data_19711 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical Shift assignments for native split Npu DnaE intein ; _BMRB_accession_number 19711 _BMRB_flat_file_name bmr19711.str _Entry_type original _Submission_date 2013-12-30 _Accession_date 2013-12-30 _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 Lee Yi-Zong . . 2 Sue Shih-Che . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 713 "13C chemical shifts" 536 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16009 'One fragment Npu DnaE Intein' stop_ _Original_release_date 2014-06-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A streamlined method for preparing split intein for NMR study.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24751877 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Yi-Zong . . 2 Lee Yun-Tzai . . 3 Lin Yi-Jan . . 4 Chen Yen-Ju . . 5 Sue Shih-Che . . stop_ _Journal_abbreviation 'Protein Expr. Purif.' _Journal_name_full 'Protein expression and purification' _Journal_volume 99 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 106 _Page_last 112 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'native split Npu DnaE intein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'native split Npu DnaE intein' $Native_split_Npu_DnaE_intein 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_Native_split_Npu_DnaE_intein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Native_split_Npu_DnaE_intein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; CLSYETEILTVEYGLLPIGK IVEKRIECTVYSVDNNGNIY TQPVAQWHDRGEQEVFEYCL EDGSLIRATKDHKFMTVDGQ MLPIDEIFERELDLMRVDNL PNAAALEHHHHHHMGIKIAT RKYLGKQNVYDIGVERDHNF ALKNGFIASN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . CYS 2 . LEU 3 . SER 4 . TYR 5 . GLU 6 . THR 7 . GLU 8 . ILE 9 . LEU 10 . THR 11 . VAL 12 . GLU 13 . TYR 14 . GLY 15 . LEU 16 . LEU 17 . PRO 18 . ILE 19 . GLY 20 . LYS 21 . ILE 22 . VAL 23 . GLU 24 . LYS 25 . ARG 26 . ILE 27 . GLU 28 . CYS 29 . THR 30 . VAL 31 . TYR 32 . SER 33 . VAL 34 . ASP 35 . ASN 36 . ASN 37 . GLY 38 . ASN 39 . ILE 40 . TYR 41 . THR 42 . GLN 43 . PRO 44 . VAL 45 . ALA 46 . GLN 47 . TRP 48 . HIS 49 . ASP 50 . ARG 51 . GLY 52 . GLU 53 . GLN 54 . GLU 55 . VAL 56 . PHE 57 . GLU 58 . TYR 59 . CYS 60 . LEU 61 . GLU 62 . ASP 63 . GLY 64 . SER 65 . LEU 66 . ILE 67 . ARG 68 . ALA 69 . THR 70 . LYS 71 . ASP 72 . HIS 73 . LYS 74 . PHE 75 . MET 76 . THR 77 . VAL 78 . ASP 79 . GLY 80 . GLN 81 . MET 82 . LEU 83 . PRO 84 . ILE 85 . ASP 86 . GLU 87 . ILE 88 . PHE 89 . GLU 90 . ARG 91 . GLU 92 . LEU 93 . ASP 94 . LEU 95 . MET 96 . ARG 97 . VAL 98 . ASP 99 . ASN 100 . LEU 101 . PRO 102 . ASN 103 . ALA 104 . ALA 105 . ALA 106 . LEU 107 . GLU 108 . HIS 109 . HIS 110 . HIS 111 . HIS 112 . HIS 113 . HIS 114 . MET 115 . GLY 116 103 ILE 117 104 LYS 118 105 ILE 119 106 ALA 120 107 THR 121 108 ARG 122 109 LYS 123 110 TYR 124 111 LEU 125 112 GLY 126 113 LYS 127 114 GLN 128 115 ASN 129 116 VAL 130 117 TYR 131 118 ASP 132 119 ILE 133 120 GLY 134 121 VAL 135 122 GLU 136 123 ARG 137 124 ASP 138 125 HIS 139 126 ASN 140 127 PHE 141 128 ALA 142 129 LEU 143 130 LYS 144 131 ASN 145 132 GLY 146 133 PHE 147 134 ILE 148 135 ALA 149 136 SER 150 137 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-04 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 4LX3 "Conserved Residues That Modulate Protein Trans-splicing Of Npu Dnae Split Intein" 68.00 108 97.06 97.06 2.69e-65 GB ACC83218 "DNA polymerase III, alpha subunit [Nostoc punctiforme PCC 73102]" 68.00 876 100.00 100.00 1.88e-63 GB ADG44968 "A-IntN [Expression vector pEBDuet23A]" 68.00 483 100.00 100.00 2.31e-66 GB ADG44969 "H6-A-IntN [Expression vector pEBDuet28A]" 68.00 500 100.00 100.00 4.71e-66 GB AIS22787 "UmuD-T7 RNA polymerase(1-514)-NpuN [synthetic vector pCOLA-AraC-pBAD-SspC-T7_RNAP(515-884)-UmuD-T7RNAP(1-514)-NpuN]" 68.00 654 99.02 99.02 1.76e-63 GB AIS22800 "UmuD-T7 RNA polymerase(1-514)-NpuN [synthetic vector pCOLA-AraC-pBAD-UmuD-T7_RNAP(1-514)-NpuN]" 68.00 654 99.02 99.02 1.76e-63 REF WP_012411174 "DNA polymerase III subunit alpha [Nostoc punctiforme]" 68.00 876 100.00 100.00 1.88e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Native_split_Npu_DnaE_intein 'E. coli' 562 Bacteria . Escherichia coli 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 $Native_split_Npu_DnaE_intein 'recombinant technology' . Escherichia coli . PET-28A(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NATIVE_split_Npu_DnaE_intein _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Native_split_Npu_DnaE_intein 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_NATIVE_split_Npu_DnaE_intein save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ save_2D_1H-13C_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_NATIVE_split_Npu_DnaE_intein save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HN(COCA)CB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_NATIVE_split_Npu_DnaE_intein stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name 'native split Npu DnaE intein' _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 CYS HA H 4.648 0.021 1 2 1 1 CYS HB2 H 2.387 0.014 2 3 1 1 CYS HB3 H 3.16 0.019 2 4 1 1 CYS C C 171.861 0 1 5 1 1 CYS CA C 56.57 0.13 1 6 1 1 CYS CB C 29.947 0.199 1 7 2 2 LEU H H 9.492 0.009 1 8 2 2 LEU HA H 5.203 0.016 1 9 2 2 LEU HB2 H 1.938 0.027 2 10 2 2 LEU HB3 H 1.888 0.014 2 11 2 2 LEU HG H 1.303 0.031 1 12 2 2 LEU HD1 H 0.851 0 2 13 2 2 LEU HD2 H 0.851 0 2 14 2 2 LEU C C 176.37 0 1 15 2 2 LEU CA C 54.196 0.031 1 16 2 2 LEU CB C 45.242 0.1 1 17 2 2 LEU CG C 25.408 0.012 1 18 2 2 LEU CD1 C 22.68 0 2 19 2 2 LEU CD2 C 22.68 0 2 20 2 2 LEU N N 122.151 0.048 1 21 3 3 SER H H 7.736 0.006 1 22 3 3 SER HA H 4.641 0.017 1 23 3 3 SER HB2 H 3.77 0.008 2 24 3 3 SER HB3 H 4.299 0.015 2 25 3 3 SER C C 174.553 0 1 26 3 3 SER CA C 59.442 0.102 1 27 3 3 SER CB C 63.887 0.079 1 28 3 3 SER N N 114.276 0.069 1 29 4 4 TYR H H 9.279 0.006 1 30 4 4 TYR HA H 3.454 0.009 1 31 4 4 TYR HB2 H 3.433 0.031 2 32 4 4 TYR HB3 H 3.243 0.02 2 33 4 4 TYR HD1 H 7.098 0.013 3 34 4 4 TYR HE1 H 6.59 0.004 3 35 4 4 TYR C C 175.889 0 1 36 4 4 TYR CA C 62.517 0.09 1 37 4 4 TYR CB C 40.606 0.042 1 38 4 4 TYR N N 120.939 0.035 1 39 5 5 GLU H H 9.29 0.005 1 40 5 5 GLU HA H 4.419 0.012 1 41 5 5 GLU HB2 H 2.304 0 2 42 5 5 GLU HB3 H 2.339 0.022 2 43 5 5 GLU HG2 H 2.469 0 2 44 5 5 GLU HG3 H 2.411 0.009 2 45 5 5 GLU C C 176.256 0 1 46 5 5 GLU CA C 56.941 0.066 1 47 5 5 GLU CB C 28.632 0.023 1 48 5 5 