 VAL CG1 C 20.55 0.05 1 481 46 48 VAL CG2 C 20.56 0.05 1 482 46 48 VAL N N 122.47 0.05 1 483 47 49 PRO HA H 3.72 0.02 1 484 47 49 PRO HB2 H 2.11 0.02 2 485 47 49 PRO HB3 H 1.65 0.02 2 486 47 49 PRO HD2 H 3.56 0.02 1 487 47 49 PRO HD3 H 3.73 0.02 1 488 47 49 PRO CA C 62.69 0.05 1 489 47 49 PRO CB C 31.06 0.05 1 490 47 49 PRO CG C 27.22 0.05 1 491 47 49 PRO CD C 50.33 0.05 1 492 48 50 LEU H H 8.01 0.02 1 493 48 50 LEU HA H 4.23 0.02 1 494 48 50 LEU HB2 H 1.43 0.02 1 495 48 50 LEU HB3 H 1.43 0.02 1 496 48 50 LEU HG H 1.56 0.02 1 497 48 50 LEU HD1 H 0.82 0.02 2 498 48 50 LEU HD2 H 0.84 0.02 2 499 48 50 LEU C C 178.92 0.05 1 500 48 50 LEU CA C 55.17 0.05 1 501 48 50 LEU CB C 41.49 0.05 1 502 48 50 LEU CG C 28.30 0.05 1 503 48 50 LEU CD1 C 23.29 0.05 2 504 48 50 LEU CD2 C 25.22 0.05 2 505 48 50 LEU N N 124.38 0.05 1 506 51 53 GLN HA H 4.10 0.02 1 507 51 53 GLN HB2 H 2.07 0.02 2 508 51 53 GLN HB3 H 2.02 0.02 2 509 51 53 GLN HG2 H 2.34 0.02 1 510 51 53 GLN HG3 H 2.34 0.02 1 511 51 53 GLN CA C 57.71 0.05 1 512 51 53 GLN CB C 28.32 0.05 1 513 51 53 GLN CG C 34.04 0.05 1 514 52 54 ASN C C 174.21 0.05 1 515 52 54 ASN CB C 38.74 0.05 1 516 53 55 ALA H H 7.47 0.02 1 517 53 55 ALA HA H 4.07 0.02 1 518 53 55 ALA HB H 1.40 0.02 1 519 53 55 ALA C C 175.58 0.05 1 520 53 55 ALA CA C 52.86 0.05 1 521 53 55 ALA CB C 19.30 0.05 1 522 53 55 ALA N N 121.24 0.05 1 523 54 56 GLU H H 7.71 0.02 1 524 54 56 GLU HA H 5.01 0.02 1 525 54 56 GLU HB2 H 1.74 0.02 1 526 54 56 GLU HB3 H 1.82 0.02 1 527 54 56 GLU HG2 H 2.11 0.02 2 528 54 56 GLU HG3 H 1.84 0.02 2 529 54 56 GLU C C 176.07 0.05 1 530 54 56 GLU CA C 54.82 0.05 1 531 54 56 GLU CB C 31.07 0.05 1 532 54 56 GLU CG C 36.48 0.05 1 533 54 56 GLU N N 118.61 0.05 1 534 55 57 VAL H H 8.85 0.02 1 535 55 57 VAL HA H 4.07 0.02 1 536 55 57 VAL HB H 1.58 0.02 1 537 55 57 VAL HG1 H 0.43 0.02 1 538 55 57 VAL HG2 H 0.72 0.02 1 539 55 57 VAL C C 173.11 0.05 1 540 55 57 VAL CA C 61.46 0.05 1 541 55 57 VAL CB C 34.61 0.05 1 542 55 57 VAL CG1 C 20.40 0.05 1 543 55 57 VAL CG2 C 21.57 0.05 1 544 55 57 VAL N N 125.52 0.05 1 545 56 58 VAL H H 8.19 0.02 1 546 56 58 VAL HA H 4.50 0.02 1 547 56 58 VAL HB H 1.75 0.02 1 548 56 58 VAL HG1 H 0.57 0.02 1 549 56 58 VAL HG2 H 0.82 0.02 1 550 56 58 VAL C C 175.59 0.05 1 551 56 58 VAL CA