data_30676 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of biofilm-related EbsA from Synechococcus elongatus ; _BMRB_accession_number 30676 _BMRB_flat_file_name bmr30676.str _Entry_type original _Submission_date 2019-09-23 _Accession_date 2019-09-23 _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 Zhang N. . . 2 LiWang A. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 557 "13C chemical shifts" 302 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-28 original BMRB . stop_ _Original_release_date 2019-11-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of biofilm-related EbsA from Synechococcus elongatus ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang N. . . 2 LiWang A. L. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Biofilm-related protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 14425.336 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MRIDELVPADPRAVSLYTPY YSQANRRRYLPYALSLYQGS SIEGSRAVEGGAPISFVATW TVTPLPADMTRCHLQFNNDA ELTYEILLPNHEFLEYLIDM LMGYQRMQKTDFPGAFYRRL LGYDS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ILE 4 ASP 5 GLU 6 LEU 7 VAL 8 PRO 9 ALA 10 ASP 11 PRO 12 ARG 13 ALA 14 VAL 15 SER 16 LEU 17 TYR 18 THR 19 PRO 20 TYR 21 TYR 22 SER 23 GLN 24 ALA 25 ASN 26 ARG 27 ARG 28 ARG 29 TYR 30 LEU 31 PRO 32 TYR 33 ALA 34 LEU 35 SER 36 LEU 37 TYR 38 GLN 39 GLY 40 SER 41 SER 42 ILE 43 GLU 44 GLY 45 SER 46 ARG 47 ALA 48 VAL 49 GLU 50 GLY 51 GLY 52 ALA 53 PRO 54 ILE 55 SER 56 PHE 57 VAL 58 ALA 59 THR 60 TRP 61 THR 62 VAL 63 THR 64 PRO 65 LEU 66 PRO 67 ALA 68 ASP 69 MET 70 THR 71 ARG 72 CYS 73 HIS 74 LEU 75 GLN 76 PHE 77 ASN 78 ASN 79 ASP 80 ALA 81 GLU 82 LEU 83 THR 84 TYR 85 GLU 86 ILE 87 LEU 88 LEU 89 PRO 90 ASN 91 HIS 92 GLU 93 PHE 94 LEU 95 GLU 96 TYR 97 LEU 98 ILE 99 ASP 100 MET 101 LEU 102 MET 103 GLY 104 TYR 105 GLN 106 ARG 107 MET 108 GLN 109 LYS 110 THR 111 ASP 112 PHE 113 PRO 114 GLY 115 ALA 116 PHE 117 TYR 118 ARG 119 ARG 120 LEU 121 LEU 122 GLY 123 TYR 124 ASP 125 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Synechococcus elongatus' 1140 Bacteria . Synechococcus elongatus 'PCC 7942' Synpcc7942_0862 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.6 mM [U-99% 13C; U-99% 15N] EbsA, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.51 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version 1.414 loop_ _Vendor _Address _Electronic_address 'Woonghee Lee, Marco Tonelli, and John L. Markley' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details 'TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_IPAP-HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-HNCO' _Sample_label $sample_1 save_ save_2D_(HB)CB(CDCGCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CDCGCE)HE' _Sample_label $sample_1 save_ save_2D_(HB)CB(CDCG)HG_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CDCG)HG' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_4D_13C-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C NOESY' _Sample_label $sample_1 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' 125 . mM pH 7 . pH pressure 1013.25 . mbar temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS is used as internal reference' 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 4.87 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 4.87 internal direct . . . 1 DSS N 15 'methyl protons' ppm 4.87 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D IPAP-HNCO' '2D (HB)CB(CDCGCE)HE' '2D (HB)CB(CDCG)HG' '3D CC(CO)NH' '3D HCCH(CO)NH' '3D HBHA(CO)NH' '4D 13C-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ARG HA H 4.363 0.00 . 2 2 2 ARG HB2 H 1.950 0.00 . 3 2 2 ARG HB3 H 1.950 0.00 . 4 2 2 ARG HG2 H 1.645 0.00 . 5 2 2 ARG HG3 H 1.645 0.00 . 6 2 2 ARG HD2 H 3.217 0.00 . 7 2 2 ARG HD3 H 3.217 0.00 . 8 2 2 ARG CA C 55.690 0.00 . 9 2 2 ARG CB C 32.237 0.00 . 10 2 2 ARG CG C 27.369 0.00 . 11 2 2 ARG CD C 43.208 0.00 . 12 3 3 ILE H H 8.444 0.04 . 13 3 3 ILE HA H 3.376 0.00 . 14 3 3 ILE HB H 1.386 0.00 . 15 3 3 ILE HG12 H 0.752 0.00 . 16 3 3 ILE HG13 H 0.752 0.00 . 17 3 3 ILE HG2 H 0.589 0.00 . 18 3 3 ILE HD1 H 0.250 0.00 . 19 3 3 ILE CA C 64.437 0.00 . 20 3 3 ILE CB C 37.178 0.00 . 21 3 3 ILE CG1 C 29.999 0.00 . 22 3 3 ILE CG2 C 17.476 0.00 . 23 3 3 ILE CD1 C 13.421 0.00 . 24 3 3 ILE N N 121.842 0.01 . 25 4 4 ASP H H 8.196 0.04 . 26 4 4 ASP HA H 4.328 0.00 . 27 4 4 ASP HB2 H 2.815 0.00 . 28 4 4 ASP HB3 H 2.679 0.00 . 29 4 4 ASP CA C 54.828 0.00 . 30 4 4 ASP CB C 39.738 0.00 . 