GLU CG C 35.863 0 1 49 5 5 GLU N N 111.92 0.041 1 50 6 6 THR H H 7.977 0.006 1 51 6 6 THR HA H 4.056 0.006 1 52 6 6 THR HB H 4.41 0.008 1 53 6 6 THR HG2 H 1.507 0.011 1 54 6 6 THR C C 173.91 0 1 55 6 6 THR CA C 65.219 0.12 1 56 6 6 THR CB C 68.658 0.072 1 57 6 6 THR CG2 C 22.415 0.025 1 58 6 6 THR N N 120.442 0.034 1 59 7 7 GLU H H 9.194 0.006 1 60 7 7 GLU HA H 4.502 0.014 1 61 7 7 GLU HB2 H 1.817 0.011 2 62 7 7 GLU HB3 H 2.165 0.016 2 63 7 7 GLU HG2 H 2.715 0.011 2 64 7 7 GLU HG3 H 2.433 0.003 2 65 7 7 GLU C C 174.687 0 1 66 7 7 GLU CA C 56.904 0.093 1 67 7 7 GLU CB C 31.77 0.025 1 68 7 7 GLU CG C 37.397 0.071 1 69 7 7 GLU N N 129.858 0.056 1 70 8 8 ILE H H 8.967 0.006 1 71 8 8 ILE HA H 4.364 0.015 1 72 8 8 ILE HB H 1.867 0.011 1 73 8 8 ILE HG12 H 1.299 0.004 2 74 8 8 ILE HG13 H 1.454 0.012 2 75 8 8 ILE HG2 H 0.878 0.003 1 76 8 8 ILE HD1 H 0.64 0.001 1 77 8 8 ILE C C 175.761 0 1 78 8 8 ILE CA C 59.109 0.074 1 79 8 8 ILE CB C 39.533 0.078 1 80 8 8 ILE CG1 C 27.663 0.036 1 81 8 8 ILE CG2 C 17.821 0.015 1 82 8 8 ILE CD1 C 12.718 0.054 1 83 8 8 ILE N N 124.43 0.125 1 84 9 9 LEU H H 7.269 0.008 1 85 9 9 LEU HA H 4.324 0.011 1 86 9 9 LEU HB2 H 1.254 0.013 2 87 9 9 LEU HB3 H 1.86 0.013 2 88 9 9 LEU HG H 1.515 0.013 1 89 9 9 LEU HD1 H 0.83 0.015 2 90 9 9 LEU HD2 H 0.83 0.015 2 91 9 9 LEU C C 175.076 0 1 92 9 9 LEU CA C 56.101 0.043 1 93 9 9 LEU CB C 42.356 0.102 1 94 9 9 LEU CG C 26.655 0 1 95 9 9 LEU CD1 C 23.532 0.089 2 96 9 9 LEU CD2 C 23.416 0.005 2 97 9 9 LEU N N 125.517 0.089 1 98 10 10 THR H H 7.728 0.006 1 99 10 10 THR HA H 5.874 0.011 1 100 10 10 THR HB H 4.46 0.008 1 101 10 10 THR HG2 H 1.306 0.013 1 102 10 10 THR C C 176.277 0 1 103 10 10 THR CA C 59.261 0.057 1 104 10 10 THR CB C 73.273 0.051 1 105 10 10 THR CG2 C 22.374 0.035 1 106 10 10 THR N N 116.925 0.063 1 107 11 11 VAL H H 8.959 0.01 1 108 11 11 VAL HA H 3.7 0.011 1 109 11 11 VAL HB H 1.685 0.01 1 110 11 11 VAL HG1 H 0.822 0.015 2 111 11 11 VAL HG2 H 0.593 0.012 2 112 11 11 VAL C C 179.038 0 1 113 11 11 VAL CA C 65.711 0.095 1 114 11 11 VAL CB C 33.258 0.081 1 115 11 11 VAL CG1 C 21.877 0.154 2 116 11 11 VAL CG2 C 21.001 0.248 2 117 11 11 VAL N N 125.291 0.079 1 118 12 12 GLU H H 9.991 0.006 1 119 12 12 GLU HA H 3.716 0.009 1 120 12 12 GLU HB2 H 0.981 0.015 2 121 12 12 GLU HB3 H 1.298 0.013 2 122 12 12 GLU HG2 H 2.022 0.008 2 123 12 12 GLU HG3 H 2.45 0.02 2 124 12 12 GLU C C 178.506 0 1 125 12 12 GLU CA C 60.392 0.102 1 126 12 12 GLU CB C 28.023 0.084 1 127 12 12 GLU CG C 36.382 0.139 1 128 12 12 GLU N N 116.18 0.047 1 129 13 13 TYR H H 7.441 0.005 1 130 13 13 TYR HA H 4.926 0.016 1 131 13 13 TYR HB2 H 2.666 0.015 2 132 13 13 TYR HB3 H 3.306 0.014 2 133 13 13 TYR HD1 H 7.072 0.003 3 134 13 13 TYR HE1 H 6.811 0 3 135 13 13 TYR C C 175.98 0 1 136 13 13 TYR CA C 56.065 0.047 1 137 13 13 TYR CB C 40.323 0.124 1 138 13 13 TYR N N 111.716 0.078 1 139 14 14 GLY H H 7.277 0.006 1 140 14 14 GLY HA2 H 3.889 0.014 2 141 14 14 GLY HA3 H 4.295 0.013 2 142 14 14 GLY C C 176.292 0 1 143 14 14 GLY CA C 45.156 0.052 1 144 14 14 GLY N N 109.189 0.032 1 145 15 15 LEU H H 8.94 0.01 1 146 15 15 LEU HA H 4.808 0.022 1 147 15 15 LEU HB2 H 1.329 0.008 2 148 15 15 LEU HB3 H 1.898 0.031 2 149 15 15 LEU HG H 1.022 0 1 150 15 15 LEU HD1 H 0.775 0 2 151 15 15 LEU HD2 H 0.775 0 2 152 15 15 LEU C C 177.439 0 1 153 15 15 LEU CA C 55.611 0.069 1 154 15 15 LEU CB C 42.435 0.089 1 155 15 15 LEU CG C 25.763 0 1 156 15 15 LEU CD1 C 23.286 0 2 157 15 15 LEU CD2 C 23.286 0 2 158 15 15 LEU N N 127.185 0.028 1 159 16 16 LEU H H 8.831 0.023 1 160 16 16 LEU HA H 5.104 0.005 1 161 16 16 LEU HB2 H 1.635 0 2 162 16 16 LEU HB3 H 1.234 0.004 2 163 16 16 LEU HG H 1.438 0 1 164 16 16 LEU HD1 H 0.932 0.001 2 165 16 16 LEU HD2 H 0.932 0.001 2 166 16 16 LEU CA C 51.507 0.011 1 167 16 16 LEU CB C 47.219 0.046 1 168 16 16 LEU CD1 C 23.195 0.018 2 169 16 16 LEU N N 124.313 0.033 1 170 17 17 PRO HA H 4.167 0.011 1 171 17 17 PRO HB2 H 1.947 0.031 2 172 17 17 PRO HB3 H 2.477 0.018 2 173 17 17 PRO C C 178.585 0 1 174 17 17 PRO CA C 62.102 0 1 175 17 17 PRO CB C 32.464 0.089 1 176 17 17 PRO CG C 27.982 0 1 177 17 17 PRO CD C 50.949 0 1 178 18 18 ILE H H 9.545 0.01 1 179 18 18 ILE HA H 3.696 0.009 1 180 18 18 ILE HB H 1.778 0.015 1 181 18 18 ILE HG12 H 1.277 0.012 2 182 18 18 ILE HG13 H 1.028 0.014 2 183 18 18 ILE HG2 H 1.001 0.012 1 184 18 18 ILE HD1 H 0.927 0.002 1 185 18 18 ILE C C 175.467 0 1 186 18 18 ILE CA C 64.913 0.075 1 187 18 18 ILE CB C 37.424 0.03 1 188 18 18 ILE CG1 C 29.422 0 1 189 18 18 ILE CG2 C 17.982 0 1 190 18 18 ILE CD1 C 15.048 0.124 1 191 18 18 ILE N N 127.466 0.113 1 192 19 19 GLY H H 8.713 0.007 1 193 19 19 GLY HA2 H 1.425 0.023 2 194 19 19 GLY HA3 H 1.652 0.007 2 195 19 19 GLY C C 174.807 0 1 196 19 19 GLY CA C 45.048 0.031 1 197 19 19 GLY N N 109.363 0.059 1 198 20 20 LYS H H 6.17 0.005 1 199 20 20 LYS HA H 4.049 0.008 1 200 20 20 LYS HB2 H 1.739 0.032 2 201 20 20 LYS HB3 H 1.771 0.032 2 202 20 20 LYS HG2 H 1.418 0 2 203 20 20 LYS HG3 H 1.338 0.014 2 204 20 20 LYS HD2 H 1.647 0 2 205 20 20 LYS HD3 H 1.896 0 2 206 20 20 LYS HE2 H 2.923 0 2 207 20 20 LYS HE3 H 2.999 0.002 2 208 20 20 LYS C C 178.045 0 1 209 20 20 LYS CA C 58.421 0.071 1 210 20 20 LYS CB C 33.128 0.098 1 211 20 20 LYS CG C 24.968 0 1 212 20 20 LYS CD C 29.278 0 1 213 20 20 LYS CE C 41.968 0.078 1 214 20 20 LYS N N 118.712 0.078 1 215 21 21 ILE H H 7.38 0.006 1 216 21 21 ILE HA H 3.364 0.017 1 217 21 21 ILE HB H 1.97 0.02 1 218 21 21 ILE HG12 H 1.727 0 2 219 21 21 ILE HG13 H 1.651 0 2 220 21 21 ILE HG2 H 1.062 0.023 1 221 21 21 ILE HD1 H 0.739 0.007 1 222 21 21 ILE C C 178.163 0 1 223 21 21 ILE CA C 65.681 0.062 1 224 21 21 ILE CB C 38.366 0.119 1 225 21 21 ILE CG1 C 29.212 0 1 226 21 21 ILE CG2 C 16.853 0 1 227 21 21 ILE CD1 C 13.744 0 1 228 21 21 ILE N N 117.368 0.025 1 229 22 22 VAL H H 8.294 0.006 1 230 22 22 VAL HA H 3.963 0.009 1 231 22 22 VAL HB H 1.989 0.012 1 232 22 22 VAL HG1 H 1.084 0.011 2 233 22 22 VAL HG2 H 1.264 0.012 2 234 22 22 VAL C C 178.808 0 1 235 22 22 VAL CA C 67.58 0.08 1 236 22 22 VAL CB C 31.756 0.018 1 237 22 22 VAL CG1 C 24.429 0.099 2 238 22 22 VAL CG2 C 21.055 0 2 239 22 22 VAL N N 115.387 0.059 1 240 23 23 GLU H H 8.768 0.008 1 241 23 23 GLU HA H 4.055 0.008 1 242 23 23 GLU HB2 H 2.019 0.012 2 243 23 23 GLU HB3 H 2.306 0.009 2 244 23 23 GLU HG2 H 2.442 0.001 2 245 23 23 GLU HG3 H 2.702 0.009 2 246 23 23 GLU C C 178.898 0 1 247 23 23 GLU CA C 60.143 0.074 1 248 23 23 GLU CB