C 61.20 0.05 1 552 56 58 VAL CB C 32.52 0.05 1 553 56 58 VAL CG1 C 20.96 0.05 1 554 56 58 VAL CG2 C 20.74 0.05 1 555 56 58 VAL N N 127.34 0.05 1 556 57 59 LEU H H 9.03 0.02 1 557 57 59 LEU HA H 4.55 0.02 1 558 57 59 LEU HB2 H 1.39 0.02 1 559 57 59 LEU HB3 H 0.96 0.02 1 560 57 59 LEU HG H 0.99 0.02 1 561 57 59 LEU HD1 H 0.75 0.02 1 562 57 59 LEU HD2 H 0.20 0.02 1 563 57 59 LEU C C 175.85 0.05 1 564 57 59 LEU CA C 52.39 0.05 1 565 57 59 LEU CB C 43.98 0.05 1 566 57 59 LEU CG C 26.83 0.05 1 567 57 59 LEU CD1 C 22.86 0.05 1 568 57 59 LEU CD2 C 25.89 0.05 1 569 57 59 LEU N N 129.28 0.05 1 570 58 60 LYS H H 9.11 0.02 1 571 58 60 LYS HA H 4.48 0.02 1 572 58 60 LYS HB2 H 1.81 0.02 1 573 58 60 LYS HB3 H 1.81 0.02 1 574 58 60 LYS HG2 H 1.53 0.02 1 575 58 60 LYS HG3 H 1.53 0.02 1 576 58 60 LYS HD2 H 1.59 0.02 1 577 58 60 LYS HD3 H 1.59 0.02 1 578 58 60 LYS HE2 H 2.90 0.02 1 579 58 60 LYS HE3 H 2.90 0.02 1 580 58 60 LYS C C 179.16 0.05 1 581 58 60 LYS CA C 55.08 0.05 1 582 58 60 LYS CB C 32.22 0.05 1 583 58 60 LYS CG C 24.73 0.05 1 584 58 60 LYS CD C 28.58 0.05 1 585 58 60 LYS CE C 41.88 0.05 1 586 58 60 LYS N N 121.97 0.05 1 587 59 61 CYS H H 8.48 0.02 1 588 59 61 CYS HA H 3.77 0.02 1 589 59 61 CYS HB2 H 2.99 0.02 1 590 59 61 CYS HB3 H 2.69 0.02 1 591 59 61 CYS C C 176.90 0.05 1 592 59 61 CYS CA C 62.01 0.05 1 593 59 61 CYS CB C 26.14 0.05 1 594 59 61 CYS N N 122.51 0.05 1 595 60 62 THR H H 7.83 0.02 1 596 60 62 THR HA H 4.02 0.02 1 597 60 62 THR HB H 4.24 0.02 1 598 60 62 THR HG2 H 1.22 0.02 1 599 60 62 THR C C 175.29 0.05 1 600 60 62 THR CA C 63.85 0.05 1 601 60 62 THR CB C 68.33 0.05 1 602 60 62 THR CG2 C 22.05 0.05 1 603 60 62 THR N N 108.77 0.05 1 604 61 63 ASP H H 7.61 0.02 1 605 61 63 ASP HA H 4.73 0.02 1 606 61 63 ASP HB2 H 2.77 0.02 1 607 61 63 ASP HB3 H 2.77 0.02 1 608 61 63 ASP C C 175.75 0.05 1 609 61 63 ASP CA C 54.97 0.05 1 610 61 63 ASP CB C 41.88 0.05 1 611 61 63 ASP N N 119.96 0.05 1 612 62 64 ILE H H 7.10 0.02 1 613 62 64 ILE HA H 3.89 0.02 1 614 62 64 ILE HB H 1.77 0.02 1 615 62 64 ILE HG12 H 0.66 0.02 1 616 62 64 ILE HG13 H 1.75 0.02 1 617 62 64 ILE HG2 H 0.65 0.02 1 618 62 64 ILE HD1 H 0.58 0.02 1 619 62 64 ILE C C 175.70 0.05 1 620 62 64 ILE CA C 63.05 0.05 1 621 62 64 ILE CB C 39.22 0.05 1 622 62 64 ILE CG1 C 