data_28038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N chemical shift assignments of FKBP12 protein from the pathogenic fungi Candida auris ; _BMRB_accession_number 28038 _BMRB_flat_file_name bmr28038.str _Entry_type original _Submission_date 2019-11-05 _Accession_date 2019-11-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N chemical shift assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bashir Qamar . . 2 LeMaster David M. . 3 Hernandez Griselda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 624 "13C chemical shifts" 491 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-16 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 28037 'FKBP12 protein from the pathogenic fungi Candida glabrata' stop_ _Original_release_date 2019-11-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15 N chemical shift assignments of the FKBP12 protein from the pathogenic fungi Candida auris and Candida glabrata ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31950462 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bashir Qamar . . 2 LeMaster David M. . 3 Hernandez Griselda . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 109 _Year 2020 _Details . loop_ _Keyword 'Candida auris' 'Chemical Shifts' FKBP12 NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FKBP12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 stop_ _System_molecular_weight 11807.46 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass 11807.46 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MAPNTTEVEIISEGDGKVFP KVGDTVTIHYTGTLENGKKF DSSRDRGKPFQCTIGVGHVI KGWDIGIPKLSVGSQAKLTI PGHEAYGSRGFPGLIPPDAT LIFDVELLGVN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PRO 4 ASN 5 THR 6 THR 7 GLU 8 VAL 9 GLU 10 ILE 11 ILE 12 SER 13 GLU 14 GLY 15 ASP 16 GLY 17 LYS 18 VAL 19 PHE 20 PRO 21 LYS 22 VAL 23 GLY 24 ASP 25 THR 26 VAL 27 THR 28 ILE 29 HIS 30 TYR 31 THR 32 GLY 33 THR 34 LEU 35 GLU 36 ASN 37 GLY 38 LYS 39 LYS 40 PHE 41 ASP 42 SER 43 SER 44 ARG 45 ASP 46 ARG 47 GLY 48 LYS 49 PRO 50 PHE 51 GLN 52 CYS 53 THR 54 ILE 55 GLY 56 VAL 57 GLY 58 HIS 59 VAL 60 ILE 61 LYS 62 GLY 63 TRP 64 ASP 65 ILE 66 GLY 67 ILE 68 PRO 69 LYS 70 LEU 71 SER 72 VAL 73 GLY 74 SER 75 GLN 76 ALA 77 LYS 78 LEU 79 THR 80 ILE 81 PRO 82 GLY 83 HIS 84 GLU 85 ALA 86 TYR 87 GLY 88 SER 89 ARG 90 GLY 91 PHE 92 PRO 93 GLY 94 LEU 95 ILE 96 PRO 97 PRO 98 ASP 99 ALA 100 THR 101 LEU 102 ILE 103 PHE 104 ASP 105 VAL 106 GLU 107 LEU 108 LEU 109 GLY 110 VAL 111 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI 498019 FKBP12 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FKBP12 'budding yeasts' 498019 Eukaryota Fungi Candida auris 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 $FKBP12 'recombinant technology' . Escherichia coli . pET11-a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1 mM '[U-99% 15N]' DTT 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 1 mM '[U-99% 13C; U-99% 15N]' DTT 2 mM 'natural abundance' TCEP 2 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version ND loop_ _Vendor _Address _Electronic_address 'Felix NMR' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2.7 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298.1 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 TSP C 13 'methyl protons' ppm 0 na indirect . . . 0.2514502 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 na indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FKBP12 _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 3.993 0.01 1 2 1 1 MET HB2 H 2.043 0.01 . 3 1 1 MET HB3 H 2.043 0.01 . 4 1 1 MET HG2 H 2.524 0.01 . 5 1 1 MET HG3 H 2.524 0.01 . 6 1 1 MET HE H 1.740 0.01 1 7 1 1 MET C C 172.11 0.15 1 8 1 1 MET CA C 54.923 0.1 1 9 1 1 MET CB C 32.983 0.1 1 10 1 1 MET CG C 30.799 0.1 1 11 1 1 MET CE C 16.705 0.1 1 12 2 2 ALA H H 8.671 0.01 1 13 2 2 ALA HA H 4.527 0.01 1 14 2 2 ALA HB H 1.429 0.01 1 15 2 2 ALA C C 174.699 0.15 1 16 2 2 ALA CA C 50.484 0.1 1 17 2 2 ALA CB C 18.366 0.1 1 18 2 2 ALA N N 127.788 0.1 1 19 3 3 PRO HA H 4.494 0.01 1 20 3 3 PRO HB2 H 2.287 0.01 . 21 3 3 PRO HB3 H 2.038 0.01 . 22 3 3 PRO HG2 H 1.859 0.01 . 23 3 3 PRO HG3 H 1.649 0.01 . 24 3 3 PRO HD2 H 3.314 0.01 . 25 3 3 PRO HD3 H 3.729 0.01 . 26 3 3 PRO C C 176.28 0.15 1 27 3 3 PRO CA C 62.269 0.1 1 28 3 3 PRO CB C 32.08 0.1 1 29 3 3 PRO CG C 27.155 0.1 1 30 3 3 PRO CD C 49.96 0.1 1 31 4 4 ASN H H 8.758 0.01 1 32 4 4 ASN HA H 4.456 0.01 1 33 4 4 ASN HB2 H 2.737 0.01 . 34 4 4 ASN HB3 H 2.737 0.01 . 35 4 4 ASN HD21 H 6.894 0.01 . 36 4 4 ASN HD22 H 7.589 0.01 . 37 4 4 ASN C C 174.612 0.15 1 38 4 4 ASN CA C 55.181 0.1 1 39 4 4 ASN CB C 38.775 0.1 1 40 4 4 ASN CG C 176.294 0.1 1 41 4 4 ASN N N 118.589 0.1 1 42 4 4 ASN ND2 N 113.039 0.1 1 43 5 5 THR H H 7.650 0.01 1 44 5 5 THR HA H 4.386 0.01 1 45 5 5 THR HB H 4.123 0.01 1 46 5 5 THR HG2 H 0.977 0.01 1 47 5 5 THR C C 170.54 0.15 1 48 5 5 THR CA C 58.883 0.1 1 49 5 5 THR CB C 68.924 0.1 1 50 5 5 THR CG2 C 17.866 0.1 1 51 5 5 THR N N 111.63 0.1 1 52 6 6 THR H H 9.478 0.01 1 53 6 6 THR HA H 4.470 0.01 1 54 6 6 THR HB H 3.879 0.01 1 55 6 6 THR HG2 H 0.990 0.01 1 56 6 6 THR C C 173.829 0.15 1 57 6 6 THR CA C 66.707 0.1 1 58 6 6 THR CB C 70.904 0.1 1 59 6 6 THR CG2 C 19.890 0.1 1 60 6 6 THR N N 125.457 0.1 1 61 7 7 GLU H H 8.637 0.01 1 62 7 7 GLU HA H 4.571 0.01 1 63 7 7 GLU HB2 H 1.924 0.01 . 64 7 7 GLU HB3 H 2.016 0.01 . 65 7 7 GLU HG2 H 2.235 0.01 . 66 7 7 GLU HG3 H 2.392 0.01 . 