C 29.772 0.097 1 249 23 23 GLU CG C 37.436 0.003 1 250 23 23 GLU N N 120.282 0.098 1 251 24 24 LYS H H 7.702 0.007 1 252 24 24 LYS HA H 4.302 0.009 1 253 24 24 LYS HB2 H 1.633 0.027 2 254 24 24 LYS HB3 H 1.877 0.013 2 255 24 24 LYS HG2 H 1.381 0.003 2 256 24 24 LYS HG3 H 1.486 0.052 2 257 24 24 LYS HD2 H 1.571 0 2 258 24 24 LYS HD3 H 1.571 0 2 259 24 24 LYS HE2 H 2.924 0 2 260 24 24 LYS HE3 H 2.959 0 2 261 24 24 LYS C C 174.579 0 1 262 24 24 LYS CA C 54.612 0.082 1 263 24 24 LYS CB C 31.524 0.058 1 264 24 24 LYS CG C 25.209 0.072 1 265 24 24 LYS CD C 28.452 0.052 1 266 24 24 LYS CE C 41.945 0 1 267 24 24 LYS N N 113.478 0.055 1 268 25 25 ARG H H 7.502 0.006 1 269 25 25 ARG HA H 2.617 0.011 1 270 25 25 ARG HB2 H 0.509 0.013 2 271 25 25 ARG HB3 H 0.75 0.038 2 272 25 25 ARG HG2 H 1.098 0 2 273 25 25 ARG HG3 H 1.098 0 2 274 25 25 ARG HD2 H 2.792 0 2 275 25 25 ARG HD3 H 2.792 0 2 276 25 25 ARG C C 174.561 0 1 277 25 25 ARG CA C 55.74 0.11 1 278 25 25 ARG CB C 27.597 0.018 1 279 25 25 ARG CG C 27.235 0 1 280 25 25 ARG CD C 43.306 0 1 281 25 25 ARG N N 124.398 0.065 1 282 26 26 ILE H H 8.468 0.007 1 283 26 26 ILE HA H 3.547 0.007 1 284 26 26 ILE HB H 1.707 0.006 1 285 26 26 ILE HG12 H 0.866 0.005 2 286 26 26 ILE HG13 H 1.558 0.009 2 287 26 26 ILE HG2 H 0.709 0.008 1 288 26 26 ILE HD1 H 0.519 0.003 1 289 26 26 ILE C C 176.94 0 1 290 26 26 ILE CA C 63.313 0.096 1 291 26 26 ILE CB C 38.851 0.041 1 292 26 26 ILE CG1 C 28.49 0.109 1 293 26 26 ILE CG2 C 17.192 0.107 1 294 26 26 ILE CD1 C 13.018 0.054 1 295 26 26 ILE N N 118.082 0.063 1 296 27 27 GLU H H 8.488 0.006 1 297 27 27 GLU HA H 4.99 0.013 1 298 27 27 GLU HB2 H 2.037 0.01 2 299 27 27 GLU HB3 H 2.174 0.003 2 300 27 27 GLU HG2 H 2.491 0.007 2 301 27 27 GLU HG3 H 2.451 0.004 2 302 27 27 GLU C C 175.537 0 1 303 27 27 GLU CA C 56.071 0.112 1 304 27 27 GLU CB C 28.708 0.066 1 305 27 27 GLU CG C 36.109 0.056 1 306 27 27 GLU N N 129.129 0.019 1 307 28 28 CYS H H 8.296 0.008 1 308 28 28 CYS HA H 4.931 0.015 1 309 28 28 CYS HB2 H 2.919 0.02 2 310 28 28 CYS HB3 H 3.496 0.01 2 311 28 28 CYS C C 171.434 0 1 312 28 28 CYS CA C 55.833 0.119 1 313 28 28 CYS CB C 30.067 0.114 1 314 28 28 CYS N N 119.204 0.059 1 315 29 29 THR H H 10.737 0.009 1 316 29 29 THR HA H 4.701 0.008 1 317 29 29 THR HB H 3.915 0.008 1 318 29 29 THR HG2 H 1.048 0.001 1 319 29 29 THR C C 173.891 0 1 320 29 29 THR CA C 62.781 0.091 1 321 29 29 THR CB C 68.279 0.224 1 322 29 29 THR CG2 C 22.732 0.054 1 323 29 29 THR N N 121.511 0.03 1 324 30 30 VAL H H 8.71 0.003 1 325 30 30 VAL HA H 5.021 0.01 1 326 30 30 VAL HB H 3.012 0.015 1 327 30 30 VAL HG1 H 0.648 0.008 2 328 30 30 VAL HG2 H 0.713 0.009 2 329 30 30 VAL C C 173.646 0 1 330 30 30 VAL CA C 58.985 0.042 1 331 30 30 VAL CB C 33.257 0.077 1 332 30 30 VAL CG1 C 21.842 0.063 2 333 30 30 VAL CG2 C 18.135 0.135 2 334 30 30 VAL N N 119.317 0.067 1 335 31 31 TYR H H 8.977 0.005 1 336 31 31 TYR HA H 4.933 0.008 1 337 31 31 TYR HB2 H 2.487 0.014 2 338 31 31 TYR HB3 H 2.964 0.013 2 339 31 31 TYR HD1 H 6.873 0.004 3 340 31 31 TYR C C 174.998 0 1 341 31 31 TYR CA C 57.441 0.034 1 342 31 31 TYR CB C 40.552 0.055 1 343 31 31 TYR N N 117.555 0.041 1 344 32 32 SER H H 8.723 0.007 1 345 32 32 SER CA C 56.982 0 1 346 32 32 SER CB C 66.677 0 1 347 32 32 SER N N 116.166 0.096 1 348 33 33 VAL HA H 5.078 0.013 1 349 33 33 VAL HB H 1.663 0.006 1 350 33 33 VAL HG1 H 0.786 0.001 2 351 33 33 VAL HG2 H 0.872 0.002 2 352 33 33 VAL C C 176.665 0 1 353 33 33 VAL CA C 59.547 0.051 1 354 33 33 VAL CB C 35.056 0.048 1 355 33 33 VAL CG1 C 21.018 0.108 2 356 34 34 ASP H H 8.71 0.006 1 357 34 34 ASP HA H 4.906 0.011 1 358 34 34 ASP HB2 H 2.832 0.03 2 359 34 34 ASP HB3 H 3.464 0.01 2 360 34 34 ASP C C 178.243 0 1 361 34 34 ASP CA C 52.196 0.034 1 362 34 34 ASP CB C 41.822 0.05 1 363 34 34 ASP N N 124.683 0.093 1 364 35 35 ASN H H 8.774 0.011 1 365 35 35 ASN HA H 4.447 0.012 1 366 35 35 ASN HB2 H 2.879 0.009 2 367 35 35 ASN HB3 H 2.853 0.008 2 368 35 35 ASN HD21 H 6.786 0.002 2 369 35 35 ASN HD22 H 7.509 0.034 2 370 35 35 ASN C C 175.828 0 1 371 35 35 ASN CA C 55.167 0.108 1 372 35 35 ASN CB C 37.917 0.103 1 373 35 35 ASN CG C 176.854 0.009 1 374 35 35 ASN N N 115.295 0.045 1 375 35 35 ASN ND2 N 111.609 0.197 1 376 36 36 ASN H H 8.394 0.007 1 377 36 36 ASN HA H 4.951 0.008 1 378 36 36 ASN HB2 H 2.676 0.016 2 379 36 36 ASN HB3 H 2.978 0.01 2 380 36 36 ASN HD21 H 6.773 0.029 2 381 36 36 ASN HD22 H 7.43 0.031 2 382 36 36 ASN C C 175.303 0 1 383 36 36 ASN CA C 52.766 0.064 1 384 36 36 ASN CB C 40.116 0.07 1 385 36 36 ASN CG C 178.393 0.047 1 386 36 36 ASN N N 117.029 0.077 1 387 36 36 ASN ND2 N 112.095 0.228 1 388 37 37 GLY H H 8.136 0.006 1 389 37 37 GLY HA2 H 3.477 0.012 2 390 37 37 GLY HA3 H 4.188 0.009 2 391 37 37 GLY C C 174.016 0 1 392 37 37 GLY CA C 45.533 0.06 1 393 37 37 GLY N N 108.546 0.049 1 394 38 38 ASN H H 8.594 0.005 1 395 38 38 ASN HA H 4.793 0.004 1 396 38 38 ASN HB2 H 2.705 0.011 2 397 38 38 ASN HB3 H 3.01 0.011 2 398 38 38 ASN HD21 H 7.162 0.002 2 399 38 38 ASN HD22 H 8.416 0.003 2 400 38 38 ASN C C 174.226 0 1 401 38 38 ASN CA C 53.175 0.064 1 402 38 38 ASN CB C 39.247 0.132 1 403 38 38 ASN CG C 177.259 0.016 1 404 38 38 ASN N N 120.072 0.042 1 405 38 38 ASN ND2 N 117.736 0.278 1 406 39 39 ILE H H 8.41 0.005 1 407 39 39 ILE HA H 5.23 0.004 1 408 39 39 ILE HB H 1.839 0.012 1 409 39 39 ILE HG12 H 1.237 0.008 2 410 39 39 ILE HG13 H 1.619 0.012 2 411 39 39 ILE HG2 H 1.013 0.004 1 412 39 39 ILE HD1 H 0.801 0.001 1 413 39 39 ILE C C 176.434 0 1 414 39 39 ILE CA C 59.366 0.081 1 415 39 39 ILE CB C 38.751 0.094 1 416 39 39 ILE CG1 C 28.009 0.069 1 417 39 39 ILE CG2 C 18.535 0.063 1 418 39 39 ILE CD1 C 13.263 0.027 1 419 39 39 ILE N N 122.476 0.049 1 420 40 40 TYR H H 9.196 0.01 1 421 40 40 TYR HA H 5.079 0.009 1 422 40 40 TYR HB2 H 2.988 0.011 2 423 40 40 TYR HB3 H 3.176 0.014 2 424 40 40 TYR HD1 H 6.964 0.006 3 425 40 40 TYR HE1 H 6.386 0 3 426 40 40 TYR C C 172.141 0 1 427 40 40 TYR CA C 55.775 0.059 1 428 40 40 TYR CB C 40.065 0.119 1 429 40 40 TYR N N 126.729 0.049 1 430 41 41 THR H H 7.941 0.007 1 431 41 41 THR HA H 5.544 0.011 1 432 41 41 THR HB H 3.851 0.008 1 433 41 41 THR HG2 H 0.468 0.012 1 434 41 41 THR C C 174.998 0 1 435 41 41 THR CA C 58.116 0.073 1 436 41 41 THR CB C 70.659 0.228 1 437 41 41 THR CG2 C 21.925 0.015 1 438 41 41 THR N N 107.27 0.093 1 439 42 42 GLN H H 8.728 0.008 1 440 42 42 GLN HA H 5.164 0.006 1 441 42 42 GLN HB2 H 2.229 0.015 2 442 42 42 GLN