26.82 0.05 1 623 62 64 ILE CG2 C 17.40 0.05 1 624 62 64 ILE CD1 C 14.23 0.05 1 625 62 64 ILE N N 120.29 0.05 1 626 63 65 ARG H H 9.43 0.02 1 627 63 65 ARG HA H 4.47 0.02 1 628 63 65 ARG HB2 H 1.76 0.02 1 629 63 65 ARG HB3 H 1.76 0.02 1 630 63 65 ARG HG2 H 1.56 0.02 1 631 63 65 ARG HG3 H 1.56 0.02 1 632 63 65 ARG HD2 H 3.05 0.02 1 633 63 65 ARG HD3 H 3.05 0.02 1 634 63 65 ARG C C 176.85 0.05 1 635 63 65 ARG CA C 56.23 0.05 1 636 63 65 ARG CB C 30.63 0.05 1 637 63 65 ARG CG C 27.07 0.05 1 638 63 65 ARG CD C 42.61 0.05 1 639 63 65 ARG N N 126.66 0.05 1 640 64 66 SER H H 7.91 0.02 1 641 64 66 SER HA H 4.53 0.02 1 642 64 66 SER HB2 H 3.78 0.02 1 643 64 66 SER HB3 H 3.78 0.02 1 644 64 66 SER C C 171.79 0.05 1 645 64 66 SER CA C 58.15 0.05 1 646 64 66 SER CB C 65.02 0.05 1 647 64 66 SER N N 112.22 0.05 1 648 65 67 ILE H H 8.32 0.02 1 649 65 67 ILE HA H 4.77 0.02 1 650 65 67 ILE HB H 1.47 0.02 1 651 65 67 ILE HG12 H 1.38 0.02 1 652 65 67 ILE HG13 H 0.75 0.02 1 653 65 67 ILE HG2 H 0.56 0.02 1 654 65 67 ILE HD1 H 0.51 0.02 1 655 65 67 ILE C C 173.07 0.05 1 656 65 67 ILE CA C 60.65 0.05 1 657 65 67 ILE CB C 41.00 0.05 1 658 65 67 ILE CG1 C 28.11 0.05 1 659 65 67 ILE CG2 C 15.54 0.05 1 660 65 67 ILE CD1 C 13.91 0.05 1 661 65 67 ILE N N 121.31 0.05 1 662 66 68 ASP H H 8.73 0.02 1 663 66 68 ASP HA H 5.11 0.02 1 664 66 68 ASP HB2 H 2.50 0.02 1 665 66 68 ASP HB3 H 2.34 0.02 1 666 66 68 ASP C C 174.80 0.05 1 667 66 68 ASP CA C 52.69 0.05 1 668 66 68 ASP CB C 44.79 0.05 1 669 66 68 ASP N N 125.40 0.05 1 670 67 69 LEU H H 8.73 0.02 1 671 67 69 LEU HA H 4.38 0.02 1 672 67 69 LEU HB2 H 1.39 0.02 1 673 67 69 LEU HB3 H 1.54 0.02 1 674 67 69 LEU HG H 1.23 0.02 1 675 67 69 LEU HD2 H 0.59 0.02 1 676 67 69 LEU C C 176.91 0.05 1 677 67 69 LEU CA C 55.58 0.05 1 678 67 69 LEU CB C 42.41 0.05 1 679 67 69 LEU CG C 27.08 0.05 1 680 67 69 LEU CD2 C 24.33 0.05 1 681 67 69 LEU N N 123.86 0.05 1 682 68 70 ILE H H 8.35 0.02 1 683 68 70 ILE HA H 4.10 0.02 1 684 68 70 ILE HB H 1.55 0.02 1 685 68 70 ILE HG12 H 0.86 0.02 1 686 68 70 ILE HG13 H 1.22 0.02 1 687 68 70 ILE HG2 H 0.74 0.02 1 688 68 70 ILE HD1 H 0.60 0.02 1 689 68 70 ILE C C 175.69 0.05 1 690 68 70 ILE CA C 61.35 0.05 1 691 68 70 ILE CB C 38.36 0.05 1 692 68 70 ILE CG1 C 27.01 0.05 1 693 68 70 ILE CG2 C 