data_16147 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of oxidised thioredoxin from Plasmodium falciparum ; _BMRB_accession_number 16147 _BMRB_flat_file_name bmr16147.str _Entry_type original _Submission_date 2009-01-29 _Accession_date 2009-01-29 _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 Munte Claudia E. . 2 Katja Becker . . 3 Rolf Schirmer H. . 4 Hans Kalbitzer R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 629 "13C chemical shifts" 423 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-12 update BMRB 'complete entry citation' 2009-07-16 update BMRB 'updated entry citation' 2009-05-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of oxidised thioredoxin from Plasmodium falciparum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888680 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munte 'Claudia Elisabeth' . . 2 Becker Katja . . 3 Schirmer 'Rolf Heiner' . . 4 Kalbitzer 'Hans Robert' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 159 _Page_last 161 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Trx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Trx $Trx 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_Trx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Trx _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MRGSHHHHHHGSVKIVTSQS EFDSIISQNELVIVDFFAEW CGPCKRIAPFYEECSKTYTK MVFIKVDVDEVSEVTEKENI TSMPTFKVYKNGSSVDTLLG ANDSALKQLIEKYAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -10 MET 2 -9 ARG 3 -8 GLY 4 -7 SER 5 -6 HIS 6 -5 HIS 7 -4 HIS 8 -3 HIS 9 -2 HIS 10 -1 HIS 11 0 GLY 12 1 SER 13 2 VAL 14 3 LYS 15 4 ILE 16 5 VAL 17 6 THR 18 7 SER 19 8 GLN 20 9 SER 21 10 GLU 22 11 PHE 23 12 ASP 24 13 SER 25 14 ILE 26 15 ILE 27 16 SER 28 17 GLN 29 18 ASN 30 19 GLU 31 20 LEU 32 21 VAL 33 22 ILE 34 23 VAL 35 24 ASP 36 25 PHE 37 26 PHE 38 27 ALA 39 28 GLU 40 29 TRP 41 30 CYS 42 31 GLY 43 32 PRO 44 33 CYS 45 34 LYS 46 35 ARG 47 36 ILE 48 37 ALA 49 38 PRO 50 39 PHE 51 40 TYR 52 41 GLU 53 42 GLU 54 43 CYS 55 44 SER 56 45 LYS 57 46 THR 58 47 TYR 59 48 THR 60 49 LYS 61 50 MET 62 51 VAL 63 52 PHE 64 53 ILE 65 54 LYS 66 55 VAL 67 56 ASP 68 57 VAL 69 58 ASP 70 59 GLU 71 60 VAL 72 61 SER 73 62 GLU 74 63 VAL 75 64 THR 76 65 GLU 77 66 LYS 78 67 GLU 79 68 ASN 80 69 ILE 81 70 THR 82 71 SER 83 72 MET 84 73 PRO 85 74 THR 86 75 PHE 87 76 LYS 88 77 VAL 89 78 TYR 90 79 LYS 91 80 ASN 92 81 GLY 93 82 SER 94 83 SER 95 84 VAL 96 85 ASP 97 86 THR 98 87 LEU 99 88 LEU 100 89 GLY 101 90 ALA 102 91 ASN 103 92 ASP 104 93 SER 105 94 ALA 106 95 LEU 107 96 LYS 108 97 GLN 109 98 LEU 110 99 ILE 111 100 GLU 112 101 LYS 113 102 TYR 114 103 ALA 115 104 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 1SYR "Initial Structural Analysis Of Plasmodium Falciparum Thioredoxin" 95.65 112 97.27 98.18 4.30e-72 PDB 2MMN "Solution Structure Of The Reduced Thioredoxin From Plasmodium Falciparum" 90.43 104 100.00 100.00 9.13e-69 PDB 2MMO "Solution Structure Of The Oxidised Thioredoxin From Plasmodium Falciparum" 90.43 104 100.00 100.00 9.13e-69 PDB 4J56 "Structure Of Plasmodium Falciparum Thioredoxin Reductase-thioredoxin Complex" 99.13 114 98.25 99.12 1.81e-76 PDB 4J57 "Structure Of Plasmodium Falciparum Thioredoxin Reductase-thioredoxin Complex" 99.13 114 98.25 99.12 1.81e-76 EMBL CAB90828 "thioredoxin [Plasmodium falciparum]" 89.57 104 99.03 100.00 8.82e-68 EMBL CDO67036 "thioredoxin 1 [Plasmodium reichenowi]" 89.57 104 99.03 100.00 8.82e-68 GB AAF34541 "thioredoxin 1 [Plasmodium falciparum]" 89.57 104 99.03 99.03 4.02e-67 GB AAN37158 "thioredoxin, putative [Plasmodium falciparum 3D7]" 89.57 104 99.03 100.00 8.82e-68 GB ETW15871 "thioredoxin [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 89.57 104 99.03 100.00 8.82e-68 GB ETW28975 "thioredoxin [Plasmodium falciparum FCH/4]" 89.57 104 99.03 100.00 8.82e-68 GB ETW33689 "thioredoxin [Plasmodium falciparum Tanzania (2000708)]" 89.57 104 99.03 100.00 8.82e-68 REF XP_001348719 "thioredoxin, putative [Plasmodium falciparum 3D7]" 89.57 104 99.03 100.00 8.82e-68 REF XP_012765615 "thioredoxin 1 [Plasmodium reichenowi]" 89.57 104 99.03 100.00 8.82e-68 SP Q7KQL8 "RecName: Full=Thioredoxin; Short=Trx" 89.57 104 99.03 100.00 8.82e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Trx 'malaria parasite P. falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $Trx 'recombinant technology' . Escherichia coli . pQE-30 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 $Trx 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Trx 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 8 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Trx 1 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 8 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Auremol _Saveframe_category software _Name AUREMOL _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details Cryoprobe 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 293 . 