HB3 H 2.151 0.009 2 443 42 42 GLN HE21 H 6.929 0.01 2 444 42 42 GLN HE22 H 7.432 0.001 2 445 42 42 GLN CA C 53.535 0.226 1 446 42 42 GLN CB C 30.075 0.01 1 447 42 42 GLN CD C 177.411 0.007 1 448 42 42 GLN N N 116.62 0.086 1 449 42 42 GLN NE2 N 112.584 0.294 1 450 43 43 PRO HA H 5.004 0.011 1 451 43 43 PRO HB2 H 2.385 0.009 2 452 43 43 PRO HB3 H 1.852 0.003 2 453 43 43 PRO HG2 H 1.389 0 2 454 43 43 PRO HG3 H 2.099 0.004 2 455 43 43 PRO HD2 H 3.915 0.022 2 456 43 43 PRO HD3 H 3.82 0.006 2 457 43 43 PRO C C 177.323 0 1 458 43 43 PRO CA C 62.344 0.047 1 459 43 43 PRO CB C 32.593 0.118 1 460 43 43 PRO CG C 27.352 0.08 1 461 43 43 PRO CD C 51.181 0 1 462 44 44 VAL H H 8.453 0.007 1 463 44 44 VAL HA H 3.473 0.018 1 464 44 44 VAL HB H 1.815 0.018 1 465 44 44 VAL HG1 H -0.085 0.012 2 466 44 44 VAL HG2 H 0.761 0.014 2 467 44 44 VAL C C 175.357 0 1 468 44 44 VAL CA C 65.638 0.079 1 469 44 44 VAL CB C 31.807 0.123 1 470 44 44 VAL CG1 C 25.563 0 2 471 44 44 VAL CG2 C 21.159 0 2 472 44 44 VAL N N 121.29 0.075 1 473 45 45 ALA H H 8.45 0.007 1 474 45 45 ALA HA H 4.33 0.02 1 475 45 45 ALA HB H 1.242 0.025 1 476 45 45 ALA C C 176.139 0 1 477 45 45 ALA CA C 51.719 0.096 1 478 45 45 ALA CB C 22.341 0.151 1 479 45 45 ALA N N 128.036 0.073 1 480 46 46 GLN H H 6.993 0.007 1 481 46 46 GLN HA H 4.324 0.01 1 482 46 46 GLN HB2 H 2.098 0.011 2 483 46 46 GLN HB3 H 2.316 0.012 2 484 46 46 GLN HG2 H 1.583 0.007 2 485 46 46 GLN HG3 H 1.501 0.239 2 486 46 46 GLN HE21 H 6.807 0.022 2 487 46 46 GLN HE22 H 7.637 0.002 2 488 46 46 GLN C C 173.017 0 1 489 46 46 GLN CA C 54.749 0.069 1 490 46 46 GLN CB C 33.565 0.24 1 491 46 46 GLN CG C 33.398 0 1 492 46 46 GLN CD C 180.146 0.026 1 493 46 46 GLN N N 113.747 0.089 1 494 46 46 GLN NE2 N 112.298 0.179 1 495 47 47 TRP H H 8.488 0.006 1 496 47 47 TRP HA H 4.697 0 1 497 47 47 TRP HD1 H 7.007 0 1 498 47 47 TRP HE1 H 9.424 0 1 499 47 47 TRP C C 173.983 0 1 500 47 47 TRP CA C 58.7 0.036 1 501 47 47 TRP CB C 32.599 0.175 1 502 47 47 TRP N N 121.941 0.101 1 503 47 47 TRP NE1 N 127.526 0 1 504 48 48 HIS H H 8.734 0.022 1 505 48 48 HIS HA H 5.213 0.015 1 506 48 48 HIS HB2 H 2.659 0.013 2 507 48 48 HIS HB3 H 3.12 0.035 2 508 48 48 HIS HD1 H 6.492 0 1 509 48 48 HIS C C 173.534 0 1 510 48 48 HIS CA C 54.817 0.18 1 511 48 48 HIS CB C 32.353 0.069 1 512 48 48 HIS N N 119.673 0.114 1 513 49 49 ASP H H 9.161 0.006 1 514 49 49 ASP HA H 4.748 0.024 1 515 49 49 ASP HB2 H 2.578 0.023 2 516 49 49 ASP HB3 H 3.152 0.014 2 517 49 49 ASP C C 177.251 0 1 518 49 49 ASP CA C 53.683 0.037 1 519 49 49 ASP CB C 40.615 0.121 1 520 49 49 ASP N N 127.993 0.069 1 521 50 50 ARG H H 7.788 0.007 1 522 50 50 ARG HA H 4.306 0.01 1 523 50 50 ARG HB2 H 1.581 0.034 2 524 50 50 ARG HB3 H 1.881 0.011 2 525 50 50 ARG HG2 H 1.934 0.013 2 526 50 50 ARG HG3 H 1.524 0.002 2 527 50 50 ARG HD2 H 2.952 0.001 2 528 50 50 ARG HD3 H 3.209 0.005 2 529 50 50 ARG C C 176.596 0 1 530 50 50 ARG CA C 54.744 0.149 1 531 50 50 ARG CB C 30.711 0.111 1 532 50 50 ARG CG C 25.523 0.076 1 533 50 50 ARG CD C 43.235 0.021 1 534 50 50 ARG N N 123.471 0.057 1 535 51 51 GLY H H 8.546 0.006 1 536 51 51 GLY HA2 H 3.824 0.01 2 537 51 51 GLY HA3 H 4.069 0.006 2 538 51 51 GLY C C 172.479 0 1 539 51 51 GLY CA C 44.688 0.055 1 540 51 51 GLY N N 110.197 0.037 1 541 52 52 GLU H H 8.276 0.004 1 542 52 52 GLU HA H 4.457 0.016 1 543 52 52 GLU HB2 H 1.617 0.013 2 544 52 52 GLU HB3 H 1.866 0.012 2 545 52 52 GLU HG2 H 1.86 0.005 2 546 52 52 GLU HG3 H 2.18 0.013 2 547 52 52 GLU C C 177.238 0 1 548 52 52 GLU CA C 56.13 0.084 1 549 52 52 GLU CB C 30.636 0.051 1 550 52 52 GLU CG C 36.964 0.055 1 551 52 52 GLU N N 118.057 0.044 1 552 53 53 GLN H H 8.676 0.011 1 553 53 53 GLN HA H 4.708 0.01 1 554 53 53 GLN HB2 H 2.129 0.011 2 555 53 53 GLN HB3 H 2.411 0.013 2 556 53 53 GLN HG2 H 2.463 0 2 557 53 53 GLN HG3 H 1.458 0.015 2 558 53 53 GLN HE21 H 6.66 0.002 2 559 53 53 GLN HE22 H 7.032 0.008 2 560 53 53 GLN C C 174.21 0 1 561 53 53 GLN CA C 54.216 0.044 1 562 53 53 GLN CB C 33.949 0.112 1 563 53 53 GLN CG C 33.787 0.037 1 564 53 53 GLN CD C 179.041 0.004 1 565 53 53 GLN N N 122.549 0.048 1 566 53 53 GLN NE2 N 110.403 0.246 1 567 54 54 GLU H H 8.771 0.007 1 568 54 54 GLU HA H 4.118 0.004 1 569 54 54 GLU HB2 H 2.006 0.014 2 570 54 54 GLU HB3 H 2.293 0.009 2 571 54 54 GLU HG2 H 2.49 0.004 2 572 54 54 GLU HG3 H 2.394 0.001 2 573 54 54 GLU C C 175.56 0 1 574 54 54 GLU CA C 57.886 0.075 1 575 54 54 GLU CB C 30.475 0.041 1 576 54 54 GLU CG C 36.859 0.053 1 577 54 54 GLU N N 119.449 0.044 1 578 55 55 VAL H H 8.33 0.006 1 579 55 55 VAL HA H 4.163 0.013 1 580 55 55 VAL HB H 1.663 0.015 1 581 55 55 VAL HG1 H 0.747 0.014 2 582 55 55 VAL HG2 H 0.738 0 2 583 55 55 VAL C C 173.175 0 1 584 55 55 VAL CA C 62.216 0.052 1 585 55 55 VAL CB C 34.359 0.284 1 586 55 55 VAL CG1 C 24.689 0.043 2 587 55 55 VAL CG2 C 23.038 0.034 2 588 55 55 VAL N N 124.494 0.082 1 589 56 56 PHE H H 8.637 0.006 1 590 56 56 PHE HA H 4.741 0.011 1 591 56 56 PHE HB2 H 2.063 0.013 2 592 56 56 PHE HB3 H 2.952 0.016 2 593 56 56 PHE HD1 H 7.086 0 3 594 56 56 PHE C C 172.346 0 1 595 56 56 PHE CA C 56.309 0.1 1 596 56 56 PHE CB C 42.929 0.087 1 597 56 56 PHE N N 124.874 0.028 1 598 57 57 GLU H H 9.325 0.006 1 599 57 57 GLU HA H 4.885 0.014 1 600 57 57 GLU HB2 H 2.004 0.011 2 601 57 57 GLU HB3 H 1.81 0.032 2 602 57 57 GLU HG2 H 1.787 0.007 2 603 57 57 GLU HG3 H 1.779 0 2 604 57 57 GLU C C 174.512 0 1 605 57 57 GLU CA C 54.709 0.056 1 606 57 57 GLU CB C 33.46 0.058 1 607 57 57 GLU CG C 39.023 0.026 1 608 57 57 GLU N N 120.512 0.043 1 609 58 58 TYR H H 9.834 0.005 1 610 58 58 TYR HA H 4.866 0.005 1 611 58 58 TYR HB2 H 2.602 0 2 612 58 58 TYR HB3 H 2.74 0.015 2 613 58 58 TYR HD1 H 6.357 0 3 614 58 58 TYR HE1 H 6.531 0 3 615 58 58 TYR C C 173.924 0 1 616 58 58 TYR CA C 57.202 0.023 1 617 58 58 TYR CB C 38.195 0.159 1 618 58 58 TYR N N 131.227 0.069 1 619 59 59 CYS H H 8.551 0.006 1 620 59 59 CYS HA H 5.182 0.018 1 621 59 59 CYS HB2 H 2.585 0.01 2 622 59 59 CYS HB3 H 3.144 0.01 2 623 59 59 CYS C C 174.698 0 1 624 59 59 CYS CA C 57.131 0.065 1 625 59 59 CYS CB C 27.278 0.113 1 626 59 59 CYS N N 123.625 0.042 1 627 60 60 LEU H H 9.406 0.014 1 628 60 60 LEU HA H 4.934 0.017 1 629 60 60 LEU HB2 H 1.765 0.006 2 630 60 60 LEU HB3 H 2.181 0.012 2 631 60 60 LEU HG H 1.532 0.004 1 632 60 60 LEU HD1 H 0.5 0.011 2 633 60 60 LEU HD2 H 0.524 0.003 2 634 60 60 LEU C C 179.87 0 1 635 60 60 LEU CA C 56.258 0.175 1 636 60 60 LEU CB C 42.519 0.084 1 637 60 