31 4 4 ASP N N 115.464 0.01 . 32 5 5 GLU H H 7.430 0.04 . 33 5 5 GLU HA H 4.394 0.00 . 34 5 5 GLU HB2 H 2.033 0.00 . 35 5 5 GLU HB3 H 2.033 0.00 . 36 5 5 GLU HG2 H 2.186 0.00 . 37 5 5 GLU HG3 H 2.186 0.00 . 38 5 5 GLU CA C 55.489 0.00 . 39 5 5 GLU CB C 31.087 0.00 . 40 5 5 GLU CG C 36.724 0.00 . 41 5 5 GLU N N 117.270 0.01 . 42 6 6 LEU H H 7.226 0.04 . 43 6 6 LEU HA H 4.310 0.00 . 44 6 6 LEU HB2 H 1.999 0.00 . 45 6 6 LEU HB3 H 1.999 0.00 . 46 6 6 LEU HG H 1.413 0.00 . 47 6 6 LEU HD1 H 1.010 0.00 . 48 6 6 LEU HD2 H 0.848 0.00 . 49 6 6 LEU CA C 55.903 0.00 . 50 6 6 LEU CB C 43.577 0.00 . 51 6 6 LEU CG C 27.874 0.00 . 52 6 6 LEU CD1 C 22.440 0.00 . 53 6 6 LEU CD2 C 22.440 0.00 . 54 6 6 LEU N N 119.140 0.02 . 55 7 7 VAL H H 7.911 0.04 . 56 7 7 VAL N N 116.820 0.01 . 57 8 8 PRO HB2 H 1.992 0.00 . 58 8 8 PRO HB3 H 1.992 0.00 . 59 8 8 PRO HG2 H 1.683 0.00 . 60 8 8 PRO HG3 H 1.524 0.00 . 61 8 8 PRO HD2 H 3.168 0.00 . 62 8 8 PRO HD3 H 3.168 0.00 . 63 8 8 PRO CA C 63.086 0.00 . 64 8 8 PRO CB C 31.762 0.00 . 65 8 8 PRO CG C 27.255 0.00 . 66 8 8 PRO CD C 50.324 0.00 . 67 9 9 ALA H H 7.579 0.04 . 68 9 9 ALA HA H 4.089 0.00 . 69 9 9 ALA HB H 1.321 0.00 . 70 9 9 ALA CA C 51.203 0.00 . 71 9 9 ALA CB C 20.335 0.00 . 72 9 9 ALA N N 124.998 0.00 . 73 10 10 ASP H H 8.332 0.04 . 74 10 10 ASP N N 119.483 0.00 . 75 11 11 PRO HA H 4.145 0.00 . 76 11 11 PRO HB2 H 2.392 0.00 . 77 11 11 PRO HB3 H 2.392 0.00 . 78 11 11 PRO HG2 H 2.067 0.00 . 79 11 11 PRO HG3 H 1.966 0.00 . 80 11 11 PRO HD2 H 3.837 0.00 . 81 11 11 PRO HD3 H 3.837 0.00 . 82 11 11 PRO CA C 65.181 0.00 . 83 11 11 PRO CB C 32.403 0.00 . 84 11 11 PRO CG C 27.287 0.00 . 85 11 11 PRO CD C 51.218 0.00 . 86 12 12 ARG H H 8.916 0.04 . 87 12 12 ARG HA H 4.101 0.00 . 88 12 12 ARG HB2 H 1.876 0.00 . 89 12 12 ARG HB3 H 1.876 0.00 . 90 12 12 ARG HG2 H 1.709 0.00 . 91 12 12 ARG HG3 H 1.709 0.00 . 92 12 12 ARG HD2 H 3.221 0.00 . 93 12 12 ARG HD3 H 3.221 0.00 . 94 12 12 ARG CA C 59.213 0.00 . 95 12 12 ARG CB C 29.602 0.00 . 96 12 12 ARG CG C 26.976 0.00 . 97 12 12 ARG CD C 43.172 0.00 . 98 12 12 ARG N N 119.090 0.02 . 99 13 13 ALA H H 7.619 0.04 . 100 13 13 ALA HA H 4.343 0.00 . 101 13 13 ALA HB H 1.594 0.00 . 102 13 13 ALA CA C 55.043 0.00 . 103 13 13 ALA CB C 18.145 0.00 . 104 13 13 ALA N N 123.562 0.01 . 105 14 14 VAL H H 7.830 0.04 . 106 14 14 VAL HA H 3.323 0.00 . 107 14 14 VAL HB H 2.110 0.00 . 108 14 14 VAL HG1 H 0.849 0.00 . 109 14 14 VAL HG2 H 0.849 0.00 . 110 14 14 VAL CA C 66.637 0.00 . 111 14 14 VAL CB C 31.790 0.00 . 112 14 14 VAL CG1 C 23.512 0.00 . 113 14 14 VAL CG2 C 21.578 0.00 . 114 14 14 VAL N N 117.007 0.01 . 115 15 15 SER H H 8.416 0.04 . 116 15 15 SER HA H 3.992 0.00 . 117 15 15 SER HB2 H 3.992 0.00 . 118 15 15 SER HB3 H 3.992 0.00 . 119 15 15 SER CA C 62.329 0.00 . 120 15 15 SER CB C 63.180 0.00 . 121 15 15 SER N N 115.434 0.01 . 122 16 16 LEU H H 7.450 0.04 . 123 16 16 LEU HA H 4.150 0.00 . 124 16 16 LEU HB2 H 2.027 0.00 . 125 16 16 LEU HB3 H 1.802 0.00 . 126 16 16 LEU HG H 1.470 0.00 . 127 16 16 LEU HD1 H 1.014 0.00 . 128 16 16 LEU HD2 H 1.014 0.00 . 129 16 16 LEU CA C 57.301 0.00 . 130 16 16 LEU CB C 42.371 0.00 . 131 16 16 LEU CG C 26.491 0.00 . 132 16 16 LEU CD1 C 24.964 0.00 . 133 16 16 LEU CD2 C 23.330 0.00 . 134 16 16 LEU N N 120.153 0.01 . 135 17 17 TYR H H 7.790 0.04 . 136 17 17 TYR HA H 4.405 0.00 . 137 17 17 TYR HB2 H 3.314 0.00 . 138 17 17 TYR HB3 H 3.036 0.00 . 139 17 17 TYR CA C 60.714 0.00 . 140 17 17 TYR CB C 41.539 0.00 . 141 17 17 TYR N N 114.373 0.01 . 142 18 18 THR H H 8.138 0.04 . 143 18 18 THR N N 117.240 0.00 . 144 19 19 PRO HA H 4.217 0.00 . 145 19 19 PRO HB2 H 2.136 0.00 . 146 19 19 PRO HB3 H 2.136 0.00 . 147 19 19 PRO HG2 H 1.817 0.00 . 148 19 19 PRO HG3 H 1.212 0.00 . 149 19 19 PRO HD2 H 3.378 0.00 . 150 19 19 PRO HD3 H 3.378 0.00 . 151 19 19 PRO CA C 65.217 0.00 . 152 19 19 PRO CB C 31.384 0.00 . 153 19 19 PRO CG C 27.778 0.00 . 154 19 19 PRO CD C 51.074 0.00 . 155 20 20 TYR H H 7.899 0.04 . 156 20 20 TYR HA H 3.763 0.00 . 157 20 20 TYR HB2 H 2.651 0.00 . 158 20 20 TYR HB3 H 2.392 0.00 . 159 20 20 TYR CA C 59.925 0.00 . 160 20 20 TYR CB C 37.179 0.00 . 161 20 20 TYR N N 112.977 0.03 . 162 21 21 TYR H H 7.461 0.04 . 163 21 21 TYR HA H 4.925 0.00 . 164 21 21 TYR HB2 H 2.962 0.00 . 165 21 21 TYR HB3 H 2.740 0.00 . 166 21 21 TYR CA C 56.457 0.00 . 167 21 21 TYR CB C 39.442 0.00 . 168 21 21 TYR N N 118.730 0.01 . 169 22 22 SER H H 8.696 0.04 . 170 22 22 SER HA H 4.360 0.00 . 171 22 22 SER HB2 H 3.922 0.00 . 