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' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Trx _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 12 SER HA H 4.47 0.02 1 2 1 12 SER HB2 H 3.77 0.02 2 3 1 12 SER HB3 H 3.77 0.02 2 4 1 12 SER C C 173.84 0.05 1 5 1 12 SER CA C 57.86 0.05 1 6 1 12 SER CB C 63.87 0.05 1 7 1 12 SER N N 114.8 0.1 1 8 2 13 VAL H H 8.26 0.02 1 9 2 13 VAL HA H 4.19 0.02 1 10 2 13 VAL HB H 2.02 0.02 1 11 2 13 VAL HG1 H 0.92 0.02 1 12 2 13 VAL HG2 H 0.86 0.02 1 13 2 13 VAL C C 175.86 0.05 1 14 2 13 VAL CA C 62.23 0.05 1 15 2 13 VAL CB C 32.43 0.05 1 16 2 13 VAL CG1 C 21.22 0.05 1 17 2 13 VAL CG2 C 20.67 0.05 1 18 2 13 VAL N N 122.3 0.1 1 19 3 14 LYS H H 8.53 0.02 1 20 3 14 LYS HA H 4.35 0.02 1 21 3 14 LYS HB2 H 1.75 0.02 1 22 3 14 LYS HB3 H 1.79 0.02 1 23 3 14 LYS HD2 H 1.57 0.02 2 24 3 14 LYS HD3 H 1.57 0.02 2 25 3 14 LYS HE2 H 2.92 0.02 1 26 3 14 LYS HE3 H 2.95 0.02 1 27 3 14 LYS HG2 H 1.31 0.02 1 28 3 14 LYS HG3 H 1.34 0.02 1 29 3 14 LYS C C 175.07 0.05 1 30 3 14 LYS CA C 55.4 0.05 1 31 3 14 LYS CB C 33.52 0.05 1 32 3 14 LYS CD C 28.33 0.05 1 33 3 14 LYS CE C 41.45 0.05 1 34 3 14 LYS CG C 24.5 0.05 1 35 3 14 LYS N N 129.7 0.1 1 36 4 15 ILE H H 8.59 0.02 1 37 4 15 ILE HA H 4.54 0.02 1 38 4 15 ILE HB H 1.78 0.02 1 39 4 15 ILE HD1 H 0.9 0.02 4 40 4 15 ILE HG12 H 0.93 0.02 1 41 4 15 ILE HG13 H 1.64 0.02 1 42 4 15 ILE HG2 H 0.9 0.02 4 43 4 15 ILE C C 175.88 0.05 1 44 4 15 ILE CA C 60.32 0.05 1 45 4 15 ILE CB C 38.45 0.05 1 46 4 15 ILE CD1 C 13.56 0.05 1 47 4 15 ILE CG1 C 28.6 0.05 1 48 4 15 ILE CG2 C 17.66 0.05 1 49 4 15 ILE N N 126.4 0.1 1 50 5 16 VAL H H 8.41 0.02 1 51 5 16 VAL HA H 4.38 0.02 1 52 5 16 VAL HB H 2.03 0.02 1 53 5 16 VAL HG1 H 0.97 0.02 1 54 5 16 VAL HG2 H 1.12 0.02 1 55 5 16 VAL C C 176.4 0.05 1 56 5 16 VAL CA C 61.41 0.05 1 57 5 16 VAL CB C 32.98 0.05 1 58 5 16 VAL CG1 C 23.13 0.05 1 59 5 16 VAL CG2 C 22.31 0.05 1 60 5 16 VAL N N 128.1 0.1 1 61 6 17 THR H H 8.69 0.02 1 62 6 17 THR HA H 4.46 0.02 1 63 6 17 THR HB H 4.6 0.02 1 64 6 17 THR HG2 H 1.19 0.02 1 65 6 17 THR C C 173.67 0.05 1 66 6 17 THR CA C 61.41 0.05 1 67 6 17 THR CB C 69.62 0.05 1 68 6 17 THR CG2 C 21.22 0.05 1 69 6 17 THR N N 112.6 0.1 1 70 7 18 SER H H 7.5 0.02 1 71 7 18 SER HA H 4.83 0.02 1 72 7 18 SER HB2 H 4.05 0.02 1 73 7 18 SER HB3 H 4.22 0.02 1 74 7 18 SER C C 173.66 0.05 1 75 7 18 SER CA C 57.04 0.05 1 76 7 18 SER CB C 66.34 0.05 1 77 7 18 SER N N 112.7 0.1 1 78 8 19 GLN H H 9.5 0.02 1 79 8 19 GLN HA H 3.79 0.02 1 80 8 19 GLN HB2 H 1.95 0.02 1 81 8 19 GLN HB3 H 2.1 0.02 1 82 8 19 GLN HE21 H 6.56 0.02 1 83 8 19 GLN HE22 H 7.87 0.02 1 84 8 19 GLN HG2 H 2.2 0.02 1 85 8 19 GLN HG3 H 2.36 0.02 1 86 8 19 GLN C C 177.01 0.05 1 87 8 19 GLN CA C 58.41 0.05 1 88 8 19 GLN CB C 28.05 0.05 1 89 8 19 GLN CG C 32.98 0.05 1 90 8 19 GLN N N 123.7 0.1 1 91 9 20 SER H H 8.71 0.02 1 92 9 20 SER HA H 4.26 0.02 1 93 9 20 SER HB2 H 3.88 0.02 1 94 9 20 SER HB3 H 3.91 0.02 1 95 9 20 SER C C 177.57 0.05 1 96 9 20 SER CA C 61.14 0.05 1 97 9 20 SER CB C 61.69 0.05 1 98 9 20 SER N N 114 0.1 1 99 10 21 GLU H H 7.87 0.02 1 100 10 21 GLU HA H 4.05 0.02 1 101 10 21 GLU HB2 H 2.02 0.02 1 102 10 21 GLU HB3 H 2.15 0.02 1 103 10 21 GLU HG2 H 2.36 0.02 2 104 10 21 GLU HG3 H 2.36 0.02 2 105 10 21 GLU C C 177.7 0.05 1 106 10 21 GLU CA C 58.95 0.05 1 107 10 21 GLU CB C 29.7 0.05 1 108 10 21 GLU CG C 36.26 0.05 1 109 10 21 GLU N N 123.6 0.1 1 110 11 22 PHE H H 7.93 0.02 1 111 11 22 PHE HA H 3.68 0.02 1 112 11 22 PHE HB2 H 2.9 0.02 1 113 11 22 PHE HB3 H 3.39 0.02 1 114 11 22 PHE HD1 H 7.05 0.02 3 115 11 22 PHE HD2 H 7.05 0.02 3 116 11 22 PHE HE1 H 7.09 0.02 3 117 11 22 PHE HE2 H 7.09 0.02 3 118 11 22 PHE HZ H 7.47 0.02 1 119 11 22 PHE C C 175.43 0.05 1 120 11 22 PHE CA C 62.51 0.05 1 121 11 22 PHE CB C 39.27 0.05 1 122 11 22 PHE N N 120.7 0.1 1 123 12 23 ASP H H 8.85 0.02 1 124 12 23 ASP HA H 4.19 0.02 1 125 12 23 ASP HB2 H 2.63 0.02 1 126 12 23 ASP HB3 H 2.69 0.02 1 127 12 23 ASP C C 179.85 0.05 1 128 12 23 ASP CA C 56.77 0.05 1 129 12 23 ASP CB C 39.81 0.05 1 130 12 23 ASP N N 117.2 0.1 1 131 13 24 SER H H 7.96 0.02 1 132 13 24 SER HA H 4.11 0.02 1 133 13 24 SER HB2 H 3.97 0.02 1 134 13 24 SER HB3 H 3.91 0.02 1 135 13 24 SER C C 175.68 0.05 1 136 13 24 SER CA C 61.41 0.05 1 137 13 24 SER CB C 62.51 0.05 1 138 13 24 SER N N 116.4 0.1 1 139 14 25 ILE H H 8 0.02 1 140 14 25 ILE HA H 3.51 0.02 1 141 14 25 ILE HB H 1.66 0.02 1 142 14 25 ILE HD1 H 0.75 0.02 1 143 14 25 ILE HG12 H 1.06 0.02 1 144 14 25 ILE HG13 H 1.72 0.02 1 145 14 25 ILE HG2 H 0.69 0.02 1 146 14 25 ILE C C 179.34 0.05 1 147 14 25 ILE CA C 64.42 0.05 1 148 14 25 ILE CB C 37.35 0.05 1 149 14 25 ILE CD1 C 13.84 0.05 1 150 14 25 ILE CG1 C 28.87 0.05 1 151 14 25 ILE CG2 C 17.12 0.05 1 152 14 25 ILE N N 121.7 0.1 1 153 15 26 ILE H H 7.66 0.02 1 154 15 26 ILE HA H 3.6 0.02 1 155 15 26 ILE HB H 1.47 0.02 1 156 15 26 ILE HD1 H -0.35 0.02 1 157 15 26 ILE HG12 H 0.5 0.02 1 158 15 26 ILE HG13 H 0.52 0.02 1 159 15 26 ILE HG2 H 0.22 0.02 1 160 15 26 ILE C C 176.98 0.05 1 161 15 26 ILE CA C 63.33 0.05 1 162 15 26 ILE CB C 36.53 0.05 1 163 15 26 ILE CD1 C 11.1 0.05 1 164 15 26 ILE CG1 C 27.51 0.05 1 165 15 26 ILE CG2 C 17.39 0.05 1 166 15 26 ILE N N 116.9 0.1 1 167 16 27 SER H H 7.65 0.02 1 168 16 27 SER HA H 4.26 0.02 1 169 16 27 SER HB2 H 3.94 0.02 1 170 16 27 SER HB3 H 3.98 0.02 1 171 16 27 SER C C 176.52 0.05 1 172 16 27 SER CA C 59.77 0.05 1 173 16 27 SER CB C 63.33 0.05 1 174 16 27 SER N N 111.4 0.1 1 175 17 28 GLN H H 7.46 0.02 1 176 17 28 GLN HA H 4.38 0.02 1 177 17 28 