data_36096 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of SMO1, Sumo homologue in Caenorhabditis elegans ; _BMRB_accession_number 36096 _BMRB_flat_file_name bmr36096.str _Entry_type original _Submission_date 2017-06-07 _Accession_date 2017-06-07 _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 Gowda C. M. . 2 Surana P. . . 3 Das R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 465 "13C chemical shifts" 364 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-21 original BMRB . stop_ _Original_release_date 2017-08-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of SMO1, Sumo homologue in Caenorhabditis elegans ; _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 Gowda C. M. . 2 Surana P. . . 3 Das R. . . 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 'Small ubiquitin-related modifier' _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 'Small ubiquitin-related modifier' _Molecular_mass 11048.223 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MHHHHHHMADDAAQAGDNAE YIKIKVVGQDSNEVHFRVKY GTSMAKLKKSYADRTGVAVN SLRFLFDGRRINDDDTPKTL EMEDDDVIEVYQEQLGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 MET 9 ALA 10 ASP 11 ASP 12 ALA 13 ALA 14 GLN 15 ALA 16 GLY 17 ASP 18 ASN 19 ALA 20 GLU 21 TYR 22 ILE 23 LYS 24 ILE 25 LYS 26 VAL 27 VAL 28 GLY 29 GLN 30 ASP 31 SER 32 ASN 33 GLU 34 VAL 35 HIS 36 PHE 37 ARG 38 VAL 39 LYS 40 TYR 41 GLY 42 THR 43 SER 44 MET 45 ALA 46 LYS 47 LEU 48 LYS 49 LYS 50 SER 51 TYR 52 ALA 53 ASP 54 ARG 55 THR 56 GLY 57 VAL 58 ALA 59 VAL 60 ASN 61 SER 62 LEU 63 ARG 64 PHE 65 LEU 66 PHE 67 ASP 68 GLY 69 ARG 70 ARG 71 ILE 72 ASN 73 ASP 74 ASP 75 ASP 76 THR 77 PRO 78 LYS 79 THR 80 LEU 81 GLU 82 MET 83 GLU 84 ASP 85 ASP 86 ASP 87 VAL 88 ILE 89 GLU 90 VAL 91 TYR 92 GLN 93 GLU 94 GLN 95 LEU 96 GLY 97 GLY 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 _Gene_mnemonic $entity_1 'C. elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans 'smo-1, smt3, sumo, K12C11.2' 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '620 uM [U-13C; U-15N] SMO1, Small Ubiquitin like modifier in C. elegans, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 620 uM '[U-13C; U-15N]' NaCl 150 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 150 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.78 internal indirect . . . 0.25144953 water H 1 protons ppm 4.78 internal direct . . . 1.0 water N 15 protons ppm 4.78 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 1 8 MET HA H 4.363 0.000 1 2 1 8 MET HB2 H 1.993 0.000 2 3 1 8 MET HB3 H 1.896 0.000 2 4 1 8 MET HG2 H 2.455 0.000 2 5 1 8 MET HG3 H 2.428 0.000 2 6 1 8 MET C C 175.869 0.000 1 7 1 8 MET CA C 55.383 0.010 1 8 1 8 MET CB C 32.911 0.016 1 9 1 8 MET CG C 31.833 0.000 1 10 2 9 ALA H H 8.348 0.003 1 11 2 9 ALA HA H 4.208 0.000 1 12 2 9 ALA HB H 1.316 0.000 1 13 2 9 ALA C C 177.484 0.000 1 14 2 9 ALA CA C 52.740 0.073 1 15 2 9 ALA CB C 19.139 0.033 1 16 2 9 ALA N N 124.809 0.016 1 17 3 10 ASP H H 8.204 0.002 1 18 3 10 ASP HA H 4.484 0.000 1 19 3 10 ASP HB2 H 2.575 0.000 2 20 3 10 ASP HB3 H 2.630 0.000 2 21 3 10 ASP C C 176.165 0.000 1 22 3 10 ASP CA C 54.438 0.059 1 23 3 10 ASP CB C 40.970 0.014 1 24 3 10 ASP N N 119.226 0.026 1 25 4 11 ASP H H 8.114 0.002 1 26 4 11 ASP HA H 4.473 0.000 1 27 4 11 ASP HB2 H 2.609 0.000 2 28 4 11 ASP HB3 H 2.609 0.000 2 29 4 11 ASP C C 176.429 0.000 1 30 4 11 ASP CA C 54.463 0.074 1 31 4 11 ASP CB C 40.956 0.011 1 32 4 11 ASP N N 120.351 0.025 1 33 5 12 ALA H H 8.098 0.002 1 34 5 12 ALA HA H 4.176 0.000 1 35 5 12 ALA HB H 1.326 0.000 1 36 5 12 ALA C C 177.936 0.000 1 37 5 12 ALA CA C 52.966 0.087 1 38 5 12 ALA CB C 18.927 0.054 1 39 5 12 ALA N N 123.984 0.025 1 40 6 13 ALA H H 8.068 0.002 1 41 6 13 ALA HA H 4.178 0.000 1 42 6 13 ALA HB H 1.321 0.000 1 43 6 13 ALA C C 178.006 0.000 1 44 6 13 ALA CA C 52.877 0.086 1 45 6 13 ALA CB C 18.883 0.033 1 46 6 13 ALA N N 122.130 0.012 1 47 7 14 GLN H H 8.084 0.002 1 48 7 14 GLN HA H 4.229 0.000 1 49 7 14 GLN HB2 H 2.060 0.000 2 50 7 14 GLN HB3 H 1.905 0.000 2 51 7 14 GLN HG2 H 2.292 0.000 2 52 7 14 GLN HG3 H 2.292 0.000 2 53 7 14 GLN C C 175.788 0.000 1 54 7 14 GLN CA C 55.625 0.029 1 55 7 14 GLN CB C 29.248 