data_25810 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the N-domain of troponin C bound to the switch region of troponin I and the covalent levosimendan analog i9. ; _BMRB_accession_number 25810 _BMRB_flat_file_name bmr25810.str _Entry_type original _Submission_date 2015-09-14 _Accession_date 2015-09-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; NMR structure of the N-domain of troponin C (residues 1-89) bound and attached to the switch region of troponin I (residues 144-173) by a flexible cleavable linker (TEV cleavage site, residues ENLYFQG) with the levosimendan analog i9 covalently attached to C84 of troponin C. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Pineda Sanabria' Sandra E. . 2 Sykes Brian D. . 3 Robertson Ian M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 352 "15N chemical shifts" 116 "19F chemical shifts" 2 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-20 original BMRB . stop_ _Original_release_date 2016-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Troponin C with covalently bound levosimendan analog i9 enhances contraction in cardiac muscle fibers ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Pineda Sanabria' Sandra E. . 2 Robertson Ian M. . 3 Sun Yin-Biao . . 4 Irving Malcolm . . 5 Sykes Brian D. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-domain of troponin C bound to the switch region of troponin I and the covalent levosimendan analog i9' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'CALCIUM ION' $entity_CA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1702.936 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRXM KDDSENLYFQGRRVRISADA MMQALLGARAKESLDLRAHL K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -15 MET 2 -14 HIS 3 -13 HIS 4 -12 HIS 5 -11 HIS 6 -10 HIS 7 -9 HIS 8 -8 GLY 9 -7 GLY 10 -6 LEU 11 -5 VAL 12 -4 PRO 13 -3 ARG 14 -2 GLY 15 -1 SER 16 1 MET 17 2 ASP 18 3 ASP 19 4 ILE 20 5 TYR 21 6 LYS 22 7 ALA 23 8 ALA 24 9 VAL 25 10 GLU 26 11 GLN 27 12 LEU 28 13 THR 29 14 GLU 30 15 GLU 31 16 GLN 32 17 LYS 33 18 ASN 34 19 GLU 35 20 PHE 36 21 LYS 37 22 ALA 38 23 ALA 39 24 PHE 40 25 ASP 41 26 ILE 42 27 PHE 43 28 VAL 44 29 LEU 45 30 GLY 46 31 ALA 47 32 GLU 48 33 ASP 49 34 GLY 50 35 SER 51 36 ILE 52 37 SER 53 38 THR 54 39 LYS 55 40 GLU 56 41 LEU 57 42 GLY 58 43 LYS 59 44 VAL 60 45 MET 61 46 ARG 62 47 MET 63 48 LEU 64 49 GLY 65 50 GLN 66 51 ASN 67 52 PRO 68 53 THR 69 54 PRO 70 55 GLU 71 56 GLU 72 57 LEU 73 58 GLN 74 59 GLU 75 60 MET 76 61 ILE 77 62 ASP 78 63 GLU 79 64 VAL 80 65 ASP 81 66 GLU 82 67 ASP 83 68 GLY 84 69 SER 85 70 GLY 86 71 THR 87 72 VAL 88 73 ASP 89 74 PHE 90 75 ASP 91 76 GLU 92 77 PHE 93 78 LEU 94 79 VAL 95 80 MET 96 81 MET 97 82 VAL 98 83 ARG 99 84 4J4 100 85 MET 101 86 LYS 102 87 ASP 103 88 ASP 104 89 SER 105 90 GLU 106 91 ASN 107 92 LEU 108 93 TYR 109 94 PHE 110 95 GLN 111 96 GLY 112 97 ARG 113 98 ARG 114 99 VAL 115 100 ARG 116 101 ILE 117 102 SER 118 103 ALA 119 104 ASP 120 105 ALA 121 106 MET 122 107 MET 123 108 GLN 124 109 ALA 125 110 LEU 126 111 LEU 127 112 GLY 128 113 ALA 129 114 ARG 130 115 ALA 131 116 LYS 132 117 GLU 133 118 SER 134 119 LEU 135 120 ASP 136 121 LEU 137 122 ARG 138 123 ALA 139 124 HIS 140 125 LEU 141 126 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_4J4 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine _BMRB_code 4J4 _PDB_code 4J4 _Standard_residue_derivative . _Molecular_mass 380.409 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CAP CAP C . 0 . ? CAQ CAQ C . 0 . ? CAS CAS C . 0 . ? CAR CAR C . 0 . ? CAM CAM C . 0 . ? CAL CAL C . 0 . ? CAN CAN C . 0 . ? OAF OAF O . 0 . ? SG SG S . 0 . ? NAO NAO N . 0 . ? CAG CAG C . 0 . ? CAH CAH C . 0 . ? CAI CAI C . 0 . ? CAJ CAJ C . 0 . ? CAB CAB C . 0 . ? FAA FAA F . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? FAE FAE F . 0 . ? CAK CAK C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HAP HAP H . 0 . ? HAQ HAQ H . 0 . ? HAS HAS H . 0 . ? HAR HAR H . 0 . ? HAM HAM H . 0 . ? HAN HAN H . 0 . ? HAL HAL H . 0 . ? HAO HAO H . 0 . ? HAG HAG H . 0 . ? HAH HAH H . 0 . ? HAC HAC H . 0 . ? HAK HAK H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB SG ? ? SING CAP CAQ ? ? SING CAP NAO ? ? DOUB CAQ CAR ? ? SING CAQ CAG ? ? SING CAS CAR ? ? DOUB CAS CAI ? ? SING CAM CAN ? ? SING CAM SG ? ? DOUB CAL CAD ? ? SING CAL CAK ? ? DOUB CAN OAF ? ? SING CAN NAO ? ? DOUB CAG CAH ? ? SING CAH CAI ? ? SING CAI CAJ ? ? SING CAJ CAB ? ? DOUB CAJ CAK ? ? SING CAB FAA ? ? DOUB CAB CAC ? ? SING CAC CAD ? ? SING CAD FAE ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CAP HAP ? ? SING CAP HAQ ? ? SING CAS HAS ? ? SING CAR HAR ? ? SING CAM HAM ? ? SING CAM HAN ? ? SING CAL HAL ? ? SING NAO HAO ? ? SING CAG HAG ? ? SING CAH HAH ? ? SING CAC HAC ? ? SING CAK HAK ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 . . . . Escherichia coli TNNC1 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' . Escherichia coli . pET3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.65 mM 0.5 0.8 [U-15N] $entity_CA 0.65 mM 0.5 0.8 [U-15N] 'potassium chloride' 100 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' 'calcium chloride' 2 mM . . 'natural abundance' DSS 0.25 mM . . '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.65 mM 0.5 0.8 '[U-13C; U-15N]' $entity_CA 0.65 mM 0.5 0.8 '[U-13C; U-15N]' 'potassium chloride' 100 mM . . 'natural abundance' imidazole 10 mM . . 'natural abundance' 'calcium chloride' 2 mM . . 