17.13 0.05 1 694 68 70 ILE CD1 C 12.57 0.05 1 695 68 70 ILE N N 124.23 0.05 1 696 69 71 GLU H H 8.13 0.02 1 697 69 71 GLU HA H 4.64 0.02 1 698 69 71 GLU HB2 H 1.86 0.02 1 699 69 71 GLU HB3 H 1.98 0.02 1 700 69 71 GLU HG2 H 2.20 0.02 1 701 69 71 GLU HG3 H 2.20 0.02 1 702 69 71 GLU C C 173.82 0.05 1 703 69 71 GLU CA C 53.89 0.05 1 704 69 71 GLU CB C 30.90 0.05 1 705 69 71 GLU CG C 35.83 0.05 1 706 69 71 GLU N N 122.94 0.05 1 707 70 72 PRO HA H 4.40 0.02 1 708 70 72 PRO HB2 H 2.20 0.02 2 709 70 72 PRO HB3 H 1.79 0.02 2 710 70 72 PRO HG2 H 1.93 0.02 1 711 70 72 PRO HG3 H 1.93 0.02 1 712 70 72 PRO HD2 H 3.63 0.02 1 713 70 72 PRO HD3 H 3.63 0.02 1 714 70 72 PRO CA C 62.79 0.05 1 715 70 72 PRO CB C 32.15 0.05 1 716 70 72 PRO CG C 27.17 0.05 1 717 70 72 PRO CD C 50.69 0.05 1 718 71 73 ALA H H 8.20 0.02 1 719 71 73 ALA HA H 4.14 0.02 1 720 71 73 ALA HB H 1.32 0.02 1 721 71 73 ALA C C 177.78 0.05 1 722 71 73 ALA CA C 52.44 0.05 1 723 71 73 ALA CB C 19.01 0.05 1 724 71 73 ALA N N 123.77 0.05 1 725 72 74 LYS H H 8.23 0.02 1 726 72 74 LYS HA H 4.21 0.02 1 727 72 74 LYS HB2 H 1.77 0.02 2 728 72 74 LYS HB3 H 1.69 0.02 2 729 72 74 LYS HG2 H 1.38 0.02 1 730 72 74 LYS HG3 H 1.38 0.02 1 731 72 74 LYS HD2 H 1.61 0.02 1 732 72 74 LYS HD3 H 1.61 0.02 1 733 72 74 LYS HE2 H 2.92 0.02 1 734 72 74 LYS HE3 H 2.92 0.02 1 735 72 74 LYS C C 176.48 0.05 1 736 72 74 LYS CA C 56.13 0.05 1 737 72 74 LYS CB C 33.10 0.05 1 738 72 74 LYS CG C 24.71 0.05 1 739 72 74 LYS CD C 28.95 0.05 1 740 72 74 LYS CE C 42.03 0.05 1 741 72 74 LYS N N 120.92 0.05 1 742 73 75 GLN H H 8.32 0.02 1 743 73 75 GLN HA H 4.28 0.02 1 744 73 75 GLN HB2 H 2.00 0.02 2 745 73 75 GLN HB3 H 1.88 0.02 2 746 73 75 GLN HG2 H 2.27 0.02 1 747 73 75 GLN HG3 H 2.27 0.02 1 748 73 75 GLN HE21 H 6.77 0.02 2 749 73 75 GLN HE22 H 7.46 0.02 2 750 73 75 GLN C C 175.37 0.05 1 751 73 75 GLN CA C 55.59 0.05 1 752 73 75 GLN CB C 29.84 0.05 1 753 73 75 GLN CG C 33.71 0.05 1 754 73 75 GLN N N 121.31 0.05 1 755 73 75 GLN NE2 N 112.19 0.05 1 756 74 76 ASP H H 8.34 0.02 1 757 74 76 ASP HA H 4.54 0.02 1 758 74 76 ASP HB2 H 2.64 0.02 2 759 74 76 ASP HB3 H 2.54 0.02 2 760 74 76 ASP C C 176.22 0.05 1 761 74 76 ASP CA C 54.11 0.05 1 762 74 76 ASP CB C 41.00 0.05 1 763 74 76 ASP N N 121.68 0.05 1 764 75 77 LEU H H 8.19 