67 7 7 GLU C C 174.945 0.15 1 68 7 7 GLU CA C 54.420 0.1 1 69 7 7 GLU CB C 32.859 0.1 1 70 7 7 GLU CG C 35.986 0.1 1 71 7 7 GLU N N 128.192 0.1 1 72 8 8 VAL H H 8.608 0.01 1 73 8 8 VAL HA H 4.521 0.01 1 74 8 8 VAL HB H 1.922 0.01 1 75 8 8 VAL HG1 H 0.797 0.01 . 76 8 8 VAL HG2 H 0.628 0.01 . 77 8 8 VAL C C 174.698 0.15 1 78 8 8 VAL CA C 61.527 0.1 1 79 8 8 VAL CB C 33.552 0.1 1 80 8 8 VAL CG1 C 21.000 0.1 . 81 8 8 VAL CG2 C 21.356 0.1 . 82 8 8 VAL N N 123.611 0.1 1 83 9 9 GLU H H 9.019 0.01 1 84 9 9 GLU HA H 4.618 0.01 1 85 9 9 GLU HB2 H 1.843 0.01 . 86 9 9 GLU HB3 H 2.003 0.01 . 87 9 9 GLU HG2 H 2.124 0.01 . 88 9 9 GLU HG3 H 1.923 0.01 . 89 9 9 GLU C C 175.099 0.15 1 90 9 9 GLU CA C 54.260 0.1 1 91 9 9 GLU CB C 32.276 0.1 1 92 9 9 GLU CG C 35.964 0.1 1 93 9 9 GLU N N 129.431 0.1 1 94 10 10 ILE H H 9.071 0.01 1 95 10 10 ILE HA H 3.895 0.01 1 96 10 10 ILE HB H 1.994 0.01 1 97 10 10 ILE HG12 H 1.319 0.01 . 98 10 10 ILE HG13 H 1.496 0.01 . 99 10 10 ILE HG2 H 0.737 0.01 1 100 10 10 ILE HD1 H 0.713 0.01 1 101 10 10 ILE C C 175.75 0.15 1 102 10 10 ILE CA C 61.105 0.1 1 103 10 10 ILE CB C 35.929 0.1 1 104 10 10 ILE CG1 C 27.158 0.1 1 105 10 10 ILE CG2 C 17.156 0.1 1 106 10 10 ILE CD1 C 10.584 0.1 1 107 10 10 ILE N N 127.536 0.1 1 108 11 11 ILE H H 8.859 0.01 1 109 11 11 ILE HA H 4.015 0.01 1 110 11 11 ILE HB H 1.416 0.01 1 111 11 11 ILE HG12 H 1.110 0.01 . 112 11 11 ILE HG13 H 1.393 0.01 . 113 11 11 ILE HG2 H 0.776 0.01 1 114 11 11 ILE HD1 H 0.640 0.01 1 115 11 11 ILE C C 176.373 0.15 1 116 11 11 ILE CA C 62.121 0.1 1 117 11 11 ILE CB C 38.480 0.1 1 118 11 11 ILE CG1 C 27.499 0.1 1 119 11 11 ILE CG2 C 16.915 0.1 1 120 11 11 ILE CD1 C 12.093 0.1 1 121 11 11 ILE N N 130.861 0.1 1 122 12 12 SER H H 7.986 0.01 1 123 12 12 SER HA H 4.578 0.01 1 124 12 12 SER HB2 H 3.685 0.01 . 125 12 12 SER HB3 H 3.631 0.01 . 126 12 12 SER C C 173.432 0.15 1 127 12 12 SER CA C 57.097 0.1 1 128 12 12 SER CB C 64.542 0.1 1 129 12 12 SER N N 113.734 0.1 1 130 13 13 GLU H H 8.821 0.01 1 131 13 13 GLU HA H 4.034 0.01 1 132 13 13 GLU HB2 H 1.850 0.01 . 133 13 13 GLU HB3 H 2.039 0.01 . 134 13 13 GLU HG2 H 2.295 0.01 . 135 13 13 GLU HG3 H 2.244 0.01 . 136 13 13 GLU C C 177.011 0.15 1 137 13 13 GLU CA C 57.294 0.1 1 138 13 13 GLU CB C 30.804 0.1 1 139 13 13 GLU CG C 36.233 0.1 1 140 13 13 GLU N N 126.561 0.1 1 141 14 14 GLY H H 7.815 0.01 1 142 14 14 GLY HA2 H 3.424 0.01 . 143 14 14 GLY HA3 H 3.952 0.01 . 144 14 14 GLY C C 173.951 0.15 1 145 14 14 GLY CA C 43.963 0.1 1 146 14 14 GLY N N 111.117 0.1 1 147 15 15 ASP H H 8.281 0.01 1 148 15 15 ASP HA H 4.124 0.01 1 149 15 15 ASP HB2 H 2.553 0.01 . 150 15 15 ASP HB3 H 2.774 0.01 . 151 15 15 ASP C C 177.903 0.15 1 152 15 15 ASP CA C 54.968 0.1 1 153 15 15 ASP CB C 40.400 0.1 1 154 15 15 ASP N N 119.801 0.1 1 155 16 16 GLY H H 8.471 0.01 1 156 16 16 GLY HA2 H 3.506 0.01 . 157 16 16 GLY HA3 H 3.899 0.01 . 158 16 16 GLY C C 173.426 0.15 1 159 16 16 GLY CA C 45.952 0.1 1 160 16 16 GLY N N 107.514 0.1 1 161 17 17 LYS H H 8.918 0.01 1 162 17 17 LYS HA H 4.464 0.01 1 163 17 17 LYS HB2 H 1.516 0.01 . 164 17 17 LYS HB3 H 1.680 0.01 . 165 17 17 LYS HG2 H 1.336 0.01 . 166 17 17 LYS HG3 H 1.224 0.01 . 167 17 17 LYS HD2 H 1.536 0.01 . 168 17 17 LYS HD3 H 1.584 0.01 . 169 17 17 LYS HE2 H 2.897 0.01 . 170 17 17 LYS HE3 H 2.897 0.01 . 171 17 17 LYS C C 175.94 0.15 1 172 17 17 LYS CA C 57.202 0.1 1 173 17 17 LYS CB C 35.890 0.1 1 174 17 17 LYS CG C 24.704 0.1 1 175 17 17 LYS CD C 28.872 0.1 1 176 17 17 LYS CE C 42.020 0.1 1 177 17 17 LYS N N 119.97 0.1 1 178 18 18 VAL H H 9.000 0.01 1 179 18 18 VAL HA H 4.067 0.01 1 180 18 18 VAL HB H 1.969 0.01 1 181 18 18 VAL HG1 H 0.683 0.01 . 182 18 18 VAL HG2 H 0.810 0.01 . 183 18 18 VAL C C 173.106 0.15 1 184 18 18 VAL CA C 62.916 0.1 1 185 18 18 VAL CB C 31.981 0.1 1 186 18 18 VAL CG1 C 21.184 0.1 . 187 18 18 VAL CG2 C 20.950 0.1 . 188 18 18 VAL N N 124.396 0.1 1 189 19 19 PHE H H 8.141 0.01 1 190 19 19 PHE HA H 5.148 0.01 1 191 19 19 PHE HB2 H 2.502 0.01 . 192 19 19 PHE HB3 H 2.982 0.01 . 193 19 19 PHE HD1 H 6.933 0.01 . 194 19 19 PHE HD2 H 6.933 0.01 . 195 19 19 PHE HE1 H 7.001 0.01 . 196 19 19 PHE HE2 H 7.001 0.01 . 197 19 19 PHE HZ H 7.081 0.01 1 198 19 19 PHE C C 174.172 0.15 1 199 19 19 PHE CA C 53.681 0.1 1 200 19 19 PHE CB C 40.103 0.1 1 201 19 19 PHE CD1 C 132.813 0.1 . 202 19 19 PHE CD2 C 132.813 0.1 . 203 19 19 PHE CE1 C 130.832 0.1 . 204 19 19 PHE CE2 C 130.832 0.1 . 205 19 19 PHE CZ C 128.790 0.1 1 206 19 19 PHE N N 125.307 0.1 1 207 20 20 PRO HA H 4.450 0.01 1 208 20 20 PRO HB2 H 1.500 0.01 . 209 20 20 PRO HB3 H 1.500 0.01 . 210 20 20 PRO HG2 H 1.590 0.01 . 211 20 20 PRO HG3 H 1.860 0.01 . 212 20 20 PRO HD2 H 3.969 0.01 . 213 20 20 PRO HD3 H 4.098 0.01 . 214 20 20 PRO C C 174.764 0.15 1 215 20 20 PRO CA C 62.538 0.1 1 216 20 20 PRO CB C 32.450 0.1 1 217 20 20 PRO CG C 27.997 0.1 1 218 20 20 PRO CD C 51.334 0.1 1 219 21 21 LYS H H 9.258 0.01 1 220 21 21 LYS HA H 4.488 0.01 1 221 21 21 LYS HB2 H 1.649 0.01 . 222 21 21 LYS HB3 H 1.649 0.01 . 223 21 21 LYS HG2 H 1.413 0.01 . 224 21 21 LYS HG3 H 1.335 0.01 . 225 21 21 LYS HD2 H 1.596 0.01 . 226 21 21 LYS HD3 H 1.596 0.01 . 227 21 21 LYS C C 175.556 0.15 1 228 21 21 LYS CA C 53.307 0.1 1 229 21 21 LYS CB C 34.533 0.1 1 230 21 21 LYS CG C 23.888 0.1 1 231 21 21 LYS CD C 28.760 0.1 1 232 21 21 LYS CE C 42.170 0.1 1 233 21 21 LYS N N 123.621 0.1 1 234 22 22 VAL H H 7.912 0.01 1 235 22 22 VAL HA H 3.387 0.01 1 236 22 22 VAL HB H 1.808 0.01 1 237 22 22 VAL HG1 H 0.989 0.01 . 