'natural abundance' DSS 0.25 mM . . '[U-99% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.65 mM 0.5 0.8 '[U-13C; U-15N]' $entity_CA 0.65 mM 0.5 0.8 '[U-13C; U-15N]' 'potassium chloride' 100 mM . . 'natural abundance' imidazole 10 mM . . '[U-99% 2H]' 'calcium chloride' 2 mM . . 'natural abundance' DSS 0.25 mM . . '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Prediction of phi and psi dihedral angles' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.35 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_PRODRG _Saveframe_category software _Name PRODRG _Version . loop_ _Vendor _Address _Electronic_address 'A. W. Sch ttelkopf and D. M. F. van Aalten' . . stop_ loop_ _Task 'Generation of topology and parameter files for non-standard aminoacid Ci9' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_gnoesyChsqc_CNfilt_10 _Saveframe_category NMR_applied_experiment _Experiment_name gnoesyChsqc_CNfilt _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_CN_filtered_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY CN filtered' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-19F_HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-19F HMQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '19F chemichal shift deposited referenced relative to trifluoroacetic acid (TFA)' 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_cChimera-i9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' gnoesyChsqc_CNfilt '2D 1H-1H NOESY CN filtered' '2D 1H-19F HMQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 -13 3 HIS CB C 29.7452 0.0000 1 2 -9 7 HIS HB2 H 3.1495 0.0000 2 3 -9 7 HIS CB C 30.5767 0.0972 1 4 -8 8 GLY H H 8.4299 0.0146 1 5 -8 8 GLY HA2 H 3.9722 0.0000 2 6 -8 8 GLY CA C 45.5443 0.0300 1 7 -8 8 GLY N N 109.6664 0.0000 1 8 -7 9 GLY H H 8.3298 0.0025 1 9 -7 9 GLY HA2 H 3.9633 0.0057 2 10 -7 9 GLY CA C 45.1838 0.0448 1 11 -7 9 GLY N N 108.8184 0.0861 1 12 -6 10 LEU H H 8.1212 0.0131 1 13 -6 10 LEU HA H 4.3456 0.0099 1 14 -6 10 LEU HB2 H 1.5854 0.0078 2 15 -6 10 LEU HD1 H 0.8639 0.0000 2 16 -6 10 LEU HD2 H 0.8379 0.0000 2 17 -6 10 LEU CA C 55.3344 0.0163 1 18 -6 10 LEU CB C 42.5011 0.0762 1 19 -6 10 LEU CG C 27.2460 0.0000 1 20 -6 10 LEU CD1 C 24.9321 0.0068 2 21 -6 10 LEU CD2 C 23.8414 0.0000 2 22 -6 10 LEU N N 121.7114 0.0681 1 23 -5 11 VAL H H 8.0416 0.0057 1 24 -5 11 VAL HA H 4.3607 0.0083 1 25 -5 11 VAL HB H 2.0323 0.0047 1 26 -5 11 VAL HG1 H 0.8968 0.0114 2 27 -5 11 VAL HG2 H 0.8720 0.0000 2 28 -5 11 VAL CA C 59.7082 0.0000 1 29 -5 11 VAL CB C 32.7395 0.0193 1 30 -5 11 VAL CG1 C 21.1162 0.0000 2 31 -5 11 VAL CG2 C 20.3945 0.0000 2 32 -5 11 VAL N N 121.8947 0.0961 1 33 -4 12 PRO HA H 4.3940 0.0103 1 34 -4 12 PRO HB3 H 2.2670 0.0000 2 35 -4 12 PRO HG2 H 1.9120 0.0000 2 36 -4 12 PRO HG3 H 2.0164 0.0000 2 37 -4 12 PRO HD2 H 3.6283 0.0121 2 38 -4 12 PRO HD3 H 3.8077 0.0000 2 39 -4 12 PRO CA C 63.1812 0.1850 1 40 -4 12 PRO CB C 32.1338 0.0034 1 41 -4 12 PRO CG C 27.4527 0.0201 1 42 -4 12 PRO CD C 51.0341 0.0176 1 43 -3 13 ARG H H 8.4800 0.0035 1 44 -3 13 ARG HA H 4.3005 0.0033 1 45 -3 13 ARG HB2 H 1.7979 0.0171 2 46 -3 13 ARG HB3 H 1.8533 0.0000 2 47 -3 13 ARG HD2 H 3.1929 0.0000 2 48 -3 13 ARG CA C 56.5518 0.0445 1 49 -3 13 ARG CB C 30.8880 0.0375 1 50 -3 13 ARG CG C 27.0984 0.0000 1 51 -3 13 ARG CD C 43.4565 0.0000 1 52 -3 13 ARG N N 121.8657 0.0913 1 53 -2 14 GLY H H 8.5354 0.0069 1 54 -2 14 GLY HA2 H 3.8370 0.0000 2 55 -2 14 GLY HA3 H 4.0241 0.0081 2 56 -2 14 GLY CA C 45.4393 0.0282 1 57 -2 14 GLY N N 110.1664 0.1136 1 58 -1 15 SER H H 8.3075 0.0058 1 59 -1 15 SER HA H 4.4882 0.0000 1 60 -1 15 SER HB2 H 3.9328 0.0000 2 61 -1 15 SER CA C 58.6828 0.0834 1 62 -1 15 SER CB C 63.9956 0.1506 1 63 -1 15 SER N N 115.7155 0.0282 1 64 1 16 MET H H 8.5528 0.0063 1 65 1 16 MET HA H 4.4505 0.0189 1 66 1 16 MET HB2 H 2.0028 0.0000 2 67 1 16 MET HG2 H 2.5586 0.0271 2 68 1 16 MET HG3 H 2.5939 0.0082 2 69 1 16 MET HE H 2.0196 0.0000 1 70 1 16 MET CA C 55.9960 0.1134 1 71 1 16 MET CB C 32.3337 0.0401 1 72 1 16 MET CG C 32.2585 0.0132 1 73 1 16 MET CE C 17.7546 0.0000 1 74 1 16 MET N N 121.8149 0.0477 1 75 2 17 ASP H H 8.1551 0.0134 1 76 2 17 ASP HA H 4.4810 0.0104 1 77 2 17 ASP HB2 H 2.6780 0.0213 2 78 2 17 ASP CA C 56.1225 0.0240 1 79 2 17 ASP CB C 41.1109 0.0973 1 80 2 17 ASP N N 119.8276 0.1459 1 81 3 18 ASP H H 8.0976 0.0054 1 82 3 18 ASP HA H 4.4762 0.0074 1 83 3 18 ASP HB2 H 2.7005 0.0088 2 84 3 18 ASP CA C 56.2198 0.0162 1 85 3 18 ASP CB C 40.9419 0.0773 1 86 3 18 ASP N N 119.9117 0.0709 1 87 4 19 ILE H H 7.8973 0.0045 1 88 4 19 ILE HA H 3.8470 0.0074 1 89 4 19 ILE HB H 1.7485 0.0033 1 90 4 19 ILE HG12 H 1.1864 0.0088 2 91 4 19 ILE HG13 H 1.0351 0.0049 2 92 4 19 ILE HG2 H 0.6918 0.0146 1 93 4 19 ILE HD1 H 0.7154 0.0000 1 94 4 19 ILE CA C 63.8367 0.1439 1 95 4 19 ILE CB C 37.7882 0.0425 1 96 4 19 ILE CG1 C 27.6224 0.0094 1 97 4 19 ILE CG2 C 17.3161 0.0162 1 98 4 19 ILE CD1 C 13.0974 0.0000 1 99 4 19 ILE N N 120.6170 0.0757 1 100 5 20 TYR H H 7.9613 0.0145 1 101 5 20 TYR HA H 4.3084 0.0044 1 102 5 20 TYR HB2 H 2.9644 0.0000 2 103 5 20 TYR HB3 H 3.0814 0.0000 2 104 5 20 TYR HD1 H 7.0131 0.0000 3 105 5 20 TYR CA C 60.2509 0.0087 1 106 5 20 TYR CB C 37.5886 0.0467 1 107 5 20 TYR N N 121.1163 0.1154 1 108 6 21 LYS H H 8.0082 0.0104 1 109 6 21 LYS HA H 3.9229 0.0081 1 110 6 21 LYS HB2 H 1.8722 0.0012 2 111 6 21 LYS HG2 H 1.3886 0.0000 2 112 6 21 LYS HG3 H 1.5381 0.0027 2 113 6 21 LYS HD2 H 1.6943 0.0147 2 114 