data_18856 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HADDOCK structure of GtYybT PAS Homodimer ; _BMRB_accession_number 18856 _BMRB_flat_file_name bmr18856.str _Entry_type original _Submission_date 2012-11-25 _Accession_date 2012-11-25 _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 Liang Zhao-xun X. . 2 Pervushin Konstantin . . 3 Tan Edward . . 4 Rao Feng . . 5 Pasunooti Swathi . . 6 Soehano Ishin . . 7 Lescar Julien . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 721 "13C chemical shifts" 498 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-03-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the PAS domain of a thermophilic YybT protein homolog reveals a potential ligand-binding site.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23504327 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tan Edward . . 2 Rao Feng . . 3 Pasunooti Swathi . . 4 Pham 'Thi Huong' . . 5 Soehano Ishin . . 6 Turner Mark S. . 7 Liew 'Chong Wai' . . 8 Lescar Julien . . 9 Pervushin Konstantin . . 10 Liang Zhao-Xun . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11949 _Page_last 11959 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GtYybT PAS Homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAS domain of DHH subfamily 1 protein_1' $PAS_domain_of_DHH_subfamily_1_protein 'PAS domain of DHH subfamily 1 protein_2' $PAS_domain_of_DHH_subfamily_1_protein 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_PAS_domain_of_DHH_subfamily_1_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PAS_domain_of_DHH_subfamily_1_protein _Molecular_mass 13209.449 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; RGSHMRSLHKELQQYISNLS YRVKKVSEEALMQMPIGILL LDEEDKIEWSNRFLAACFKE QTLIGRSLAELSEPLAAFVK KGKTDEEIIELNGKQLKVIV HRHERLLYFFDVT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 49 ARG 2 50 GLY 3 51 SER 4 52 HIS 5 53 MET 6 54 ARG 7 55 SER 8 56 LEU 9 57 HIS 10 58 LYS 11 59 GLU 12 60 LEU 13 61 GLN 14 62 GLN 15 63 TYR 16 64 ILE 17 65 SER 18 66 ASN 19 67 LEU 20 68 SER 21 69 TYR 22 70 ARG 23 71 VAL 24 72 LYS 25 73 LYS 26 74 VAL 27 75 SER 28 76 GLU 29 77 GLU 30 78 ALA 31 79 LEU 32 80 MET 33 81 GLN 34 82 MET 35 83 PRO 36 84 ILE 37 85 GLY 38 86 ILE 39 87 LEU 40 88 LEU 41 89 LEU 42 90 ASP 43 91 GLU 44 92 GLU 45 93 ASP 46 94 LYS 47 95 ILE 48 96 GLU 49 97 TRP 50 98 SER 51 99 ASN 52 100 ARG 53 101 PHE 54 102 LEU 55 103 ALA 56 104 ALA 57 105 CYS 58 106 PHE 59 107 LYS 60 108 GLU 61 109 GLN 62 110 THR 63 111 LEU 64 112 ILE 65 113 GLY 66 114 ARG 67 115 SER 68 116 LEU 69 117 ALA 70 118 GLU 71 119 LEU 72 120 SER 73 121 GLU 74 122 PRO 75 123 LEU 76 124 ALA 77 125 ALA 78 126 PHE 79 127 VAL 80 128 LYS 81 129 LYS 82 130 GLY 83 131 LYS 84 132 THR 85 133 ASP 86 134 GLU 87 135 GLU 88 136 ILE 89 137 ILE 90 138 GLU 91 139 LEU 92 140 ASN 93 141 GLY 94 142 LYS 95 143 GLN 96 144 LEU 97 145 LYS 98 146 VAL 99 147 ILE 100 148 VAL 101 149 HIS 102 150 ARG 103 151 HIS 104 152 GLU 105 153 ARG 106 154 LEU 107 155 LEU 108 156 TYR 109 157 PHE 110 158 PHE 111 159 ASP 112 160 VAL 113 161 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M1C "Haddock Structure Of Gtyybt Pas Homodimer" 100.00 113 100.00 100.00 1.90e-75 GB ABO68756 "DHH subfamily 1 protein [Geobacillus thermodenitrificans NG80-2]" 95.58 658 100.00 100.00 5.75e-66 GB EDY05509 "diguanylate cyclase and phosphoesterase [Geobacillus sp. G11MC16]" 95.58 658 100.00 100.00 5.99e-66 GB KQB91469 "putative protein YybT [Geobacillus sp. PA-3]" 95.58 658 100.00 100.00 5.51e-66 REF WP_008880810 "hypothetical protein [Geobacillus sp. G11MC16]" 95.58 658 100.00 100.00 5.99e-66 REF WP_011888454 "hypothetical protein [Geobacillus thermodenitrificans]" 95.58 658 100.00 100.00 5.75e-66 REF WP_029761080 "hypothetical protein [Geobacillus thermodenitrificans]" 95.58 658 100.00 100.00 5.51e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PAS_domain_of_DHH_subfamily_1_protein 'Geobacillus thermodenitrificans' 33940 Bacteria . Geobacillus thermodenitrificans 'DHH subfamily 1' 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 $PAS_domain_of_DHH_subfamily_1_protein 'recombinant technology' . Escherichia coli BL21(DE3) pET26 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '50mM phosphate buffer NA; 95% H2O, 5% D2O, pH 6.5, 200mM NaCl, 1x protease inhibitor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAS_domain_of_DHH_subfamily_1_protein 0.7 mM '[U-99% 13C; U-99% 15N]' 'phosphate buffer' 50 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength '600, 700' _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_15N_TROSY-HSQC _Sample_label $sample save_ save_2D_13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_13C_HMQC _Sample_label $sample save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCA _Sample_label $sample save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HN(CO)CA _Sample_label $sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _Sample_label $sample save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HN(CA)CO _Sample_label $sample save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CBCA(CO)NH _Sample_label $sample save_ save_3D_HN(CA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HN(CA)CB _Sample_label $sample save_ save_3D_15N-separated_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample save_ save_3D_13C-separated_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 250 . mM pH 6.2 . 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 . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_15N_TROSY-HSQC 2D_13C_HMQC 3D_HNCA 3D_HN(CO)CA 3D_HNCO 3D_HN(CA)CO 3D_CBCA(CO)NH 3D_HN(CA)CB 3D_15N-separated_NOESY 3D_13C-separated_NOESY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PAS domain of DHH subfamily 1 protein_1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 50 2 GLY HA2 H 3.743 0.02 . 2 50 2 GLY HA3 H 3.743 0.02 . 3 50 2 GLY CA C 43.203 0.3 . 4 51 3 SER HA H 4.427 0.02 . 5 51 3 SER HB2 H 3.527 0.02 . 6 51 3 SER HB3 H 3.439 0.02 . 7 51 3 SER C C 175.03 0.3 . 8 51 3 SER CB C 65.024 0.3 . 9 52 4 HIS H H 8.498 0.02 . 10 52 4 HIS HA H 4.305 0.02 . 11 52 4 HIS HB2 H 3.179 0.02 . 12 52 4 HIS HB3 H 3.079 0.02 . 13 52 4 HIS HD2 H 6.897 0.02 . 14 52 4 HIS HE1 H 8.004 0.02 . 15 52 4 HIS C C 176.938 0.3 . 16 52 4 HIS CA C 57.753 0.3 . 17 52 4 HIS CB C 28.572 0.3 . 