238 22 22 VAL HG2 H 0.778 0.01 . 239 22 22 VAL C C 177.494 0.15 1 240 22 22 VAL CA C 65.564 0.1 1 241 22 22 VAL CB C 31.290 0.1 1 242 22 22 VAL CG1 C 21.977 0.1 . 243 22 22 VAL CG2 C 20.639 0.1 . 244 22 22 VAL N N 118.247 0.1 1 245 23 23 GLY H H 8.923 0.01 1 246 23 23 GLY HA2 H 3.184 0.01 . 247 23 23 GLY HA3 H 4.336 0.01 . 248 23 23 GLY C C 174.352 0.15 1 249 23 23 GLY CA C 44.638 0.1 1 250 23 23 GLY N N 115.678 0.1 1 251 24 24 ASP H H 8.347 0.01 1 252 24 24 ASP HA H 4.749 0.01 1 253 24 24 ASP HB2 H 2.472 0.01 . 254 24 24 ASP HB3 H 2.717 0.01 . 255 24 24 ASP C C 176.219 0.15 1 256 24 24 ASP CA C 54.958 0.1 1 257 24 24 ASP CB C 41.400 0.1 1 258 24 24 ASP N N 122.190 0.1 1 259 25 25 THR H H 8.580 0.01 1 260 25 25 THR HA H 4.878 0.01 1 261 25 25 THR HB H 3.880 0.01 1 262 25 25 THR HG2 H 0.916 0.01 1 263 25 25 THR C C 174.871 0.15 1 264 25 25 THR CA C 62.099 0.1 1 265 25 25 THR CB C 69.731 0.1 1 266 25 25 THR CG2 C 21.220 0.1 1 267 25 25 THR N N 116.222 0.1 1 268 26 26 VAL H H 9.181 0.01 1 269 26 26 VAL HA H 5.005 0.01 1 270 26 26 VAL HB H 1.882 0.01 1 271 26 26 VAL HG1 H 0.786 0.01 . 272 26 26 VAL HG2 H 0.747 0.01 . 273 26 26 VAL C C 173.497 0.15 1 274 26 26 VAL CA C 58.559 0.1 1 275 26 26 VAL CB C 33.829 0.1 1 276 26 26 VAL CG1 C 20.078 0.1 . 277 26 26 VAL CG2 C 22.828 0.1 . 278 26 26 VAL N N 119.464 0.1 1 279 27 27 THR H H 8.017 0.01 1 280 27 27 THR HA H 4.914 0.01 1 281 27 27 THR HB H 3.537 0.01 1 282 27 27 THR HG2 H 0.866 0.01 1 283 27 27 THR C C 174.423 0.15 1 284 27 27 THR CA C 61.634 0.1 1 285 27 27 THR CB C 69.476 0.1 1 286 27 27 THR CG2 C 21.987 0.1 1 287 27 27 THR N N 117.846 0.1 1 288 28 28 ILE H H 9.432 0.01 1 289 28 28 ILE HA H 5.451 0.01 1 290 28 28 ILE HB H 1.694 0.01 1 291 28 28 ILE HG12 H 1.012 0.01 . 292 28 28 ILE HG13 H 1.426 0.01 . 293 28 28 ILE HG2 H 0.635 0.01 1 294 28 28 ILE HD1 H -0.042 0.01 1 295 28 28 ILE C C 174.644 0.15 1 296 28 28 ILE CA C 58.564 0.1 1 297 28 28 ILE CB C 42.851 0.1 1 298 28 28 ILE CG1 C 25.568 0.1 1 299 28 28 ILE CG2 C 17.597 0.1 1 300 28 28 ILE CD1 C 13.329 0.1 1 301 28 28 ILE N N 119.863 0.1 1 302 29 29 HIS H H 8.493 0.01 1 303 29 29 HIS HA H 5.677 0.01 1 304 29 29 HIS HB2 H 2.613 0.01 . 305 29 29 HIS HB3 H 2.731 0.01 . 306 29 29 HIS HD1 H 9.809 0.01 1 307 29 29 HIS HD2 H 6.843 0.01 1 308 29 29 HIS HE1 H 6.914 0.01 1 309 29 29 HIS C C 176.127 0.15 1 310 29 29 HIS CA C 54.105 0.1 1 311 29 29 HIS CB C 35.340 0.1 1 312 29 29 HIS CD2 C 117.417 0.1 1 313 29 29 HIS CE1 C 136.92 0.1 1 314 29 29 HIS N N 119.893 0.1 1 315 30 30 TYR H H 9.494 0.01 1 316 30 30 TYR HA H 6.180 0.01 1 317 30 30 TYR HB2 H 2.615 0.01 . 318 30 30 TYR HB3 H 2.977 0.01 . 319 30 30 TYR HD1 H 6.806 0.01 . 320 30 30 TYR HD2 H 6.806 0.01 . 321 30 30 TYR HE1 H 6.544 0.01 . 322 30 30 TYR HE2 H 6.544 0.01 . 323 30 30 TYR C C 173.946 0.15 1 324 30 30 TYR CA C 56.147 0.1 1 325 30 30 TYR CB C 43.300 0.1 1 326 30 30 TYR CD1 C 132.794 0.1 . 327 30 30 TYR CD2 C 132.794 0.1 . 328 30 30 TYR CE1 C 117.357 0.1 . 329 30 30 TYR CE2 C 117.357 0.1 . 330 30 30 TYR N N 117.285 0.1 1 331 31 31 THR H H 8.708 0.01 1 332 31 31 THR HA H 4.500 0.01 1 333 31 31 THR HB H 4.033 0.01 1 334 31 31 THR HG2 H 1.120 0.01 1 335 31 31 THR C C 172.964 0.15 1 336 31 31 THR CA C 63.287 0.1 1 337 31 31 THR CB C 72.214 0.1 1 338 31 31 THR CG2 C 22.078 0.1 1 339 31 31 THR N N 116.567 0.1 1 340 32 32 GLY H H 9.328 0.01 1 341 32 32 GLY HA2 H 2.185 0.01 . 342 32 32 GLY HA3 H 4.528 0.01 . 343 32 32 GLY C C 171.44 0.15 1 344 32 32 GLY CA C 45.402 0.1 1 345 32 32 GLY N N 116.674 0.1 1 346 33 33 THR H H 9.356 0.01 1 347 33 33 THR HA H 5.180 0.01 1 348 33 33 THR HB H 3.857 0.01 1 349 33 33 THR HG2 H 0.874 0.01 1 350 33 33 THR C C 174.207 0.15 1 351 33 33 THR CA C 59.442 0.1 1 352 33 33 THR CB C 72.535 0.1 1 353 33 33 THR CG2 C 20.997 0.1 1 354 33 33 THR N N 118.263 0.1 1 355 34 34 LEU H H 8.363 0.01 1 356 34 34 LEU HA H 4.807 0.01 1 357 34 34 LEU HB2 H 2.167 0.01 . 358 34 34 LEU HB3 H 1.815 0.01 . 359 34 34 LEU HG H 1.913 0.01 1 360 34 34 LEU HD1 H 0.796 0.01 . 361 34 34 LEU HD2 H 1.022 0.01 . 362 34 34 LEU C C 179.821 0.15 1 363 34 34 LEU CA C 53.776 0.1 1 364 34 34 LEU CB C 41.763 0.1 1 365 34 34 LEU CG C 27.657 0.1 1 366 34 34 LEU CD1 C 23.027 0.1 . 367 34 34 LEU CD2 C 25.582 0.1 . 368 34 34 LEU N N 119.185 0.1 1 369 35 35 GLU H H 9.33 0.01 1 370 35 35 GLU HA H 3.813 0.01 1 371 35 35 GLU HB2 H 2.002 0.01 . 372 35 35 GLU HB3 H 2.002 0.01 . 373 35 35 GLU HG2 H 2.138 0.01 . 374 35 35 GLU HG3 H 2.245 0.01 . 375 35 35 GLU C C 176.683 0.15 1 376 35 35 GLU CA C 59.883 0.1 1 377 35 35 GLU CB C 29.87 0.1 1 378 35 35 GLU CG C 37.43 0.1 1 379 35 35 GLU N N 121.815 0.1 1 380 36 36 ASN H H 7.635 0.01 1 381 36 36 ASN HA H 4.447 0.01 1 382 36 36 ASN HB2 H 2.736 0.01 . 383 36 36 ASN HB3 H 3.170 0.01 . 384 36 36 ASN HD21 H 6.438 0.01 . 385 36 36 ASN HD22 H 7.336 0.01 . 386 36 36 ASN C C 176.36 0.15 1 387 36 36 ASN CA C 52.596 0.1 1 388 36 36 ASN CB C 37.133 0.1 1 389 36 36 ASN CG C 175.806 0.1 1 390 36 36 ASN N N 114.034 0.1 1 391 36 36 ASN ND2 N 107.744 0.1 1 392 37 37 GLY H H 8.087 0.01 1 393 37 37 GLY HA2 H 3.556 0.01 . 394 37 37 GLY HA3 H 4.190 0.01 . 395 37 37 GLY C C 174.002 0.15 1 396 37 37 GLY CA C 45.433 0.1 1 397 37 37 GLY N N 108.017 0.1 1 398 38 38 LYS H H 7.738 0.01 1 399 38 38 LYS HA H 4.107 0.01 1 400 38 38 LYS HB2 H 1.790 0.01 . 401 38 38 LYS HB3 H 1.790 0.01 . 402 38 38 LYS HG2 H 1.326 0.01 . 403 38 38 LYS HG3 H 1.275 0.01 . 404 38 38 LYS HD2 H 1.763 0.01 . 