data_34304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A computationally designed dRP lyase domain reconstructed from two heterologous fragments ; _BMRB_accession_number 34304 _BMRB_flat_file_name bmr34304.str _Entry_type original _Submission_date 2018-07-24 _Accession_date 2018-07-24 _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 ElGamacy M. . . 2 Coles M. . . 3 Lupas A. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 350 "13C chemical shifts" 257 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2018-12-05 original author 'original release' stop_ _Original_release_date 2018-12-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Asymmetric protein design from conserved supersecondary structures ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30558718 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 ElGamacy M. . . 2 Coles M. . . 3 Lupas A. N. . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 204 _Journal_issue 3 _Journal_ASTM JSBIEM _Journal_ISSN 1095-8657 _Journal_CSD 0803 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 380 _Page_last 387 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name polb4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13443.259 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MKHHHHHHPMSDYDIPTTEN LYFQGAMGGQETLNGALVNM LKEEGNKALSVGNIDDALQY YAAAITLDKYPHKIKSGAEA KKLPGVGTKIAEKIDEFLAT GKLRKLEKIRQDDTSSSINF L ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -29 MET 2 -28 LYS 3 -27 HIS 4 -26 HIS 5 -25 HIS 6 -24 HIS 7 -23 HIS 8 -22 HIS 9 -21 PRO 10 -20 MET 11 -19 SER 12 -18 ASP 13 -17 TYR 14 -16 ASP 15 -15 ILE 16 -14 PRO 17 -13 THR 18 -12 THR 19 -11 GLU 20 -10 ASN 21 -9 LEU 22 -8 TYR 23 -7 PHE 24 -6 GLN 25 -5 GLY 26 -4 ALA 27 -3 MET 28 -2 GLY 29 -1 GLY 30 0 GLN 31 1 GLU 32 2 THR 33 3 LEU 34 4 ASN 35 5 GLY 36 6 ALA 37 7 LEU 38 8 VAL 39 9 ASN 40 10 MET 41 11 LEU 42 12 LYS 43 13 GLU 44 14 GLU 45 15 GLY 46 16 ASN 47 17 LYS 48 18 ALA 49 19 LEU 50 20 SER 51 21 VAL 52 22 GLY 53 23 ASN 54 24 ILE 55 25 ASP 56 26 ASP 57 27 ALA 58 28 LEU 59 29 GLN 60 30 TYR 61 31 TYR 62 32 ALA 63 33 ALA 64 34 ALA 65 35 ILE 66 36 THR 67 37 LEU 68 38 ASP 69 39 LYS 70 40 TYR 71 41 PRO 72 42 HIS 73 43 LYS 74 44 ILE 75 45 LYS 76 46 SER 77 47 GLY 78 48 ALA 79 49 GLU 80 50 ALA 81 51 LYS 82 52 LYS 83 53 LEU 84 54 PRO 85 55 GLY 86 56 VAL 87 57 GLY 88 58 THR 89 59 LYS 90 60 ILE 91 61 ALA 92 62 GLU 93 63 LYS 94 64 ILE 95 65 ASP 96 66 GLU 97 67 PHE 98 68 LEU 99 69 ALA 100 70 THR 101 71 GLY 102 72 LYS 103 73 LEU 104 74 ARG 105 75 LYS 106 76 LEU 107 77 GLU 108 78 LYS 109 79 ILE 110 80 ARG 111 81 GLN 112 82 ASP 113 83 ASP 114 84 THR 115 85 SER 116 86 SER 117 87 SER 118 88 ILE 119 89 ASN 120 90 PHE 121 91 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM [U-15N] polb4, 150 mM potassium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM [U-15N] 'potassium phosphate' 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '500 uM [U-13C; U-15N] polb4, 150 mM potassium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-13C; U-15N]' 'potassium phosphate' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Shine _Version . loop_ _Vendor _Address _Electronic_address 'Riss, M. and Coles, M.