data_18429 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of De Novo Designed Four Helix Bundle Protein, Northeast Structural Genomics Consortium (NESG) Target OR188 ; _BMRB_accession_number 18429 _BMRB_flat_file_name bmr18429.str _Entry_type original _Submission_date 2012-04-28 _Accession_date 2012-04-28 _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 Sathyamoorthy Bharathwaj . . 2 Pulavarti 'Surya VSRK' . . 3 Murphy Grant . . 4 Mills Jeffrey L. . 5 Eletski Alexander . . 6 Der Bryan S. . 7 Machius Mischa C. . 8 Kuhlman Brian . . 9 Montelione Gaetano T. . 10 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 611 "13C chemical shifts" 435 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18438 HR7057A stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of a Denovo Design Four Helix Bundle Protein, Northeast Structural Genomics Consortium Target OR188' _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 Murphy Grant . . 2 Sathyamoorthy Bharathwaj . . 3 Der Bryan S. . 4 Machius Mischa C. . 5 Pulavarti 'Surya VSRK' . . 6 Montelione Gaetano T. . 7 Szyperski Thomas . . 8 Kuhlman Brian . . stop_ _Journal_abbreviation 'To be published' _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 OR188 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR188 $OR188 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_OR188 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR188 _Molecular_mass 11927.662 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MQEERKKLLEKLEKILDEVT DGAPDEARERIEKLAKDVKD ELEEGDAKNMIEKFRDEMEQ MYKDAPNAVMEQLLEEIEKL LKKAGSLVPRGSYLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 GLU 4 GLU 5 ARG 6 LYS 7 LYS 8 LEU 9 LEU 10 GLU 11 LYS 12 LEU 13 GLU 14 LYS 15 ILE 16 LEU 17 ASP 18 GLU 19 VAL 20 THR 21 ASP 22 GLY 23 ALA 24 PRO 25 ASP 26 GLU 27 ALA 28 ARG 29 GLU 30 ARG 31 ILE 32 GLU 33 LYS 34 LEU 35 ALA 36 LYS 37 ASP 38 VAL 39 LYS 40 ASP 41 GLU 42 LEU 43 GLU 44 GLU 45 GLY 46 ASP 47 ALA 48 LYS 49 ASN 50 MET 51 ILE 52 GLU 53 LYS 54 PHE 55 ARG 56 ASP 57 GLU 58 MET 59 GLU 60 GLN 61 MET 62 TYR 63 LYS 64 ASP 65 ALA 66 PRO 67 ASN 68 ALA 69 VAL 70 MET 71 GLU 72 GLN 73 LEU 74 LEU 75 GLU 76 GLU 77 ILE 78 GLU 79 LYS 80 LEU 81 LEU 82 LYS 83 LYS 84 ALA 85 GLY 86 SER 87 LEU 88 VAL 89 PRO 90 ARG 91 GLY 92 SER 93 TYR 94 LEU 95 GLU 96 HIS 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LSE "Solution Nmr Structure Of De Novo Designed Four Helix Bundle Protein, Northeast Structural Genomics Consortium (Nesg) Target Or" 100.00 101 100.00 100.00 1.52e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $OR188 . . . . . . 'Denovo design protein - foux helix bundle' 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 $OR188 'recombinant technology' . Escherichia coli BL21(DE3)pMgK PET21B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details '23.8 mg/mL OR188.001, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR188 23.8 mg/mL '[U-100% 13C; U-100% 15N]' phosphate 100 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_NC10 _Saveframe_category sample _Sample_type solution _Details '1.3 mg/mL OR188.001, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR188 1.3 mg/mL '[U-10% 13C; U-100% 15N]' phosphate 100 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task processing 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1,8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'chemical shift calculation' 'peak picking' refinement stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 2.0 loop_ _Vendor _Address _Electronic_address 'David Wishart, Brian Sykes' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details '750MHz Inova Cold Probe at Statler, UB' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '600MHz Inova Cold Probe at Statler, UB' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_(4,3)D_GFT_CABCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT CABCA(CO)NH' _Sample_label $NC save_ save_(4,3)D_GFT_HNCACAB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HNCACAB' _Sample_label $NC save_ save_(4,3)D_GFT_HABCAB(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HABCAB(CO)NH' _Sample_label $NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $NC save_ save_2D_1H-13C_HSQC_aliphatic_CT_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic CT' _Sample_label $NC save_ save_2D_1H-13C_HSQC_aromatic_CT_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic CT' _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_aliphatic_SP1/SP2/CP_10 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY aliphatic SP1/SP2/CP' _Sample_label $NC save_ save_3D_HCCH_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $NC save_ save_3D_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_aromatic_SP1/SP2/CP_14 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY aromatic SP1/SP2/CP' _Sample_label $NC save_ save_2D_1H-13C_HSQC_aliphatic_28ms_CT_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic 28ms CT' _Sample_label $NC10 save_ save_2D_1H-13C_HSQC_aliphatic_42ms_CT_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic 42ms CT' _Sample_label $NC10 save_ save_2D_1H-13C_HSQC_aliphatic_56ms_CT_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic 56ms CT' _Sample_label $NC10 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'External DSS standard' 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 H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1.000000 DSS C 13 'methyl protons' ppm 0.00 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HN(CA)CO' '3D