60 LEU CG C 30.343 0.065 1 638 60 60 LEU CD1 C 26.712 0.07 2 639 60 60 LEU CD2 C 24.686 0.052 2 640 60 60 LEU N N 130.211 0.024 1 641 61 61 GLU H H 8.692 0.008 1 642 61 61 GLU HA H 4.099 0.007 1 643 61 61 GLU HB2 H 2.232 0.017 2 644 61 61 GLU HB3 H 2.241 0.014 2 645 61 61 GLU HG2 H 2.371 0.003 2 646 61 61 GLU HG3 H 2.515 0.014 2 647 61 61 GLU C C 175.816 0 1 648 61 61 GLU CA C 59.461 0.087 1 649 61 61 GLU CB C 31.056 0.067 1 650 61 61 GLU CG C 37.795 0.043 1 651 61 61 GLU N N 118.583 0.048 1 652 62 62 ASP H H 7.583 0.006 1 653 62 62 ASP HA H 4.71 0.003 1 654 62 62 ASP HB2 H 2.614 0.01 2 655 62 62 ASP HB3 H 3.154 0.01 2 656 62 62 ASP C C 177.171 0 1 657 62 62 ASP CA C 53.365 0.058 1 658 62 62 ASP CB C 40.608 0.063 1 659 62 62 ASP N N 114.618 0.058 1 660 63 63 GLY H H 8.163 0.007 1 661 63 63 GLY HA2 H 3.57 0.01 2 662 63 63 GLY HA3 H 4.351 0.011 2 663 63 63 GLY C C 174.71 0 1 664 63 63 GLY CA C 45.014 0.074 1 665 63 63 GLY N N 108.977 0.076 1 666 64 64 SER H H 8.33 0.018 1 667 64 64 SER HA H 4.372 0.005 1 668 64 64 SER HB2 H 4.132 0.018 2 669 64 64 SER HB3 H 3.985 0.014 2 670 64 64 SER C C 172.098 0 1 671 64 64 SER CA C 60.279 0.112 1 672 64 64 SER CB C 63.492 0.129 1 673 64 64 SER N N 118.418 0.035 1 674 65 65 LEU H H 8.246 0.006 1 675 65 65 LEU HA H 5.416 0.009 1 676 65 65 LEU HB2 H 1.202 0.009 2 677 65 65 LEU HB3 H 1.736 0.013 2 678 65 65 LEU HG H 0.814 0.009 1 679 65 65 LEU HD1 H 0.81 0.015 2 680 65 65 LEU HD2 H 0.843 0.017 2 681 65 65 LEU C C 177.291 0 1 682 65 65 LEU CA C 54.032 0.049 1 683 65 65 LEU CB C 45.988 0.079 1 684 65 65 LEU CG C 25.541 0.032 1 685 65 65 LEU CD1 C 24.565 0.078 2 686 65 65 LEU CD2 C 23.779 0 2 687 65 65 LEU N N 119.785 0.077 1 688 66 66 ILE H H 8.919 0.006 1 689 66 66 ILE HA H 4.163 0.009 1 690 66 66 ILE HB H 1.322 0.011 1 691 66 66 ILE HG12 H 1.113 0.012 2 692 66 66 ILE HG13 H 0.684 0.045 2 693 66 66 ILE HG2 H 0.629 0.016 1 694 66 66 ILE HD1 H -0.13 0.005 1 695 66 66 ILE C C 174.51 0 1 696 66 66 ILE CA C 61.281 0.058 1 697 66 66 ILE CB C 42.247 0.077 1 698 66 66 ILE CG1 C 27.102 0.151 1 699 66 66 ILE CG2 C 17.884 0.085 1 700 66 66 ILE CD1 C 13.118 0.084 1 701 66 66 ILE N N 122.97 0.057 1 702 67 67 ARG H H 9.524 0.005 1 703 67 67 ARG HA H 5.728 0.012 1 704 67 67 ARG HB2 H 2.141 0.006 2 705 67 67 ARG HB3 H 1.405 0.009 2 706 67 67 ARG HG2 H 1.602 0.002 2 707 67 67 ARG HG3 H 1.361 0 2 708 67 67 ARG HD2 H 2.997 0.007 2 709 67 67 ARG HD3 H 3.351 0.005 2 710 67 67 ARG C C 173.954 0 1 711 67 67 ARG CA C 55.208 0.07 1 712 67 67 ARG CB C 29.93 0.024 1 713 67 67 ARG CG C 28.837 0.039 1 714 67 67 ARG CD C 43.785 0.068 1 715 67 67 ARG N N 129.427 0.063 1 716 68 68 ALA H H 8.999 0.008 1 717 68 68 ALA HA H 5.274 0.012 1 718 68 68 ALA HB H 1.748 0.015 1 719 68 68 ALA C C 177.09 0 1 720 68 68 ALA CA C 50.545 0.065 1 721 68 68 ALA CB C 24.643 0.085 1 722 68 68 ALA N N 124.658 0.051 1 723 69 69 THR H H 8.485 0.006 1 724 69 69 THR HA H 5.178 0.013 1 725 69 69 THR HB H 4.988 0.013 1 726 69 69 THR HG2 H 1.455 0.01 1 727 69 69 THR C C 176.149 0 1 728 69 69 THR CA C 62.135 0.104 1 729 69 69 THR CB C 69.916 0.189 1 730 69 69 THR CG2 C 22.727 0.048 1 731 69 69 THR N N 110.212 0.038 1 732 70 70 LYS H H 9.041 0.009 1 733 70 70 LYS HA H 4.377 0.027 1 734 70 70 LYS HB2 H 1.53 0.02 2 735 70 70 LYS HB3 H 1.712 0.018 2 736 70 70 LYS HG2 H 1.317 0.009 2 737 70 70 LYS HG3 H 1.333 0.033 2 738 70 70 LYS HD2 H 2.104 0.022 2 739 70 70 LYS HD3 H 2.002 0.027 2 740 70 70 LYS HE2 H 2.633 0.016 2 741 70 70 LYS HE3 H 2.461 0.013 2 742 70 70 LYS C C 176.298 0 1 743 70 70 LYS CA C 59.119 0.104 1 744 70 70 LYS CB C 33.269 0.042 1 745 70 70 LYS CG C 24.336 0.027 1 746 70 70 LYS CD C 29.677 0.046 1 747 70 70 LYS CE C 41.43 0.126 1 748 70 70 LYS N N 119.012 0.045 1 749 71 71 ASP H H 8.682 0.007 1 750 71 71 ASP HA H 4.569 0.007 1 751 71 71 ASP HB2 H 2.626 0.027 2 752 71 71 ASP HB3 H 2.907 0.016 2 753 71 71 ASP C C 176.287 0 1 754 71 71 ASP CA C 52.801 0.098 1 755 71 71 ASP CB C 41.135 0.063 1 756 71 71 ASP N N 112.61 0.047 1 757 72 72 HIS H H 7.993 0.006 1 758 72 72 HIS HA H 3.828 0.008 1 759 72 72 HIS HB2 H 3.299 0 2 760 72 72 HIS HB3 H 3.296 0.012 2 761 72 72 HIS HD1 H 6.881 0 1 762 72 72 HIS C C 176.272 0 1 763 72 72 HIS CA C 59.681 0.023 1 764 72 72 HIS CB C 32.116 0.163 1 765 72 72 HIS N N 124.067 0.044 1 766 73 73 LYS H H 8.044 0.007 1 767 73 73 LYS HA H 4.849 0.019 1 768 73 73 LYS HB2 H 1.159 0.016 2 769 73 73 LYS HB3 H 1.682 0.033 2 770 73 73 LYS HG2 H 1.624 0.008 2 771 73 73 LYS HG3 H 1.142 0.026 2 772 73 73 LYS HD2 H 1.547 0 2 773 73 73 LYS HD3 H 1.547 0 2 774 73 73 LYS HE2 H 2.981 0 2 775 73 73 LYS HE3 H 2.981 0 2 776 73 73 LYS C C 175.075 0 1 777 73 73 LYS CA C 56.895 0.076 1 778 73 73 LYS CB C 33.6 0.063 1 779 73 73 LYS CG C 25.848 0.082 1 780 73 73 LYS CD C 29.244 0 1 781 73 73 LYS N N 128.861 0.073 1 782 74 74 PHE H H 8.915 0.011 1 783 74 74 PHE HA H 5.216 0.009 1 784 74 74 PHE HB2 H 2.902 0.012 2 785 74 74 PHE HB3 H 2.587 0.008 2 786 74 74 PHE HD1 H 7.291 0.004 3 787 74 74 PHE HE1 H 6.982 0 3 788 74 74 PHE C C 174.639 0 1 789 74 74 PHE CA C 56.01 0.112 1 790 74 74 PHE CB C 45.557 0.06 1 791 74 74 PHE N N 121.078 0.091 1 792 75 75 MET H H 8.364 0.005 1 793 75 75 MET HA H 5.333 0.01 1 794 75 75 MET HB2 H 1.832 0.01 2 795 75 75 MET HB3 H 2.107 0.019 2 796 75 75 MET HG2 H 2.314 0.011 2 797 75 75 MET HG3 H 3.095 0.01 2 798 75 75 MET C C 178.533 0 1 799 75 75 MET CA C 55.509 0.034 1 800 75 75 MET CB C 35.995 0.058 1 801 75 75 MET CG C 32.292 0.067 1 802 75 75 MET N N 118.732 0.041 1 803 76 76 THR H H 9.42 0.009 1 804 76 76 THR HA H 5.102 0.011 1 805 76 76 THR HB H 4.818 0.016 1 806 76 76 THR HG2 H 1.232 0.01 1 807 76 76 THR C C 178.199 0 1 808 76 76 THR CA C 61.466 0.05 1 809 76 76 THR CB C 71.288 0.058 1 810 76 76 THR CG2 C 23.125 0.076 1 811 76 76 THR N N 118.771 0.045 1 812 77 77 VAL H H 8.209 0.006 1 813 77 77 VAL HA H 3.822 0.007 1 814 77 77 VAL HB H 2.03 0.013 1 815 77 77 VAL HG1 H 1.038 0.012 2 816 77 77 VAL HG2 H 1.058 0.017 2 817 77 77 VAL C C 175.137 0 1 818 77 77 VAL CA C 65.324 0.122 1 819 77 77 VAL CB C 32.027 0.067 1 820 77 77 VAL CG1 C 21.368 0.036 2 821 77 77 VAL N N 118.362 0.112 1 822 78 78 ASP H H 8.008 0.006 1 823 78 78 ASP HA H 4.678 0.011 1 824 78 78 ASP HB2 H 2.729 0.028 2 825 78 78 ASP HB3 H 2.904 0.011 2 826 78 78 ASP C C 176.622 0 1 827 78 78 ASP CA C 53.372 0.077 1 828 78 78 ASP CB C 40.175 0.106 1 829 78 78 ASP N N 116.631 0.113 1 830 79 79 GLY H H 8.306 0.007 1 831 79 79 GLY HA2 