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_15N-HSQC_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-HSQC NOESY' _Sample_label $sample_1 save_ save_3D_13C-HSQC_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-HSQC NOESY' _Sample_label $sample_2 save_ save_3D_CNH-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_2 save_ save_3D_NNH-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH-NOESY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_2D_15N-filtered_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-filtered 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' 0.15 . M pH 7.1 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D C(CO)NH' '3D H(CCO)NH' '3D 15N-HSQC NOESY' '3D 13C-HSQC NOESY' '3D CNH-NOESY' '3D NNH-NOESY' '3D CCH-TOCSY' '2D 15N-filtered NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 31 GLU H H 8.60 0.02 1 2 1 31 GLU HA H 4.49 0.02 1 3 1 31 GLU HB2 H 2.10 0.02 1 4 1 31 GLU HB3 H 2.10 0.02 1 5 1 31 GLU HG2 H 2.38 0.02 1 6 1 31 GLU HG3 H 2.38 0.02 1 7 1 31 GLU C C 176.67 0.05 1 8 1 31 GLU CA C 56.74 0.05 1 9 1 31 GLU CB C 30.37 0.05 1 10 1 31 GLU CG C 36.24 0.05 1 11 1 31 GLU N N 121.97 0.05 1 12 2 32 THR H H 8.18 0.02 1 13 2 32 THR HA H 4.61 0.02 1 14 2 32 THR HB H 4.61 0.02 1 15 2 32 THR HG2 H 1.33 0.02 1 16 2 32 THR C C 175.92 0.05 1 17 2 32 THR CA C 60.96 0.05 1 18 2 32 THR CB C 70.14 0.05 1 19 2 32 THR CG2 C 21.73 0.05 1 20 2 32 THR N N 114.21 0.05 1 21 3 33 LEU H H 8.71 0.02 1 22 3 33 LEU HA H 4.37 0.02 1 23 3 33 LEU HB2 H 1.77 0.02 1 24 3 33 LEU HB3 H 1.52 0.02 1 25 3 33 LEU HG H 1.78 0.02 1 26 3 33 LEU HD1 H 0.92 0.02 1 27 3 33 LEU HD2 H 0.96 0.02 1 28 3 33 LEU C C 177.72 0.05 1 29 3 33 LEU CA C 57.54 0.05 1 30 3 33 LEU CB C 42.90 0.05 1 31 3 33 LEU CG C 26.98 0.05 1 32 3 33 LEU CD1 C 25.20 0.05 1 33 3 33 LEU CD2 C 23.67 0.05 1 34 3 33 LEU N N 123.99 0.05 1 35 4 34 ASN H H 8.67 0.02 1 36 4 34 ASN HA H 5.45 0.02 1 37 4 34 ASN HB2 H 2.77 0.02 1 38 4 34 ASN HB3 H 3.04 0.02 1 39 4 34 ASN HD21 H 7.99 0.02 1 40 4 34 ASN HD22 H 8.07 0.02 1 41 4 34 ASN C C 176.00 0.05 1 42 4 34 ASN CA C 53.02 0.05 1 43 4 34 ASN CB C 39.97 0.05 1 44 4 34 ASN N N 114.32 0.05 1 45 4 34 ASN ND2 N 116.54 0.05 1 46 5 35 GLY H H 8.04 0.02 1 47 5 35 GLY HA2 H 3.76 0.02 1 48 5 35 GLY HA3 H 4.11 0.02 1 49 5 35 GLY CA C 48.63 0.05 1 50 5 35 GLY N N 108.72 0.05 1 51 6 36 ALA HA H 4.37 0.02 1 52 6 36 ALA HB H 1.71 0.02 1 53 6 36 ALA C C 180.78 0.05 1 54 6 36 ALA CA C 55.47 0.05 1 55 6 36 ALA CB C 17.96 0.05 1 56 7 37 LEU H H 7.75 0.02 1 57 7 37 LEU HA H 3.87 0.02 1 58 7 37 LEU HB2 H 2.04 0.02 1 59 7 37 LEU HB3 H 1.45 0.02 1 60 7 37 LEU HG H 1.78 0.02 1 61 7 37 LEU HD1 H 1.06 0.02 1 62 7 37 LEU HD2 H 1.01 0.02 1 63 7 37 LEU C C 178.39 0.05 1 64 7 37 LEU CA C 57.38 0.05 1 65 7 37 LEU CB C 42.87 0.05 1 66 7 37 LEU CG C 26.81 0.05 1 67 7 37 LEU CD1 C 26.53 0.05 1 68 7 37 LEU CD2 C 25.31 0.05 1 69 7 37 LEU N N 118.06 0.05 1 70 8 38 VAL H H 8.40 0.02 1 71 8 38 VAL HA H 3.46 0.02 1 72 8 38 VAL HB H 2.24 0.02 1 73 8 38 VAL HG1 H 1.02 0.02 1 74 8 38 VAL HG2 H 1.21 0.02 1 75 8 38 VAL C C 177.63 0.05 1 76 8 38 VAL CA C 