0.02 1 765 75 77 LEU HA H 4.22 0.02 1 766 75 77 LEU HB2 H 1.61 0.02 2 767 75 77 LEU HB3 H 1.54 0.02 2 768 75 77 LEU HG H 1.59 0.02 1 769 75 77 LEU HD1 H 0.77 0.02 2 770 75 77 LEU HD2 H 0.83 0.02 2 771 75 77 LEU C C 177.30 0.05 1 772 75 77 LEU CA C 55.33 0.05 1 773 75 77 LEU CB C 42.11 0.05 1 774 75 77 LEU CG C 26.81 0.05 1 775 75 77 LEU CD1 C 23.18 0.05 2 776 75 77 LEU CD2 C 24.95 0.05 2 777 75 77 LEU N N 122.61 0.05 1 778 76 78 ASP H H 8.23 0.02 1 779 76 78 ASP HA H 4.51 0.02 1 780 76 78 ASP HB2 H 2.62 0.02 2 781 76 78 ASP HB3 H 2.55 0.02 2 782 76 78 ASP C C 176.69 0.05 1 783 76 78 ASP CA C 54.54 0.05 1 784 76 78 ASP CB C 41.13 0.05 1 785 76 78 ASP N N 120.29 0.05 1 786 77 79 GLY H H 8.21 0.02 1 787 77 79 GLY HA2 H 3.83 0.02 1 788 77 79 GLY HA3 H 3.83 0.02 1 789 77 79 GLY C C 174.24 0.05 1 790 77 79 GLY CA C 45.47 0.05 1 791 77 79 GLY N N 108.85 0.05 1 792 78 80 HIS H H 8.17 0.02 1 793 78 80 HIS HA H 4.61 0.02 1 794 78 80 HIS HB2 H 3.12 0.02 2 795 78 80 HIS HB3 H 3.05 0.02 2 796 78 80 HIS C C 175.36 0.05 1 797 78 80 HIS CA C 56.32 0.05 1 798 78 80 HIS CB C 30.48 0.05 1 799 78 80 HIS N N 119.26 0.05 1 800 79 81 THR H H 8.06 0.02 1 801 79 81 THR HA H 4.24 0.02 1 802 79 81 THR HB H 4.08 0.02 1 803 79 81 THR HG2 H 1.10 0.02 1 804 79 81 THR C C 173.63 0.05 1 805 79 81 THR CA C 61.67 0.05 1 806 79 81 THR CB C 69.86 0.05 1 807 79 81 THR CG2 C 21.48 0.05 1 808 79 81 THR N N 115.73 0.05 1 809 80 82 ALA H H 8.24 0.02 1 810 80 82 ALA HA H 4.51 0.02 1 811 80 82 ALA HB H 1.28 0.02 1 812 80 82 ALA C C 174.67 0.05 1 813 80 82 ALA CA C 50.32 0.05 1 814 80 82 ALA CB C 18.08 0.05 1 815 80 82 ALA N N 128.26 0.05 1 816 81 83 PRO HD2 H 3.74 0.02 2 817 81 83 PRO HD3 H 3.58 0.02 2 818 83 85 PRO CA C 62.86 0.05 1 819 83 85 PRO CD C 50.27 0.05 1 820 84 86 VAL H H 8.09 0.02 1 821 84 86 VAL HA H 4.06 0.02 1 822 84 86 VAL HB H 1.97 0.02 1 823 84 86 VAL HG1 H 0.84 0.02 1 824 84 86 VAL HG2 H 0.84 0.02 1 825 84 86 VAL C C 176.01 0.05 1 826 84 86 VAL CA C 62.24 0.05 1 827 84 86 VAL CB C 32.75 0.05 1 828 84 86 VAL CG1 C 20.76 0.05 1 829 84 86 VAL CG2 C 20.76 0.05 1 830 84 86 VAL N N 120.55 0.05 1 831 85 87 VAL H H 8.13 0.02 1 832 85 87 VAL HA H 4.05 0.02 1 833 85 87 VAL HB H 1.95 0.02 1 834 85 87 VAL C C 175.44 0.05 1 835 85 87 VAL CA C 61.97 0.05 1 836 85 