HNCO' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' '2D 1H-13C HSQC aliphatic CT' '2D 1H-13C HSQC aromatic CT' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR188 _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 3.953 0.030 1 2 1 1 MET HB2 H 2.097 0.030 2 3 1 1 MET HB3 H 2.066 0.030 2 4 1 1 MET HG2 H 2.617 0.030 2 5 1 1 MET HG3 H 2.573 0.030 2 6 1 1 MET HE H 2.087 0.030 1 7 1 1 MET CA C 55.365 0.400 1 8 1 1 MET CB C 34.499 0.400 1 9 1 1 MET CG C 31.080 0.400 1 10 1 1 MET CE C 16.808 0.400 1 11 2 2 GLN HA H 4.316 0.030 1 12 2 2 GLN HB2 H 2.230 0.030 2 13 2 2 GLN HB3 H 2.057 0.030 2 14 2 2 GLN HG2 H 2.500 0.030 1 15 2 2 GLN HG3 H 2.500 0.030 1 16 2 2 GLN HE21 H 6.979 0.030 2 17 2 2 GLN HE22 H 7.683 0.030 2 18 2 2 GLN C C 177.028 0.400 1 19 2 2 GLN CA C 56.800 0.400 1 20 2 2 GLN CB C 28.884 0.400 1 21 2 2 GLN CG C 33.733 0.400 1 22 2 2 GLN NE2 N 112.466 0.400 1 23 3 3 GLU H H 8.995 0.030 1 24 3 3 GLU HA H 4.077 0.030 1 25 3 3 GLU HB2 H 2.064 0.030 1 26 3 3 GLU HB3 H 2.064 0.030 1 27 3 3 GLU HG2 H 2.317 0.030 1 28 3 3 GLU HG3 H 2.317 0.030 1 29 3 3 GLU C C 177.945 0.400 1 30 3 3 GLU CA C 59.110 0.400 1 31 3 3 GLU CB C 29.343 0.400 1 32 3 3 GLU CG C 36.281 0.400 1 33 3 3 GLU N N 123.654 0.400 1 34 4 4 GLU H H 8.837 0.030 1 35 4 4 GLU HA H 4.069 0.030 1 36 4 4 GLU HB2 H 2.050 0.030 1 37 4 4 GLU HB3 H 2.050 0.030 1 38 4 4 GLU HG2 H 2.342 0.030 1 39 4 4 GLU HG3 H 2.342 0.030 1 40 4 4 GLU C C 178.815 0.400 1 41 4 4 GLU CA C 59.152 0.400 1 42 4 4 GLU CB C 29.218 0.400 1 43 4 4 GLU CG C 36.390 0.400 1 44 4 4 GLU N N 119.237 0.400 1 45 5 5 ARG H H 7.884 0.030 1 46 5 5 ARG HA H 3.951 0.030 1 47 5 5 ARG HB2 H 1.921 0.030 1 48 5 5 ARG HB3 H 1.921 0.030 1 49 5 5 ARG HG2 H 1.640 0.030 1 50 5 5 ARG HG3 H 1.640 0.030 1 51 5 5 ARG HD2 H 3.245 0.030 2 52 5 5 ARG HD3 H 3.339 0.030 2 53 5 5 ARG C C 177.324 0.400 1 54 5 5 ARG CA C 59.241 0.400 1 55 5 5 ARG CB C 29.981 0.400 1 56 5 5 ARG CG C 28.334 0.400 1 57 5 5 ARG CD C 43.222 0.400 1 58 5 5 ARG N N 120.052 0.400 1 59 6 6 LYS H H 7.998 0.030 1 60 6 6 LYS HA H 3.980 0.030 1 61 6 6 LYS HB2 H 1.924 0.030 1 62 6 6 LYS HB3 H 1.924 0.030 1 63 6 6 LYS HG2 H 1.490 0.030 2 64 6 6 LYS HG3 H 1.403 0.030 2 65 6 6 LYS HD2 H 1.681 0.030 1 66 6 6 LYS HD3 H 1.681 0.030 1 67 6 6 LYS HE2 H 2.968 0.030 1 68 6 6 LYS HE3 H 2.968 0.030 1 69 6 6 LYS C C 178.939 0.400 1 70 6 6 LYS CA C 59.332 0.400 1 71 6 6 LYS CB C 32.154 0.400 1 72 6 6 LYS CG C 24.857 0.400 1 73 6 6 LYS CD C 29.048 0.400 1 74 6 6 LYS CE C 42.005 0.400 1 75 6 6 LYS N N 119.327 0.400 1 76 7 7 LYS H H 7.917 0.030 1 77 7 7 LYS HA H 4.096 0.030 1 78 7 7 LYS HB2 H 1.862 0.030 2 79 7 7 LYS HB3 H 1.857 0.030 2 80 7 7 LYS HG2 H 1.593 0.030 2 81 7 7 LYS HG3 H 1.477 0.030 2 82 7 7 LYS HD2 H 1.687 0.030 1 83 7 7 LYS HD3 H 1.687 0.030 1 84 7 7 LYS HE2 H 2.951 0.030 1 85 7 7 LYS HE3 H 2.951 0.030 1 86 7 7 LYS C C 179.332 0.400 1 87 7 7 LYS CA C 58.767 0.400 1 88 7 7 LYS CB C 32.297 0.400 1 89 7 7 LYS CG C 25.040 0.400 1 90 7 7 LYS CD C 29.029 0.400 1 91 7 7 LYS CE C 42.017 0.400 1 92 7 7 LYS N N 117.908 0.400 1 93 8 8 LEU H H 7.686 0.030 1 94 8 8 LEU HA H 4.049 0.030 1 95 8 8 LEU HB2 H 1.842 0.030 2 96 8 8 LEU HB3 H 1.661 0.030 2 97 8 8 LEU HG H 1.727 0.030 1 98 8 8 LEU HD1 H 0.885 0.030 2 99 8 8 LEU HD2 H 0.837 0.030 2 100 8 8 LEU C C 178.490 0.400 1 101 8 8 LEU CA C 57.689 0.400 1 102 8 8 LEU CB C 41.605 0.400 1 103 8 8 LEU CG C 26.838 0.400 1 104 8 8 LEU CD1 C 25.340 0.400 1 105 8 8 LEU CD2 C 24.462 0.400 1 106 8 8 LEU N N 120.724 0.400 1 107 9 9 LEU H H 8.158 0.030 1 108 9 9 LEU HA H 3.938 0.030 1 109 9 9 LEU HB2 H 1.771 0.030 2 110 9 9 LEU HB3 H 1.694 0.030 2 111 9 9 LEU HG H 1.761 0.030 1 112 9 9 LEU HD1 H 0.882 0.030 2 113 9 9 LEU HD2 H 0.843 0.030 2 114 9 9 LEU C C 178.981 0.400 1 115 9 9 LEU CA C 57.958 0.400 1 116 9 9 LEU CB C 40.842 0.400 1 117 9 9 LEU CG C 27.098 0.400 1 118 9 9 LEU CD1 C 24.670 0.400 1 119 9 9 LEU CD2 C 24.041 0.400 1 120 9 9 LEU N N 118.886 0.400 1 121 10 10 GLU H H 8.069 0.030 1 122 10 10 GLU HA H 4.052 0.030 1 123 10 10 GLU HB2 H 2.019 0.030 2 124 10 10 GLU HB3 H 2.044 0.030 2 125 10 10 GLU HG2 H 2.478 0.030 2 126 10 10 GLU HG3 H 2.197 0.030 2 127 10 10 GLU C C 179.601 0.400 1 128 10 10 GLU CA C 59.278 0.400 1 129 10 10 GLU CB C 29.286 0.400 1 130 10 10 GLU CG C 36.426 0.400 1 131 10 10 GLU N N 119.000 0.400 1 132 11 11 LYS H H 7.676 0.030 1 133 11 11 LYS HA H 4.083 0.030 1 134 11 11 LYS HB2 H 1.975 0.030 2 135 11 11 LYS HB3 H 1.918 0.030 2 136 11 11 LYS HG2 H 1.567 0.030 2 137 11 11 LYS HG3 H 1.528 0.030 2 138 11 11 LYS HD2 H 1.687 0.030 1 139 11 11 LYS HD3 H 1.687 0.030 1 140 11 11 LYS HE2 H 2.905 0.030 1 141 11 11 LYS HE3 H 2.905 0.030 1 142 11 11 LYS C C 178.971 0.400 1 143 11 11 LYS CA C 58.772 0.400 1 144 11 11 LYS CB C 31.996 0.400 1 145 11 11 LYS CG C 25.199 0.400 1 146 11 11 LYS CD C 28.803 0.400 1 147 11 11 LYS CE C 41.973 0.400 1 148 11 11 LYS N N 119.446 0.400 1 149 12 12 LEU H H 8.378 0.030 1 150 12 12 LEU HA H 3.884 0.030 1 151 12 12 LEU HB2 H 1.547 0.030 2 152 12 12 LEU HB3 H 1.853 0.030 2 153 12 12 LEU HG H 1.829 0.030 1 154 12 12 LEU HD1 H 0.730 0.030 2 155 12 12 LEU HD2 H 0.717 0.030 2 156 12 12 LEU C C 177.977 0.400 1 157 12 12 LEU CA C 57.725 0.400 1 158 12 12 LEU CB C 41.577 0.400 1 159 12 12 LEU CG C 26.756 0.400 1 160 12 12 LEU CD1 C 25.720 0.400 1 161 12 12 LEU CD2 C 23.552 0.400 1 162 12 12 LEU N N 120.017 0.400 1 163 13 13 GLU H H 8.458 0.030 1 164 13 13 GLU HA H 3.696 0.030 1 165 13 13 GLU HB2 H 2.061 0.030 1 166 13 13 GLU HB3 H 2.061 0.030 1 167 13 13 GLU HG2 H 2.392 