67.57 0.05 1 77 8 38 VAL CB C 32.10 0.05 1 78 8 38 VAL CG1 C 20.92 0.05 1 79 8 38 VAL CG2 C 22.89 0.05 1 80 8 38 VAL N N 120.17 0.05 1 81 9 39 ASN H H 8.27 0.02 1 82 9 39 ASN HA H 4.45 0.02 1 83 9 39 ASN HB2 H 2.91 0.02 1 84 9 39 ASN HB3 H 2.88 0.02 1 85 9 39 ASN HD21 H 7.60 0.02 1 86 9 39 ASN HD22 H 6.96 0.02 1 87 9 39 ASN C C 177.57 0.05 1 88 9 39 ASN CA C 56.69 0.05 1 89 9 39 ASN CB C 38.25 0.05 1 90 9 39 ASN N N 116.89 0.05 1 91 9 39 ASN ND2 N 112.61 0.05 1 92 10 40 MET H H 7.57 0.02 1 93 10 40 MET HA H 4.02 0.02 1 94 10 40 MET HB2 H 1.64 0.02 1 95 10 40 MET HB3 H 1.80 0.02 1 96 10 40 MET HG2 H 2.38 0.02 2 97 10 40 MET HG3 H 2.26 0.02 2 98 10 40 MET HE H 1.74 0.02 1 99 10 40 MET C C 178.18 0.05 1 100 10 40 MET CA C 59.16 0.05 1 101 10 40 MET CB C 29.66 0.05 1 102 10 40 MET CG C 31.39 0.05 1 103 10 40 MET CE C 16.51 0.05 1 104 10 40 MET N N 120.83 0.05 1 105 11 41 LEU H H 8.31 0.02 1 106 11 41 LEU HA H 3.89 0.02 1 107 11 41 LEU HB2 H 2.07 0.02 1 108 11 41 LEU HB3 H 1.71 0.02 1 109 11 41 LEU HG H 1.92 0.02 1 110 11 41 LEU HD1 H 0.83 0.02 1 111 11 41 LEU HD2 H 1.02 0.02 1 112 11 41 LEU CA C 58.39 0.05 1 113 11 41 LEU CB C 41.72 0.05 1 114 11 41 LEU CG C 26.70 0.05 1 115 11 41 LEU CD1 C 26.52 0.05 1 116 11 41 LEU CD2 C 23.59 0.05 1 117 11 41 LEU N N 121.68 0.05 1 118 12 42 LYS H H 8.31 0.02 1 119 12 42 LYS HA H 3.80 0.02 1 120 12 42 LYS HB2 H 2.00 0.02 1 121 12 42 LYS HB3 H 2.00 0.02 1 122 12 42 LYS HG2 H 1.30 0.02 1 123 12 42 LYS HG3 H 1.30 0.02 1 124 12 42 LYS HD2 H 1.75 0.02 1 125 12 42 LYS HD3 H 1.75 0.02 1 126 12 42 LYS HE2 H 2.91 0.02 1 127 12 42 LYS HE3 H 2.91 0.02 1 128 12 42 LYS C C 178.41 0.05 1 129 12 42 LYS CA C 60.58 0.05 1 130 12 42 LYS CB C 32.20 0.05 1 131 12 42 LYS CG C 26.53 0.05 1 132 12 42 LYS CD C 30.16 0.05 1 133 12 42 LYS CE C 42.10 0.05 1 134 12 42 LYS N N 121.64 0.05 1 135 13 43 GLU H H 7.98 0.02 1 136 13 43 GLU HA H 4.19 0.02 1 137 13 43 GLU HB2 H 2.24 0.02 1 138 13 43 GLU HB3 H 2.16 0.02 1 139 13 43 GLU HG2 H 2.43 0.02 2 140 13 43 GLU HG3 H 2.33 0.02 2 141 13 43 GLU C C 179.93 0.05 1 142 13 43 GLU CA C 59.42 0.05 1 143 13 43 GLU CB C 28.88 0.05 1 144 13 43 GLU CG C 36.19 0.05 1 145 13 43 GLU N N 119.00 0.05 1 146 14 44 GLU H H 8.23 0.02 1 147 14 44 GLU HA H 3.82 0.02 1 148 14 44 GLU HB2 H 1.36 0.02 1 149 14 44 GLU HB3 H 0.94 0.02 1 150 14 44 GLU HG2 H 2.35 0.02 2 151 14 44 GLU HG3 H 1.85 0.02 2 152 14 44 GLU C C 180.31 0.05 1 153 14 44 GLU CA C 58.77 0.05 1 154 14 44 GLU CB C 27.18 0.05 1 155 14 44 GLU CG C 36.18 0.05 1 156 14 44 GLU N N 120.04 0.05 1 157 15 45 GLY H H 8.42 0.02 1 158 15 45 GLY HA2 H 3.64 0.02 1 159 15 45 GLY HA3 H 3.33 0.02 1 160 15 45 GLY C C 174.25 0.05 1 161 15 45 GLY CA C 48.27 0.05 1 162 15 45 GLY N N 109.74 0.05 1 163 16 46 ASN H H 8.70 0.02 1 164 16 46 ASN HA H 4.54 0.02 1 165 16 46 ASN HB2 H 3.21 0.02 1 166 16 46 ASN HB3 H 2.98 0.02 1 167 16 46 ASN HD21 H 7.71 0.02 1 168 16 46 ASN HD22 H 6.85 0.02 1 169 16 46 ASN C C 178.74 0.05 1 170 16 46 ASN CA C 56.01 0.05 1 171 16 46 ASN CB C 37.63 0.05 1 172 16 46 ASN N N 121.83 0.05 1 173 16 46 ASN ND2 N 111.17 0.05 1 174 17 47 LYS H H 8.38 0.02 1 175 17 47 LYS HA H 4.06 0.02 1 176 17 47 LYS HB2 