87 VAL CB C 33.48 0.05 1 837 85 87 VAL N N 124.04 0.05 1 838 86 88 ASN H H 8.43 0.02 1 839 86 88 ASN HA H 4.63 0.02 1 840 86 88 ASN HB3 H 2.66 0.02 2 841 86 88 ASN CA C 52.96 0.05 1 842 86 88 ASN CB C 38.71 0.05 1 843 86 88 ASN N N 123.01 0.05 1 844 88 90 PRO CA C 62.81 0.05 1 845 88 90 PRO CB C 32.00 0.05 1 846 88 90 PRO CG C 27.24 0.05 1 847 88 90 PRO CD C 50.49 0.05 1 848 89 91 THR H H 8.28 0.02 1 849 89 91 THR HA H 4.48 0.02 1 850 89 91 THR HB H 4.07 0.02 1 851 89 91 THR HG2 H 1.21 0.02 1 852 89 91 THR C C 172.77 0.05 1 853 89 91 THR CA C 59.77 0.05 1 854 89 91 THR CB C 69.68 0.05 1 855 89 91 THR CG2 C 21.35 0.05 1 856 89 91 THR N N 117.89 0.05 1 857 90 92 PRO CA C 62.86 0.05 1 858 90 92 PRO CB C 31.93 0.05 1 859 90 92 PRO CG C 27.26 0.05 1 860 90 92 PRO CD C 50.84 0.05 1 861 91 93 VAL H H 8.10 0.02 1 862 91 93 VAL HA H 3.98 0.02 1 863 91 93 VAL HB H 1.95 0.02 1 864 91 93 VAL HG1 H 0.85 0.02 1 865 91 93 VAL HG2 H 0.85 0.02 1 866 91 93 VAL C C 175.67 0.05 1 867 91 93 VAL CA C 62.08 0.05 1 868 91 93 VAL CB C 32.96 0.05 1 869 91 93 VAL CG1 C 20.75 0.05 1 870 91 93 VAL CG2 C 20.75 0.05 1 871 91 93 VAL N N 120.77 0.05 1 872 92 94 LYS H H 8.26 0.02 1 873 92 94 LYS HA H 4.30 0.02 1 874 92 94 LYS HB2 H 1.71 0.02 2 875 92 94 LYS HB3 H 1.64 0.02 2 876 92 94 LYS HG2 H 1.35 0.02 2 877 92 94 LYS HG3 H 1.29 0.02 2 878 92 94 LYS HD2 H 1.59 0.02 1 879 92 94 LYS HD3 H 1.59 0.02 1 880 92 94 LYS HE2 H 2.91 0.02 1 881 92 94 LYS HE3 H 2.91 0.02 1 882 92 94 LYS C C 175.73 0.05 1 883 92 94 LYS CA C 55.59 0.05 1 884 92 94 LYS CB C 32.99 0.05 1 885 92 94 LYS CG C 24.60 0.05 1 886 92 94 LYS CD C 29.00 0.05 1 887 92 94 LYS CE C 41.94 0.05 1 888 92 94 LYS N N 125.62 0.05 1 889 93 95 LEU H H 8.16 0.02 1 890 93 95 LEU HA H 4.49 0.02 1 891 93 95 LEU HB2 H 1.52 0.02 2 892 93 95 LEU HB3 H 1.40 0.02 2 893 93 95 LEU HG H 1.54 0.02 1 894 93 95 LEU HD1 H 0.77 0.02 2 895 93 95 LEU HD2 H 0.85 0.02 2 896 93 95 LEU C C 175.26 0.05 1 897 93 95 LEU CA C 52.75 0.05 1 898 93 95 LEU CB C 41.52 0.05 1 899 93 95 LEU CG C 26.69 0.05 1 900 93 95 LEU CD1 C 23.09 0.05 2 901 93 95 LEU CD2 C 25.06 0.05 2 902 93 95 LEU N N 125.51 0.05 1 903 94 96 PRO HA H 4.61 0.02 1 904 94 96 PRO HB2 H 2.26 0.02 2 905 94 96 PRO HB3 H 1.82 0.02 2 906 94 96 PRO HG2 H 1.94 0.02 2 907 94 96 PRO