172 22 22 SER HB3 H 3.829 0.00 . 173 22 22 SER CA C 59.935 0.00 . 174 22 22 SER CB C 64.018 0.00 . 175 22 22 SER N N 119.027 0.02 . 176 23 23 GLN H H 8.283 0.04 . 177 23 23 GLN N N 121.590 0.02 . 178 25 25 ASN HA H 4.431 0.00 . 179 25 25 ASN HB2 H 2.930 0.00 . 180 25 25 ASN HB3 H 2.930 0.00 . 181 25 25 ASN CA C 56.247 0.00 . 182 26 26 ARG H H 7.236 0.04 . 183 26 26 ARG HA H 4.254 0.00 . 184 26 26 ARG HB2 H 1.998 0.00 . 185 26 26 ARG HB3 H 1.875 0.00 . 186 26 26 ARG HG2 H 1.526 0.00 . 187 26 26 ARG HG3 H 1.526 0.00 . 188 26 26 ARG HD2 H 3.147 0.00 . 189 26 26 ARG HD3 H 3.147 0.00 . 190 26 26 ARG CA C 59.439 0.00 . 191 26 26 ARG CB C 30.556 0.00 . 192 26 26 ARG CG C 28.650 0.00 . 193 26 26 ARG CD C 42.830 0.00 . 194 26 26 ARG N N 117.394 0.01 . 195 27 27 ARG H H 8.149 0.04 . 196 27 27 ARG HA H 3.795 0.00 . 197 27 27 ARG HB2 H 1.919 0.00 . 198 27 27 ARG HB3 H 1.919 0.00 . 199 27 27 ARG HG2 H 1.582 0.00 . 200 27 27 ARG HG3 H 1.582 0.00 . 201 27 27 ARG HD2 H 3.251 0.00 . 202 27 27 ARG HD3 H 3.251 0.00 . 203 27 27 ARG CA C 60.149 0.00 . 204 27 27 ARG CB C 29.823 0.00 . 205 27 27 ARG CG C 29.220 0.00 . 206 27 27 ARG CD C 43.634 0.00 . 207 27 27 ARG N N 117.911 0.01 . 208 28 28 ARG H H 7.742 0.04 . 209 28 28 ARG HA H 4.054 0.00 . 210 28 28 ARG HB2 H 1.843 0.00 . 211 28 28 ARG HB3 H 1.692 0.00 . 212 28 28 ARG HG2 H 1.470 0.00 . 213 28 28 ARG HG3 H 1.343 0.00 . 214 28 28 ARG HD2 H 3.018 0.00 . 215 28 28 ARG HD3 H 3.018 0.00 . 216 28 28 ARG CA C 58.771 0.00 . 217 28 28 ARG CB C 29.807 0.00 . 218 28 28 ARG CG C 26.855 0.00 . 219 28 28 ARG CD C 43.263 0.00 . 220 28 28 ARG N N 117.849 0.01 . 221 29 29 TYR H H 7.419 0.04 . 222 29 29 TYR HA H 4.445 0.00 . 223 29 29 TYR HB2 H 3.118 0.00 . 224 29 29 TYR HB3 H 2.940 0.00 . 225 29 29 TYR CA C 60.121 0.00 . 226 29 29 TYR CB C 40.515 0.00 . 227 29 29 TYR N N 113.820 0.01 . 228 30 30 LEU H H 7.810 0.04 . 229 30 30 LEU N N 122.903 0.02 . 230 31 31 PRO HA H 3.954 0.00 . 231 31 31 PRO HB2 H 2.313 0.00 . 232 31 31 PRO HB3 H 2.145 0.00 . 233 31 31 PRO HG2 H 1.869 0.00 . 234 31 31 PRO HG3 H 1.142 0.00 . 235 31 31 PRO HD2 H 3.370 0.00 . 236 31 31 PRO HD3 H 3.370 0.00 . 237 31 31 PRO CA C 66.252 0.00 . 238 31 31 PRO CB C 31.384 0.00 . 239 31 31 PRO CG C 28.841 0.00 . 240 32 32 TYR H H 6.918 0.04 . 241 32 32 TYR HA H 4.123 0.00 . 242 32 32 TYR HB2 H 2.995 0.00 . 243 32 32 TYR HB3 H 2.892 0.00 . 244 32 32 TYR CA C 60.614 0.00 . 245 32 32 TYR CB C 38.587 0.00 . 246 32 32 TYR N N 114.656 0.02 . 247 33 33 ALA H H 8.575 0.04 . 248 33 33 ALA HA H 3.790 0.00 . 249 33 33 ALA HB H 1.140 0.00 . 250 33 33 ALA CA C 55.162 0.00 . 251 33 33 ALA CB C 18.609 0.00 . 252 33 33 ALA N N 123.602 0.01 . 253 34 34 LEU H H 8.479 0.04 . 254 34 34 LEU HA H 4.027 0.00 . 255 34 34 LEU HB2 H 1.257 0.00 . 256 34 34 LEU HB3 H 1.257 0.00 . 257 34 34 LEU HG H 1.257 0.00 . 258 34 34 LEU HD1 H 0.561 0.00 . 259 34 34 LEU HD2 H 0.285 0.00 . 260 34 34 LEU CA C 57.258 0.00 . 261 34 34 LEU CB C 41.772 0.00 . 262 34 34 LEU CG C 27.719 0.00 . 263 34 34 LEU CD1 C 25.057 0.00 . 264 34 34 LEU CD2 C 23.995 0.00 . 265 34 34 LEU N N 117.398 0.02 . 266 35 35 SER H H 7.059 0.04 . 267 35 35 SER N N 118.093 0.00 . 268 36 36 LEU H H 8.242 0.00 . 269 36 36 LEU HA H 4.144 0.00 . 270 36 36 LEU HB2 H 2.140 0.00 . 271 36 36 LEU HB3 H 2.140 0.00 . 272 36 36 LEU HG H 1.683 0.00 . 273 36 36 LEU HD1 H 1.016 0.00 . 274 36 36 LEU HD2 H 0.888 0.00 . 275 36 36 LEU CA C 58.199 0.00 . 276 36 36 LEU CB C 41.209 0.00 . 277 36 36 LEU CG C 26.956 0.00 . 278 36 36 LEU CD1 C 24.004 0.00 . 279 36 36 LEU CD2 C 24.004 0.00 . 280 36 36 LEU N N 125.349 0.00 . 281 37 37 TYR H H 8.982 0.04 . 282 37 37 TYR HA H 4.498 0.00 . 283 37 37 TYR HB2 H 3.330 0.00 . 284 37 37 TYR HB3 H 2.953 0.00 . 285 37 37 TYR CA C 61.103 0.00 . 286 37 37 TYR CB C 38.624 0.00 . 287 37 37 TYR N N 120.480 0.02 . 288 38 38 GLN H H 8.423 0.04 . 289 38 38 GLN N N 116.794 0.01 . 290 39 39 GLY H H 7.947 0.00 . 291 39 39 GLY HA2 H 4.075 0.00 . 292 39 39 GLY HA3 H 4.075 0.00 . 293 39 39 GLY CA C 46.136 0.00 . 294 39 39 GLY N N 106.184 0.00 . 295 40 40 SER H H 7.393 0.04 . 296 40 40 SER HB2 H 3.945 0.00 . 297 40 40 SER HB3 H 3.606 0.00 . 298 40 40 SER CA C 65.084 0.00 . 299 40 40 SER CB C 65.902 0.00 . 300 40 40 SER N N 113.278 0.02 . 301 41 41 SER H H 6.945 0.04 . 302 41 41 SER HA H 4.576 0.00 . 303 41 41 SER HB2 H 3.663 0.00 . 304 41 41 SER HB3 H 3.438 0.00 . 305 41 41 SER CB C 66.132 0.00 . 306 41 41 SER N N 112.932 0.02 . 