H 1.96 0.02 2 177 17 47 LYS HB3 H 1.93 0.02 2 178 17 47 LYS HG2 H 1.72 0.02 2 179 17 47 LYS HG3 H 1.56 0.02 2 180 17 47 LYS HD2 H 1.71 0.02 1 181 17 47 LYS HD3 H 1.71 0.02 1 182 17 47 LYS HE2 H 2.97 0.02 1 183 17 47 LYS HE3 H 2.97 0.02 1 184 17 47 LYS C C 179.68 0.05 1 185 17 47 LYS CA C 59.84 0.05 1 186 17 47 LYS CB C 32.37 0.05 1 187 17 47 LYS CG C 25.28 0.05 1 188 17 47 LYS CD C 29.47 0.05 1 189 17 47 LYS CE C 42.04 0.05 1 190 17 47 LYS N N 122.10 0.05 1 191 18 48 ALA H H 8.00 0.02 1 192 18 48 ALA HA H 4.41 0.02 1 193 18 48 ALA HB H 1.75 0.02 1 194 18 48 ALA C C 179.82 0.05 1 195 18 48 ALA CA C 54.91 0.05 1 196 18 48 ALA CB C 17.37 0.05 1 197 18 48 ALA N N 122.90 0.05 1 198 19 49 LEU H H 8.69 0.02 1 199 19 49 LEU HA H 3.83 0.02 1 200 19 49 LEU HB2 H 1.94 0.02 1 201 19 49 LEU HB3 H 1.89 0.02 1 202 19 49 LEU HG H 1.84 0.02 1 203 19 49 LEU HD1 H 1.02 0.02 1 204 19 49 LEU HD2 H 1.06 0.02 1 205 19 49 LEU C C 180.74 0.05 1 206 19 49 LEU CA C 58.16 0.05 1 207 19 49 LEU CB C 41.98 0.05 1 208 19 49 LEU CG C 26.71 0.05 1 209 19 49 LEU CD1 C 25.26 0.05 1 210 19 49 LEU CD2 C 26.35 0.05 1 211 19 49 LEU N N 120.03 0.05 1 212 20 50 SER H H 8.18 0.02 1 213 20 50 SER HA H 4.33 0.02 1 214 20 50 SER HB2 H 4.19 0.02 2 215 20 50 SER HB3 H 4.16 0.02 2 216 20 50 SER C C 175.61 0.05 1 217 20 50 SER CA C 61.73 0.05 1 218 20 50 SER CB C 63.30 0.05 1 219 20 50 SER N N 114.52 0.05 1 220 21 51 VAL H H 7.24 0.02 1 221 21 51 VAL HA H 4.75 0.02 1 222 21 51 VAL HB H 2.65 0.02 1 223 21 51 VAL HG1 H 1.07 0.02 1 224 21 51 VAL HG2 H 1.16 0.02 1 225 21 51 VAL C C 176.60 0.05 1 226 21 51 VAL CA C 60.84 0.05 1 227 21 51 VAL CB C 31.43 0.05 1 228 21 51 VAL CG1 C 21.25 0.05 1 229 21 51 VAL CG2 C 19.32 0.05 1 230 21 51 VAL N N 112.04 0.05 1 231 22 52 GLY H H 8.01 0.02 1 232 22 52 GLY HA2 H 3.77 0.02 1 233 22 52 GLY HA3 H 4.40 0.02 1 234 22 52 GLY C C 174.24 0.05 1 235 22 52 GLY CA C 45.71 0.05 1 236 22 52 GLY N N 109.25 0.05 1 237 23 53 ASN H H 8.39 0.02 1 238 23 53 ASN HA H 5.12 0.02 1 239 23 53 ASN HB2 H 3.27 0.02 2 240 23 53 ASN HB3 H 2.76 0.02 2 241 23 53 ASN HD21 H 7.70 0.02 1 242 23 53 ASN HD22 H 7.08 0.02 1 243 23 53 ASN C C 175.02 0.05 1 244 23 53 ASN CA C 51.17 0.05 1 245 23 53 ASN CB C 36.53 0.05 1 246 23 53 ASN N N 122.15 0.05 1 247 23 53 ASN ND2 N 111.82 0.05 1 248 24 54 ILE H H 7.74 0.02 1 249 24 54 ILE HA H 3.67 0.02 1 250 24 54 ILE HB H 1.93 0.02 1 251 24 54 ILE HG12 H 1.55 0.02 2 252 24 54 ILE HG13 H 1.35 0.02 2 253 24 54 ILE HG2 H 1.00 0.02 1 254 24 54 ILE HD1 H 0.95 0.02 1 255 24 54 ILE C C 176.55 0.05 1 256 24 54 ILE CA C 63.91 0.05 1 257 24 54 ILE CB C 37.80 0.05 1 258 24 54 ILE CG1 C 28.82 0.05 1 259 24 54 ILE CG2 C 17.79 0.05 1 260 24 54 ILE CD1 C 12.58 0.05 1 261 24 54 ILE N N 122.43 0.05 1 262 25 55 ASP H H 8.33 0.02 1 263 25 55 ASP HA H 4.41 0.02 1 264 25 55 ASP HB2 H 2.74 0.02 1 265 25 55 ASP HB3 H 2.74 0.02 1 266 25 55 ASP C C 179.19 0.05 1 267 25 55 ASP CA C 57.88 0.05 1 268 25 55 ASP CB C 40.59 0.05 1 269 25 55 ASP N N 119.41 0.05 1 270 26 56 ASP H H 7.61 0.02 1 271 26 56 ASP HA H 4.35 0.02 1 272 26 56 ASP HB2 H 2.54 0.02 1 273 26 56 ASP HB3 H 2.50 0.02 1 274 26 56 ASP C C 177.86 0.05 1 275 