405 38 38 LYS HD3 H 1.763 0.01 . 406 38 38 LYS C C 175.822 0.15 1 407 38 38 LYS CA C 56.745 0.1 1 408 38 38 LYS CB C 32.706 0.1 1 409 38 38 LYS CG C 24.765 0.1 1 410 38 38 LYS CD C 29.049 0.1 1 411 38 38 LYS CE C 42.33 0.1 1 412 38 38 LYS N N 121.296 0.1 1 413 39 39 LYS H H 8.609 0.01 1 414 39 39 LYS HA H 4.472 0.01 1 415 39 39 LYS HB2 H 1.793 0.01 . 416 39 39 LYS HB3 H 1.649 0.01 . 417 39 39 LYS HD2 H 1.650 0.01 . 418 39 39 LYS HD3 H 1.650 0.01 . 419 39 39 LYS HE2 H 2.950 0.01 . 420 39 39 LYS HE3 H 2.950 0.01 . 421 39 39 LYS C C 176.393 0.15 1 422 39 39 LYS CA C 56.553 0.1 1 423 39 39 LYS CB C 32.720 0.1 1 424 39 39 LYS CG C 24.870 0.1 1 425 39 39 LYS CD C 29.097 0.1 1 426 39 39 LYS CE C 42.330 0.1 1 427 39 39 LYS N N 128.544 0.1 1 428 40 40 PHE H H 8.181 0.01 1 429 40 40 PHE HA H 5.088 0.01 1 430 40 40 PHE HB2 H 3.215 0.01 . 431 40 40 PHE HB3 H 2.577 0.01 . 432 40 40 PHE HD1 H 6.936 0.01 . 433 40 40 PHE HD2 H 6.936 0.01 . 434 40 40 PHE HE1 H 7.219 0.01 . 435 40 40 PHE HE2 H 7.219 0.01 . 436 40 40 PHE HZ H 6.747 0.01 1 437 40 40 PHE C C 173.828 0.15 1 438 40 40 PHE CA C 56.213 0.1 1 439 40 40 PHE CB C 41.252 0.1 1 440 40 40 PHE CD1 C 132.790 0.1 . 441 40 40 PHE CD2 C 132.790 0.1 . 442 40 40 PHE CE1 C 131.164 0.1 . 443 40 40 PHE CE2 C 131.164 0.1 . 444 40 40 PHE CZ C 132.783 0.1 1 445 40 40 PHE N N 121.404 0.1 1 446 41 41 ASP H H 6.636 0.01 1 447 41 41 ASP HA H 4.793 0.01 1 448 41 41 ASP HB2 H 2.150 0.01 . 449 41 41 ASP HB3 H 3.364 0.01 . 450 41 41 ASP C C 174.572 0.15 1 451 41 41 ASP CA C 55.093 0.1 1 452 41 41 ASP CB C 44.326 0.1 1 453 41 41 ASP N N 117.975 0.1 1 454 42 42 SER H H 8.149 0.01 1 455 42 42 SER HA H 4.640 0.01 1 456 42 42 SER HB2 H 3.555 0.01 . 457 42 42 SER HB3 H 3.977 0.01 . 458 42 42 SER C C 175.127 0.15 1 459 42 42 SER CA C 56.969 0.1 1 460 42 42 SER CB C 64.711 0.1 1 461 42 42 SER N N 118.819 0.1 1 462 43 43 SER H H 7.834 0.01 1 463 43 43 SER HA H 3.974 0.01 1 464 43 43 SER HB2 H 3.565 0.01 . 465 43 43 SER HB3 H 3.565 0.01 . 466 43 43 SER C C 176.789 0.15 1 467 43 43 SER CA C 61.708 0.1 1 468 43 43 SER CB C 64.679 0.1 1 469 43 43 SER N N 125.092 0.1 1 470 44 44 ARG H H 7.454 0.01 1 471 44 44 ARG HA H 3.502 0.01 1 472 44 44 ARG HB2 H 1.272 0.01 . 473 44 44 ARG HB3 H 1.272 0.01 . 474 44 44 ARG HG2 H 0.931 0.01 . 475 44 44 ARG HG3 H 0.520 0.01 . 476 44 44 ARG HD2 H 2.666 0.01 . 477 44 44 ARG HD3 H 2.666 0.01 . 478 44 44 ARG C C 179.574 0.15 1 479 44 44 ARG CA C 58.947 0.1 1 480 44 44 ARG CB C 28.517 0.1 1 481 44 44 ARG CG C 28.661 0.1 1 482 44 44 ARG CD C 42.666 0.1 1 483 44 44 ARG N N 123.713 0.1 1 484 45 45 ASP H H 7.154 0.01 1 485 45 45 ASP HA H 4.226 0.01 1 486 45 45 ASP HB2 H 2.584 0.01 . 487 45 45 ASP HB3 H 2.705 0.01 . 488 45 45 ASP C C 177.093 0.15 1 489 45 45 ASP CA C 56.395 0.1 1 490 45 45 ASP CB C 40.084 0.1 1 491 45 45 ASP N N 118.546 0.1 1 492 46 46 ARG H H 6.932 0.01 1 493 46 46 ARG HA H 4.333 0.01 1 494 46 46 ARG HB2 H 2.058 0.01 . 495 46 46 ARG HB3 H 1.931 0.01 . 496 46 46 ARG HG2 H 1.792 0.01 . 497 46 46 ARG HG3 H 1.606 0.01 . 498 46 46 ARG HD2 H 3.212 0.01 . 499 46 46 ARG HD3 H 3.493 0.01 . 500 46 46 ARG C C 177.108 0.15 1 501 46 46 ARG CA C 57.053 0.1 1 502 46 46 ARG CB C 31.621 0.1 1 503 46 46 ARG CG C 29.065 0.1 1 504 46 46 ARG CD C 43.721 0.1 1 505 46 46 ARG N N 115.726 0.1 1 506 47 47 GLY H H 7.609 0.01 1 507 47 47 GLY HA2 H 3.758 0.01 . 508 47 47 GLY HA3 H 4.079 0.01 . 509 47 47 GLY C C 173.379 0.15 1 510 47 47 GLY CA C 45.840 0.1 1 511 47 47 GLY N N 106.584 0.1 1 512 48 48 LYS H H 7.224 0.01 1 513 48 48 LYS HA H 4.879 0.01 1 514 48 48 LYS HB2 H 1.756 0.01 . 515 48 48 LYS HB3 H 1.618 0.01 . 516 48 48 LYS HG2 H 1.390 0.01 . 517 48 48 LYS HG3 H 1.390 0.01 . 518 48 48 LYS HD2 H 1.641 0.01 . 519 48 48 LYS HD3 H 1.641 0.01 . 520 48 48 LYS C C 172.264 0.15 1 521 48 48 LYS CA C 52.973 0.1 1 522 48 48 LYS CB C 35.036 0.1 1 523 48 48 LYS CG C 23.862 0.1 1 524 48 48 LYS CD C 29.307 0.1 1 525 48 48 LYS CE C 42.17 0.1 1 526 48 48 LYS N N 117.493 0.1 1 527 49 49 PRO HA H 3.743 0.01 1 528 49 49 PRO HB2 H 1.082 0.01 . 529 49 49 PRO HB3 H 1.306 0.01 . 530 49 49 PRO HG2 H 1.237 0.01 . 531 49 49 PRO HG3 H 1.586 0.01 . 532 49 49 PRO HD2 H 3.487 0.01 . 533 49 49 PRO HD3 H 3.548 0.01 . 534 49 49 PRO C C 174.197 0.15 1 535 49 49 PRO CA C 62.435 0.1 1 536 49 49 PRO CB C 32.347 0.1 1 537 49 49 PRO CG C 26.356 0.1 1 538 49 49 PRO CD C 50.415 0.1 1 539 50 50 PHE H H 9.000 0.01 1 540 50 50 PHE HA H 4.741 0.01 1 541 50 50 PHE HB2 H 3.027 0.01 . 542 50 50 PHE HB3 H 3.331 0.01 . 543 50 50 PHE HD1 H 7.243 0.01 . 544 50 50 PHE HD2 H 7.243 0.01 . 545 50 50 PHE HE1 H 7.389 0.01 . 546 50 50 PHE HE2 H 7.389 0.01 . 547 50 50 PHE HZ H 7.376 0.01 1 548 50 50 PHE C C 173.156 0.15 1 549 50 50 PHE CA C 57.263 0.1 1 550 50 50 PHE CB C 42.868 0.1 1 551 50 50 PHE CD1 C 131.741 0.1 . 552 50 50 PHE CD2 C 131.741 0.1 . 553 50 50 PHE CE1 C 131.231 0.1 . 554 50 50 PHE CE2 C 131.231 0.1 . 555 50 50 PHE CZ C 131.853 0.1 1 556 50 50 PHE N N 123.625 0.1 1 557 51 51 GLN H H 7.487 0.01 1 558 51 51 GLN HA H 5.662 0.01 1 559 51 51 GLN HB2 H 1.527 0.01 . 560 51 51 GLN HB3 H 1.592 0.01 . 561 51 51 GLN HG2 H 1.972 0.01 . 562 51 51 GLN HG3 H 2.138 0.01 . 563 51 51 GLN HE21 H 6.681 0.01 . 564 51 51 GLN HE22 H 7.173 0.01 . 565 51 51 GLN C C 174.146 0.15 1 566 51 51 GLN CA C 53.357 0.1 1 567 51 51 GLN CB C 32.453 0.1 1 568 51 51 GLN CG C 34.442 0.1 1 569 51 51 GLN CD C 180.784 0.1 1 570 51 51 GLN N N 125.003 0.1 1 571 51 51 GLN NE2 N 112.762 0.1 1 572 52 52 CYS H H 8.250 0.01 1 573 52 52 CYS HA H 4.682 0.01 1 574 52 52 CYS HB2 H 2.842 0.01 . 