0.077 1 56 7 14 GLN CG C 33.727 0.000 1 57 7 14 GLN N N 118.548 0.012 1 58 8 15 ALA H H 8.152 0.002 1 59 8 15 ALA HA H 4.236 0.000 1 60 8 15 ALA HB H 1.326 0.000 1 61 8 15 ALA C C 178.235 0.000 1 62 8 15 ALA CA C 52.766 0.067 1 63 8 15 ALA CB C 19.236 0.035 1 64 8 15 ALA N N 124.639 0.020 1 65 9 16 GLY H H 8.260 0.002 1 66 9 16 GLY HA2 H 3.856 0.000 2 67 9 16 GLY HA3 H 3.856 0.000 2 68 9 16 GLY C C 174.102 0.000 1 69 9 16 GLY CA C 45.327 0.010 1 70 9 16 GLY N N 108.038 0.009 1 71 10 17 ASP H H 8.180 0.002 1 72 10 17 ASP HA H 4.522 0.000 1 73 10 17 ASP HB2 H 2.614 0.000 2 74 10 17 ASP HB3 H 2.614 0.000 2 75 10 17 ASP C C 176.479 0.000 1 76 10 17 ASP CA C 54.429 0.035 1 77 10 17 ASP CB C 41.136 0.018 1 78 10 17 ASP N N 120.621 0.008 1 79 11 18 ASN H H 8.323 0.002 1 80 11 18 ASN HA H 4.580 0.000 1 81 11 18 ASN HB2 H 2.742 0.000 2 82 11 18 ASN HB3 H 2.696 0.000 2 83 11 18 ASN C C 175.243 0.000 1 84 11 18 ASN CA C 53.988 0.065 1 85 11 18 ASN CB C 38.915 0.033 1 86 11 18 ASN N N 118.887 0.035 1 87 12 19 ALA H H 8.151 0.005 1 88 12 19 ALA HA H 4.272 0.000 1 89 12 19 ALA HB H 1.343 0.000 1 90 12 19 ALA C C 177.215 0.000 1 91 12 19 ALA CA C 52.748 0.055 1 92 12 19 ALA CB C 19.248 0.034 1 93 12 19 ALA N N 122.882 0.021 1 94 13 20 GLU H H 8.142 0.008 1 95 13 20 GLU HA H 4.272 0.000 1 96 13 20 GLU HB2 H 2.098 0.000 2 97 13 20 GLU HB3 H 1.950 0.000 2 98 13 20 GLU HG2 H 2.232 0.000 2 99 13 20 GLU HG3 H 2.232 0.000 2 100 13 20 GLU C C 175.778 0.000 1 101 13 20 GLU CA C 56.913 0.050 1 102 13 20 GLU CB C 30.968 0.074 1 103 13 20 GLU CG C 36.452 0.000 1 104 13 20 GLU N N 118.241 0.066 1 105 14 21 TYR H H 8.149 0.003 1 106 14 21 TYR HA H 4.876 0.000 1 107 14 21 TYR HB2 H 2.692 0.000 2 108 14 21 TYR HB3 H 2.493 0.000 2 109 14 21 TYR HD1 H 6.782 0.000 3 110 14 21 TYR HD2 H 6.782 0.000 3 111 14 21 TYR HE1 H 6.708 0.000 3 112 14 21 TYR HE2 H 6.708 0.000 3 113 14 21 TYR C C 174.568 0.000 1 114 14 21 TYR CA C 57.501 0.097 1 115 14 21 TYR CB C 42.037 0.052 1 116 14 21 TYR CD1 C 132.972 0.000 1 117 14 21 TYR CD2 C 132.972 0.000 1 118 14 21 TYR N N 118.371 0.021 1 119 15 22 ILE H H 9.187 0.006 1 120 15 22 ILE HA H 4.599 0.000 1 121 15 22 ILE HB H 0.927 0.000 1 122 15 22 ILE HG12 H 1.292 0.000 2 123 15 22 ILE HG13 H 1.292 0.000 2 124 15 22 ILE HG2 H 0.743 0.000 1 125 15 22 ILE HD1 H 0.323 0.000 1 126 15 22 ILE C C 172.847 0.000 1 127 15 22 ILE CA C 58.634 0.035 1 128 15 22 ILE CB C 41.283 0.039 1 129 15 22 ILE CG1 C 27.515 0.000 1 130 15 22 ILE CD1 C 14.852 0.000 1 131 15 22 ILE N N 119.670 0.022 1 132 16 23 LYS H H 8.467 0.006 1 133 16 23 LYS HA H 5.102 0.000 1 134 16 23 LYS HB2 H 1.630 0.000 2 135 16 23 LYS HB3 H 1.763 0.000 2 136 16 23 LYS HG2 H 1.453 0.000 2 137 16 23 LYS HG3 H 1.261 0.000 2 138 16 23 LYS HE2 H 2.802 0.000 2 139 16 23 LYS HE3 H 2.802 0.000 2 140 16 23 LYS C C 175.673 0.000 1 141 16 23 LYS CA C 55.115 0.026 1 142 16 23 LYS CB C 33.130 0.075 1 143 16 23 LYS CG C 24.697 0.000 1 144 16 23 LYS CD C 29.484 0.000 1 145 16 23 LYS CE C 41.485 0.000 1 146 16 23 LYS N N 126.208 0.029 1 147 17 24 ILE H H 8.771 0.009 1 148 17 24 ILE HA H 4.699 0.000 1 149 17 24 ILE HB H 1.503 0.000 1 150 17 24 ILE HG12 H 0.782 0.000 2 151 17 24 ILE HG13 H 0.782 0.000 2 152 17 24 ILE HG2 H 0.675 0.000 1 153 17 24 ILE C C 174.831 0.000 1 154 17 24 ILE CA C 59.583 0.068 1 155 17 24 ILE CB C 43.180 0.036 1 156 17 24 ILE CG1 C 26.758 0.000 1 157 17 24 ILE CG2 C 18.118 0.000 1 158 17 24 ILE CD1 C 14.049 0.000 1 159 17 24 ILE N N 121.051 0.023 1 160 18 25 LYS H H 8.396 0.004 1 161 18 25 LYS HA H 4.933 0.000 1 162 18 25 LYS HB2 H 1.472 0.000 2 163 18 25 LYS HB3 H 1.362 0.000 2 164 18 25 LYS HG2 H 0.952 0.000 2 165 18 25 LYS HG3 H 0.831 0.000 2 166 18 25 LYS HE2 H 2.666 0.000 2 167 18 25 LYS HE3 H 2.666 0.000 2 168 18 25 LYS C C 173.808 0.000 1 169 18 25 LYS CA C 54.779 0.031 1 170 18 25 LYS CB C 35.204 0.017 1 171 18 25 LYS CG C 24.755 0.000 1 172 18 25 LYS CD C 29.531 0.000 1 173 18 25 LYS CE C 41.865 0.000 1 174 18 25 LYS N N 123.969 0.080 1 175 19 26 VAL H H 9.006 0.005 1 176 19 26 VAL HA H 4.969 0.000 1 177 19 26 VAL HB H 1.963 0.000 1 178 19 26 VAL HG1 H 0.158 0.000 2 179 19 26 VAL HG2 H 0.694 0.000 2 180 19 26 VAL C C 