26 56 ASP CA C 56.88 0.05 1 276 26 56 ASP CB C 39.93 0.05 1 277 26 56 ASP N N 117.97 0.05 1 278 27 57 ALA H H 7.96 0.02 1 279 27 57 ALA HA H 4.05 0.02 1 280 27 57 ALA HB H 1.54 0.02 1 281 27 57 ALA C C 178.49 0.05 1 282 27 57 ALA CA C 56.36 0.05 1 283 27 57 ALA CB C 19.01 0.05 1 284 27 57 ALA N N 121.67 0.05 1 285 28 58 LEU H H 8.42 0.02 1 286 28 58 LEU HA H 4.14 0.02 1 287 28 58 LEU HB2 H 2.02 0.02 1 288 28 58 LEU HB3 H 1.72 0.02 1 289 28 58 LEU HG H 2.03 0.02 1 290 28 58 LEU HD1 H 1.01 0.02 1 291 28 58 LEU HD2 H 1.04 0.02 1 292 28 58 LEU C C 179.55 0.05 1 293 28 58 LEU CA C 58.37 0.05 1 294 28 58 LEU CB C 41.58 0.05 1 295 28 58 LEU CG C 27.21 0.05 1 296 28 58 LEU CD1 C 25.59 0.05 1 297 28 58 LEU CD2 C 23.75 0.05 1 298 28 58 LEU N N 114.85 0.05 1 299 29 59 GLN H H 7.51 0.02 1 300 29 59 GLN HA H 4.17 0.02 1 301 29 59 GLN HB2 H 2.11 0.02 1 302 29 59 GLN HB3 H 2.07 0.02 1 303 29 59 GLN HG2 H 2.65 0.02 2 304 29 59 GLN HG3 H 2.37 0.02 2 305 29 59 GLN HE21 H 7.23 0.02 1 306 29 59 GLN HE22 H 6.70 0.02 1 307 29 59 GLN C C 179.78 0.05 1 308 29 59 GLN CA C 59.39 0.05 1 309 29 59 GLN CB C 28.54 0.05 1 310 29 59 GLN CG C 34.44 0.05 1 311 29 59 GLN N N 117.54 0.05 1 312 29 59 GLN NE2 N 111.42 0.05 1 313 30 60 TYR H H 8.30 0.02 1 314 30 60 TYR HA H 4.24 0.02 1 315 30 60 TYR HB2 H 2.67 0.02 1 316 30 60 TYR HB3 H 3.37 0.02 1 317 30 60 TYR HD1 H 6.94 0.02 1 318 30 60 TYR HD2 H 6.94 0.02 1 319 30 60 TYR HE1 H 6.60 0.02 1 320 30 60 TYR HE2 H 6.60 0.02 1 321 30 60 TYR C C 178.51 0.05 1 322 30 60 TYR CA C 63.04 0.05 1 323 30 60 TYR CB C 37.04 0.05 1 324 30 60 TYR CD1 C 132.82 0.05 1 325 30 60 TYR CD2 C 132.82 0.05 1 326 30 60 TYR CE1 C 117.71 0.05 1 327 30 60 TYR CE2 C 117.71 0.05 1 328 30 60 TYR N N 120.58 0.05 1 329 31 61 TYR H H 8.74 0.02 1 330 31 61 TYR HA H 4.47 0.02 1 331 31 61 TYR HB2 H 3.09 0.02 1 332 31 61 TYR HB3 H 3.15 0.02 1 333 31 61 TYR HD1 H 7.00 0.02 1 334 31 61 TYR HD2 H 7.00 0.02 1 335 31 61 TYR HE1 H 6.78 0.02 1 336 31 61 TYR HE2 H 6.78 0.02 1 337 31 61 TYR C C 178.66 0.05 1 338 31 61 TYR CA C 60.45 0.05 1 339 31 61 TYR CB C 37.67 0.05 1 340 31 61 TYR CD1 C 130.68 0.05 1 341 31 61 TYR CD2 C 130.68 0.05 1 342 31 61 TYR CE1 C 118.09 0.05 1 343 31 61 TYR CE2 C 118.09 0.05 1 344 31 61 TYR N N 117.47 0.05 1 345 32 62 ALA H H 8.71 0.02 1 346 32 62 ALA HA H 4.03 0.02 1 347 32 62 ALA HB H 1.65 0.02 1 348 32 62 ALA C C 180.61 0.05 1 349 32 62 ALA CA C 55.49 0.05 1 350 32 62 ALA CB C 18.23 0.05 1 351 32 62 ALA N N 120.66 0.05 1 352 33 63 ALA H H 7.96 0.02 1 353 33 63 ALA HA H 4.12 0.02 1 354 33 63 ALA HB H 1.69 0.02 1 355 33 63 ALA C C 178.60 0.05 1 356 33 63 ALA CA C 54.78 0.05 1 357 33 63 ALA CB C 19.57 0.05 1 358 33 63 ALA N N 120.32 0.05 1 359 34 64 ALA H H 8.42 0.02 1 360 34 64 ALA HA H 4.02 0.02 1 361 34 64 ALA HB H 1.76 0.02 1 362 34 64 ALA C C 179.05 0.05 1 363 34 64 ALA CA C 55.75 0.05 1 364 34 64 ALA CB C 18.38 0.05 1 365 34 64 ALA N N 120.77 0.05 1 366 35 65 ILE H H 7.98 0.02 1 367 35 65 ILE HA H 3.94 0.02 1 368 35 65 ILE HB H 2.09 0.02 1 369 35 65 ILE HG12 H 1.85 0.02 2 370 35 65 ILE HG13 H 1.38 0.02 2 371 35 65 ILE HG2 H 1.06 0.02 1 372 35 65 ILE HD1 H 0.96 0.02 1 373 35 65 ILE C C 