GLN HB2 H 1.88 0.02 1 178 17 28 GLN HB3 H 2.19 0.02 1 179 17 28 GLN HE21 H 7.36 0.02 1 180 17 28 GLN HE22 H 6.78 0.02 1 181 17 28 GLN HG2 H 2.34 0.02 1 182 17 28 GLN HG3 H 2.54 0.02 1 183 17 28 GLN C C 174.95 0.05 1 184 17 28 GLN CA C 55.94 0.05 1 185 17 28 GLN CB C 29.7 0.05 1 186 17 28 GLN CG C 34.07 0.05 1 187 17 28 GLN N N 117.1 0.1 1 188 18 29 ASN H H 7.04 0.02 1 189 18 29 ASN HA H 5 0.02 1 190 18 29 ASN HB2 H 2.34 0.02 1 191 18 29 ASN HB3 H 2.38 0.02 1 192 18 29 ASN HD21 H 8.64 0.02 1 193 18 29 ASN HD22 H 7.63 0.02 1 194 18 29 ASN C C 173.49 0.05 1 195 18 29 ASN CA C 52.12 0.05 1 196 18 29 ASN CB C 42.27 0.05 1 197 18 29 ASN N N 116.2 0.1 1 198 19 30 GLU H H 9.03 0.02 1 199 19 30 GLU HA H 4 0.02 1 200 19 30 GLU HB2 H 2.1 0.02 1 201 19 30 GLU HB3 H 2.19 0.02 1 202 19 30 GLU HG2 H 2.31 0.02 1 203 19 30 GLU HG3 H 2.46 0.02 1 204 19 30 GLU C C 176.07 0.05 1 205 19 30 GLU CA C 59.77 0.05 1 206 19 30 GLU CB C 29.97 0.05 1 207 19 30 GLU CG C 35.71 0.05 1 208 19 30 GLU N N 123.1 0.1 1 209 20 31 LEU H H 8.35 0.02 1 210 20 31 LEU HA H 5.46 0.02 1 211 20 31 LEU HB2 H 1.66 0.02 2 212 20 31 LEU HB3 H 1.66 0.02 2 213 20 31 LEU HD1 H 0.93 0.02 1 214 20 31 LEU HD2 H 0.89 0.02 1 215 20 31 LEU HG H 1.44 0.02 1 216 20 31 LEU C C 175.36 0.05 1 217 20 31 LEU CA C 53.76 0.05 1 218 20 31 LEU CB C 45.55 0.05 1 219 20 31 LEU CD1 C 24.77 0.05 1 220 20 31 LEU CD2 C 24.23 0.05 1 221 20 31 LEU CG C 27.23 0.05 1 222 20 31 LEU N N 118.7 0.1 1 223 21 32 VAL H H 9 0.02 1 224 21 32 VAL HA H 5.06 0.02 1 225 21 32 VAL HB H 1.73 0.02 1 226 21 32 VAL HG1 H 0.71 0.02 1 227 21 32 VAL HG2 H 0.61 0.02 1 228 21 32 VAL C C 173.19 0.05 1 229 21 32 VAL CA C 59.77 0.05 1 230 21 32 VAL CB C 37.08 0.05 1 231 21 32 VAL CG1 C 22.59 0.05 1 232 21 32 VAL CG2 C 21.22 0.05 1 233 21 32 VAL N N 127.3 0.1 1 234 22 33 ILE H H 9.34 0.02 1 235 22 33 ILE HA H 5.52 0.02 1 236 22 33 ILE HB H 1.59 0.02 1 237 22 33 ILE HD1 H 0.61 0.02 1 238 22 33 ILE HG12 H 1.42 0.02 1 239 22 33 ILE HG13 H 1.59 0.02 1 240 22 33 ILE HG2 H 0.14 0.02 1 241 22 33 ILE C C 171.64 0.05 1 242 22 33 ILE CA C 58.41 0.05 1 243 22 33 ILE CB C 40.91 0.05 1 244 22 33 ILE CD1 C 14.38 0.05 1 245 22 33 ILE CG1 C 28.05 0.05 1 246 22 33 ILE CG2 C 14.11 0.05 1 247 22 33 ILE N N 126.6 0.1 1 248 23 34 VAL H H 8.88 0.02 1 249 23 34 VAL HA H 4.37 0.02 1 250 23 34 VAL HB H 1.93 0.02 1 251 23 34 VAL HG1 H 0.77 0.02 1 252 23 34 VAL HG2 H -0.01 0.02 1 253 23 34 VAL C C 174.09 0.05 1 254 23 34 VAL CA C 59.77 0.05 1 255 23 34 VAL CB C 34.89 0.05 1 256 23 34 VAL CG1 C 21.49 0.05 1 257 23 34 VAL CG2 C 20.67 0.05 1 258 23 34 VAL N N 124.3 0.1 1 259 24 35 ASP H H 7.47 0.02 1 260 24 35 ASP HA H 4.39 0.02 1 261 24 35 ASP HB2 H 1.77 0.02 1 262 24 35 ASP HB3 H 2.53 0.02 1 263 24 35 ASP C C 174.78 0.05 1 264 24 35 ASP CA C 50.48 0.05 1 265 24 35 ASP CB C 39.27 0.05 1 266 24 35 ASP N N 123.5 0.1 1 267 25 36 PHE H H 9 0.02 1 268 25 36 PHE HA H 5.12 0.02 1 269 25 36 PHE HB2 H 2.53 0.02 1 270 25 36 PHE HB3 H 3.11 0.02 1 271 25 36 PHE HD1 H 7.04 0.02 3 272 25 36 PHE HD2 H 7.04 0.02 3 273 25 36 PHE HE1 H 7 0.02 3 274 25 36 PHE HE2 H 7 0.02 3 275 25 36 PHE HZ H 7.31 0.02 1 276 25 36 PHE C C 173.13 0.05 1 277 25 36 PHE CA C 57.31 0.05 1 278 25 36 PHE CB C 38.17 0.05 1 279 25 36 PHE N N 126.2 0.1 1 280 26 37 PHE H H 8.7 0.02 1 281 26 37 PHE HA H 5.12 0.02 1 282 26 37 PHE HB2 H 2.43 0.02 1 283 26 37 PHE HB3 H 3 0.02 1 284 26 37 PHE HD1 H 6.91 0.02 3 285 26 37 PHE HD2 H 6.91 0.02 3 286 26 37 PHE HE1 H 7.04 0.02 3 287 26 37 PHE HE2 H 7.04 0.02 3 288 26 37 PHE HZ H 7.29 0.02 1 289 26 37 PHE C C 170.5 0.05 1 290 26 37 PHE CA C 54.3 0.05 1 291 26 37 PHE CB C 42.82 0.05 1 292 26 37 PHE N N 120.5 0.1 1 293 27 38 ALA H H 6.23 0.02 1 294 27 38 ALA HA H 4.24 0.02 1 295 27 38 ALA HB H 0.26 0.02 1 296 27 38 ALA C C 178.72 0.05 1 297 27 38 ALA CA C 49.93 0.05 1 298 27 38 ALA CB C 22.04 0.05 1 299 27 38 ALA N N 117.4 0.1 1 300 28 39 GLU H H 9.91 0.02 1 301 28 39 GLU HA H 4.1 0.02 1 302 28 39 GLU HB2 H 2.05 0.02 2 303 28 39 GLU HB3 H 2.05 0.02 2 304 28 39 GLU HG2 H 2.33 0.02 2 305 28 39 GLU HG3 H 2.33 0.02 2 306 28 39 GLU C C 176.05 0.05 1 307 28 39 GLU CA C 58.41 0.05 1 308 28 39 GLU CB C 29.15 0.05 1 309 28 39 GLU CG C 35.16 0.05 1 310 28 39 GLU N N 125 0.1 1 311 29 40 TRP H H 6.56 0.02 1 312 29 40 TRP HA H 4.55 0.02 1 313 29 40 TRP HB2 H 3.16 0.02 1 314 29 40 TRP HB3 H 3.58 0.02 1 315 29 40 TRP HD1 H 7.36 0.02 1 316 29 40 TRP HE1 H 11.21 0.02 1 317 29 40 TRP HE3 H 7.39 0.02 1 318 29 40 TRP HH2 H 7.12 0.02 1 319 29 40 TRP HZ2 H 7.45 0.02 1 320 29 40 TRP HZ3 H 7.39 0.02 1 321 29 40 TRP C C 175.81 0.05 1 322 29 40 TRP CA C 53.21 0.05 1 323 29 40 TRP CB C 28.33 0.05 1 324 29 40 TRP N N 111.7 0.1 1 325 30 41 CYS H H 6.71 0.02 1 326 30 41 CYS HB2 H 1.57 0.02 1 327 30 41 CYS HB3 H 2.42 0.02 1 328 30 41 CYS C C 176.8 0.05 1 329 30 41 CYS N N 120.5 0.1 1 330 31 42 GLY H H 7.85 0.02 1 331 31 42 GLY HA2 H 4.07 0.02 1 332 31 42 GLY HA3 H 4.32 0.02 1 333 31 42 GLY CA C 48.29 0.05 1 334 31 42 GLY N N 115.6 0.1 1 335 32 43 PRO HA H 4.32 0.02 1 336 32 43 PRO HB2 H 1.8 0.02 1 337 32 43 PRO HB3 H 2.6 0.02 1 338 32 43 PRO HD2 H 3.88 0.02 1 339 32 43 PRO HD3 H 3.97 0.02 1 340 32 43 PRO HG2 H 2.07 0.02 1 341 32 43 PRO HG3 H 2.21 0.02 1 342 32 43 PRO C C 177.81 