18 52 4 HIS CE1 C 134.851 0.3 . 19 52 4 HIS N N 125.056 0.3 . 20 53 5 MET H H 8.226 0.02 . 21 53 5 MET HA H 4.286 0.02 . 22 53 5 MET HB2 H 2.348 0.02 . 23 53 5 MET HB3 H 2.348 0.02 . 24 53 5 MET HG2 H 1.901 0.02 . 25 53 5 MET HG3 H 1.901 0.02 . 26 53 5 MET HE H 1.67 0.02 . 27 53 5 MET C C 174.822 0.3 . 28 53 5 MET CA C 55.758 0.3 . 29 53 5 MET CB C 31.84 0.3 . 30 53 5 MET CG C 32.08 0.3 . 31 53 5 MET CE C 17.167 0.3 . 32 53 5 MET N N 116.484 0.3 . 33 54 6 ARG H H 8.349 0.02 . 34 54 6 ARG HA H 4.234 0.02 . 35 54 6 ARG HB2 H 1.848 0.02 . 36 54 6 ARG HB3 H 1.758 0.02 . 37 54 6 ARG HG2 H 1.57 0.02 . 38 54 6 ARG HG3 H 1.57 0.02 . 39 54 6 ARG HD2 H 3.074 0.02 . 40 54 6 ARG HD3 H 3.074 0.02 . 41 54 6 ARG C C 174.282 0.3 . 42 54 6 ARG CA C 57.079 0.3 . 43 54 6 ARG CB C 30.277 0.3 . 44 54 6 ARG CG C 26.849 0.3 . 45 54 6 ARG N N 121.322 0.3 . 46 55 7 SER H H 8.28 0.02 . 47 55 7 SER HA H 4.441 0.02 . 48 55 7 SER HB2 H 3.851 0.02 . 49 55 7 SER HB3 H 3.851 0.02 . 50 55 7 SER C C 174.716 0.3 . 51 55 7 SER CA C 59.553 0.3 . 52 55 7 SER CB C 62.792 0.3 . 53 55 7 SER N N 116.143 0.3 . 54 56 8 LEU H H 8.155 0.02 . 55 56 8 LEU HA H 3.96 0.02 . 56 56 8 LEU HB2 H 1.246 0.02 . 57 56 8 LEU HB3 H 1.246 0.02 . 58 56 8 LEU HG H 0.744 0.02 . 59 56 8 LEU HD1 H 0.045 0.02 . 60 56 8 LEU HD2 H -0.181 0.02 . 61 56 8 LEU C C 177.095 0.3 . 62 56 8 LEU CA C 55.997 0.3 . 63 56 8 LEU CB C 41.818 0.3 . 64 56 8 LEU CD1 C 23.395 0.3 . 65 56 8 LEU CD2 C 23.724 0.3 . 66 56 8 LEU N N 121.161 0.3 . 67 57 9 HIS H H 7.698 0.02 . 68 57 9 HIS HA H 4.145 0.02 . 69 57 9 HIS HB2 H 3.015 0.02 . 70 57 9 HIS HB3 H 3.015 0.02 . 71 57 9 HIS HD2 H 6.751 0.02 . 72 57 9 HIS HE1 H 8.182 0.02 . 73 57 9 HIS C C 172.709 0.3 . 74 57 9 HIS CA C 57.696 0.3 . 75 57 9 HIS CB C 39.435 0.3 . 76 57 9 HIS CD2 C 115.778 0.3 . 77 57 9 HIS CE1 C 135.269 0.3 . 78 57 9 HIS N N 118.884 0.3 . 79 58 10 LYS H H 8.056 0.02 . 80 58 10 LYS HA H 4.378 0.02 . 81 58 10 LYS HB2 H 1.84 0.02 . 82 58 10 LYS HB3 H 1.84 0.02 . 83 58 10 LYS HG2 H 1.199 0.02 . 84 58 10 LYS HG3 H 1.199 0.02 . 85 58 10 LYS HE2 H 2.731 0.02 . 86 58 10 LYS HE3 H 2.731 0.02 . 87 58 10 LYS C C 173.89 0.3 . 88 58 10 LYS CA C 60.623 0.3 . 89 58 10 LYS CB C 39.035 0.3 . 90 58 10 LYS CG C 24.135 0.3 . 91 58 10 LYS N N 120.881 0.3 . 92 59 11 GLU H H 7.751 0.02 . 93 59 11 GLU HA H 3.899 0.02 . 94 59 11 GLU HB2 H 1.841 0.02 . 95 59 11 GLU HB3 H 1.723 0.02 . 96 59 11 GLU HG2 H 1.305 0.02 . 97 59 11 GLU HG3 H 1.22 0.02 . 98 59 11 GLU C C 173.07 0.3 . 99 59 11 GLU CA C 58.79 0.3 . 100 59 11 GLU CB C 31.855 0.3 . 101 59 11 GLU N N 121.154 0.3 . 102 60 12 LEU H H 7.678 0.02 . 103 60 12 LEU HA H 3.741 0.02 . 104 60 12 LEU HB2 H 1.479 0.02 . 105 60 12 LEU HB3 H 1.026 0.02 . 106 60 12 LEU HG H 1.001 0.02 . 107 60 12 LEU HD1 H 0.5 0.02 . 108 60 12 LEU HD2 H 0.43 0.02 . 109 60 12 LEU C C 173.459 0.3 . 110 60 12 LEU CA C 57.566 0.3 . 111 60 12 LEU CB C 41.827 0.3 . 112 60 12 LEU CG C 26.218 0.3 . 113 60 12 LEU CD1 C 23.081 0.3 . 114 60 12 LEU CD2 C 24.646 0.3 . 115 60 12 LEU N N 118.394 0.3 . 116 61 13 GLN H H 8.255 0.02 . 117 61 13 GLN HA H 3.98 0.02 . 118 61 13 GLN HB2 H 1.964 0.02 . 119 61 13 GLN HB3 H 1.964 0.02 . 120 61 13 GLN HG2 H 2.215 0.02 . 121 61 13 GLN HG3 H 2.148 0.02 . 122 61 13 GLN HE21 H 7.438 0.02 . 123 61 13 GLN HE22 H 6.794 0.02 . 124 61 13 GLN C C 172.372 0.3 . 125 61 13 GLN CA C 58.873 0.3 . 126 61 13 GLN CB C 28.095 0.3 . 127 61 13 GLN CG C 33.435 0.3 . 128 61 13 GLN N N 117.901 0.3 . 129 61 13 GLN NE2 N 112.41 0.3 . 130 62 14 GLN H H 8.368 0.02 . 131 62 14 GLN HA H 3.931 0.02 . 132 62 14 GLN HB2 H 2.211 0.02 . 133 62 14 GLN HB3 H 2.123 0.02 . 134 62 14 GLN HG2 H 2.464 0.02 . 135 62 14 GLN HG3 H 2.381 0.02 . 136 62 14 GLN HE21 H 7.481 0.02 . 137 62 14 GLN HE22 H 6.874 0.02 . 138 62 14 GLN C C 173.698 0.3 . 139 62 14 GLN CA C 58.753 0.3 . 140 62 14 GLN CB C 28.087 0.3 . 141 62 14 GLN CG C 33.956 0.3 . 142 62 14 GLN N N 119.649 0.3 . 143 62 14 GLN NE2 N 112.403 0.3 . 144 63 15 TYR H H 7.709 0.02 . 145 63 15 TYR HA H 3.861 0.02 . 146 63 15 TYR HB2 H 3.504 0.02 . 147 63 15 TYR HB3 H 3.026 0.02 . 148 63 15 TYR HD2 H 6.92 0.02 . 149 63 15 TYR HE2 H 6.526 0.02 . 150 63 15 TYR C C 173.015 0.3 . 151 63 15 TYR CA C 61.045 0.3 . 152 63 15 TYR CB C 38.089 0.3 . 153 63 15 TYR CD2 C 130.157 0.3 . 154 63 15 TYR CE2 C 115.162 0.3 . 155 63 15 TYR N N 121.542 0.3 . 156 64 16 ILE H H 8.069 0.02 . 157 64 16 ILE HA H 3.726 0.02 . 158 64 16 ILE HB H 1.683 0.02 . 159 64 16 ILE HG12 H 1.495 0.02 . 160 64 16 ILE HG13 H 1.495 0.02 . 161 64 16 ILE HG2 H 0.694 0.02 . 162 64 16 ILE HD1 H 0.496 0.02 . 163 64 16 ILE C C 173.624 0.3 . 164 64 16 ILE CA C 61.881 0.3 . 165 64 16 ILE CB C 37.454 0.3 . 166 64 16 ILE CG1 C 28.49 0.3 . 167 64 16 ILE CG2 C 17.463 0.3 . 168 64 16 ILE CD1 C 13.41 0.3 . 169 64 16 ILE N N 112.417 0.3 . 170 65 17 SER H H 7.678 0.02 . 171 65 17 SER HA H 4.355 0.02 . 172 65 17 SER HB2 H 3.095 0.02 . 173 65 17 SER HB3 H 3.095 0.02 . 174 65 17 SER C C 172.984 0.3 . 175 65 17 SER CA C 57.994 0.3 . 176 65 17 SER CB C 68.024 0.3 . 177 65 17 SER N N 119.775 0.3 . 178 66 18 ASN H H 8.316 0.02 . 179 66 18 ASN HA H 4.046 0.02 . 180 66 18 ASN HB2 H 2.966 0.02 . 181 66 18 ASN HB3 H 2.911 0.02 . 182 66 18 ASN HD21 H 7.908 0.02 . 183 66 18 ASN HD22 H 7.044 0.02 . 184 66 18 ASN C C 174.252 0.3 . 185 66 18 ASN CA C 59.436 0.3 . 186 66 18 ASN CB C 38.394 0.3 . 187 66 18 ASN N N 117.674 0.3 . 188 66 18 ASN ND2 N 112.755 0.3 . 189 67 19 LEU H H 8.186 0.02 . 190 67 19 LEU HA H 3.874 0.02 . 191 67 19 LEU HB2 H 1.658 0.02 . 192 67 19 LEU HB3 H 1.658 0.02 . 193 67 19 LEU HD1 H 0.335 0.02 . 194 67 19 LEU HD2 H -0.236 0.02 . 195 67 19 LEU C C 173.749 0.3 . 196 67 19 LEU CA C 55.994 0.3 . 197 67 19 LEU CB C 42.326 0.3 . 198 67 19 LEU CD1 C 25.28 0.3 . 199 67 19 LEU CD2 C 20.902 0.3 . 200 67 19 LEU N N 120.897 0.3 . 201 68 20 SER H H 7.815 0.02 . 202 68 20 SER HA H 3.821 0.02 . 203 68 20 SER HB2 H 3.229 0.02 . 204 68 20 SER HB3 H 3.229 0.02 . 205 68 20 SER C C 172.589 0.3 . 206 68 20 SER CA C 59.259 0.3 . 207 68 20 SER CB C 64.953 0.3 . 208 68 20 SER N N 120.2 0.3 . 209 69 21 TYR H H 8.478 0.02 . 210 69 21 TYR HA H 3.996 0.02 . 211 69 21 TYR HB2 H 3.228 0.02 . 212 69 21 TYR HB3 H 2.876 0.02 . 213 69 21 TYR HD1 H 6.682 0.02 . 214 69 21 TYR HE1 H 6.865 0.02 . 215 69 21 TYR C C 173.032 0.3 . 