0.030 2 168 13 13 GLU HG3 H 2.094 0.030 2 169 13 13 GLU C C 177.934 0.400 1 170 13 13 GLU CA C 60.116 0.400 1 171 13 13 GLU CB C 29.398 0.400 1 172 13 13 GLU CG C 36.739 0.400 1 173 13 13 GLU N N 117.914 0.400 1 174 14 14 LYS H H 7.365 0.030 1 175 14 14 LYS HA H 4.135 0.030 1 176 14 14 LYS HB2 H 1.969 0.030 1 177 14 14 LYS HB3 H 1.969 0.030 1 178 14 14 LYS HG2 H 1.594 0.030 2 179 14 14 LYS HG3 H 1.494 0.030 2 180 14 14 LYS HD2 H 1.701 0.030 1 181 14 14 LYS HD3 H 1.701 0.030 1 182 14 14 LYS HE2 H 2.975 0.030 1 183 14 14 LYS HE3 H 2.975 0.030 1 184 14 14 LYS C C 179.227 0.400 1 185 14 14 LYS CA C 58.866 0.400 1 186 14 14 LYS CB C 32.127 0.400 1 187 14 14 LYS CG C 24.761 0.400 1 188 14 14 LYS CD C 28.965 0.400 1 189 14 14 LYS CE C 41.969 0.400 1 190 14 14 LYS N N 117.629 0.400 1 191 15 15 ILE H H 7.726 0.030 1 192 15 15 ILE HA H 3.777 0.030 1 193 15 15 ILE HB H 1.981 0.030 1 194 15 15 ILE HG12 H 1.820 0.030 2 195 15 15 ILE HG13 H 1.118 0.030 2 196 15 15 ILE HG2 H 0.914 0.030 1 197 15 15 ILE HD1 H 0.809 0.030 1 198 15 15 ILE C C 178.009 0.400 1 199 15 15 ILE CA C 64.889 0.400 1 200 15 15 ILE CB C 38.200 0.400 1 201 15 15 ILE CG1 C 28.521 0.400 1 202 15 15 ILE CG2 C 17.493 0.400 1 203 15 15 ILE CD1 C 14.393 0.400 1 204 15 15 ILE N N 119.583 0.400 1 205 16 16 LEU H H 8.372 0.030 1 206 16 16 LEU HA H 3.853 0.030 1 207 16 16 LEU HB2 H 1.829 0.030 1 208 16 16 LEU HB3 H 1.334 0.030 1 209 16 16 LEU HG H 1.656 0.030 1 210 16 16 LEU HD1 H 0.595 0.030 2 211 16 16 LEU HD2 H 0.356 0.030 2 212 16 16 LEU C C 179.729 0.400 1 213 16 16 LEU CA C 57.842 0.400 1 214 16 16 LEU CB C 40.637 0.400 1 215 16 16 LEU CG C 26.279 0.400 1 216 16 16 LEU CD1 C 25.068 0.400 1 217 16 16 LEU CD2 C 22.053 0.400 1 218 16 16 LEU N N 118.601 0.400 1 219 17 17 ASP H H 8.192 0.030 1 220 17 17 ASP HA H 4.336 0.030 1 221 17 17 ASP HB2 H 2.699 0.030 2 222 17 17 ASP HB3 H 2.820 0.030 2 223 17 17 ASP C C 178.148 0.400 1 224 17 17 ASP CA C 57.289 0.400 1 225 17 17 ASP CB C 40.268 0.400 1 226 17 17 ASP N N 120.008 0.400 1 227 18 18 GLU H H 7.860 0.030 1 228 18 18 GLU HA H 4.151 0.030 1 229 18 18 GLU HB2 H 2.246 0.030 1 230 18 18 GLU HB3 H 2.246 0.030 1 231 18 18 GLU HG2 H 2.472 0.030 2 232 18 18 GLU HG3 H 2.261 0.030 2 233 18 18 GLU C C 179.653 0.400 1 234 18 18 GLU CA C 59.255 0.400 1 235 18 18 GLU CB C 29.200 0.400 1 236 18 18 GLU CG C 36.412 0.400 1 237 18 18 GLU N N 119.362 0.400 1 238 19 19 VAL H H 8.416 0.030 1 239 19 19 VAL HA H 3.826 0.030 1 240 19 19 VAL HB H 2.338 0.030 1 241 19 19 VAL HG1 H 1.217 0.030 2 242 19 19 VAL HG2 H 0.959 0.030 2 243 19 19 VAL C C 177.496 0.400 1 244 19 19 VAL CA C 64.897 0.400 1 245 19 19 VAL CB C 31.809 0.400 1 246 19 19 VAL CG1 C 23.021 0.400 1 247 19 19 VAL CG2 C 21.625 0.400 1 248 19 19 VAL N N 118.483 0.400 1 249 20 20 THR H H 7.985 0.030 1 250 20 20 THR HA H 3.856 0.030 1 251 20 20 THR HB H 4.311 0.030 1 252 20 20 THR HG2 H 1.241 0.030 1 253 20 20 THR C C 175.894 0.400 1 254 20 20 THR CA C 65.696 0.400 1 255 20 20 THR CB C 68.587 0.400 1 256 20 20 THR CG2 C 21.794 0.400 1 257 20 20 THR N N 112.904 0.400 1 258 21 21 ASP H H 7.935 0.030 1 259 21 21 ASP HA H 4.443 0.030 1 260 21 21 ASP HB2 H 2.740 0.030 2 261 21 21 ASP HB3 H 2.672 0.030 2 262 21 21 ASP C C 177.358 0.400 1 263 21 21 ASP CA C 56.368 0.400 1 264 21 21 ASP CB C 40.873 0.400 1 265 21 21 ASP N N 120.510 0.400 1 266 22 22 GLY H H 7.939 0.030 1 267 22 22 GLY HA2 H 3.798 0.030 2 268 22 22 GLY HA3 H 4.144 0.030 2 269 22 22 GLY C C 174.004 0.400 1 270 22 22 GLY CA C 44.827 0.400 1 271 22 22 GLY N N 106.730 0.400 1 272 23 23 ALA H H 7.531 0.030 1 273 23 23 ALA HA H 4.508 0.030 1 274 23 23 ALA HB H 1.354 0.030 1 275 23 23 ALA C C 174.921 0.400 1 276 23 23 ALA CA C 50.351 0.400 1 277 23 23 ALA CB C 17.504 0.400 1 278 23 23 ALA N N 124.286 0.400 1 279 24 24 PRO HA H 4.563 0.030 1 280 24 24 PRO HB2 H 2.468 0.030 2 281 24 24 PRO HB3 H 2.034 0.030 2 282 24 24 PRO HG2 H 2.101 0.030 2 283 24 24 PRO HG3 H 2.077 0.030 2 284 24 24 PRO HD2 H 3.902 0.030 2 285 24 24 PRO HD3 H 3.496 0.030 2 286 24 24 PRO C C 177.571 0.400 1 287 24 24 PRO CA C 62.490 0.400 1 288 24 24 PRO CB C 32.098 0.400 1 289 24 24 PRO CG C 27.700 0.400 1 290 24 24 PRO CD C 50.173 0.400 1 291 25 25 ASP H H 8.779 0.030 1 292 25 25 ASP HA H 4.255 0.030 1 293 25 25 ASP HB2 H 2.701 0.030 2 294 25 25 ASP HB3 H 2.635 0.030 2 295 25 25 ASP C C 178.298 0.400 1 296 25 25 ASP CA C 58.063 0.400 1 297 25 25 ASP CB C 40.517 0.400 1 298 25 25 ASP N N 122.828 0.400 1 299 26 26 GLU H H 9.324 0.030 1 300 26 26 GLU HA H 4.135 0.030 1 301 26 26 GLU HB2 H 2.058 0.030 1 302 26 26 GLU HB3 H 2.058 0.030 1 303 26 26 GLU HG2 H 2.341 0.030 1 304 26 26 GLU HG3 H 2.341 0.030 1 305 26 26 GLU C C 177.454 0.400 1 306 26 26 GLU CA C 59.224 0.400 1 307 26 26 GLU CB C 28.554 0.400 1 308 26 26 GLU CG C 36.063 0.400 1 309 26 26 GLU N N 117.055 0.400 1 310 27 27 ALA H H 7.474 0.030 1 311 27 27 ALA HA H 4.411 0.030 1 312 27 27 ALA HB H 1.473 0.030 1 313 27 27 ALA C C 178.065 0.400 1 314 27 27 ALA CA C 52.879 0.400 1 315 27 27 ALA CB C 19.896 0.400 1 316 27 27 ALA N N 120.789 0.400 1 317 28 28 ARG H H 7.803 0.030 1 318 28 28 ARG HA H 3.675 0.030 1 319 28 28 ARG HB2 H 1.899 0.030 2 320 28 28 ARG HB3 H 2.046 0.030 2 321 28 28 ARG HG2 H 1.669 0.030 2 322 28 28 ARG HG3 H 1.592 0.030 2 323 28 28 ARG HD2 H 3.281 0.030 1 324 28 28 ARG HD3 H 3.281 0.030 1 325 28 28 ARG C C 177.550 0.400 1 326 28 28 ARG CA C 60.602 0.400 1 327 28 28 ARG CB C 29.544 0.400 1 328 28 28 ARG CG C 27.541 0.400 1 329 28 28 ARG CD C 42.899 0.400 1 330 28 28 ARG N N 118.872 0.400 1 331 