data_30774 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7 ; _BMRB_accession_number 30774 _BMRB_flat_file_name bmr30774.str _Entry_type original _Submission_date 2020-07-19 _Accession_date 2020-07-19 _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 Cai F. . . 2 Robertson I. M. . 3 Kampourakis T. . . 4 Klein B. A. . 5 Sykes B. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 663 "13C chemical shifts" 505 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-31 original BMRB . stop_ _Original_release_date 2020-08-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Role of Electrostatics in the Mechanism of Cardiac Thin Filament Based Sensitizers. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32633482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai F. . . 2 Robertson I. M. . 3 Kampourakis T. . . 4 Klein B. A. . 5 Sykes B. D. . stop_ _Journal_abbreviation 'Acs Chem. Biol.' _Journal_volume 15 _Journal_issue 8 _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2289 _Page_last 2298 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 unit_2 $entity_CA unit_3 $entity_V8Y stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14186.127 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDSKGKFKRPTLRR VRISADAMMQALLGARAKGH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ASP 4 ILE 5 TYR 6 LYS 7 ALA 8 ALA 9 VAL 10 GLU 11 GLN 12 LEU 13 THR 14 GLU 15 GLU 16 GLN 17 LYS 18 ASN 19 GLU 20 PHE 21 LYS 22 ALA 23 ALA 24 PHE 25 ASP 26 ILE 27 PHE 28 VAL 29 LEU 30 GLY 31 ALA 32 GLU 33 ASP 34 GLY 35 SER 36 ILE 37 SER 38 THR 39 LYS 40 GLU 41 LEU 42 GLY 43 LYS 44 VAL 45 MET 46 ARG 47 MET 48 LEU 49 GLY 50 GLN 51 ASN 52 PRO 53 THR 54 PRO 55 GLU 56 GLU 57 LEU 58 GLN 59 GLU 60 MET 61 ILE 62 ASP 63 GLU 64 VAL 65 ASP 66 GLU 67 ASP 68 GLY 69 SER 70 GLY 71 THR 72 VAL 73 ASP 74 PHE 75 ASP 76 GLU 77 PHE 78 LEU 79 VAL 80 MET 81 MET 82 VAL 83 ARG 84 SER 85 MET 86 LYS 87 ASP 88 ASP 89 SER 90 LYS 91 GLY 92 LYS 93 PHE 94 LYS 95 ARG 96 PRO 97 THR 98 LEU 99 ARG 100 ARG 101 VAL 102 ARG 103 ILE 104 SER 105 ALA 106 ASP 107 ALA 108 MET 109 MET 110 GLN 111 ALA 112 LEU 113 LEU 114 GLY 115 ALA 116 ARG 117 ALA 118 LYS 119 GLY 120 HIS 121 HIS 122 HIS 123 HIS 124 HIS 125 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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_ save_V8Y _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_V8Y (7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid)" _BMRB_code V8Y _PDB_code V8Y _Molecular_mass 369.863 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CL1 CL1 CL . 0 . ? C1 C1 C . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? S1 S1 S . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? H17 H17 H . 0 . ? H21 H21 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H1 H1 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H11 H11 H . 0 . ? H8L H8L H . 0 . ? H12 H12 H . 0 . ? H8M H8M H . 0 . ? H13 H13 H . 0 . ? H8O H8O H . 0 . ? H14 H14 H . 0 . ? H8N H8N H . 0 . ? H15 H15 H . 0 . ? H8P H8P H . 0 . ? H16 H16 H . 0 . ? H8Q H8Q 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 DOUB C6 C7 ? ? SING C6 C5 ? ? SING CL1 C5 ? ? SING C7 C8 ? ? DOUB C5 C10 ? ? DOUB O1 S1 ? ? DOUB C8 C9 ? ? SING C10 C9 ? ? SING C10 C4 ? ? SING C9 C1 ? ? DOUB C4 C3 ? ? SING C1 S1 ? ? DOUB C1 C2 ? ? SING C3 C2 ? ? DOUB S1 O2 ? ? SING S1 N1 ? ? SING C11 N1 ? ? SING C11 C12 ? ? SING C12 C13 ? ? SING C14 C13 ? ? SING C14 C15 ? ? SING C15 C16 ? ? SING C16 C17 ? ? DOUB O3 C17 ? ? SING C17 O4 ? ? SING N1 H17 ? ? SING C2 H21 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING O4 H1 ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C8 H8 ? ? SING C11 H11 ? ? SING C11 H8L ? ? SING C12 H12 ? ? SING C12 H8M ? ? SING C13 H13 ? ? SING C13 H8O ? ? SING C14 H14 ? ? SING C14 H8N ? ? SING C15 H15 ? ? SING C15 H8P ? ? SING C16 H16 ? ? SING C16 H8Q ? ? 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 Human 9606 Eukaryota Metazoa Homo sapiens 'TNNC1, TNNC, TNNI3' 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' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 1.5 mM A7, 1 % [U-99% 2H] DMSO, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM [U-15N] 'potassium chloride' 100 mM 'natural abundance' imidazole 10 mM 'natural abundance' 'calcium chloride' 10 mM 'natural abundance' DSS 0.25 mM '[U-99% 2H]' A7 1.5 mM 'natural abundance' DMSO 1 % '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.7 mM A7, 1 mM [U-99% 2H] DMSO, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM [U-15N] 'potassium chloride' 100 mM 'natural abundance' imidazole 10 mM 'natural abundance' 'calcium chloride' 10 mM 'natural abundance' DSS 0.25 mM '[U-99% 2H]' A7 0.7 mM 'natural abundance' DMSO 1 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VnmrJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name NMRViewJ _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.9500 0.0000 1 2 1 1 MET HB2 H 2.0600 0.0000 1 3 1 1 MET HB3 H 2.0600 0.0000 1 4 1 1 MET HG2 H 2.5990 0.0000 2 5 1 1 MET HG3 H 2.5540 0.0000 2 6 1 1 MET HE H 2.0600 0.0000 1 7 1 1 MET CA C 55.1400 0.0000 1 8 1 1 MET CB C 34.1400 0.0000 1 9 1 1 MET CG C 31.1000 0.0000 1 10 1 1 MET CE C 16.8000 0.0000 1 11 2 2 ASP HA H 4.6200 0.0000 1 12 2 2 ASP HB2 H 2.6500 0.0000 2 13 2 2 ASP HB3 H 2.7000 0.0000 2 14 2 2 ASP C C 176.2060 0.0000 1 15 2 2 ASP CA C 54.7000 0.0000 1 16 2 2 ASP CB C 41.6000 0.0000 1 17 3 3 ASP H H 8.5220 0.0000 1 18 3 3 ASP HA H 4.4740 0.0000 1 19 3 3 ASP HB2 H 2.6530 0.0000 2 20 3 3 ASP HB3 H 2.7060 0.0000 2 21 3 3 ASP C C 177.7800 0.0000 1 22 3 3 ASP CA C 55.7500 0.0000 1 23 3 3 ASP CB C 41.1560 0.0000 1 24 3 3 ASP N N 122.6050 0.0000 1 25 4 4 ILE H H 8.2150 0.0000 1 26 4 4 ILE HA H 3.9100 0.0000 1 27 4 4 ILE HB H 1.6770 0.0000 1 28 4 4 ILE HG12 H 0.9510 0.0000 1 29 4 4 ILE HG13 H 0.9510 0.0000 1 30 4 4 ILE HG2 H 0.5950 0.0000 1 31 4 4 ILE HD1 H 0.6860 0.0000 1 32 4 4 ILE C C 177.6240 0.0000 1 33 4 4 ILE CA C 63.4800 0.0000 1 34 4 4 ILE CB C 37.7200 0.0000 1 35 4 4 ILE CG1 C 27.0700 0.0000 1 36 4 4 ILE CG2 C 17.1800 0.0000 1 37 4 4 ILE CD1 C 13.3200 0.0000 1 38 4 4 ILE N N 119.5430 0.0000 1 39 5 5 TYR H H 7.6880 0.0000 1 40 5 5 TYR HA H 4.4100 0.0000 1 41 5 5 TYR HB2 H 3.0700 0.0000 2 42 5 5 TYR HB3 H 2.9370 0.0000 2 43 5 5 TYR HD1 H 6.7830 0.0000 3 44 5 5 TYR HE1 H 7.0350 0.0000 3 45 5 5 TYR C C 177.0120 0.0000 1 46 5 5 TYR CA C 59.8000 0.0000 1 47 5 5 TYR CB C 37.7300 0.0000 1 48 5 5 TYR CD1 C 132.5400 