0.05 1 343 32 43 PRO CA C 64.97 0.05 1 344 32 43 PRO CB C 32.43 0.05 1 345 32 43 PRO CD C 51.84 0.05 1 346 32 43 PRO CG C 28.05 0.05 1 347 33 44 CYS H H 8.13 0.02 1 348 33 44 CYS HA H 4.23 0.02 1 349 33 44 CYS HB2 H 4.19 0.02 1 350 33 44 CYS HB3 H 3.15 0.02 1 351 33 44 CYS C C 176.11 0.05 1 352 33 44 CYS CA C 63.05 0.05 1 353 33 44 CYS CB C 34.07 0.05 1 354 33 44 CYS N N 109.8 0.1 1 355 34 45 LYS H H 7.81 0.02 1 356 34 45 LYS HA H 4.07 0.02 1 357 34 45 LYS HB2 H 1.98 0.02 1 358 34 45 LYS HB3 H 2.09 0.02 1 359 34 45 LYS HD2 H 1.71 0.02 1 360 34 45 LYS HD3 H 1.78 0.02 1 361 34 45 LYS HE2 H 3.02 0.02 1 362 34 45 LYS HE3 H 3.08 0.02 1 363 34 45 LYS HG2 H 1.51 0.02 1 364 34 45 LYS HG3 H 1.56 0.02 1 365 34 45 LYS C C 179.16 0.05 1 366 34 45 LYS CA C 58.68 0.05 1 367 34 45 LYS CB C 31.61 0.05 1 368 34 45 LYS CD C 28.6 0.05 1 369 34 45 LYS CE C 41.73 0.05 1 370 34 45 LYS CG C 25.05 0.05 1 371 34 45 LYS N N 121.3 0.1 1 372 35 46 ARG H H 7.81 0.02 1 373 35 46 ARG HA H 4.1 0.02 1 374 35 46 ARG HB2 H 1.95 0.02 1 375 35 46 ARG HB3 H 2.02 0.02 1 376 35 46 ARG HD2 H 3.24 0.02 1 377 35 46 ARG HD3 H 3.29 0.02 1 378 35 46 ARG HG2 H 1.72 0.02 1 379 35 46 ARG HG3 H 1.82 0.02 1 380 35 46 ARG C C 178.05 0.05 1 381 35 46 ARG CA C 58.68 0.05 1 382 35 46 ARG CB C 29.42 0.05 1 383 35 46 ARG CD C 42.55 0.05 1 384 35 46 ARG CG C 26.69 0.05 1 385 35 46 ARG N N 118.9 0.1 1 386 36 47 ILE H H 7.47 0.02 1 387 36 47 ILE HA H 4.69 0.02 1 388 36 47 ILE HB H 1.88 0.02 1 389 36 47 ILE HD1 H 0.86 0.02 1 390 36 47 ILE HG12 H 1.61 0.02 1 391 36 47 ILE HG13 H 2.04 0.02 1 392 36 47 ILE HG2 H 1.2 0.02 1 393 36 47 ILE C C 175.06 0.05 1 394 36 47 ILE CA C 60.32 0.05 1 395 36 47 ILE CB C 40.63 0.05 1 396 36 47 ILE CD1 C 14.66 0.05 1 397 36 47 ILE CG1 C 31.06 0.05 1 398 36 47 ILE CG2 C 16.57 0.05 1 399 36 47 ILE N N 115.2 0.1 1 400 37 48 ALA H H 7.3 0.02 1 401 37 48 ALA HA H 4.22 0.02 1 402 37 48 ALA HB H 1.51 0.02 1 403 37 48 ALA CA C 56.49 0.05 1 404 37 48 ALA CB C 15.2 0.05 1 405 37 48 ALA N N 126.1 0.1 1 406 38 49 PRO HA H 4.44 0.02 1 407 38 49 PRO HB2 H 2 0.02 1 408 38 49 PRO HB3 H 2.4 0.02 1 409 38 49 PRO HD2 H 3.83 0.02 2 410 38 49 PRO HD3 H 3.83 0.02 2 411 38 49 PRO HG2 H 2.01 0.02 1 412 38 49 PRO HG3 H 2.19 0.02 1 413 38 49 PRO C C 179.34 0.05 1 414 38 49 PRO CA C 65.79 0.05 1 415 38 49 PRO CB C 30.52 0.05 1 416 38 49 PRO CD C 50.48 0.05 1 417 38 49 PRO CG C 28.05 0.05 1 418 39 50 PHE H H 7.7 0.02 1 419 39 50 PHE HA H 4.51 0.02 1 420 39 50 PHE HB2 H 3.11 0.02 1 421 39 50 PHE HB3 H 3.47 0.02 1 422 39 50 PHE HD1 H 7.19 0.02 3 423 39 50 PHE HD2 H 7.19 0.02 3 424 39 50 PHE HE1 H 7.29 0.02 3 425 39 50 PHE HE2 H 7.29 0.02 3 426 39 50 PHE HZ H 7.03 0.02 1 427 39 50 PHE C C 177.84 0.05 1 428 39 50 PHE CA C 60.32 0.05 1 429 39 50 PHE CB C 38.99 0.05 1 430 39 50 PHE N N 120.8 0.1 1 431 40 51 TYR H H 8.59 0.02 1 432 40 51 TYR HA H 3.94 0.02 1 433 40 51 TYR HB2 H 3 0.02 1 434 40 51 TYR HB3 H 3.37 0.02 1 435 40 51 TYR HD1 H 7.25 0.02 3 436 40 51 TYR HD2 H 7.25 0.02 3 437 40 51 TYR HE1 H 6.92 0.02 3 438 40 51 TYR HE2 H 6.92 0.02 3 439 40 51 TYR C C 176.78 0.05 1 440 40 51 TYR CA C 62.23 0.05 1 441 40 51 TYR CB C 38.45 0.05 1 442 40 51 TYR N N 122.8 0.1 1 443 41 52 GLU H H 8.09 0.02 1 444 41 52 GLU HA H 3.62 0.02 1 445 41 52 GLU HB2 H 2.14 0.02 2 446 41 52 GLU HB3 H 2.14 0.02 2 447 41 52 GLU HG2 H 2.19 0.02 2 448 41 52 GLU HG3 H 2.19 0.02 2 449 41 52 GLU C C 179.85 0.05 1 450 41 52 GLU CA C 58.68 0.05 1 451 41 52 GLU CB C 28.6 0.05 1 452 41 52 GLU CG C 35.71 0.05 1 453 41 52 GLU N N 116.7 0.1 1 454 42 53 GLU H H 8.3 0.02 1 455 42 53 GLU HA H 3.83 0.02 1 456 42 53 GLU HB2 H 2.05 0.02 1 457 42 53 GLU HB3 H 2.13 0.02 1 458 42 53 GLU HG2 H 2.21 0.02 1 459 42 53 GLU HG3 H 2.26 0.02 1 460 42 53 GLU C C 180.2 0.05 1 461 42 53 GLU CA C 59.5 0.05 1 462 42 53 GLU CB C 28.6 0.05 1 463 42 53 GLU CG C 35.44 0.05 1 464 42 53 GLU N N 122.8 0.1 1 465 43 54 CYS H H 8.29 0.02 1 466 43 54 CYS HA H 3.93 0.02 1 467 43 54 CYS HB2 H 2.49 0.02 1 468 43 54 CYS HB3 H 3.05 0.02 1 469 43 54 CYS C C 176.24 0.05 1 470 43 54 CYS CA C 64.15 0.05 1 471 43 54 CYS CB C 26.69 0.05 1 472 43 54 CYS N N 117.7 0.1 1 473 44 55 SER H H 7.23 0.02 1 474 44 55 SER HA H 3.62 0.02 1 475 44 55 SER HB2 H 2.75 0.02 1 476 44 55 SER HB3 H 2.89 0.02 1 477 44 55 SER HG H 5.78 0.02 1 478 44 55 SER C C 174.54 0.05 1 479 44 55 SER CA C 61.14 0.05 1 480 44 55 SER CB C 62.23 0.05 1 481 44 55 SER N N 118.7 0.1 1 482 45 56 LYS H H 6.63 0.02 1 483 45 56 LYS HA H 3.94 0.02 1 484 45 56 LYS HB2 H 1.7 0.02 1 485 45 56 LYS HB3 H 1.78 0.02 1 486 45 56 LYS HD2 H 1.53 0.02 2 487 45 56 LYS HD3 H 1.53 0.02 2 488 45 56 LYS HE2 H 2.79 0.02 2 489 45 56 LYS HE3 H 2.79 0.02 2 490 45 56 LYS HG2 H 1.28 0.02 1 491 45 56 LYS HG3 H 1.4 0.02 1 492 45 56 LYS C C 177.13 0.05 1 493 45 56 LYS CA C 57.04 0.05 1 494 45 56 LYS CB C 32.43 0.05 1 495 45 56 LYS CD C 28.87 0.05 1 496 45 56 LYS CE C 41.73 0.05 1 497 45 56 LYS CG C 24.77 0.05 1 498 45 56 LYS N N 118.7 0.1 1 499 46 57 THR H H 7.15 0.02 1 500 46 57 THR HA H 3.95 0.02 1 501 46 57 THR HB H 3.6 0.02 1 502 46 57 THR HG2 H 0.45 0.02 1 503 46 57 THR C C 174.91 0.05 1 504 46 57 THR CA C 63.87 0.05 1 505 46 57 THR CB C 69.89 0.05 1 506 46 57 THR CG2 C 20.13 0.05 1 507 46 57 THR N N 114.3 