216 69 21 TYR CA C 61.872 0.3 . 217 69 21 TYR CB C 37.464 0.3 . 218 69 21 TYR CD1 C 125.781 0.3 . 219 69 21 TYR CE1 C 115.376 0.3 . 220 69 21 TYR N N 117.648 0.3 . 221 70 22 ARG H H 7.506 0.02 . 222 70 22 ARG HA H 3.84 0.02 . 223 70 22 ARG HB2 H 1.816 0.02 . 224 70 22 ARG HB3 H 1.816 0.02 . 225 70 22 ARG HG2 H 1.529 0.02 . 226 70 22 ARG HG3 H 1.529 0.02 . 227 70 22 ARG HD2 H 1.729 0.02 . 228 70 22 ARG HD3 H 1.729 0.02 . 229 70 22 ARG HE H 7.182 0.02 . 230 70 22 ARG C C 174.164 0.3 . 231 70 22 ARG CA C 64.15 0.3 . 232 70 22 ARG CB C 31.209 0.3 . 233 70 22 ARG N N 117.406 0.3 . 234 70 22 ARG NE N 83.674 0.3 . 235 71 23 VAL H H 7.946 0.02 . 236 71 23 VAL HA H 4.03 0.02 . 237 71 23 VAL HB H 1.944 0.02 . 238 71 23 VAL HG1 H 0.83 0.02 . 239 71 23 VAL HG2 H 0.713 0.02 . 240 71 23 VAL C C 173.794 0.3 . 241 71 23 VAL CA C 59.833 0.3 . 242 71 23 VAL CB C 31.231 0.3 . 243 71 23 VAL CG1 C 21.837 0.3 . 244 71 23 VAL CG2 C 20.94 0.3 . 245 71 23 VAL N N 116.493 0.3 . 246 72 24 LYS H H 8.299 0.02 . 247 72 24 LYS HA H 4.309 0.02 . 248 72 24 LYS HB2 H 1.669 0.02 . 249 72 24 LYS HB3 H 1.669 0.02 . 250 72 24 LYS HG2 H 1.562 0.02 . 251 72 24 LYS HG3 H 1.562 0.02 . 252 72 24 LYS HE2 H 3.075 0.02 . 253 72 24 LYS HE3 H 3.075 0.02 . 254 72 24 LYS C C 174.819 0.3 . 255 72 24 LYS CA C 55.259 0.3 . 256 72 24 LYS CB C 33.096 0.3 . 257 72 24 LYS CG C 25.586 0.3 . 258 72 24 LYS N N 119.695 0.3 . 259 73 25 LYS H H 9.147 0.02 . 260 73 25 LYS HA H 4.846 0.02 . 261 73 25 LYS HB2 H 1.534 0.02 . 262 73 25 LYS HB3 H 1.534 0.02 . 263 73 25 LYS HG2 H 1.207 0.02 . 264 73 25 LYS HG3 H 1.207 0.02 . 265 73 25 LYS HD2 H 1.684 0.02 . 266 73 25 LYS HD3 H 1.684 0.02 . 267 73 25 LYS HE2 H 2.426 0.02 . 268 73 25 LYS HE3 H 2.426 0.02 . 269 73 25 LYS C C 171.875 0.3 . 270 73 25 LYS CA C 60.911 0.3 . 271 73 25 LYS CB C 29.155 0.3 . 272 73 25 LYS CG C 24.964 0.3 . 273 73 25 LYS N N 123.424 0.3 . 274 74 26 VAL H H 7.77 0.02 . 275 74 26 VAL HA H 4.116 0.02 . 276 74 26 VAL HB H 1.739 0.02 . 277 74 26 VAL HG1 H 0.844 0.02 . 278 74 26 VAL HG2 H 0.727 0.02 . 279 74 26 VAL C C 173.612 0.3 . 280 74 26 VAL CA C 57.425 0.3 . 281 74 26 VAL CB C 31.844 0.3 . 282 74 26 VAL CG1 C 21.837 0.3 . 283 74 26 VAL CG2 C 20.899 0.3 . 284 74 26 VAL N N 121.871 0.3 . 285 75 27 SER H H 8.122 0.02 . 286 75 27 SER HA H 3.849 0.02 . 287 75 27 SER HB2 H 3.118 0.02 . 288 75 27 SER HB3 H 3.118 0.02 . 289 75 27 SER C C 176.27 0.3 . 290 75 27 SER CA C 64.966 0.3 . 291 75 27 SER CB C 64.269 0.3 . 292 75 27 SER N N 116.891 0.3 . 293 76 28 GLU H H 7.933 0.02 . 294 76 28 GLU HA H 4.062 0.02 . 295 76 28 GLU HB2 H 1.956 0.02 . 296 76 28 GLU HB3 H 1.956 0.02 . 297 76 28 GLU HG2 H 2.219 0.02 . 298 76 28 GLU HG3 H 2.16 0.02 . 299 76 28 GLU C C 173.825 0.3 . 300 76 28 GLU CA C 57.59 0.3 . 301 76 28 GLU CB C 29.706 0.3 . 302 76 28 GLU CG C 35.896 0.3 . 303 76 28 GLU N N 121.522 0.3 . 304 77 29 GLU H H 7.859 0.02 . 305 77 29 GLU HA H 4.086 0.02 . 306 77 29 GLU HB2 H 1.984 0.02 . 307 77 29 GLU HB3 H 1.984 0.02 . 308 77 29 GLU HG2 H 2.146 0.02 . 309 77 29 GLU HG3 H 2.146 0.02 . 310 77 29 GLU C C 174.508 0.3 . 311 77 29 GLU CA C 57.49 0.3 . 312 77 29 GLU CB C 29.34 0.3 . 313 77 29 GLU CG C 36.211 0.3 . 314 77 29 GLU N N 119.811 0.3 . 315 78 30 ALA H H 8.205 0.02 . 316 78 30 ALA HA H 4.179 0.02 . 317 78 30 ALA HB H 1.238 0.02 . 318 78 30 ALA C C 173.519 0.3 . 319 78 30 ALA CA C 52.664 0.3 . 320 78 30 ALA CB C 18.387 0.3 . 321 78 30 ALA N N 124.707 0.3 . 322 79 31 LEU H H 7.779 0.02 . 323 79 31 LEU HA H 4.211 0.02 . 324 79 31 LEU HB2 H 1.668 0.02 . 325 79 31 LEU HB3 H 1.536 0.02 . 326 79 31 LEU HG H 1.216 0.02 . 327 79 31 LEU HD1 H 0.748 0.02 . 328 79 31 LEU HD2 H 0.728 0.02 . 329 79 31 LEU C C 173.511 0.3 . 330 79 31 LEU CA C 55.181 0.3 . 331 79 31 LEU CB C 42.68 0.3 . 332 79 31 LEU CG C 26.534 0.3 . 333 79 31 LEU CD1 C 24.018 0.3 . 334 79 31 LEU CD2 C 23.087 0.3 . 335 79 31 LEU N N 119.934 0.3 . 336 80 32 MET H H 8.227 0.02 . 337 80 32 MET HA H 4.311 0.02 . 338 80 32 MET HB2 H 2.417 0.02 . 339 80 32 MET HB3 H 2.417 0.02 . 340 80 32 MET HG2 H 1.993 0.02 . 341 80 32 MET HG3 H 1.993 0.02 . 342 80 32 MET HE H 1.916 0.02 . 343 80 32 MET C C 175.21 0.3 . 344 80 32 MET CA C 56.107 0.3 . 345 80 32 MET CB C 31.836 0.3 . 346 80 32 MET CG C 32.262 0.3 . 347 80 32 MET CE C 16.525 0.3 . 348 80 32 MET N N 118.653 0.3 . 349 81 33 GLN H H 7.563 0.02 . 350 81 33 GLN HA H 4.303 0.02 . 351 81 33 GLN HB2 H 1.945 0.02 . 352 81 33 GLN HB3 H 1.787 0.02 . 353 81 33 GLN HG2 H 2.523 0.02 . 354 81 33 GLN HG3 H 2.22 0.02 . 355 81 33 GLN HE21 H 7.159 0.02 . 356 81 33 GLN HE22 H 6.716 0.02 . 357 81 33 GLN C C 177.007 0.3 . 358 81 33 GLN CA C 54.761 0.3 . 359 81 33 GLN CB C 30.584 0.3 . 360 81 33 GLN CG C 33.592 0.3 . 361 81 33 GLN N N 117.358 0.3 . 362 81 33 GLN NE2 N 111.638 0.3 . 363 82 34 MET H H 8.512 0.02 . 364 82 34 MET HA H 3.803 0.02 . 365 82 34 MET HB2 H 2.45 0.02 . 366 82 34 MET HB3 H 2.45 0.02 . 367 82 34 MET HG2 H 1.905 0.02 . 368 82 34 MET HG3 H 1.905 0.02 . 369 82 34 MET HE H 2.004 0.02 . 370 82 34 MET C C 177.441 0.3 . 371 82 34 MET CA C 53.413 0.3 . 372 82 34 MET CB C 31.544 0.3 . 373 82 34 MET CE C 16.842 0.3 . 374 82 34 MET N N 120.142 0.3 . 375 83 35 PRO HA H 4.086 0.02 . 376 83 35 PRO HB2 H 2.546 0.02 . 377 83 35 PRO HB3 H 2.546 0.02 . 378 83 35 PRO HG2 H 1.972 0.02 . 379 83 35 PRO HG3 H 1.972 0.02 . 380 83 35 PRO HD2 H 3.723 0.02 . 381 83 35 PRO HD3 H 3.723 0.02 . 382 83 35 PRO C C 175.006 0.3 . 383 83 35 PRO CA C 62.961 0.3 . 384 83 35 PRO CB C 31.267 0.3 . 385 83 35 PRO CG C 28.113 0.3 . 386 83 35 PRO CD C 58.687 0.3 . 387 84 36 ILE H H 8.482 0.02 . 388 84 36 ILE HA H 4.314 0.02 . 389 84 36 ILE HB H 1.815 0.02 . 390 84 36 ILE HG12 H 0.987 0.02 . 391 84 36 ILE HG13 H 0.857 0.02 . 392 84 36 ILE HG2 H 0.823 0.02 . 393 84 36 ILE HD1 H 0.659 0.02 . 394 84 36 ILE C C 174.211 0.3 . 395 84 36 ILE CA C 60.607 0.3 . 396 84 36 ILE CB C 39.018 0.3 . 397 84 36 ILE CG1 C 26.825 0.3 . 398 84 36 ILE CG2 C 19.029 0.3 . 399 84 36 ILE CD1 C 14.652 0.3 . 400 84 36 ILE N N 112.416 0.3 . 401 85 37 GLY H H 7.582 0.02 . 402 85 37 GLY HA2 H 3.564 0.02 . 403 85 37 GLY HA3 H 3.564 0.02 . 404 85 37 GLY C C 181.257 0.3 . 405 85 37 GLY CA C 45.769 0.3 . 406 85 37 GLY N N 105.966 0.3 . 407 86 38 ILE H H 8.15 0.02 . 408 86 38 ILE HA H 5.295 0.02 . 409 86 38 ILE HB H 1.695 0.02 . 410 86 38 ILE HG12 H 1.464 0.02 . 