0.0000 1 49 5 5 TYR CE1 C 118.6300 0.0000 1 50 5 5 TYR N N 121.0220 0.0000 1 51 6 6 LYS H H 7.9300 0.0000 1 52 6 6 LYS HA H 3.9700 0.0000 1 53 6 6 LYS HB2 H 1.8500 0.0000 2 54 6 6 LYS HB3 H 1.8500 0.0000 2 55 6 6 LYS HG2 H 1.3100 0.0000 2 56 6 6 LYS HG3 H 1.6000 0.0000 2 57 6 6 LYS HD2 H 1.7160 0.0000 2 58 6 6 LYS HD3 H 1.7280 0.0000 2 59 6 6 LYS HE2 H 2.9900 0.0000 2 60 6 6 LYS HE3 H 2.9900 0.0000 2 61 6 6 LYS C C 178.8590 0.0000 1 62 6 6 LYS CA C 59.3300 0.0000 1 63 6 6 LYS CB C 32.3170 0.0000 1 64 6 6 LYS CG C 25.1700 0.0000 1 65 6 6 LYS CD C 29.2670 0.0000 1 66 6 6 LYS CE C 41.8500 0.0000 1 67 6 6 LYS N N 121.0380 0.0000 1 68 7 7 ALA H H 7.9290 0.0000 1 69 7 7 ALA HA H 4.1580 0.0000 1 70 7 7 ALA HB H 1.4000 0.0000 1 71 7 7 ALA C C 179.6730 0.0000 1 72 7 7 ALA CA C 54.4000 0.0000 1 73 7 7 ALA CB C 17.9700 0.0000 1 74 7 7 ALA N N 120.3470 0.0000 1 75 8 8 ALA H H 7.5070 0.0000 1 76 8 8 ALA HA H 4.1520 0.0000 1 77 8 8 ALA HB H 1.5300 0.0000 1 78 8 8 ALA C C 180.7790 0.0000 1 79 8 8 ALA CA C 54.5000 0.0000 1 80 8 8 ALA CB C 18.3800 0.0000 1 81 8 8 ALA N N 119.9050 0.0000 1 82 9 9 VAL H H 8.0640 0.0000 1 83 9 9 VAL HA H 3.5960 0.0000 1 84 9 9 VAL HB H 2.2000 0.0000 1 85 9 9 VAL HG1 H 0.9200 0.0000 1 86 9 9 VAL HG2 H 0.9700 0.0000 1 87 9 9 VAL C C 178.7110 0.0000 1 88 9 9 VAL CA C 65.9420 0.0000 1 89 9 9 VAL CB C 31.7900 0.0000 1 90 9 9 VAL CG1 C 21.9500 0.0000 1 91 9 9 VAL CG2 C 23.2500 0.0000 1 92 9 9 VAL N N 118.7950 0.0000 1 93 10 10 GLU H H 7.8520 0.0000 1 94 10 10 GLU HA H 4.1150 0.0000 1 95 10 10 GLU HB2 H 2.1370 0.0000 2 96 10 10 GLU HB3 H 2.1370 0.0000 2 97 10 10 GLU HG2 H 2.4470 0.0000 2 98 10 10 GLU HG3 H 2.3200 0.0000 2 99 10 10 GLU C C 177.3440 0.0000 1 100 10 10 GLU CA C 58.1600 0.0000 1 101 10 10 GLU CB C 29.4500 0.0000 1 102 10 10 GLU CG C 36.5000 0.0000 1 103 10 10 GLU N N 118.8580 0.0000 1 104 11 11 GLN H H 7.3850 0.0000 1 105 11 11 GLN HA H 4.2900 0.0000 1 106 11 11 GLN HB2 H 2.3200 0.0000 2 107 11 11 GLN HB3 H 2.0500 0.0000 2 108 11 11 GLN HG2 H 2.4750 0.0000 2 109 11 11 GLN HG3 H 2.4750 0.0000 2 110 11 11 GLN C C 176.8390 0.0000 1 111 11 11 GLN CA C 55.5500 0.0000 1 112 11 11 GLN CB C 29.3000 0.0000 1 113 11 11 GLN CG C 34.0100 0.0000 1 114 11 11 GLN N N 115.0020 0.0000 1 115 12 12 LEU H H 7.3900 0.0000 1 116 12 12 LEU HA H 4.5240 0.0000 1 117 12 12 LEU HB2 H 1.4470 0.0000 2 118 12 12 LEU HB3 H 1.9300 0.0000 2 119 12 12 LEU HG H 2.1440 0.0000 1 120 12 12 LEU HD1 H 0.9670 0.0000 1 121 12 12 LEU HD2 H 0.9180 0.0000 1 122 12 12 LEU C C 178.0150 0.0000 1 123 12 12 LEU CA C 54.9000 0.0000 1 124 12 12 LEU CB C 43.1600 0.0000 1 125 12 12 LEU CG C 26.3600 0.0000 1 126 12 12 LEU CD1 C 27.3000 0.0000 1 127 12 12 LEU CD2 C 23.1500 0.0000 1 128 12 12 LEU N N 120.7450 0.0000 1 129 13 13 THR H H 8.8610 0.0000 1 130 13 13 THR HA H 4.4320 0.0000 1 131 13 13 THR HB H 4.8130 0.0000 1 132 13 13 THR HG2 H 1.3890 0.0000 1 133 13 13 THR C C 175.6260 0.0000 1 134 13 13 THR CA C 60.6000 0.0000 1 135 13 13 THR CB C 70.9200 0.0000 1 136 13 13 THR CG2 C 21.8400 0.0000 1 137 13 13 THR N N 113.7550 0.0000 1 138 14 14 GLU H H 8.9940 0.0000 1 139 14 14 GLU HA H 3.9600 0.0000 1 140 14 14 GLU HB2 H 2.0500 0.0000 2 141 14 14 GLU HB3 H 2.0500 0.0000 2 142 14 14 GLU HG2 H 2.3860 0.0000 2 143 14 14 GLU HG3 H 2.3470 0.0000 2 144 14 14 GLU C C 178.7290 0.0000 1 145 14 14 GLU CA C 59.7000 0.0000 1 146 14 14 GLU CB C 29.3000 0.0000 1 147 14 14 GLU CG C 36.1750 0.0000 1 148 14 14 GLU N N 121.7810 0.0000 1 149 15 15 GLU H H 8.5570 0.0000 1 150 15 15 GLU HA H 4.0400 0.0000 1 151 15 15 GLU HB2 H 1.9100 0.0000 2 152 15 15 GLU HB3 H 1.9100 0.0000 2 153 15 15 GLU HG2 H 2.3000 0.0000 2 154 15 15 GLU HG3 H 2.3000 0.0000 2 155 15 15 GLU C C 179.4860 0.0000 1 156 15 15 GLU CA C 60.1300 0.0000 1 157 15 15 GLU CB C 29.2000 0.0000 1 158 15 15 GLU CG C 36.8500 0.0000 1 159 15 15 GLU N N 117.7610 0.0000 1 160 16 16 GLN H H 7.8220 0.0000 1 161 16 16 GLN HA H 3.8700 0.0000 1 162 16 16 GLN HB2 H 1.6600 0.0000 2 163 16 16 GLN HB3 H 2.3550 0.0000 2 164 16 16 GLN HG2 H 2.3340 0.0000 2 165 16 16 GLN HG3 H 2.2420 0.0000 2 166 16 16 GLN C C 178.7640 0.0000 1 167 16 16 GLN CA C 58.6400 0.0000 1 168 16 16 GLN CB C 29.7400 0.0000 1 169 16 16 GLN CG C 34.9100 0.0000 1 170 16 16 GLN N N 119.2620 0.0000 1 171 17 17 LYS H H 8.5340 0.0000 1 172 17 17 LYS HA H 4.0000 0.0000 1 173 17 17 LYS HB2 H 2.0100 0.0000 2 174 17 17 LYS HB3 H 2.0100 0.0000 2 175 17 17 LYS HG2 H 1.7230 0.0000 2 176 17 17 LYS HG3 H 1.4700 0.0000 2 177 17 17 LYS HD2 H 2.5630 0.0000 2 178 17 17 LYS HD3 H 2.5030 0.0000 2 179 17 17 LYS HE2 H 2.8750 0.0000 2 180 17 17 LYS HE3 H 2.8750 0.0000 2 181 17 17 LYS C C 178.7290 0.0000 1 182 17 17 LYS CA C 61.5500 0.0000 1 183 17 17 LYS CB C 32.1800 0.0000 1 184 17 17 LYS CG C 27.0000 0.0000 1 185 17 17 LYS CD C 37.6760 0.0000 1 186 17 17 LYS CE C 41.7200 0.0000 1 187 17 17 LYS N N 118.9330 0.0000 1 188 18 18 ASN H H 8.5430 0.0000 1 189 18 18 ASN HA H 4.5500 0.0000 1 190 18 18 ASN HB2 H 2.8000 0.0000 2 191 18 18 ASN HB3 H 2.9900 0.0000 2 192 18 18 ASN C C 178.7140 0.0000 1 193 18 18 ASN CA C 55.7600 0.0000 1 194 18 18 ASN CB C 37.6600 0.0000 1 195 18 18 ASN N N 117.7330 0.0000 1 196 19 19 GLU H H 8.0300 0.0000 1 197 19 19 GLU HA H 4.1730 0.0000 1 198 19 19 GLU HB2 H 2.0200 0.0000 2 199 19 19 GLU HB3 H 1.9000 0.0000 2 200 19 19 GLU HG2 H 2.1600 0.0000 2 201 19 19 GLU HG3 H 2.3600 0.0000 2 202 19 19 GLU C C 179.0430 0.0000 1 203 19 19 GLU CA C 59.5220 0.0000 1 204 19 19 GLU CB C 29.3500 0.0000 1 205 19 19 GLU CG C 36.7300 0.0000 1 206 19 19 GLU N N 123.4680 0.0000 1 207 20 20 PHE H H 8.3770 0.0000 1 208 20 20 PHE HA H 4.9100 0.0000 1 209 20 20 PHE HB2 H 3.4640 0.0000 2 210 20 20 PHE HB3 H 3.4640 0.0000 2 211 20 20 PHE HD1 H 7.2500 0.0000 3 212 20 20 PHE HE1 H 7.1870 0.0000 3 213 20 20 PHE C C 178.7130 0.0000 1 214 20 20 PHE CA C 59.7600 0.0000 1 215 20 20 PHE CB C 37.8900 0.0000 1 216 20 20 PHE CD1 C 130.8120 0.0000 1 217 20 20 PHE CE1 C 130.8200 0.0000 1 218 20 20 PHE N N 117.6000 0.0000 1 219 21 21 LYS H H 8.8840 0.0000 1 220 21 21 LYS HA H 4.0100 0.0000 1 221 21 21 LYS HB2 H 2.0500 0.0000 2 222 21 21 LYS HB3 H 1.7620 0.0000 2 223 21 21 LYS HG2 H 1.1740 0.0000 2 224 21 21 LYS HG3 H 1.1740 0.0000 2 225 21 21 LYS HD2 H 1.4720 0.0000 2 226 21 21 LYS HD3 H 0.4090 0.0000 2 227 21 21 LYS HE2 H 2.6400 0.0000 2 228 21 21 LYS HE3 H 2.7100 0.0000 2 229 21 21 LYS C C 177.0040 0.0000 1 230 21 21 LYS CA C 58.4500 0.0000 1 231 21 21 LYS CB C 