178.46 0.05 1 374 35 65 ILE CA C 64.73 0.05 1 375 35 65 ILE CB C 38.15 0.05 1 376 35 65 ILE CG1 C 29.08 0.05 1 377 35 65 ILE CG2 C 17.72 0.05 1 378 35 65 ILE CD1 C 13.68 0.05 1 379 35 65 ILE N N 116.94 0.05 1 380 36 66 THR H H 8.03 0.02 1 381 36 66 THR HA H 3.97 0.02 1 382 36 66 THR HB H 4.34 0.02 1 383 36 66 THR HG2 H 1.33 0.02 1 384 36 66 THR C C 177.12 0.05 1 385 36 66 THR CA C 66.93 0.05 1 386 36 66 THR CB C 68.79 0.05 1 387 36 66 THR CG2 C 22.30 0.05 1 388 36 66 THR N N 117.55 0.05 1 389 37 67 LEU H H 8.60 0.02 1 390 37 67 LEU HA H 4.13 0.02 1 391 37 67 LEU HB2 H 1.86 0.02 1 392 37 67 LEU HB3 H 1.44 0.02 1 393 37 67 LEU HG H 1.79 0.02 1 394 37 67 LEU HD1 H 0.84 0.02 1 395 37 67 LEU HD2 H 0.81 0.02 1 396 37 67 LEU C C 178.52 0.05 1 397 37 67 LEU CA C 58.14 0.05 1 398 37 67 LEU CB C 41.36 0.05 1 399 37 67 LEU CG C 28.71 0.05 1 400 37 67 LEU CD1 C 25.67 0.05 1 401 37 67 LEU CD2 C 25.08 0.05 1 402 37 67 LEU N N 120.49 0.05 1 403 38 68 ASP H H 8.18 0.02 1 404 38 68 ASP HA H 4.58 0.02 1 405 38 68 ASP HB2 H 3.09 0.02 2 406 38 68 ASP HB3 H 2.88 0.02 2 407 38 68 ASP C C 177.69 0.05 1 408 38 68 ASP CA C 57.16 0.05 1 409 38 68 ASP CB C 42.37 0.05 1 410 38 68 ASP N N 120.00 0.05 1 411 39 69 LYS H H 7.33 0.02 1 412 39 69 LYS HA H 4.45 0.02 1 413 39 69 LYS HB2 H 1.96 0.02 1 414 39 69 LYS HB3 H 2.12 0.02 1 415 39 69 LYS HG2 H 1.72 0.02 2 416 39 69 LYS HG3 H 1.51 0.02 2 417 39 69 LYS HD2 H 1.78 0.02 2 418 39 69 LYS HD3 H 1.55 0.02 2 419 39 69 LYS HE2 H 3.13 0.02 1 420 39 69 LYS HE3 H 3.13 0.02 1 421 39 69 LYS C C 176.36 0.05 1 422 39 69 LYS CA C 55.47 0.05 1 423 39 69 LYS CB C 33.13 0.05 1 424 39 69 LYS CG C 24.88 0.05 1 425 39 69 LYS CD C 29.00 0.05 1 426 39 69 LYS CE C 42.55 0.05 1 427 39 69 LYS N N 113.20 0.05 1 428 40 70 TYR H H 7.59 0.02 1 429 40 70 TYR HA H 5.06 0.02 1 430 40 70 TYR HB2 H 3.15 0.02 1 431 40 70 TYR HB3 H 3.42 0.02 1 432 40 70 TYR HD1 H 7.50 0.02 1 433 40 70 TYR HD2 H 7.50 0.02 1 434 40 70 TYR HE1 H 6.92 0.02 1 435 40 70 TYR HE2 H 6.92 0.02 1 436 40 70 TYR CA C 55.63 0.05 1 437 40 70 TYR CB C 39.72 0.05 1 438 40 70 TYR CD1 C 133.65 0.05 1 439 40 70 TYR CD2 C 133.65 0.05 1 440 40 70 TYR CE1 C 118.51 0.05 1 441 40 70 TYR CE2 C 118.51 0.05 1 442 40 70 TYR N N 124.85 0.05 1 443 41 71 PRO HA H 4.46 0.02 1 444 41 71 PRO HB2 H 1.89 0.02 2 445 41 71 PRO HB3 H 1.79 0.02 2 446 41 71 PRO HG2 H 1.90 0.02 2 447 41 71 PRO HG3 H 1.11 0.02 2 448 41 71 PRO HD2 H 3.95 0.02 2 449 41 71 PRO HD3 H 3.07 0.02 2 450 41 71 PRO CA C 64.12 0.05 1 451 41 71 PRO CB C 30.61 0.05 1 452 41 71 PRO CG C 26.46 0.05 1 453 41 71 PRO CD C 50.82 0.05 1 454 42 72 HIS H H 6.57 0.02 1 455 42 72 HIS HA H 4.80 0.02 1 456 42 72 HIS HB2 H 2.75 0.02 1 457 42 72 HIS HB3 H 3.14 0.02 1 458 42 72 HIS HD2 H 6.92 0.02 1 459 42 72 HIS C C 173.65 0.05 1 460 42 72 HIS CA C 53.83 0.05 1 461 42 72 HIS CB C 32.71 0.05 1 462 42 72 HIS CD2 C 118.96 0.05 1 463 42 72 HIS N N 116.11 0.05 1 464 43 73 LYS H H 8.92 0.02 1 465 43 73 LYS HA H 4.38 0.02 1 466 43 73 LYS HB2 H 1.96 0.02 2 467 43 73 LYS HB3 H 1.89 0.02 2 468 43 73 LYS HG2 H 1.54 0.02 2 469 43 73 LYS HG3 H 1.47 0.02 2 470 43 73 LYS HD2 H 1.78 0.02 1 471 43 73 LYS HD3 H 1.78 0.02 1 