411 86 38 ILE HG13 H 1.464 0.02 . 412 86 38 ILE HG2 H 0.902 0.02 . 413 86 38 ILE HD1 H 0.778 0.02 . 414 86 38 ILE C C 178.698 0.3 . 415 86 38 ILE CA C 59.512 0.3 . 416 86 38 ILE CB C 42.768 0.3 . 417 86 38 ILE CG1 C 26.835 0.3 . 418 86 38 ILE CG2 C 17.157 0.3 . 419 86 38 ILE CD1 C 14.868 0.3 . 420 86 38 ILE N N 120.888 0.3 . 421 87 39 LEU H H 8.756 0.02 . 422 87 39 LEU HA H 5.04 0.02 . 423 87 39 LEU HB2 H 1.618 0.02 . 424 87 39 LEU HB3 H 1.468 0.02 . 425 87 39 LEU HG H 1.315 0.02 . 426 87 39 LEU HD1 H 0.738 0.02 . 427 87 39 LEU HD2 H 0.734 0.02 . 428 87 39 LEU C C 176.472 0.3 . 429 87 39 LEU CA C 53.779 0.3 . 430 87 39 LEU CB C 46.838 0.3 . 431 87 39 LEU CG C 26.895 0.3 . 432 87 39 LEU CD1 C 25.576 0.3 . 433 87 39 LEU CD2 C 25.894 0.3 . 434 87 39 LEU N N 121.854 0.3 . 435 88 40 LEU H H 8.422 0.02 . 436 88 40 LEU HA H 5.022 0.02 . 437 88 40 LEU HB2 H 1.888 0.02 . 438 88 40 LEU HB3 H 1.666 0.02 . 439 88 40 LEU HG H 1.565 0.02 . 440 88 40 LEU HD1 H 0.831 0.02 . 441 88 40 LEU HD2 H 0.775 0.02 . 442 88 40 LEU C C 175.197 0.3 . 443 88 40 LEU CA C 54.418 0.3 . 444 88 40 LEU CB C 43.45 0.3 . 445 88 40 LEU CG C 26.238 0.3 . 446 88 40 LEU CD1 C 25.268 0.3 . 447 88 40 LEU CD2 C 25.602 0.3 . 448 88 40 LEU N N 123.466 0.3 . 449 89 41 LEU H H 8.315 0.02 . 450 89 41 LEU HA H 5.258 0.02 . 451 89 41 LEU HB2 H 1.525 0.02 . 452 89 41 LEU HB3 H 1.525 0.02 . 453 89 41 LEU HG H 1.336 0.02 . 454 89 41 LEU HD1 H 0.661 0.02 . 455 89 41 LEU HD2 H 0.557 0.02 . 456 89 41 LEU C C 174.441 0.3 . 457 89 41 LEU CA C 53.112 0.3 . 458 89 41 LEU CB C 45.278 0.3 . 459 89 41 LEU CG C 27.038 0.3 . 460 89 41 LEU CD1 C 25.911 0.3 . 461 89 41 LEU CD2 C 24.642 0.3 . 462 89 41 LEU N N 122.383 0.3 . 463 90 42 ASP H H 9.038 0.02 . 464 90 42 ASP HA H 4.74 0.02 . 465 90 42 ASP HB2 H 3.218 0.02 . 466 90 42 ASP HB3 H 2.591 0.02 . 467 90 42 ASP C C 173.231 0.3 . 468 90 42 ASP CA C 52.036 0.3 . 469 90 42 ASP CB C 41.163 0.3 . 470 90 42 ASP N N 121.697 0.3 . 471 91 43 GLU H H 8.67 0.02 . 472 91 43 GLU HA H 3.876 0.02 . 473 91 43 GLU HB2 H 2.065 0.02 . 474 91 43 GLU HB3 H 1.931 0.02 . 475 91 43 GLU HG2 H 2.194 0.02 . 476 91 43 GLU HG3 H 2.194 0.02 . 477 91 43 GLU C C 174.565 0.3 . 478 91 43 GLU CA C 58.858 0.3 . 479 91 43 GLU CB C 29.024 0.3 . 480 91 43 GLU CG C 36.525 0.3 . 481 91 43 GLU N N 115.424 0.3 . 482 92 44 GLU H H 8.432 0.02 . 483 92 44 GLU HA H 4.333 0.02 . 484 92 44 GLU HB2 H 2.147 0.02 . 485 92 44 GLU HB3 H 1.819 0.02 . 486 92 44 GLU HG2 H 2.08 0.02 . 487 92 44 GLU HG3 H 2.019 0.02 . 488 92 44 GLU C C 176.392 0.3 . 489 92 44 GLU CA C 55.129 0.3 . 490 92 44 GLU CB C 29.653 0.3 . 491 92 44 GLU CG C 36.51 0.3 . 492 92 44 GLU N N 120.15 0.3 . 493 93 45 ASP H H 7.922 0.02 . 494 93 45 ASP HA H 4.083 0.02 . 495 93 45 ASP HB2 H 2.922 0.02 . 496 93 45 ASP HB3 H 2.835 0.02 . 497 93 45 ASP C C 177.018 0.3 . 498 93 45 ASP CA C 56.264 0.3 . 499 93 45 ASP CB C 38.709 0.3 . 500 93 45 ASP N N 114.465 0.3 . 501 94 46 LYS H H 8.51 0.02 . 502 94 46 LYS HA H 4.355 0.02 . 503 94 46 LYS HB2 H 2.024 0.02 . 504 94 46 LYS HB3 H 2.024 0.02 . 505 94 46 LYS HG2 H 1.438 0.02 . 506 94 46 LYS HG3 H 1.438 0.02 . 507 94 46 LYS HD2 H 1.596 0.02 . 508 94 46 LYS HD3 H 1.596 0.02 . 509 94 46 LYS HE2 H 2.891 0.02 . 510 94 46 LYS HE3 H 2.891 0.02 . 511 94 46 LYS C C 174.567 0.3 . 512 94 46 LYS CA C 54.374 0.3 . 513 94 46 LYS CB C 32.779 0.3 . 514 94 46 LYS CG C 28.398 0.3 . 515 94 46 LYS CD C 28.349 0.3 . 516 94 46 LYS N N 117.646 0.3 . 517 95 47 ILE H H 8.407 0.02 . 518 95 47 ILE HA H 4.101 0.02 . 519 95 47 ILE HB H 2.028 0.02 . 520 95 47 ILE HG12 H 1.428 0.02 . 521 95 47 ILE HG13 H 1.428 0.02 . 522 95 47 ILE HG2 H 0.501 0.02 . 523 95 47 ILE HD1 H 0.523 0.02 . 524 95 47 ILE C C 174.382 0.3 . 525 95 47 ILE CA C 62.804 0.3 . 526 95 47 ILE CB C 37.148 0.3 . 527 95 47 ILE CG1 C 28.718 0.3 . 528 95 47 ILE CG2 C 18.711 0.3 . 529 95 47 ILE CD1 C 14.652 0.3 . 530 95 47 ILE N N 120.647 0.3 . 531 96 48 GLU H H 9.442 0.02 . 532 96 48 GLU HA H 3.944 0.02 . 533 96 48 GLU HB2 H 2.019 0.02 . 534 96 48 GLU HB3 H 1.965 0.02 . 535 96 48 GLU HG2 H 2.218 0.02 . 536 96 48 GLU HG3 H 2.218 0.02 . 537 96 48 GLU C C 175.325 0.3 . 538 96 48 GLU CA C 56.881 0.3 . 539 96 48 GLU CB C 32.094 0.3 . 540 96 48 GLU CG C 33.713 0.3 . 541 96 48 GLU N N 130.214 0.3 . 542 97 49 TRP H H 7.415 0.02 . 543 97 49 TRP HA H 4.063 0.02 . 544 97 49 TRP HB2 H 3.275 0.02 . 545 97 49 TRP HB3 H 3.091 0.02 . 546 97 49 TRP HD1 H 6.537 0.02 . 547 97 49 TRP HE1 H 9.115 0.02 . 548 97 49 TRP HE3 H 6.604 0.02 . 549 97 49 TRP HZ2 H 7.09 0.02 . 550 97 49 TRP HZ3 H 6.885 0.02 . 551 97 49 TRP HH2 H 6.78 0.02 . 552 97 49 TRP C C 177.954 0.3 . 553 97 49 TRP CA C 61.057 0.3 . 554 97 49 TRP CB C 33.054 0.3 . 555 97 49 TRP CD1 C 124.501 0.3 . 556 97 49 TRP CE3 C 118.334 0.3 . 557 97 49 TRP CZ2 C 111.106 0.3 . 558 97 49 TRP CZ3 C 116.104 0.3 . 559 97 49 TRP CH2 C 119.353 0.3 . 560 97 49 TRP N N 114.839 0.3 . 561 97 49 TRP NE1 N 130.042 0.3 . 562 98 50 SER H H 5.976 0.02 . 563 98 50 SER HA H 4.277 0.02 . 564 98 50 SER HB2 H 3.726 0.02 . 565 98 50 SER HB3 H 3.726 0.02 . 566 98 50 SER C C 181.51 0.3 . 567 98 50 SER CA C 56.58 0.3 . 568 98 50 SER CB C 67.541 0.3 . 569 98 50 SER N N 118.307 0.3 . 570 99 51 ASN H H 7.766 0.02 . 571 99 51 ASN HA H 4.092 0.02 . 572 99 51 ASN HB2 H 2.322 0.02 . 573 99 51 ASN HB3 H 2.322 0.02 . 574 99 51 ASN HD21 H 7.388 0.02 . 575 99 51 ASN HD22 H 6.592 0.02 . 576 99 51 ASN C C 174.491 0.3 . 577 99 51 ASN CA C 52.333 0.3 . 578 99 51 ASN CB C 37.774 0.3 . 579 99 51 ASN N N 114.631 0.3 . 580 99 51 ASN ND2 N 111.145 0.3 . 581 100 52 ARG H H 10.273 0.02 . 582 100 52 ARG HA H 3.827 0.02 . 583 100 52 ARG HB2 H 1.889 0.02 . 584 100 52 ARG HB3 H 1.795 0.02 . 585 100 52 ARG HG2 H 1.656 0.02 . 586 100 52 ARG HG3 H 1.656 0.02 . 587 100 52 ARG HD2 H 3.142 0.02 . 588 100 52 ARG HD3 H 3.142 0.02 . 589 100 52 ARG HE H 7.188 0.02 . 590 100 52 ARG C C 171.987 0.3 . 591 100 52 ARG CA C 59.612 0.3 . 592 100 52 ARG CB C 29.643 0.3 . 593 100 52 ARG CG C 26.85 0.3 . 594 100 52 ARG CD C 42.667 0.3 . 595 100 52 ARG N N 126.843 0.3 . 596 100 52 ARG NE N 84.4 0.3 . 597 101 53 PHE H H 9.137 0.02 . 598 101 53 PHE HA H 4.165 0.02 . 599 101 53 PHE HB2 H 3.258 0.02 . 600 101 53 PHE HB3 H 2.582 0.02 . 601 101 53 PHE HD1 H 7.021 0.02 . 602 101 53 PHE HD2 H 7.021 0.02 . 603 101 53 PHE HE1 H 7.055 0.02 . 