31.6200 0.0000 1 232 21 21 LYS CG C 24.3000 0.0000 1 233 21 21 LYS CD C 26.9500 0.0000 1 234 21 21 LYS CE C 41.9500 0.0000 1 235 21 21 LYS N N 122.3870 0.0000 1 236 22 22 ALA H H 7.8820 0.0000 1 237 22 22 ALA HA H 4.2000 0.0000 1 238 22 22 ALA HB H 1.5700 0.0000 1 239 22 22 ALA C C 180.8020 0.0000 1 240 22 22 ALA CA C 54.9200 0.0000 1 241 22 22 ALA CB C 17.6200 0.0000 1 242 22 22 ALA N N 121.4210 0.0000 1 243 23 23 ALA H H 7.9690 0.0000 1 244 23 23 ALA HA H 4.0990 0.0000 1 245 23 23 ALA HB H 1.8700 0.0000 1 246 23 23 ALA C C 178.6260 0.0000 1 247 23 23 ALA CA C 55.0500 0.0000 1 248 23 23 ALA CB C 18.8400 0.0000 1 249 23 23 ALA N N 119.0950 0.0000 1 250 24 24 PHE H H 8.8360 0.0000 1 251 24 24 PHE HA H 3.4500 0.0000 1 252 24 24 PHE HB2 H 3.1830 0.0000 2 253 24 24 PHE HB3 H 2.8450 0.0000 2 254 24 24 PHE HD1 H 7.1630 0.0000 3 255 24 24 PHE HE1 H 7.5500 0.0000 3 256 24 24 PHE C C 176.1030 0.0000 1 257 24 24 PHE CA C 62.3700 0.0000 1 258 24 24 PHE CB C 39.8000 0.0000 1 259 24 24 PHE CD1 C 131.5700 0.0000 1 260 24 24 PHE CE1 C 130.4700 0.0000 1 261 24 24 PHE N N 121.0020 0.0000 1 262 25 25 ASP H H 8.6400 0.0000 1 263 25 25 ASP HA H 4.2520 0.0000 1 264 25 25 ASP HB2 H 2.7700 0.0000 2 265 25 25 ASP HB3 H 2.5000 0.0000 2 266 25 25 ASP C C 179.0710 0.0000 1 267 25 25 ASP CA C 56.8300 0.0000 1 268 25 25 ASP CB C 39.8800 0.0000 1 269 25 25 ASP N N 116.8390 0.0000 1 270 26 26 ILE H H 7.2810 0.0000 1 271 26 26 ILE HA H 3.7830 0.0000 1 272 26 26 ILE HB H 2.0370 0.0000 1 273 26 26 ILE HG12 H 1.2430 0.0000 2 274 26 26 ILE HG13 H 1.7360 0.0000 2 275 26 26 ILE HG2 H 0.8480 0.0000 1 276 26 26 ILE HD1 H 0.8400 0.0000 1 277 26 26 ILE C C 178.5600 0.0000 1 278 26 26 ILE CA C 62.7500 0.0000 1 279 26 26 ILE CB C 37.6200 0.0000 1 280 26 26 ILE CG1 C 28.7400 0.0000 1 281 26 26 ILE CG2 C 17.7400 0.0000 1 282 26 26 ILE CD1 C 13.0900 0.0000 1 283 26 26 ILE N N 119.3300 0.0000 1 284 27 27 PHE H H 8.0920 0.0000 1 285 27 27 PHE HA H 4.0100 0.0000 1 286 27 27 PHE HB2 H 3.1800 0.0000 2 287 27 27 PHE HB3 H 2.8200 0.0000 2 288 27 27 PHE HD1 H 7.2290 0.0000 3 289 27 27 PHE HE1 H 7.3200 0.0000 3 290 27 27 PHE HZ H 7.1700 0.0000 1 291 27 27 PHE C C 178.7540 0.0000 1 292 27 27 PHE CA C 60.1200 0.0000 1 293 27 27 PHE CB C 40.0000 0.0000 1 294 27 27 PHE CD1 C 131.6000 0.0000 1 295 27 27 PHE CE1 C 131.0500 0.0000 1 296 27 27 PHE CZ C 128.4000 0.0000 1 297 27 27 PHE N N 121.9550 0.0000 1 298 28 28 VAL H H 7.4960 0.0000 1 299 28 28 VAL HA H 4.0400 0.0000 1 300 28 28 VAL HB H 1.9830 0.0000 1 301 28 28 VAL HG1 H 0.0340 0.0000 1 302 28 28 VAL HG2 H 0.6280 0.0000 1 303 28 28 VAL C C 176.3850 0.0000 1 304 28 28 VAL CA C 61.1200 0.0000 1 305 28 28 VAL CB C 31.4100 0.0000 1 306 28 28 VAL CG1 C 21.6800 0.0000 1 307 28 28 VAL CG2 C 18.5300 0.0000 1 308 28 28 VAL N N 106.2330 0.0000 1 309 29 29 LEU H H 7.2550 0.0000 1 310 29 29 LEU HA H 4.0870 0.0000 1 311 29 29 LEU HB2 H 1.5810 0.0000 2 312 29 29 LEU HB3 H 1.7750 0.0000 2 313 29 29 LEU HG H 1.8100 0.0000 1 314 29 29 LEU HD1 H 0.9390 0.0000 2 315 29 29 LEU HD2 H 0.8780 0.0000 2 316 29 29 LEU C C 178.6420 0.0000 1 317 29 29 LEU CA C 57.2300 0.0000 1 318 29 29 LEU CB C 41.3400 0.0000 1 319 29 29 LEU CG C 26.5000 0.0000 1 320 29 29 LEU CD1 C 24.8300 0.0000 2 321 29 29 LEU CD2 C 24.2600 0.0000 2 322 29 29 LEU N N 125.6640 0.0000 1 323 30 30 GLY H H 8.8810 0.0000 1 324 30 30 GLY HA2 H 4.1000 0.0000 2 325 30 30 GLY HA3 H 3.7400 0.0000 2 326 30 30 GLY C C 174.1620 0.0000 1 327 30 30 GLY CA C 45.2450 0.0000 1 328 30 30 GLY N N 112.5670 0.0000 1 329 31 31 ALA H H 8.0280 0.0000 1 330 31 31 ALA HA H 4.4510 0.0000 1 331 31 31 ALA HB H 1.5090 0.0000 1 332 31 31 ALA C C 179.2370 0.0000 1 333 31 31 ALA CA C 51.9900 0.0000 1 334 31 31 ALA CB C 19.7600 0.0000 1 335 31 31 ALA N N 124.1750 0.0000 1 336 32 32 GLU H H 9.1440 0.0000 1 337 32 32 GLU HA H 4.0830 0.0000 1 338 32 32 GLU HB2 H 2.0460 0.0000 2 339 32 32 GLU HB3 H 2.0460 0.0000 2 340 32 32 GLU HG2 H 2.3300 0.0000 2 341 32 32 GLU HG3 H 2.3300 0.0000 2 342 32 32 GLU C C 177.3460 0.0000 1 343 32 32 GLU CA C 58.9200 0.0000 1 344 32 32 GLU CB C 29.7800 0.0000 1 345 32 32 GLU CG C 36.5000 0.0000 1 346 32 32 GLU N N 124.8180 0.0000 1 347 33 33 ASP H H 8.1720 0.0000 1 348 33 33 ASP HA H 4.7600 0.0000 1 349 33 33 ASP HB2 H 2.9300 0.0000 2 350 33 33 ASP HB3 H 2.6150 0.0000 2 351 33 33 ASP C C 177.8100 0.0000 1 352 33 33 ASP CA C 52.9400 0.0000 1 353 33 33 ASP CB C 41.2600 0.0000 1 354 33 33 ASP N N 115.9210 0.0000 1 355 34 34 GLY H H 7.6220 0.0000 1 356 34 34 GLY HA2 H 3.9800 0.0000 2 357 34 34 GLY HA3 H 3.9000 0.0000 2 358 34 34 GLY C C 172.8150 0.0000 1 359 34 34 GLY CA C 46.4500 0.0000 1 360 34 34 GLY N N 105.6730 0.0000 1 361 35 35 SER H H 7.6110 0.0000 1 362 35 35 SER HA H 4.9600 0.0000 1 363 35 35 SER HB2 H 3.4900 0.0000 2 364 35 35 SER HB3 H 3.6300 0.0000 2 365 35 35 SER C C 171.9190 0.0000 1 366 35 35 SER CA C 57.1700 0.0000 1 367 35 35 SER CB C 66.0000 0.0000 1 368 35 35 SER N N 113.3630 0.0000 1 369 36 36 ILE H H 8.8630 0.0000 1 370 36 36 ILE HA H 3.7900 0.0000 1 371 36 36 ILE HB H 1.9880 0.0000 1 372 36 36 ILE HG12 H 1.4500 0.0000 2 373 36 36 ILE HG13 H 0.2000 0.0000 2 374 36 36 ILE HG2 H 0.8330 0.0000 1 375 36 36 ILE HD1 H 0.2700 0.0000 1 376 36 36 ILE C C 175.0430 0.0000 1 377 36 36 ILE CA C 62.6000 0.0000 1 378 36 36 ILE CB C 39.4250 0.0000 1 379 36 36 ILE CG1 C 28.5000 0.0000 1 380 36 36 ILE CG2 C 18.0600 0.0000 1 381 36 36 ILE CD1 C 14.8000 0.0000 1 382 36 36 ILE N N 119.4570 0.0000 1 383 37 37 SER H H 9.5300 0.0000 1 384 37 37 SER HA H 5.1500 0.0000 1 385 37 37 SER HB2 H 4.2230 0.0000 2 386 37 37 SER HB3 H 4.5670 0.0000 2 387 37 37 SER C C 175.8310 0.0000 1 388 37 37 SER CA C 56.9200 0.0000 1 389 37 37 SER CB C 67.0500 0.0000 1 390 37 37 SER N N 126.3670 0.0000 1 391 38 38 THR H H 8.8690 0.0000 1 392 38 38 THR HA H 3.7140 0.0000 1 393 38 38 THR HB H 4.2320 0.0000 1 394 38 38 THR HG2 H 1.2980 0.0000 1 395 38 38 THR C C 177.1460 0.0000 1 396 38 38 THR CA C 66.4250 0.0000 1 397 38 38 THR CB C 68.0630 0.0000 1 398 38 38 THR CG2 C 22.6690 0.0000 1 399 38 38 THR N N 111.6760 0.0000 1 400 39 39 LYS H H 8.0300 0.0000 1 401 39 39 LYS HA H 4.0400 0.0000 1 402 39 39 LYS HB2 H 1.8400 0.0000 2 403 39 39 LYS HB3 H 1.7200 0.0000 2 404 39 39 LYS HG2 H 1.4710 0.0000 2 405 39 39 LYS HG3 H 1.3000 0.0000 2 406 39 39 LYS HE2 H 3.0040 0.0000 2 407 39 39 LYS HE3 H 3.0040 0.0000 2 408 39 39 LYS C C 178.8060 0.0000 1 409 39 39 LYS CA C 59.5130 0.0000 1 410 39 39 LYS CB C 