H 3.743 0.016 2 832 79 79 GLY HA3 H 4.202 0.012 2 833 79 79 GLY C C 174.37 0 1 834 79 79 GLY CA C 45.764 0.123 1 835 79 79 GLY N N 108.18 0.106 1 836 80 80 GLN H H 7.329 0.006 1 837 80 80 GLN HA H 4.381 0.014 1 838 80 80 GLN HB2 H 2.084 0.022 2 839 80 80 GLN HB3 H 1.946 0.019 2 840 80 80 GLN HG2 H 2.265 0.005 2 841 80 80 GLN HG3 H 2.083 0.022 2 842 80 80 GLN HE21 H 6.433 0.003 2 843 80 80 GLN HE22 H 7.148 0.002 2 844 80 80 GLN C C 174.295 0 1 845 80 80 GLN CA C 55.275 0.097 1 846 80 80 GLN CB C 30.763 0.074 1 847 80 80 GLN CG C 34.627 0.05 1 848 80 80 GLN CD C 180.041 0.021 1 849 80 80 GLN N N 118.133 0.033 1 850 80 80 GLN NE2 N 108.65 0.182 1 851 81 81 MET H H 8.447 0.004 1 852 81 81 MET HA H 5.158 0.017 1 853 81 81 MET HB2 H 1.594 0.006 2 854 81 81 MET HB3 H 2.151 0.014 2 855 81 81 MET HG2 H 2.602 0.011 2 856 81 81 MET C C 175.321 0 1 857 81 81 MET CA C 53.063 0.097 1 858 81 81 MET CB C 32.263 0.106 1 859 81 81 MET CG C 31.564 0.17 1 860 81 81 MET N N 119.745 0.034 1 861 82 82 LEU H H 8.646 0.005 1 862 82 82 LEU HA H 5.147 0.001 1 863 82 82 LEU HB2 H 2.211 0.002 2 864 82 82 LEU HB3 H 2.013 0 2 865 82 82 LEU HD1 H 1.196 0.001 2 866 82 82 LEU HD2 H 1.196 0.001 2 867 82 82 LEU CA C 51.464 0 1 868 82 82 LEU CB C 45.515 0.112 1 869 82 82 LEU N N 124.764 0.048 1 870 83 83 PRO HA H 4.579 0 1 871 83 83 PRO HB3 H 1.829 0 2 872 83 83 PRO C C 178.539 0 1 873 83 83 PRO CA C 62.861 0.131 1 874 83 83 PRO CB C 32.413 0.114 1 875 83 83 PRO CG C 27.982 0 1 876 83 83 PRO CD C 50.837 0 1 877 84 84 ILE H H 9.548 0.014 1 878 84 84 ILE HA H 3.878 0.013 1 879 84 84 ILE HB H 2.015 0.011 1 880 84 84 ILE HG12 H 0.432 0.003 2 881 84 84 ILE HG13 H -0.287 0.015 2 882 84 84 ILE HG2 H 0.996 0.01 1 883 84 84 ILE HD1 H -0.108 0.005 1 884 84 84 ILE C C 175.811 0 1 885 84 84 ILE CA C 63.999 0.028 1 886 84 84 ILE CB C 37.5 0.047 1 887 84 84 ILE CG1 C 28.445 0.081 1 888 84 84 ILE CG2 C 17.114 0.061 1 889 84 84 ILE CD1 C 14.55 0 1 890 84 84 ILE N N 127.688 0.154 1 891 85 85 ASP H H 7.679 0.005 1 892 85 85 ASP HA H 4.707 0.012 1 893 85 85 ASP HB2 H 2.44 0.015 2 894 85 85 ASP HB3 H 3.012 0.039 2 895 85 85 ASP C C 178.412 0 1 896 85 85 ASP CA C 58.511 0.047 1 897 85 85 ASP CB C 42.422 0.103 1 898 85 85 ASP N N 119.766 0.036 1 899 86 86 GLU H H 7.223 0.007 1 900 86 86 GLU HA H 4.555 0 1 901 86 86 GLU C C 178.239 0 1 902 86 86 GLU CA C 58.935 0.013 1 903 86 86 GLU CB C 29.499 0.006 1 904 86 86 GLU CG C 36.5 0 1 905 86 86 GLU N N 117.254 0.033 1 906 87 87 ILE H H 7.805 0.013 1 907 87 87 ILE HA H 3.366 0.015 1 908 87 87 ILE HB H 1.98 0.013 1 909 87 87 ILE HG12 H 0.585 0.003 2 910 87 87 ILE HG13 H 1.706 0.01 2 911 87 87 ILE HG2 H 0.819 0.013 1 912 87 87 ILE HD1 H 0.852 0.009 1 913 87 87 ILE C C 178.359 0 1 914 87 87 ILE CA C 66.325 0.174 1 915 87 87 ILE CB C 38.043 0.02 1 916 87 87 ILE CG1 C 30.063 0.074 1 917 87 87 ILE CG2 C 17.316 0 1 918 87 87 ILE CD1 C 14.999 0.035 1 919 87 87 ILE N N 121.083 0.052 1 920 88 88 PHE H H 8.218 0.005 1 921 88 88 PHE HA H 4.531 0.013 1 922 88 88 PHE HB2 H 3.279 0.01 2 923 88 88 PHE HB3 H 3.397 0.021 2 924 88 88 PHE HD1 H 7.13 0.014 3 925 88 88 PHE HE1 H 6.802 0 3 926 88 88 PHE C C 178.716 0 1 927 88 88 PHE CA C 59.887 0.045 1 928 88 88 PHE CB C 38.752 0.06 1 929 88 88 PHE N N 116.786 0.064 1 930 89 89 GLU H H 8.706 0.008 1 931 89 89 GLU HA H 3.51 0.008 1 932 89 89 GLU HB2 H 2.135 0.002 2 933 89 89 GLU HB3 H 2.036 0.008 2 934 89 89 GLU HG2 H 2.607 0.004 2 935 89 89 GLU HG3 H 2.275 0.04 2 936 89 89 GLU C C 178.609 0 1 937 89 89 GLU CA C 59.807 0.093 1 938 89 89 GLU CB C 29.748 0.06 1 939 89 89 GLU CG C 36.525 0.068 1 940 89 89 GLU N N 121.535 0.029 1 941 90 90 ARG H H 8.411 0.005 1 942 90 90 ARG HA H 4.237 0.01 1 943 90 90 ARG HB2 H 2.09 0.011 2 944 90 90 ARG HB3 H 1.622 0.021 2 945 90 90 ARG HG2 H 1.619 0.003 2 946 90 90 ARG HG3 H 1.916 0.019 2 947 90 90 ARG HD2 H 3.296 0.003 2 948 90 90 ARG HD3 H 3.084 0.007 2 949 90 90 ARG C C 174.536 0 1 950 90 90 ARG CA C 56.359 0.074 1 951 90 90 ARG CB C 30.488 0.078 1 952 90 90 ARG CG C 27.65 0.032 1 953 90 90 ARG CD C 44.568 0.063 1 954 90 90 ARG N N 114.507 0.064 1 955 91 91 GLU H H 7.543 0.005 1 956 91 91 GLU HA H 4.232 0.012 1 957 91 91 GLU HB2 H 2.033 0.003 2 958 91 91 GLU HB3 H 2.224 0.015 2 959 91 91 GLU HG2 H 2.036 0 2 960 91 91 GLU HG3 H 2.22 0.012 2 961 91 91 GLU C C 175.681 0 1 962 91 91 GLU CA C 56.389 0.075 1 963 91 91 GLU CB C 26.668 0.067 1 964 91 91 GLU CG C 36.231 0.094 1 965 91 91 GLU N N 116.221 0.023 1 966 92 92 LEU H H 8.016 0.008 1 967 92 92 LEU HA H 4.508 0.012 1 968 92 92 LEU HB2 H 1.537 0.022 2 969 92 92 LEU HB3 H 1.681 0.02 2 970 92 92 LEU HG H 0.791 0 1 971 92 92 LEU HD1 H 0.793 0.011 2 972 92 92 LEU HD2 H 0.793 0.011 2 973 92 92 LEU C C 175.51 0 1 974 92 92 LEU CA C 53.643 0.043 1 975 92 92 LEU CB C 42.722 0.045 1 976 92 92 LEU CG C 26.091 0.002 1 977 92 92 LEU CD1 C 21.605 0.025 2 978 92 92 LEU CD2 C 21.63 0 2 979 92 92 LEU N N 117.453 0.103 1 980 93 93 ASP H H 8.322 0.007 1 981 93 93 ASP HA H 4.863 0.008 1 982 93 93 ASP HB2 H 2.446 0.021 2 983 93 93 ASP HB3 H 2.535 0.02 2 984 93 93 ASP C C 176.922 0 1 985 93 93 ASP CA C 53.684 0.088 1 986 93 93 ASP CB C 42.88 0.077 1 987 93 93 ASP N N 118.444 0.056 1 988 94 94 LEU H H 8.774 0.006 1 989 94 94 LEU HA H 4.28 0 1 990 94 94 LEU HB2 H 1.476 0 2 991 94 94 LEU HB3 H 1.57 0.005 2 992 94 94 LEU HG H 1.115 0 1 993 94 94 LEU C C 177.091 0 1 994 94 94 LEU CA C 55.865 0.059 1 995 94 94 LEU CB C 43.235 0.045 1 996 94 94 LEU CG C 29.059 0 1 997 94 94 LEU CD1 C 25.889 0 2 998 94 94 LEU CD2 C 25.889 0 2 999 94 94 LEU N N 124.284 0.034 1 1000 95 95 MET H H 8.499 0.006 1 1001 95 95 MET HA H 4.169 0.009 1 1002 95 95 MET HB2 H 1.766 0.014 2 1003 95 95 MET HB3 H 1.742 0 2 1004 95 95 MET HG2 H 2.33 0.011 2 1005 95 95 MET HG3 H 2.451 0.039 2 1006 95 95 MET C C 174.766 0 1 1007 95 95 MET CA C 55.738 0.055 1 1008 95 95 MET CB C 32.782 0.133 1 1009 95 95 MET CG C 32.071 0.051 1 1010 95 95 MET N N 120.703 0.068 1 1011 96 96 ARG H H 8.159 0.008 1 1012 96 96 ARG HA H 4.523 0.011 1 1013 96 96 ARG HB2 H 1.641 0.004 2 1014 96 96 ARG HB3 H 1.361 0.013 2 1015 96 96 ARG HG2 H 1.054 0.015 2 1016 96 96 ARG HG3 H 1.056 0 2 1017 96 96 ARG HD2 H 2.889 0.014 2 1018 96 96 ARG C C 175.686 0 1 1019 96 96 ARG CA C 54.788 0.091 1 1020 96 96 ARG CB C 32.517 0.144 1 1021 96 96 ARG CG C 27.206 0.052 1 1022 96 96 ARG CD C 43.641 0.005 1 1023 96 96 ARG N N 126.353 0.092 1 1024 97 97 VAL H H 9.051 0.006 1 1025 97 97 VAL HA H 4.072 0.01 1 