307 42 42 ILE H H 8.955 0.04 . 308 42 42 ILE HA H 4.596 0.00 . 309 42 42 ILE HB H 2.164 0.00 . 310 42 42 ILE HG12 H 1.626 0.00 . 311 42 42 ILE HG13 H 1.392 0.00 . 312 42 42 ILE HG2 H 1.008 0.00 . 313 42 42 ILE HD1 H 1.008 0.00 . 314 42 42 ILE CA C 60.122 0.00 . 315 42 42 ILE CB C 41.624 0.00 . 316 42 42 ILE CG1 C 29.258 0.00 . 317 42 42 ILE CG2 C 17.521 0.00 . 318 42 42 ILE CD1 C 14.863 0.00 . 319 42 42 ILE N N 120.303 0.11 . 320 43 43 GLU H H 7.620 0.04 . 321 43 43 GLU HA H 5.006 0.00 . 322 43 43 GLU HB2 H 2.051 0.00 . 323 43 43 GLU HB3 H 1.925 0.00 . 324 43 43 GLU HG2 H 2.266 0.00 . 325 43 43 GLU HG3 H 2.266 0.00 . 326 43 43 GLU CA C 54.394 0.00 . 327 43 43 GLU CB C 31.945 0.00 . 328 43 43 GLU CG C 36.387 0.00 . 329 43 43 GLU N N 124.129 0.02 . 330 44 44 GLY H H 6.977 0.04 . 331 44 44 GLY HA2 H 4.205 0.00 . 332 44 44 GLY HA3 H 3.180 0.00 . 333 44 44 GLY CA C 44.836 0.00 . 334 44 44 GLY N N 108.901 0.01 . 335 45 45 SER H H 8.320 0.04 . 336 45 45 SER HA H 4.800 0.00 . 337 45 45 SER HB2 H 3.614 0.00 . 338 45 45 SER HB3 H 3.522 0.00 . 339 45 45 SER CA C 57.181 0.00 . 340 45 45 SER CB C 65.244 0.00 . 341 45 45 SER N N 115.846 0.01 . 342 46 46 ARG H H 9.664 0.04 . 343 46 46 ARG HA H 5.109 0.00 . 344 46 46 ARG HB2 H 2.002 0.00 . 345 46 46 ARG HB3 H 1.685 0.00 . 346 46 46 ARG HG2 H 1.374 0.00 . 347 46 46 ARG HG3 H 1.374 0.00 . 348 46 46 ARG HD2 H 2.415 0.00 . 349 46 46 ARG HD3 H 2.318 0.00 . 350 46 46 ARG CA C 54.648 0.00 . 351 46 46 ARG CB C 31.994 0.00 . 352 46 46 ARG CG C 27.048 0.00 . 353 46 46 ARG CD C 43.917 0.00 . 354 46 46 ARG N N 126.948 0.02 . 355 47 47 ALA H H 8.548 0.04 . 356 47 47 ALA HA H 4.291 0.00 . 357 47 47 ALA HB H 1.322 0.00 . 358 47 47 ALA CA C 52.456 0.00 . 359 47 47 ALA CB C 18.731 0.00 . 360 47 47 ALA N N 130.821 0.01 . 361 48 48 VAL H H 8.239 0.04 . 362 48 48 VAL HA H 4.040 0.00 . 363 48 48 VAL HB H 1.767 0.00 . 364 48 48 VAL HG1 H 0.699 0.00 . 365 48 48 VAL HG2 H 0.699 0.00 . 366 48 48 VAL CA C 61.017 0.00 . 367 48 48 VAL CB C 34.114 0.00 . 368 48 48 VAL CG1 C 20.687 0.00 . 369 48 48 VAL CG2 C 20.106 0.00 . 370 48 48 VAL N N 122.568 0.00 . 371 49 49 GLU H H 8.718 0.04 . 372 49 49 GLU HA H 4.048 0.00 . 373 49 49 GLU HB2 H 1.906 0.00 . 374 49 49 GLU HB3 H 1.906 0.00 . 375 49 49 GLU HG2 H 2.198 0.00 . 376 49 49 GLU HG3 H 2.198 0.00 . 377 49 49 GLU CA C 57.710 0.00 . 378 49 49 GLU CB C 29.243 0.00 . 379 49 49 GLU CG C 35.856 0.00 . 380 49 49 GLU N N 127.026 0.01 . 381 50 50 GLY H H 8.901 0.04 . 382 50 50 GLY HA2 H 4.042 0.00 . 383 50 50 GLY HA3 H 3.762 0.00 . 384 50 50 GLY CA C 45.664 0.00 . 385 50 50 GLY N N 114.079 0.00 . 386 51 51 GLY H H 7.783 0.04 . 387 51 51 GLY HA2 H 4.393 0.00 . 388 51 51 GLY HA3 H 3.606 0.00 . 389 51 51 GLY CA C 44.146 0.00 . 390 51 51 GLY N N 107.471 0.01 . 391 52 52 ALA H H 8.201 0.04 . 392 52 52 ALA N N 124.998 0.01 . 393 53 53 PRO HA H 4.776 0.00 . 394 53 53 PRO HB2 H 2.084 0.00 . 395 53 53 PRO HB3 H 1.983 0.00 . 396 53 53 PRO HG2 H 1.718 0.00 . 397 53 53 PRO HG3 H 1.718 0.00 . 398 53 53 PRO HD2 H 3.817 0.00 . 399 53 53 PRO HD3 H 3.615 0.00 . 400 53 53 PRO CA C 62.687 0.00 . 401 53 53 PRO CB C 32.434 0.00 . 402 53 53 PRO CG C 27.303 0.00 . 403 53 53 PRO CD C 49.982 0.00 . 404 54 54 ILE H H 8.704 0.04 . 405 54 54 ILE HA H 4.549 0.00 . 406 54 54 ILE HB H 1.789 0.00 . 407 54 54 ILE HG12 H 1.099 0.00 . 408 54 54 ILE HG13 H 1.099 0.00 . 409 54 54 ILE HG2 H 0.672 0.00 . 410 54 54 ILE HD1 H 0.672 0.00 . 411 54 54 ILE CA C 59.779 0.00 . 412 54 54 ILE CB C 40.814 0.00 . 413 54 54 ILE CG1 C 26.966 0.00 . 414 54 54 ILE CG2 C 17.977 0.00 . 415 54 54 ILE CD1 C 13.341 0.00 . 416 54 54 ILE N N 122.179 0.01 . 417 55 55 SER H H 9.067 0.04 . 418 55 55 SER HA H 4.843 0.00 . 419 55 55 SER HB2 H 4.058 0.00 . 420 55 55 SER HB3 H 4.058 0.00 . 421 55 55 SER CA C 59.298 0.00 . 422 55 55 SER CB C 64.624 0.00 . 423 55 55 SER N N 124.942 0.00 . 424 56 56 PHE H H 8.457 0.04 . 425 56 56 PHE HA H 5.802 0.00 . 426 56 56 PHE HB2 H 2.962 0.00 . 427 56 56 PHE HB3 H 2.623 0.00 . 428 56 56 PHE CA C 56.671 0.00 . 429 56 56 PHE CB C 43.743 0.00 . 430 56 56 PHE N N 117.055 0.01 . 431 57 57 VAL H H 8.372 0.04 . 432 57 57 VAL N N 118.928 0.02 . 433 58 58 ALA H H 9.587 0.00 . 434 58 58 ALA N N 132.880 0.00 . 435 59 59 THR H H 9.673 0.00 . 436 59 59 THR HG2 H 1.094 0.00 . 437 59 59 THR CA C 60.073 0.00 . 438 59 59 THR CB C 71.760 0.00 . 439 59 59 THR CG2 C 21.521 0.00 . 440 59 59 THR N N 115.940 0.00 . 441 60 60 TRP H H 8.202 0.04 . 442 60 60 TRP HA H 5.943 0.00 . 