175.534 0.000 1 181 19 26 VAL CA C 60.969 0.041 1 182 19 26 VAL CB C 32.773 0.026 1 183 19 26 VAL CG1 C 22.811 0.000 1 184 19 26 VAL CG2 C 22.834 0.000 1 185 19 26 VAL N N 123.943 0.023 1 186 20 27 VAL H H 8.915 0.006 1 187 20 27 VAL HA H 4.675 0.000 1 188 20 27 VAL HB H 1.828 0.000 1 189 20 27 VAL HG1 H 0.871 0.000 2 190 20 27 VAL HG2 H 0.874 0.000 2 191 20 27 VAL C C 175.223 0.000 1 192 20 27 VAL CA C 60.901 0.048 1 193 20 27 VAL CB C 34.494 0.058 1 194 20 27 VAL CG1 C 21.409 0.000 1 195 20 27 VAL CG2 C 20.714 0.000 1 196 20 27 VAL N N 126.675 0.033 1 197 21 28 GLY H H 8.267 0.004 1 198 21 28 GLY HA2 H 4.705 0.000 2 199 21 28 GLY HA3 H 3.782 0.000 2 200 21 28 GLY C C 175.287 0.000 1 201 21 28 GLY CA C 44.110 0.014 1 202 21 28 GLY N N 113.763 0.013 1 203 22 29 GLN H H 8.631 0.003 1 204 22 29 GLN HA H 4.089 0.000 1 205 22 29 GLN HB2 H 2.128 0.000 2 206 22 29 GLN HB3 H 2.010 0.000 2 207 22 29 GLN HG2 H 2.373 0.000 2 208 22 29 GLN HG3 H 2.373 0.000 2 209 22 29 GLN C C 176.066 0.000 1 210 22 29 GLN CA C 57.414 0.041 1 211 22 29 GLN CB C 28.812 0.077 1 212 22 29 GLN CG C 34.355 0.000 1 213 22 29 GLN N N 119.877 0.014 1 214 23 30 ASP H H 8.301 0.005 1 215 23 30 ASP HA H 4.490 0.000 1 216 23 30 ASP HB2 H 2.825 0.000 2 217 23 30 ASP HB3 H 2.633 0.000 2 218 23 30 ASP C C 176.077 0.000 1 219 23 30 ASP CA C 53.676 0.063 1 220 23 30 ASP CB C 40.092 0.019 1 221 23 30 ASP N N 118.428 0.019 1 222 24 31 SER H H 7.950 0.003 1 223 24 31 SER HB2 H 4.037 0.000 2 224 24 31 SER HB3 H 3.942 0.000 2 225 24 31 SER C C 173.419 0.000 1 226 24 31 SER CA C 59.924 0.048 1 227 24 31 SER CB C 62.478 0.025 1 228 24 31 SER N N 110.549 0.021 1 229 25 32 ASN H H 8.009 0.005 1 230 25 32 ASN HA H 4.654 0.000 1 231 25 32 ASN HB2 H 2.693 0.000 2 232 25 32 ASN HB3 H 2.688 0.000 2 233 25 32 ASN C C 174.600 0.000 1 234 25 32 ASN CA C 53.621 0.067 1 235 25 32 ASN CB C 38.940 0.010 1 236 25 32 ASN N N 119.814 0.014 1 237 26 33 GLU H H 8.585 0.002 1 238 26 33 GLU HA H 4.975 0.000 1 239 26 33 GLU HB2 H 1.920 0.000 2 240 26 33 GLU HB3 H 1.712 0.000 2 241 26 33 GLU HG2 H 2.213 0.000 2 242 26 33 GLU HG3 H 2.028 0.000 2 243 26 33 GLU C C 175.391 0.000 1 244 26 33 GLU CA C 55.282 0.027 1 245 26 33 GLU CB C 32.298 0.042 1 246 26 33 GLU CG C 35.923 0.000 1 247 26 33 GLU N N 123.151 0.035 1 248 27 34 VAL H H 8.910 0.003 1 249 27 34 VAL HA H 4.135 0.000 1 250 27 34 VAL HG1 H 0.846 0.000 2 251 27 34 VAL HG2 H 0.503 0.000 2 252 27 34 VAL CA C 61.440 0.037 1 253 27 34 VAL CB C 34.602 0.050 1 254 27 34 VAL CG1 C 21.699 0.000 1 255 27 34 VAL CG2 C 22.510 0.000 1 256 27 34 VAL N N 124.123 0.020 1 257 28 35 HIS H H 8.669 0.004 1 258 28 35 HIS HA H 5.109 0.000 1 259 28 35 HIS HB2 H 2.943 0.000 2 260 28 35 HIS HB3 H 3.068 0.000 2 261 28 35 HIS HD2 H 6.835 0.000 1 262 28 35 HIS C C 174.308 0.000 1 263 28 35 HIS CA C 55.126 0.072 1 264 28 35 HIS CB C 31.009 0.078 1 265 28 35 HIS CD2 C 117.534 0.000 1 266 28 35 HIS N N 125.490 0.032 1 267 29 36 PHE H H 9.022 0.006 1 268 29 36 PHE HA H 4.847 0.000 1 269 29 36 PHE HB2 H 2.542 0.000 2 270 29 36 PHE HB3 H 2.943 0.000 2 271 29 36 PHE HD1 H 7.144 0.000 3 272 29 36 PHE HD2 H 7.144 0.000 3 273 29 36 PHE C C 174.384 0.000 1 274 29 36 PHE CA C 57.037 0.031 1 275 29 36 PHE CB C 43.905 0.024 1 276 29 36 PHE CD1 C 132.071 0.000 3 277 29 36 PHE CD2 C 132.071 0.000 3 278 29 36 PHE N N 120.173 0.025 1 279 30 37 ARG H H 8.806 0.003 1 280 30 37 ARG HA H 5.316 0.000 1 281 30 37 ARG HB2 H 1.498 0.000 2 282 30 37 ARG HB3 H 1.695 0.000 2 283 30 37 ARG HG2 H 1.318 0.000 2 284 30 37 ARG HG3 H 1.203 0.000 2 285 30 37 ARG HD2 H 2.870 0.000 2 286 30 37 ARG HD3 H 2.870 0.000 2 287 30 37 ARG C C 175.793 0.000 1 288 30 37 ARG CA C 55.791 0.066 1 289 30 37 ARG CB C 30.940 0.021 1 290 30 37 ARG CG C 28.372 0.000 1 291 30 37 ARG CD C 43.230 0.000 1 292 30 37 ARG N N 125.005 0.033 1 293 31 38 VAL H H 8.772 0.010 1 294 31 38 VAL HA H 5.012 0.000 1 295 31 38 VAL HB H 2.332 0.000 1 296 31 38 VAL HG1 H 0.893 0.000 2 297 31 38 VAL HG2 H 0.567 0.000 2 298 31 38 VAL C C 174.603 0.000 1 299 31 38 VAL CA C 58.365 0.050 1 300 31 38 VAL CB C 35.711 0.026 1 301 31 38 VAL CG1 C 22.287 0.000 1 302 31 38 VAL CG2 C 18.317 0.000 1 303 31 38 VAL N