data_25036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CsUbl ; _BMRB_accession_number 25036 _BMRB_flat_file_name bmr25036.str _Entry_type original _Submission_date 2014-06-22 _Accession_date 2014-06-22 _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 Ye Kaiqin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 378 "13C chemical shifts" 244 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-22 original BMRB . stop_ _Original_release_date 2015-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of ubiquitin-like protein from Caldiarchaeum subterraneum ; _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 Ye Kaiqin . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CsUbl _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CsUbl $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8107.625 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; HMKIKIVPAVGGGSPLELEV APNATVGAVRTKVCAMKKLP PDTTRLTYKGRALKDTETLE SLGVADGDKFVLITRTVGGC GEPIRRAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 8 HIS 2 9 MET 3 10 LYS 4 11 ILE 5 12 LYS 6 13 ILE 7 14 VAL 8 15 PRO 9 16 ALA 10 17 VAL 11 18 GLY 12 19 GLY 13 20 GLY 14 21 SER 15 22 PRO 16 23 LEU 17 24 GLU 18 25 LEU 19 26 GLU 20 27 VAL 21 28 ALA 22 29 PRO 23 30 ASN 24 31 ALA 25 32 THR 26 33 VAL 27 34 GLY 28 35 ALA 29 36 VAL 30 37 ARG 31 38 THR 32 39 LYS 33 40 VAL 34 41 CYS 35 42 ALA 36 43 MET 37 44 LYS 38 45 LYS 39 46 LEU 40 47 PRO 41 48 PRO 42 49 ASP 43 50 THR 44 51 THR 45 52 ARG 46 53 LEU 47 54 THR 48 55 TYR 49 56 LYS 50 57 GLY 51 58 ARG 52 59 ALA 53 60 LEU 54 61 LYS 55 62 ASP 56 63 THR 57 64 GLU 58 65 THR 59 66 LEU 60 67 GLU 61 68 SER 62 69 LEU 63 70 GLY 64 71 VAL 65 72 ALA 66 73 ASP 67 74 GLY 68 75 ASP 69 76 LYS 70 77 PHE 71 78 VAL 72 79 LEU 73 80 ILE 74 81 THR 75 82 ARG 76 83 THR 77 84 VAL 78 85 GLY 79 86 GLY 80 87 CYS 81 88 GLY 82 89 GLU 83 90 PRO 84 91 ILE 85 92 ARG 86 93 ARG 87 94 ALA 88 95 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MQJ "Solution Structure Of Ubiquitin-like Protein From Caldiarchaeum Subterraneum" 87.50 77 100.00 100.00 7.32e-45 DBJ BAJ48537 "ubiquitin-like protein [Candidatus Caldiarchaeum subterraneum]" 98.86 87 100.00 100.00 8.16e-53 DBJ BAJ48615 "ubiquitin-like protein [Candidatus Caldiarchaeum subterraneum]" 98.86 87 100.00 100.00 8.16e-53 DBJ BAJ49671 "ubiquitin-like protein [Candidatus Caldiarchaeum subterraneum]" 98.86 87 100.00 100.00 8.16e-53 DBJ BAJ51325 "ubiquitin-like protein [Candidatus Caldiarchaeum subterraneum]" 98.86 87 100.00 100.00 8.16e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity archaea 311458 Archaea . Caldiarchaeum subterraneum 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 'recombinant technology' . Escherichia coli . 