443 60 60 TRP HB2 H 3.311 0.00 . 444 60 60 TRP HB3 H 3.180 0.00 . 445 60 60 TRP CA C 56.067 0.00 . 446 60 60 TRP CB C 29.867 0.00 . 447 60 60 TRP N N 121.142 0.14 . 448 61 61 THR H H 7.581 0.05 . 449 61 61 THR HA H 4.319 0.00 . 450 61 61 THR HB H 4.319 0.00 . 451 61 61 THR HG2 H 1.328 0.00 . 452 61 61 THR CA C 60.245 0.00 . 453 61 61 THR CB C 69.918 0.00 . 454 61 61 THR CG2 C 23.362 0.00 . 455 61 61 THR N N 109.989 0.03 . 456 62 62 VAL H H 8.316 0.04 . 457 62 62 VAL HA H 4.495 0.00 . 458 62 62 VAL HB H 1.857 0.00 . 459 62 62 VAL HG1 H 0.851 0.00 . 460 62 62 VAL HG2 H 0.645 0.00 . 461 62 62 VAL CA C 62.081 0.00 . 462 62 62 VAL CB C 32.652 0.00 . 463 62 62 VAL CG1 C 21.217 0.00 . 464 62 62 VAL CG2 C 21.214 0.00 . 465 62 62 VAL N N 122.529 0.01 . 466 63 63 THR H H 9.651 0.04 . 467 63 63 THR N N 123.067 0.01 . 468 64 64 PRO HA H 4.465 0.00 . 469 64 64 PRO HB2 H 2.353 0.00 . 470 64 64 PRO HB3 H 2.196 0.00 . 471 64 64 PRO HG2 H 1.983 0.00 . 472 64 64 PRO HG3 H 1.983 0.00 . 473 64 64 PRO HD2 H 3.701 0.00 . 474 64 64 PRO HD3 H 3.701 0.00 . 475 64 64 PRO CA C 67.072 0.00 . 476 64 64 PRO CB C 33.260 0.00 . 477 64 64 PRO CG C 27.637 0.00 . 478 64 64 PRO CD C 51.081 0.00 . 479 65 65 LEU H H 8.945 0.04 . 480 65 65 LEU N N 119.676 0.01 . 481 66 66 PRO CA C 64.662 0.00 . 482 67 67 ALA H H 7.447 0.01 . 483 67 67 ALA HA H 4.532 0.00 . 484 67 67 ALA HB H 1.423 0.00 . 485 67 67 ALA CA C 51.095 0.00 . 486 67 67 ALA CB C 18.895 0.00 . 487 67 67 ALA N N 112.370 0.18 . 488 68 68 ASP H H 7.584 0.04 . 489 68 68 ASP HA H 4.581 0.00 . 490 68 68 ASP HB2 H 2.941 0.00 . 491 68 68 ASP HB3 H 2.741 0.00 . 492 68 68 ASP CA C 55.093 0.00 . 493 68 68 ASP CB C 41.944 0.00 . 494 68 68 ASP N N 119.587 0.01 . 495 69 69 MET H H 8.266 0.04 . 496 69 69 MET HA H 4.893 0.00 . 497 69 69 MET HB2 H 1.842 0.00 . 498 69 69 MET HB3 H 1.593 0.00 . 499 69 69 MET HG2 H 2.595 0.00 . 500 69 69 MET HG3 H 2.496 0.00 . 501 69 69 MET CA C 53.384 0.00 . 502 69 69 MET CB C 32.596 0.00 . 503 69 69 MET CG C 32.596 0.00 . 504 69 69 MET N N 113.989 0.05 . 505 70 70 THR H H 9.153 0.04 . 506 70 70 THR HA H 4.420 0.00 . 507 70 70 THR HB H 4.420 0.00 . 508 70 70 THR HG2 H 0.743 0.00 . 509 70 70 THR CA C 60.681 0.00 . 510 70 70 THR CB C 69.072 0.00 . 511 70 70 THR CG2 C 19.402 0.00 . 512 70 70 THR N N 120.378 0.03 . 513 71 71 ARG H H 8.047 0.04 . 514 71 71 ARG HA H 4.929 0.00 . 515 71 71 ARG HB2 H 1.528 0.00 . 516 71 71 ARG HB3 H 1.308 0.00 . 517 71 71 ARG HG2 H 1.110 0.00 . 518 71 71 ARG HG3 H 1.110 0.00 . 519 71 71 ARG HD2 H 3.282 0.00 . 520 71 71 ARG HD3 H 3.057 0.00 . 521 71 71 ARG CA C 54.460 0.00 . 522 71 71 ARG CB C 31.772 0.00 . 523 71 71 ARG CG C 27.455 0.00 . 524 71 71 ARG CD C 43.113 0.00 . 525 71 71 ARG N N 128.207 0.01 . 526 72 72 CYS H H 9.285 0.04 . 527 72 72 CYS N N 128.605 0.03 . 528 73 73 HIS H H 10.055 0.00 . 529 73 73 HIS N N 129.810 0.00 . 530 74 74 LEU H H 9.343 0.00 . 531 74 74 LEU HA H 5.334 0.00 . 532 74 74 LEU HB2 H 1.491 0.00 . 533 74 74 LEU HB3 H 1.370 0.00 . 534 74 74 LEU HG H 1.370 0.00 . 535 74 74 LEU HD1 H 0.618 0.00 . 536 74 74 LEU HD2 H 0.330 0.00 . 537 74 74 LEU CA C 54.364 0.00 . 538 74 74 LEU CB C 46.377 0.00 . 539 74 74 LEU CG C 25.962 0.00 . 540 74 74 LEU CD1 C 25.369 0.00 . 541 74 74 LEU CD2 C 25.369 0.00 . 542 74 74 LEU N N 127.500 0.00 . 543 75 75 GLN H H 8.407 0.04 . 544 75 75 GLN HA H 5.384 0.00 . 545 75 75 GLN HB2 H 1.833 0.00 . 546 75 75 GLN HB3 H 1.833 0.00 . 547 75 75 GLN HG2 H 2.396 0.00 . 548 75 75 GLN HG3 H 2.056 0.00 . 549 75 75 GLN CA C 54.251 0.00 . 550 75 75 GLN CG C 35.034 0.00 . 551 75 75 GLN N N 121.401 0.03 . 552 76 76 PHE H H 9.245 0.04 . 553 76 76 PHE HA H 5.632 0.00 . 554 76 76 PHE HB2 H 3.310 0.00 . 555 76 76 PHE HB3 H 3.174 0.00 . 556 76 76 PHE CA C 57.377 0.00 . 557 76 76 PHE CB C 40.495 0.00 . 558 76 76 PHE N N 128.852 0.02 . 559 77 77 ASN H H 9.463 0.04 . 560 77 77 ASN HA H 4.511 0.00 . 561 77 77 ASN HB2 H 3.275 0.00 . 562 77 77 ASN HB3 H 2.489 0.00 . 563 77 77 ASN CA C 54.121 0.00 . 564 77 77 ASN CB C 38.842 0.00 . 565 77 77 ASN N N 118.512 0.02 . 566 78 78 ASN H H 9.109 0.04 . 567 78 78 ASN HA H 4.231 0.00 . 568 78 78 ASN HB2 H 2.996 0.00 . 569 78 78 ASN HB3 H 2.726 0.00 . 570 78 78 ASN CA C 54.263 0.00 . 571 78 78 ASN CB C 38.158 0.00 . 572 78 78 ASN N N 112.871 0.02 . 573 79 79 ASP H H 8.042 0.04 . 574 79 79 ASP HA H 4.725 0.00 . 575 79 79 ASP HB2 H 3.228 0.00 . 576 79 79 ASP HB3 H 2.429 0.00 . 577 79 79 ASP CA C 53.344 0.00 . 578 79 79 ASP CB C 42.182 0.00 . 