6 21 LYS HE2 H 2.9707 0.0000 2 115 6 21 LYS CA C 59.5440 0.1474 1 116 6 21 LYS CB C 32.3547 0.0700 1 117 6 21 LYS CG C 25.4744 0.0135 1 118 6 21 LYS CD C 29.2682 0.0694 1 119 6 21 LYS CE C 41.1200 0.0000 1 120 6 21 LYS N N 120.0053 0.1127 1 121 7 22 ALA H H 7.8157 0.0057 1 122 7 22 ALA HA H 4.1545 0.0031 1 123 7 22 ALA HB H 1.4207 0.0050 1 124 7 22 ALA CA C 54.5166 0.0255 1 125 7 22 ALA CB C 18.0861 0.0311 1 126 7 22 ALA N N 120.5887 0.0000 1 127 8 23 ALA H H 7.6219 0.0122 1 128 8 23 ALA HA H 4.1544 0.0070 1 129 8 23 ALA HB H 1.4663 0.0059 1 130 8 23 ALA CA C 54.6984 0.0467 1 131 8 23 ALA CB C 18.4829 0.1790 1 132 8 23 ALA N N 120.0648 0.1055 1 133 9 24 VAL H H 7.9741 0.0043 1 134 9 24 VAL HA H 3.5589 0.0026 1 135 9 24 VAL HB H 2.1331 0.0000 1 136 9 24 VAL HG1 H 0.9093 0.0067 2 137 9 24 VAL HG2 H 0.8722 0.0000 2 138 9 24 VAL CA C 66.0336 0.0840 1 139 9 24 VAL CB C 31.6820 0.0413 1 140 9 24 VAL CG1 C 23.1057 0.0752 2 141 9 24 VAL CG2 C 21.9606 0.1267 2 142 9 24 VAL N N 118.1014 0.0000 1 143 10 25 GLU H H 7.6818 0.0059 1 144 10 25 GLU HA H 4.1273 0.0110 1 145 10 25 GLU HB2 H 2.1334 0.0045 2 146 10 25 GLU HG2 H 2.3207 0.0067 2 147 10 25 GLU HG3 H 2.4361 0.0240 2 148 10 25 GLU CA C 58.2691 0.0624 1 149 10 25 GLU CB C 29.5644 0.0494 1 150 10 25 GLU CG C 36.4962 0.0380 1 151 10 25 GLU N N 118.2170 0.0974 1 152 11 26 GLN H H 7.4042 0.0080 1 153 11 26 GLN HA H 4.3226 0.0062 1 154 11 26 GLN HB2 H 2.0629 0.0000 2 155 11 26 GLN HB3 H 2.3361 0.0046 2 156 11 26 GLN HG2 H 2.4749 0.0037 2 157 11 26 GLN HG3 H 2.3738 0.0000 2 158 11 26 GLN CA C 55.6524 0.0674 1 159 11 26 GLN CB C 29.4468 0.1516 1 160 11 26 GLN CG C 34.0916 0.0748 1 161 11 26 GLN N N 114.9035 0.0518 1 162 12 27 LEU H H 7.3543 0.0049 1 163 12 27 LEU HA H 4.5815 0.0117 1 164 12 27 LEU HB2 H 1.5213 0.0047 2 165 12 27 LEU HB3 H 1.8977 0.0012 2 166 12 27 LEU HG H 2.1187 0.0000 1 167 12 27 LEU HD1 H 0.9109 0.0019 2 168 12 27 LEU HD2 H 0.9204 0.0019 2 169 12 27 LEU CA C 54.9973 0.1102 1 170 12 27 LEU CB C 43.5655 0.0464 1 171 12 27 LEU CD1 C 23.1799 0.0000 2 172 12 27 LEU CD2 C 27.3250 0.0000 2 173 12 27 LEU N N 120.4673 0.0664 1 174 13 28 THR H H 8.8439 0.0068 1 175 13 28 THR HA H 4.4618 0.0053 1 176 13 28 THR HB H 4.8149 0.0118 1 177 13 28 THR HG2 H 1.3822 0.0032 1 178 13 28 THR CA C 60.7594 0.0678 1 179 13 28 THR CB C 71.1013 0.0491 1 180 13 28 THR CG2 C 21.9933 0.0041 1 181 13 28 THR N N 113.4314 0.0834 1 182 14 29 GLU H H 9.0126 0.0028 1 183 14 29 GLU HA H 3.9631 0.0200 1 184 14 29 GLU HB2 H 2.0876 0.0000 2 185 14 29 GLU HB3 H 2.0479 0.0186 2 186 14 29 GLU HG2 H 2.3706 0.0095 2 187 14 29 GLU CA C 59.8743 0.0726 1 188 14 29 GLU CB C 29.3178 0.0267 1 189 14 29 GLU CG C 36.0813 0.0598 1 190 14 29 GLU N N 121.7902 0.0344 1 191 15 30 GLU H H 8.6527 0.0057 1 192 15 30 GLU HA H 4.0602 0.0142 1 193 15 30 GLU HB2 H 1.9391 0.0106 2 194 15 30 GLU HB3 H 2.0622 0.0027 2 195 15 30 GLU HG2 H 2.2910 0.0000 2 196 15 30 GLU CA C 60.3317 0.1060 1 197 15 30 GLU CB C 29.1756 0.0396 1 198 15 30 GLU CG C 36.9813 0.0000 1 199 15 30 GLU N N 117.4947 0.0578 1 200 16 31 GLN H H 7.8393 0.0028 1 201 16 31 GLN HA H 3.8567 0.0087 1 202 16 31 GLN HB2 H 1.7065 0.0046 2 203 16 31 GLN HB3 H 2.4089 0.0000 2 204 16 31 GLN HG2 H 2.2566 0.0000 2 205 16 31 GLN HG3 H 2.4108 0.0019 2 206 16 31 GLN CA C 58.9479 0.0309 1 207 16 31 GLN CB C 29.7313 0.0807 1 208 16 31 GLN CG C 34.9994 0.0000 1 209 16 31 GLN N N 119.2052 0.0508 1 210 17 32 LYS H H 8.5388 0.0062 1 211 17 32 LYS HA H 4.0237 0.0126 1 212 17 32 LYS HB2 H 2.0311 0.0000 2 213 17 32 LYS HG2 H 1.5129 0.0046 2 214 17 32 LYS HD2 H 1.7713 0.0003 2 215 17 32 LYS CA C 61.6879 0.0641 1 216 17 32 LYS CB C 32.0563 0.0077 1 217 17 32 LYS CD C 29.4708 0.0167 1 218 17 32 LYS N N 119.0273 0.0928 1 219 18 33 ASN H H 8.5517 0.0040 1 220 18 33 ASN HA H 4.5621 0.0048 1 221 18 33 ASN HB2 H 2.8260 0.0012 2 222 18 33 ASN HB3 H 2.9979 0.0046 2 223 18 33 ASN CA C 56.1735 0.1329 1 224 18 33 ASN CB C 37.8042 0.1068 1 225 18 33 ASN N N 117.4283 0.0768 1 226 19 34 GLU H H 8.0116 0.0067 1 227 19 34 GLU HA H 4.2045 0.0104 1 228 19 34 GLU HB2 H 1.9266 0.0000 2 229 19 34 GLU HB3 H 2.1503 0.1844 2 230 19 34 GLU HG2 H 2.1591 0.0076 2 231 19 34 GLU HG3 H 2.3849 0.0027 2 232 19 34 GLU CA C 59.7982 0.0736 1 233 19 34 GLU CB C 29.4063 0.0441 1 234 19 34 GLU CG C 36.7766 0.0879 1 235 19 34 GLU N N 123.6105 0.0511 1 236 20 35 PHE H H 8.3201 0.0101 1 237 20 35 PHE HA H 4.8540 0.0048 1 238 20 35 PHE HB2 H 3.4526 0.0038 2 239 20 35 PHE CA C 60.7330 0.0111 1 240 20 35 PHE CB C 38.3221 0.0206 1 241 20 35 PHE N N 117.3573 0.0885 1 242 21 36 LYS H H 8.8636 0.0052 1 243 21 36 LYS HA H 4.0250 0.0025 1 244 21 36 LYS HB2 H 1.7337 0.0010 2 245 21 36 LYS HB3 H 2.0538 0.0016 2 246 21 36 LYS HG2 H 1.1794 0.0000 2 247 21 36 LYS HD2 H 0.4643 0.0037 2 248 21 36 LYS HD3 H 1.5031 0.0065 2 249 21 36 LYS CA C 58.6740 0.0098 1 250 21 36 LYS CB C 31.6845 0.0746 1 251 21 36 LYS CG C 24.3699 0.0000 1 252 21 36 LYS CD C 27.2232 0.0449 1 253 21 36 LYS N N 122.0635 0.0696 1 254 22 37 ALA H H 8.0087 0.0054 1 255 22 37 ALA HA H 4.2127 0.0062 1 256 22 37 ALA HB H 1.5907 0.0084 1 257 22 37 ALA CB C 17.7306 0.0239 1 258 22 37 ALA N N 121.8272 0.0572 1 259 23 38 ALA H H 8.1783 0.0109 1 260 23 38 ALA HA H 4.1290 0.0062 1 261 23 38 ALA HB H 1.9252 0.0049 1 262 23 38 ALA CA C 55.3389 0.0000 1 263 23 38 ALA CB C 18.9862 0.0467 1 264 23 38 ALA N N 119.9455 0.1213 1 265 24 39 PHE H H 8.9252 0.0048 1 266 24 39 PHE HA H 3.5375 