N 118.359 0.022 1 304 32 39 LYS H H 8.387 0.003 1 305 32 39 LYS HA H 4.318 0.000 1 306 32 39 LYS HB2 H 1.566 0.000 2 307 32 39 LYS HB3 H 1.814 0.000 2 308 32 39 LYS HG2 H 1.191 0.000 2 309 32 39 LYS HG3 H 0.625 0.000 2 310 32 39 LYS HD2 H 1.356 0.000 2 311 32 39 LYS HD3 H 1.356 0.000 2 312 32 39 LYS C C 179.542 0.000 1 313 32 39 LYS CA C 56.604 0.039 1 314 32 39 LYS CB C 32.736 0.016 1 315 32 39 LYS CG C 26.199 0.000 1 316 32 39 LYS CD C 29.280 0.000 1 317 32 39 LYS N N 120.648 0.019 1 318 33 40 TYR H H 8.341 0.005 1 319 33 40 TYR HA H 3.790 0.000 1 320 33 40 TYR HB2 H 2.793 0.000 2 321 33 40 TYR HB3 H 2.735 0.000 2 322 33 40 TYR HD1 H 6.813 0.000 3 323 33 40 TYR HD2 H 6.813 0.000 3 324 33 40 TYR C C 175.399 0.000 1 325 33 40 TYR CA C 62.325 0.060 1 326 33 40 TYR CB C 38.852 0.059 1 327 33 40 TYR CD1 C 131.657 0.000 3 328 33 40 TYR CD2 C 131.657 0.000 3 329 33 40 TYR N N 121.385 0.032 1 330 34 41 GLY H H 7.699 0.003 1 331 34 41 GLY HA2 H 4.320 0.000 2 332 34 41 GLY HA3 H 3.528 0.000 2 333 34 41 GLY C C 174.590 0.000 1 334 34 41 GLY CA C 44.385 0.060 1 335 34 41 GLY N N 100.380 0.044 1 336 35 42 THR H H 7.292 0.005 1 337 35 42 THR HA H 3.876 0.000 1 338 35 42 THR HB H 3.772 0.000 1 339 35 42 THR HG2 H 1.194 0.000 1 340 35 42 THR C C 172.249 0.000 1 341 35 42 THR CA C 64.052 0.108 1 342 35 42 THR CB C 69.954 0.026 1 343 35 42 THR CG2 C 21.367 0.000 1 344 35 42 THR N N 119.180 0.020 1 345 36 43 SER H H 8.185 0.003 1 346 36 43 SER HA H 4.486 0.000 1 347 36 43 SER HB2 H 4.283 0.000 2 348 36 43 SER HB3 H 3.959 0.000 2 349 36 43 SER C C 176.622 0.000 1 350 36 43 SER CA C 58.150 0.028 1 351 36 43 SER CB C 64.135 0.031 1 352 36 43 SER N N 119.883 0.023 1 353 37 44 MET H H 8.819 0.004 1 354 37 44 MET HA H 4.285 0.000 1 355 37 44 MET HB2 H 2.124 0.000 2 356 37 44 MET HB3 H 2.117 0.000 2 357 37 44 MET HG2 H 2.308 0.000 2 358 37 44 MET HG3 H 2.436 0.000 2 359 37 44 MET C C 178.447 0.000 1 360 37 44 MET CA C 56.351 0.019 1 361 37 44 MET CB C 31.675 0.037 1 362 37 44 MET CG C 34.191 0.000 1 363 37 44 MET N N 123.132 0.022 1 364 38 45 ALA H H 8.560 0.004 1 365 38 45 ALA HA H 3.688 0.000 1 366 38 45 ALA HB H 1.322 0.000 1 367 38 45 ALA C C 180.159 0.000 1 368 38 45 ALA CA C 55.734 0.016 1 369 38 45 ALA CB C 18.492 0.022 1 370 38 45 ALA N N 122.484 0.031 1 371 39 46 LYS H H 7.505 0.004 1 372 39 46 LYS HA H 3.919 0.000 1 373 39 46 LYS HB2 H 1.858 0.000 2 374 39 46 LYS HB3 H 1.830 0.000 2 375 39 46 LYS HG2 H 1.443 0.000 2 376 39 46 LYS HG3 H 1.353 0.000 2 377 39 46 LYS HD2 H 1.695 0.000 2 378 39 46 LYS HD3 H 1.678 0.000 2 379 39 46 LYS HE2 H 2.950 0.000 2 380 39 46 LYS HE3 H 2.950 0.000 2 381 39 46 LYS C C 179.099 0.000 1 382 39 46 LYS CA C 58.898 0.099 1 383 39 46 LYS CB C 31.782 0.013 1 384 39 46 LYS CG C 25.435 0.000 1 385 39 46 LYS CD C 28.980 0.000 1 386 39 46 LYS CE C 42.257 0.000 1 387 39 46 LYS N N 117.041 0.016 1 388 40 47 LEU H H 7.119 0.007 1 389 40 47 LEU HA H 3.696 0.000 1 390 40 47 LEU HB2 H 1.320 0.000 2 391 40 47 LEU HB3 H 1.433 0.000 2 392 40 47 LEU HG H 0.938 0.000 1 393 40 47 LEU HD2 H 0.232 0.000 2 394 40 47 LEU C C 178.181 0.000 1 395 40 47 LEU CA C 58.269 0.096 1 396 40 47 LEU CB C 41.585 0.048 1 397 40 47 LEU CG C 27.404 0.000 1 398 40 47 LEU CD1 C 19.081 0.000 1 399 40 47 LEU CD2 C 24.786 0.000 1 400 40 47 LEU N N 122.444 0.031 1 401 41 48 LYS H H 8.347 0.004 1 402 41 48 LYS HA H 3.294 0.000 1 403 41 48 LYS HB2 H 1.439 0.000 2 404 41 48 LYS HB3 H 1.188 0.000 2 405 41 48 LYS HG2 H -0.613 0.000 2 406 41 48 LYS HG3 H -0.613 0.000 2 407 41 48 LYS HD2 H 0.752 0.000 2 408 41 48 LYS HD3 H 0.752 0.000 2 409 41 48 LYS C C 178.059 0.000 1 410 41 48 LYS CA C 59.786 0.022 1 411 41 48 LYS CB C 32.629 0.009 1 412 41 48 LYS CG C 23.939 0.000 1 413 41 48 LYS CD C 30.002 0.000 1 414 41 48 LYS N N 118.228 0.031 1 415 42 49 LYS H H 7.375 0.004 1 416 42 49 LYS HA H 3.865 0.000 1 417 42 49 LYS HB2 H 1.825 0.000 2 418 42 49 LYS HB3 H 1.903 0.000 2 419 42 49 LYS HG2 H 1.430 0.000 2 420 42 49 LYS HG3 H 1.513 0.000 2 421 42 49 LYS HE2 H 2.982 0.000 2 422 42 49 LYS HE3 H 2.982 0.000 2 423 42 49 LYS C C 177.782 0.000 1 424 42 49 LYS CA C 58.901 0.024 1 425 42 49 LYS CB C 32.085 0.027 1 426 42 49 LYS