579 79 79 ASP N N 118.666 0.01 . 580 80 80 ALA H H 8.874 0.04 . 581 80 80 ALA HA H 3.957 0.00 . 582 80 80 ALA HB H 1.427 0.00 . 583 80 80 ALA CA C 54.717 0.00 . 584 80 80 ALA CB C 18.632 0.00 . 585 80 80 ALA N N 128.522 0.02 . 586 81 81 GLU H H 8.843 0.04 . 587 81 81 GLU HA H 4.200 0.00 . 588 81 81 GLU HB2 H 2.022 0.00 . 589 81 81 GLU HB3 H 2.022 0.00 . 590 81 81 GLU HG2 H 2.363 0.00 . 591 81 81 GLU HG3 H 2.228 0.00 . 592 81 81 GLU CA C 57.476 0.00 . 593 81 81 GLU CB C 29.821 0.00 . 594 81 81 GLU CG C 36.649 0.00 . 595 81 81 GLU N N 116.096 0.00 . 596 82 82 LEU H H 7.803 0.04 . 597 82 82 LEU HA H 4.661 0.00 . 598 82 82 LEU HB2 H 2.404 0.00 . 599 82 82 LEU HB3 H 1.804 0.00 . 600 82 82 LEU HG H 1.540 0.00 . 601 82 82 LEU HD1 H 1.001 0.00 . 602 82 82 LEU HD2 H 0.899 0.00 . 603 82 82 LEU CA C 52.417 0.00 . 604 82 82 LEU CB C 41.658 0.00 . 605 82 82 LEU CG C 25.735 0.00 . 606 82 82 LEU N N 123.287 0.01 . 607 83 83 THR H H 6.820 0.04 . 608 83 83 THR HA H 5.157 0.00 . 609 83 83 THR HB H 3.743 0.00 . 610 83 83 THR HG2 H 0.999 0.00 . 611 83 83 THR CA C 60.755 0.00 . 612 83 83 THR CB C 70.283 0.00 . 613 83 83 THR CG2 C 21.268 0.00 . 614 83 83 THR N N 113.791 0.05 . 615 84 84 TYR H H 8.935 0.04 . 616 84 84 TYR HA H 4.763 0.00 . 617 84 84 TYR HB2 H 3.029 0.00 . 618 84 84 TYR HB3 H 2.354 0.00 . 619 84 84 TYR CA C 56.860 0.00 . 620 84 84 TYR CB C 43.504 0.00 . 621 84 84 TYR N N 123.939 0.02 . 622 85 85 GLU H H 8.761 0.04 . 623 85 85 GLU N N 120.096 0.01 . 624 86 86 ILE H H 8.804 0.00 . 625 86 86 ILE HA H 4.526 0.00 . 626 86 86 ILE HB H 1.631 0.00 . 627 86 86 ILE HG12 H 0.852 0.00 . 628 86 86 ILE HG13 H 0.715 0.00 . 629 86 86 ILE HG2 H 0.715 0.00 . 630 86 86 ILE HD1 H 0.582 0.00 . 631 86 86 ILE CA C 59.525 0.00 . 632 86 86 ILE CB C 41.817 0.00 . 633 86 86 ILE CG1 C 28.051 0.00 . 634 86 86 ILE CG2 C 16.052 0.00 . 635 86 86 ILE CD1 C 14.427 0.00 . 636 86 86 ILE N N 120.445 0.00 . 637 87 87 LEU H H 8.179 0.04 . 638 87 87 LEU HA H 5.342 0.00 . 639 87 87 LEU HB2 H 1.653 0.00 . 640 87 87 LEU HB3 H 1.416 0.00 . 641 87 87 LEU HG H 1.317 0.00 . 642 87 87 LEU HD1 H 0.791 0.00 . 643 87 87 LEU HD2 H 0.791 0.00 . 644 87 87 LEU CA C 53.358 0.00 . 645 87 87 LEU CB C 44.141 0.00 . 646 87 87 LEU CG C 27.417 0.00 . 647 87 87 LEU CD1 C 25.258 0.00 . 648 87 87 LEU CD2 C 24.342 0.00 . 649 87 87 LEU N N 129.257 0.01 . 650 88 88 LEU H H 8.998 0.04 . 651 88 88 LEU N N 126.374 0.03 . 652 89 89 PRO HA H 4.800 0.00 . 653 89 89 PRO HB2 H 2.196 0.00 . 654 89 89 PRO HB3 H 1.910 0.00 . 655 89 89 PRO HG2 H 1.041 0.00 . 656 89 89 PRO HG3 H 1.041 0.00 . 657 89 89 PRO HD2 H 3.614 0.00 . 658 89 89 PRO HD3 H 3.522 0.00 . 659 89 89 PRO CA C 65.244 0.00 . 660 89 89 PRO CB C 32.743 0.00 . 661 89 89 PRO CG C 28.192 0.00 . 662 90 90 ASN H H 9.658 0.04 . 663 90 90 ASN HA H 4.328 0.00 . 664 90 90 ASN HB2 H 2.992 0.00 . 665 90 90 ASN HB3 H 2.773 0.00 . 666 90 90 ASN CB C 37.148 0.00 . 667 90 90 ASN N N 126.907 0.06 . 668 91 91 HIS H H 8.303 0.03 . 669 91 91 HIS HA H 4.281 0.00 . 670 91 91 HIS HB2 H 2.697 0.00 . 671 91 91 HIS HB3 H 2.092 0.00 . 672 91 91 HIS CA C 58.074 0.00 . 673 91 91 HIS CB C 27.412 0.00 . 674 91 91 HIS N N 112.829 0.13 . 675 92 92 GLU H H 6.500 0.04 . 676 92 92 GLU HA H 4.017 0.00 . 677 92 92 GLU HB2 H 1.805 0.00 . 678 92 92 GLU HB3 H 1.805 0.00 . 679 92 92 GLU HG2 H 2.207 0.00 . 680 92 92 GLU HG3 H 2.207 0.00 . 681 92 92 GLU CA C 58.465 0.00 . 682 92 92 GLU CB C 30.219 0.00 . 683 92 92 GLU CG C 36.244 0.00 . 684 92 92 GLU N N 120.956 0.06 . 685 93 93 PHE H H 8.103 0.04 . 686 93 93 PHE HA H 4.390 0.00 . 687 93 93 PHE HB2 H 2.867 0.00 . 688 93 93 PHE HB3 H 2.867 0.00 . 689 93 93 PHE CA C 60.789 0.00 . 690 93 93 PHE CB C 38.893 0.00 . 691 93 93 PHE N N 120.357 0.10 . 692 94 94 LEU H H 8.801 0.04 . 693 94 94 LEU HA H 3.380 0.00 . 694 94 94 LEU HB2 H 1.741 0.00 . 695 94 94 LEU HB3 H 1.311 0.00 . 696 94 94 LEU HG H 1.193 0.00 . 697 94 94 LEU HD1 H 0.246 0.00 . 698 94 94 LEU HD2 H 0.121 0.00 . 699 94 94 LEU CA C 56.360 0.00 . 700 94 94 LEU CB C 40.497 0.00 . 701 94 94 LEU CG C 28.634 0.00 . 702 94 94 LEU CD1 C 24.980 0.00 . 703 94 94 LEU CD2 C 22.894 0.00 . 704 94 94 LEU N N 117.680 0.03 . 705 95 95 GLU H H 6.912 0.04 . 706 95 95 GLU HA H 3.959 0.00 . 707 95 95 GLU HB2 H 1.984 0.00 . 708 95 95 GLU HB3 H 1.886 0.00 . 709 95 95 GLU HG2 H 2.351 0.00 . 710 95 95 GLU HG3 H 2.351 0.00 . 711 95 95 GLU CA C 59.694 0.00 . 712 95 95 GLU CB C 29.345 0.00 . 713 95 95 GLU CG C 35.274 0.00 . 