0.1 1 508 47 58 TYR H H 7.91 0.02 1 509 47 58 TYR HA H 4.92 0.02 1 510 47 58 TYR HB2 H 2.88 0.02 1 511 47 58 TYR HB3 H 2.99 0.02 1 512 47 58 TYR HD1 H 7.26 0.02 3 513 47 58 TYR HD2 H 7.26 0.02 3 514 47 58 TYR HE1 H 6.78 0.02 3 515 47 58 TYR HE2 H 6.78 0.02 3 516 47 58 TYR C C 176.61 0.05 1 517 47 58 TYR CA C 57.31 0.05 1 518 47 58 TYR CB C 35.44 0.05 1 519 47 58 TYR N N 123.6 0.1 1 520 48 59 THR H H 7.19 0.02 1 521 48 59 THR HA H 4.3 0.02 1 522 48 59 THR HB H 4.45 0.02 1 523 48 59 THR HG2 H 1.12 0.02 1 524 48 59 THR C C 176.37 0.05 1 525 48 59 THR CA C 63.05 0.05 1 526 48 59 THR CB C 68.52 0.05 1 527 48 59 THR CG2 C 21.77 0.05 1 528 48 59 THR N N 107.7 0.1 1 529 49 60 LYS H H 8.76 0.02 1 530 49 60 LYS HA H 4.3 0.02 1 531 49 60 LYS HB2 H 1.81 0.02 1 532 49 60 LYS HB3 H 1.97 0.02 1 533 49 60 LYS HD2 H 1.69 0.02 2 534 49 60 LYS HD3 H 1.69 0.02 2 535 49 60 LYS HE2 H 2.99 0.02 2 536 49 60 LYS HE3 H 2.99 0.02 2 537 49 60 LYS HG2 H 1.5 0.02 1 538 49 60 LYS HG3 H 1.63 0.02 1 539 49 60 LYS HZ H 7.83 0.02 1 540 49 60 LYS C C 174.98 0.05 1 541 49 60 LYS CA C 57.59 0.05 1 542 49 60 LYS CB C 32.43 0.05 1 543 49 60 LYS CD C 28.87 0.05 1 544 49 60 LYS CE C 41.45 0.05 1 545 49 60 LYS CG C 25.59 0.05 1 546 49 60 LYS N N 120.9 0.1 1 547 50 61 MET H H 7.83 0.02 1 548 50 61 MET HA H 4.56 0.02 1 549 50 61 MET HB2 H 1.71 0.02 1 550 50 61 MET HB3 H 1.98 0.02 1 551 50 61 MET HE H 2.05 0.02 1 552 50 61 MET HG2 H 1.78 0.02 1 553 50 61 MET HG3 H 1.98 0.02 1 554 50 61 MET C C 173.16 0.05 1 555 50 61 MET CA C 53.48 0.05 1 556 50 61 MET CB C 38.17 0.05 1 557 50 61 MET CG C 31.34 0.05 1 558 50 61 MET N N 119 0.1 1 559 51 62 VAL H H 8.23 0.02 1 560 51 62 VAL HA H 4.22 0.02 1 561 51 62 VAL HB H 1.99 0.02 1 562 51 62 VAL HG1 H 0.94 0.02 1 563 51 62 VAL HG2 H 0.83 0.02 1 564 51 62 VAL C C 174.71 0.05 1 565 51 62 VAL CA C 61.69 0.05 1 566 51 62 VAL CB C 32.16 0.05 1 567 51 62 VAL CG1 C 22.04 0.05 1 568 51 62 VAL CG2 C 21.77 0.05 1 569 51 62 VAL N N 126.5 0.1 1 570 52 63 PHE H H 9.55 0.02 1 571 52 63 PHE HA H 5.16 0.02 1 572 52 63 PHE HB2 H 2.21 0.02 1 573 52 63 PHE HB3 H 3.28 0.02 1 574 52 63 PHE HD1 H 6.6 0.02 3 575 52 63 PHE HD2 H 6.6 0.02 3 576 52 63 PHE HE1 H 7.12 0.02 3 577 52 63 PHE HE2 H 7.12 0.02 3 578 52 63 PHE HZ H 6.85 0.02 1 579 52 63 PHE C C 175.92 0.05 1 580 52 63 PHE CA C 55.67 0.05 1 581 52 63 PHE CB C 40.09 0.05 1 582 52 63 PHE N N 129.1 0.1 1 583 53 64 ILE H H 8.99 0.02 1 584 53 64 ILE HA H 5.67 0.02 1 585 53 64 ILE HB H 2.06 0.02 1 586 53 64 ILE HD1 H 0.61 0.02 1 587 53 64 ILE HG12 H 1.06 0.02 1 588 53 64 ILE HG13 H 1.16 0.02 1 589 53 64 ILE HG2 H 0.91 0.02 1 590 53 64 ILE C C 176.78 0.05 1 591 53 64 ILE CA C 58.41 0.05 1 592 53 64 ILE CB C 42 0.05 1 593 53 64 ILE CD1 C 13.02 0.05 1 594 53 64 ILE CG1 C 26.69 0.05 1 595 53 64 ILE CG2 C 18.76 0.05 1 596 53 64 ILE N N 114.9 0.1 1 597 54 65 LYS H H 8.99 0.02 1 598 54 65 LYS HA H 5.31 0.02 1 599 54 65 LYS HB2 H 1.83 0.02 1 600 54 65 LYS HB3 H 1.86 0.02 1 601 54 65 LYS HD2 H 1.29 0.02 2 602 54 65 LYS HD3 H 1.29 0.02 2 603 54 65 LYS HE2 H 2.33 0.02 1 604 54 65 LYS HE3 H 2.38 0.02 1 605 54 65 LYS HG2 H 1.42 0.02 1 606 54 65 LYS HG3 H 1.44 0.02 1 607 54 65 LYS C C 172.72 0.05 1 608 54 65 LYS CA C 54.85 0.05 1 609 54 65 LYS CB C 36.26 0.05 1 610 54 65 LYS CD C 29.42 0.05 1 611 54 65 LYS CE C 41.18 0.05 1 612 54 65 LYS CG C 24.23 0.05 1 613 54 65 LYS N N 123 0.1 1 614 55 66 VAL H H 8.75 0.02 1 615 55 66 VAL HA H 4.24 0.02 1 616 55 66 VAL HB H 1.49 0.02 1 617 55 66 VAL HG1 H 0.61 0.02 2 618 55 66 VAL HG2 H 0.61 0.02 2 619 55 66 VAL C C 171.9 0.05 1 620 55 66 VAL CA C 60.87 0.05 1 621 55 66 VAL CB C 35.98 0.05 1 622 55 66 VAL CG1 C 21.49 0.05 1 623 55 66 VAL CG2 C 20.4 0.05 1 624 55 66 VAL N N 121.7 0.1 1 625 56 67 ASP H H 9.06 0.02 1 626 56 67 ASP HA H 3.73 0.02 1 627 56 67 ASP HB2 H 2.02 0.02 1 628 56 67 ASP HB3 H 2.81 0.02 1 629 56 67 ASP C C 177.9 0.05 1 630 56 67 ASP CA C 51.57 0.05 1 631 56 67 ASP CB C 40.09 0.05 1 632 56 67 ASP N N 129.1 0.1 1 633 57 68 VAL H H 8.54 0.02 1 634 57 68 VAL HA H 3.73 0.02 1 635 57 68 VAL HB H 2.23 0.02 1 636 57 68 VAL HG1 H 0.97 0.02 1 637 57 68 VAL HG2 H 0.8 0.02 1 638 57 68 VAL C C 177.83 0.05 1 639 57 68 VAL CA C 62.78 0.05 1 640 57 68 VAL CB C 30.79 0.05 1 641 57 68 VAL CG1 C 22.04 0.05 1 642 57 68 VAL CG2 C 16.84 0.05 1 643 57 68 VAL N N 120.1 0.1 1 644 58 69 ASP H H 8.51 0.02 1 645 58 69 ASP HA H 4.64 0.02 1 646 58 69 ASP HB2 H 2.72 0.02 1 647 58 69 ASP HB3 H 2.81 0.02 1 648 58 69 ASP C C 179.49 0.05 1 649 58 69 ASP CA C 55.67 0.05 1 650 58 69 ASP CB C 40.63 0.05 1 651 58 69 ASP N N 119.8 0.1 1 652 59 70 GLU H H 7.73 0.02 1 653 59 70 GLU HA H 4.26 0.02 1 654 59 70 GLU HB2 H 1.89 0.02 1 655 59 70 GLU HB3 H 2.3 0.02 1 656 59 70 GLU HG2 H 2.2 0.02 1 657 59 70 GLU HG3 H 2.3 0.02 1 658 59 70 GLU C C 177.14 0.05 1 659 59 70 GLU CA C 57.04 0.05 1 660 59 70 GLU CB C 30.79 0.05 1 661 59 70 GLU CG C 35.44 0.05 1 662 59 70 GLU N N 120.5 0.1 1 663 60 71 VAL H H 7.7 0.02 1 664 60 71 VAL HA H 4.44 0.02 1 665 60 71 VAL HB H 2 0.02 1 666 60 71 VAL HG1 H 0.74 0.02 1 667 60 71 VAL HG2 H 0.83 0.02 1 668 60 71 VAL C C 176.19 0.05 1 669 60 71 VAL CA C 58.95 0.05 1 670 60 71 VAL CB C 28.87 0.05 1 671 60 71 VAL CG1 C 23.68 0.05 1 672 60 71 VAL CG2 C 20.67 0.05 