0.0000 1 267 24 39 PHE HB2 H 2.9684 0.0000 2 268 24 39 PHE HB3 H 3.2544 0.0030 2 269 24 39 PHE CA C 62.4125 0.0527 1 270 24 39 PHE CB C 39.7406 0.0880 1 271 24 39 PHE N N 121.2753 0.0649 1 272 25 40 ASP H H 8.7137 0.0040 1 273 25 40 ASP HA H 4.2645 0.0043 1 274 25 40 ASP HB2 H 2.5267 0.0095 2 275 25 40 ASP HB3 H 2.8292 0.0093 2 276 25 40 ASP CA C 57.0136 0.0706 1 277 25 40 ASP CB C 39.8974 0.0323 1 278 25 40 ASP N N 117.4072 0.0432 1 279 26 41 ILE H H 7.3369 0.0086 1 280 26 41 ILE HA H 3.8171 0.0016 1 281 26 41 ILE HB H 2.0807 0.0004 1 282 26 41 ILE HG12 H 1.3454 0.0005 2 283 26 41 ILE HG13 H 1.7295 0.0029 2 284 26 41 ILE HG2 H 0.8876 0.0090 1 285 26 41 ILE HD1 H 0.8440 0.0000 1 286 26 41 ILE CA C 63.4143 0.0000 1 287 26 41 ILE CB C 37.4417 0.0226 1 288 26 41 ILE CG1 C 28.4330 0.0324 1 289 26 41 ILE CG2 C 17.6380 0.0000 1 290 26 41 ILE CD1 C 12.5437 0.0000 1 291 26 41 ILE N N 119.3197 0.0581 1 292 27 42 PHE H H 8.1390 0.0023 1 293 27 42 PHE HB2 H 2.8769 0.0168 2 294 27 42 PHE HB3 H 3.1966 0.0020 2 295 27 42 PHE HD2 H 7.2868 0.0000 3 296 27 42 PHE CA C 60.5761 0.0000 1 297 27 42 PHE CB C 40.6185 0.0000 1 298 27 42 PHE N N 123.7338 0.0210 1 299 28 43 VAL H H 7.5055 0.0059 1 300 28 43 VAL HA H 4.0832 0.0060 1 301 28 43 VAL HB H 2.0478 0.0116 1 302 28 43 VAL HG1 H 0.0262 0.0050 2 303 28 43 VAL HG2 H 0.6427 0.0038 2 304 28 43 VAL CA C 61.1564 0.1089 1 305 28 43 VAL CB C 31.3922 0.0775 1 306 28 43 VAL CG1 C 22.0419 0.0085 2 307 28 43 VAL CG2 C 18.5860 0.1324 2 308 28 43 VAL N N 105.0075 0.0601 1 309 29 44 LEU H H 7.2745 0.0106 1 310 29 44 LEU HA H 4.0950 0.0000 1 311 29 44 LEU HB2 H 1.5924 0.0003 2 312 29 44 LEU HB3 H 1.7967 0.0098 2 313 29 44 LEU HG H 1.8353 0.0000 1 314 29 44 LEU HD1 H 0.9081 0.0144 2 315 29 44 LEU HD2 H 0.9512 0.0000 2 316 29 44 LEU CA C 57.4956 0.0089 1 317 29 44 LEU CB C 41.5747 0.0405 1 318 29 44 LEU CG C 26.5676 0.0000 1 319 29 44 LEU CD1 C 24.3512 0.0000 2 320 29 44 LEU CD2 C 24.9190 0.0000 2 321 29 44 LEU N N 126.1750 0.0817 1 322 30 45 GLY H H 8.9495 0.0041 1 323 30 45 GLY HA2 H 3.7390 0.0073 2 324 30 45 GLY HA3 H 4.1227 0.0141 2 325 30 45 GLY CA C 45.5400 0.0528 1 326 30 45 GLY N N 113.1730 0.0457 1 327 31 46 ALA H H 8.1308 0.0026 1 328 31 46 ALA HA H 4.4574 0.0011 1 329 31 46 ALA HB H 1.5232 0.0038 1 330 31 46 ALA CA C 52.2280 0.0075 1 331 31 46 ALA CB C 19.9219 0.0321 1 332 31 46 ALA N N 124.1089 0.0631 1 333 32 47 GLU H H 9.2037 0.0047 1 334 32 47 GLU HA H 4.1000 0.0083 1 335 32 47 GLU HB2 H 2.0489 0.0012 2 336 32 47 GLU HG2 H 2.3519 0.0000 2 337 32 47 GLU CA C 59.0930 0.0506 1 338 32 47 GLU CB C 29.8864 0.1186 1 339 32 47 GLU CG C 36.3637 0.0000 1 340 32 47 GLU N N 124.9556 0.0428 1 341 33 48 ASP H H 8.1560 0.0090 1 342 33 48 ASP HA H 4.7647 0.0035 1 343 33 48 ASP HB2 H 2.6204 0.0087 2 344 33 48 ASP HB3 H 2.9428 0.0035 2 345 33 48 ASP CA C 53.0711 0.0384 1 346 33 48 ASP CB C 41.3828 0.1299 1 347 33 48 ASP N N 115.5441 0.0463 1 348 34 49 GLY H H 7.5818 0.0102 1 349 34 49 GLY HA2 H 3.8988 0.0000 2 350 34 49 GLY HA3 H 3.9515 0.0071 2 351 34 49 GLY CA C 46.7392 0.0431 1 352 34 49 GLY N N 105.5798 0.0500 1 353 35 50 SER H H 7.5838 0.0052 1 354 35 50 SER HA H 4.9596 0.0101 1 355 35 50 SER HB2 H 3.5181 0.0053 2 356 35 50 SER HB3 H 3.6520 0.0063 2 357 35 50 SER CA C 57.3901 0.0352 1 358 35 50 SER CB C 66.2396 0.0870 1 359 35 50 SER N N 113.2917 0.0609 1 360 36 51 ILE H H 9.0279 0.0058 1 361 36 51 ILE HA H 3.7630 0.0035 1 362 36 51 ILE HB H 1.9714 0.0041 1 363 36 51 ILE HG2 H 0.8687 0.0106 1 364 36 51 ILE HD1 H 0.1825 0.0163 1 365 36 51 ILE CA C 63.2878 0.0000 1 366 36 51 ILE CB C 39.6046 0.0268 1 367 36 51 ILE CG1 C 28.3004 0.0000 1 368 36 51 ILE CG2 C 18.5571 0.0879 1 369 36 51 ILE CD1 C 14.5219 0.0528 1 370 36 51 ILE N N 119.5128 0.0872 1 371 37 52 SER H H 9.5711 0.0076 1 372 37 52 SER HA H 5.1978 0.0017 1 373 37 52 SER HB2 H 4.4088 0.1767 2 374 37 52 SER HB3 H 4.4259 0.1638 2 375 37 52 SER CA C 57.0102 0.0205 1 376 37 52 SER CB C 67.5633 0.0798 1 377 37 52 SER N N 126.1456 0.0546 1 378 38 53 THR H H 8.7936 0.0038 1 379 38 53 THR HA H 4.5144 0.0000 1 380 38 53 THR HB H 4.2363 0.0000 1 381 38 53 THR HG2 H 1.3045 0.0064 1 382 38 53 THR CA C 66.6534 0.1198 1 383 38 53 THR CB C 68.3617 0.0841 1 384 38 53 THR CG2 C 22.7968 0.0373 1 385 38 53 THR N N 111.0594 0.0437 1 386 39 54 LYS H H 8.0440 0.0036 1 387 39 54 LYS HA H 4.0555 0.0013 1 388 39 54 LYS HB2 H 1.7134 0.0033 2 389 39 54 LYS HB3 H 1.8566 0.0001 2 390 39 54 LYS HG2 H 1.3288 0.0463 2 391 39 54 LYS HG3 H 1.4738 0.0124 2 392 39 54 LYS CA C 59.7661 0.0556 1 393 39 54 LYS CB C 32.2026 0.0300 1 394 39 54 LYS CG C 24.7489 0.0186 1 395 39 54 LYS CD C 29.3060 0.0000 1 396 39 54 LYS N N 123.3692 0.0664 1 397 40 55 GLU H H 7.7139 0.0082 1 398 40 55 GLU HA H 4.1736 0.0008 1 399 40 55 GLU HG2 H 2.4599 0.1024 2 400 40 55 GLU HG3 H 2.5915 0.0038 2 401 40 55 GLU CA C 61.2717 0.0426 1 402 40 55 GLU CB C 30.1918 0.1124 1 403 40 55 GLU CG C 39.0038 0.0000 1 404 40 55 GLU N N 119.9696 0.0713 1 405 41 56 LEU H H 8.3746 0.0041 1 406 41 56 LEU HA H 4.2489 0.0008 1 407 41 56 LEU HB2 H 1.7198 0.0050 2 408 41 56 LEU HG H 1.2317 0.0000 1 409 41 56 LEU HD1 H 0.8652 0.0000 2 410 41 56 LEU HD2 H 0.5232 0.0187 2 411 41 56 LEU CA C 57.8708 0.0151 1 412 41 56 LEU CB C 42.2357 0.1238 1 413 41 56 LEU CD2 C 22.8814 0.0129 2 414 41 56 LEU N N 119.0876 0.0868 1 415 42 57 GLY H H 8.5806 0.0030 1 416 42 57 GLY HA2 H 3.4847 0.0032 2 417 42 57 GLY HA3 H 3.9530 0.0077 2 418 42 57 