HG3 H 1.88 0.02 2 908 94 96 PRO HD2 H 3.74 0.02 2 909 94 96 PRO HD3 H 3.56 0.02 2 910 94 96 PRO CA C 61.12 0.05 1 911 94 96 PRO CB C 30.50 0.05 1 912 94 96 PRO CG C 27.14 0.05 1 913 94 96 PRO CD C 50.22 0.05 1 914 95 97 HIS HA H 4.12 0.02 1 915 95 97 HIS HB2 H 2.92 0.02 1 916 95 97 HIS HB3 H 2.92 0.02 1 917 95 97 HIS CA C 56.30 0.05 1 918 95 97 HIS CB C 30.71 0.05 1 919 96 98 PHE HA H 4.54 0.02 1 920 96 98 PHE HB2 H 3.04 0.02 2 921 96 98 PHE HB3 H 2.91 0.02 2 922 96 98 PHE HD1 H 7.09 0.02 1 923 96 98 PHE HD2 H 7.09 0.02 1 924 96 98 PHE C C 175.45 0.05 1 925 96 98 PHE CA C 57.41 0.05 1 926 96 98 PHE CB C 39.40 0.05 1 927 97 99 SER H H 8.14 0.02 1 928 97 99 SER HA H 4.31 0.02 1 929 97 99 SER HB2 H 3.76 0.02 2 930 97 99 SER HB3 H 3.72 0.02 2 931 97 99 SER CA C 58.30 0.05 1 932 97 99 SER CB C 63.71 0.05 1 933 97 99 SER N N 117.04 0.05 1 934 98 100 ASN HB2 H 2.78 0.02 2 935 98 100 ASN HB3 H 2.72 0.02 2 936 98 100 ASN HD21 H 6.81 0.02 2 937 98 100 ASN HD22 H 7.51 0.02 2 938 98 100 ASN C C 174.94 0.05 1 939 98 100 ASN CA C 53.18 0.05 1 940 98 100 ASN CB C 38.66 0.05 1 941 98 100 ASN ND2 N 112.58 0.05 1 942 99 101 ILE H H 7.93 0.02 1 943 99 101 ILE HA H 4.08 0.02 1 944 99 101 ILE HB H 1.81 0.02 1 945 99 101 ILE HG12 H 1.36 0.02 2 946 99 101 ILE HG13 H 1.09 0.02 2 947 99 101 ILE HG2 H 0.82 0.02 1 948 99 101 ILE HD1 H 0.77 0.02 1 949 99 101 ILE C C 175.96 0.05 1 950 99 101 ILE CA C 61.40 0.05 1 951 99 101 ILE CB C 38.61 0.05 1 952 99 101 ILE CG1 C 27.02 0.05 1 953 99 101 ILE CG2 C 17.35 0.05 1 954 99 101 ILE CD1 C 12.87 0.05 1 955 99 101 ILE N N 120.44 0.05 1 956 100 102 LEU H H 8.17 0.02 1 957 100 102 LEU HA H 4.32 0.02 1 958 100 102 LEU HB2 H 1.59 0.02 1 959 100 102 LEU HB3 H 1.53 0.02 1 960 100 102 LEU HG H 1.54 0.02 1 961 100 102 LEU HD1 H 0.77 0.02 2 962 100 102 LEU HD2 H 0.84 0.02 2 963 100 102 LEU C C 176.58 0.05 1 964 100 102 LEU CA C 54.95 0.05 1 965 100 102 LEU CB C 42.23 0.05 1 966 100 102 LEU CG C 26.98 0.05 1 967 100 102 LEU CD1 C 23.12 0.05 2 968 100 102 LEU CD2 C 24.99 0.05 2 969 100 102 LEU N N 125.52 0.05 1 970 101 103 GLY H H 7.76 0.02 1 971 101 103 GLY HA2 H 3.67 0.02 1 972 101 103 GLY HA3 H 3.67 0.02 1 973 101 103 GLY C C 178.74 0.05 1 974 101 103 GLY CA C 46.03 0.05 1 975 101 103 GLY N N 115.66 0.05 1 stop_ save_