29 29 GLU H H 8.490 0.030 1 332 29 29 GLU HA H 4.042 0.030 1 333 29 29 GLU HB2 H 2.046 0.030 1 334 29 29 GLU HB3 H 2.046 0.030 1 335 29 29 GLU HG2 H 2.389 0.030 2 336 29 29 GLU HG3 H 2.219 0.030 2 337 29 29 GLU C C 179.122 0.400 1 338 29 29 GLU CA C 59.607 0.400 1 339 29 29 GLU CB C 29.241 0.400 1 340 29 29 GLU CG C 36.571 0.400 1 341 29 29 GLU N N 117.512 0.400 1 342 30 30 ARG H H 7.789 0.030 1 343 30 30 ARG HA H 4.134 0.030 1 344 30 30 ARG HB2 H 1.969 0.030 1 345 30 30 ARG HB3 H 1.969 0.030 1 346 30 30 ARG HG2 H 1.742 0.030 2 347 30 30 ARG HG3 H 1.620 0.030 2 348 30 30 ARG HD2 H 3.235 0.030 1 349 30 30 ARG HD3 H 3.235 0.030 1 350 30 30 ARG C C 179.248 0.400 1 351 30 30 ARG CA C 58.829 0.400 1 352 30 30 ARG CB C 29.865 0.400 1 353 30 30 ARG CG C 27.787 0.400 1 354 30 30 ARG CD C 43.132 0.400 1 355 30 30 ARG N N 119.240 0.400 1 356 31 31 ILE H H 8.256 0.030 1 357 31 31 ILE HA H 3.738 0.030 1 358 31 31 ILE HB H 1.976 0.030 1 359 31 31 ILE HG12 H 1.606 0.030 2 360 31 31 ILE HG13 H 1.272 0.030 2 361 31 31 ILE HG2 H 0.964 0.030 1 362 31 31 ILE HD1 H 0.691 0.030 1 363 31 31 ILE C C 177.089 0.400 1 364 31 31 ILE CA C 63.818 0.400 1 365 31 31 ILE CB C 37.085 0.400 1 366 31 31 ILE CG1 C 29.149 0.400 1 367 31 31 ILE CG2 C 18.246 0.400 1 368 31 31 ILE CD1 C 12.169 0.400 1 369 31 31 ILE N N 120.920 0.400 1 370 32 32 GLU H H 8.697 0.030 1 371 32 32 GLU HA H 3.936 0.030 1 372 32 32 GLU HB2 H 2.158 0.030 1 373 32 32 GLU HB3 H 2.158 0.030 1 374 32 32 GLU HG2 H 2.456 0.030 2 375 32 32 GLU HG3 H 2.194 0.030 2 376 32 32 GLU C C 179.429 0.400 1 377 32 32 GLU CA C 59.559 0.400 1 378 32 32 GLU CB C 29.403 0.400 1 379 32 32 GLU CG C 36.992 0.400 1 380 32 32 GLU N N 120.281 0.400 1 381 33 33 LYS H H 7.764 0.030 1 382 33 33 LYS HA H 4.058 0.030 1 383 33 33 LYS HB2 H 1.963 0.030 2 384 33 33 LYS HB3 H 1.899 0.030 2 385 33 33 LYS HG2 H 1.588 0.030 2 386 33 33 LYS HG3 H 1.475 0.030 2 387 33 33 LYS HD2 H 1.687 0.030 1 388 33 33 LYS HD3 H 1.687 0.030 1 389 33 33 LYS HE2 H 2.970 0.030 1 390 33 33 LYS HE3 H 2.970 0.030 1 391 33 33 LYS C C 178.159 0.400 1 392 33 33 LYS CA C 59.411 0.400 1 393 33 33 LYS CB C 32.050 0.400 1 394 33 33 LYS CG C 25.217 0.400 1 395 33 33 LYS CD C 28.908 0.400 1 396 33 33 LYS CE C 41.927 0.400 1 397 33 33 LYS N N 119.737 0.400 1 398 34 34 LEU H H 7.790 0.030 1 399 34 34 LEU HA H 4.232 0.030 1 400 34 34 LEU HB2 H 1.691 0.030 1 401 34 34 LEU HB3 H 1.691 0.030 1 402 34 34 LEU HG H 1.621 0.030 1 403 34 34 LEU HD1 H 0.837 0.030 2 404 34 34 LEU HD2 H 0.636 0.030 2 405 34 34 LEU C C 178.629 0.400 1 406 34 34 LEU CA C 57.507 0.400 1 407 34 34 LEU CB C 41.797 0.400 1 408 34 34 LEU CG C 26.846 0.400 1 409 34 34 LEU CD1 C 24.351 0.400 1 410 34 34 LEU CD2 C 24.747 0.400 1 411 34 34 LEU N N 120.133 0.400 1 412 35 35 ALA H H 8.634 0.030 1 413 35 35 ALA HA H 3.768 0.030 1 414 35 35 ALA HB H 1.429 0.030 1 415 35 35 ALA C C 179.297 0.400 1 416 35 35 ALA CA C 55.023 0.400 1 417 35 35 ALA CB C 18.191 0.400 1 418 35 35 ALA N N 119.492 0.400 1 419 36 36 LYS H H 7.704 0.030 1 420 36 36 LYS HA H 3.931 0.030 1 421 36 36 LYS HB2 H 2.031 0.030 2 422 36 36 LYS HB3 H 1.926 0.030 2 423 36 36 LYS HG2 H 1.562 0.030 2 424 36 36 LYS HG3 H 1.477 0.030 2 425 36 36 LYS HD2 H 1.680 0.030 1 426 36 36 LYS HD3 H 1.680 0.030 1 427 36 36 LYS HE2 H 2.995 0.030 1 428 36 36 LYS HE3 H 2.995 0.030 1 429 36 36 LYS C C 178.223 0.400 1 430 36 36 LYS CA C 59.195 0.400 1 431 36 36 LYS CB C 32.055 0.400 1 432 36 36 LYS CG C 24.991 0.400 1 433 36 36 LYS CD C 28.943 0.400 1 434 36 36 LYS CE C 42.008 0.400 1 435 36 36 LYS N N 118.470 0.400 1 436 37 37 ASP H H 8.203 0.030 1 437 37 37 ASP HA H 4.403 0.030 1 438 37 37 ASP HB2 H 2.944 0.030 2 439 37 37 ASP HB3 H 2.704 0.030 2 440 37 37 ASP C C 179.334 0.400 1 441 37 37 ASP CA C 57.181 0.400 1 442 37 37 ASP CB C 39.977 0.400 1 443 37 37 ASP N N 120.075 0.400 1 444 38 38 VAL H H 8.215 0.030 1 445 38 38 VAL HA H 3.623 0.030 1 446 38 38 VAL HB H 2.180 0.030 1 447 38 38 VAL HG1 H 0.901 0.030 2 448 38 38 VAL HG2 H 0.758 0.030 2 449 38 38 VAL C C 177.017 0.400 1 450 38 38 VAL CA C 65.668 0.400 1 451 38 38 VAL CB C 31.237 0.400 1 452 38 38 VAL CG1 C 22.329 0.400 1 453 38 38 VAL CG2 C 21.968 0.400 1 454 38 38 VAL N N 118.202 0.400 1 455 39 39 LYS H H 7.780 0.030 1 456 39 39 LYS HA H 3.810 0.030 1 457 39 39 LYS HB2 H 1.893 0.030 1 458 39 39 LYS HB3 H 1.893 0.030 1 459 39 39 LYS HG2 H 1.307 0.030 2 460 39 39 LYS HG3 H 1.556 0.030 2 461 39 39 LYS HD2 H 1.686 0.030 1 462 39 39 LYS HD3 H 1.686 0.030 1 463 39 39 LYS HE2 H 2.834 0.030 1 464 39 39 LYS HE3 H 2.834 0.030 1 465 39 39 LYS C C 178.575 0.400 1 466 39 39 LYS CA C 59.713 0.400 1 467 39 39 LYS CB C 32.091 0.400 1 468 39 39 LYS CG C 25.550 0.400 1 469 39 39 LYS CD C 29.171 0.400 1 470 39 39 LYS CE C 41.797 0.400 1 471 39 39 LYS N N 119.236 0.400 1 472 40 40 ASP H H 8.273 0.030 1 473 40 40 ASP HA H 4.452 0.030 1 474 40 40 ASP HB2 H 2.721 0.030 1 475 40 40 ASP HB3 H 2.721 0.030 1 476 40 40 ASP C C 178.137 0.400 1 477 40 40 ASP CA C 56.423 0.400 1 478 40 40 ASP CB C 40.410 0.400 1 479 40 40 ASP N N 118.227 0.400 1 480 41 41 GLU H H 7.875 0.030 1 481 41 41 GLU HA H 4.231 0.030 1 482 41 41 GLU HB2 H 2.090 0.030 2 483 41 41 GLU HB3 H 2.190 0.030 2 484 41 41 GLU HG2 H 2.312 0.030 1 485 41 41 GLU HG3 H 2.312 0.030 1 486 41 41 GLU C C 177.849 0.400 1 487 41 41 GLU CA C 57.385 0.400 1 488 41 41 GLU CB C 29.731 0.400 1 489 41 41 GLU CG C 36.122 0.400 1 490 41 41 GLU N N 119.896 0.400 1 491 42 42 LEU H H 7.952 0.030 1 492 42 42 LEU HA H 4.124 0.030 1 493 42 42 LEU HB2 H 1.849 0.030 2 494 42 42 LEU