1026 97 97 VAL HB H 1.998 0.014 1 1027 97 97 VAL HG1 H 0.84 0.017 2 1028 97 97 VAL HG2 H 0.875 0.003 2 1029 97 97 VAL C C 175.337 0 1 1030 97 97 VAL CA C 62.362 0.073 1 1031 97 97 VAL CB C 31.961 0.073 1 1032 97 97 VAL CG1 C 22.153 0.077 2 1033 97 97 VAL CG2 C 20.497 0.073 2 1034 97 97 VAL N N 126.504 0.059 1 1035 98 98 ASP H H 8.258 0.006 1 1036 98 98 ASP HA H 4.481 0 1 1037 98 98 ASP HB2 H 2.571 0.023 2 1038 98 98 ASP HB3 H 2.553 0.007 2 1039 98 98 ASP C C 176.033 0 1 1040 98 98 ASP CA C 54.289 0.018 1 1041 98 98 ASP CB C 42.354 0.039 1 1042 98 98 ASP N N 124.028 0.042 1 1043 99 99 ASN H H 8.199 0.005 1 1044 99 99 ASN HA H 4.143 0 1 1045 99 99 ASN HB2 H 2.317 0 2 1046 99 99 ASN HB3 H 2.107 0 2 1047 99 99 ASN C C 174.864 0 1 1048 99 99 ASN CA C 53.143 0.039 1 1049 99 99 ASN CB C 37.473 0.006 1 1050 99 99 ASN N N 115.268 0.023 1 1051 100 100 LEU H H 7.779 0.01 1 1052 100 100 LEU HA H 4.248 0.002 1 1053 100 100 LEU HB2 H 1.424 0.012 2 1054 100 100 LEU HB3 H 0.878 0.01 2 1055 100 100 LEU HG H 1.354 0.025 1 1056 100 100 LEU HD1 H 0.539 0.005 2 1057 100 100 LEU HD2 H 0.41 0 2 1058 100 100 LEU CA C 53.165 0.049 1 1059 100 100 LEU CB C 40.482 0.025 1 1060 100 100 LEU N N 120.949 0.115 1 1061 101 101 PRO HA H 4.344 0.008 1 1062 101 101 PRO HB2 H 1.959 0.009 2 1063 101 101 PRO HB3 H 2.242 0.008 2 1064 101 101 PRO HG2 H 1.983 0.013 2 1065 101 101 PRO HG3 H 2.05 0.002 2 1066 101 101 PRO HD2 H 3.557 0.004 2 1067 101 101 PRO HD3 H 3.005 0.007 2 1068 101 101 PRO C C 175.193 0 1 1069 101 101 PRO CA C 63.392 0.084 1 1070 101 101 PRO CB C 31.564 0.021 1 1071 101 101 PRO CG C 27.554 0.021 1 1072 101 101 PRO CD C 50.127 0.039 1 1073 102 102 ASN H H 7.845 0.007 1 1074 102 102 ASN CA C 54.582 0 1 1075 102 102 ASN CB C 40.831 0 1 1076 102 102 ASN N N 124.158 0.024 1 1077 103 116 ILE H H 8.512 0.004 1 1078 103 116 ILE HA H 4.524 0.007 1 1079 103 116 ILE HB H 2.056 0.01 1 1080 103 116 ILE HG12 H 1.397 0.01 2 1081 103 116 ILE HG13 H 1.68 0.008 2 1082 103 116 ILE HG2 H 1.092 0.017 1 1083 103 116 ILE HD1 H 1.024 0.023 1 1084 103 116 ILE C C 172.936 0 1 1085 103 116 ILE CA C 60.521 0.099 1 1086 103 116 ILE CB C 40.053 0.023 1 1087 103 116 ILE CG1 C 27.966 0.033 1 1088 103 116 ILE CG2 C 18.69 0.024 1 1089 103 116 ILE CD1 C 13.874 0.055 1 1090 103 116 ILE N N 120.271 0.088 1 1091 104 117 LYS H H 8.411 0.006 1 1092 104 117 LYS HA H 4.794 0.016 1 1093 104 117 LYS HB2 H 1.626 0.013 2 1094 104 117 LYS HB3 H 1.841 0.01 2 1095 104 117 LYS HG2 H 1.341 0.015 2 1096 104 117 LYS HG3 H 1.315 0.011 2 1097 104 117 LYS HD2 H 1.52 0.001 2 1098 104 117 LYS HD3 H 1.519 0 2 1099 104 117 LYS HE2 H 3.013 0 2 1100 104 117 LYS HE3 H 3.1 0 2 1101 104 117 LYS C C 176.247 0 1 1102 104 117 LYS CA C 54.489 0.071 1 1103 104 117 LYS CB C 35.4 0.046 1 1104 104 117 LYS CG C 24.6 0.033 1 1105 104 117 LYS CD C 29.369 0.031 1 1106 104 117 LYS CE C 42.267 0 1 1107 104 117 LYS N N 124.596 0.049 1 1108 105 118 ILE H H 9.765 0.006 1 1109 105 118 ILE HA H 4.011 0.012 1 1110 105 118 ILE HB H 2.022 0.018 1 1111 105 118 ILE HG12 H 1.859 0.018 2 1112 105 118 ILE HG13 H 1.269 0 2 1113 105 118 ILE HG2 H 1.095 0.013 1 1114 105 118 ILE HD1 H 0.641 0.015 1 1115 105 118 ILE C C 175.214 0 1 1116 105 118 ILE CA C 63.079 0.152 1 1117 105 118 ILE CB C 38.6 0.074 1 1118 105 118 ILE CG1 C 27.756 0 1 1119 105 118 ILE CG2 C 21.433 0.126 1 1120 105 118 ILE CD1 C 15.073 0 1 1121 105 118 ILE N N 120.664 0.043 1 1122 106 119 ALA H H 9.455 0.01 1 1123 106 119 ALA HA H 4.651 0.01 1 1124 106 119 ALA HB H 1.478 0.019 1 1125 106 119 ALA C C 178.423 0 1 1126 106 119 ALA CA C 54.274 0.1 1 1127 106 119 ALA CB C 21.003 0.063 1 1128 106 119 ALA N N 131.705 0.078 1 1129 107 120 THR H H 7.933 0.007 1 1130 107 120 THR HA H 4.848 0.008 1 1131 107 120 THR HB H 4.241 0.006 1 1132 107 120 THR HG2 H 1.167 0.015 1 1133 107 120 THR C C 171.162 0 1 1134 107 120 THR CA C 60.11 0.107 1 1135 107 120 THR CB C 73.66 0.072 1 1136 107 120 THR CG2 C 21.801 0.049 1 1137 107 120 THR N N 106.265 0.046 1 1138 108 121 ARG H H 8.313 0.006 1 1139 108 121 ARG HA H 4.674 0.009 1 1140 108 121 ARG HB2 H 0.084 0.015 2 1141 108 121 ARG HB3 H 1.142 0.011 2 1142 108 121 ARG HG2 H 0.439 0.012 2 1143 108 121 ARG HG3 H 0.955 0.008 2 1144 108 121 ARG HD2 H 2.605 0.007 2 1145 108 121 ARG HD3 H 2.784 0.004 2 1146 108 121 ARG C C 174.694 0 1 1147 108 121 ARG CA C 54.308 0.098 1 1148 108 121 ARG CB C 33.705 0.044 1 1149 108 121 ARG CG C 26.901 0.069 1 1150 108 121 ARG CD C 44.111 0.08 1 1151 108 121 ARG N N 121.392 0.059 1 1152 109 122 LYS H H 8.742 0.007 1 1153 109 122 LYS HA H 4.776 0.015 1 1154 109 122 LYS HB2 H 1.736 0.002 2 1155 109 122 LYS HB3 H 1.729 0.012 2 1156 109 122 LYS HG2 H 1.31 0.021 2 1157 109 122 LYS HG3 H 1.333 0.018 2 1158 109 122 LYS HD2 H 1.519 0 2 1159 109 122 LYS HD3 H 1.617 0.001 2 1160 109 122 LYS HE2 H 2.869 0 2 1161 109 122 LYS HE3 H 2.923 0 2 1162 109 122 LYS C C 174.684 0 1 1163 109 122 LYS CA C 54.618 0.052 1 1164 109 122 LYS CB C 36.467 0.043 1 1165 109 122 LYS CG C 24.511 0.083 1 1166 109 122 LYS CD C 29.256 0.021 1 1167 109 122 LYS CE C 41.831 0 1 1168 109 122 LYS N N 126.907 0.071 1 1169 110 123 TYR H H 9.026 0.005 1 1170 110 123 TYR HA H 4.013 0.006 1 1171 110 123 TYR HB2 H 2.752 0.012 2 1172 110 123 TYR HB3 H 2.992 0.014 2 1173 110 123 TYR HD1 H 6.344 0 3 1174 110 123 TYR HE1 H 6.518 0.001 3 1175 110 123 TYR C C 175.051 0 1 1176 110 123 TYR CA C 57.774 0.065 1 1177 110 123 TYR CB C 38.293 0.076 1 1178 110 123 TYR N N 126.2 0.057 1 1179 111 124 LEU H H 8.033 0.006 1 1180 111 124 LEU HA H 4.254 0.005 1 1181 111 124 LEU HB2 H 1.239 0 2 1182 111 124 LEU HB3 H 1.233 0.009 2 1183 111 124 LEU HG H 0.756 0 1 1184 111 124 LEU HD1 H 0.728 0.02 2 1185 111 124 LEU HD2 H 0.588 0.047 2 1186 111 124 LEU C C 176.769 0 1 1187 111 124 LEU CA C 54.464 0.08 1 1188 111 124 LEU CB C 42.697 0.064 1 1189 111 124 LEU CG C 25.252 0.236 1 1190 111 124 LEU CD1 C 22.345 0 2 1191 111 124 LEU CD2 C 22.345 0 2 1192 111 124 LEU N N 127.201 0.079 1 1193 112 125 GLY H H 5.718 0.009 1 1194 112 125 GLY HA2 H 3.151 0.013 2 1195 112 125 GLY HA3 H 4.053 0.012 2 1196 112 125 GLY C C 171.796 0 1 1197 112 125 GLY CA C 44.101 0.122 1 1198 112 125 GLY N N 105.487 0.065 1 1199 113 126 LYS H H 8.224 0.004 1 1200 113 126 LYS HA H 4.708 0.012 1 1201 113 126 LYS HB2 H 1.41 0.013 2 1202 113 126 LYS HB3 H 1.647 0.014 2 1203 113 126 LYS HG2 H 1.619 0.016 2 1204 113 126 LYS HG3 H 1.068 0.02 2 1205 113 126 LYS HE2 H 2.92 0 2 1206 113 126 LYS HE3 H 2.918 