32.1800 0.0000 1 411 39 39 LYS CG C 24.7100 0.0000 1 412 39 39 LYS CD C 29.2750 0.0000 1 413 39 39 LYS CE C 41.8070 0.0000 1 414 39 39 LYS N N 123.2980 0.0000 1 415 40 40 GLU H H 7.6840 0.0000 1 416 40 40 GLU HA H 4.1550 0.0000 1 417 40 40 GLU HB2 H 2.4950 0.0000 2 418 40 40 GLU HB3 H 2.3550 0.0000 2 419 40 40 GLU HG2 H 2.5940 0.0000 2 420 40 40 GLU HG3 H 2.3240 0.0000 2 421 40 40 GLU C C 178.7000 0.0000 1 422 40 40 GLU CA C 61.0000 0.0000 1 423 40 40 GLU CB C 30.0000 0.0000 1 424 40 40 GLU CG C 38.8000 0.0000 1 425 40 40 GLU N N 119.6630 0.0000 1 426 41 41 LEU H H 8.3400 0.0000 1 427 41 41 LEU HA H 4.2050 0.0000 1 428 41 41 LEU HB2 H 1.3200 0.0000 2 429 41 41 LEU HB3 H 1.6800 0.0000 2 430 41 41 LEU HG H 1.6800 0.0000 1 431 41 41 LEU HD1 H 0.6900 0.0000 1 432 41 41 LEU HD2 H 0.7670 0.0000 1 433 41 41 LEU C C 178.5460 0.0000 1 434 41 41 LEU CA C 57.7500 0.0000 1 435 41 41 LEU CB C 42.4500 0.0000 1 436 41 41 LEU CG C 26.8000 0.0000 1 437 41 41 LEU CD1 C 23.2500 0.0000 1 438 41 41 LEU CD2 C 26.7000 0.0000 1 439 41 41 LEU N N 119.1620 0.0000 1 440 42 42 GLY H H 8.4910 0.0000 1 441 42 42 GLY HA2 H 3.5000 0.0000 2 442 42 42 GLY HA3 H 3.9400 0.0000 2 443 42 42 GLY C C 174.9540 0.0000 1 444 42 42 GLY CA C 48.0200 0.0000 1 445 42 42 GLY N N 105.9500 0.0000 1 446 43 43 LYS H H 7.3210 0.0000 1 447 43 43 LYS HA H 3.9800 0.0000 1 448 43 43 LYS HB2 H 1.9900 0.0000 2 449 43 43 LYS HB3 H 1.9900 0.0000 2 450 43 43 LYS HG2 H 1.3600 0.0000 2 451 43 43 LYS HG3 H 1.6240 0.0000 2 452 43 43 LYS HD2 H 1.7610 0.0000 2 453 43 43 LYS HD3 H 1.7610 0.0000 2 454 43 43 LYS HE2 H 2.9700 0.0000 2 455 43 43 LYS HE3 H 2.9700 0.0000 2 456 43 43 LYS C C 179.4750 0.0000 1 457 43 43 LYS CA C 59.8930 0.0000 1 458 43 43 LYS CB C 32.2670 0.0000 1 459 43 43 LYS CG C 25.0550 0.0000 1 460 43 43 LYS CD C 29.3580 0.0000 1 461 43 43 LYS CE C 41.8530 0.0000 1 462 43 43 LYS N N 120.8460 0.0000 1 463 44 44 VAL H H 7.5840 0.0000 1 464 44 44 VAL HA H 3.6500 0.0000 1 465 44 44 VAL HB H 1.7800 0.0000 1 466 44 44 VAL HG1 H 0.5600 0.0000 1 467 44 44 VAL HG2 H 0.4100 0.0000 1 468 44 44 VAL C C 177.7150 0.0000 1 469 44 44 VAL CA C 66.1800 0.0000 1 470 44 44 VAL CB C 31.6600 0.0000 1 471 44 44 VAL CG1 C 20.8600 0.0000 1 472 44 44 VAL CG2 C 22.9100 0.0000 1 473 44 44 VAL N N 119.5210 0.0000 1 474 45 45 MET H H 8.4250 0.0000 1 475 45 45 MET HA H 4.1330 0.0000 1 476 45 45 MET HB2 H 1.5800 0.0000 2 477 45 45 MET HB3 H 1.5800 0.0000 2 478 45 45 MET HG2 H 2.4100 0.0000 1 479 45 45 MET HG3 H 2.4100 0.0000 1 480 45 45 MET HE H 1.7600 0.0000 1 481 45 45 MET C C 179.0900 0.0000 1 482 45 45 MET CA C 58.2660 0.0000 1 483 45 45 MET CB C 30.9700 0.0000 1 484 45 45 MET CG C 33.4000 0.0000 1 485 45 45 MET CE C 17.7700 0.0000 1 486 45 45 MET N N 116.9660 0.0000 1 487 46 46 ARG H H 8.1240 0.0000 1 488 46 46 ARG HA H 4.6330 0.0000 1 489 46 46 ARG HB2 H 1.8700 0.0000 2 490 46 46 ARG HB3 H 1.9400 0.0000 2 491 46 46 ARG HG2 H 1.7640 0.0000 2 492 46 46 ARG HG3 H 1.9190 0.0000 2 493 46 46 ARG HD2 H 3.1450 0.0000 2 494 46 46 ARG HD3 H 3.2900 0.0000 2 495 46 46 ARG C C 181.5380 0.0000 1 496 46 46 ARG CA C 59.2000 0.0000 1 497 46 46 ARG CB C 29.8500 0.0000 1 498 46 46 ARG CG C 28.7000 0.0000 1 499 46 46 ARG CD C 43.3000 0.0000 1 500 46 46 ARG N N 118.6600 0.0000 1 501 47 47 MET H H 7.8550 0.0000 1 502 47 47 MET HA H 4.1850 0.0000 1 503 47 47 MET HB2 H 2.3800 0.0000 2 504 47 47 MET HB3 H 2.2640 0.0000 2 505 47 47 MET HG2 H 2.7300 0.0000 2 506 47 47 MET HG3 H 2.6100 0.0000 2 507 47 47 MET HE H 2.0100 0.0000 1 508 47 47 MET C C 177.6770 0.0000 1 509 47 47 MET CA C 58.8600 0.0000 1 510 47 47 MET CB C 32.5500 0.0000 1 511 47 47 MET CG C 31.7200 0.0000 1 512 47 47 MET CE C 16.7500 0.0000 1 513 47 47 MET N N 122.4280 0.0000 1 514 48 48 LEU H H 7.5100 0.0000 1 515 48 48 LEU HA H 4.3900 0.0000 1 516 48 48 LEU HB2 H 1.9200 0.0000 2 517 48 48 LEU HB3 H 1.8560 0.0000 2 518 48 48 LEU HG H 1.8680 0.0000 1 519 48 48 LEU HD1 H 0.8400 0.0000 1 520 48 48 LEU HD2 H 0.8260 0.0000 1 521 48 48 LEU C C 177.2380 0.0000 1 522 48 48 LEU CA C 54.4400 0.0000 1 523 48 48 LEU CB C 41.5400 0.0000 1 524 48 48 LEU CG C 26.4000 0.0000 1 525 48 48 LEU CD1 C 26.0000 0.0000 1 526 48 48 LEU CD2 C 23.2000 0.0000 1 527 48 48 LEU N N 117.6600 0.0000 1 528 49 49 GLY H H 7.8510 0.0000 1 529 49 49 GLY HA2 H 4.1920 0.0000 2 530 49 49 GLY HA3 H 3.8080 0.0000 2 531 49 49 GLY C C 174.3890 0.0000 1 532 49 49 GLY CA C 45.7200 0.0000 1 533 49 49 GLY N N 107.4770 0.0000 1 534 50 50 GLN H H 8.0560 0.0000 1 535 50 50 GLN HA H 4.5040 0.0000 1 536 50 50 GLN HB2 H 2.1000 0.0000 2 537 50 50 GLN HB3 H 1.6200 0.0000 2 538 50 50 GLN HG2 H 2.1800 0.0000 1 539 50 50 GLN HG3 H 2.1800 0.0000 1 540 50 50 GLN C C 174.0790 0.0000 1 541 50 50 GLN CA C 53.8940 0.0000 1 542 50 50 GLN CB C 31.1300 0.0000 1 543 50 50 GLN CG C 33.6100 0.0000 1 544 50 50 GLN N N 118.2930 0.0000 1 545 51 51 ASN H H 8.6630 0.0000 1 546 51 51 ASN HA H 5.1550 0.0000 1 547 51 51 ASN HB2 H 2.7620 0.0000 2 548 51 51 ASN HB3 H 2.5160 0.0000 2 549 51 51 ASN CA C 51.0200 0.0000 1 550 51 51 ASN CB C 39.0700 0.0000 1 551 51 51 ASN N N 116.6160 0.0000 1 552 52 52 PRO HA H 4.7700 0.0000 1 553 52 52 PRO HB2 H 2.1460 0.0000 2 554 52 52 PRO HB3 H 1.8900 0.0000 2 555 52 52 PRO HG2 H 1.8600 0.0000 2 556 52 52 PRO HG3 H 1.7700 0.0000 2 557 52 52 PRO HD2 H 3.2550 0.0000 2 558 52 52 PRO HD3 H 3.5700 0.0000 2 559 52 52 PRO C C 177.0820 0.0000 1 560 52 52 PRO CA C 62.0800 0.0000 1 561 52 52 PRO CB C 32.0600 0.0000 1 562 52 52 PRO CG C 27.7400 0.0000 1 563 52 52 PRO CD C 49.7800 0.0000 1 564 53 53 THR H H 8.9430 0.0000 1 565 53 53 THR HA H 4.6150 0.0000 1 566 53 53 THR HB H 4.8050 0.0000 1 567 53 53 THR HG2 H 1.3780 0.0000 1 568 53 53 THR CA C 60.0200 0.0000 1 569 53 53 THR CB C 68.1600 0.0000 1 570 53 53 THR CG2 C 22.0300 0.0000 1 571 53 53 THR N N 114.0980 0.0000 1 572 54 54 PRO HA H 4.1660 0.0000 1 573 54 54 PRO HB2 H 2.4430 0.0000 2 574 54 54 PRO HB3 H 1.9230 0.0000 2 575 54 54 PRO HG2 H 2.2440 0.0000 2 576 54 54 PRO HG3 H 2.0150 0.0000 2 577 54 54 PRO HD2 H 3.9200 0.0000 2 578 54 54 PRO HD3 H 3.9200 0.0000 2 579 54 54 PRO C C 179.6270 0.0000 1 580 54 54 PRO CA C 66.1000 0.0000 1 581 54 54 PRO CB C 31.7600 0.0000 1 582 54 54 PRO CG C 28.2600 0.0000 1 583 54 54 PRO CD C 50.3350 0.0000 1 584 55 55 GLU H H 8.7600 0.0000 1 585 55 55 GLU HA H 4.0230 0.0000 1 586 55 55 GLU HB2 H 1.9400 0.0000 2 587 55 55 GLU HB3 H 2.0500 0.0000 2 588 55 55 GLU HG2 H 2.4420 0.0000 2 589 55 55 GLU HG3 H 