1 673 60 71 VAL N N 120.6 0.1 1 674 61 72 SER H H 7.87 0.02 1 675 61 72 SER HA H 4.13 0.02 1 676 61 72 SER HB2 H 3.92 0.02 2 677 61 72 SER HB3 H 3.92 0.02 2 678 61 72 SER C C 176.74 0.05 1 679 61 72 SER CA C 62.23 0.05 1 680 61 72 SER CB C 62.51 0.05 1 681 61 72 SER N N 118.8 0.1 1 682 62 73 GLU H H 9.65 0.02 1 683 62 73 GLU HA H 4.13 0.02 1 684 62 73 GLU HB2 H 1.92 0.02 1 685 62 73 GLU HB3 H 2.04 0.02 1 686 62 73 GLU HG2 H 2.37 0.02 1 687 62 73 GLU HG3 H 2.43 0.02 1 688 62 73 GLU C C 179.64 0.05 1 689 62 73 GLU CA C 59.5 0.05 1 690 62 73 GLU CB C 29.42 0.05 1 691 62 73 GLU CG C 36.53 0.05 1 692 62 73 GLU N N 121.5 0.1 1 693 63 74 VAL H H 7.14 0.02 1 694 63 74 VAL HA H 3.7 0.02 1 695 63 74 VAL HB H 1.88 0.02 1 696 63 74 VAL HG1 H 0.63 0.02 1 697 63 74 VAL HG2 H 0.33 0.02 1 698 63 74 VAL C C 176.35 0.05 1 699 63 74 VAL CA C 64.69 0.05 1 700 63 74 VAL CB C 31.06 0.05 1 701 63 74 VAL CG1 C 22.86 0.05 1 702 63 74 VAL CG2 C 20.67 0.05 1 703 63 74 VAL N N 117.8 0.1 1 704 64 75 THR H H 7.67 0.02 1 705 64 75 THR HA H 3.31 0.02 1 706 64 75 THR HB H 4.26 0.02 1 707 64 75 THR HG2 H 1.12 0.02 1 708 64 75 THR C C 175.92 0.05 1 709 64 75 THR CA C 66.06 0.05 1 710 64 75 THR CB C 67.43 0.05 1 711 64 75 THR CG2 C 22.31 0.05 1 712 64 75 THR N N 116.9 0.1 1 713 65 76 GLU H H 7.83 0.02 1 714 65 76 GLU HA H 4.11 0.02 1 715 65 76 GLU HB2 H 1.99 0.02 2 716 65 76 GLU HB3 H 1.99 0.02 2 717 65 76 GLU HG2 H 2.2 0.02 1 718 65 76 GLU HG3 H 2.31 0.02 1 719 65 76 GLU C C 179.42 0.05 1 720 65 76 GLU CA C 58.41 0.05 1 721 65 76 GLU CB C 29.42 0.05 1 722 65 76 GLU CG C 35.71 0.05 1 723 65 76 GLU N N 118.3 0.1 1 724 66 77 LYS H H 7.71 0.02 1 725 66 77 LYS HA H 4.07 0.02 1 726 66 77 LYS HB2 H 1.9 0.02 1 727 66 77 LYS HB3 H 1.99 0.02 1 728 66 77 LYS HD2 H 1.71 0.02 2 729 66 77 LYS HD3 H 1.71 0.02 2 730 66 77 LYS HE2 H 3.01 0.02 2 731 66 77 LYS HE3 H 3.01 0.02 2 732 66 77 LYS HG2 H 1.57 0.02 2 733 66 77 LYS HG3 H 1.57 0.02 2 734 66 77 LYS C C 178.33 0.05 1 735 66 77 LYS CA C 58.95 0.05 1 736 66 77 LYS CB C 32.43 0.05 1 737 66 77 LYS CD C 28.87 0.05 1 738 66 77 LYS CE C 41.45 0.05 1 739 66 77 LYS CG C 24.77 0.05 1 740 66 77 LYS N N 120.6 0.1 1 741 67 78 GLU H H 8.2 0.02 1 742 67 78 GLU HA H 4.24 0.02 1 743 67 78 GLU HB2 H 1.43 0.02 1 744 67 78 GLU HB3 H 1.88 0.02 1 745 67 78 GLU HG2 H 2.26 0.02 2 746 67 78 GLU HG3 H 2.26 0.02 2 747 67 78 GLU C C 175.12 0.05 1 748 67 78 GLU CA C 54.58 0.05 1 749 67 78 GLU CB C 28.6 0.05 1 750 67 78 GLU CG C 36.53 0.05 1 751 67 78 GLU N N 113.7 0.1 1 752 68 79 ASN H H 7.6 0.02 1 753 68 79 ASN HA H 4.24 0.02 1 754 68 79 ASN HB2 H 2.52 0.02 1 755 68 79 ASN HB3 H 3.04 0.02 1 756 68 79 ASN HD21 H 7.47 0.02 1 757 68 79 ASN HD22 H 6.67 0.02 1 758 68 79 ASN C C 173.64 0.05 1 759 68 79 ASN CA C 53.21 0.05 1 760 68 79 ASN CB C 36.53 0.05 1 761 68 79 ASN N N 117.1 0.1 1 762 69 80 ILE H H 7.89 0.02 1 763 69 80 ILE HA H 4.11 0.02 1 764 69 80 ILE HB H 1.93 0.02 1 765 69 80 ILE HD1 H -0.29 0.02 1 766 69 80 ILE HG12 H 0.25 0.02 1 767 69 80 ILE HG13 H 1.1 0.02 1 768 69 80 ILE HG2 H 0.69 0.02 1 769 69 80 ILE C C 177.17 0.05 1 770 69 80 ILE CA C 58.41 0.05 1 771 69 80 ILE CB C 34.34 0.05 1 772 69 80 ILE CD1 C 8.09 0.05 1 773 69 80 ILE CG1 C 26.14 0.05 1 774 69 80 ILE CG2 C 17.12 0.05 1 775 69 80 ILE N N 118.8 0.1 1 776 70 81 THR H H 8.84 0.02 1 777 70 81 THR HA H 4.43 0.02 1 778 70 81 THR HB H 4.37 0.02 1 779 70 81 THR HG2 H 1.04 0.02 1 780 70 81 THR C C 174.05 0.05 1 781 70 81 THR CA C 61.14 0.05 1 782 70 81 THR CB C 70.16 0.05 1 783 70 81 THR CG2 C 20.95 0.05 1 784 70 81 THR N N 118.4 0.1 1 785 71 82 SER H H 7.68 0.02 1 786 71 82 SER HA H 4.37 0.02 1 787 71 82 SER HB2 H 3.7 0.02 1 788 71 82 SER HB3 H 3.78 0.02 1 789 71 82 SER HG H 5.48 0.02 1 790 71 82 SER C C 172.98 0.05 1 791 71 82 SER CA C 57.86 0.05 1 792 71 82 SER CB C 63.33 0.05 1 793 71 82 SER N N 117 0.1 1 794 72 83 MET H H 8.75 0.02 1 795 72 83 MET HA H 5 0.02 1 796 72 83 MET HB2 H 2.21 0.02 1 797 72 83 MET HB3 H 2.4 0.02 1 798 72 83 MET HE H 2.05 0.02 1 799 72 83 MET HG2 H 1.77 0.02 1 800 72 83 MET HG3 H 2.01 0.02 1 801 72 83 MET CA C 51.84 0.05 1 802 72 83 MET CB C 32.7 0.05 1 803 72 83 MET CG C 33.52 0.05 1 804 72 83 MET N N 121.6 0.1 1 805 73 84 PRO HA H 5.14 0.02 1 806 73 84 PRO HB2 H 1.53 0.02 1 807 73 84 PRO HB3 H 2.3 0.02 1 808 73 84 PRO HD2 H 3.37 0.02 1 809 73 84 PRO HD3 H 3.7 0.02 1 810 73 84 PRO HG2 H 1.72 0.02 1 811 73 84 PRO HG3 H 1.87 0.02 1 812 73 84 PRO C C 176.73 0.05 1 813 73 84 PRO CA C 63.6 0.05 1 814 73 84 PRO CB C 34.07 0.05 1 815 73 84 PRO CD C 49.66 0.05 1 816 74 85 THR H H 8.11 0.02 1 817 74 85 THR HA H 4.91 0.02 1 818 74 85 THR HB H 3.9 0.02 1 819 74 85 THR HG1 H 5.46 0.02 1 820 74 85 THR HG2 H 1.16 0.02 1 821 74 85 THR C C 171.58 0.05 1 822 74 85 THR CA C 62.78 0.05 1 823 74 85 THR CB C 72.35 0.05 1 824 74 85 THR CG2 C 21.49 0.05 1 825 74 85 THR N N 116.3 0.1 1 826 75 86 PHE H H 9.66 0.02 1 827 75 86 PHE HA H 6.27 0.02 1 828 75 86 PHE HB2 H 2.74 0.02 1 829 75 86 PHE HB3 H 2.96 0.02 1 830 75 86 PHE HD1 H 7.04 0.02 3 831 75 86 PHE HD2 H 7.04 0.02 3 832 75 86 PHE HE1 H 6.91 0.02 3 833 75 86 PHE HE2 H 6.91 0.02 3 834 75 86 PHE C C 175.97 0.05 1 835 75 86 PHE CA C 55.4 0.05 1 836 75 86 PHE CB C 41.18 0.05 1 837 75 86 PHE N N 124.7 0.1 1 838 