0 2 1207 113 126 LYS C C 177.032 0 1 1208 113 126 LYS CA C 55.825 0.054 1 1209 113 126 LYS CB C 32.889 0.044 1 1210 113 126 LYS CG C 22.627 0 1 1211 113 126 LYS CD C 25.802 0 1 1212 113 126 LYS CE C 41.691 0 1 1213 113 126 LYS N N 118.843 0.051 1 1214 114 127 GLN H H 8.688 0.006 1 1215 114 127 GLN HA H 4.727 0.017 1 1216 114 127 GLN HB2 H 1.948 0.013 2 1217 114 127 GLN HB3 H 2.281 0.016 2 1218 114 127 GLN HG2 H 1.589 0 2 1219 114 127 GLN HG3 H 1.739 0.018 2 1220 114 127 GLN HE21 H 8.057 0.007 2 1221 114 127 GLN HE22 H 6.722 0.002 2 1222 114 127 GLN C C 174.31 0 1 1223 114 127 GLN CA C 53.685 0.061 1 1224 114 127 GLN CB C 32.9 0.105 1 1225 114 127 GLN CG C 33.227 0.091 1 1226 114 127 GLN CD C 180.535 0.01 1 1227 114 127 GLN N N 119.942 0.066 1 1228 114 127 GLN NE2 N 113.123 0.248 1 1229 115 128 ASN H H 8.877 0.014 1 1230 115 128 ASN HA H 4.445 0.01 1 1231 115 128 ASN HB2 H 2.596 0.01 2 1232 115 128 ASN HB3 H 3 0.006 2 1233 115 128 ASN HD21 H 6.868 0.015 2 1234 115 128 ASN HD22 H 7.689 0.002 2 1235 115 128 ASN C C 175.213 0 1 1236 115 128 ASN CA C 55.18 0.062 1 1237 115 128 ASN CB C 39.418 0.043 1 1238 115 128 ASN CG C 177.517 0.012 1 1239 115 128 ASN N N 121.222 0.075 1 1240 115 128 ASN ND2 N 113.672 0.212 1 1241 116 129 VAL H H 8.246 0.009 1 1242 116 129 VAL HA H 5.125 0.019 1 1243 116 129 VAL HB H 1.994 0.008 1 1244 116 129 VAL HG1 H 0.682 0.011 2 1245 116 129 VAL HG2 H 0.744 0.034 2 1246 116 129 VAL C C 175.661 0 1 1247 116 129 VAL CA C 59.713 0.096 1 1248 116 129 VAL CB C 36.49 0.093 1 1249 116 129 VAL CG1 C 20.455 0.105 2 1250 116 129 VAL CG2 C 22.683 0.015 2 1251 116 129 VAL N N 115.318 0.058 1 1252 117 130 TYR H H 8.672 0.01 1 1253 117 130 TYR HA H 5.212 0.015 1 1254 117 130 TYR HB2 H 2.461 0.02 2 1255 117 130 TYR HB3 H 3.085 0.012 2 1256 117 130 TYR HD1 H 7.173 0.006 3 1257 117 130 TYR HD2 H 7.155 0.014 3 1258 117 130 TYR HE1 H 6.835 0.008 3 1259 117 130 TYR C C 174.211 0 1 1260 117 130 TYR CA C 58.964 0.101 1 1261 117 130 TYR CB C 45.367 0.034 1 1262 117 130 TYR N N 115.14 0.062 1 1263 118 131 ASP H H 9.157 0.004 1 1264 118 131 ASP HA H 5.418 0.03 1 1265 118 131 ASP HB2 H 3.048 0.012 2 1266 118 131 ASP HB3 H 2.506 0.014 2 1267 118 131 ASP C C 175.207 0 1 1268 118 131 ASP CA C 54.638 0.07 1 1269 118 131 ASP CB C 47.172 0.065 1 1270 118 131 ASP N N 118.536 0.059 1 1271 119 132 ILE H H 8.638 0.005 1 1272 119 132 ILE HA H 4.639 0.008 1 1273 119 132 ILE HB H 1.54 0.037 1 1274 119 132 ILE HG12 H 0.368 0.012 2 1275 119 132 ILE HG13 H 0.777 0 2 1276 119 132 ILE HG2 H 0.69 0.015 1 1277 119 132 ILE HD1 H -0.094 0.004 1 1278 119 132 ILE C C 174.682 0 1 1279 119 132 ILE CA C 59.678 0.108 1 1280 119 132 ILE CB C 42.048 0.146 1 1281 119 132 ILE CG1 C 28.099 0 1 1282 119 132 ILE CG2 C 18.579 0.031 1 1283 119 132 ILE CD1 C 13.817 0.069 1 1284 119 132 ILE N N 112.109 0.116 1 1285 120 133 GLY H H 7.942 0.009 1 1286 120 133 GLY HA2 H 4.433 0.009 2 1287 120 133 GLY HA3 H 3.477 0.027 2 1288 120 133 GLY C C 172.071 0 1 1289 120 133 GLY CA C 43.916 0.087 1 1290 120 133 GLY N N 105.714 0.114 1 1291 121 134 VAL H H 8.34 0.005 1 1292 121 134 VAL CA C 59.531 0 1 1293 121 134 VAL N N 115.553 0.06 1 1294 125 138 HIS HD1 H 7.341 0 1 1295 125 138 HIS CB C 26.199 0 1 1296 126 139 ASN C C 171.725 0 1 1297 126 139 ASN CA C 52.719 0.065 1 1298 126 139 ASN CB C 41.458 0.066 1 1299 127 140 PHE H H 8.176 0.004 1 1300 127 140 PHE HA H 5.854 0.006 1 1301 127 140 PHE HB2 H 3.235 0.007 2 1302 127 140 PHE HB3 H 3.073 0 2 1303 127 140 PHE C C 174.016 0 1 1304 127 140 PHE CA C 56.18 0.252 1 1305 127 140 PHE CB C 39.76 0.056 1 1306 127 140 PHE N N 112.725 0.114 1 1307 128 141 ALA H H 8.603 0.008 1 1308 128 141 ALA HA H 5.303 0.008 1 1309 128 141 ALA HB H 1.349 0.017 1 1310 128 141 ALA C C 178.614 0 1 1311 128 141 ALA CA C 51.564 0.123 1 1312 128 141 ALA CB C 20.38 0.1 1 1313 128 141 ALA N N 120.147 0.143 1 1314 129 142 LEU H H 9.136 0.009 1 1315 129 142 LEU HA H 5.132 0 1 1316 129 142 LEU HD1 H 0.84 0 2 1317 129 142 LEU HD2 H 0.84 0 2 1318 129 142 LEU C C 177.179 0 1 1319 129 142 LEU CA C 52.955 0.059 1 1320 129 142 LEU CB C 45.503 0.047 1 1321 129 142 LEU CG C 26.278 0 1 1322 129 142 LEU CD1 C 24.344 0 2 1323 129 142 LEU CD2 C 24.344 0 2 1324 129 142 LEU N N 121.19 0.06 1 1325 130 143 LYS H H 7.651 0.006 1 1326 130 143 LYS CA C 58.849 0 1 1327 130 143 LYS CB C 33.678 0 1 1328 130 143 LYS N N 118.158 0.062 1 1329 131 144 ASN HA H 4.261 0.006 1 1330 131 144 ASN HB2 H 2.81 0.01 2 1331 131 144 ASN HB3 H 3.265 0.01 2 1332 131 144 ASN HD21 H 6.708 0.003 2 1333 131 144 ASN HD22 H 7.496 0.002 2 1334 131 144 ASN C C 174.532 0 1 1335 131 144 ASN CA C 55.338 0.098 1 1336 131 144 ASN CB C 37.659 0.113 1 1337 131 144 ASN CG C 177.978 0.009 1 1338 131 144 ASN ND2 N 112.007 0.241 1 1339 132 145 GLY H H 8.545 0.01 1 1340 132 145 GLY HA2 H 3.371 0.012 2 1341 132 145 GLY HA3 H 4.267 0.013 2 1342 132 145 GLY C C 173.993 0 1 1343 132 145 GLY CA C 46.315 0.056 1 1344 132 145 GLY N N 104.128 0.098 1 1345 133 146 PHE H H 6.113 0.007 1 1346 133 146 PHE HA H 5.033 0.019 1 1347 133 146 PHE HB2 H 2.71 0.01 2 1348 133 146 PHE HB3 H 3.594 0.013 2 1349 133 146 PHE HD1 H 7.403 0.032 3 1350 133 146 PHE C C 173.941 0 1 1351 133 146 PHE CA C 57.831 0.065 1 1352 133 146 PHE CB C 39.765 0.092 1 1353 133 146 PHE N N 117.04 0.067 1 1354 134 147 ILE H H 9.591 0.008 1 1355 134 147 ILE HA H 4.664 0.013 1 1356 134 147 ILE HB H 2.122 0.019 1 1357 134 147 ILE HG12 H 1.204 0.009 2 1358 134 147 ILE HG13 H 1.601 0.012 2 1359 134 147 ILE HG2 H 0.643 0.004 1 1360 134 147 ILE HD1 H 0.532 0.035 1 1361 134 147 ILE C C 173.803 0 1 1362 134 147 ILE CA C 58.237 0.049 1 1363 134 147 ILE CB C 37.154 0.079 1 1364 134 147 ILE CG1 C 17.579 0 1 1365 134 147 ILE CG2 C 24.948 0 1 1366 134 147 ILE CD1 C 9.008 0.06 1 1367 134 147 ILE N N 122.641 0.079 1 1368 135 148 ALA H H 8.325 0.012 1 1369 135 148 ALA HA H 4.038 0.011 1 1370 135 148 ALA HB H 0.63 0.012 1 1371 135 148 ALA C C 176.011 0 1 1372 135 148 ALA CA C 49.505 0.081 1 1373 135 148 ALA CB C 22.279 0.06 1 1374 135 148 ALA N N 129.027 0.093 1 1375 136 149 SER H H 7.896 0.01 1 1376 136 149 SER HA H 4.673 0.003 1 1377 136 149 SER HB2 H 3.421 0.022 2 1378 136 149 SER HB3 H 3.7 0.012 2 1379 136 149 SER C C 174.767 0 1 1380 136 149 SER CA C 56.798 0.047 1 1381 136 149 SER CB C 65.756 0.15 1 1382 136 149 SER N N 110.597 0.099 1 1383 137 150 ASN H H 7.574 0.006 1 1384 137 150 ASN CA C 55.756 0 1 1385 137 150 ASN N N 125.707 0.109 1 stop_ save_