472 43 73 LYS HE2 H 3.22 0.02 1 473 43 73 LYS HE3 H 3.22 0.02 1 474 43 73 LYS C C 176.45 0.05 1 475 43 73 LYS CA C 56.76 0.05 1 476 43 73 LYS CB C 33.07 0.05 1 477 43 73 LYS CG C 25.30 0.05 1 478 43 73 LYS CD C 29.67 0.05 1 479 43 73 LYS CE C 42.19 0.05 1 480 43 73 LYS N N 123.21 0.05 1 481 44 74 ILE H H 9.10 0.02 1 482 44 74 ILE HA H 4.41 0.02 1 483 44 74 ILE HB H 2.01 0.02 1 484 44 74 ILE HG12 H 1.55 0.02 1 485 44 74 ILE HG13 H 1.69 0.02 1 486 44 74 ILE HG2 H 0.98 0.02 1 487 44 74 ILE HD1 H 0.82 0.02 1 488 44 74 ILE C C 176.49 0.05 1 489 44 74 ILE CA C 59.72 0.05 1 490 44 74 ILE CB C 37.21 0.05 1 491 44 74 ILE CG1 C 27.17 0.05 1 492 44 74 ILE CG2 C 18.48 0.05 1 493 44 74 ILE CD1 C 11.32 0.05 1 494 44 74 ILE N N 129.79 0.05 1 495 45 75 LYS H H 9.19 0.02 1 496 45 75 LYS HA H 4.60 0.02 1 497 45 75 LYS HB2 H 2.03 0.02 1 498 45 75 LYS HB3 H 2.05 0.02 1 499 45 75 LYS HG2 H 1.59 0.02 1 500 45 75 LYS HG3 H 1.59 0.02 1 501 45 75 LYS HD2 H 1.78 0.02 1 502 45 75 LYS HD3 H 1.78 0.02 1 503 45 75 LYS HE2 H 3.15 0.02 1 504 45 75 LYS HE3 H 3.15 0.02 1 505 45 75 LYS C C 175.61 0.05 1 506 45 75 LYS CA C 56.30 0.05 1 507 45 75 LYS CB C 33.47 0.05 1 508 45 75 LYS CG C 24.79 0.05 1 509 45 75 LYS CD C 28.93 0.05 1 510 45 75 LYS CE C 42.66 0.05 1 511 45 75 LYS N N 125.11 0.05 1 512 46 76 SER H H 7.55 0.02 1 513 46 76 SER HA H 4.65 0.02 1 514 46 76 SER HB2 H 4.34 0.02 1 515 46 76 SER HB3 H 4.14 0.02 1 516 46 76 SER C C 174.03 0.05 1 517 46 76 SER CA C 57.43 0.05 1 518 46 76 SER CB C 65.91 0.05 1 519 46 76 SER N N 110.39 0.05 1 520 47 77 GLY H H 10.09 0.02 1 521 47 77 GLY HA2 H 4.12 0.02 1 522 47 77 GLY HA3 H 3.66 0.02 1 523 47 77 GLY C C 175.59 0.05 1 524 47 77 GLY CA C 47.64 0.05 1 525 47 77 GLY N N 112.38 0.05 1 526 48 78 ALA H H 8.56 0.02 1 527 48 78 ALA HA H 4.04 0.02 1 528 48 78 ALA HB H 1.53 0.02 1 529 48 78 ALA C C 180.59 0.05 1 530 48 78 ALA CA C 55.22 0.05 1 531 48 78 ALA CB C 18.10 0.05 1 532 48 78 ALA N N 123.22 0.05 1 533 49 79 GLU H H 7.64 0.02 1 534 49 79 GLU HA H 4.07 0.02 1 535 49 79 GLU HB2 H 2.29 0.02 1 536 49 79 GLU HB3 H 2.24 0.02 1 537 49 79 GLU HG2 H 2.47 0.02 1 538 49 79 GLU HG3 H 2.47 0.02 1 539 49 79 GLU C C 178.86 0.05 1 540 49 79 GLU CA C 58.68 0.05 1 541 49 79 GLU CB C 30.33 0.05 1 542 49 79 GLU CG C 36.77 0.05 1 543 49 79 GLU N N 116.28 0.05 1 544 50 80 ALA H H 7.52 0.02 1 545 50 80 ALA HA H 4.01 0.02 1 546 50 80 ALA HB H 1.51 0.02 1 547 50 80 ALA C C 177.52 0.05 1 548 50 80 ALA CA C 54.08 0.05 1 549 50 80 ALA CB C 18.88 0.05 1 550 50 80 ALA N N 120.33 0.05 1 551 51 81 LYS H H 7.79 0.02 1 552 51 81 LYS HA H 4.08 0.02 1 553 51 81 LYS HB2 H 1.90 0.02 1 554 51 81 LYS HB3 H 1.90 0.02 1 555 51 81 LYS HG2 H 1.58 0.02 1 556 51 81 LYS HG3 H 1.58 0.02 1 557 51 81 LYS HD2 H 1.71 0.02 1 558 51 81 LYS HD3 H 1.71 0.02 1 559 51 81 LYS HE2 H 2.98 0.02 1 560 51 81 LYS HE3 H 2.98 0.02 1 561 51 81 LYS C C 176.38 0.05 1 562 51 81 LYS CA C 57.94 0.05 1 563 51 81 LYS CB C 32.31 0.05 1 564 51 81 LYS CG C 25.19 0.05 1 565 51 81 LYS CD C 29.36 0.05 1 566 51 81 LYS CE C 42.18 0.05 1 567 51 81 LYS N N 113.88 0.05 1 568 52 82 LYS H H 7.11 0.02 1 569 52 82 LYS HA H 4.30 0.02 1 570 52 82 LYS HB2 H 1.85 