GLY CA C 48.2312 0.0276 1 419 42 57 GLY N N 106.3111 0.0895 1 420 43 58 LYS H H 7.2928 0.0059 1 421 43 58 LYS HA H 3.9713 0.0058 1 422 43 58 LYS HB2 H 1.9974 0.0068 2 423 43 58 LYS HG2 H 1.3378 0.0001 2 424 43 58 LYS HG3 H 1.6189 0.0125 2 425 43 58 LYS HD2 H 1.7348 0.0093 2 426 43 58 LYS CA C 60.0398 0.1423 1 427 43 58 LYS CB C 32.3930 0.0437 1 428 43 58 LYS CG C 25.0588 0.0172 1 429 43 58 LYS CD C 29.4001 0.0302 1 430 43 58 LYS N N 120.7166 0.0652 1 431 44 59 VAL H H 7.5604 0.0041 1 432 44 59 VAL HA H 3.6413 0.0054 1 433 44 59 VAL HB H 1.7144 0.0000 1 434 44 59 VAL HG1 H 0.5006 0.0258 2 435 44 59 VAL HG2 H 0.3520 0.0157 2 436 44 59 VAL CA C 66.4438 0.0675 1 437 44 59 VAL CB C 32.0563 0.0159 1 438 44 59 VAL CG1 C 20.6866 0.0267 2 439 44 59 VAL CG2 C 23.1679 0.0966 2 440 44 59 VAL N N 119.8842 0.0599 1 441 45 60 MET H H 8.5748 0.0060 1 442 45 60 MET HA H 4.1790 0.0098 1 443 45 60 MET HB2 H 1.4337 0.0000 2 444 45 60 MET HB3 H 2.1529 0.0053 2 445 45 60 MET HG3 H 2.4110 0.0010 2 446 45 60 MET HE H 1.7173 0.0180 1 447 45 60 MET CA C 57.9343 0.0734 1 448 45 60 MET CB C 31.4074 0.0000 1 449 45 60 MET CG C 33.7090 0.0000 1 450 45 60 MET CE C 18.3967 0.1505 1 451 45 60 MET N N 117.2561 0.0839 1 452 46 61 ARG H H 8.0803 0.0081 1 453 46 61 ARG HA H 4.5941 0.0052 1 454 46 61 ARG HB2 H 1.8978 0.0021 2 455 46 61 ARG HG2 H 1.7450 0.0000 2 456 46 61 ARG HG3 H 1.8935 0.0064 2 457 46 61 ARG HD2 H 3.2140 0.0102 2 458 46 61 ARG CA C 59.4230 0.0658 1 459 46 61 ARG CB C 29.8604 0.1149 1 460 46 61 ARG CG C 28.5448 0.0236 1 461 46 61 ARG CD C 43.5028 0.0000 1 462 46 61 ARG N N 118.6516 0.0664 1 463 47 62 MET H H 7.8635 0.0068 1 464 47 62 MET HA H 4.1793 0.0062 1 465 47 62 MET HB2 H 2.2593 0.0036 2 466 47 62 MET HB3 H 2.3675 0.0067 2 467 47 62 MET HG2 H 2.6461 0.0210 2 468 47 62 MET HG3 H 2.7201 0.0026 2 469 47 62 MET HE H 1.9834 0.0000 1 470 47 62 MET CA C 59.1783 0.0527 1 471 47 62 MET CB C 32.6686 0.0457 1 472 47 62 MET CG C 31.6067 0.0354 1 473 47 62 MET CE C 16.6880 0.0000 1 474 47 62 MET N N 122.6324 0.0583 1 475 48 63 LEU H H 7.4851 0.0050 1 476 48 63 LEU HA H 4.3625 0.0060 1 477 48 63 LEU HB2 H 1.8266 0.0193 2 478 48 63 LEU HB3 H 1.8795 0.0000 2 479 48 63 LEU HG H 1.7863 0.0000 1 480 48 63 LEU HD1 H 0.7989 0.0154 2 481 48 63 LEU CA C 54.5379 0.1001 1 482 48 63 LEU CB C 41.8178 0.0203 1 483 48 63 LEU CG C 26.5815 0.0000 1 484 48 63 LEU CD1 C 26.4800 0.0000 2 485 48 63 LEU N N 117.8838 0.0443 1 486 49 64 GLY H H 7.8842 0.0066 1 487 49 64 GLY HA2 H 3.8193 0.0057 2 488 49 64 GLY HA3 H 4.1716 0.0037 2 489 49 64 GLY CA C 45.9634 0.0400 1 490 49 64 GLY N N 107.9120 0.0493 1 491 50 65 GLN H H 8.0962 0.0061 1 492 50 65 GLN HA H 4.5007 0.0147 1 493 50 65 GLN HB2 H 1.5643 0.0062 2 494 50 65 GLN HB3 H 2.1393 0.0086 2 495 50 65 GLN HG2 H 2.1348 0.0000 2 496 50 65 GLN CA C 53.3917 0.0431 1 497 50 65 GLN CB C 30.7735 0.0502 1 498 50 65 GLN CG C 33.2929 0.0000 1 499 50 65 GLN N N 117.6056 0.0725 1 500 51 66 ASN H H 8.6932 0.0052 1 501 51 66 ASN HA H 5.1221 0.0000 1 502 51 66 ASN HB2 H 2.4970 0.0000 2 503 51 66 ASN HB3 H 2.7649 0.0000 2 504 51 66 ASN CA C 51.2302 0.0000 1 505 51 66 ASN CB C 39.1457 0.0771 1 506 51 66 ASN N N 116.6634 0.0773 1 507 52 67 PRO HA H 4.6890 0.0000 1 508 53 68 THR H H 8.9849 0.0052 1 509 53 68 THR HB H 4.8057 0.0000 1 510 53 68 THR HG2 H 1.3882 0.0036 1 511 53 68 THR CG2 C 22.0857 0.0000 1 512 53 68 THR N N 113.8653 0.0615 1 513 54 69 PRO HA H 4.1860 0.0000 1 514 54 69 PRO HB3 H 2.4456 0.0000 2 515 54 69 PRO HD2 H 3.9369 0.0000 2 516 54 69 PRO CA C 66.2623 0.1402 1 517 54 69 PRO CB C 31.8904 0.0742 1 518 54 69 PRO CG C 28.1891 0.0000 1 519 55 70 GLU H H 8.7849 0.0082 1 520 55 70 GLU HA H 4.0440 0.0091 1 521 55 70 GLU HB2 H 1.9546 0.0035 2 522 55 70 GLU HB3 H 2.0664 0.0116 2 523 55 70 GLU HG2 H 2.2732 0.0136 2 524 55 70 GLU HG3 H 2.4665 0.0136 2 525 55 70 GLU CA C 60.6153 0.0781 1 526 55 70 GLU CB C 28.7346 0.0419 1 527 55 70 GLU CG C 37.1971 0.0839 1 528 55 70 GLU N N 117.4754 0.0391 1 529 56 71 GLU H H 7.8153 0.0033 1 530 56 71 GLU HA H 4.0236 0.0101 1 531 56 71 GLU HB2 H 1.8838 0.0038 2 532 56 71 GLU HG3 H 2.3934 0.0022 2 533 56 71 GLU CA C 59.2554 0.0797 1 534 56 71 GLU CB C 30.0960 0.1109 1 535 56 71 GLU CG C 37.7225 0.0000 1 536 56 71 GLU N N 121.6987 0.0400 1 537 57 72 LEU H H 8.2459 0.0074 1 538 57 72 LEU HA H 4.0128 0.0000 1 539 57 72 LEU HB2 H 1.0975 0.0004 2 540 57 72 LEU HB3 H 2.1502 0.0129 2 541 57 72 LEU HG H 1.6931 0.0024 1 542 57 72 LEU HD1 H 0.8440 0.0033 2 543 57 72 LEU HD2 H 0.8469 0.0000 2 544 57 72 LEU CA C 56.5618 0.0159 1 545 57 72 LEU CB C 42.7324 0.0000 1 546 57 72 LEU CG C 31.8478 0.0319 1 547 57 72 LEU CD2 C 25.9054 0.0000 2 548 57 72 LEU N N 118.4206 0.1005 1 549 58 73 GLN H H 8.0032 0.0081 1 550 58 73 GLN HA H 3.6967 0.0129 1 551 58 73 GLN HB2 H 2.1760 0.0000 2 552 58 73 GLN HG3 H 2.4639 0.0187 2 553 58 73 GLN CA C 58.3374 0.0813 1 554 58 73 GLN CB C 28.5681 0.0858 1 555 58 73 GLN CG C 33.6223 0.0000 1 556 58 73 GLN N N 118.3489 0.1540 1 557 59 74 GLU H H 7.9792 0.0081 1 558 59 74 GLU HA H 4.0970 0.0134 1 559 59 74 GLU HB2 H 2.1694 0.0130 2 560 59 74 GLU HG2 H 2.4438 0.0000 2 561 59 74 GLU CA C 59.6411 0.0930 1 562 59 74 GLU CB C 29.6210 0.0318 1 563 59 74 GLU CG C 36.3445 0.0171 1 564 59 74 GLU N N 119.0486 0.0973 1 565 60 75 MET H H 7.7756 0.0101 1 566 60 75 MET HA H 4.0826 0.0008 1 567 60 75 MET HB2 H 1.9703 0.0121 2 568 60 75 MET HB3 H 2.3460 0.0062 2 569 60 75 MET HG2 H 2.4604 0.0171 2 