575 52 52 CYS HB3 H 2.884 0.01 . 576 52 52 CYS C C 171.858 0.15 1 577 52 52 CYS CA C 55.190 0.1 1 578 52 52 CYS CB C 31.219 0.1 1 579 52 52 CYS N N 114.116 0.1 1 580 53 53 THR H H 8.981 0.01 1 581 53 53 THR HA H 4.728 0.01 1 582 53 53 THR HB H 3.691 0.01 1 583 53 53 THR HG2 H 0.951 0.01 1 584 53 53 THR C C 173.731 0.15 1 585 53 53 THR CA C 62.550 0.1 1 586 53 53 THR CB C 68.481 0.1 1 587 53 53 THR CG2 C 22.573 0.1 1 588 53 53 THR N N 119.127 0.1 1 589 54 54 ILE H H 8.994 0.01 1 590 54 54 ILE HA H 4.533 0.01 1 591 54 54 ILE HB H 1.580 0.01 1 592 54 54 ILE HG12 H 1.085 0.01 . 593 54 54 ILE HG13 H 1.341 0.01 . 594 54 54 ILE HG2 H 0.786 0.01 1 595 54 54 ILE HD1 H 0.938 0.01 1 596 54 54 ILE C C 173.768 0.15 1 597 54 54 ILE CA C 56.148 0.1 1 598 54 54 ILE CB C 42.540 0.1 1 599 54 54 ILE CG1 C 29.991 0.1 1 600 54 54 ILE CG2 C 20.078 0.1 1 601 54 54 ILE CD1 C 13.347 0.1 1 602 54 54 ILE N N 128.684 0.1 1 603 55 55 GLY H H 8.749 0.01 1 604 55 55 GLY HA2 H 4.063 0.01 . 605 55 55 GLY HA3 H 3.498 0.01 . 606 55 55 GLY C C 173.635 0.15 1 607 55 55 GLY CA C 45.92 0.1 1 608 55 55 GLY N N 113.545 0.1 1 609 56 56 VAL H H 8.140 0.01 1 610 56 56 VAL HA H 4.502 0.01 1 611 56 56 VAL HB H 2.202 0.01 1 612 56 56 VAL HG1 H 0.568 0.01 . 613 56 56 VAL HG2 H -0.066 0.01 . 614 56 56 VAL C C 175.704 0.15 1 615 56 56 VAL CA C 59.677 0.1 1 616 56 56 VAL CB C 32.581 0.1 1 617 56 56 VAL CG1 C 20.493 0.1 . 618 56 56 VAL CG2 C 16.912 0.1 . 619 56 56 VAL N N 110.527 0.1 1 620 57 57 GLY H H 8.900 0.01 1 621 57 57 GLY HA2 H 4.010 0.01 . 622 57 57 GLY HA3 H 4.099 0.01 . 623 57 57 GLY C C 175.877 0.15 1 624 57 57 GLY CA C 46.088 0.1 1 625 57 57 GLY N N 112.852 0.1 1 626 58 58 HIS H H 9.360 0.01 1 627 58 58 HIS HA H 4.685 0.01 1 628 58 58 HIS HB2 H 3.414 0.01 . 629 58 58 HIS HB3 H 2.949 0.01 . 630 58 58 HIS HD2 H 6.651 0.01 1 631 58 58 HIS HE1 H 7.858 0.01 1 632 58 58 HIS C C 173.95 0.15 1 633 58 58 HIS CA C 55.490 0.1 1 634 58 58 HIS CB C 31.272 0.1 1 635 58 58 HIS CD2 C 116.646 0.1 1 636 58 58 HIS CE1 C 137.875 0.1 1 637 58 58 HIS N N 120.223 0.1 1 638 59 59 VAL H H 7.088 0.01 1 639 59 59 VAL HA H 4.517 0.01 1 640 59 59 VAL HB H 1.908 0.01 1 641 59 59 VAL HG1 H 1.140 0.01 . 642 59 59 VAL HG2 H 0.897 0.01 . 643 59 59 VAL C C 174.748 0.15 1 644 59 59 VAL CA C 58.085 0.1 1 645 59 59 VAL CB C 36.600 0.1 1 646 59 59 VAL CG1 C 23.240 0.1 . 647 59 59 VAL CG2 C 19.570 0.1 . 648 59 59 VAL N N 109.698 0.1 1 649 60 60 ILE H H 6.872 0.01 1 650 60 60 ILE HA H 3.710 0.01 1 651 60 60 ILE HB H 1.856 0.01 1 652 60 60 ILE HG12 H 0.034 0.01 . 653 60 60 ILE HG13 H 0.627 0.01 . 654 60 60 ILE HG2 H 0.002 0.01 1 655 60 60 ILE HD1 H 0.252 0.01 1 656 60 60 ILE C C 176.206 0.15 1 657 60 60 ILE CA C 62.326 0.1 1 658 60 60 ILE CB C 38.058 0.1 1 659 60 60 ILE CG1 C 24.196 0.1 1 660 60 60 ILE CG2 C 17.302 0.1 1 661 60 60 ILE CD1 C 14.307 0.1 1 662 60 60 ILE N N 111.334 0.1 1 663 61 61 LYS H H 8.710 0.01 1 664 61 61 LYS HA H 4.120 0.01 1 665 61 61 LYS HB2 H 1.577 0.01 . 666 61 61 LYS HB3 H 1.744 0.01 . 667 61 61 LYS HG2 H 1.372 0.01 . 668 61 61 LYS HG3 H 1.443 0.01 . 669 61 61 LYS HD2 H 1.633 0.01 . 670 61 61 LYS HD3 H 1.760 0.01 . 671 61 61 LYS HE2 H 2.900 0.01 . 672 61 61 LYS HE3 H 2.900 0.01 . 673 61 61 LYS C C 179.078 0.15 1 674 61 61 LYS CA C 59.170 0.1 1 675 61 61 LYS CB C 31.704 0.1 1 676 61 61 LYS CG C 24.422 0.1 1 677 61 61 LYS CD C 29.049 0.1 1 678 61 61 LYS CE C 42.02 0.1 1 679 61 61 LYS N N 125.809 0.1 1 680 62 62 GLY H H 9.316 0.01 1 681 62 62 GLY HA2 H 4.032 0.01 . 682 62 62 GLY HA3 H 3.776 0.01 . 683 62 62 GLY C C 176.65 0.15 1 684 62 62 GLY CA C 48.346 0.1 1 685 62 62 GLY N N 101.362 0.1 1 686 63 63 TRP H H 7.493 0.01 1 687 63 63 TRP HA H 4.320 0.01 1 688 63 63 TRP HB2 H 3.198 0.01 . 689 63 63 TRP HB3 H 2.749 0.01 . 690 63 63 TRP HD1 H 6.139 0.01 1 691 63 63 TRP HE1 H 5.242 0.01 1 692 63 63 TRP HE3 H 6.981 0.01 1 693 63 63 TRP HZ2 H 5.759 0.01 1 694 63 63 TRP HZ3 H 6.710 0.01 1 695 63 63 TRP HH2 H 5.533 0.01 1 696 63 63 TRP C C 176.901 0.15 1 697 63 63 TRP CA C 59.454 0.1 1 698 63 63 TRP CB C 29.279 0.1 1 699 63 63 TRP CD1 C 120.721 0.1 1 700 63 63 TRP CE3 C 119.357 0.1 1 701 63 63 TRP CZ2 C 113.018 0.1 1 702 63 63 TRP CZ3 C 121.487 0.1 1 703 63 63 TRP CH2 C 124.159 0.1 1 704 63 63 TRP N N 119.341 0.1 1 705 63 63 TRP NE1 N 117.718 0.1 1 706 64 64 ASP H H 7.170 0.01 1 707 64 64 ASP HA H 4.396 0.01 1 708 64 64 ASP HB2 H 2.817 0.01 . 709 64 64 ASP HB3 H 2.500 0.01 . 710 64 64 ASP C C 177.709 0.15 1 711 64 64 ASP CA C 57.772 0.1 1 712 64 64 ASP CB C 40.570 0.1 1 713 64 64 ASP N N 121.142 0.1 1 714 65 65 ILE H H 8.092 0.01 1 715 65 65 ILE HA H 3.845 0.01 1 716 65 65 ILE HB H 1.593 0.01 1 717 65 65 ILE HG12 H 1.501 0.01 . 718 65 65 ILE HG13 H 0.973 0.01 . 719 65 65 ILE HG2 H 0.771 0.01 1 720 65 65 ILE HD1 H 0.713 0.01 1 721 65 65 ILE C C 178.504 0.15 1 722 65 65 ILE CA C 63.423 0.1 1 723 65 65 ILE CB C 39.536 0.1 1 724 65 65 ILE CG1 C 27.676 0.1 1 725 65 65 ILE CG2 C 16.995 0.1 1 726 65 65 ILE CD1 C 14.014 0.1 1 727 65 65 ILE N N 114.188 0.1 1 728 66 66 GLY H H 8.065 0.01 1 729 66 66 GLY HA2 H 3.346 0.01 . 730 66 66 GLY HA3 H 3.765 0.01 . 731 66 66 GLY C C 173.719 0.15 1 732 66 66 GLY CA C 46.924 0.1 1 733 66 66 GLY N N 106.154 0.1 1 734 67 67 ILE H H 8.431 0.01 1 735 67 67 ILE HA H 3.715 0.01 1 736 67 67 ILE HB H 2.103 0.01 1 737 67 67 ILE HG12 H 0.587 0.01 . 