HB3 H 1.540 0.030 2 495 42 42 LEU HG H 1.808 0.030 1 496 42 42 LEU HD1 H 0.840 0.030 2 497 42 42 LEU HD2 H 0.815 0.030 2 498 42 42 LEU C C 178.276 0.400 1 499 42 42 LEU CA C 56.713 0.400 1 500 42 42 LEU CB C 42.148 0.400 1 501 42 42 LEU CG C 26.779 0.400 1 502 42 42 LEU CD1 C 25.441 0.400 1 503 42 42 LEU CD2 C 23.855 0.400 1 504 42 42 LEU N N 119.906 0.400 1 505 43 43 GLU H H 8.020 0.030 1 506 43 43 GLU HA H 4.135 0.030 1 507 43 43 GLU HB2 H 2.096 0.030 1 508 43 43 GLU HB3 H 2.096 0.030 1 509 43 43 GLU HG2 H 2.260 0.030 1 510 43 43 GLU HG3 H 2.260 0.030 1 511 43 43 GLU C C 177.582 0.400 1 512 43 43 GLU CA C 58.804 0.400 1 513 43 43 GLU CB C 29.571 0.400 1 514 43 43 GLU CG C 36.297 0.400 1 515 43 43 GLU N N 117.735 0.400 1 516 44 44 GLU H H 8.128 0.030 1 517 44 44 GLU HA H 4.416 0.030 1 518 44 44 GLU HB2 H 1.931 0.030 2 519 44 44 GLU HB3 H 2.152 0.030 2 520 44 44 GLU HG2 H 2.249 0.030 2 521 44 44 GLU HG3 H 2.214 0.030 2 522 44 44 GLU C C 177.133 0.400 1 523 44 44 GLU CA C 56.448 0.400 1 524 44 44 GLU CB C 31.114 0.400 1 525 44 44 GLU CG C 36.145 0.400 1 526 44 44 GLU N N 116.308 0.400 1 527 45 45 GLY H H 8.156 0.030 1 528 45 45 GLY HA2 H 3.990 0.030 2 529 45 45 GLY HA3 H 4.157 0.030 2 530 45 45 GLY C C 173.685 0.400 1 531 45 45 GLY CA C 45.374 0.400 1 532 45 45 GLY N N 109.450 0.400 1 533 46 46 ASP H H 8.467 0.030 1 534 46 46 ASP HA H 4.688 0.030 1 535 46 46 ASP HB2 H 2.624 0.030 2 536 46 46 ASP HB3 H 2.803 0.030 2 537 46 46 ASP C C 176.375 0.400 1 538 46 46 ASP CA C 53.625 0.400 1 539 46 46 ASP CB C 41.207 0.400 1 540 46 46 ASP N N 120.995 0.400 1 541 47 47 ALA H H 8.483 0.030 1 542 47 47 ALA HA H 4.123 0.030 1 543 47 47 ALA HB H 1.386 0.030 1 544 47 47 ALA C C 178.084 0.400 1 545 47 47 ALA CA C 53.941 0.400 1 546 47 47 ALA CB C 18.984 0.400 1 547 47 47 ALA N N 124.626 0.400 1 548 48 48 LYS H H 8.349 0.030 1 549 48 48 LYS HA H 3.801 0.030 1 550 48 48 LYS HB2 H 1.846 0.030 2 551 48 48 LYS HB3 H 1.802 0.030 2 552 48 48 LYS HG2 H 1.651 0.030 2 553 48 48 LYS HG3 H 1.348 0.030 2 554 48 48 LYS HD2 H 1.685 0.030 1 555 48 48 LYS HD3 H 1.685 0.030 1 556 48 48 LYS HE2 H 2.965 0.030 1 557 48 48 LYS HE3 H 2.965 0.030 1 558 48 48 LYS C C 177.582 0.400 1 559 48 48 LYS CA C 60.112 0.400 1 560 48 48 LYS CB C 32.160 0.400 1 561 48 48 LYS CG C 24.737 0.400 1 562 48 48 LYS CD C 28.945 0.400 1 563 48 48 LYS CE C 41.968 0.400 1 564 48 48 LYS N N 118.214 0.400 1 565 49 49 ASN H H 8.184 0.030 1 566 49 49 ASN HA H 4.508 0.030 1 567 49 49 ASN HB2 H 2.833 0.030 2 568 49 49 ASN HB3 H 2.770 0.030 2 569 49 49 ASN HD21 H 6.949 0.030 2 570 49 49 ASN HD22 H 7.866 0.030 2 571 49 49 ASN C C 177.753 0.400 1 572 49 49 ASN CA C 55.981 0.400 1 573 49 49 ASN CB C 38.365 0.400 1 574 49 49 ASN N N 116.387 0.400 1 575 49 49 ASN ND2 N 112.902 0.400 1 576 50 50 MET H H 8.189 0.030 1 577 50 50 MET HA H 4.335 0.030 1 578 50 50 MET HB2 H 2.166 0.030 1 579 50 50 MET HB3 H 2.166 0.030 1 580 50 50 MET HG2 H 2.590 0.030 1 581 50 50 MET HG3 H 2.590 0.030 1 582 50 50 MET HE H 2.026 0.030 1 583 50 50 MET C C 178.683 0.400 1 584 50 50 MET CA C 57.203 0.400 1 585 50 50 MET CB C 32.289 0.400 1 586 50 50 MET CG C 32.265 0.400 1 587 50 50 MET CE C 17.508 0.400 1 588 50 50 MET N N 118.627 0.400 1 589 51 51 ILE H H 8.475 0.030 1 590 51 51 ILE HA H 3.693 0.030 1 591 51 51 ILE HB H 1.927 0.030 1 592 51 51 ILE HG12 H 0.867 0.030 2 593 51 51 ILE HG13 H 1.903 0.030 2 594 51 51 ILE HG2 H 0.906 0.030 1 595 51 51 ILE HD1 H 0.748 0.030 1 596 51 51 ILE C C 177.667 0.400 1 597 51 51 ILE CA C 65.364 0.400 1 598 51 51 ILE CB C 37.284 0.400 1 599 51 51 ILE CG1 C 29.728 0.400 1 600 51 51 ILE CG2 C 18.578 0.400 1 601 51 51 ILE CD1 C 13.718 0.400 1 602 51 51 ILE N N 120.778 0.400 1 603 52 52 GLU H H 8.372 0.030 1 604 52 52 GLU HA H 3.839 0.030 1 605 52 52 GLU HB2 H 2.065 0.030 2 606 52 52 GLU HB3 H 2.234 0.030 2 607 52 52 GLU HG2 H 2.492 0.030 2 608 52 52 GLU HG3 H 2.181 0.030 2 609 52 52 GLU C C 178.201 0.400 1 610 52 52 GLU CA C 60.127 0.400 1 611 52 52 GLU CB C 29.246 0.400 1 612 52 52 GLU CG C 37.414 0.400 1 613 52 52 GLU N N 120.715 0.400 1 614 53 53 LYS H H 7.766 0.030 1 615 53 53 LYS HA H 4.130 0.030 1 616 53 53 LYS HB2 H 1.951 0.030 1 617 53 53 LYS HB3 H 1.951 0.030 1 618 53 53 LYS HG2 H 1.636 0.030 2 619 53 53 LYS HG3 H 1.474 0.030 2 620 53 53 LYS HD2 H 1.678 0.030 1 621 53 53 LYS HD3 H 1.678 0.030 1 622 53 53 LYS HE2 H 2.967 0.030 1 623 53 53 LYS HE3 H 2.967 0.030 1 624 53 53 LYS C C 179.163 0.400 1 625 53 53 LYS CA C 59.087 0.400 1 626 53 53 LYS CB C 32.150 0.400 1 627 53 53 LYS CG C 25.040 0.400 1 628 53 53 LYS CD C 28.912 0.400 1 629 53 53 LYS CE C 41.986 0.400 1 630 53 53 LYS N N 118.426 0.400 1 631 54 54 PHE H H 7.990 0.030 1 632 54 54 PHE HA H 4.102 0.030 1 633 54 54 PHE HB2 H 3.063 0.030 1 634 54 54 PHE HB3 H 3.244 0.030 1 635 54 54 PHE HD1 H 7.091 0.030 1 636 54 54 PHE HD2 H 7.091 0.030 1 637 54 54 PHE HE1 H 7.190 0.030 1 638 54 54 PHE HE2 H 7.190 0.030 1 639 54 54 PHE HZ H 7.061 0.030 1 640 54 54 PHE C C 176.920 0.400 1 641 54 54 PHE CA C 61.537 0.400 1 642 54 54 PHE CB C 39.412 0.400 1 643 54 54 PHE CD2 C 131.508 0.400 1 644 54 54 PHE CE2 C 130.892 0.400 1 645 54 54 PHE CZ C 129.281 0.400 1 646 54 54 PHE N N 120.522 0.400 1 647 55 55 ARG H H 8.774 0.030 1 648 55 55 ARG HA H 3.826 0.030 1 649 55 55 ARG HB2 H 2.266 0.030 1 650 55 55 ARG HB3 H 2.266 0.030 1 651 55 55 ARG HG2 H 1.781 0.030 2 652 55 55 ARG HG3 H 1.510 0.030 2 653 55 55 ARG HD2 H 3.151 0.030 1 654 55 55 ARG HD3 H 3.151 0.030 1 655 55 55 ARG C C 178.383 0.400 1 656 55 55 ARG CA C 59.960 0.400 1 657 55 55 ARG