570 60 75 MET HG3 H 2.9252 0.0071 2 571 60 75 MET HE H 1.8344 0.0048 1 572 60 75 MET CA C 59.7642 0.0669 1 573 60 75 MET CB C 34.5330 0.0619 1 574 60 75 MET CG C 33.3682 0.0412 1 575 60 75 MET CE C 16.8297 0.0364 1 576 60 75 MET N N 117.4924 0.0566 1 577 61 76 ILE H H 7.5642 0.0080 1 578 61 76 ILE HA H 3.7168 0.0066 1 579 61 76 ILE HB H 2.1780 0.0060 1 580 61 76 ILE HG12 H 1.4506 0.0053 2 581 61 76 ILE HG13 H 1.5114 0.0099 2 582 61 76 ILE HG2 H 0.7986 0.0063 1 583 61 76 ILE HD1 H 0.6998 0.0211 1 584 61 76 ILE CA C 63.1132 0.1910 1 585 61 76 ILE CB C 36.2896 0.0202 1 586 61 76 ILE CG1 C 28.0333 0.1553 1 587 61 76 ILE CG2 C 16.2183 0.0206 1 588 61 76 ILE CD1 C 10.7655 0.1317 1 589 61 76 ILE N N 118.0349 0.0000 1 590 62 77 ASP H H 8.8009 0.0046 1 591 62 77 ASP HA H 4.3470 0.0095 1 592 62 77 ASP HB2 H 2.6773 0.0008 2 593 62 77 ASP HB3 H 2.8121 0.0000 2 594 62 77 ASP CA C 57.6760 0.0493 1 595 62 77 ASP CB C 40.3519 0.0397 1 596 62 77 ASP N N 119.3550 0.0693 1 597 63 78 GLU H H 7.7020 0.0083 1 598 63 78 GLU HA H 4.0633 0.0015 1 599 63 78 GLU HB2 H 2.0826 0.0000 2 600 63 78 GLU HB3 H 2.2105 0.0000 2 601 63 78 GLU HG3 H 2.3767 0.0031 2 602 63 78 GLU CA C 58.8208 0.0944 1 603 63 78 GLU CB C 30.1239 0.0789 1 604 63 78 GLU CG C 36.2444 0.0264 1 605 63 78 GLU N N 116.4395 0.0816 1 606 64 79 VAL H H 7.1510 0.0085 1 607 64 79 VAL HA H 4.1941 0.0058 1 608 64 79 VAL HB H 2.1178 0.0039 1 609 64 79 VAL HG1 H 0.7696 0.0146 2 610 64 79 VAL HG2 H 0.8651 0.0218 2 611 64 79 VAL CA C 61.6115 0.0326 1 612 64 79 VAL CB C 32.6642 0.0507 1 613 64 79 VAL CG1 C 22.9833 0.0000 2 614 64 79 VAL CG2 C 21.9577 0.0777 2 615 64 79 VAL N N 112.7955 0.0908 1 616 65 80 ASP H H 7.8656 0.0111 1 617 65 80 ASP HA H 4.5098 0.0068 1 618 65 80 ASP HB2 H 2.4596 0.0065 2 619 65 80 ASP HB3 H 2.8087 0.0088 2 620 65 80 ASP CA C 53.5645 0.0435 1 621 65 80 ASP CB C 41.0170 0.0542 1 622 65 80 ASP N N 121.1380 0.1054 1 623 66 81 GLU H H 8.1865 0.0076 1 624 66 81 GLU HA H 4.1940 0.0037 1 625 66 81 GLU HB2 H 2.0700 0.0056 2 626 66 81 GLU HB3 H 2.1884 0.0000 2 627 66 81 GLU HG3 H 2.4006 0.0216 2 628 66 81 GLU CA C 58.4518 0.0493 1 629 66 81 GLU CB C 31.1125 0.0438 1 630 66 81 GLU CG C 35.8387 0.0000 1 631 66 81 GLU N N 128.3242 0.1402 1 632 67 82 ASP H H 8.1111 0.0055 1 633 67 82 ASP HA H 4.6897 0.0052 1 634 67 82 ASP HB2 H 2.7659 0.0008 2 635 67 82 ASP HB3 H 3.1349 0.0058 2 636 67 82 ASP CA C 52.7601 0.0097 1 637 67 82 ASP CB C 40.3544 0.0554 1 638 67 82 ASP N N 114.6615 0.0512 1 639 68 83 GLY H H 7.7714 0.0026 1 640 68 83 GLY HA2 H 3.7683 0.0041 2 641 68 83 GLY HA3 H 3.9024 0.0090 2 642 68 83 GLY CA C 47.1355 0.0196 1 643 68 83 GLY N N 109.0841 0.0511 1 644 69 84 SER H H 8.6322 0.0052 1 645 69 84 SER HA H 4.2171 0.0058 1 646 69 84 SER CA C 60.2701 0.0969 1 647 69 84 SER CB C 64.6480 0.1094 1 648 69 84 SER N N 117.2834 0.0766 1 649 70 85 GLY H H 10.7099 0.0052 1 650 70 85 GLY HA2 H 3.5486 0.0036 2 651 70 85 GLY HA3 H 4.2994 0.0133 2 652 70 85 GLY CA C 45.4878 0.0396 1 653 70 85 GLY N N 116.2424 0.0816 1 654 71 86 THR H H 7.5507 0.0050 1 655 71 86 THR HA H 4.9411 0.0139 1 656 71 86 THR HB H 3.9172 0.0011 1 657 71 86 THR HG2 H 1.0925 0.0216 1 658 71 86 THR CA C 58.4217 0.0347 1 659 71 86 THR CB C 73.8223 0.1344 1 660 71 86 THR CG2 C 22.6786 0.0782 1 661 71 86 THR N N 106.8430 0.0421 1 662 72 87 VAL H H 9.6901 0.0070 1 663 72 87 VAL HA H 5.0745 0.0132 1 664 72 87 VAL HB H 2.1946 0.0013 1 665 72 87 VAL HG1 H 0.9781 0.0222 2 666 72 87 VAL HG2 H 1.1348 0.0005 2 667 72 87 VAL CA C 61.7972 0.0654 1 668 72 87 VAL CB C 33.9247 0.0004 1 669 72 87 VAL CG1 C 23.3926 0.1530 2 670 72 87 VAL CG2 C 21.5755 0.0477 2 671 72 87 VAL N N 127.2308 0.0592 1 672 73 88 ASP H H 8.8282 0.0058 1 673 73 88 ASP HA H 5.0922 0.0161 1 674 73 88 ASP HB2 H 2.6889 0.0085 2 675 73 88 ASP HB3 H 3.2013 0.0076 2 676 73 88 ASP CA C 52.3808 0.0237 1 677 73 88 ASP CB C 42.0397 0.0603 1 678 73 88 ASP N N 129.2318 0.0696 1 679 74 89 PHE H H 8.4957 0.0076 1 680 74 89 PHE HA H 3.2807 0.0000 1 681 74 89 PHE HB2 H 2.1373 0.0000 2 682 74 89 PHE HB3 H 2.4657 0.0000 2 683 74 89 PHE CA C 61.3689 0.0272 1 684 74 89 PHE CB C 38.5905 0.0642 1 685 74 89 PHE N N 118.3131 0.0862 1 686 75 90 ASP H H 7.7083 0.0081 1 687 75 90 ASP HA H 3.9243 0.0067 1 688 75 90 ASP HB2 H 2.5107 0.0796 2 689 75 90 ASP HB3 H 2.6254 0.0106 2 690 75 90 ASP CA C 57.8571 0.0242 1 691 75 90 ASP CB C 39.9838 0.1087 1 692 75 90 ASP N N 117.5918 0.0861 1 693 76 91 GLU H H 8.2671 0.0128 1 694 76 91 GLU HA H 3.9189 0.0050 1 695 76 91 GLU HB2 H 2.4323 0.0073 2 696 76 91 GLU HG2 H 2.8729 0.0106 2 697 76 91 GLU CA C 58.4100 0.1289 1 698 76 91 GLU CB C 30.2274 0.0374 1 699 76 91 GLU CG C 36.9432 0.0000 1 700 76 91 GLU N N 120.1004 0.0670 1 701 77 92 PHE H H 8.7596 0.0065 1 702 77 92 PHE HA H 3.6906 0.0000 1 703 77 92 PHE HB2 H 3.0187 0.0000 2 704 77 92 PHE HB3 H 3.2872 0.0000 2 705 77 92 PHE HD2 H 6.9016 0.0000 3 706 77 92 PHE CA C 60.9159 0.0678 1 707 77 92 PHE CB C 40.0700 0.0179 1 708 77 92 PHE N N 122.1009 0.0786 1 709 78 93 LEU H H 8.4039 0.0033 1 710 78 93 LEU HA H 3.2270 0.0000 1 711 78 93 LEU HB2 H 1.2055 0.0048 2 712 78 93 LEU HB3 H 1.3075 0.0032 2 713 78 93 LEU HG H 1.0479 0.0000 1 714 78 93 LEU HD1 H 0.6312 0.0000 2 715 78 93 LEU CA C 58.1150 0.0083 1 716 78 93 LEU CB C 41.6096 0.1149 1 717 78 93 LEU CD1 C 24.9123 0.0000 2 718 78 93 LEU N N 120.1099 0.1085 1 719 79 94 VAL H H 7.1323 0.0053 1 720 79 94 VAL HA H 3.2069 0.0023 1 721 79 94 VAL HB H 1.9973 