0.02 1 571 52 82 LYS HB3 H 2.05 0.02 1 572 52 82 LYS HG2 H 1.62 0.02 2 573 52 82 LYS HG3 H 1.59 0.02 2 574 52 82 LYS HD2 H 1.77 0.02 1 575 52 82 LYS HD3 H 1.77 0.02 1 576 52 82 LYS HE2 H 3.11 0.02 1 577 52 82 LYS HE3 H 3.11 0.02 1 578 52 82 LYS C C 176.82 0.05 1 579 52 82 LYS CA C 56.60 0.05 1 580 52 82 LYS CB C 32.45 0.05 1 581 52 82 LYS CG C 25.05 0.05 1 582 52 82 LYS CD C 29.12 0.05 1 583 52 82 LYS CE C 42.14 0.05 1 584 52 82 LYS N N 115.44 0.05 1 585 53 83 LEU H H 7.77 0.02 1 586 53 83 LEU HA H 4.56 0.02 1 587 53 83 LEU HB2 H 1.94 0.02 1 588 53 83 LEU HB3 H 1.23 0.02 1 589 53 83 LEU HG H 1.56 0.02 1 590 53 83 LEU HD1 H 0.46 0.02 1 591 53 83 LEU HD2 H 0.50 0.02 1 592 53 83 LEU CA C 52.76 0.05 1 593 53 83 LEU CB C 40.19 0.05 1 594 53 83 LEU CG C 27.24 0.05 1 595 53 83 LEU CD1 C 24.88 0.05 1 596 53 83 LEU CD2 C 22.60 0.05 1 597 53 83 LEU N N 122.31 0.05 1 598 54 84 PRO HA H 4.36 0.02 1 599 54 84 PRO HB2 H 2.37 0.02 2 600 54 84 PRO HB3 H 2.04 0.02 2 601 54 84 PRO HG2 H 2.26 0.02 2 602 54 84 PRO HG3 H 2.12 0.02 2 603 54 84 PRO HD2 H 4.01 0.02 2 604 54 84 PRO HD3 H 3.63 0.02 2 605 54 84 PRO CA C 63.59 0.05 1 606 54 84 PRO CB C 31.61 0.05 1 607 54 84 PRO CG C 27.95 0.05 1 608 54 84 PRO CD C 50.35 0.05 1 609 55 85 GLY H H 8.53 0.02 1 610 55 85 GLY HA2 H 4.16 0.02 1 611 55 85 GLY HA3 H 3.75 0.02 1 612 55 85 GLY C C 174.20 0.05 1 613 55 85 GLY CA C 45.50 0.05 1 614 55 85 GLY N N 109.56 0.05 1 615 56 86 VAL H H 7.43 0.02 1 616 56 86 VAL HA H 3.99 0.02 1 617 56 86 VAL HB H 2.33 0.02 1 618 56 86 VAL HG1 H 0.78 0.02 1 619 56 86 VAL HG2 H 0.79 0.02 1 620 56 86 VAL C C 175.17 0.05 1 621 56 86 VAL CA C 63.08 0.05 1 622 56 86 VAL CB C 30.95 0.05 1 623 56 86 VAL CG1 C 21.53 0.05 1 624 56 86 VAL CG2 C 21.39 0.05 1 625 56 86 VAL N N 121.04 0.05 1 626 57 87 GLY H H 7.83 0.02 1 627 57 87 GLY HA2 H 4.45 0.02 1 628 57 87 GLY HA3 H 3.99 0.02 1 629 57 87 GLY CA C 44.32 0.05 1 630 57 87 GLY N N 112.39 0.05 1 631 58 88 THR HA H 3.82 0.02 1 632 58 88 THR HB H 4.20 0.02 1 633 58 88 THR HG2 H 1.32 0.02 1 634 58 88 THR C C 176.14 0.05 1 635 58 88 THR CA C 66.87 0.05 1 636 58 88 THR CB C 68.77 0.05 1 637 58 88 THR CG2 C 22.13 0.05 1 638 59 89 LYS H H 8.60 0.02 1 639 59 89 LYS HA H 4.16 0.02 1 640 59 89 LYS HB2 H 1.90 0.02 2 641 59 89 LYS HB3 H 1.80 0.02 2 642 59 89 LYS HG2 H 1.55 0.02 2 643 59 89 LYS HG3 H 1.43 0.02 2 644 59 89 LYS HD2 H 1.70 0.02 1 645 59 89 LYS HD3 H 1.70 0.02 1 646 59 89 LYS HE2 H 2.96 0.02 1 647 59 89 LYS HE3 H 2.96 0.02 1 648 59 89 LYS C C 178.90 0.05 1 649 59 89 LYS CA C 59.32 0.05 1 650 59 89 LYS CB C 31.83 0.05 1 651 59 89 LYS CG C 24.86 0.05 1 652 59 89 LYS CD C 29.22 0.05 1 653 59 89 LYS CE C 42.22 0.05 1 654 59 89 LYS N N 120.49 0.05 1 655 60 90 ILE H H 7.33 0.02 1 656 60 90 ILE HA H 3.74 0.02 1 657 60 90 ILE HB H 2.10 0.02 1 658 60 90 ILE HG12 H 1.42 0.02 2 659 60 90 ILE HG13 H 1.32 0.02 2 660 60 90 ILE HG2 H 0.90 0.02 1 661 60 90 ILE HD1 H 0.46 0.02 1 662 60 90 ILE C C 177.70 0.05 1 663 60 90 ILE CA C 63.14 0.05 1 664 60 90 ILE CB C 35.79 0.05 1 665 60 90 ILE CG1 C 28.93 0.05 1 666 60 90 ILE CG2 C 18.78 0.05 1 667 60 90 ILE CD1 C 11.28 0.05 1 668 60 90 ILE N N 117.92 0.05 1 stop_ save_