2.2460 0.0000 2 590 55 55 GLU C C 179.4970 0.0000 1 591 55 55 GLU CA C 60.4130 0.0000 1 592 55 55 GLU CB C 28.7000 0.0000 1 593 55 55 GLU CG C 37.2500 0.0000 1 594 55 55 GLU N N 117.3450 0.0000 1 595 56 56 GLU H H 7.7980 0.0000 1 596 56 56 GLU HA H 3.9650 0.0000 1 597 56 56 GLU HB2 H 1.8000 0.0000 2 598 56 56 GLU HB3 H 2.3730 0.0000 2 599 56 56 GLU HG2 H 2.2400 0.0000 2 600 56 56 GLU HG3 H 2.3260 0.0000 2 601 56 56 GLU C C 179.7200 0.0000 1 602 56 56 GLU CA C 59.1670 0.0000 1 603 56 56 GLU CB C 30.0000 0.0000 1 604 56 56 GLU CG C 37.6600 0.0000 1 605 56 56 GLU N N 121.6090 0.0000 1 606 57 57 LEU H H 8.1270 0.0000 1 607 57 57 LEU HA H 4.0200 0.0000 1 608 57 57 LEU HB2 H 1.1150 0.0000 2 609 57 57 LEU HB3 H 2.1000 0.0000 2 610 57 57 LEU HG H 1.7000 0.0000 1 611 57 57 LEU HD1 H 0.8540 0.0000 1 612 57 57 LEU HD2 H 0.6900 0.0000 1 613 57 57 LEU C C 178.2850 0.0000 1 614 57 57 LEU CA C 57.6000 0.0000 1 615 57 57 LEU CB C 42.6300 0.0000 1 616 57 57 LEU CG C 27.0000 0.0000 1 617 57 57 LEU CD1 C 25.9000 0.0000 1 618 57 57 LEU CD2 C 23.7000 0.0000 1 619 57 57 LEU N N 118.4170 0.0000 1 620 58 58 GLN H H 7.9470 0.0000 1 621 58 58 GLN HA H 3.6960 0.0000 1 622 58 58 GLN HB2 H 2.1500 0.0000 2 623 58 58 GLN HB3 H 2.1500 0.0000 2 624 58 58 GLN HG2 H 2.4900 0.0000 2 625 58 58 GLN HG3 H 2.3770 0.0000 2 626 58 58 GLN C C 177.7900 0.0000 1 627 58 58 GLN CA C 58.1100 0.0000 1 628 58 58 GLN CB C 28.3800 0.0000 1 629 58 58 GLN CG C 33.5000 0.0000 1 630 58 58 GLN N N 117.9870 0.0000 1 631 59 59 GLU H H 7.8990 0.0000 1 632 59 59 GLU HA H 4.0450 0.0000 1 633 59 59 GLU HB2 H 2.1850 0.0000 2 634 59 59 GLU HB3 H 2.0570 0.0000 2 635 59 59 GLU HG2 H 2.4400 0.0000 2 636 59 59 GLU HG3 H 2.2400 0.0000 2 637 59 59 GLU C C 178.7950 0.0000 1 638 59 59 GLU CA C 59.5080 0.0000 1 639 59 59 GLU CB C 29.6970 0.0000 1 640 59 59 GLU CG C 36.5000 0.0000 1 641 59 59 GLU N N 119.2190 0.0000 1 642 60 60 MET H H 7.7500 0.0000 1 643 60 60 MET HA H 4.0050 0.0000 1 644 60 60 MET HB2 H 1.9530 0.0000 1 645 60 60 MET HB3 H 2.2700 0.0000 1 646 60 60 MET HG2 H 2.7780 0.0000 1 647 60 60 MET HG3 H 2.7780 0.0000 1 648 60 60 MET HE H 1.7970 0.0000 1 649 60 60 MET C C 178.4690 0.0000 1 650 60 60 MET CA C 59.4320 0.0000 1 651 60 60 MET CB C 33.7800 0.0000 1 652 60 60 MET CG C 32.9000 0.0000 1 653 60 60 MET CE C 17.2500 0.0000 1 654 60 60 MET N N 117.7020 0.0000 1 655 61 61 ILE H H 7.4170 0.0000 1 656 61 61 ILE HA H 3.5000 0.0000 1 657 61 61 ILE HB H 2.0220 0.0000 1 658 61 61 ILE HG12 H 1.5530 0.0000 2 659 61 61 ILE HG13 H 1.1450 0.0000 2 660 61 61 ILE HG2 H 0.7090 0.0000 1 661 61 61 ILE HD1 H 0.6760 0.0000 1 662 61 61 ILE C C 177.8240 0.0000 1 663 61 61 ILE CA C 63.8400 0.0000 1 664 61 61 ILE CB C 37.0000 0.0000 1 665 61 61 ILE CG1 C 28.5900 0.0000 1 666 61 61 ILE CG2 C 15.7900 0.0000 1 667 61 61 ILE CD1 C 12.1500 0.0000 1 668 61 61 ILE N N 118.1710 0.0000 1 669 62 62 ASP H H 8.7380 0.0000 1 670 62 62 ASP HA H 4.3200 0.0000 1 671 62 62 ASP HB2 H 2.7800 0.0000 2 672 62 62 ASP HB3 H 2.6700 0.0000 2 673 62 62 ASP C C 178.5200 0.0000 1 674 62 62 ASP CA C 57.3900 0.0000 1 675 62 62 ASP CB C 40.3900 0.0000 1 676 62 62 ASP N N 119.3710 0.0000 1 677 63 63 GLU H H 7.5800 0.0000 1 678 63 63 GLU HA H 4.0300 0.0000 1 679 63 63 GLU HB2 H 2.2130 0.0000 2 680 63 63 GLU HB3 H 2.0270 0.0000 2 681 63 63 GLU HG2 H 2.4720 0.0000 2 682 63 63 GLU HG3 H 2.2780 0.0000 2 683 63 63 GLU C C 177.6810 0.0000 1 684 63 63 GLU CA C 58.8930 0.0000 1 685 63 63 GLU CB C 30.5280 0.0000 1 686 63 63 GLU CG C 36.6330 0.0000 1 687 63 63 GLU N N 116.1560 0.0000 1 688 64 64 VAL H H 7.2190 0.0000 1 689 64 64 VAL HA H 4.4900 0.0000 1 690 64 64 VAL HB H 2.3900 0.0000 1 691 64 64 VAL HG1 H 0.7500 0.0000 2 692 64 64 VAL HG2 H 0.9240 0.0000 2 693 64 64 VAL C C 175.6370 0.0000 1 694 64 64 VAL CA C 60.5500 0.0000 1 695 64 64 VAL CB C 32.6500 0.0000 1 696 64 64 VAL CG1 C 21.9600 0.0000 2 697 64 64 VAL CG2 C 20.2000 0.0000 2 698 64 64 VAL N N 108.3550 0.0000 1 699 65 65 ASP H H 7.6370 0.0000 1 700 65 65 ASP HA H 4.5880 0.0000 1 701 65 65 ASP HB2 H 2.7800 0.0000 2 702 65 65 ASP HB3 H 2.5340 0.0000 2 703 65 65 ASP C C 176.8040 0.0000 1 704 65 65 ASP CA C 53.4000 0.0000 1 705 65 65 ASP CB C 40.8400 0.0000 1 706 65 65 ASP N N 121.9330 0.0000 1 707 66 66 GLU H H 8.3800 0.0000 1 708 66 66 GLU HA H 4.2120 0.0000 1 709 66 66 GLU HB2 H 2.1960 0.0000 2 710 66 66 GLU HB3 H 2.0760 0.0000 2 711 66 66 GLU HG2 H 2.3900 0.0000 2 712 66 66 GLU HG3 H 2.3100 0.0000 2 713 66 66 GLU C C 177.1190 0.0000 1 714 66 66 GLU CA C 58.2400 0.0000 1 715 66 66 GLU CB C 30.9500 0.0000 1 716 66 66 GLU CG C 36.1500 0.0000 1 717 66 66 GLU N N 128.1700 0.0000 1 718 67 67 ASP H H 8.0190 0.0000 1 719 67 67 ASP HA H 4.7280 0.0000 1 720 67 67 ASP HB2 H 2.7420 0.0000 2 721 67 67 ASP HB3 H 3.1350 0.0000 2 722 67 67 ASP C C 177.6590 0.0000 1 723 67 67 ASP CA C 52.4680 0.0000 1 724 67 67 ASP CB C 40.2930 0.0000 1 725 67 67 ASP N N 114.7290 0.0000 1 726 68 68 GLY H H 7.7440 0.0000 1 727 68 68 GLY HA2 H 3.9060 0.0000 2 728 68 68 GLY HA3 H 3.7900 0.0000 2 729 68 68 GLY C C 175.2880 0.0000 1 730 68 68 GLY CA C 46.9800 0.0000 1 731 68 68 GLY N N 108.9860 0.0000 1 732 69 69 SER H H 8.5200 0.0000 1 733 69 69 SER HA H 4.2300 0.0000 1 734 69 69 SER HB2 H 4.2300 0.0000 2 735 69 69 SER HB3 H 4.0150 0.0000 2 736 69 69 SER C C 175.9640 0.0000 1 737 69 69 SER CA C 60.0600 0.0000 1 738 69 69 SER CB C 64.6300 0.0000 1 739 69 69 SER N N 116.8000 0.0000 1 740 70 70 GLY H H 10.7900 0.0000 1 741 70 70 GLY HA2 H 3.5100 0.0000 2 742 70 70 GLY HA3 H 4.2400 0.0000 2 743 70 70 GLY C C 172.5130 0.0000 1 744 70 70 GLY CA C 45.4800 0.0000 1 745 70 70 GLY N N 116.3950 0.0000 1 746 71 71 THR H H 7.6260 0.0000 1 747 71 71 THR HA H 4.9680 0.0000 1 748 71 71 THR HB H 3.8940 0.0000 1 749 71 71 THR HG2 H 1.0620 0.0000 1 750 71 71 THR C C 173.3440 0.0000 1 751 71 71 THR CA C 58.1000 0.0000 1 752 71 71 THR CB C 73.6000 0.0000 1 753 71 71 THR CG2 C 22.4550 0.0000 1 754 71 71 THR N N 107.4040 0.0000 1 755 72 72 VAL H H 9.7600 0.0000 1 756 72 72 VAL HA H 5.0400 0.0000 1 757 72 72 VAL HB H 2.2400 0.0000 1 758 72 72 VAL HG1 H 1.2400 0.0000 1 759 72 72 VAL HG2 H 0.9400 0.0000 1 760 72 72 VAL C C 175.2760 0.0000 1 761 72 72 VAL CA C 61.5300 0.0000 1 762 72 72 VAL CB C 33.7900 0.0000 1 763 72 72 VAL CG1 C 21.5800 0.0000 1 764 72 72 VAL CG2 C 23.3700 0.0000 1 765 72 72 VAL N N 127.2080 0.0000 1 766 73 73 ASP H H 8.8470 0.0000 1 767 73 73 ASP HA H 5.1000 0.0000 1 768 73 73 ASP HB2 H 2.6600 