604 101 53 PHE HE2 H 7.055 0.02 . 605 101 53 PHE HZ H 6.601 0.02 . 606 101 53 PHE C C 174.313 0.3 . 607 101 53 PHE CA C 60.946 0.3 . 608 101 53 PHE CB C 39.032 0.3 . 609 101 53 PHE CD1 C 128.912 0.3 . 610 101 53 PHE CE1 C 127.979 0.3 . 611 101 53 PHE CZ C 125.461 0.3 . 612 101 53 PHE N N 119.149 0.3 . 613 102 54 LEU H H 6.552 0.02 . 614 102 54 LEU HA H 3.647 0.02 . 615 102 54 LEU HB2 H 1.284 0.02 . 616 102 54 LEU HB3 H 1.284 0.02 . 617 102 54 LEU HG H 1.199 0.02 . 618 102 54 LEU HD1 H 0.145 0.02 . 619 102 54 LEU HD2 H 0.058 0.02 . 620 102 54 LEU C C 173.008 0.3 . 621 102 54 LEU CA C 56.602 0.3 . 622 102 54 LEU CB C 41.844 0.3 . 623 102 54 LEU CG C 26.161 0.3 . 624 102 54 LEU CD1 C 25.276 0.3 . 625 102 54 LEU CD2 C 22.774 0.3 . 626 102 54 LEU N N 116.777 0.3 . 627 103 55 ALA H H 6.838 0.02 . 628 103 55 ALA HA H 3.541 0.02 . 629 103 55 ALA HB H 0.991 0.02 . 630 103 55 ALA C C 171.963 0.3 . 631 103 55 ALA CA C 55.637 0.3 . 632 103 55 ALA CB C 16.523 0.3 . 633 103 55 ALA N N 119.639 0.3 . 634 104 56 ALA H H 7.492 0.02 . 635 104 56 ALA HA H 3.985 0.02 . 636 104 56 ALA HB H 1.24 0.02 . 637 104 56 ALA C C 169.499 0.3 . 638 104 56 ALA CA C 54.749 0.3 . 639 104 56 ALA CB C 17.144 0.3 . 640 104 56 ALA N N 119.079 0.3 . 641 105 57 CYS H H 7.487 0.02 . 642 105 57 CYS HA H 3.701 0.02 . 643 105 57 CYS HB2 H 2.689 0.02 . 644 105 57 CYS HB3 H 2.081 0.02 . 645 105 57 CYS C C 176.022 0.3 . 646 105 57 CYS CA C 62.79 0.3 . 647 105 57 CYS CB C 25.9 0.3 . 648 105 57 CYS N N 118.504 0.3 . 649 106 58 PHE H H 7.25 0.02 . 650 106 58 PHE HA H 4.137 0.02 . 651 106 58 PHE HB2 H 3.239 0.02 . 652 106 58 PHE HB3 H 2.484 0.02 . 653 106 58 PHE HD1 H 7.179 0.02 . 654 106 58 PHE HD2 H 7.179 0.02 . 655 106 58 PHE HE1 H 6.657 0.02 . 656 106 58 PHE HE2 H 6.657 0.02 . 657 106 58 PHE HZ H 6.79 0.02 . 658 106 58 PHE C C 177.692 0.3 . 659 106 58 PHE CA C 58.303 0.3 . 660 106 58 PHE CB C 39.094 0.3 . 661 106 58 PHE CD2 C 129.826 0.3 . 662 106 58 PHE CE2 C 127.629 0.3 . 663 106 58 PHE CZ C 127.649 0.3 . 664 106 58 PHE N N 116.125 0.3 . 665 107 59 LYS H H 7.779 0.02 . 666 107 59 LYS HA H 3.722 0.02 . 667 107 59 LYS HB2 H 1.944 0.02 . 668 107 59 LYS HB3 H 1.814 0.02 . 669 107 59 LYS HG2 H 1.19 0.02 . 670 107 59 LYS HG3 H 1.19 0.02 . 671 107 59 LYS HD2 H 1.523 0.02 . 672 107 59 LYS HD3 H 1.523 0.02 . 673 107 59 LYS HE2 H 2.808 0.02 . 674 107 59 LYS HE3 H 2.808 0.02 . 675 107 59 LYS C C 176.265 0.3 . 676 107 59 LYS CA C 57.188 0.3 . 677 107 59 LYS CB C 29.027 0.3 . 678 107 59 LYS CG C 24.651 0.3 . 679 107 59 LYS CD C 28.715 0.3 . 680 107 59 LYS N N 115.617 0.3 . 681 108 60 GLU H H 7.576 0.02 . 682 108 60 GLU HA H 4.519 0.02 . 683 108 60 GLU HB2 H 2.00 0.02 . 684 108 60 GLU HB3 H 1.922 0.02 . 685 108 60 GLU HG2 H 2.225 0.02 . 686 108 60 GLU HG3 H 2.225 0.02 . 687 108 60 GLU C C 175.306 0.3 . 688 108 60 GLU CA C 53.729 0.3 . 689 108 60 GLU CB C 32.455 0.3 . 690 108 60 GLU CG C 33.717 0.3 . 691 108 60 GLU N N 116.373 0.3 . 692 109 61 GLN H H 8.737 0.02 . 693 109 61 GLN HA H 3.975 0.02 . 694 109 61 GLN HB2 H 1.937 0.02 . 695 109 61 GLN HB3 H 1.869 0.02 . 696 109 61 GLN HG2 H 2.251 0.02 . 697 109 61 GLN HG3 H 2.197 0.02 . 698 109 61 GLN HE21 H 7.373 0.02 . 699 109 61 GLN HE22 H 6.676 0.02 . 700 109 61 GLN C C 175.008 0.3 . 701 109 61 GLN CA C 57.342 0.3 . 702 109 61 GLN CB C 29.025 0.3 . 703 109 61 GLN CG C 33.714 0.3 . 704 109 61 GLN N N 119.09 0.3 . 705 109 61 GLN NE2 N 111.633 0.3 . 706 110 62 THR H H 7.635 0.02 . 707 110 62 THR HA H 4.125 0.02 . 708 110 62 THR HB H 3.937 0.02 . 709 110 62 THR HG2 H 0.912 0.02 . 710 110 62 THR C C 179.886 0.3 . 711 110 62 THR CA C 59.54 0.3 . 712 110 62 THR CB C 69.412 0.3 . 713 110 62 THR CG2 C 19.654 0.3 . 714 110 62 THR N N 110.698 0.3 . 715 111 63 LEU H H 8.753 0.02 . 716 111 63 LEU HA H 4.104 0.02 . 717 111 63 LEU HB2 H 1.263 0.02 . 718 111 63 LEU HB3 H 1.111 0.02 . 719 111 63 LEU HG H 1.046 0.02 . 720 111 63 LEU HD1 H 0.325 0.02 . 721 111 63 LEU HD2 H 0.304 0.02 . 722 111 63 LEU C C 175.551 0.3 . 723 111 63 LEU CA C 53.274 0.3 . 724 111 63 LEU CB C 42.747 0.3 . 725 111 63 LEU CG C 26.254 0.3 . 726 111 63 LEU CD1 C 22.155 0.3 . 727 111 63 LEU CD2 C 24.354 0.3 . 728 111 63 LEU N N 123.034 0.3 . 729 112 64 ILE H H 7.442 0.02 . 730 112 64 ILE HA H 4.124 0.02 . 731 112 64 ILE HB H 1.57 0.02 . 732 112 64 ILE HG12 H 1.446 0.02 . 733 112 64 ILE HG13 H 1.446 0.02 . 734 112 64 ILE HG2 H 0.864 0.02 . 735 112 64 ILE HD1 H 0.856 0.02 . 736 112 64 ILE C C 174.318 0.3 . 737 112 64 ILE CA C 64.017 0.3 . 738 112 64 ILE CB C 36.839 0.3 . 739 112 64 ILE CG1 C 28.091 0.3 . 740 112 64 ILE CG2 C 17.15 0.3 . 741 112 64 ILE CD1 C 13.086 0.3 . 742 112 64 ILE N N 118.846 0.3 . 743 113 65 GLY H H 9.116 0.02 . 744 113 65 GLY HA2 H 3.373 0.02 . 745 113 65 GLY HA3 H 3.152 0.02 . 746 113 65 GLY C C 177.127 0.3 . 747 113 65 GLY CA C 44.587 0.3 . 748 113 65 GLY N N 113.909 0.3 . 749 114 66 ARG H H 7.629 0.02 . 750 114 66 ARG HA H 4.262 0.02 . 751 114 66 ARG HB2 H 1.634 0.02 . 752 114 66 ARG HB3 H 1.503 0.02 . 753 114 66 ARG HG2 H 1.313 0.02 . 754 114 66 ARG HG3 H 1.278 0.02 . 755 114 66 ARG HD2 H 2.829 0.02 . 756 114 66 ARG HD3 H 2.829 0.02 . 757 114 66 ARG HE H 7.314 0.02 . 758 114 66 ARG HH11 H 6.56 0.02 . 759 114 66 ARG HH12 H 6.56 0.02 . 760 114 66 ARG HH21 H 6.734 0.02 . 761 114 66 ARG HH22 H 6.734 0.02 . 762 114 66 ARG C C 175.263 0.3 . 763 114 66 ARG CA C 54.219 0.3 . 764 114 66 ARG CB C 29.346 0.3 . 765 114 66 ARG CG C 26.825 0.3 . 766 114 66 ARG N N 118.621 0.3 . 767 114 66 ARG NE N 83.008 0.3 . 768 115 67 SER H H 8.714 0.02 . 769 115 67 SER HA H 4.571 0.02 . 770 115 67 SER HB2 H 3.918 0.02 . 771 115 67 SER HB3 H 3.76 0.02 . 772 115 67 SER HG H 7.221 0.02 . 773 115 67 SER C C 175.578 0.3 . 774 115 67 SER CA C 57.347 0.3 . 775 115 67 SER CB C 64.319 0.3 . 776 115 67 SER N N 116.557 0.3 . 777 116 68 LEU H H 8.438 0.02 . 778 116 68 LEU HA H 3.764 0.02 . 779 116 68 LEU HB2 H 1.498 0.02 . 780 116 68 LEU HB3 H 1.498 0.02 . 781 116 68 LEU HG H 1.596 0.02 . 782 116 68 LEU HD1 H 0.797 0.02 . 783 116 68 LEU HD2 H 0.735 0.02 . 784 116 68 LEU C C 173.402 0.3 . 785 116 68 LEU CA C 58.279 0.3 . 786 116 68 LEU CB C 41.518 0.3 . 787 116 68 LEU CG C 26.212 0.3 . 788 116 68 LEU CD1 C 24.336 0.3 . 789 116 68 LEU CD2 C 24.966 0.3 . 790 116 68 LEU N N 124.17 0.3 . 791 117 69 ALA H H 8.491 0.02 . 792 117 69 ALA HA H 3.943 0.02 . 