76 87 LYS H H 8.88 0.02 1 839 76 87 LYS HA H 5.45 0.02 1 840 76 87 LYS HB2 H 1.66 0.02 1 841 76 87 LYS HB3 H 1.91 0.02 1 842 76 87 LYS HD2 H 1.73 0.02 1 843 76 87 LYS HD3 H 1.78 0.02 1 844 76 87 LYS HE2 H 2.81 0.02 1 845 76 87 LYS HE3 H 2.83 0.02 1 846 76 87 LYS HG2 H 1.53 0.02 1 847 76 87 LYS HG3 H 1.78 0.02 1 848 76 87 LYS C C 174.44 0.05 1 849 76 87 LYS CA C 55.12 0.05 1 850 76 87 LYS CB C 37.62 0.05 1 851 76 87 LYS CD C 29.15 0.05 1 852 76 87 LYS CE C 41.45 0.05 1 853 76 87 LYS CG C 26.14 0.05 1 854 76 87 LYS N N 120.1 0.1 1 855 77 88 VAL H H 8.04 0.02 1 856 77 88 VAL HA H 4.79 0.02 1 857 77 88 VAL HB H 1.23 0.02 1 858 77 88 VAL HG1 H 0.67 0.02 1 859 77 88 VAL HG2 H 0.04 0.02 1 860 77 88 VAL C C 174.22 0.05 1 861 77 88 VAL CA C 60.59 0.05 1 862 77 88 VAL CB C 33.52 0.05 1 863 77 88 VAL CG1 C 20.95 0.05 1 864 77 88 VAL CG2 C 19.58 0.05 1 865 77 88 VAL N N 120.8 0.1 1 866 78 89 TYR H H 9.86 0.02 1 867 78 89 TYR HA H 4.86 0.02 1 868 78 89 TYR HB2 H 2.38 0.02 1 869 78 89 TYR HB3 H 2.68 0.02 1 870 78 89 TYR HD1 H 6.63 0.02 3 871 78 89 TYR HD2 H 6.63 0.02 3 872 78 89 TYR HE1 H 6.78 0.02 3 873 78 89 TYR HE2 H 6.78 0.02 3 874 78 89 TYR C C 173.84 0.05 1 875 78 89 TYR CA C 56.22 0.05 1 876 78 89 TYR CB C 40.36 0.05 1 877 78 89 TYR N N 128.2 0.1 1 878 79 90 LYS H H 8.69 0.02 1 879 79 90 LYS HA H 5.63 0.02 1 880 79 90 LYS HB2 H 1.27 0.02 1 881 79 90 LYS HB3 H 1.83 0.02 1 882 79 90 LYS HD2 H 1.79 0.02 2 883 79 90 LYS HD3 H 1.79 0.02 2 884 79 90 LYS HE2 H 3.08 0.02 2 885 79 90 LYS HE3 H 3.08 0.02 2 886 79 90 LYS HG2 H 1.38 0.02 1 887 79 90 LYS HG3 H 1.44 0.02 1 888 79 90 LYS C C 177 0.05 1 889 79 90 LYS CA C 53.21 0.05 1 890 79 90 LYS CB C 36.26 0.05 1 891 79 90 LYS CD C 29.42 0.05 1 892 79 90 LYS CE C 41.73 0.05 1 893 79 90 LYS CG C 25.05 0.05 1 894 79 90 LYS N N 121.8 0.1 1 895 80 91 ASN H H 10.15 0.02 1 896 80 91 ASN HA H 4.58 0.02 1 897 80 91 ASN HB2 H 2.85 0.02 1 898 80 91 ASN HB3 H 3.1 0.02 1 899 80 91 ASN HD21 H 7.17 0.02 1 900 80 91 ASN HD22 H 7.81 0.02 1 901 80 91 ASN C C 176.17 0.05 1 902 80 91 ASN CA C 54.58 0.05 1 903 80 91 ASN CB C 37.35 0.05 1 904 80 91 ASN N N 125.5 0.1 1 905 81 92 GLY H H 9.52 0.02 1 906 81 92 GLY HA2 H 3.55 0.02 1 907 81 92 GLY HA3 H 4.23 0.02 1 908 81 92 GLY C C 174.25 0.05 1 909 81 92 GLY CA C 45.01 0.05 1 910 81 92 GLY N N 104.9 0.1 1 911 82 93 SER H H 7.63 0.02 1 912 82 93 SER HA H 5.01 0.02 1 913 82 93 SER HB2 H 3.69 0.02 1 914 82 93 SER HB3 H 3.85 0.02 1 915 82 93 SER C C 172.76 0.05 1 916 82 93 SER CA C 56.77 0.05 1 917 82 93 SER CB C 65.24 0.05 1 918 82 93 SER N N 114.5 0.1 1 919 83 94 SER H H 9.13 0.02 1 920 83 94 SER HA H 4.07 0.02 1 921 83 94 SER HB2 H 3.41 0.02 1 922 83 94 SER HB3 H 3.56 0.02 1 923 83 94 SER C C 176.24 0.05 1 924 83 94 SER CA C 57.86 0.05 1 925 83 94 SER CB C 62.51 0.05 1 926 83 94 SER N N 120.2 0.1 1 927 84 95 VAL H H 8.94 0.02 1 928 84 95 VAL HA H 4.6 0.02 1 929 84 95 VAL HB H 2.42 0.02 1 930 84 95 VAL HG1 H 0.96 0.02 1 931 84 95 VAL HG2 H 0.48 0.02 1 932 84 95 VAL C C 175.12 0.05 1 933 84 95 VAL CA C 60.05 0.05 1 934 84 95 VAL CB C 34.07 0.05 1 935 84 95 VAL CG1 C 22.31 0.05 1 936 84 95 VAL CG2 C 19.03 0.05 1 937 84 95 VAL N N 118.2 0.1 1 938 85 96 ASP H H 7.51 0.02 1 939 85 96 ASP HA H 4.76 0.02 1 940 85 96 ASP HB2 H 2.42 0.02 1 941 85 96 ASP HB3 H 2.53 0.02 1 942 85 96 ASP C C 175 0.05 1 943 85 96 ASP CA C 54.3 0.05 1 944 85 96 ASP CB C 46.63 0.05 1 945 85 96 ASP N N 122.1 0.1 1 946 86 97 THR H H 8.59 0.02 1 947 86 97 THR HA H 5.25 0.02 1 948 86 97 THR HB H 3.89 0.02 1 949 86 97 THR HG2 H 1.15 0.02 1 950 86 97 THR C C 172.46 0.05 1 951 86 97 THR CA C 61.69 0.05 1 952 86 97 THR CB C 72.35 0.05 1 953 86 97 THR CG2 C 21.49 0.05 1 954 86 97 THR N N 116.3 0.1 1 955 87 98 LEU H H 9.77 0.02 1 956 87 98 LEU HA H 4.83 0.02 1 957 87 98 LEU HB2 H 1.53 0.02 1 958 87 98 LEU HB3 H 1.93 0.02 1 959 87 98 LEU HD1 H 0.78 0.02 1 960 87 98 LEU HD2 H 1.02 0.02 1 961 87 98 LEU HG H 1.67 0.02 1 962 87 98 LEU C C 173.75 0.05 1 963 87 98 LEU CA C 53.76 0.05 1 964 87 98 LEU CB C 46.65 0.05 1 965 87 98 LEU CD1 C 26.14 0.05 1 966 87 98 LEU CD2 C 23.13 0.05 1 967 87 98 LEU CG C 27.23 0.05 1 968 87 98 LEU N N 129.6 0.1 1 969 88 99 LEU H H 8.88 0.02 1 970 88 99 LEU HA H 4.89 0.02 1 971 88 99 LEU HB2 H 1.49 0.02 1 972 88 99 LEU HB3 H 1.74 0.02 2 973 88 99 LEU HD1 H 0.89 0.02 1 974 88 99 LEU HD2 H 0.77 0.02 1 975 88 99 LEU HG H 1.74 0.02 1 976 88 99 LEU C C 177.57 0.05 1 977 88 99 LEU CA C 53.76 0.05 1 978 88 99 LEU CB C 41.73 0.05 1 979 88 99 LEU CD1 C 24.77 0.05 1 980 88 99 LEU CD2 C 23.95 0.05 1 981 88 99 LEU CG C 27.23 0.05 1 982 88 99 LEU N N 128.1 0.1 1 983 89 100 GLY H H 8.03 0.02 1 984 89 100 GLY HA2 H 3.7 0.02 1 985 89 100 GLY HA3 H 4.35 0.02 1 986 89 100 GLY C C 172.12 0.05 1 987 89 100 GLY CA C 44.46 0.05 1 988 89 100 GLY N N 110.2 0.1 1 989 90 101 ALA H H 8.36 0.02 1 990 90 101 ALA HA H 4.5 0.02 1 991 90 101 ALA HB H 1.31 0.02 1 992 90 101 ALA C C 175.34 0.05 1 993 90 101 ALA CA C 50.2 0.05 1 994 90 101 ALA CB C 19.03 0.05 1 995 90 101 ALA N N 120 0.1 1 996 91 102 ASN H H 7.68 0.02 1 997 91 102 ASN HA H 4.79 0.02 1 998 91 102 ASN HB2 H 2.74 0.02 1 999 91 102 ASN HB3 H 2.83 0.02 1 1000 91 102 ASN HD21 H 7.73 0.02 1 1001 91 102 ASN HD22 H 7.08 0.02 1 1002 91 102 