0.0088 1 722 79 94 VAL HG1 H 0.8544 0.1138 2 723 79 94 VAL HG2 H 0.9855 0.0050 2 724 79 94 VAL CA C 66.6291 0.1473 1 725 79 94 VAL CB C 31.4374 0.0611 1 726 79 94 VAL CG1 C 21.4052 0.0000 2 727 79 94 VAL CG2 C 23.4338 0.0242 2 728 79 94 VAL N N 116.2591 0.1161 1 729 80 95 MET H H 7.1911 0.0099 1 730 80 95 MET HA H 3.8097 0.0000 1 731 80 95 MET HB2 H 1.8452 0.0000 2 732 80 95 MET HE H 1.2085 0.0201 1 733 80 95 MET CA C 57.8281 0.0000 1 734 80 95 MET CB C 31.1140 0.0000 1 735 80 95 MET CE C 17.6953 0.0935 1 736 80 95 MET N N 118.4289 0.0000 1 737 81 96 MET H H 8.1036 0.0000 1 738 81 96 MET HE H 1.8077 0.0000 1 739 81 96 MET CE C 17.4368 0.0000 1 740 82 97 VAL HG1 H 0.9229 0.0052 2 741 82 97 VAL CG1 C 21.8812 0.0000 2 742 84 99 4J4 CA C 58.1792 0.0000 1 743 84 99 4J4 CB C 33.5831 0.0000 1 744 84 99 4J4 FAA F -36.5683 0.0059 1 745 84 99 4J4 FAE F -36.1184 0.0031 1 746 84 99 4J4 HAC H 6.6358 0.0113 1 747 84 99 4J4 HAG H 7.2820 0.0120 1 748 84 99 4J4 HAH H 7.4917 0.0032 1 749 84 99 4J4 HAK H 7.5978 0.0069 1 750 84 99 4J4 HAL H 6.7872 0.0083 1 751 84 99 4J4 HAP H 3.8967 0.0000 1 752 84 99 4J4 HAR H 7.2820 0.0120 1 753 84 99 4J4 HAS H 7.4917 0.0032 1 754 85 100 MET H H 8.4253 0.0031 1 755 85 100 MET HA H 4.2111 0.0000 1 756 85 100 MET HB2 H 2.2242 0.0000 2 757 85 100 MET HG2 H 2.6377 0.0000 2 758 85 100 MET HG3 H 2.8021 0.0017 2 759 85 100 MET HE H 2.1474 0.0225 1 760 85 100 MET CA C 58.8168 0.0914 1 761 85 100 MET CB C 33.5834 0.1068 1 762 85 100 MET CG C 32.5551 0.0239 1 763 85 100 MET CE C 16.9172 0.1012 1 764 85 100 MET N N 118.5645 0.0343 1 765 86 101 LYS H H 7.7495 0.0081 1 766 86 101 LYS HA H 4.2997 0.0000 1 767 86 101 LYS HB2 H 1.8982 0.0000 2 768 86 101 LYS HB3 H 2.0447 0.0000 2 769 86 101 LYS HD2 H 1.6415 0.0000 2 770 86 101 LYS CA C 57.3985 0.0000 1 771 86 101 LYS CB C 32.8463 0.0488 1 772 86 101 LYS CG C 25.0659 0.0000 1 773 86 101 LYS CD C 28.9355 0.0000 1 774 86 101 LYS N N 118.0580 0.0812 1 775 87 102 ASP H H 8.1022 0.0041 1 776 87 102 ASP HA H 4.6581 0.0000 1 777 87 102 ASP CA C 55.1174 0.0122 1 778 87 102 ASP CB C 41.3762 0.0326 1 779 87 102 ASP N N 120.1991 0.0976 1 780 88 103 ASP H H 8.3633 0.0044 1 781 88 103 ASP HA H 4.6904 0.0062 1 782 88 103 ASP HB2 H 2.7720 0.0055 2 783 88 103 ASP CA C 54.6663 0.0475 1 784 88 103 ASP CB C 41.1574 0.0357 1 785 88 103 ASP N N 121.4971 0.0406 1 786 89 104 SER H H 8.2506 0.0039 1 787 89 104 SER HA H 4.3473 0.0074 1 788 89 104 SER HB2 H 3.8798 0.0000 2 789 89 104 SER HB3 H 3.9345 0.0039 2 790 89 104 SER CA C 59.5710 0.1180 1 791 89 104 SER CB C 63.9989 0.1112 1 792 89 104 SER N N 115.6023 0.0708 1 793 90 105 GLU H H 8.3306 0.0106 1 794 90 105 GLU HA H 4.2302 0.0102 1 795 90 105 GLU HG2 H 2.2753 0.0033 2 796 90 105 GLU CA C 57.0517 0.0423 1 797 90 105 GLU CB C 29.8102 0.0747 1 798 90 105 GLU CG C 36.4372 0.0610 1 799 90 105 GLU N N 121.2651 0.0000 1 800 91 106 ASN H H 8.1310 0.0171 1 801 91 106 ASN HA H 4.6554 0.0000 1 802 91 106 ASN CA C 53.4609 0.0000 1 803 91 106 ASN CB C 39.2084 0.0000 1 804 91 106 ASN N N 118.5438 0.0626 1 805 95 110 GLN HA H 3.9930 0.0000 1 806 95 110 GLN CA C 56.4107 0.0000 1 807 95 110 GLN CB C 29.2820 0.0000 1 808 96 111 GLY H H 8.1102 0.0132 1 809 96 111 GLY HA2 H 3.7756 0.0000 2 810 96 111 GLY HA3 H 4.0377 0.0000 2 811 96 111 GLY CA C 45.6878 0.0972 1 812 96 111 GLY N N 109.3716 0.0000 1 813 97 112 ARG H H 7.9655 0.0120 1 814 97 112 ARG HA H 4.4671 0.0034 1 815 97 112 ARG CA C 55.5662 0.0000 1 816 97 112 ARG CB C 31.5054 0.0000 1 817 97 112 ARG N N 120.1541 0.1124 1 818 99 114 VAL HA H 4.1421 0.0065 1 819 99 114 VAL HG1 H 0.8327 0.0259 2 820 99 114 VAL CA C 62.0387 0.0295 1 821 99 114 VAL CB C 30.8753 0.0000 1 822 99 114 VAL CG1 C 21.1646 0.0794 2 823 100 115 ARG H H 8.3787 0.0061 1 824 100 115 ARG HA H 4.5012 0.0000 1 825 100 115 ARG HB2 H 1.8437 0.0000 2 826 100 115 ARG HG2 H 1.6445 0.0000 2 827 100 115 ARG CA C 55.5575 0.0000 1 828 100 115 ARG N N 125.6614 0.0000 1 829 102 117 SER HA H 4.3560 0.0047 1 830 102 117 SER HB2 H 4.0055 0.0018 2 831 102 117 SER CA C 57.3607 0.0000 1 832 102 117 SER CB C 65.2366 0.1556 1 833 103 118 ALA H H 9.1483 0.0049 1 834 103 118 ALA HA H 4.0109 0.0000 1 835 103 118 ALA HB H 1.4980 0.0041 1 836 103 118 ALA CA C 55.9854 0.0700 1 837 103 118 ALA CB C 18.5934 0.0820 1 838 103 118 ALA N N 125.4679 0.0849 1 839 104 119 ASP H H 8.5165 0.0043 1 840 104 119 ASP HA H 4.3082 0.0000 1 841 104 119 ASP HB2 H 2.6282 0.0073 2 842 104 119 ASP HB3 H 2.7692 0.0000 2 843 104 119 ASP CA C 57.3074 0.0298 1 844 104 119 ASP CB C 40.9783 0.0640 1 845 104 119 ASP N N 115.2168 0.0762 1 846 105 120 ALA H H 7.9531 0.0060 1 847 105 120 ALA HA H 4.0795 0.0038 1 848 105 120 ALA HB H 1.5209 0.0072 1 849 105 120 ALA CA C 55.1043 0.0237 1 850 105 120 ALA CB C 18.3368 0.0000 1 851 105 120 ALA N N 122.8839 0.1164 1 852 106 121 MET H H 8.1862 0.0031 1 853 106 121 MET HA H 3.9868 0.0051 1 854 106 121 MET HB2 H 2.1773 0.0002 2 855 106 121 MET HG2 H 2.3931 0.0313 2 856 106 121 MET HG3 H 2.4701 0.0000 2 857 106 121 MET HE H 1.7991 0.0305 1 858 106 121 MET CA C 59.7041 0.0576 1 859 106 121 MET CB C 33.4495 0.0402 1 860 106 121 MET CG C 32.1399 0.0469 1 861 106 121 MET CE C 16.7741 0.0190 1 862 106 121 MET N N 118.7099 0.0777 1 863 107 122 MET H H 8.4834 0.0045 1 864 107 122 MET HA H 4.4460 0.0106 1 865 107 122 MET HB2 H 1.9815 0.0000 2 866 107 122 MET HB3 H 2.3437 0.0068 2 867 107 122 MET HG2 H 2.7890 0.0117 2 868 107 122 MET HE H 1.9407 0.0000 1 