CB C 32.115 0.400 1 658 55 55 ARG CG C 26.061 0.400 1 659 55 55 ARG CD C 42.133 0.400 1 660 55 55 ARG N N 120.870 0.400 1 661 56 56 ASP H H 8.491 0.030 1 662 56 56 ASP HA H 4.327 0.030 1 663 56 56 ASP HB2 H 2.907 0.030 2 664 56 56 ASP HB3 H 2.694 0.030 2 665 56 56 ASP C C 179.398 0.400 1 666 56 56 ASP CA C 57.556 0.400 1 667 56 56 ASP CB C 39.817 0.400 1 668 56 56 ASP N N 119.776 0.400 1 669 57 57 GLU H H 7.894 0.030 1 670 57 57 GLU HA H 4.053 0.030 1 671 57 57 GLU HB2 H 1.988 0.030 1 672 57 57 GLU HB3 H 1.890 0.030 1 673 57 57 GLU HG2 H 2.219 0.030 1 674 57 57 GLU HG3 H 2.219 0.030 1 675 57 57 GLU C C 179.708 0.400 1 676 57 57 GLU CA C 58.894 0.400 1 677 57 57 GLU CB C 29.376 0.400 1 678 57 57 GLU CG C 35.534 0.400 1 679 57 57 GLU N N 120.418 0.400 1 680 58 58 MET H H 8.352 0.030 1 681 58 58 MET HA H 4.090 0.030 1 682 58 58 MET HB2 H 2.169 0.030 1 683 58 58 MET HB3 H 2.169 0.030 1 684 58 58 MET HG2 H 2.077 0.030 1 685 58 58 MET HG3 H 2.077 0.030 1 686 58 58 MET HE H 2.124 0.030 1 687 58 58 MET C C 178.137 0.400 1 688 58 58 MET CA C 58.568 0.400 1 689 58 58 MET CB C 31.846 0.400 1 690 58 58 MET CG C 32.197 0.400 1 691 58 58 MET CE C 17.432 0.400 1 692 58 58 MET N N 119.674 0.400 1 693 59 59 GLU H H 8.717 0.030 1 694 59 59 GLU HA H 3.950 0.030 1 695 59 59 GLU HB2 H 2.169 0.030 1 696 59 59 GLU HB3 H 2.169 0.030 1 697 59 59 GLU HG2 H 2.192 0.030 2 698 59 59 GLU HG3 H 2.409 0.030 2 699 59 59 GLU C C 178.939 0.400 1 700 59 59 GLU CA C 59.744 0.400 1 701 59 59 GLU CB C 29.177 0.400 1 702 59 59 GLU CG C 36.912 0.400 1 703 59 59 GLU N N 119.770 0.400 1 704 60 60 GLN H H 7.613 0.030 1 705 60 60 GLN HA H 3.971 0.030 1 706 60 60 GLN HB2 H 2.171 0.030 1 707 60 60 GLN HB3 H 2.171 0.030 1 708 60 60 GLN HG2 H 2.428 0.030 1 709 60 60 GLN HG3 H 2.428 0.030 1 710 60 60 GLN HE21 H 6.833 0.030 2 711 60 60 GLN HE22 H 7.621 0.030 2 712 60 60 GLN C C 178.052 0.400 1 713 60 60 GLN CA C 58.254 0.400 1 714 60 60 GLN CB C 28.118 0.400 1 715 60 60 GLN CG C 33.463 0.400 1 716 60 60 GLN N N 117.895 0.400 1 717 60 60 GLN NE2 N 114.568 0.400 1 718 61 61 MET H H 7.943 0.030 1 719 61 61 MET HA H 4.080 0.030 1 720 61 61 MET HB2 H 2.404 0.030 1 721 61 61 MET HB3 H 2.404 0.030 1 722 61 61 MET HG2 H 2.665 0.030 1 723 61 61 MET HG3 H 2.665 0.030 1 724 61 61 MET HE H 1.861 0.030 1 725 61 61 MET C C 178.545 0.400 1 726 61 61 MET CA C 58.972 0.400 1 727 61 61 MET CB C 32.309 0.400 1 728 61 61 MET CG C 32.239 0.400 1 729 61 61 MET CE C 17.384 0.400 1 730 61 61 MET N N 118.464 0.400 1 731 62 62 TYR H H 8.313 0.030 1 732 62 62 TYR HA H 4.160 0.030 1 733 62 62 TYR HB2 H 2.887 0.030 1 734 62 62 TYR HB3 H 3.197 0.030 1 735 62 62 TYR HD1 H 7.085 0.030 1 736 62 62 TYR HD2 H 7.085 0.030 1 737 62 62 TYR HE1 H 6.889 0.030 1 738 62 62 TYR HE2 H 6.889 0.030 1 739 62 62 TYR C C 176.118 0.400 1 740 62 62 TYR CA C 60.251 0.400 1 741 62 62 TYR CB C 38.389 0.400 1 742 62 62 TYR CD1 C 132.650 0.400 1 743 62 62 TYR CE1 C 118.045 0.400 1 744 62 62 TYR N N 119.118 0.400 1 745 63 63 LYS H H 7.806 0.030 1 746 63 63 LYS HA H 3.796 0.030 1 747 63 63 LYS HB2 H 1.842 0.030 1 748 63 63 LYS HB3 H 1.842 0.030 1 749 63 63 LYS HG2 H 1.585 0.030 2 750 63 63 LYS HG3 H 1.460 0.030 2 751 63 63 LYS HD2 H 1.689 0.030 1 752 63 63 LYS HD3 H 1.689 0.030 1 753 63 63 LYS HE2 H 2.955 0.030 1 754 63 63 LYS HE3 H 2.955 0.030 1 755 63 63 LYS C C 178.470 0.400 1 756 63 63 LYS CA C 58.802 0.400 1 757 63 63 LYS CB C 32.018 0.400 1 758 63 63 LYS CG C 25.090 0.400 1 759 63 63 LYS CD C 28.906 0.400 1 760 63 63 LYS CE C 42.033 0.400 1 761 63 63 LYS N N 117.899 0.400 1 762 64 64 ASP H H 7.771 0.030 1 763 64 64 ASP HA H 4.485 0.030 1 764 64 64 ASP HB2 H 2.685 0.030 2 765 64 64 ASP HB3 H 2.623 0.030 2 766 64 64 ASP C C 176.460 0.400 1 767 64 64 ASP CA C 55.640 0.400 1 768 64 64 ASP CB C 41.196 0.400 1 769 64 64 ASP N N 116.931 0.400 1 770 65 65 ALA H H 7.536 0.030 1 771 65 65 ALA HA H 4.592 0.030 1 772 65 65 ALA HB H 1.260 0.030 1 773 65 65 ALA C C 180.460 0.400 1 774 65 65 ALA CA C 50.223 0.400 1 775 65 65 ALA CB C 18.275 0.400 1 776 65 65 ALA N N 121.417 0.400 1 777 66 66 PRO HA H 3.972 0.030 1 778 66 66 PRO HB2 H 1.670 0.030 1 779 66 66 PRO HB3 H 1.670 0.030 1 780 66 66 PRO HG2 H 1.883 0.030 2 781 66 66 PRO HG3 H 1.794 0.030 2 782 66 66 PRO HD2 H 3.486 0.030 2 783 66 66 PRO HD3 H 3.405 0.030 2 784 66 66 PRO CA C 64.059 0.400 1 785 66 66 PRO CB C 31.377 0.400 1 786 66 66 PRO CG C 27.108 0.400 1 787 66 66 PRO CD C 49.740 0.400 1 788 67 67 ASN HA H 4.450 0.030 1 789 67 67 ASN HB2 H 2.920 0.030 2 790 67 67 ASN HB3 H 2.637 0.030 2 791 67 67 ASN HD21 H 6.999 0.030 2 792 67 67 ASN HD22 H 7.700 0.030 2 793 67 67 ASN CA C 56.342 0.400 1 794 67 67 ASN CB C 40.583 0.400 1 795 67 67 ASN ND2 N 115.088 0.400 1 796 68 68 ALA HA H 4.287 0.030 1 797 68 68 ALA HB H 1.511 0.030 1 798 68 68 ALA C C 180.039 0.400 1 799 68 68 ALA CA C 54.958 0.400 1 800 68 68 ALA CB C 18.837 0.400 1 801 69 69 VAL H H 7.968 0.030 1 802 69 69 VAL HA H 3.809 0.030 1 803 69 69 VAL HB H 2.158 0.030 1 804 69 69 VAL HG1 H 1.050 0.030 2 805 69 69 VAL HG2 H 0.936 0.030 2 806 69 69 VAL C C 178.578 0.400 1 807 69 69 VAL CA C 65.910 0.400 1 808 69 69 VAL CB C 31.321 0.400 1 809 69 69 VAL CG1 C 22.317 0.400 1 810 69 69 VAL CG2 C 20.774 0.400 1 811 69 69 VAL N N 119.699 0.400 1 812 70 70 MET H H 8.195 0.030 1 813 70 70 MET HA H 4.411 0.030 1 814 70 70 MET HB2 H 2.211 0.030 2 815 70 70 MET HB3 H 2.054 0.030 2 816 70 70 MET HG2 H 2.654 0.030 1 817 70 70 MET HG3 H 2.654 0.030 1 818 70 70 MET HE H 1.954 0.030 1 819 70 70 MET C C 177.858 0.400 1 820 70 70 MET