714 95 95 GLU N N 116.925 0.01 . 715 96 96 TYR H H 6.794 0.04 . 716 96 96 TYR HA H 4.624 0.00 . 717 96 96 TYR HB2 H 2.885 0.00 . 718 96 96 TYR HB3 H 2.762 0.00 . 719 96 96 TYR CA C 58.734 0.00 . 720 96 96 TYR CB C 36.404 0.00 . 721 96 96 TYR N N 116.665 0.01 . 722 97 97 LEU H H 7.657 0.04 . 723 97 97 LEU HA H 3.848 0.00 . 724 97 97 LEU HB2 H 1.740 0.00 . 725 97 97 LEU HB3 H 1.740 0.00 . 726 97 97 LEU HG H 0.994 0.00 . 727 97 97 LEU HD1 H 0.348 0.00 . 728 97 97 LEU HD2 H 0.078 0.00 . 729 97 97 LEU CA C 57.241 0.00 . 730 97 97 LEU CB C 40.837 0.00 . 731 97 97 LEU CG C 25.573 0.00 . 732 97 97 LEU CD1 C 25.573 0.00 . 733 97 97 LEU CD2 C 20.835 0.00 . 734 97 97 LEU N N 118.442 0.00 . 735 98 98 ILE H H 8.489 0.04 . 736 98 98 ILE HA H 3.253 0.00 . 737 98 98 ILE HB H 1.945 0.00 . 738 98 98 ILE HG12 H 0.759 0.00 . 739 98 98 ILE HG13 H 0.759 0.00 . 740 98 98 ILE HG2 H 0.356 0.00 . 741 98 98 ILE HD1 H 0.356 0.00 . 742 98 98 ILE CA C 67.044 0.00 . 743 98 98 ILE CB C 37.670 0.00 . 744 98 98 ILE CG1 C 30.542 0.00 . 745 98 98 ILE CG2 C 16.986 0.00 . 746 98 98 ILE CD1 C 13.133 0.00 . 747 98 98 ILE N N 121.582 0.02 . 748 99 99 ASP H H 7.905 0.04 . 749 99 99 ASP HA H 4.336 0.00 . 750 99 99 ASP HB2 H 2.901 0.00 . 751 99 99 ASP HB3 H 2.618 0.00 . 752 99 99 ASP CA C 58.258 0.00 . 753 99 99 ASP CB C 39.945 0.00 . 754 99 99 ASP N N 120.172 0.02 . 755 100 100 MET H H 8.266 0.04 . 756 100 100 MET HA H 4.148 0.00 . 757 100 100 MET HB2 H 1.842 0.00 . 758 100 100 MET HB3 H 1.842 0.00 . 759 100 100 MET HG2 H 2.288 0.00 . 760 100 100 MET HG3 H 2.288 0.00 . 761 100 100 MET CA C 58.979 0.00 . 762 100 100 MET CB C 34.232 0.00 . 763 100 100 MET CG C 30.261 0.00 . 764 100 100 MET N N 123.552 0.00 . 765 101 101 LEU H H 8.387 0.04 . 766 101 101 LEU HA H 3.933 0.00 . 767 101 101 LEU HB2 H 1.906 0.00 . 768 101 101 LEU HB3 H 1.761 0.00 . 769 101 101 LEU HG H 1.470 0.00 . 770 101 101 LEU HD1 H 0.796 0.00 . 771 101 101 LEU HD2 H 0.796 0.00 . 772 101 101 LEU CA C 58.424 0.00 . 773 101 101 LEU CB C 41.179 0.00 . 774 101 101 LEU CG C 26.999 0.00 . 775 101 101 LEU CD1 C 25.974 0.00 . 776 101 101 LEU CD2 C 24.322 0.00 . 777 101 101 LEU N N 122.989 0.01 . 778 102 102 MET H H 8.592 0.04 . 779 102 102 MET HA H 3.664 0.00 . 780 102 102 MET HB2 H 1.924 0.00 . 781 102 102 MET HB3 H 1.652 0.00 . 782 102 102 MET HG2 H 2.136 0.00 . 783 102 102 MET HG3 H 1.924 0.00 . 784 102 102 MET CA C 59.892 0.00 . 785 102 102 MET CB C 31.920 0.00 . 786 102 102 MET CG C 31.906 0.00 . 787 102 102 MET N N 120.819 0.01 . 788 103 103 GLY H H 8.465 0.04 . 789 103 103 GLY HA2 H 4.027 0.00 . 790 103 103 GLY HA3 H 3.889 0.00 . 791 103 103 GLY CA C 46.952 0.00 . 792 103 103 GLY N N 107.785 0.01 . 793 104 104 TYR H H 8.209 0.04 . 794 104 104 TYR HA H 4.340 0.00 . 795 104 104 TYR HB2 H 3.022 0.00 . 796 104 104 TYR HB3 H 3.022 0.00 . 797 104 104 TYR CA C 61.748 0.00 . 798 104 104 TYR CB C 38.735 0.00 . 799 104 104 TYR N N 124.603 0.06 . 800 105 105 GLN H H 7.992 0.04 . 801 105 105 GLN HA H 3.951 0.00 . 802 105 105 GLN HB2 H 2.257 0.00 . 803 105 105 GLN HB3 H 2.257 0.00 . 804 105 105 GLN HG2 H 2.625 0.00 . 805 105 105 GLN HG3 H 2.539 0.00 . 806 105 105 GLN CA C 58.461 0.00 . 807 105 105 GLN CB C 28.302 0.00 . 808 105 105 GLN CG C 33.455 0.00 . 809 105 105 GLN N N 118.660 0.00 . 810 106 106 ARG H H 7.648 0.04 . 811 106 106 ARG HA H 4.179 0.00 . 812 106 106 ARG HB2 H 1.896 0.00 . 813 106 106 ARG HB3 H 1.769 0.00 . 814 106 106 ARG HG2 H 1.609 0.00 . 815 106 106 ARG HG3 H 1.609 0.00 . 816 106 106 ARG HD2 H 3.231 0.00 . 817 106 106 ARG HD3 H 3.231 0.00 . 818 106 106 ARG CA C 58.761 0.00 . 819 106 106 ARG CB C 31.495 0.00 . 820 106 106 ARG CG C 27.725 0.00 . 821 106 106 ARG CD C 43.251 0.00 . 822 106 106 ARG N N 115.237 0.00 . 823 107 107 MET H H 8.267 0.04 . 824 107 107 MET HA H 4.619 0.00 . 825 107 107 MET HB2 H 2.085 0.00 . 826 107 107 MET HB3 H 1.972 0.00 . 827 107 107 MET HG2 H 2.487 0.00 . 828 107 107 MET HG3 H 2.487 0.00 . 829 107 107 MET CA C 55.003 0.00 . 830 107 107 MET CB C 34.656 0.00 . 831 107 107 MET CG C 31.977 0.00 . 832 107 107 MET N N 113.822 0.01 . 833 108 108 GLN H H 8.421 0.04 . 834 108 108 GLN HB2 H 1.863 0.00 . 835 108 108 GLN HB3 H 1.863 0.00 . 836 108 108 GLN HG2 H 2.786 0.00 . 837 108 108 GLN HG3 H 2.088 0.00 . 838 108 108 GLN CA C 57.626 0.00 . 839 108 108 GLN CB C 25.584 0.00 . 840 108 108 GLN CG C 34.941 0.00 . 841 108 108 GLN N N 115.734 0.01 . 842 109 109 LYS H H 6.892 0.04 . 843 109 109 LYS HA H 4.666 0.00 . 