738 67 67 ILE HG13 H 1.405 0.01 . 739 67 67 ILE HG2 H 0.675 0.01 1 740 67 67 ILE HD1 H 0.076 0.01 1 741 67 67 ILE C C 174.733 0.15 1 742 67 67 ILE CA C 66.841 0.1 1 743 67 67 ILE CB C 34.222 0.1 1 744 67 67 ILE CG1 C 30.732 0.1 1 745 67 67 ILE CG2 C 17.737 0.1 1 746 67 67 ILE CD1 C 11.896 0.1 1 747 67 67 ILE N N 119.609 0.1 1 748 68 68 PRO HA H 4.246 0.01 1 749 68 68 PRO HB2 H 1.482 0.01 . 750 68 68 PRO HB3 H 2.430 0.01 . 751 68 68 PRO HG2 H 2.125 0.01 . 752 68 68 PRO HG3 H 1.260 0.01 . 753 68 68 PRO HD2 H 3.072 0.01 . 754 68 68 PRO HD3 H 3.444 0.01 . 755 68 68 PRO C C 175.283 0.15 1 756 68 68 PRO CA C 65.410 0.1 1 757 68 68 PRO CB C 31.243 0.1 1 758 68 68 PRO CG C 28.536 0.1 1 759 68 68 PRO CD C 51.339 0.1 1 760 69 69 LYS H H 7.075 0.01 1 761 69 69 LYS HA H 4.131 0.01 1 762 69 69 LYS HB2 H 1.931 0.01 . 763 69 69 LYS HB3 H 1.931 0.01 . 764 69 69 LYS HG2 H 1.366 0.01 . 765 69 69 LYS HG3 H 1.555 0.01 . 766 69 69 LYS HD2 H 1.760 0.01 . 767 69 69 LYS HD3 H 1.760 0.01 . 768 69 69 LYS C C 175.62 0.15 1 769 69 69 LYS CA C 56.505 0.1 1 770 69 69 LYS CB C 31.639 0.1 1 771 69 69 LYS CG C 25.559 0.1 1 772 69 69 LYS CD C 29.05 0.1 1 773 69 69 LYS CE C 42.02 0.1 1 774 69 69 LYS N N 112.736 0.1 1 775 70 70 LEU H H 8.053 0.01 1 776 70 70 LEU HA H 4.272 0.01 1 777 70 70 LEU HB2 H 1.932 0.01 . 778 70 70 LEU HB3 H 1.224 0.01 . 779 70 70 LEU HG H 1.727 0.01 1 780 70 70 LEU HD1 H 0.563 0.01 . 781 70 70 LEU HD2 H 0.504 0.01 . 782 70 70 LEU C C 173.053 0.15 1 783 70 70 LEU CA C 54.511 0.1 1 784 70 70 LEU CB C 42.738 0.1 1 785 70 70 LEU CG C 27.885 0.1 1 786 70 70 LEU CD1 C 24.997 0.1 . 787 70 70 LEU CD2 C 24.392 0.1 . 788 70 70 LEU N N 121.261 0.1 1 789 71 71 SER H H 6.965 0.01 1 790 71 71 SER HA H 4.548 0.01 1 791 71 71 SER HB2 H 2.259 0.01 . 792 71 71 SER HB3 H 3.376 0.01 . 793 71 71 SER C C 177.831 0.15 1 794 71 71 SER CA C 55.158 0.1 1 795 71 71 SER CB C 64.297 0.1 1 796 71 71 SER N N 108.531 0.1 1 797 72 72 VAL H H 8.178 0.01 1 798 72 72 VAL HA H 2.983 0.01 1 799 72 72 VAL HB H 1.936 0.01 1 800 72 72 VAL HG1 H 0.718 0.01 . 801 72 72 VAL HG2 H 0.772 0.01 . 802 72 72 VAL C C 175.888 0.15 1 803 72 72 VAL CA C 67.202 0.1 1 804 72 72 VAL CB C 31.070 0.1 1 805 72 72 VAL CG1 C 21.314 0.1 . 806 72 72 VAL CG2 C 23.878 0.1 . 807 72 72 VAL N N 123.84 0.1 1 808 73 73 GLY H H 8.825 0.01 1 809 73 73 GLY HA2 H 3.799 0.01 . 810 73 73 GLY HA3 H 4.387 0.01 . 811 73 73 GLY C C 175.096 0.15 1 812 73 73 GLY CA C 44.265 0.1 1 813 73 73 GLY N N 115.824 0.1 1 814 74 74 SER H H 8.287 0.01 1 815 74 74 SER HA H 4.447 0.01 1 816 74 74 SER HB2 H 3.883 0.01 . 817 74 74 SER HB3 H 3.777 0.01 . 818 74 74 SER C C 172.559 0.15 1 819 74 74 SER CA C 58.957 0.1 1 820 74 74 SER CB C 65.544 0.1 1 821 74 74 SER N N 116.869 0.1 1 822 75 75 GLN H H 8.610 0.01 1 823 75 75 GLN HA H 5.376 0.01 1 824 75 75 GLN HB2 H 1.936 0.01 . 825 75 75 GLN HB3 H 1.751 0.01 . 826 75 75 GLN HG2 H 2.282 0.01 . 827 75 75 GLN HG3 H 2.011 0.01 . 828 75 75 GLN HE21 H 6.436 0.01 . 829 75 75 GLN HE22 H 7.984 0.01 . 830 75 75 GLN C C 175.271 0.15 1 831 75 75 GLN CA C 54.169 0.1 1 832 75 75 GLN CB C 31.065 0.1 1 833 75 75 GLN CG C 33.35 0.1 1 834 75 75 GLN CD C 179.145 0.15 1 835 75 75 GLN N N 120.109 0.15 1 836 75 75 GLN NE2 N 111.992 0.15 1 837 76 76 ALA H H 9.513 0.01 1 838 76 76 ALA HA H 5.112 0.01 1 839 76 76 ALA HB H 1.149 0.01 1 840 76 76 ALA C C 173.717 0.15 1 841 76 76 ALA CA C 50.840 0.1 1 842 76 76 ALA CB C 26.074 0.1 1 843 76 76 ALA N N 126.905 0.1 1 844 77 77 LYS H H 9.249 0.01 1 845 77 77 LYS HA H 5.428 0.01 1 846 77 77 LYS HB2 H 1.674 0.01 . 847 77 77 LYS HB3 H 1.674 0.01 . 848 77 77 LYS HG2 H 1.157 0.01 . 849 77 77 LYS HG3 H 1.327 0.01 . 850 77 77 LYS HD2 H 1.545 0.01 . 851 77 77 LYS HD3 H 1.545 0.01 . 852 77 77 LYS HE2 H 2.77 0.01 . 853 77 77 LYS HE3 H 2.77 0.01 . 854 77 77 LYS C C 175.922 0.15 1 855 77 77 LYS CA C 54.685 0.1 1 856 77 77 LYS CB C 35.044 0.1 1 857 77 77 LYS CG C 24.663 0.1 1 858 77 77 LYS CD C 29.259 0.1 1 859 77 77 LYS CE C 41.52 0.1 1 860 77 77 LYS N N 121.682 0.1 1 861 78 78 LEU H H 9.876 0.01 1 862 78 78 LEU HA H 5.428 0.01 1 863 78 78 LEU HB2 H 1.469 0.01 . 864 78 78 LEU HB3 H 1.757 0.01 . 865 78 78 LEU HG H 1.637 0.01 1 866 78 78 LEU HD1 H 0.636 0.01 . 867 78 78 LEU HD2 H 0.620 0.01 . 868 78 78 LEU C C 175.526 0.15 1 869 78 78 LEU CA C 53.774 0.1 1 870 78 78 LEU CB C 44.341 0.1 1 871 78 78 LEU CG C 29.098 0.1 1 872 78 78 LEU CD1 C 26.222 0.1 . 873 78 78 LEU CD2 C 24.872 0.1 . 874 78 78 LEU N N 129.674 0.1 1 875 79 79 THR H H 8.841 0.01 1 876 79 79 THR HA H 4.872 0.01 1 877 79 79 THR HB H 4.022 0.01 1 878 79 79 THR HG2 H 0.947 0.01 1 879 79 79 THR C C 173.886 0.15 1 880 79 79 THR CA C 63.018 0.1 1 881 79 79 THR CB C 68.813 0.1 1 882 79 79 THR CG2 C 20.791 0.1 1 883 79 79 THR N N 121.644 0.1 1 884 80 80 ILE H H 9.627 0.01 1 885 80 80 ILE HA H 4.756 0.01 1 886 80 80 ILE HB H 1.851 0.01 1 887 80 80 ILE HG12 H 1.426 0.01 . 888 80 80 ILE HG13 H 1.647 0.01 . 889 80 80 ILE HG2 H 0.920 0.01 1 890 80 80 ILE HD1 H 0.934 0.01 1 891 80 80 ILE C C 172.923 0.15 1 892 80 80 ILE CA C 57.290 0.1 1 893 80 80 ILE CB C 41.732 0.1 1 894 80 80 ILE CG1 C 25.624 0.1 1 895 80 80 ILE CG2 C 17.861 0.1 1 896 80 80 ILE CD1 C 16.241 0.1 1 897 80 80 ILE N N 128.127 0.1 1 898 81 81 PRO HA H 4.511 0.01 1 899 81 81 PRO HB2 H 1.810 0.01 . 900 81 81 PRO HB3 H 2.280 0.01 . 901 81 81 PRO HG2 H 0.896 0.01 . 902 81 81 PRO HG3 H 0.896 0.01 . 903 81 81 PRO HD2 H 3.193 0.01 . 904 81 81 PRO HD3 H 3.193 0.01 . 