CA C 56.540 0.400 1 821 70 70 MET CB C 31.927 0.400 1 822 70 70 MET CG C 32.690 0.400 1 823 70 70 MET CE C 16.909 0.400 1 824 70 70 MET N N 119.158 0.400 1 825 71 71 GLU H H 8.122 0.030 1 826 71 71 GLU HA H 3.522 0.030 1 827 71 71 GLU HB2 H 2.224 0.030 2 828 71 71 GLU HB3 H 2.155 0.030 2 829 71 71 GLU HG2 H 2.238 0.030 2 830 71 71 GLU HG3 H 2.112 0.030 2 831 71 71 GLU C C 178.949 0.400 1 832 71 71 GLU CA C 59.801 0.400 1 833 71 71 GLU CB C 29.687 0.400 1 834 71 71 GLU CG C 36.195 0.400 1 835 71 71 GLU N N 119.109 0.400 1 836 72 72 GLN H H 7.662 0.030 1 837 72 72 GLN HA H 4.122 0.030 1 838 72 72 GLN HB2 H 2.240 0.030 1 839 72 72 GLN HB3 H 2.240 0.030 1 840 72 72 GLN HG2 H 2.558 0.030 2 841 72 72 GLN HG3 H 2.414 0.030 2 842 72 72 GLN HE21 H 6.806 0.030 2 843 72 72 GLN HE22 H 7.569 0.030 2 844 72 72 GLN C C 178.597 0.400 1 845 72 72 GLN CA C 58.515 0.400 1 846 72 72 GLN CB C 28.111 0.400 1 847 72 72 GLN CG C 33.803 0.400 1 848 72 72 GLN N N 118.471 0.400 1 849 72 72 GLN NE2 N 111.865 0.400 1 850 73 73 LEU H H 8.170 0.030 1 851 73 73 LEU HA H 4.044 0.030 1 852 73 73 LEU HB2 H 1.905 0.030 2 853 73 73 LEU HB3 H 1.508 0.030 2 854 73 73 LEU HG H 1.813 0.030 1 855 73 73 LEU HD1 H 0.889 0.030 2 856 73 73 LEU HD2 H 0.920 0.030 2 857 73 73 LEU C C 178.992 0.400 1 858 73 73 LEU CA C 58.047 0.400 1 859 73 73 LEU CB C 41.377 0.400 1 860 73 73 LEU CG C 26.868 0.400 1 861 73 73 LEU CD1 C 25.121 0.400 1 862 73 73 LEU CD2 C 23.878 0.400 1 863 73 73 LEU N N 120.880 0.400 1 864 74 74 LEU H H 8.396 0.030 1 865 74 74 LEU HA H 3.952 0.030 1 866 74 74 LEU HB2 H 1.762 0.030 1 867 74 74 LEU HB3 H 1.472 0.030 1 868 74 74 LEU HG H 1.610 0.030 1 869 74 74 LEU HD1 H 0.826 0.030 2 870 74 74 LEU HD2 H 0.639 0.030 2 871 74 74 LEU C C 179.088 0.400 1 872 74 74 LEU CA C 57.774 0.400 1 873 74 74 LEU CB C 41.067 0.400 1 874 74 74 LEU CG C 27.396 0.400 1 875 74 74 LEU CD1 C 24.004 0.400 1 876 74 74 LEU CD2 C 24.865 0.400 1 877 74 74 LEU N N 119.628 0.400 1 878 75 75 GLU H H 7.622 0.030 1 879 75 75 GLU HA H 4.045 0.030 1 880 75 75 GLU HB2 H 2.227 0.030 2 881 75 75 GLU HB3 H 2.185 0.030 2 882 75 75 GLU HG2 H 2.406 0.030 2 883 75 75 GLU HG3 H 2.188 0.030 2 884 75 75 GLU C C 179.772 0.400 1 885 75 75 GLU CA C 59.261 0.400 1 886 75 75 GLU CB C 28.867 0.400 1 887 75 75 GLU CG C 36.263 0.400 1 888 75 75 GLU N N 119.588 0.400 1 889 76 76 GLU H H 8.127 0.030 1 890 76 76 GLU HA H 4.089 0.030 1 891 76 76 GLU HB2 H 2.207 0.030 2 892 76 76 GLU HB3 H 2.088 0.030 2 893 76 76 GLU HG2 H 2.465 0.030 2 894 76 76 GLU HG3 H 2.380 0.030 2 895 76 76 GLU C C 180.103 0.400 1 896 76 76 GLU CA C 59.109 0.400 1 897 76 76 GLU CB C 29.365 0.400 1 898 76 76 GLU CG C 35.707 0.400 1 899 76 76 GLU N N 118.750 0.400 1 900 77 77 ILE H H 8.715 0.030 1 901 77 77 ILE HA H 3.824 0.030 1 902 77 77 ILE HB H 1.979 0.030 1 903 77 77 ILE HG12 H 1.652 0.030 2 904 77 77 ILE HG13 H 1.264 0.030 2 905 77 77 ILE HG2 H 1.026 0.030 1 906 77 77 ILE HD1 H 0.816 0.030 1 907 77 77 ILE C C 177.219 0.400 1 908 77 77 ILE CA C 64.546 0.400 1 909 77 77 ILE CB C 37.147 0.400 1 910 77 77 ILE CG1 C 30.120 0.400 1 911 77 77 ILE CG2 C 17.647 0.400 1 912 77 77 ILE CD1 C 13.514 0.400 1 913 77 77 ILE N N 121.044 0.400 1 914 78 78 GLU H H 8.161 0.030 1 915 78 78 GLU HA H 4.042 0.030 1 916 78 78 GLU HB2 H 2.088 0.030 2 917 78 78 GLU HB3 H 2.188 0.030 2 918 78 78 GLU HG2 H 2.348 0.030 2 919 78 78 GLU HG3 H 2.264 0.030 2 920 78 78 GLU C C 179.644 0.400 1 921 78 78 GLU CA C 59.486 0.400 1 922 78 78 GLU CB C 28.986 0.400 1 923 78 78 GLU CG C 35.973 0.400 1 924 78 78 GLU N N 121.847 0.400 1 925 79 79 LYS H H 7.756 0.030 1 926 79 79 LYS HA H 3.962 0.030 1 927 79 79 LYS HB2 H 1.972 0.030 2 928 79 79 LYS HB3 H 1.879 0.030 2 929 79 79 LYS HG2 H 1.431 0.030 2 930 79 79 LYS HG3 H 1.404 0.030 2 931 79 79 LYS HD2 H 1.691 0.030 1 932 79 79 LYS HD3 H 1.691 0.030 1 933 79 79 LYS HE2 H 2.904 0.030 1 934 79 79 LYS HE3 H 2.904 0.030 1 935 79 79 LYS C C 179.729 0.400 1 936 79 79 LYS CA C 59.741 0.400 1 937 79 79 LYS CB C 32.430 0.400 1 938 79 79 LYS CG C 25.516 0.400 1 939 79 79 LYS CD C 29.547 0.400 1 940 79 79 LYS CE C 41.920 0.400 1 941 79 79 LYS N N 118.842 0.400 1 942 80 80 LEU H H 7.805 0.030 1 943 80 80 LEU HA H 4.053 0.030 1 944 80 80 LEU HB2 H 1.863 0.030 2 945 80 80 LEU HB3 H 1.672 0.030 2 946 80 80 LEU HG H 1.814 0.030 1 947 80 80 LEU HD1 H 0.887 0.030 2 948 80 80 LEU HD2 H 0.866 0.030 2 949 80 80 LEU C C 178.939 0.400 1 950 80 80 LEU CA C 57.955 0.400 1 951 80 80 LEU CB C 41.676 0.400 1 952 80 80 LEU CG C 26.794 0.400 1 953 80 80 LEU CD1 C 25.671 0.400 1 954 80 80 LEU CD2 C 24.372 0.400 1 955 80 80 LEU N N 120.440 0.400 1 956 81 81 LEU H H 8.423 0.030 1 957 81 81 LEU HA H 3.955 0.030 1 958 81 81 LEU HB2 H 1.673 0.030 2 959 81 81 LEU HB3 H 1.849 0.030 2 960 81 81 LEU HG H 1.490 0.030 1 961 81 81 LEU HD1 H 0.887 0.030 2 962 81 81 LEU HD2 H 0.861 0.030 2 963 81 81 LEU C C 179.366 0.400 1 964 81 81 LEU CA C 57.776 0.400 1 965 81 81 LEU CB C 41.617 0.400 1 966 81 81 LEU CG C 26.767 0.400 1 967 81 81 LEU CD1 C 25.388 0.400 1 968 81 81 LEU CD2 C 24.325 0.400 1 969 81 81 LEU N N 119.519 0.400 1 970 82 82 LYS H H 7.804 0.030 1 971 82 82 LYS HA H 4.131 0.030 1 972 82 82 LYS HB2 H 1.944 0.030 1 973 82 82 LYS HB3 H 1.944 0.030 1 974 82 82 LYS HG2 H 1.589 0.030 2 975 82 82 LYS HG3 H 1.476 0.030 2 976 82 82 LYS HD2 H 1.675 0.030 1 977 82 82 LYS HD3 H 1.675 0.030 1 978 82 82 LYS HE2 H 2.967 0.030 1 979 82 82 LYS HE3 H 2.967 0.030 1 980 82 82 LYS C C 179.237 0.400 1 981 82 82 LYS CA C 58.872 0.400 1 982 82 82 LYS CB C 32.212 0.400 1 983 82 82 