793 117 69 ALA HB H 1.216 0.02 . 794 117 69 ALA C C 173.01 0.3 . 795 117 69 ALA CA C 54.529 0.3 . 796 117 69 ALA CB C 17.776 0.3 . 797 117 69 ALA N N 117.646 0.3 . 798 118 70 GLU H H 7.185 0.02 . 799 118 70 GLU HA H 3.914 0.02 . 800 118 70 GLU HB2 H 2.05 0.02 . 801 118 70 GLU HB3 H 1.947 0.02 . 802 118 70 GLU HG2 H 2.279 0.02 . 803 118 70 GLU HG3 H 2.138 0.02 . 804 118 70 GLU C C 174.071 0.3 . 805 118 70 GLU CA C 57.642 0.3 . 806 118 70 GLU CB C 29.664 0.3 . 807 118 70 GLU CG C 36.827 0.3 . 808 118 70 GLU N N 114.327 0.3 . 809 119 71 LEU H H 7.203 0.02 . 810 119 71 LEU HA H 4.031 0.02 . 811 119 71 LEU HB2 H 1.415 0.02 . 812 119 71 LEU HB3 H 1.158 0.02 . 813 119 71 LEU HG H 1.271 0.02 . 814 119 71 LEU HD1 H 0.23 0.02 . 815 119 71 LEU HD2 H 0.171 0.02 . 816 119 71 LEU C C 173.633 0.3 . 817 119 71 LEU CA C 56.088 0.3 . 818 119 71 LEU CB C 42.156 0.3 . 819 119 71 LEU CG C 26.227 0.3 . 820 119 71 LEU CD1 C 22.483 0.3 . 821 119 71 LEU CD2 C 25.287 0.3 . 822 119 71 LEU N N 118.941 0.3 . 823 120 72 SER H H 8.063 0.02 . 824 120 72 SER HA H 4.468 0.02 . 825 120 72 SER HB2 H 3.703 0.02 . 826 120 72 SER HB3 H 3.399 0.02 . 827 120 72 SER HG H 6.328 0.02 . 828 120 72 SER C C 178.141 0.3 . 829 120 72 SER CA C 57.183 0.3 . 830 120 72 SER CB C 62.333 0.3 . 831 120 72 SER N N 111.498 0.3 . 832 121 73 GLU H H 9.351 0.02 . 833 121 73 GLU HA H 4.191 0.02 . 834 121 73 GLU HB2 H 2.087 0.02 . 835 121 73 GLU HB3 H 2.087 0.02 . 836 121 73 GLU HG2 H 2.387 0.02 . 837 121 73 GLU HG3 H 2.227 0.02 . 838 121 73 GLU C C 174.777 0.3 . 839 121 73 GLU CA C 61.315 0.3 . 840 121 73 GLU CB C 26.213 0.3 . 841 121 73 GLU CG C 36.208 0.3 . 842 121 73 GLU N N 131.328 0.3 . 843 122 74 PRO HA H 4.265 0.02 . 844 122 74 PRO HB2 H 2.307 0.02 . 845 122 74 PRO HB3 H 2.307 0.02 . 846 122 74 PRO HG2 H 2.041 0.02 . 847 122 74 PRO HG3 H 1.951 0.02 . 848 122 74 PRO HD2 H 3.681 0.02 . 849 122 74 PRO HD3 H 3.681 0.02 . 850 122 74 PRO C C 170.954 0.3 . 851 122 74 PRO CA C 65.955 0.3 . 852 122 74 PRO CB C 31.211 0.3 . 853 122 74 PRO CG C 28.077 0.3 . 854 122 74 PRO CD C 54.349 0.3 . 855 123 75 LEU H H 7.741 0.02 . 856 123 75 LEU HA H 4.101 0.02 . 857 123 75 LEU HB2 H 1.845 0.02 . 858 123 75 LEU HB3 H 1.845 0.02 . 859 123 75 LEU HG H 1.555 0.02 . 860 123 75 LEU HD1 H 1.00 0.02 . 861 123 75 LEU HD2 H 0.951 0.02 . 862 123 75 LEU C C 173.554 0.3 . 863 123 75 LEU CA C 57.523 0.3 . 864 123 75 LEU CB C 41.526 0.3 . 865 123 75 LEU CG C 26.523 0.3 . 866 123 75 LEU CD1 C 23.683 0.3 . 867 123 75 LEU CD2 C 25.621 0.3 . 868 123 75 LEU N N 119.401 0.3 . 869 124 76 ALA H H 8.113 0.02 . 870 124 76 ALA HA H 3.842 0.02 . 871 124 76 ALA HB H 1.341 0.02 . 872 124 76 ALA C C 171.575 0.3 . 873 124 76 ALA CA C 55.164 0.3 . 874 124 76 ALA CB C 17.152 0.3 . 875 124 76 ALA N N 121.144 0.3 . 876 125 77 ALA H H 8.391 0.02 . 877 125 77 ALA HA H 4.027 0.02 . 878 125 77 ALA HB H 1.39 0.02 . 879 125 77 ALA C C 171.323 0.3 . 880 125 77 ALA CA C 55.027 0.3 . 881 125 77 ALA CB C 17.78 0.3 . 882 125 77 ALA N N 120.159 0.3 . 883 126 78 PHE H H 7.898 0.02 . 884 126 78 PHE HA H 4.35 0.02 . 885 126 78 PHE HB2 H 3.321 0.02 . 886 126 78 PHE HB3 H 3.067 0.02 . 887 126 78 PHE HD1 H 6.974 0.02 . 888 126 78 PHE HD2 H 6.974 0.02 . 889 126 78 PHE HE1 H 6.946 0.02 . 890 126 78 PHE HE2 H 6.946 0.02 . 891 126 78 PHE HZ H 7.054 0.02 . 892 126 78 PHE C C 172.34 0.3 . 893 126 78 PHE CA C 59.688 0.3 . 894 126 78 PHE CB C 38.529 0.3 . 895 126 78 PHE CD2 C 128.569 0.3 . 896 126 78 PHE CE2 C 128.263 0.3 . 897 126 78 PHE CZ C 127.039 0.3 . 898 126 78 PHE N N 120.312 0.3 . 899 127 79 VAL H H 8.215 0.02 . 900 127 79 VAL HA H 3.857 0.02 . 901 127 79 VAL HB H 1.917 0.02 . 902 127 79 VAL HG1 H 0.83 0.02 . 903 127 79 VAL HG2 H 0.638 0.02 . 904 127 79 VAL C C 173.636 0.3 . 905 127 79 VAL CA C 67.314 0.3 . 906 127 79 VAL CB C 31.524 0.3 . 907 127 79 VAL CG1 C 24.029 0.3 . 908 127 79 VAL CG2 C 20.897 0.3 . 909 127 79 VAL N N 121.151 0.3 . 910 128 80 LYS H H 8.061 0.02 . 911 128 80 LYS HA H 4.003 0.02 . 912 128 80 LYS HB2 H 1.822 0.02 . 913 128 80 LYS HB3 H 1.734 0.02 . 914 128 80 LYS HG2 H 1.404 0.02 . 915 128 80 LYS HG3 H 1.404 0.02 . 916 128 80 LYS HD2 H 1.569 0.02 . 917 128 80 LYS HD3 H 1.569 0.02 . 918 128 80 LYS HE2 H 2.856 0.02 . 919 128 80 LYS HE3 H 2.856 0.02 . 920 128 80 LYS C C 173.013 0.3 . 921 128 80 LYS CA C 58.747 0.3 . 922 128 80 LYS CB C 32.781 0.3 . 923 128 80 LYS CG C 24.342 0.3 . 924 128 80 LYS CD C 28.093 0.3 . 925 128 80 LYS N N 117.805 0.3 . 926 129 81 LYS H H 8.309 0.02 . 927 129 81 LYS HA H 4.409 0.02 . 928 129 81 LYS HB2 H 1.808 0.02 . 929 129 81 LYS HB3 H 1.774 0.02 . 930 129 81 LYS HG2 H 1.316 0.02 . 931 129 81 LYS HG3 H 1.316 0.02 . 932 129 81 LYS HD2 H 1.582 0.02 . 933 129 81 LYS HD3 H 1.582 0.02 . 934 129 81 LYS HE2 H 2.849 0.02 . 935 129 81 LYS HE3 H 2.849 0.02 . 936 129 81 LYS C C 173.96 0.3 . 937 129 81 LYS CA C 55.931 0.3 . 938 129 81 LYS CB C 33.711 0.3 . 939 129 81 LYS CG C 24.655 0.3 . 940 129 81 LYS CD C 29.022 0.3 . 941 129 81 LYS N N 114.806 0.3 . 942 130 82 GLY H H 7.566 0.02 . 943 130 82 GLY HA2 H 3.972 0.02 . 944 130 82 GLY HA3 H 3.699 0.02 . 945 130 82 GLY C C 177.883 0.3 . 946 130 82 GLY CA C 45.951 0.3 . 947 130 82 GLY N N 108.257 0.3 . 948 131 83 LYS H H 8.601 0.02 . 949 131 83 LYS HA H 4.346 0.02 . 950 131 83 LYS HB2 H 1.955 0.02 . 951 131 83 LYS HB3 H 1.688 0.02 . 952 131 83 LYS HG2 H 1.306 0.02 . 953 131 83 LYS HG3 H 1.306 0.02 . 954 131 83 LYS HD2 H 1.453 0.02 . 955 131 83 LYS HD3 H 1.363 0.02 . 956 131 83 LYS HE2 H 2.862 0.02 . 957 131 83 LYS HE3 H 2.862 0.02 . 958 131 83 LYS C C 174.687 0.3 . 959 131 83 LYS CA C 55.933 0.3 . 960 131 83 LYS CB C 33.088 0.3 . 961 131 83 LYS CG C 24.338 0.3 . 962 131 83 LYS CD C 24.64 0.3 . 963 131 83 LYS N N 118.403 0.3 . 964 132 84 THR H H 7.51 0.02 . 965 132 84 THR HA H 4.775 0.02 . 966 132 84 THR HB H 4.543 0.02 . 967 132 84 THR HG2 H 1.219 0.02 . 968 132 84 THR C C 177.198 0.3 . 969 132 84 THR CA C 59.7 0.3 . 970 132 84 THR CB C 70.737 0.3 . 971 132 84 THR CG2 C 21.685 0.3 . 972 132 84 THR N N 109.896 0.3 . 973 133 85 ASP H H 8.671 0.02 . 974 133 85 ASP HA H 4.581 0.02 . 975 133 85 ASP HB2 H 3.125 0.02 . 976 133 85 ASP HB3 H 2.685 0.02 . 977 133 85 ASP C C 176.721 0.3 . 978 133 85 ASP CA C 54.534 0.3 . 979 133 85 ASP CB C 41.242 0.3 . 980 133 85 ASP N N 118.747 0.3 . 981 134 86 GLU H H 7.44 0.02 . 