905 81 81 PRO C C 177.453 0.15 1 906 81 81 PRO CA C 61.585 0.1 1 907 81 81 PRO CB C 32.810 0.1 1 908 81 81 PRO CG C 26.626 0.1 1 909 81 81 PRO CD C 50.031 0.1 1 910 82 82 GLY H H 8.858 0.01 1 911 82 82 GLY HA2 H 3.333 0.01 . 912 82 82 GLY HA3 H 3.819 0.01 . 913 82 82 GLY C C 177.255 0.15 1 914 82 82 GLY CA C 48.192 0.1 1 915 82 82 GLY N N 106.889 0.1 1 916 83 83 HIS H H 7.837 0.01 1 917 83 83 HIS HA H 4.431 0.01 1 918 83 83 HIS HB2 H 3.241 0.01 . 919 83 83 HIS HB3 H 2.925 0.01 . 920 83 83 HIS HD2 H 7.022 0.01 1 921 83 83 HIS HE1 H 7.690 0.01 1 922 83 83 HIS C C 176.502 0.15 1 923 83 83 HIS CA C 58.127 0.1 1 924 83 83 HIS CB C 29.345 0.1 1 925 83 83 HIS CD2 C 117.868 0.1 1 926 83 83 HIS CE1 C 140.105 0.1 1 927 83 83 HIS N N 116.225 0.1 1 928 84 84 GLU H H 7.489 0.01 1 929 84 84 GLU HA H 4.213 0.01 1 930 84 84 GLU HB2 H 1.245 0.01 . 931 84 84 GLU HB3 H 1.787 0.01 . 932 84 84 GLU HG2 H 1.744 0.01 . 933 84 84 GLU C C 172.554 0.15 1 934 84 84 GLU CA C 54.823 0.1 1 935 84 84 GLU CB C 29.834 0.1 1 936 84 84 GLU CG C 35.637 0.1 1 937 84 84 GLU N N 121.21 0.1 1 938 85 85 ALA H H 7.526 0.01 1 939 85 85 ALA HA H 4.236 0.01 1 940 85 85 ALA HB H 1.292 0.01 1 941 85 85 ALA C C 176.381 0.15 1 942 85 85 ALA CA C 51.341 0.1 1 943 85 85 ALA CB C 18.841 0.1 1 944 85 85 ALA N N 124.54 0.1 1 945 86 86 TYR H H 9.195 0.01 1 946 86 86 TYR HA H 4.433 0.01 1 947 86 86 TYR HB2 H 2.702 0.01 . 948 86 86 TYR HB3 H 3.233 0.01 . 949 86 86 TYR HD1 H 7.100 0.01 . 950 86 86 TYR HD2 H 7.100 0.01 . 951 86 86 TYR HE1 H 6.514 0.01 . 952 86 86 TYR HE2 H 6.514 0.01 . 953 86 86 TYR C C 176.409 0.15 1 954 86 86 TYR CA C 58.883 0.1 1 955 86 86 TYR CB C 37.909 0.1 1 956 86 86 TYR CD1 C 132.674 0.1 . 957 86 86 TYR CD2 C 132.674 0.1 . 958 86 86 TYR CE1 C 117.557 0.1 . 959 86 86 TYR CE2 C 117.557 0.1 . 960 86 86 TYR N N 122.197 0.1 1 961 87 87 GLY H H 8.472 0.01 1 962 87 87 GLY HA2 H 3.880 0.01 . 963 87 87 GLY HA3 H 3.880 0.01 . 964 87 87 GLY C C 175.921 0.15 1 965 87 87 GLY CA C 46.08 0.1 1 966 87 87 GLY N N 108.995 0.1 1 967 88 88 SER HA H 4.103 0.01 1 968 88 88 SER HB2 H 3.717 0.01 . 969 88 88 SER HB3 H 3.791 0.01 . 970 88 88 SER C C 174.028 0.15 1 971 88 88 SER CA C 60.431 0.1 1 972 88 88 SER CB C 62.944 0.1 1 973 89 89 ARG H H 7.791 0.01 1 974 89 89 ARG HA H 4.098 0.01 1 975 89 89 ARG HB2 H 1.638 0.01 . 976 89 89 ARG HB3 H 1.850 0.01 . 977 89 89 ARG HG2 H 1.626 0.01 . 978 89 89 ARG HG3 H 1.287 0.01 . 979 89 89 ARG HD2 H 2.854 0.01 . 980 89 89 ARG HD3 H 2.947 0.01 . 981 89 89 ARG C C 178.508 0.15 1 982 89 89 ARG CA C 57.546 0.1 1 983 89 89 ARG CB C 30.909 0.1 1 984 89 89 ARG CG C 27.533 0.1 1 985 89 89 ARG CD C 43.534 0.1 1 986 89 89 ARG N N 117.55 0.1 1 987 90 90 GLY H H 7.030 0.01 1 988 90 90 GLY HA2 H 3.555 0.01 . 989 90 90 GLY HA3 H 3.555 0.01 . 990 90 90 GLY C C 171.733 0.15 1 991 90 90 GLY CA C 45.43 0.1 1 992 90 90 GLY N N 103.649 0.1 1 993 91 91 PHE H H 8.848 0.01 1 994 91 91 PHE HA H 4.639 0.01 1 995 91 91 PHE HB2 H 2.521 0.01 . 996 91 91 PHE HB3 H 2.521 0.01 . 997 91 91 PHE HD1 H 6.522 0.01 . 998 91 91 PHE HD2 H 6.522 0.01 . 999 91 91 PHE HE1 H 6.664 0.01 . 1000 91 91 PHE HE2 H 6.664 0.01 . 1001 91 91 PHE HZ H 6.758 0.01 1 1002 91 91 PHE CA C 55.820 0.1 1 1003 91 91 PHE CB C 41.497 0.1 1 1004 91 91 PHE CD1 C 131.495 0.1 . 1005 91 91 PHE N N 123.488 0.1 1 1006 92 92 PRO HA H 4.011 0.01 1 1007 92 92 PRO HB2 H 1.640 0.01 . 1008 92 92 PRO HB3 H 1.640 0.01 . 1009 92 92 PRO HG2 H 1.475 0.01 . 1010 92 92 PRO HG3 H 1.507 0.01 . 1011 92 92 PRO HD2 H 2.583 0.01 . 1012 92 92 PRO HD3 H 3.278 0.01 . 1013 92 92 PRO C C 175.229 0.15 1 1014 92 92 PRO CA C 64.873 0.1 1 1015 92 92 PRO CB C 31.660 0.1 1 1016 92 92 PRO CG C 26.560 0.1 1 1017 92 92 PRO CD C 51.040 0.1 1 1018 93 93 GLY H H 8.453 0.1 1 1019 93 93 GLY C C 173.662 0.15 1 1020 93 93 GLY CA C 45.370 0.1 1 1021 93 93 GLY N N 110.843 0.1 1 1022 94 94 LEU H H 8.106 0.01 1 1023 94 94 LEU HA H 4.643 0.01 1 1024 94 94 LEU HB2 H 1.415 0.01 . 1025 94 94 LEU HB3 H 1.415 0.01 . 1026 94 94 LEU HG H 1.463 0.01 1 1027 94 94 LEU HD1 H 0.847 0.01 . 1028 94 94 LEU HD2 H 0.782 0.01 . 1029 94 94 LEU C C 175.153 0.15 1 1030 94 94 LEU CA C 56.387 0.1 1 1031 94 94 LEU CB C 47.699 0.1 1 1032 94 94 LEU CG C 26.991 0.1 1 1033 94 94 LEU CD1 C 24.293 0.1 . 1034 94 94 LEU CD2 C 24.142 0.1 . 1035 94 94 LEU N N 120.143 0.1 1 1036 95 95 ILE H H 8.540 0.01 1 1037 95 95 ILE HA H 4.505 0.01 1 1038 95 95 ILE HB H 1.326 0.01 1 1039 95 95 ILE HG12 H 0.142 0.01 . 1040 95 95 ILE HG13 H 0.896 0.01 . 1041 95 95 ILE HG2 H 0.841 0.01 1 1042 95 95 ILE HD1 H -0.089 0.01 1 1043 95 95 ILE C C 177.82 0.15 1 1044 95 95 ILE CA C 57.363 0.1 1 1045 95 95 ILE CB C 41.751 0.1 1 1046 95 95 ILE CG1 C 26.624 0.1 1 1047 95 95 ILE CG2 C 17.948 0.1 1 1048 95 95 ILE CD1 C 13.243 0.1 1 1049 95 95 ILE N N 117.429 0.1 1 1050 96 96 PRO HB2 H 1.820 0.01 . 1051 96 96 PRO HB3 H 2.369 0.01 . 1052 96 96 PRO HG2 H 1.934 0.01 . 1053 96 96 PRO HG3 H 1.934 0.01 . 1054 96 96 PRO HD2 H 3.426 0.01 . 1055 96 96 PRO HD3 H 3.787 0.01 . 1056 96 96 PRO CB C 30.919 0.1 1 1057 96 96 PRO CG C 26.570 0.1 1 1058 96 96 PRO CD C 50.779 0.1 1 1059 97 97 PRO HA H 3.725 0.01 1 1060 97 97 PRO HB2 H 1.570 0.01 . 1061 97 97 PRO HB3 H 2.349 0.01 . 1062 97 97 PRO HG2 H 1.960 0.01 . 1063 97 97 PRO HG3 H 1.790 0.01 . 1064 97 97 PRO C C 175.592 0.15 1 1065 97 97 PRO CA C 63.972 0.1 1 1066 97 97 PRO CB C 32.409 0.1 1 1067 97 97 PRO CG C 27.995 0.1 1 1068 98 98 ASP H H 8.409 0.01 1 1069 98 98 ASP HA H 3.851 0.01 1 1070 98 98 ASP HB2 H 2.579 0.01 . 