0.0000 2 769 73 73 ASP HB3 H 3.2400 0.0000 2 770 73 73 ASP C C 175.9100 0.0000 1 771 73 73 ASP CA C 52.3300 0.0000 1 772 73 73 ASP CB C 41.6000 0.0000 1 773 73 73 ASP N N 129.0620 0.0000 1 774 74 74 PHE H H 8.5580 0.0000 1 775 74 74 PHE HA H 3.3440 0.0000 1 776 74 74 PHE HB2 H 2.1800 0.0000 2 777 74 74 PHE HB3 H 2.4800 0.0000 2 778 74 74 PHE HD1 H 6.7300 0.0000 3 779 74 74 PHE HE1 H 7.1800 0.0000 3 780 74 74 PHE HZ H 7.4900 0.0000 1 781 74 74 PHE C C 176.1160 0.0000 1 782 74 74 PHE CA C 61.2300 0.0000 1 783 74 74 PHE CB C 38.4000 0.0000 1 784 74 74 PHE CD1 C 132.1100 0.0000 1 785 74 74 PHE CE1 C 130.2900 0.0000 1 786 74 74 PHE CZ C 129.5600 0.0000 1 787 74 74 PHE N N 118.2450 0.0000 1 788 75 75 ASP H H 7.6760 0.0000 1 789 75 75 ASP HA H 3.9800 0.0000 1 790 75 75 ASP HB2 H 2.6900 0.0000 2 791 75 75 ASP HB3 H 2.5200 0.0000 2 792 75 75 ASP C C 179.5910 0.0000 1 793 75 75 ASP CA C 57.8200 0.0000 1 794 75 75 ASP CB C 40.2000 0.0000 1 795 75 75 ASP N N 117.6820 0.0000 1 796 76 76 GLU H H 8.2920 0.0000 1 797 76 76 GLU HA H 3.9900 0.0000 1 798 76 76 GLU HB2 H 2.4500 0.0000 2 799 76 76 GLU HB3 H 2.0300 0.0000 2 800 76 76 GLU HG2 H 2.8700 0.0000 2 801 76 76 GLU HG3 H 2.4550 0.0000 2 802 76 76 GLU C C 178.4990 0.0000 1 803 76 76 GLU CA C 58.2200 0.0000 1 804 76 76 GLU CB C 30.0000 0.0000 1 805 76 76 GLU CG C 36.7400 0.0000 1 806 76 76 GLU N N 120.3560 0.0000 1 807 77 77 PHE H H 8.9290 0.0000 1 808 77 77 PHE HA H 3.8800 0.0000 1 809 77 77 PHE HB2 H 3.3110 0.0000 2 810 77 77 PHE HB3 H 3.0800 0.0000 2 811 77 77 PHE HD1 H 6.9650 0.0000 3 812 77 77 PHE HE1 H 7.3390 0.0000 3 813 77 77 PHE HZ H 7.2600 0.0000 1 814 77 77 PHE C C 177.1480 0.0000 1 815 77 77 PHE CA C 60.7500 0.0000 1 816 77 77 PHE CB C 39.7900 0.0000 1 817 77 77 PHE CD1 C 131.7560 0.0000 1 818 77 77 PHE CE1 C 131.4980 0.0000 1 819 77 77 PHE CZ C 129.4100 0.0000 1 820 77 77 PHE N N 123.3480 0.0000 1 821 78 78 LEU H H 8.1450 0.0000 1 822 78 78 LEU HA H 3.2950 0.0000 1 823 78 78 LEU HB2 H 1.0630 0.0000 2 824 78 78 LEU HB3 H 1.6700 0.0000 2 825 78 78 LEU HG H 1.0360 0.0000 1 826 78 78 LEU HD1 H 0.5850 0.0000 1 827 78 78 LEU HD2 H 0.6550 0.0000 1 828 78 78 LEU C C 178.6890 0.0000 1 829 78 78 LEU CA C 57.9000 0.0000 1 830 78 78 LEU CB C 41.4300 0.0000 1 831 78 78 LEU CG C 25.7500 0.0000 1 832 78 78 LEU CD1 C 25.8000 0.0000 1 833 78 78 LEU CD2 C 24.3000 0.0000 1 834 78 78 LEU N N 119.2320 0.0000 1 835 79 79 VAL H H 7.1540 0.0000 1 836 79 79 VAL HA H 3.2300 0.0000 1 837 79 79 VAL HB H 2.1400 0.0000 1 838 79 79 VAL HG1 H 0.6520 0.0000 1 839 79 79 VAL HG2 H 0.9700 0.0000 1 840 79 79 VAL C C 177.4530 0.0000 1 841 79 79 VAL CA C 66.7100 0.0000 1 842 79 79 VAL CB C 31.1800 0.0000 1 843 79 79 VAL CG1 C 21.6900 0.0000 1 844 79 79 VAL CG2 C 23.4300 0.0000 1 845 79 79 VAL N N 117.9470 0.0000 1 846 80 80 MET H H 7.8050 0.0000 1 847 80 80 MET HA H 3.5400 0.0000 1 848 80 80 MET HB2 H 1.9620 0.0000 2 849 80 80 MET HB3 H 1.8160 0.0000 2 850 80 80 MET HG2 H 2.1000 0.0000 2 851 80 80 MET HG3 H 2.4750 0.0000 2 852 80 80 MET HE H 1.4940 0.0000 1 853 80 80 MET C C 178.7640 0.0000 1 854 80 80 MET CA C 59.1600 0.0000 1 855 80 80 MET CB C 32.6900 0.0000 1 856 80 80 MET CG C 31.1500 0.0000 1 857 80 80 MET CE C 17.3350 0.0000 1 858 80 80 MET N N 119.7890 0.0000 1 859 81 81 MET H H 7.9730 0.0000 1 860 81 81 MET HA H 3.9900 0.0000 1 861 81 81 MET HB2 H 1.0100 0.0000 2 862 81 81 MET HB3 H 1.3700 0.0000 2 863 81 81 MET HG2 H 1.0700 0.0000 2 864 81 81 MET HG3 H 1.4200 0.0000 2 865 81 81 MET HE H 1.5320 0.0000 1 866 81 81 MET C C 179.3310 0.0000 1 867 81 81 MET CA C 56.2400 0.0000 1 868 81 81 MET CB C 31.5500 0.0000 1 869 81 81 MET CG C 31.6000 0.0000 1 870 81 81 MET CE C 18.1780 0.0000 1 871 81 81 MET N N 117.4380 0.0000 1 872 82 82 VAL H H 8.1850 0.0000 1 873 82 82 VAL HA H 3.8800 0.0000 1 874 82 82 VAL HB H 2.1500 0.0000 1 875 82 82 VAL HG1 H 0.9600 0.0000 1 876 82 82 VAL HG2 H 1.0600 0.0000 1 877 82 82 VAL C C 179.0680 0.0000 1 878 82 82 VAL CA C 65.9300 0.0000 1 879 82 82 VAL CB C 31.7000 0.0000 1 880 82 82 VAL CG1 C 21.8000 0.0000 1 881 82 82 VAL CG2 C 22.4000 0.0000 1 882 82 82 VAL N N 118.3230 0.0000 1 883 83 83 ARG H H 8.2650 0.0000 1 884 83 83 ARG HA H 3.8250 0.0000 1 885 83 83 ARG HB2 H 1.5500 0.0000 2 886 83 83 ARG HB3 H 1.6700 0.0000 2 887 83 83 ARG HG2 H 1.0260 0.0000 2 888 83 83 ARG HG3 H 1.4230 0.0000 2 889 83 83 ARG HD2 H 2.7100 0.0000 2 890 83 83 ARG HD3 H 2.7100 0.0000 2 891 83 83 ARG C C 178.1130 0.0000 1 892 83 83 ARG CA C 59.2400 0.0000 1 893 83 83 ARG CB C 30.1000 0.0000 1 894 83 83 ARG CG C 27.6400 0.0000 1 895 83 83 ARG CD C 43.5900 0.0000 1 896 83 83 ARG N N 120.3750 0.0000 1 897 84 84 SER H H 7.6730 0.0000 1 898 84 84 SER HA H 4.3470 0.0000 1 899 84 84 SER HB2 H 3.9700 0.0000 1 900 84 84 SER HB3 H 3.9700 0.0000 1 901 84 84 SER C C 175.7040 0.0000 1 902 84 84 SER CA C 60.2600 0.0000 1 903 84 84 SER CB C 63.5000 0.0000 1 904 84 84 SER N N 113.7260 0.0000 1 905 85 85 MET H H 7.8570 0.0000 1 906 85 85 MET HA H 4.3500 0.0000 1 907 85 85 MET HB2 H 2.1300 0.0000 2 908 85 85 MET HB3 H 2.2360 0.0000 2 909 85 85 MET HG2 H 2.6200 0.0000 2 910 85 85 MET HG3 H 2.8200 0.0000 2 911 85 85 MET HE H 2.1100 0.0000 1 912 85 85 MET C C 176.9630 0.0000 1 913 85 85 MET CA C 57.3400 0.0000 1 914 85 85 MET CB C 33.8340 0.0000 1 915 85 85 MET CG C 32.2500 0.0000 1 916 85 85 MET CE C 16.8500 0.0000 1 917 85 85 MET N N 120.5010 0.0000 1 918 86 86 LYS H H 7.8940 0.0000 1 919 86 86 LYS HA H 4.3700 0.0000 1 920 86 86 LYS HB2 H 1.8820 0.0000 2 921 86 86 LYS HB3 H 1.9430 0.0000 2 922 86 86 LYS C C 176.5820 0.0000 1 923 86 86 LYS CA C 56.7970 0.0000 1 924 86 86 LYS CB C 32.9210 0.0000 1 925 86 86 LYS CG C 24.7660 0.0000 1 926 86 86 LYS CD C 28.9060 0.0000 1 927 86 86 LYS N N 119.5370 0.0000 1 928 87 87 ASP H H 8.2560 0.0000 1 929 87 87 ASP HA H 4.6350 0.0000 1 930 87 87 ASP HB2 H 2.7670 0.0000 2 931 87 87 ASP HB3 H 2.7670 0.0000 2 932 87 87 ASP C C 176.4810 0.0000 1 933 87 87 ASP CA C 54.7000 0.0000 1 934 87 87 ASP CB C 41.2000 0.0000 1 935 87 87 ASP N N 121.4910 0.0000 1 936 88 88 ASP H H 8.3260 0.0000 1 937 88 88 ASP HA H 4.6750 0.0000 1 938 88 88 ASP HB2 H 2.7400 0.0000 2 939 88 88 ASP HB3 H 2.7400 0.0000 2 940 88 88 ASP C C 177.0780 0.0000 1 941 88 88 ASP CA C 54.4400 0.0000 1 942 88 88 ASP CB C 41.2200 0.0000 1 943 88 88 ASP N N 122.1820 0.0000 1 944 89 89 SER H H 8.3210 0.0000 1 945 89 89 SER HA H 4.3500 0.0000 1 946 89 89 SER HB2 H 3.9560 0.0000 2 947 89 89 SER HB3 H 3.9680 