CG C 24.917 0.000 1 427 42 49 LYS CD C 28.482 0.000 1 428 42 49 LYS N N 117.861 0.014 1 429 43 50 SER H H 8.008 0.004 1 430 43 50 SER HA H 4.309 0.000 1 431 43 50 SER HB2 H 3.967 0.000 2 432 43 50 SER HB3 H 3.967 0.000 2 433 43 50 SER C C 177.301 0.000 1 434 43 50 SER CA C 62.053 0.059 1 435 43 50 SER CB C 62.943 0.042 1 436 43 50 SER N N 114.623 0.015 1 437 44 51 TYR H H 8.707 0.007 1 438 44 51 TYR HA H 4.011 0.000 1 439 44 51 TYR HB2 H 3.265 0.000 2 440 44 51 TYR HB3 H 3.006 0.000 2 441 44 51 TYR HD1 H 6.872 0.000 3 442 44 51 TYR HD2 H 6.872 0.000 3 443 44 51 TYR HE1 H 6.570 0.000 3 444 44 51 TYR HE2 H 6.570 0.000 3 445 44 51 TYR C C 177.832 0.000 1 446 44 51 TYR CA C 63.328 0.043 1 447 44 51 TYR CB C 38.598 0.035 1 448 44 51 TYR CD1 C 131.621 0.000 3 449 44 51 TYR CD2 C 131.621 0.000 3 450 44 51 TYR CE1 C 118.648 0.000 3 451 44 51 TYR CE2 C 118.648 0.000 3 452 44 51 TYR N N 121.775 0.019 1 453 45 52 ALA H H 8.796 0.004 1 454 45 52 ALA HA H 3.805 0.000 1 455 45 52 ALA HB H 1.610 0.000 1 456 45 52 ALA C C 179.443 0.000 1 457 45 52 ALA CA C 55.681 0.026 1 458 45 52 ALA CB C 18.178 0.035 1 459 45 52 ALA N N 125.396 0.022 1 460 46 53 ASP H H 8.733 0.002 1 461 46 53 ASP HA H 4.334 0.000 1 462 46 53 ASP HB2 H 2.648 0.000 2 463 46 53 ASP HB3 H 2.817 0.000 2 464 46 53 ASP C C 179.174 0.000 1 465 46 53 ASP CA C 57.045 0.099 1 466 46 53 ASP CB C 40.058 0.024 1 467 46 53 ASP N N 118.011 0.013 1 468 47 54 ARG H H 7.867 0.003 1 469 47 54 ARG HA H 4.070 0.000 1 470 47 54 ARG HB2 H 1.819 0.000 2 471 47 54 ARG HB3 H 1.860 0.000 2 472 47 54 ARG HG2 H 1.682 0.000 2 473 47 54 ARG HG3 H 1.677 0.000 2 474 47 54 ARG HD2 H 3.093 0.000 2 475 47 54 ARG HD3 H 2.995 0.000 2 476 47 54 ARG C C 177.942 0.000 1 477 47 54 ARG CA C 58.138 0.035 1 478 47 54 ARG CB C 30.196 0.024 1 479 47 54 ARG CG C 27.003 0.000 1 480 47 54 ARG CD C 43.060 0.000 1 481 47 54 ARG N N 118.635 0.022 1 482 48 55 THR H H 7.579 0.005 1 483 48 55 THR HA H 4.172 0.000 1 484 48 55 THR HB H 4.052 0.000 1 485 48 55 THR HG2 H 0.702 0.000 1 486 48 55 THR C C 175.291 0.000 1 487 48 55 THR CA C 62.247 0.044 1 488 48 55 THR CB C 70.262 0.055 1 489 48 55 THR CG2 C 20.899 0.000 1 490 48 55 THR N N 107.210 0.025 1 491 49 56 GLY H H 7.972 0.006 1 492 49 56 GLY HA2 H 3.827 0.000 2 493 49 56 GLY HA3 H 3.976 0.000 2 494 49 56 GLY C C 174.522 0.000 1 495 49 56 GLY CA C 46.389 0.039 1 496 49 56 GLY N N 111.583 0.021 1 497 50 57 VAL H H 7.582 0.002 1 498 50 57 VAL HA H 4.445 0.000 1 499 50 57 VAL HB H 2.018 0.000 1 500 50 57 VAL HG1 H 0.805 0.000 2 501 50 57 VAL HG2 H 0.713 0.000 2 502 50 57 VAL C C 174.365 0.000 1 503 50 57 VAL CA C 59.509 0.029 1 504 50 57 VAL CB C 34.507 0.039 1 505 50 57 VAL CG1 C 21.258 0.000 1 506 50 57 VAL CG2 C 19.018 0.000 1 507 50 57 VAL N N 114.574 0.028 1 508 51 58 ALA H H 8.258 0.003 1 509 51 58 ALA HA H 4.321 0.000 1 510 51 58 ALA HB H 1.387 0.000 1 511 51 58 ALA C C 180.590 0.000 1 512 51 58 ALA CA C 51.747 0.077 1 513 51 58 ALA CB C 18.721 0.046 1 514 51 58 ALA N N 123.776 0.019 1 515 52 59 VAL H H 8.987 0.003 1 516 52 59 VAL HA H 3.660 0.000 1 517 52 59 VAL HB H 1.997 0.000 1 518 52 59 VAL HG1 H 0.952 0.000 2 519 52 59 VAL HG2 H 0.952 0.000 2 520 52 59 VAL C C 176.590 0.000 1 521 52 59 VAL CA C 65.796 0.059 1 522 52 59 VAL CB C 31.857 0.038 1 523 52 59 VAL CG1 C 19.923 0.000 1 524 52 59 VAL CG2 C 22.458 0.000 1 525 52 59 VAL N N 126.053 0.041 1 526 53 60 ASN H H 8.243 0.002 1 527 53 60 ASN HA H 4.579 0.000 1 528 53 60 ASN HB2 H 2.836 0.000 2 529 53 60 ASN HB3 H 2.836 0.000 2 530 53 60 ASN C C 175.556 0.000 1 531 53 60 ASN CA C 54.354 0.134 1 532 53 60 ASN CB C 37.176 0.012 1 533 53 60 ASN N N 115.830 0.016 1 534 54 61 SER H H 7.820 0.002 1 535 54 61 SER HA H 4.498 0.000 1 536 54 61 SER HB2 H 4.140 0.000 2 537 54 61 SER HB3 H 3.871 0.000 2 538 54 61 SER C C 172.957 0.000 1 539 54 61 SER CA C 58.895 0.062 1 540 54 61 SER CB C 64.595 0.055 1 541 54 61 SER N N 114.204 0.010 1 542 55 62 LEU H H 7.244 0.003 1 543 55 62 LEU HA H 4.783 0.000 1 544 55 62 LEU HB2 H 1.786 0.000 2 545 55 62 LEU HB3 H 1.721 0.000 2 546 55 62 LEU HG H 0.859 0.000 1 547 55 62 LEU HD1 H 0.678 0.000 2 548 55 62 LEU HD2 H 0.735 0.000 2 549 55 62 LEU C C 