LYS CG C 24.843 0.400 1 984 82 82 LYS CD C 29.125 0.400 1 985 82 82 LYS CE C 41.981 0.400 1 986 82 82 LYS N N 119.070 0.400 1 987 83 83 LYS H H 7.737 0.030 1 988 83 83 LYS HA H 4.241 0.030 1 989 83 83 LYS HB2 H 1.980 0.030 2 990 83 83 LYS HB3 H 1.894 0.030 2 991 83 83 LYS HG2 H 1.515 0.030 2 992 83 83 LYS HG3 H 1.478 0.030 2 993 83 83 LYS HD2 H 1.689 0.030 1 994 83 83 LYS HD3 H 1.689 0.030 1 995 83 83 LYS HE2 H 2.955 0.030 1 996 83 83 LYS HE3 H 2.955 0.030 1 997 83 83 LYS C C 178.234 0.400 1 998 83 83 LYS CA C 57.328 0.400 1 999 83 83 LYS CB C 32.189 0.400 1 1000 83 83 LYS CG C 24.999 0.400 1 1001 83 83 LYS CD C 28.846 0.400 1 1002 83 83 LYS CE C 41.987 0.400 1 1003 83 83 LYS N N 119.647 0.400 1 1004 84 84 ALA H H 8.259 0.030 1 1005 84 84 ALA HA H 4.070 0.030 1 1006 84 84 ALA HB H 1.436 0.030 1 1007 84 84 ALA C C 179.003 0.400 1 1008 84 84 ALA CA C 53.922 0.400 1 1009 84 84 ALA CB C 18.175 0.400 1 1010 84 84 ALA N N 122.121 0.400 1 1011 85 85 GLY H H 8.191 0.030 1 1012 85 85 GLY HA2 H 3.977 0.030 1 1013 85 85 GLY HA3 H 3.977 0.030 1 1014 85 85 GLY C C 174.759 0.400 1 1015 85 85 GLY CA C 45.737 0.400 1 1016 85 85 GLY N N 105.518 0.400 1 1017 86 86 SER H H 7.884 0.030 1 1018 86 86 SER HA H 4.512 0.030 1 1019 86 86 SER HB2 H 3.924 0.030 1 1020 86 86 SER HB3 H 3.924 0.030 1 1021 86 86 SER C C 174.452 0.400 1 1022 86 86 SER CA C 58.641 0.400 1 1023 86 86 SER CB C 63.751 0.400 1 1024 86 86 SER N N 114.680 0.400 1 1025 87 87 LEU H H 7.806 0.030 1 1026 87 87 LEU HA H 4.332 0.030 1 1027 87 87 LEU HB2 H 1.558 0.030 2 1028 87 87 LEU HB3 H 1.751 0.030 2 1029 87 87 LEU HG H 1.725 0.030 1 1030 87 87 LEU HD1 H 0.872 0.030 2 1031 87 87 LEU HD2 H 0.810 0.030 2 1032 87 87 LEU C C 176.845 0.400 1 1033 87 87 LEU CA C 54.992 0.400 1 1034 87 87 LEU CB C 41.924 0.400 1 1035 87 87 LEU CG C 26.735 0.400 1 1036 87 87 LEU CD1 C 25.390 0.400 1 1037 87 87 LEU CD2 C 23.255 0.400 1 1038 87 87 LEU N N 122.300 0.400 1 1039 88 88 VAL H H 7.849 0.030 1 1040 88 88 VAL HA H 4.387 0.030 1 1041 88 88 VAL HB H 2.095 0.030 1 1042 88 88 VAL HG1 H 0.958 0.030 2 1043 88 88 VAL HG2 H 0.956 0.030 2 1044 88 88 VAL C C 174.367 0.400 1 1045 88 88 VAL CA C 59.756 0.400 1 1046 88 88 VAL CB C 32.378 0.400 1 1047 88 88 VAL CG1 C 20.913 0.400 1 1048 88 88 VAL CG2 C 20.444 0.400 1 1049 88 88 VAL N N 120.869 0.400 1 1050 89 89 PRO HA H 4.412 0.030 1 1051 89 89 PRO HB2 H 2.274 0.030 2 1052 89 89 PRO HB3 H 1.888 0.030 2 1053 89 89 PRO HG2 H 2.024 0.030 2 1054 89 89 PRO HG3 H 1.944 0.030 2 1055 89 89 PRO HD2 H 3.868 0.030 2 1056 89 89 PRO HD3 H 3.639 0.030 2 1057 89 89 PRO C C 176.898 0.400 1 1058 89 89 PRO CA C 62.929 0.400 1 1059 89 89 PRO CB C 31.926 0.400 1 1060 89 89 PRO CG C 27.358 0.400 1 1061 89 89 PRO CD C 50.839 0.400 1 1062 90 90 ARG H H 8.528 0.030 1 1063 90 90 ARG HA H 4.291 0.030 1 1064 90 90 ARG HB2 H 1.862 0.030 2 1065 90 90 ARG HB3 H 1.800 0.030 2 1066 90 90 ARG HG2 H 1.690 0.030 1 1067 90 90 ARG HG3 H 1.690 0.030 1 1068 90 90 ARG HD2 H 3.192 0.030 1 1069 90 90 ARG HD3 H 3.192 0.030 1 1070 90 90 ARG C C 177.081 0.400 1 1071 90 90 ARG CA C 56.325 0.400 1 1072 90 90 ARG CB C 30.554 0.400 1 1073 90 90 ARG CG C 26.916 0.400 1 1074 90 90 ARG CD C 43.265 0.400 1 1075 90 90 ARG N N 121.893 0.400 1 1076 91 91 GLY H H 8.551 0.030 1 1077 91 91 GLY HA2 H 3.946 0.030 1 1078 91 91 GLY HA3 H 3.946 0.030 1 1079 91 91 GLY C C 174.324 0.400 1 1080 91 91 GLY CA C 45.293 0.400 1 1081 91 91 GLY N N 109.932 0.400 1 1082 92 92 SER H H 8.183 0.030 1 1083 92 92 SER HA H 4.407 0.030 1 1084 92 92 SER HB2 H 3.808 0.030 2 1085 92 92 SER HB3 H 3.781 0.030 2 1086 92 92 SER C C 174.463 0.400 1 1087 92 92 SER CA C 58.310 0.400 1 1088 92 92 SER CB C 63.616 0.400 1 1089 92 92 SER N N 115.612 0.400 1 1090 93 93 TYR H H 8.206 0.030 1 1091 93 93 TYR HA H 4.506 0.030 1 1092 93 93 TYR HB2 H 3.017 0.030 2 1093 93 93 TYR HB3 H 2.975 0.030 2 1094 93 93 TYR HD1 H 7.063 0.030 1 1095 93 93 TYR HD2 H 7.063 0.030 1 1096 93 93 TYR HE1 H 6.776 0.030 1 1097 93 93 TYR HE2 H 6.776 0.030 1 1098 93 93 TYR C C 175.659 0.400 1 1099 93 93 TYR CA C 58.105 0.400 1 1100 93 93 TYR CB C 38.291 0.400 1 1101 93 93 TYR CD1 C 132.981 0.400 1 1102 93 93 TYR CE1 C 117.932 0.400 1 1103 93 93 TYR N N 122.140 0.400 1 1104 94 94 LEU H H 8.007 0.030 1 1105 94 94 LEU HA H 4.199 0.030 1 1106 94 94 LEU HB2 H 1.490 0.030 2 1107 94 94 LEU HB3 H 1.430 0.030 2 1108 94 94 LEU HG H 1.389 0.030 1 1109 94 94 LEU HD1 H 0.842 0.030 2 1110 94 94 LEU HD2 H 0.790 0.030 2 1111 94 94 LEU C C 177.037 0.400 1 1112 94 94 LEU CA C 54.945 0.400 1 1113 94 94 LEU CB C 42.166 0.400 1 1114 94 94 LEU CG C 26.590 0.400 1 1115 94 94 LEU CD1 C 24.827 0.400 1 1116 94 94 LEU CD2 C 23.360 0.400 1 1117 94 94 LEU N N 123.025 0.400 1 1118 95 95 GLU H H 8.141 0.030 1 1119 95 95 GLU HA H 4.116 0.030 1 1120 95 95 GLU HB2 H 1.853 0.030 2 1121 95 95 GLU HB3 H 1.896 0.030 2 1122 95 95 GLU HG2 H 2.113 0.030 2 1123 95 95 GLU HG3 H 2.180 0.030 2 1124 95 95 GLU C C 176.268 0.400 1 1125 95 95 GLU CA C 56.713 0.400 1 1126 95 95 GLU CB C 30.046 0.400 1 1127 95 95 GLU CG C 36.063 0.400 1 1128 95 95 GLU N N 120.848 0.400 1 1129 96 96 HIS H H 8.144 0.030 1 1130 96 96 HIS HA H 4.570 0.030 1 1131 96 96 HIS HB2 H 3.012 0.030 2 1132 96 96 HIS HB3 H 2.964 0.030 2 1133 96 96 HIS C C 174.100 0.400 1 1134 96 96 HIS CA C 55.839 0.400 1 1135 96 96 HIS CB C 30.404 0.400 1 1136 96 96 HIS N N 119.288 0.400 1 1137 97 97 HIS H H 8.017 0.030 1 1138 97 97 HIS C C 179.480 0.400 1 1139 97 97 HIS CA C 57.447 0.400 1 1140 97 97 HIS CB C 30.754 0.400 1 1141 97 97 HIS N N 125.622 0.400 1 stop_ save_