1071 98 98 ASP HB3 H 2.767 0.01 . 1072 98 98 ASP C C 174.541 0.15 1 1073 98 98 ASP CA C 55.295 0.1 1 1074 98 98 ASP CB C 39.224 0.1 1 1075 98 98 ASP N N 118.755 0.1 1 1076 99 99 ALA H H 7.290 0.01 1 1077 99 99 ALA HA H 4.138 0.01 1 1078 99 99 ALA HB H 1.179 0.01 1 1079 99 99 ALA C C 176.534 0.15 1 1080 99 99 ALA CA C 53.081 0.1 1 1081 99 99 ALA CB C 20.508 0.1 1 1082 99 99 ALA N N 122.656 0.1 1 1083 100 100 THR H H 8.286 0.01 1 1084 100 100 THR HA H 4.704 0.01 1 1085 100 100 THR HB H 3.871 0.01 1 1086 100 100 THR HG2 H 0.885 0.01 1 1087 100 100 THR C C 173.571 0.15 1 1088 100 100 THR CA C 62.170 0.1 1 1089 100 100 THR CB C 69.316 0.1 1 1090 100 100 THR CG2 C 22.347 0.1 1 1091 100 100 THR N N 120.613 0.1 1 1092 101 101 LEU H H 9.072 0.01 1 1093 101 101 LEU HA H 4.938 0.01 1 1094 101 101 LEU HB2 H 1.291 0.01 . 1095 101 101 LEU HB3 H 1.755 0.01 . 1096 101 101 LEU HG H 1.761 0.01 1 1097 101 101 LEU HD1 H 1.073 0.01 . 1098 101 101 LEU HD2 H 0.570 0.01 . 1099 101 101 LEU C C 174.622 0.15 1 1100 101 101 LEU CA C 52.853 0.1 1 1101 101 101 LEU CB C 45.615 0.1 1 1102 101 101 LEU CG C 26.870 0.1 1 1103 101 101 LEU CD1 C 27.214 0.1 . 1104 101 101 LEU CD2 C 22.751 0.1 . 1105 101 101 LEU N N 125.563 0.1 1 1106 102 102 ILE H H 8.770 0.01 1 1107 102 102 ILE HA H 5.175 0.01 1 1108 102 102 ILE HB H 1.784 0.01 1 1109 102 102 ILE HG12 H 1.110 0.01 . 1110 102 102 ILE HG13 H 1.272 0.01 . 1111 102 102 ILE HG2 H 0.716 0.01 1 1112 102 102 ILE HD1 H 0.720 0.01 1 1113 102 102 ILE C C 176.223 0.15 1 1114 102 102 ILE CA C 59.807 0.1 1 1115 102 102 ILE CB C 38.494 0.1 1 1116 102 102 ILE CG1 C 28.523 0.1 1 1117 102 102 ILE CG2 C 18.614 0.1 1 1118 102 102 ILE CD1 C 14.285 0.1 1 1119 102 102 ILE N N 122.101 0.1 1 1120 103 103 PHE H H 9.707 0.01 1 1121 103 103 PHE HA H 5.875 0.01 1 1122 103 103 PHE HB2 H 2.831 0.01 . 1123 103 103 PHE HB3 H 2.888 0.01 . 1124 103 103 PHE HD1 H 7.277 0.01 . 1125 103 103 PHE HD2 H 7.277 0.01 . 1126 103 103 PHE HE1 H 7.362 0.01 . 1127 103 103 PHE HE2 H 7.362 0.01 . 1128 103 103 PHE HZ H 7.569 0.01 1 1129 103 103 PHE C C 174.687 0.15 1 1130 103 103 PHE CA C 55.616 0.1 1 1131 103 103 PHE CB C 43.520 0.1 1 1132 103 103 PHE CD1 C 131.844 0.1 . 1133 103 103 PHE CD2 C 131.844 0.1 . 1134 103 103 PHE CE1 C 130.327 0.1 . 1135 103 103 PHE CE2 C 130.327 0.1 . 1136 103 103 PHE CZ C 131.106 0.1 1 1137 103 103 PHE N N 122.509 0.1 1 1138 104 104 ASP H H 8.766 0.01 1 1139 104 104 ASP HA H 5.337 0.01 1 1140 104 104 ASP HB2 H 2.490 0.01 . 1141 104 104 ASP HB3 H 2.666 0.01 . 1142 104 104 ASP C C 176.514 0.15 1 1143 104 104 ASP CA C 53.842 0.1 1 1144 104 104 ASP CB C 42.509 0.1 1 1145 104 104 ASP N N 124.879 0.1 1 1146 105 105 VAL H H 9.338 0.01 1 1147 105 105 VAL HA H 4.959 0.01 1 1148 105 105 VAL HB H 1.579 0.01 1 1149 105 105 VAL HG1 H 0.548 0.01 . 1150 105 105 VAL HG2 H 0.481 0.01 . 1151 105 105 VAL C C 172.77 0.15 1 1152 105 105 VAL CA C 60.618 0.1 1 1153 105 105 VAL CB C 35.773 0.1 1 1154 105 105 VAL CG1 C 21.554 0.1 . 1155 105 105 VAL CG2 C 21.029 0.1 . 1156 105 105 VAL N N 123.489 0.1 1 1157 106 106 GLU H H 8.947 0.01 1 1158 106 106 GLU HA H 5.209 0.01 1 1159 106 106 GLU HB2 H 1.638 0.01 . 1160 106 106 GLU HB3 H 1.873 0.01 . 1161 106 106 GLU HG2 H 1.742 0.01 . 1162 106 106 GLU HG3 H 1.925 0.01 . 1163 106 106 GLU C C 175.319 0.15 1 1164 106 106 GLU CA C 53.776 0.1 1 1165 106 106 GLU CB C 33.149 0.1 1 1166 106 106 GLU CG C 35.624 0.1 1 1167 106 106 GLU N N 126.641 0.1 1 1168 107 107 LEU H H 8.226 0.01 1 1169 107 107 LEU HA H 4.575 0.01 1 1170 107 107 LEU HB2 H 1.992 0.01 . 1171 107 107 LEU HB3 H 0.860 0.01 . 1172 107 107 LEU HD1 H 0.462 0.01 . 1173 107 107 LEU HD2 H 0.782 0.01 . 1174 107 107 LEU C C 174.416 0.15 1 1175 107 107 LEU CA C 54.408 0.1 1 1176 107 107 LEU CB C 41.467 0.1 1 1177 107 107 LEU CD1 C 27.277 0.1 . 1178 107 107 LEU CD2 C 24.142 0.1 . 1179 107 107 LEU N N 126.993 0.1 1 1180 108 108 LEU H H 8.720 0.01 1 1181 108 108 LEU HA H 4.296 0.01 1 1182 108 108 LEU HB2 H 1.235 0.01 . 1183 108 108 LEU HB3 H 1.388 0.01 . 1184 108 108 LEU HG H 1.495 0.01 1 1185 108 108 LEU HD1 H 0.597 0.01 . 1186 108 108 LEU HD2 H 0.696 0.01 . 1187 108 108 LEU C C 177.962 0.15 1 1188 108 108 LEU CA C 56.025 0.1 1 1189 108 108 LEU CB C 42.311 0.1 1 1190 108 108 LEU CG C 27.164 0.1 1 1191 108 108 LEU CD1 C 26.281 0.1 . 1192 108 108 LEU CD2 C 22.814 0.1 . 1193 108 108 LEU N N 129.354 0.1 1 1194 109 109 GLY H H 7.509 0.01 1 1195 109 109 GLY HA2 H 4.039 0.01 . 1196 109 109 GLY HA3 H 3.823 0.01 . 1197 109 109 GLY C C 170.146 0.15 1 1198 109 109 GLY CA C 46.034 0.1 1 1199 109 109 GLY N N 103.463 0.1 1 1200 110 110 VAL H H 8.085 0.1 1 1201 110 110 VAL HA H 4.429 0.01 1 1202 110 110 VAL HB H 1.553 0.01 1 1203 110 110 VAL HG1 H 0.596 0.01 . 1204 110 110 VAL HG2 H 0.720 0.01 . 1205 110 110 VAL C C 173.741 0.15 1 1206 110 110 VAL CA C 61.227 0.1 1 1207 110 110 VAL CB C 34.609 0.1 1 1208 110 110 VAL CG1 C 22.822 0.1 . 1209 110 110 VAL CG2 C 21.895 0.1 . 1210 110 110 VAL N N 119.827 0.1 1 1211 111 111 ASN H H 8.994 0.01 1 1212 111 111 ASN HA H 4.084 0.01 1 1213 111 111 ASN HB2 H 2.709 0.01 . 1214 111 111 ASN HB3 H 2.652 0.01 . 1215 111 111 ASN HD21 H 6.693 0.01 . 1216 111 111 ASN HD22 H 7.460 0.01 . 1217 111 111 ASN C C 178.654 0.15 1 1218 111 111 ASN CA C 55.484 0.1 1 1219 111 111 ASN CB C 39.645 0.1 1 1220 111 111 ASN CG C 178.573 0.1 1 1221 111 111 ASN N N 127.853 0.1 1 1222 111 111 ASN ND2 N 113.81 0.1 1 stop_ save_