844 109 109 LYS HB2 H 1.866 0.00 . 845 109 109 LYS HB3 H 1.866 0.00 . 846 109 109 LYS HG2 H 1.329 0.00 . 847 109 109 LYS HG3 H 1.329 0.00 . 848 109 109 LYS HD2 H 1.543 0.00 . 849 109 109 LYS HD3 H 1.543 0.00 . 850 109 109 LYS HE2 H 2.978 0.00 . 851 109 109 LYS HE3 H 2.978 0.00 . 852 109 109 LYS CA C 54.503 0.00 . 853 109 109 LYS CB C 35.384 0.00 . 854 109 109 LYS CG C 24.571 0.00 . 855 109 109 LYS CD C 28.875 0.00 . 856 109 109 LYS CE C 42.343 0.00 . 857 109 109 LYS N N 115.981 0.01 . 858 110 110 THR H H 9.059 0.04 . 859 110 110 THR HA H 4.299 0.00 . 860 110 110 THR HB H 4.184 0.00 . 861 110 110 THR HG2 H 1.113 0.00 . 862 110 110 THR CA C 62.587 0.00 . 863 110 110 THR CB C 68.686 0.00 . 864 110 110 THR CG2 C 21.886 0.00 . 865 110 110 THR N N 122.037 0.02 . 866 111 111 ASP H H 8.933 0.04 . 867 111 111 ASP HA H 5.182 0.00 . 868 111 111 ASP HB2 H 3.091 0.00 . 869 111 111 ASP HB3 H 2.486 0.00 . 870 111 111 ASP CA C 53.077 0.00 . 871 111 111 ASP CB C 44.257 0.00 . 872 111 111 ASP N N 123.148 0.01 . 873 112 112 PHE H H 8.450 0.04 . 874 112 112 PHE N N 122.525 0.01 . 875 113 113 PRO HA H 4.722 0.00 . 876 113 113 PRO HB2 H 2.383 0.00 . 877 113 113 PRO HB3 H 2.383 0.00 . 878 113 113 PRO HG2 H 2.043 0.00 . 879 113 113 PRO HG3 H 2.043 0.00 . 880 113 113 PRO HD2 H 2.882 0.00 . 881 113 113 PRO HD3 H 2.882 0.00 . 882 113 113 PRO CA C 61.768 0.00 . 883 113 113 PRO CB C 32.254 0.00 . 884 113 113 PRO CG C 28.743 0.00 . 885 114 114 GLY H H 9.100 0.04 . 886 114 114 GLY HA2 H 4.128 0.00 . 887 114 114 GLY HA3 H 3.989 0.00 . 888 114 114 GLY CA C 48.020 0.00 . 889 114 114 GLY N N 109.942 0.02 . 890 115 115 ALA H H 8.891 0.04 . 891 115 115 ALA HA H 3.972 0.00 . 892 115 115 ALA HB H 1.547 0.00 . 893 115 115 ALA CA C 55.317 0.00 . 894 115 115 ALA CB C 19.108 0.00 . 895 115 115 ALA N N 121.175 0.01 . 896 116 116 PHE H H 7.261 0.04 . 897 116 116 PHE HA H 3.302 0.00 . 898 116 116 PHE HB2 H 2.492 0.00 . 899 116 116 PHE HB3 H 1.769 0.00 . 900 116 116 PHE CA C 60.464 0.00 . 901 116 116 PHE CB C 37.800 0.00 . 902 116 116 PHE N N 116.290 0.01 . 903 117 117 TYR H H 6.811 0.04 . 904 117 117 TYR HA H 3.635 0.00 . 905 117 117 TYR HB2 H 2.880 0.00 . 906 117 117 TYR HB3 H 2.749 0.00 . 907 117 117 TYR CA C 62.345 0.00 . 908 117 117 TYR CB C 37.314 0.00 . 909 117 117 TYR N N 117.349 0.01 . 910 118 118 ARG H H 7.980 0.04 . 911 118 118 ARG HA H 3.804 0.00 . 912 118 118 ARG HB2 H 1.729 0.00 . 913 118 118 ARG HB3 H 1.613 0.00 . 914 118 118 ARG HG2 H 1.413 0.00 . 915 118 118 ARG HG3 H 1.413 0.00 . 916 118 118 ARG HD2 H 3.085 0.00 . 917 118 118 ARG HD3 H 3.085 0.00 . 918 118 118 ARG CA C 59.356 0.00 . 919 118 118 ARG CB C 29.869 0.00 . 920 118 118 ARG CG C 27.595 0.00 . 921 118 118 ARG CD C 42.950 0.00 . 922 118 118 ARG N N 117.717 0.01 . 923 119 119 ARG H H 6.940 0.04 . 924 119 119 ARG HA H 3.985 0.00 . 925 119 119 ARG HB2 H 1.715 0.00 . 926 119 119 ARG HB3 H 1.715 0.00 . 927 119 119 ARG HG2 H 1.585 0.00 . 928 119 119 ARG HG3 H 1.585 0.00 . 929 119 119 ARG HD2 H 3.272 0.00 . 930 119 119 ARG HD3 H 2.962 0.00 . 931 119 119 ARG CA C 58.033 0.00 . 932 119 119 ARG CB C 30.535 0.00 . 933 119 119 ARG CG C 26.641 0.00 . 934 119 119 ARG CD C 44.046 0.00 . 935 119 119 ARG N N 118.395 0.01 . 936 120 120 LEU H H 8.002 0.04 . 937 120 120 LEU HA H 3.563 0.00 . 938 120 120 LEU HB2 H 1.260 0.00 . 939 120 120 LEU HB3 H 1.260 0.00 . 940 120 120 LEU HG H 1.143 0.00 . 941 120 120 LEU HD1 H 0.441 0.00 . 942 120 120 LEU HD2 H 0.441 0.00 . 943 120 120 LEU CA C 57.325 0.00 . 944 120 120 LEU CB C 43.048 0.00 . 945 120 120 LEU CG C 26.378 0.00 . 946 120 120 LEU CD1 C 22.963 0.00 . 947 120 120 LEU CD2 C 22.963 0.00 . 948 120 120 LEU N N 119.863 0.01 . 949 121 121 LEU H H 8.102 0.04 . 950 121 121 LEU N N 114.389 0.01 . 951 122 122 GLY H H 7.463 0.00 . 952 122 122 GLY HA2 H 4.058 0.00 . 953 122 122 GLY HA3 H 3.777 0.00 . 954 122 122 GLY CA C 45.711 0.00 . 955 122 122 GLY N N 106.469 0.00 . 956 123 123 TYR H H 7.684 0.04 . 957 123 123 TYR HA H 4.565 0.00 . 958 123 123 TYR HB2 H 3.075 0.00 . 959 123 123 TYR HB3 H 2.835 0.00 . 960 123 123 TYR CA C 57.258 0.00 . 961 123 123 TYR CB C 38.595 0.00 . 962 123 123 TYR N N 118.142 0.01 . 963 124 124 ASP H H 8.429 0.04 . 964 124 124 ASP HA H 4.617 0.00 . 965 124 124 ASP HB2 H 2.670 0.00 . 966 124 124 ASP HB3 H 2.519 0.00 . 967 124 124 ASP CA C 54.009 0.00 . 968 124 124 ASP CB C 41.470 0.00 . 969 124 124 ASP N N 120.728 0.00 . 970 125 125 SER H H 7.766 0.04 . 971 125 125 SER N N 120.943 0.01 . stop_ save_