982 134 86 GLU HA H 5.786 0.02 . 983 134 86 GLU HB2 H 1.787 0.02 . 984 134 86 GLU HB3 H 1.787 0.02 . 985 134 86 GLU HG2 H 2.006 0.02 . 986 134 86 GLU HG3 H 1.953 0.02 . 987 134 86 GLU C C 176.579 0.3 . 988 134 86 GLU CA C 54.056 0.3 . 989 134 86 GLU CB C 33.717 0.3 . 990 134 86 GLU CG C 35.588 0.3 . 991 134 86 GLU N N 117.141 0.3 . 992 135 87 GLU H H 8.446 0.02 . 993 135 87 GLU HA H 4.278 0.02 . 994 135 87 GLU HB2 H 0.625 0.02 . 995 135 87 GLU HB3 H 0.625 0.02 . 996 135 87 GLU HG2 H 1.651 0.02 . 997 135 87 GLU HG3 H 1.469 0.02 . 998 135 87 GLU C C 177.954 0.3 . 999 135 87 GLU CA C 54.672 0.3 . 1000 135 87 GLU CB C 32.437 0.3 . 1001 135 87 GLU CG C 35.27 0.3 . 1002 135 87 GLU N N 123.978 0.3 . 1003 136 88 ILE H H 8.557 0.02 . 1004 136 88 ILE HA H 4.845 0.02 . 1005 136 88 ILE HB H 1.595 0.02 . 1006 136 88 ILE HG12 H 1.408 0.02 . 1007 136 88 ILE HG13 H 0.917 0.02 . 1008 136 88 ILE HG2 H 0.638 0.02 . 1009 136 88 ILE HD1 H 0.685 0.02 . 1010 136 88 ILE C C 175.277 0.3 . 1011 136 88 ILE CA C 59.666 0.3 . 1012 136 88 ILE CB C 37.779 0.3 . 1013 136 88 ILE CG1 C 27.454 0.3 . 1014 136 88 ILE CG2 C 17.153 0.3 . 1015 136 88 ILE CD1 C 11.839 0.3 . 1016 136 88 ILE N N 123.4 0.3 . 1017 137 89 ILE H H 9.028 0.02 . 1018 137 89 ILE HA H 4.459 0.02 . 1019 137 89 ILE HB H 1.636 0.02 . 1020 137 89 ILE HG12 H 1.186 0.02 . 1021 137 89 ILE HG13 H 1.186 0.02 . 1022 137 89 ILE HG2 H 0.631 0.02 . 1023 137 89 ILE HD1 H 0.658 0.02 . 1024 137 89 ILE C C 178.213 0.3 . 1025 137 89 ILE CA C 58.419 0.3 . 1026 137 89 ILE CB C 41.482 0.3 . 1027 137 89 ILE CG1 C 26.526 0.3 . 1028 137 89 ILE CG2 C 16.835 0.3 . 1029 137 89 ILE CD1 C 13.395 0.3 . 1030 137 89 ILE N N 124.147 0.3 . 1031 138 90 GLU H H 8.17 0.02 . 1032 138 90 GLU HA H 4.842 0.02 . 1033 138 90 GLU HB2 H 1.788 0.02 . 1034 138 90 GLU HB3 H 1.708 0.02 . 1035 138 90 GLU HG2 H 1.934 0.02 . 1036 138 90 GLU HG3 H 1.767 0.02 . 1037 138 90 GLU C C 175.886 0.3 . 1038 138 90 GLU CA C 54.813 0.3 . 1039 138 90 GLU CB C 30.593 0.3 . 1040 138 90 GLU CG C 36.21 0.3 . 1041 138 90 GLU N N 123.131 0.3 . 1042 139 91 LEU H H 8.78 0.02 . 1043 139 91 LEU HA H 4.475 0.02 . 1044 139 91 LEU HB2 H 1.2 0.02 . 1045 139 91 LEU HB3 H 1.048 0.02 . 1046 139 91 LEU HG H 1.076 0.02 . 1047 139 91 LEU HD1 H 0.425 0.02 . 1048 139 91 LEU HD2 H 0.16 0.02 . 1049 139 91 LEU C C 175.572 0.3 . 1050 139 91 LEU CA C 53.436 0.3 . 1051 139 91 LEU CB C 44.018 0.3 . 1052 139 91 LEU CG C 26.507 0.3 . 1053 139 91 LEU CD1 C 24.326 0.3 . 1054 139 91 LEU CD2 C 24.34 0.3 . 1055 139 91 LEU N N 127.065 0.3 . 1056 140 92 ASN H H 9.402 0.02 . 1057 140 92 ASN HA H 4.211 0.02 . 1058 140 92 ASN HB2 H 2.774 0.02 . 1059 140 92 ASN HB3 H 2.441 0.02 . 1060 140 92 ASN HD21 H 7.218 0.02 . 1061 140 92 ASN HD22 H 6.879 0.02 . 1062 140 92 ASN C C 176.196 0.3 . 1063 140 92 ASN CA C 53.93 0.3 . 1064 140 92 ASN CB C 37.465 0.3 . 1065 140 92 ASN N N 124.873 0.3 . 1066 140 92 ASN ND2 N 112.65 0.3 . 1067 141 93 GLY H H 8.627 0.02 . 1068 141 93 GLY HA2 H 4.026 0.02 . 1069 141 93 GLY HA3 H 3.472 0.02 . 1070 141 93 GLY C C 177.768 0.3 . 1071 141 93 GLY CA C 45.15 0.3 . 1072 141 93 GLY N N 103.812 0.3 . 1073 142 94 LYS H H 7.646 0.02 . 1074 142 94 LYS HA H 4.53 0.02 . 1075 142 94 LYS HB2 H 1.699 0.02 . 1076 142 94 LYS HB3 H 1.595 0.02 . 1077 142 94 LYS HG2 H 1.292 0.02 . 1078 142 94 LYS HG3 H 1.292 0.02 . 1079 142 94 LYS HD2 H 1.608 0.02 . 1080 142 94 LYS HD3 H 1.608 0.02 . 1081 142 94 LYS HE2 H 2.877 0.02 . 1082 142 94 LYS HE3 H 2.877 0.02 . 1083 142 94 LYS C C 176.264 0.3 . 1084 142 94 LYS CA C 54.161 0.3 . 1085 142 94 LYS CB C 34.334 0.3 . 1086 142 94 LYS CG C 24.339 0.3 . 1087 142 94 LYS CD C 28.715 0.3 . 1088 142 94 LYS N N 121.425 0.3 . 1089 143 95 GLN H H 8.588 0.02 . 1090 143 95 GLN HA H 4.591 0.02 . 1091 143 95 GLN HB2 H 1.838 0.02 . 1092 143 95 GLN HB3 H 1.684 0.02 . 1093 143 95 GLN HG2 H 2.263 0.02 . 1094 143 95 GLN HG3 H 2.039 0.02 . 1095 143 95 GLN HE21 H 7.381 0.02 . 1096 143 95 GLN HE22 H 6.594 0.02 . 1097 143 95 GLN C C 176.634 0.3 . 1098 143 95 GLN CA C 55.477 0.3 . 1099 143 95 GLN CB C 29.327 0.3 . 1100 143 95 GLN CG C 33.716 0.3 . 1101 143 95 GLN N N 122.931 0.3 . 1102 143 95 GLN NE2 N 110.901 0.3 . 1103 144 96 LEU H H 8.836 0.02 . 1104 144 96 LEU HA H 5.07 0.02 . 1105 144 96 LEU HB2 H 1.36 0.02 . 1106 144 96 LEU HB3 H 1.36 0.02 . 1107 144 96 LEU HG H 1.567 0.02 . 1108 144 96 LEU HD1 H 0.827 0.02 . 1109 144 96 LEU HD2 H 0.706 0.02 . 1110 144 96 LEU C C 176.567 0.3 . 1111 144 96 LEU CA C 53.111 0.3 . 1112 144 96 LEU CB C 45.299 0.3 . 1113 144 96 LEU CG C 26.528 0.3 . 1114 144 96 LEU CD1 C 24.316 0.3 . 1115 144 96 LEU CD2 C 26.826 0.3 . 1116 144 96 LEU N N 123.047 0.3 . 1117 145 97 LYS H H 8.948 0.02 . 1118 145 97 LYS HA H 4.711 0.02 . 1119 145 97 LYS HB2 H 1.524 0.02 . 1120 145 97 LYS HB3 H 1.524 0.02 . 1121 145 97 LYS HG2 H 1.379 0.02 . 1122 145 97 LYS HG3 H 1.379 0.02 . 1123 145 97 LYS HD2 H 1.41 0.02 . 1124 145 97 LYS HD3 H 1.41 0.02 . 1125 145 97 LYS HE2 H 2.651 0.02 . 1126 145 97 LYS HE3 H 2.651 0.02 . 1127 145 97 LYS C C 176.739 0.3 . 1128 145 97 LYS CA C 55.061 0.3 . 1129 145 97 LYS CB C 33.769 0.3 . 1130 145 97 LYS CG C 28.703 0.3 . 1131 145 97 LYS CD C 29.019 0.3 . 1132 145 97 LYS N N 122.967 0.3 . 1133 146 98 VAL H H 9.156 0.02 . 1134 146 98 VAL HA H 4.935 0.02 . 1135 146 98 VAL HB H 1.521 0.02 . 1136 146 98 VAL HG1 H 0.357 0.02 . 1137 146 98 VAL HG2 H 0.304 0.02 . 1138 146 98 VAL C C 176.764 0.3 . 1139 146 98 VAL CA C 59.242 0.3 . 1140 146 98 VAL CB C 33.412 0.3 . 1141 146 98 VAL CG1 C 21.52 0.3 . 1142 146 98 VAL CG2 C 21.215 0.3 . 1143 146 98 VAL N N 127.949 0.3 . 1144 147 99 ILE H H 8.716 0.02 . 1145 147 99 ILE HA H 5.145 0.02 . 1146 147 99 ILE HB H 1.786 0.02 . 1147 147 99 ILE HG12 H 1.529 0.02 . 1148 147 99 ILE HG13 H 1.135 0.02 . 1149 147 99 ILE HG2 H 0.782 0.02 . 1150 147 99 ILE HD1 H 0.701 0.02 . 1151 147 99 ILE C C 175.859 0.3 . 1152 147 99 ILE CA C 59.507 0.3 . 1153 147 99 ILE CB C 40.885 0.3 . 1154 147 99 ILE CG1 C 27.772 0.3 . 1155 147 99 ILE CG2 C 16.838 0.3 . 1156 147 99 ILE CD1 C 13.083 0.3 . 1157 147 99 ILE N N 124.038 0.3 . 1158 148 100 VAL H H 8.896 0.02 . 1159 148 100 VAL HA H 4.847 0.02 . 1160 148 100 VAL HB H 1.669 0.02 . 1161 148 100 VAL HG1 H 0.69 0.02 . 1162 148 100 VAL HG2 H 0.659 0.02 . 1163 148 100 VAL C C 178.007 0.3 . 1164 148 100 VAL CA C 58.433 0.3 . 