176.095 0.000 1 550 55 62 LEU CA C 54.038 0.091 1 551 55 62 LEU CB C 45.172 0.014 1 552 55 62 LEU CG C 26.826 0.000 1 553 55 62 LEU CD1 C 25.911 0.000 1 554 55 62 LEU CD2 C 22.449 0.000 1 555 55 62 LEU N N 121.037 0.039 1 556 56 63 ARG H H 8.768 0.003 1 557 56 63 ARG HA H 4.555 0.000 1 558 56 63 ARG HB2 H 1.498 0.000 2 559 56 63 ARG HB3 H 1.355 0.000 2 560 56 63 ARG HD2 H 3.099 0.000 2 561 56 63 ARG HD3 H 2.948 0.000 2 562 56 63 ARG C C 173.555 0.000 1 563 56 63 ARG CA C 54.347 0.157 1 564 56 63 ARG CB C 32.589 0.043 1 565 56 63 ARG CG C 26.946 0.000 1 566 56 63 ARG CD C 43.283 0.000 1 567 56 63 ARG N N 121.711 0.028 1 568 57 64 PHE H H 8.698 0.003 1 569 57 64 PHE HA H 5.313 0.000 1 570 57 64 PHE HB2 H 2.918 0.000 2 571 57 64 PHE HB3 H 2.578 0.000 2 572 57 64 PHE HD1 H 6.964 0.000 3 573 57 64 PHE HD2 H 6.964 0.000 3 574 57 64 PHE HE1 H 6.976 0.000 3 575 57 64 PHE HE2 H 6.976 0.000 3 576 57 64 PHE C C 174.864 0.000 1 577 57 64 PHE CA C 54.722 0.052 1 578 57 64 PHE CB C 41.135 0.083 1 579 57 64 PHE CD1 C 130.956 0.000 3 580 57 64 PHE CD2 C 130.956 0.000 3 581 57 64 PHE N N 122.616 0.017 1 582 58 65 LEU H H 9.472 0.006 1 583 58 65 LEU HA H 5.196 0.000 1 584 58 65 LEU HB2 H 1.718 0.000 2 585 58 65 LEU HB3 H 1.280 0.000 2 586 58 65 LEU HG H 1.405 0.000 1 587 58 65 LEU HD1 H 0.670 0.000 2 588 58 65 LEU HD2 H 0.608 0.000 2 589 58 65 LEU C C 175.643 0.000 1 590 58 65 LEU CA C 53.925 0.040 1 591 58 65 LEU CB C 46.576 0.016 1 592 58 65 LEU CG C 28.007 0.000 1 593 58 65 LEU CD1 C 25.262 0.000 1 594 58 65 LEU CD2 C 24.339 0.000 1 595 58 65 LEU N N 123.398 0.019 1 596 59 66 PHE H H 8.874 0.006 1 597 59 66 PHE HA H 5.144 0.000 1 598 59 66 PHE HB2 H 2.742 0.000 2 599 59 66 PHE HB3 H 2.997 0.000 2 600 59 66 PHE HD1 H 7.349 0.000 3 601 59 66 PHE HD2 H 7.349 0.000 3 602 59 66 PHE C C 175.006 0.000 1 603 59 66 PHE CA C 56.209 0.080 1 604 59 66 PHE CB C 41.947 0.019 1 605 59 66 PHE CD1 C 131.567 0.000 3 606 59 66 PHE CD2 C 131.567 0.000 3 607 59 66 PHE N N 119.760 0.017 1 608 60 67 ASP H H 9.126 0.006 1 609 60 67 ASP HA H 3.918 0.000 1 610 60 67 ASP HB2 H 2.587 0.000 2 611 60 67 ASP HB3 H 1.401 0.000 2 612 60 67 ASP C C 175.948 0.000 1 613 60 67 ASP CA C 54.423 0.051 1 614 60 67 ASP CB C 39.088 0.078 1 615 60 67 ASP N N 131.020 0.024 1 616 61 68 GLY H H 8.703 0.004 1 617 61 68 GLY HA2 H 3.428 0.000 2 618 61 68 GLY HA3 H 4.015 0.000 2 619 61 68 GLY C C 173.611 0.000 1 620 61 68 GLY CA C 45.371 0.018 1 621 61 68 GLY N N 102.291 0.024 1 622 62 69 ARG H H 7.877 0.003 1 623 62 69 ARG HA H 4.568 0.000 1 624 62 69 ARG HB2 H 1.831 0.000 2 625 62 69 ARG HB3 H 1.831 0.000 2 626 62 69 ARG HG2 H 1.571 0.000 2 627 62 69 ARG HG3 H 1.571 0.000 2 628 62 69 ARG HD2 H 3.167 0.000 2 629 62 69 ARG HD3 H 3.167 0.000 2 630 62 69 ARG C C 175.300 0.000 1 631 62 69 ARG CA C 54.432 0.016 1 632 62 69 ARG CB C 32.478 0.033 1 633 62 69 ARG CG C 26.740 0.000 1 634 62 69 ARG CD C 43.757 0.000 1 635 62 69 ARG N N 121.352 0.020 1 636 63 70 ARG H H 8.603 0.003 1 637 63 70 ARG HA H 4.419 0.000 1 638 63 70 ARG HB2 H 1.736 0.000 2 639 63 70 ARG HB3 H 1.701 0.000 2 640 63 70 ARG HG2 H 1.520 0.000 2 641 63 70 ARG HG3 H 1.520 0.000 2 642 63 70 ARG HD2 H 3.160 0.000 2 643 63 70 ARG HD3 H 3.160 0.000 2 644 63 70 ARG C C 176.466 0.000 1 645 63 70 ARG CA C 57.008 0.048 1 646 63 70 ARG CB C 30.131 0.050 1 647 63 70 ARG CG C 27.515 0.000 1 648 63 70 ARG CD C 43.470 0.000 1 649 63 70 ARG N N 124.281 0.015 1 650 64 71 ILE H H 8.204 0.005 1 651 64 71 ILE HA H 4.176 0.000 1 652 64 71 ILE HB H 1.757 0.000 1 653 64 71 ILE HG12 H 1.622 0.000 2 654 64 71 ILE HG13 H 1.622 0.000 2 655 64 71 ILE HG2 H 0.902 0.000 1 656 64 71 ILE HD1 H 0.751 0.000 1 657 64 71 ILE C C 176.052 0.000 1 658 64 71 ILE CA C 61.316 0.098 1 659 64 71 ILE CB C 39.300 0.021 1 660 64 71 ILE CG1 C 26.715 0.000 1 661 64 71 ILE CG2 C 18.764 0.000 1 662 64 71 ILE CD1 C 15.165 0.000 1 663 64 71 ILE N N 123.117 0.030 1 664 65 72 ASN H H 9.434 0.006 1 665 65 72 ASN HA H 4.850 0.000 1 666 65 72 ASN HB2 H 2.674 0.000 2 667 65 72 ASN HB3 H 2.860 0.000 2 668 65 72 ASN C C 176.266 0.000 1 669 65 72 ASN CA C 52.248 0.029 1 670 65 72 ASN CB C 40.377 0.024 1 671 65 72 ASN N N 127.624 0.048 1 672 66 73 