ASN C C 174.58 0.05 1 1003 91 102 ASN CA C 52.39 0.05 1 1004 91 102 ASN CB C 39.27 0.05 1 1005 91 102 ASN N N 121.4 0.1 1 1006 92 103 ASP H H 8.87 0.02 1 1007 92 103 ASP HA H 3.79 0.02 1 1008 92 103 ASP HB2 H 1.72 0.02 1 1009 92 103 ASP HB3 H 1.87 0.02 1 1010 92 103 ASP C C 177.19 0.05 1 1011 92 103 ASP CA C 57.59 0.05 1 1012 92 103 ASP CB C 38.17 0.05 1 1013 92 103 ASP N N 126.1 0.1 1 1014 93 104 SER H H 8.15 0.02 1 1015 93 104 SER HA H 4.12 0.02 1 1016 93 104 SER HB2 H 3.87 0.02 1 1017 93 104 SER HB3 H 3.9 0.02 1 1018 93 104 SER C C 177.1 0.05 1 1019 93 104 SER CA C 61.41 0.05 1 1020 93 104 SER CB C 62.51 0.05 1 1021 93 104 SER N N 115 0.1 1 1022 94 105 ALA H H 7.93 0.02 1 1023 94 105 ALA HA H 4.11 0.02 1 1024 94 105 ALA HB H 1.45 0.02 1 1025 94 105 ALA C C 180.3 0.05 1 1026 94 105 ALA CA C 54.03 0.05 1 1027 94 105 ALA CB C 18.21 0.05 1 1028 94 105 ALA N N 124.9 0.1 1 1029 95 106 LEU H H 8.26 0.02 1 1030 95 106 LEU HA H 3.83 0.02 1 1031 95 106 LEU HB2 H 1.08 0.02 1 1032 95 106 LEU HB3 H 2.05 0.02 1 1033 95 106 LEU HD1 H 0.74 0.02 1 1034 95 106 LEU HD2 H 0.18 0.02 1 1035 95 106 LEU HG H 1.51 0.02 1 1036 95 106 LEU C C 177.29 0.05 1 1037 95 106 LEU CA C 57.31 0.05 1 1038 95 106 LEU CB C 40.63 0.05 1 1039 95 106 LEU CD1 C 26.14 0.05 1 1040 95 106 LEU CD2 C 21.49 0.05 1 1041 95 106 LEU CG C 26.41 0.05 1 1042 95 106 LEU N N 121.9 0.1 1 1043 96 107 LYS H H 8.38 0.02 1 1044 96 107 LYS HA H 3.83 0.02 1 1045 96 107 LYS HB2 H 2.05 0.02 1 1046 96 107 LYS HB3 H 2.12 0.02 1 1047 96 107 LYS HD2 H 1.8 0.02 1 1048 96 107 LYS HD3 H 1.87 0.02 1 1049 96 107 LYS HE2 H 3.11 0.02 2 1050 96 107 LYS HE3 H 3.11 0.02 2 1051 96 107 LYS HG2 H 1.45 0.02 1 1052 96 107 LYS HG3 H 1.57 0.02 1 1053 96 107 LYS C C 177.57 0.05 1 1054 96 107 LYS CA C 60.32 0.05 1 1055 96 107 LYS CB C 32.16 0.05 1 1056 96 107 LYS CD C 29.42 0.05 1 1057 96 107 LYS CE C 41.73 0.05 1 1058 96 107 LYS CG C 24.77 0.05 1 1059 96 107 LYS N N 119.7 0.1 1 1060 97 108 GLN H H 7.81 0.02 1 1061 97 108 GLN HA H 3.98 0.02 1 1062 97 108 GLN HB2 H 2.09 0.02 2 1063 97 108 GLN HB3 H 2.09 0.02 2 1064 97 108 GLN HE21 H 7.42 0.02 1 1065 97 108 GLN HE22 H 6.84 0.02 1 1066 97 108 GLN HG2 H 2.34 0.02 1 1067 97 108 GLN HG3 H 2.52 0.02 1 1068 97 108 GLN C C 178.31 0.05 1 1069 97 108 GLN CA C 58.68 0.05 1 1070 97 108 GLN CB C 28.33 0.05 1 1071 97 108 GLN CG C 34.07 0.05 1 1072 97 108 GLN N N 115.8 0.1 1 1073 98 109 LEU H H 7.83 0.02 1 1074 98 109 LEU HA H 4.13 0.02 1 1075 98 109 LEU HB2 H 1.6 0.02 1 1076 98 109 LEU HB3 H 2.13 0.02 1 1077 98 109 LEU HD1 H 0.78 0.02 1 1078 98 109 LEU HD2 H 1.01 0.02 1 1079 98 109 LEU HG H 1.42 0.02 1 1080 98 109 LEU C C 177.23 0.05 1 1081 98 109 LEU CA C 57.86 0.05 1 1082 98 109 LEU CB C 41.45 0.05 1 1083 98 109 LEU CD1 C 26.41 0.05 1 1084 98 109 LEU CD2 C 23.68 0.05 1 1085 98 109 LEU CG C 26.69 0.05 1 1086 98 109 LEU N N 122.2 0.1 1 1087 99 110 ILE H H 8 0.02 1 1088 99 110 ILE HA H 3.2 0.02 1 1089 99 110 ILE HB H 1.46 0.02 1 1090 99 110 ILE HD1 H 0.15 0.02 1 1091 99 110 ILE HG12 H 0.62 0.02 1 1092 99 110 ILE HG13 H 1.58 0.02 1 1093 99 110 ILE HG2 H 0.83 0.02 1 1094 99 110 ILE C C 179.05 0.05 1 1095 99 110 ILE CA C 65.52 0.05 1 1096 99 110 ILE CB C 38.45 0.05 1 1097 99 110 ILE CD1 C 16.84 0.05 1 1098 99 110 ILE CG1 C 29.7 0.05 1 1099 99 110 ILE CG2 C 14.93 0.05 1 1100 99 110 ILE N N 116.9 0.1 1 1101 100 111 GLU H H 8.48 0.02 1 1102 100 111 GLU HA H 3.58 0.02 1 1103 100 111 GLU HB2 H 2 0.02 2 1104 100 111 GLU HB3 H 2 0.02 2 1105 100 111 GLU HG2 H 2.13 0.02 1 1106 100 111 GLU HG3 H 2.58 0.02 1 1107 100 111 GLU C C 177.62 0.05 1 1108 100 111 GLU CA C 59.5 0.05 1 1109 100 111 GLU CB C 28.6 0.05 1 1110 100 111 GLU CG C 37.9 0.05 1 1111 100 111 GLU N N 117.4 0.1 1 1112 101 112 LYS H H 7.61 0.02 1 1113 101 112 LYS HA H 3.78 0.02 1 1114 101 112 LYS HB2 H 1.73 0.02 1 1115 101 112 LYS HB3 H 1.81 0.02 1 1116 101 112 LYS HD2 H 1.5 0.02 1 1117 101 112 LYS HD3 H 1.55 0.02 1 1118 101 112 LYS HE2 H 2.76 0.02 2 1119 101 112 LYS HE3 H 2.76 0.02 2 1120 101 112 LYS HG2 H 0.35 0.02 1 1121 101 112 LYS HG3 H 1.17 0.02 1 1122 101 112 LYS C C 177.14 0.05 1 1123 101 112 LYS CA C 58.68 0.05 1 1124 101 112 LYS CB C 31.88 0.05 1 1125 101 112 LYS CD C 29.7 0.05 1 1126 101 112 LYS CE C 41.73 0.05 1 1127 101 112 LYS CG C 24.23 0.05 1 1128 101 112 LYS N N 119.6 0.1 1 1129 102 113 TYR H H 7 0.02 1 1130 102 113 TYR HA H 4.48 0.02 1 1131 102 113 TYR HB2 H 2.37 0.02 1 1132 102 113 TYR HB3 H 3.2 0.02 1 1133 102 113 TYR HD1 H 7.31 0.02 3 1134 102 113 TYR HD2 H 7.31 0.02 3 1135 102 113 TYR HE1 H 6.77 0.02 3 1136 102 113 TYR HE2 H 6.77 0.02 3 1137 102 113 TYR C C 176.28 0.05 1 1138 102 113 TYR CA C 59.23 0.05 1 1139 102 113 TYR CB C 41.18 0.05 1 1140 102 113 TYR N N 112.7 0.1 1 1141 103 114 ALA H H 8.67 0.02 1 1142 103 114 ALA HA H 4.52 0.02 1 1143 103 114 ALA HB H 1.41 0.02 1 1144 103 114 ALA C C 175.3 0.05 1 1145 103 114 ALA CA C 51.52 0.05 1 1146 103 114 ALA CB C 20.35 0.05 1 1147 103 114 ALA N N 120.8 0.1 1 1148 104 115 ALA H H 7.56 0.02 1 1149 104 115 ALA HA H 4.29 0.02 1 1150 104 115 ALA HB H 1.47 0.02 1 1151 104 115 ALA CA C 54.03 0.05 1 1152 104 115 ALA CB C 19.58 0.05 1 1153 104 115 ALA N N 126.7 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 39 '39,39,42,42,42' stop_ save_