0.0000 2 948 89 89 SER C C 175.1600 0.0000 1 949 89 89 SER CA C 59.5200 0.0000 1 950 89 89 SER CB C 63.5100 0.0000 1 951 89 89 SER N N 116.2090 0.0000 1 952 90 90 LYS H H 8.1970 0.0000 1 953 90 90 LYS HA H 4.3350 0.0000 1 954 90 90 LYS HB2 H 1.8600 0.0000 2 955 90 90 LYS HB3 H 1.9380 0.0000 2 956 90 90 LYS HG2 H 1.4900 0.0000 2 957 90 90 LYS HG3 H 1.4900 0.0000 2 958 90 90 LYS HD2 H 1.6840 0.0000 2 959 90 90 LYS HD3 H 1.6840 0.0000 2 960 90 90 LYS HE2 H 2.9900 0.0000 2 961 90 90 LYS HE3 H 2.9900 0.0000 2 962 90 90 LYS C C 177.2370 0.0000 1 963 90 90 LYS CA C 56.4600 0.0000 1 964 90 90 LYS CB C 32.9000 0.0000 1 965 90 90 LYS CG C 24.7630 0.0000 1 966 90 90 LYS CD C 28.8800 0.0000 1 967 90 90 LYS CE C 41.8770 0.0000 1 968 90 90 LYS N N 121.3690 0.0000 1 969 136 91 GLY H H 8.2400 0.0000 1 970 136 91 GLY HA2 H 3.9230 0.0000 2 971 136 91 GLY HA3 H 3.9230 0.0000 2 972 136 91 GLY C C 174.3820 0.0000 1 973 136 91 GLY CA C 45.4600 0.0000 1 974 136 91 GLY N N 108.9270 0.0000 1 975 137 92 LYS H H 8.0740 0.0000 1 976 137 92 LYS HA H 4.1680 0.0000 1 977 137 92 LYS HB2 H 1.6110 0.0000 2 978 137 92 LYS HB3 H 1.6110 0.0000 2 979 137 92 LYS HG2 H 1.2400 0.0000 2 980 137 92 LYS HG3 H 1.1800 0.0000 2 981 137 92 LYS HD2 H 1.5800 0.0000 2 982 137 92 LYS HD3 H 1.5800 0.0000 2 983 137 92 LYS HE2 H 2.9150 0.0000 2 984 137 92 LYS HE3 H 2.9150 0.0000 2 985 137 92 LYS C C 176.4490 0.0000 1 986 137 92 LYS CA C 56.6800 0.0000 1 987 137 92 LYS CB C 32.7800 0.0000 1 988 137 92 LYS CG C 24.6000 0.0000 1 989 137 92 LYS CD C 28.9100 0.0000 1 990 137 92 LYS CE C 41.8600 0.0000 1 991 137 92 LYS N N 120.5390 0.0000 1 992 138 93 PHE H H 8.1290 0.0000 1 993 138 93 PHE HA H 4.6480 0.0000 1 994 138 93 PHE HB2 H 3.2080 0.0000 2 995 138 93 PHE HB3 H 2.9770 0.0000 2 996 138 93 PHE HD1 H 7.2530 0.0000 1 997 138 93 PHE HD2 H 7.2600 0.0000 1 998 138 93 PHE C C 175.5020 0.0000 1 999 138 93 PHE CA C 57.2300 0.0000 1 1000 138 93 PHE CB C 39.4200 0.0000 1 1001 138 93 PHE CD1 C 131.9360 0.0000 1 1002 138 93 PHE CD2 C 131.9360 0.0000 1 1003 138 93 PHE N N 119.3060 0.0000 1 1004 139 94 LYS H H 8.2350 0.0000 1 1005 139 94 LYS HA H 4.2600 0.0000 1 1006 139 94 LYS HB2 H 1.7970 0.0000 2 1007 139 94 LYS HB3 H 1.7300 0.0000 2 1008 139 94 LYS HG2 H 1.4000 0.0000 2 1009 139 94 LYS HG3 H 1.4000 0.0000 2 1010 139 94 LYS HD2 H 1.7150 0.0000 2 1011 139 94 LYS HE2 H 2.9800 0.0000 2 1012 139 94 LYS C C 175.9990 0.0000 1 1013 139 94 LYS CA C 56.4000 0.0000 1 1014 139 94 LYS CB C 32.9300 0.0000 1 1015 139 94 LYS CG C 24.8000 0.0000 1 1016 139 94 LYS CD C 28.9690 0.0000 1 1017 139 94 LYS CE C 41.9900 0.0000 1 1018 139 94 LYS N N 122.4520 0.0000 1 1019 140 95 ARG H H 8.2490 0.0000 1 1020 140 95 ARG HA H 4.6100 0.0000 1 1021 140 95 ARG HB2 H 1.8720 0.0000 2 1022 140 95 ARG HB3 H 1.7650 0.0000 2 1023 140 95 ARG HG2 H 1.6900 0.0000 2 1024 140 95 ARG HG3 H 1.6900 0.0000 2 1025 140 95 ARG HD2 H 3.2100 0.0000 2 1026 140 95 ARG HD3 H 3.2100 0.0000 2 1027 140 95 ARG CA C 53.9800 0.0000 1 1028 140 95 ARG CB C 30.2670 0.0000 1 1029 140 95 ARG CG C 27.0000 0.0000 1 1030 140 95 ARG CD C 43.3000 0.0000 1 1031 140 95 ARG N N 122.5610 0.0000 1 1032 141 96 PRO HA H 4.4700 0.0000 1 1033 141 96 PRO HB2 H 1.9560 0.0000 2 1034 141 96 PRO HB3 H 2.3000 0.0000 2 1035 141 96 PRO HG2 H 2.0300 0.0000 2 1036 141 96 PRO HG3 H 2.0300 0.0000 2 1037 141 96 PRO HD2 H 3.7000 0.0000 2 1038 141 96 PRO HD3 H 3.8200 0.0000 2 1039 141 96 PRO C C 177.0420 0.0000 1 1040 141 96 PRO CA C 63.5950 0.0000 1 1041 141 96 PRO CB C 32.0000 0.0000 1 1042 141 96 PRO CG C 27.4550 0.0000 1 1043 141 96 PRO CD C 50.6700 0.0000 1 1044 142 97 THR H H 8.0670 0.0000 1 1045 142 97 THR HA H 4.2880 0.0000 1 1046 142 97 THR HB H 4.2140 0.0000 1 1047 142 97 THR HG2 H 1.2000 0.0000 1 1048 142 97 THR C C 174.5600 0.0000 1 1049 142 97 THR CA C 61.9000 0.0000 1 1050 142 97 THR CB C 69.6300 0.0000 1 1051 142 97 THR CG2 C 21.7410 0.0000 1 1052 142 97 THR N N 113.7570 0.0000 1 1053 143 98 LEU H H 8.1950 0.0000 1 1054 143 98 LEU HA H 4.3450 0.0000 1 1055 143 98 LEU HB2 H 1.6100 0.0000 2 1056 143 98 LEU HB3 H 1.6100 0.0000 2 1057 143 98 LEU HG H 1.5900 0.0000 1 1058 143 98 LEU HD1 H 0.8800 0.0000 2 1059 143 98 LEU HD2 H 0.8420 0.0000 2 1060 143 98 LEU C C 177.0640 0.0000 1 1061 143 98 LEU CA C 55.2000 0.0000 1 1062 143 98 LEU CB C 42.2700 0.0000 1 1063 143 98 LEU CG C 27.3300 0.0000 1 1064 143 98 LEU CD1 C 25.1000 0.0000 2 1065 143 98 LEU CD2 C 23.7000 0.0000 2 1066 143 98 LEU N N 123.8670 0.0000 1 1067 144 99 ARG H H 8.2740 0.0000 1 1068 144 99 ARG HA H 4.2300 0.0000 1 1069 144 99 ARG HB3 H 1.7000 0.0000 2 1070 144 99 ARG CA C 56.1610 0.0000 1 1071 144 99 ARG CB C 30.7350 0.0000 1 1072 144 99 ARG N N 121.4730 0.0000 1 1073 145 100 ARG HA H 4.2570 0.0000 1 1074 145 100 ARG HB2 H 1.8450 0.0000 1 1075 145 100 ARG HB3 H 1.8450 0.0000 1 1076 145 100 ARG HG2 H 1.6350 0.0000 1 1077 145 100 ARG HG3 H 1.6350 0.0000 1 1078 145 100 ARG HD2 H 3.1870 0.0000 1 1079 145 100 ARG HD3 H 3.1870 0.0000 1 1080 145 100 ARG C C 176.2320 0.0000 1 1081 145 100 ARG CA C 56.5760 0.0000 1 1082 145 100 ARG CB C 30.7800 0.0000 1 1083 145 100 ARG CG C 27.3000 0.0000 1 1084 145 100 ARG CD C 43.3170 0.0000 1 1085 146 101 VAL H H 8.0730 0.0000 1 1086 146 101 VAL HA H 4.1300 0.0000 1 1087 146 101 VAL HB H 2.0300 0.0000 1 1088 146 101 VAL HG1 H 0.8680 0.0000 1 1089 146 101 VAL HG2 H 0.9020 0.0000 1 1090 146 101 VAL C C 175.1180 0.0000 1 1091 146 101 VAL CA C 62.0500 0.0000 1 1092 146 101 VAL CB C 32.5000 0.0000 1 1093 146 101 VAL CG1 C 21.5300 0.0000 1 1094 146 101 VAL CG2 C 21.0570 0.0000 1 1095 146 101 VAL N N 120.5320 0.0000 1 1096 147 102 ARG H H 8.2270 0.0000 1 1097 147 102 ARG HA H 4.4230 0.0000 1 1098 147 102 ARG HB2 H 1.8380 0.0000 2 1099 147 102 ARG HB3 H 1.7500 0.0000 2 1100 147 102 ARG HG2 H 1.5980 0.0000 1 1101 147 102 ARG HG3 H 1.5980 0.0000 1 1102 147 102 ARG HD2 H 3.1800 0.0000 2 1103 147 102 ARG HD3 H 3.1800 0.0000 2 1104 147 102 ARG C C 175.5880 0.0000 1 1105 147 102 ARG CA C 55.7500 0.0000 1 1106 147 102 ARG CB C 31.4670 0.0000 1 1107 147 102 ARG CG C 27.2290 0.0000 1 1108 147 102 ARG CD C 43.2900 0.0000 1 1109 147 102 ARG N N 124.3700 0.0000 1 1110 148 103 ILE H H 8.0620 0.0000 1 1111 148 103 ILE HA H 4.2700 0.0000 1 1112 148 103 ILE HB H 1.8000 0.0000 1 1113 148 103 ILE HG12 H 1.1400 0.0000 2 1114 148 103 ILE HG13 H 1.5200 0.0000 2 1115 148 103 ILE HG2 H 0.9100 0.0000 1 1116 148 103 ILE HD1 H 0.8200 0.0000 1 1117 148 103 ILE C C 174.9520 