ASP H H 8.881 0.003 1 673 66 73 ASP HA H 4.037 0.000 1 674 66 73 ASP HB2 H 2.561 0.000 2 675 66 73 ASP HB3 H 2.561 0.000 2 676 66 73 ASP C C 175.949 0.000 1 677 66 73 ASP CA C 57.310 0.072 1 678 66 73 ASP CB C 40.368 0.016 1 679 66 73 ASP N N 121.872 0.029 1 680 67 74 ASP H H 8.167 0.003 1 681 67 74 ASP HA H 4.637 0.000 1 682 67 74 ASP HB2 H 2.631 0.000 2 683 67 74 ASP HB3 H 2.640 0.000 2 684 67 74 ASP C C 177.688 0.000 1 685 67 74 ASP CA C 53.419 0.040 1 686 67 74 ASP CB C 40.199 0.038 1 687 67 74 ASP N N 112.577 0.012 1 688 68 75 ASP H H 7.245 0.003 1 689 68 75 ASP HA H 4.563 0.000 1 690 68 75 ASP HB2 H 2.783 0.000 2 691 68 75 ASP HB3 H 2.352 0.000 2 692 68 75 ASP C C 174.069 0.000 1 693 68 75 ASP CA C 55.789 0.053 1 694 68 75 ASP CB C 42.145 0.012 1 695 68 75 ASP N N 120.604 0.023 1 696 69 76 THR H H 8.371 0.005 1 697 69 76 THR C C 177.125 0.000 1 698 69 76 THR CA C 58.365 0.000 1 699 69 76 THR CB C 70.675 0.000 1 700 69 76 THR N N 109.666 0.023 1 701 70 77 PRO HA H 3.914 0.000 1 702 70 77 PRO HB2 H 1.846 0.000 2 703 70 77 PRO HB3 H 1.988 0.000 2 704 70 77 PRO HG2 H 1.364 0.000 2 705 70 77 PRO HG3 H 1.380 0.000 2 706 70 77 PRO CA C 65.930 0.068 1 707 70 77 PRO CB C 31.623 0.048 1 708 70 77 PRO CG C 27.404 0.000 1 709 71 78 LYS H H 7.617 0.004 1 710 71 78 LYS HA H 4.020 0.000 1 711 71 78 LYS HB2 H 1.750 0.000 2 712 71 78 LYS HB3 H 1.741 0.000 2 713 71 78 LYS HG2 H 1.231 0.000 2 714 71 78 LYS HG3 H 1.231 0.000 2 715 71 78 LYS HD2 H 1.442 0.000 2 716 71 78 LYS HD3 H 1.435 0.000 2 717 71 78 LYS HE2 H 2.765 0.000 2 718 71 78 LYS HE3 H 2.765 0.000 2 719 71 78 LYS C C 180.481 0.000 1 720 71 78 LYS CA C 58.985 0.052 1 721 71 78 LYS CB C 32.542 0.037 1 722 71 78 LYS CG C 24.429 0.000 1 723 71 78 LYS CD C 28.864 0.000 1 724 71 78 LYS N N 114.718 0.026 1 725 72 79 THR H H 8.319 0.003 1 726 72 79 THR HA H 4.078 0.000 1 727 72 79 THR HB H 4.393 0.000 1 728 72 79 THR HG2 H 1.314 0.000 1 729 72 79 THR C C 177.738 0.000 1 730 72 79 THR CA C 65.686 0.116 1 731 72 79 THR CB C 68.027 0.031 1 732 72 79 THR CG2 C 22.128 0.000 1 733 72 79 THR N N 114.995 0.016 1 734 73 80 LEU H H 7.824 0.004 1 735 73 80 LEU HA H 4.243 0.000 1 736 73 80 LEU HB2 H 1.406 0.000 2 737 73 80 LEU HB3 H 1.406 0.000 2 738 73 80 LEU HG H 1.663 0.000 1 739 73 80 LEU HD2 H 0.866 0.000 2 740 73 80 LEU C C 175.139 0.000 1 741 73 80 LEU CA C 54.892 0.035 1 742 73 80 LEU CB C 42.922 0.028 1 743 73 80 LEU CG C 26.575 0.000 1 744 73 80 LEU CD1 C 22.026 0.000 2 745 73 80 LEU CD2 C 22.026 0.000 2 746 73 80 LEU N N 120.531 0.011 1 747 74 81 GLU H H 7.671 0.004 1 748 74 81 GLU HA H 3.896 0.000 1 749 74 81 GLU HB2 H 2.141 0.000 2 750 74 81 GLU HB3 H 2.141 0.000 2 751 74 81 GLU HG2 H 2.282 0.000 2 752 74 81 GLU HG3 H 2.282 0.000 2 753 74 81 GLU C C 176.161 0.000 1 754 74 81 GLU CA C 57.012 0.036 1 755 74 81 GLU CB C 26.436 0.072 1 756 74 81 GLU CG C 36.593 0.000 1 757 74 81 GLU N N 114.802 0.021 1 758 75 82 MET H H 7.905 0.007 1 759 75 82 MET HA H 4.282 0.000 1 760 75 82 MET HB2 H 1.460 0.000 2 761 75 82 MET HB3 H 1.346 0.000 2 762 75 82 MET HG2 H 2.074 0.000 2 763 75 82 MET HG3 H 1.892 0.000 2 764 75 82 MET C C 175.283 0.000 1 765 75 82 MET CA C 56.886 0.037 1 766 75 82 MET CB C 35.978 0.011 1 767 75 82 MET CG C 33.101 0.000 1 768 75 82 MET N N 116.149 0.022 1 769 76 83 GLU H H 9.331 0.009 1 770 76 83 GLU HA H 4.551 0.000 1 771 76 83 GLU HB2 H 2.062 0.000 2 772 76 83 GLU HB3 H 1.794 0.000 2 773 76 83 GLU HG2 H 2.235 0.000 2 774 76 83 GLU HG3 H 2.235 0.000 2 775 76 83 GLU C C 174.389 0.000 1 776 76 83 GLU CA C 54.083 0.011 1 777 76 83 GLU CB C 33.544 0.100 1 778 76 83 GLU CG C 35.741 0.000 1 779 76 83 GLU N N 121.276 0.028 1 780 77 84 ASP H H 8.283 0.004 1 781 77 84 ASP HA H 4.647 0.000 1 782 77 84 ASP HB2 H 2.473 0.000 2 783 77 84 ASP HB3 H 2.473 0.000 2 784 77 84 ASP C C 177.614 0.000 1 785 77 84 ASP CA C 56.382 0.018 1 786 77 84 ASP CB C 41.853 0.018 1 787 77 84 ASP N N 117.863 0.022 1 788 78 85 ASP H H 9.531 0.006 1 789 78 85 ASP HA H 4.051 0.000 1 790 78 85 ASP HB2 H 2.955 0.000 2 791 78 85 ASP HB3 H 2.843 0.000 2 792 78 85 ASP C C 175.325 0.000 1 793 78 85 ASP CA C 56.390 0.089 1 794 78 85 ASP CB C 38.843 0.037 1 795 78 85 ASP N N 