1165 148 100 VAL CB C 34.657 0.3 . 1166 148 100 VAL CG1 C 22.173 0.3 . 1167 148 100 VAL CG2 C 20.279 0.3 . 1168 148 100 VAL N N 124.782 0.3 . 1169 149 101 HIS H H 8.772 0.02 . 1170 149 101 HIS HA H 4.544 0.02 . 1171 149 101 HIS HB2 H 3.094 0.02 . 1172 149 101 HIS HB3 H 2.994 0.02 . 1173 149 101 HIS HD2 H 6.943 0.02 . 1174 149 101 HIS HE1 H 7.653 0.02 . 1175 149 101 HIS C C 175.703 0.3 . 1176 149 101 HIS CA C 54.595 0.3 . 1177 149 101 HIS CB C 30.27 0.3 . 1178 149 101 HIS CD2 C 116.724 0.3 . 1179 149 101 HIS CE1 C 135.781 0.3 . 1180 149 101 HIS N N 126.936 0.3 . 1181 150 102 ARG H H 8.355 0.02 . 1182 150 102 ARG HA H 4.284 0.02 . 1183 150 102 ARG HB2 H 2.434 0.02 . 1184 150 102 ARG HB3 H 2.302 0.02 . 1185 150 102 ARG HG2 H 1.7 0.02 . 1186 150 102 ARG HG3 H 1.7 0.02 . 1187 150 102 ARG HD2 H 3.068 0.02 . 1188 150 102 ARG HD3 H 3.068 0.02 . 1189 150 102 ARG HE H 7.086 0.02 . 1190 150 102 ARG HH11 H 6.449 0.02 . 1191 150 102 ARG HH12 H 6.449 0.02 . 1192 150 102 ARG HH21 H 6.698 0.02 . 1193 150 102 ARG HH22 H 6.698 0.02 . 1194 150 102 ARG C C 174.935 0.3 . 1195 150 102 ARG CA C 55.626 0.3 . 1196 150 102 ARG CB C 30.27 0.3 . 1197 150 102 ARG CG C 27.142 0.3 . 1198 150 102 ARG CD C 43.025 0.3 . 1199 150 102 ARG N N 120.892 0.3 . 1200 150 102 ARG NE N 85.321 0.3 . 1201 151 103 HIS H H 8.00 0.02 . 1202 151 103 HIS HA H 4.156 0.02 . 1203 151 103 HIS HB2 H 3.165 0.02 . 1204 151 103 HIS HB3 H 3.052 0.02 . 1205 151 103 HIS HD2 H 7.073 0.02 . 1206 151 103 HIS HE1 H 7.834 0.02 . 1207 151 103 HIS C C 173.887 0.3 . 1208 151 103 HIS CA C 60.434 0.3 . 1209 151 103 HIS CB C 37.774 0.3 . 1210 151 103 HIS CD2 C 116.734 0.3 . 1211 151 103 HIS CE1 C 135.167 0.3 . 1212 151 103 HIS N N 120.898 0.3 . 1213 152 104 GLU H H 7.61 0.02 . 1214 152 104 GLU HA H 3.729 0.02 . 1215 152 104 GLU HB2 H 1.707 0.02 . 1216 152 104 GLU HB3 H 1.707 0.02 . 1217 152 104 GLU HG2 H 1.976 0.02 . 1218 152 104 GLU HG3 H 1.976 0.02 . 1219 152 104 GLU C C 174.812 0.3 . 1220 152 104 GLU CA C 58.915 0.3 . 1221 152 104 GLU CB C 28.352 0.3 . 1222 152 104 GLU CG C 33.506 0.3 . 1223 152 104 GLU N N 117.568 0.3 . 1224 153 105 ARG H H 7.623 0.02 . 1225 153 105 ARG HA H 4.217 0.02 . 1226 153 105 ARG HB2 H 1.883 0.02 . 1227 153 105 ARG HB3 H 1.787 0.02 . 1228 153 105 ARG HG2 H 1.569 0.02 . 1229 153 105 ARG HG3 H 1.391 0.02 . 1230 153 105 ARG HD2 H 3.093 0.02 . 1231 153 105 ARG HD3 H 3.093 0.02 . 1232 153 105 ARG HE H 7.08 0.02 . 1233 153 105 ARG C C 177.12 0.3 . 1234 153 105 ARG CA C 57.048 0.3 . 1235 153 105 ARG CB C 29.518 0.3 . 1236 153 105 ARG CG C 26.913 0.3 . 1237 153 105 ARG CD C 43.088 0.3 . 1238 153 105 ARG N N 115.866 0.3 . 1239 153 105 ARG NE N 83.693 0.3 . 1240 154 106 LEU H H 7.842 0.02 . 1241 154 106 LEU HA H 3.546 0.02 . 1242 154 106 LEU HB2 H 1.391 0.02 . 1243 154 106 LEU HB3 H 1.347 0.02 . 1244 154 106 LEU HG H 1.283 0.02 . 1245 154 106 LEU HD1 H 0.734 0.02 . 1246 154 106 LEU HD2 H 0.719 0.02 . 1247 154 106 LEU C C 178.007 0.3 . 1248 154 106 LEU CA C 56.701 0.3 . 1249 154 106 LEU CB C 47.152 0.3 . 1250 154 106 LEU CG C 27.159 0.3 . 1251 154 106 LEU CD1 C 22.778 0.3 . 1252 154 106 LEU CD2 C 24.965 0.3 . 1253 154 106 LEU N N 117.943 0.3 . 1254 155 107 LEU H H 7.385 0.02 . 1255 155 107 LEU HA H 5.133 0.02 . 1256 155 107 LEU HB2 H 1.373 0.02 . 1257 155 107 LEU HB3 H 1.342 0.02 . 1258 155 107 LEU HG H 1.35 0.02 . 1259 155 107 LEU HD1 H 0.573 0.02 . 1260 155 107 LEU HD2 H 0.477 0.02 . 1261 155 107 LEU C C 177.004 0.3 . 1262 155 107 LEU CA C 53.869 0.3 . 1263 155 107 LEU CB C 46.823 0.3 . 1264 155 107 LEU CG C 26.838 0.3 . 1265 155 107 LEU CD1 C 25.577 0.3 . 1266 155 107 LEU CD2 C 25.59 0.3 . 1267 155 107 LEU N N 118.156 0.3 . 1268 156 108 TYR H H 8.896 0.02 . 1269 156 108 TYR HA H 5.161 0.02 . 1270 156 108 TYR HB2 H 3.134 0.02 . 1271 156 108 TYR HB3 H 3.044 0.02 . 1272 156 108 TYR HD1 H 7.052 0.02 . 1273 156 108 TYR HD2 H 7.052 0.02 . 1274 156 108 TYR HE1 H 6.726 0.02 . 1275 156 108 TYR HE2 H 6.726 0.02 . 1276 156 108 TYR C C 176.637 0.3 . 1277 156 108 TYR CA C 54.636 0.3 . 1278 156 108 TYR CB C 45.501 0.3 . 1279 156 108 TYR CD1 C 130.479 0.3 . 1280 156 108 TYR CE1 C 115.15 0.3 . 1281 156 108 TYR N N 123.796 0.3 . 1282 157 109 PHE H H 8.99 0.02 . 1283 157 109 PHE HA H 5.414 0.02 . 1284 157 109 PHE HB2 H 2.85 0.02 . 1285 157 109 PHE HB3 H 2.625 0.02 . 1286 157 109 PHE HD1 H 6.925 0.02 . 1287 157 109 PHE HD2 H 6.925 0.02 . 1288 157 109 PHE HE1 H 6.869 0.02 . 1289 157 109 PHE HE2 H 6.869 0.02 . 1290 157 109 PHE HZ H 6.901 0.02 . 1291 157 109 PHE C C 176.637 0.3 . 1292 157 109 PHE CA C 55.599 0.3 . 1293 157 109 PHE CB C 42.288 0.3 . 1294 157 109 PHE CD1 C 129.218 0.3 . 1295 157 109 PHE CE1 C 129.227 0.3 . 1296 157 109 PHE CZ C 125.225 0.3 . 1297 157 109 PHE N N 119.284 0.3 . 1298 158 110 PHE H H 9.834 0.02 . 1299 158 110 PHE HA H 4.816 0.02 . 1300 158 110 PHE HB2 H 3.224 0.02 . 1301 158 110 PHE HB3 H 2.577 0.02 . 1302 158 110 PHE HD1 H 7.067 0.02 . 1303 158 110 PHE HD2 H 7.067 0.02 . 1304 158 110 PHE HE1 H 7.052 0.02 . 1305 158 110 PHE HE2 H 7.052 0.02 . 1306 158 110 PHE HZ H 7.04 0.02 . 1307 158 110 PHE C C 176.52 0.3 . 1308 158 110 PHE CA C 56.546 0.3 . 1309 158 110 PHE CB C 42.288 0.3 . 1310 158 110 PHE CD1 C 129.233 0.3 . 1311 158 110 PHE CE1 C 128.601 0.3 . 1312 158 110 PHE CZ C 126.051 0.3 . 1313 158 110 PHE N N 120.293 0.3 . 1314 159 111 ASP H H 8.687 0.02 . 1315 159 111 ASP HA H 4.823 0.02 . 1316 159 111 ASP HB2 H 2.716 0.02 . 1317 159 111 ASP HB3 H 2.409 0.02 . 1318 159 111 ASP C C 174.629 0.3 . 1319 159 111 ASP CA C 54.865 0.3 . 1320 159 111 ASP CB C 41.212 0.3 . 1321 159 111 ASP N N 121.388 0.3 . 1322 160 112 VAL H H 8.366 0.02 . 1323 160 112 VAL HA H 4.18 0.02 . 1324 160 112 VAL HB H 2.069 0.02 . 1325 160 112 VAL HG1 H 0.796 0.02 . 1326 160 112 VAL HG2 H 0.758 0.02 . 1327 160 112 VAL C C 175.962 0.3 . 1328 160 112 VAL CA C 62.061 0.3 . 1329 160 112 VAL CB C 32.154 0.3 . 1330 160 112 VAL CG1 C 21.525 0.3 . 1331 160 112 VAL CG2 C 20.593 0.3 . 1332 160 112 VAL N N 120.402 0.3 . 1333 161 113 THR H H 7.824 0.02 . 1334 161 113 THR HA H 4.697 0.02 . 1335 161 113 THR HB H 4.073 0.02 . 1336 161 113 THR HG2 H 1.098 0.02 . 1337 161 113 THR C C 172.087 0.3 . 1338 161 113 THR CA C 64.023 0.3 . 1339 161 113 THR CB C 70.214 0.3 . 1340 161 113 THR CG2 C 21.839 0.3 . 1341 161 113 THR N N 123.509 0.3 . stop_ save_