0.0000 1 1118 148 103 ILE CA C 60.1000 0.0000 1 1119 148 103 ILE CB C 39.8800 0.0000 1 1120 148 103 ILE CG1 C 27.7500 0.0000 1 1121 148 103 ILE CG2 C 17.4700 0.0000 1 1122 148 103 ILE CD1 C 13.6000 0.0000 1 1123 148 103 ILE N N 120.7870 0.0000 1 1124 149 104 SER H H 8.2330 0.0000 1 1125 149 104 SER HA H 4.5800 0.0000 1 1126 149 104 SER HB2 H 4.1710 0.0000 2 1127 149 104 SER HB3 H 3.9720 0.0000 2 1128 149 104 SER C C 174.9500 0.0000 1 1129 149 104 SER CA C 57.0100 0.0000 1 1130 149 104 SER CB C 64.0000 0.0000 1 1131 149 104 SER N N 120.4260 0.0000 1 1132 150 105 ALA H H 8.7290 0.0000 1 1133 150 105 ALA HA H 4.0100 0.0000 1 1134 150 105 ALA HB H 1.5000 0.0000 1 1135 150 105 ALA C C 179.0440 0.0000 1 1136 150 105 ALA CA C 55.8000 0.0000 1 1137 150 105 ALA CB C 18.6200 0.0000 1 1138 150 105 ALA N N 127.9350 0.0000 1 1139 151 106 ASP H H 8.4600 0.0000 1 1140 151 106 ASP HA H 4.3530 0.0000 1 1141 151 106 ASP HB2 H 2.6360 0.0000 2 1142 151 106 ASP HB3 H 2.6360 0.0000 2 1143 151 106 ASP C C 178.4540 0.0000 1 1144 151 106 ASP CA C 57.2890 0.0000 1 1145 151 106 ASP CB C 40.7500 0.0000 1 1146 151 106 ASP N N 116.2750 0.0000 1 1147 152 107 ALA H H 7.8180 0.0000 1 1148 152 107 ALA HA H 4.1300 0.0000 1 1149 152 107 ALA HB H 1.5200 0.0000 1 1150 152 107 ALA C C 179.8610 0.0000 1 1151 152 107 ALA CA C 54.7880 0.0000 1 1152 152 107 ALA CB C 18.3600 0.0000 1 1153 152 107 ALA N N 122.6540 0.0000 1 1154 153 108 MET H H 8.2910 0.0000 1 1155 153 108 MET HA H 4.0000 0.0000 1 1156 153 108 MET HB2 H 2.2170 0.0000 2 1157 153 108 MET HB3 H 2.2650 0.0000 2 1158 153 108 MET HG2 H 2.5000 0.0000 2 1159 153 108 MET HG3 H 2.5700 0.0000 2 1160 153 108 MET HE H 2.1500 0.0000 1 1161 153 108 MET C C 177.6000 0.0000 1 1162 153 108 MET CA C 59.2440 0.0000 1 1163 153 108 MET CB C 32.9400 0.0000 1 1164 153 108 MET CG C 32.0600 0.0000 1 1165 153 108 MET CE C 17.7600 0.0000 1 1166 153 108 MET N N 118.6570 0.0000 1 1167 154 109 MET H H 8.4860 0.0000 1 1168 154 109 MET HA H 4.3860 0.0000 1 1169 154 109 MET HB2 H 2.3300 0.0000 2 1170 154 109 MET HB3 H 2.3300 0.0000 2 1171 154 109 MET HG2 H 2.7900 0.0000 1 1172 154 109 MET HG3 H 2.7900 0.0000 1 1173 154 109 MET HE H 1.9900 0.0000 1 1174 154 109 MET C C 179.0600 0.0000 1 1175 154 109 MET CA C 57.6000 0.0000 1 1176 154 109 MET CB C 31.4000 0.0000 1 1177 154 109 MET CG C 32.7600 0.0000 1 1178 154 109 MET CE C 17.6900 0.0000 1 1179 154 109 MET N N 117.6470 0.0000 1 1180 155 110 GLN H H 8.0920 0.0000 1 1181 155 110 GLN HA H 4.0090 0.0000 1 1182 155 110 GLN HB2 H 2.1290 0.0000 2 1183 155 110 GLN HB3 H 2.1290 0.0000 2 1184 155 110 GLN HG2 H 2.4740 0.0000 2 1185 155 110 GLN HG3 H 2.3900 0.0000 2 1186 155 110 GLN C C 178.6400 0.0000 1 1187 155 110 GLN CA C 58.6000 0.0000 1 1188 155 110 GLN CB C 28.3500 0.0000 1 1189 155 110 GLN CG C 33.8600 0.0000 1 1190 155 110 GLN N N 118.2030 0.0000 1 1191 156 111 ALA H H 7.8550 0.0000 1 1192 156 111 ALA HA H 4.1200 0.0000 1 1193 156 111 ALA HB H 1.4900 0.0000 1 1194 156 111 ALA CA C 54.7400 0.0000 1 1195 156 111 ALA CB C 18.5900 0.0000 1 1196 156 111 ALA N N 121.2980 0.0000 1 1197 157 112 LEU H H 8.0610 0.0000 1 1198 157 112 LEU HA H 4.2050 0.0000 1 1199 157 112 LEU HB2 H 1.5200 0.0000 2 1200 157 112 LEU HB3 H 1.9100 0.0000 2 1201 157 112 LEU HG H 1.8550 0.0000 1 1202 157 112 LEU HD1 H 0.9150 0.0000 1 1203 157 112 LEU HD2 H 0.6840 0.0000 1 1204 157 112 LEU C C 178.0800 0.0000 1 1205 157 112 LEU CA C 57.0000 0.0000 1 1206 157 112 LEU CB C 42.7000 0.0000 1 1207 157 112 LEU CG C 27.2000 0.0000 1 1208 157 112 LEU CD1 C 26.1700 0.0000 1 1209 157 112 LEU CD2 C 22.6900 0.0000 1 1210 157 112 LEU N N 116.4030 0.0000 1 1211 158 113 LEU H H 8.2190 0.0000 1 1212 158 113 LEU HA H 4.3700 0.0000 1 1213 158 113 LEU HB2 H 1.8950 0.0000 2 1214 158 113 LEU HB3 H 1.5200 0.0000 2 1215 158 113 LEU HG H 1.7300 0.0000 1 1216 158 113 LEU HD1 H 0.9770 0.0000 1 1217 158 113 LEU HD2 H 0.8450 0.0000 1 1218 158 113 LEU C C 179.0360 0.0000 1 1219 158 113 LEU CA C 55.5800 0.0000 1 1220 158 113 LEU CB C 42.5500 0.0000 1 1221 158 113 LEU CG C 27.1400 0.0000 1 1222 158 113 LEU CD1 C 25.9000 0.0000 1 1223 158 113 LEU CD2 C 22.7500 0.0000 1 1224 158 113 LEU N N 116.4440 0.0000 1 1225 159 114 GLY H H 7.8680 0.0000 1 1226 159 114 GLY HA2 H 3.9960 0.0000 2 1227 159 114 GLY HA3 H 43.9930 0.0000 2 1228 159 114 GLY C C 174.5600 0.0000 1 1229 159 114 GLY CA C 46.0570 0.0000 1 1230 159 114 GLY N N 108.5220 0.0000 1 1231 160 115 ALA H H 23.1280 0.0000 1 1232 160 115 ALA HA H 4.2400 0.0000 1 1233 160 115 ALA HB H 1.4100 0.0000 1 1234 160 115 ALA C C 178.2900 0.0000 1 1235 160 115 ALA CA C 53.0900 0.0000 1 1236 160 115 ALA CB C 18.7700 0.0000 1 1237 160 115 ALA N N 85.3350 0.0000 1 1238 161 116 ARG H H 7.9770 0.0000 1 1239 161 116 ARG HA H 4.2330 0.0000 1 1240 161 116 ARG HB2 H 1.8850 0.0000 2 1241 161 116 ARG HB3 H 1.7960 0.0000 2 1242 161 116 ARG HG2 H 1.6350 0.0000 2 1243 161 116 ARG HG3 H 1.6800 0.0000 2 1244 161 116 ARG HD2 H 3.1690 0.0000 2 1245 161 116 ARG HD3 H 3.1690 0.0000 2 1246 161 116 ARG C C 176.5900 0.0000 1 1247 161 116 ARG CA C 56.5000 0.0000 1 1248 161 116 ARG CB C 30.5000 0.0000 1 1249 161 116 ARG CG C 27.2000 0.0000 1 1250 161 116 ARG CD C 43.3070 0.0000 1 1251 161 116 ARG N N 118.1200 0.0000 1 1252 162 117 ALA H H 8.0120 0.0000 1 1253 162 117 ALA HA H 4.2550 0.0000 1 1254 162 117 ALA HB H 1.3800 0.0000 1 1255 162 117 ALA C C 177.8200 0.0000 1 1256 162 117 ALA CA C 52.6000 0.0000 1 1257 162 117 ALA CB C 18.9000 0.0000 1 1258 162 117 ALA N N 123.4690 0.0000 1 1259 163 118 LYS H H 8.2170 0.0000 1 1260 163 118 LYS HA H 4.2600 0.0000 1 1261 163 118 LYS HB3 H 1.8220 0.0000 2 1262 163 118 LYS HG3 H 1.4630 0.0000 2 1263 163 118 LYS HD2 H 1.6660 0.0000 2 1264 163 118 LYS HE2 H 2.9920 0.0000 2 1265 163 118 LYS C C 177.2900 0.0000 1 1266 163 118 LYS CA C 56.6770 0.0000 1 1267 163 118 LYS CB C 32.9510 0.0000 1 1268 163 118 LYS CG C 24.9980 0.0000 1 1269 163 118 LYS CD C 29.0560 0.0000 1 1270 163 118 LYS CE C 42.2030 0.0000 1 1271 163 118 LYS N N 119.9920 0.0000 1 1272 164 119 GLY H H 8.3070 0.0000 1 1273 164 119 GLY HA2 H 3.8970 0.0000 2 1274 164 119 GLY HA3 H 3.8970 0.0000 2 1275 164 119 GLY CA C 45.2230 0.0000 1 1276 164 119 GLY N N 109.0110 0.0000 1 1277 165 120 HIS H H 8.1140 0.0000 1 1278 165 120 HIS HA H 4.5150 0.0000 1 1279 165 120 HIS HB2 H 2.9500 0.0000 2 1280 165 120 HIS CA C 56.3000 0.0000 1 1281 165 120 HIS CB C 31.0350 0.0000 1 1282 165 120 HIS N N 118.9640 0.0000 1 stop_ save_