116.697 0.104 1 796 79 86 ASP H H 7.951 0.005 1 797 79 86 ASP HA H 4.846 0.000 1 798 79 86 ASP HB2 H 2.937 0.000 2 799 79 86 ASP HB3 H 2.677 0.000 2 800 79 86 ASP C C 174.407 0.000 1 801 79 86 ASP CA C 55.653 0.034 1 802 79 86 ASP CB C 42.709 0.027 1 803 79 86 ASP N N 120.159 0.018 1 804 80 87 VAL H H 8.082 0.002 1 805 80 87 VAL HA H 4.883 0.000 1 806 80 87 VAL HB H 1.906 0.000 1 807 80 87 VAL HG1 H 0.939 0.000 2 808 80 87 VAL HG2 H 0.810 0.000 2 809 80 87 VAL C C 176.151 0.000 1 810 80 87 VAL CA C 60.975 0.024 1 811 80 87 VAL CB C 35.268 0.033 1 812 80 87 VAL CG1 C 22.041 0.000 1 813 80 87 VAL CG2 C 21.572 0.000 1 814 80 87 VAL N N 117.018 0.025 1 815 81 88 ILE H H 8.926 0.007 1 816 81 88 ILE HA H 4.619 0.000 1 817 81 88 ILE HB H 1.471 0.000 1 818 81 88 ILE HG12 H 1.376 0.000 2 819 81 88 ILE HG13 H 1.376 0.000 2 820 81 88 ILE HG2 H 0.508 0.000 1 821 81 88 ILE C C 174.882 0.000 1 822 81 88 ILE CA C 59.674 0.036 1 823 81 88 ILE CB C 40.526 0.021 1 824 81 88 ILE CG1 C 27.799 0.000 1 825 81 88 ILE CG2 C 17.143 0.000 1 826 81 88 ILE CD1 C 13.929 0.000 1 827 81 88 ILE N N 126.954 0.020 1 828 82 89 GLU H H 8.746 0.004 1 829 82 89 GLU HA H 4.872 0.000 1 830 82 89 GLU HB2 H 1.917 0.000 2 831 82 89 GLU HB3 H 2.057 0.000 2 832 82 89 GLU HG2 H 2.234 0.000 2 833 82 89 GLU C C 175.093 0.000 1 834 82 89 GLU CA C 54.850 0.024 1 835 82 89 GLU CB C 32.622 0.058 1 836 82 89 GLU CG C 36.563 0.000 1 837 82 89 GLU N N 126.333 0.031 1 838 83 90 VAL H H 7.920 0.005 1 839 83 90 VAL HA H 5.031 0.000 1 840 83 90 VAL HB H 1.274 0.000 1 841 83 90 VAL HG1 H 0.136 0.000 2 842 83 90 VAL HG2 H 0.364 0.000 2 843 83 90 VAL C C 174.485 0.000 1 844 83 90 VAL CA C 59.158 0.046 1 845 83 90 VAL CB C 34.231 0.042 1 846 83 90 VAL CG1 C 21.025 0.000 1 847 83 90 VAL CG2 C 22.778 0.000 1 848 83 90 VAL N N 120.291 0.019 1 849 84 91 TYR H H 8.722 0.004 1 850 84 91 TYR HA H 4.651 0.000 1 851 84 91 TYR HB2 H 2.963 0.000 2 852 84 91 TYR HB3 H 2.551 0.000 2 853 84 91 TYR HD1 H 6.877 0.000 3 854 84 91 TYR HD2 H 6.877 0.000 3 855 84 91 TYR HE1 H 6.624 0.001 3 856 84 91 TYR HE2 H 6.624 0.001 3 857 84 91 TYR C C 173.869 0.000 1 858 84 91 TYR CA C 56.213 0.026 1 859 84 91 TYR CB C 41.610 0.042 1 860 84 91 TYR CD1 C 132.990 0.000 3 861 84 91 TYR CD2 C 132.990 0.000 3 862 84 91 TYR CE1 C 118.188 0.000 3 863 84 91 TYR CE2 C 118.188 0.000 3 864 84 91 TYR N N 125.691 0.016 1 865 85 92 GLN H H 8.570 0.002 1 866 85 92 GLN HA H 4.710 0.000 1 867 85 92 GLN CA C 55.134 0.024 1 868 85 92 GLN CB C 30.220 0.041 1 869 85 92 GLN CG C 34.093 0.000 1 870 85 92 GLN N N 120.750 0.022 1 871 86 93 GLU H H 8.669 0.002 1 872 86 93 GLU HA H 4.303 0.000 1 873 86 93 GLU HB2 H 1.860 0.000 2 874 86 93 GLU HB3 H 1.717 0.000 2 875 86 93 GLU HG2 H 2.134 0.000 2 876 86 93 GLU HG3 H 2.134 0.000 2 877 86 93 GLU C C 175.828 0.000 1 878 86 93 GLU CA C 56.087 0.026 1 879 86 93 GLU CB C 30.806 0.063 1 880 86 93 GLU CG C 35.731 0.000 1 881 86 93 GLU N N 125.466 0.032 1 882 87 94 GLN H H 8.587 0.003 1 883 87 94 GLN HA H 4.314 0.000 1 884 87 94 GLN HB2 H 2.027 0.000 2 885 87 94 GLN HB3 H 1.911 0.000 2 886 87 94 GLN HG2 H 2.284 0.000 2 887 87 94 GLN HG3 H 2.284 0.000 2 888 87 94 GLN C C 175.710 0.000 1 889 87 94 GLN CA C 55.505 0.049 1 890 87 94 GLN CB C 29.345 0.077 1 891 87 94 GLN CG C 33.575 0.000 1 892 87 94 GLN N N 122.849 0.027 1 893 88 95 LEU H H 8.394 0.003 1 894 88 95 LEU HA H 4.312 0.000 1 895 88 95 LEU HB2 H 1.591 0.000 2 896 88 95 LEU HB3 H 1.541 0.000 2 897 88 95 LEU HG H 1.544 0.000 1 898 88 95 LEU HD1 H 0.843 0.000 2 899 88 95 LEU HD2 H 0.784 0.000 2 900 88 95 LEU C C 177.832 0.000 1 901 88 95 LEU CA C 55.221 0.017 1 902 88 95 LEU CB C 42.278 0.009 1 903 88 95 LEU CG C 26.947 0.000 1 904 88 95 LEU CD1 C 24.747 0.000 2 905 88 95 LEU CD2 C 23.260 0.000 2 906 88 95 LEU N N 124.586 0.023 1 907 89 96 GLY H H 8.407 0.003 1 908 89 96 GLY HA2 H 3.877 0.002 2 909 89 96 GLY HA3 H 3.877 0.002 2 910 89 96 GLY C C 173.623 0.000 1 911 89 96 GLY CA C 45.271 0.016 1 912 89 96 GLY N N 110.398 0.013 1 913 90 97 GLY H H 7.878 0.002 1 914 90 97 GLY HA2 H 3.687 0.000 2 915 90 97 GLY HA3 H 3.687 0.000 2 916 90 97 GLY CA C 45.960 0.007 1 917 90 97 GLY N N 115.122 0.012 1 stop_ save_