869 107 122 MET CA C 57.6487 0.0764 1 870 107 122 MET CB C 31.3586 0.0285 1 871 107 122 MET CG C 32.9731 0.0055 1 872 107 122 MET CE C 17.7283 0.0000 1 873 107 122 MET N N 116.8644 0.0859 1 874 108 123 GLN H H 8.3587 0.0059 1 875 108 123 GLN HA H 4.0090 0.0047 1 876 108 123 GLN HB2 H 2.0983 0.0006 2 877 108 123 GLN HG2 H 2.4422 0.0000 2 878 108 123 GLN CA C 58.9859 0.0502 1 879 108 123 GLN CB C 28.5201 0.0533 1 880 108 123 GLN CG C 34.2547 0.0000 1 881 108 123 GLN N N 117.9587 0.0510 1 882 109 124 ALA H H 7.8547 0.0061 1 883 109 124 ALA HA H 4.1388 0.0023 1 884 109 124 ALA HB H 1.4725 0.0011 1 885 109 124 ALA CA C 54.7652 0.0487 1 886 109 124 ALA CB C 18.4391 0.0415 1 887 109 124 ALA N N 121.6571 0.1033 1 888 110 125 LEU H H 7.9327 0.0054 1 889 110 125 LEU HA H 4.1252 0.0000 1 890 110 125 LEU HB2 H 1.8616 0.0000 2 891 110 125 LEU HB3 H 1.9773 0.0000 2 892 110 125 LEU HG H 1.4639 0.0000 1 893 110 125 LEU HD1 H 0.6151 0.0048 2 894 110 125 LEU HD2 H 0.9649 0.0007 2 895 110 125 LEU CA C 57.4324 0.0000 1 896 110 125 LEU CB C 42.6319 0.0000 1 897 110 125 LEU CD1 C 22.5157 0.0000 2 898 110 125 LEU CD2 C 26.5064 0.0000 2 899 110 125 LEU N N 116.1835 0.0705 1 900 111 126 LEU HD1 H 0.8639 0.0000 2 901 111 126 LEU CA C 55.6098 0.0000 1 902 111 126 LEU CB C 42.8924 0.0000 1 903 111 126 LEU CD1 C 24.9379 0.0000 2 904 112 127 GLY H H 7.9281 0.0080 1 905 112 127 GLY HA2 H 3.9778 0.0223 2 906 112 127 GLY CA C 46.0667 0.0199 1 907 112 127 GLY N N 109.1982 0.0387 1 908 113 128 ALA H H 8.2106 0.0109 1 909 113 128 ALA HA H 4.2628 0.0066 1 910 113 128 ALA HB H 1.4446 0.0061 1 911 113 128 ALA CA C 53.4044 0.0205 1 912 113 128 ALA CB C 18.7130 0.0939 1 913 113 128 ALA N N 124.3742 0.0741 1 914 114 129 ARG H H 7.9738 0.0076 1 915 114 129 ARG HA H 4.2467 0.0097 1 916 114 129 ARG HB2 H 1.8492 0.0245 2 917 114 129 ARG HG2 H 1.6985 0.0082 2 918 114 129 ARG HD2 H 3.2103 0.0132 2 919 114 129 ARG CA C 56.5678 0.1778 1 920 114 129 ARG CB C 30.3890 0.0961 1 921 114 129 ARG CG C 27.2113 0.0047 1 922 114 129 ARG CD C 43.4907 0.0466 1 923 114 129 ARG N N 117.9467 0.0892 1 924 115 130 ALA H H 7.9687 0.0078 1 925 115 130 ALA HA H 4.2163 0.0000 1 926 115 130 ALA HB H 1.4042 0.0124 1 927 115 130 ALA CA C 52.7829 0.1265 1 928 115 130 ALA CB C 18.9154 0.1469 1 929 115 130 ALA N N 123.0791 0.0881 1 930 116 131 LYS H H 8.3103 0.0041 1 931 116 131 LYS HA H 4.2394 0.0000 1 932 116 131 LYS HB2 H 1.8259 0.0071 2 933 116 131 LYS HB3 H 1.8571 0.0096 2 934 116 131 LYS HG2 H 1.4679 0.0075 2 935 116 131 LYS HD2 H 1.4392 0.0170 2 936 116 131 LYS CA C 57.4210 0.0610 1 937 116 131 LYS CB C 33.3735 0.0438 1 938 116 131 LYS CG C 24.8229 0.0333 1 939 116 131 LYS CD C 29.2251 0.0254 1 940 116 131 LYS N N 120.5622 0.0957 1 941 117 132 GLU H H 8.6459 0.0068 1 942 117 132 GLU HA H 4.2588 0.0226 1 943 117 132 GLU HB2 H 1.9092 0.0097 2 944 117 132 GLU HB3 H 2.0891 0.0000 2 945 117 132 GLU HG2 H 2.2817 0.0005 2 946 117 132 GLU CA C 57.3471 0.0440 1 947 117 132 GLU CB C 30.0367 0.0263 1 948 117 132 GLU CG C 36.2329 0.0873 1 949 117 132 GLU N N 121.1149 0.0899 1 950 118 133 SER H H 8.3462 0.0084 1 951 118 133 SER HA H 4.3217 0.0050 1 952 118 133 SER HB2 H 3.7720 0.0000 2 953 118 133 SER CA C 59.0821 0.1694 1 954 118 133 SER CB C 63.6240 0.1139 1 955 118 133 SER N N 115.6160 0.1961 1 956 119 134 LEU H H 7.9703 0.0122 1 957 119 134 LEU HA H 4.3078 0.0252 1 958 119 134 LEU HB2 H 1.6540 0.0191 2 959 119 134 LEU HD1 H 0.8552 0.0000 2 960 119 134 LEU CA C 55.5031 0.1186 1 961 119 134 LEU CB C 42.2610 0.0000 1 962 119 134 LEU CG C 25.1021 0.0000 1 963 119 134 LEU N N 122.9842 0.1591 1 964 120 135 ASP H H 8.1490 0.0060 1 965 120 135 ASP HA H 4.6102 0.0107 1 966 120 135 ASP HB2 H 2.6570 0.0416 2 967 120 135 ASP HB3 H 2.7688 0.0006 2 968 120 135 ASP CA C 54.4515 0.0000 1 969 120 135 ASP CB C 41.0199 0.0000 1 970 120 135 ASP N N 120.5160 0.1250 1 971 121 136 LEU H H 8.1107 0.0049 1 972 121 136 LEU HA H 4.2752 0.0001 1 973 121 136 LEU HB2 H 1.6788 0.0065 2 974 121 136 LEU HD1 H 0.8558 0.0000 2 975 121 136 LEU HD2 H 0.8830 0.0252 2 976 121 136 LEU CA C 56.0214 0.0873 1 977 121 136 LEU CB C 42.0544 0.0406 1 978 121 136 LEU CG C 25.3653 0.0000 1 979 121 136 LEU CD1 C 17.7091 0.0287 2 980 121 136 LEU CD2 C 23.5212 0.0045 2 981 121 136 LEU N N 122.5977 0.0701 1 982 122 137 ARG H H 8.1306 0.0033 1 983 122 137 ARG HA H 4.2467 0.0086 1 984 122 137 ARG HB2 H 1.8835 0.0146 2 985 122 137 ARG HG2 H 1.6712 0.0035 2 986 122 137 ARG CA C 56.6146 0.0000 1 987 122 137 ARG CB C 30.4359 0.0265 1 988 122 137 ARG CG C 27.1785 0.0000 1 989 122 137 ARG N N 119.4249 0.0686 1 990 123 138 ALA HB H 1.3465 0.0000 1 991 123 138 ALA CA C 53.1435 0.0000 1 992 123 138 ALA CB C 19.1231 0.0352 1 993 124 139 HIS H H 8.1851 0.0072 1 994 124 139 HIS CA C 56.0972 0.0000 1 995 124 139 HIS CB C 30.4248 0.0000 1 996 124 139 HIS N N 117.0753 0.0322 1 997 125 140 LEU HA H 4.3540 0.0072 1 998 125 140 LEU HB2 H 1.6348 0.0013 2 999 125 140 LEU HD1 H 0.9026 0.0000 2 1000 125 140 LEU CA C 55.2574 0.0707 1 1001 125 140 LEU CB C 42.3009 0.0425 1 1002 125 140 LEU CG C 27.1884 0.0000 1 1003 125 140 LEU CD1 C 23.3801 0.0000 2 1004 125 140 LEU CD2 C 25.2233 0.0000 2 1005 126 141 LYS H H 7.7667 0.0203 1 1006 126 141 LYS HA H 4.1436 0.0000 1 1007 126 141 LYS HB2 H 1.7174 0.0016 2 1008 126 141 LYS HB3 H 1.8200 0.0000 2 1009 126 141 LYS CA C 57.7301 0.0000 1 1010 126 141 LYS CB C 33.7979 0.0187 1 1011 126 141 LYS N N 126.6425 0.0611 1 stop_ save_