'pET-28 b (+)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 15N]' 'sodium phosphate' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _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_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 293 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CsUbl _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 8 1 HIS HA H 4.797 0.02 1 2 8 1 HIS HB2 H 3.006 0.02 2 3 8 1 HIS HB3 H 3.006 0.02 2 4 8 1 HIS CA C 55.345 5.00 1 5 8 1 HIS CB C 31.142 5.00 1 6 9 2 MET H H 8.901 0.02 1 7 9 2 MET HA H 4.659 0.02 1 8 9 2 MET HB2 H 1.903 0.02 2 9 9 2 MET HB3 H 1.903 0.02 2 10 9 2 MET HE H 2.261 0.02 1 11 9 2 MET CA C 54.872 5.00 1 12 9 2 MET CB C 35.656 5.00 1 13 9 2 MET N N 120.294 0.20 1 14 10 3 LYS H H 8.918 0.02 1 15 10 3 LYS HA H 5.316 0.02 1 16 10 3 LYS HB2 H 1.634 0.02 2 17 10 3 LYS HB3 H 1.634 0.02 2 18 10 3 LYS HG2 H 1.418 0.02 2 19 10 3 LYS HG3 H 1.230 0.02 2 20 10 3 LYS HE2 H 2.924 0.02 2 21 10 3 LYS HE3 H 2.924 0.02 2 22 10 3 LYS CA C 54.997 5.00 1 23 10 3 LYS CB C 34.200 5.00 1 24 10 3 LYS CG C 24.778 5.00 1 25 10 3 LYS CD C 29.271 5.00 1 26 10 3 LYS CE C 41.342 5.00 1 27 10 3 LYS N N 122.537 0.20 1 28 11 4 ILE H H 8.660 0.02 1 29 11 4 ILE HA H 4.959 0.02 1 30 11 4 ILE HB H 1.831 0.02 1 31 11 4 ILE HG2 H 0.917 0.02 1 32 11 4 ILE HD1 H 0.691 0.02 1 33 11 4 ILE CA C 58.727 5.00 1 34 11 4 ILE CB C 41.588 5.00 1 35 11 4 ILE CG1 C 24.814 5.00 1 36 11 4 ILE CG2 C 17.694 5.00 1 37 11 4 ILE CD1 C 13.983 5.00 1 38 11 4 ILE N N 116.404 0.20 1 39 12 5 LYS H H 8.749 0.02 1 40 12 5 LYS HA H 5.228 0.02 1 41 12 5 LYS HB2 H 1.623 0.02 2 42 12 5 LYS HB3 H 1.623 0.02 2 43 12 5 LYS HG2 H 1.424 0.02 2 44 12 5 LYS HG3 H 1.265 0.02 2 45 12 5 LYS HE2 H 2.928 0.02 2 46 12 5 LYS HE3 H 2.928 0.02 2 47 12 5 LYS CA C 54.358 5.00 1 48 12 5 LYS CB C 35.887 5.00 1 49 12 5 LYS CG C 25.197 5.00 1 50 12 5 LYS CD C 29.674 5.00 1 51 12 5 LYS CE C 41.611 5.00 1 52 12 5 LYS N N 120.261 0.20 1 53 13 6 ILE H H 9.325 0.02 1 54 13 6 ILE HA H 4.980 0.02 1 55 13 6 ILE HB H 2.125 0.02 1 56 13 6 ILE HG12 H 1.350 0.02 2 57 13 6 ILE HG2 H 0.807 0.02 1 58 13 6 ILE HD1 H 0.624 0.02 1 59 13 6 ILE CA C 58.882 5.00 1 60 13 6 ILE CB C 37.469 5.00 1 61 13 6 ILE CG1 C 27.416 5.00 1 62 13 6 ILE CG2 C 19.289 5.00 1 63 13 6 ILE N N 123.207 0.20 1 64 14 7 VAL H H 9.199 0.02 1 65 14 7 VAL CA C 58.808 5.00 1 66 14 7 VAL CB C 33.939 5.00 1 67 14 7 VAL N N 126.755 0.20 1 68 15 8 PRO HA H 4.790 0.02 1 69 15 8 PRO HB2 H 2.048 0.02 2 70 15 8 PRO HB3 H 2.287 0.02 2 71 15 8 PRO CA C 61.984 5.00 1 72 15 8 PRO CB C 32.080 5.00 1 73 15 8 PRO CD C 50.242 5.00 1 74 16 9 ALA H H 8.491 0.02 1 75 16 9 ALA HA H 4.109 0.02 1 76 16 9 ALA HB H 1.464 0.02 1 77 16 9 ALA CA C 54.058 5.00 1 78 16 9 ALA CB C 19.672 5.00 1 79 16 9 ALA N N 125.807 0.20 1 80 17 10 VAL H H 7.881 0.02 1 81 17 10 VAL HA H 4.292 0.02 1 82 17 10 VAL HB H 2.058 0.02 1 83 17 10 VAL HG1 H 0.948 0.02 2 84 17 10 VAL HG2 H 0.948 0.02 2 85 17 10 VAL CA C 61.248 5.00 1 86 17 10 VAL CB C 34.072 5.00 1 87 17 10 VAL CG2 C 20.399 5.00 2 88 17 10 VAL N N 113.674 0.20 1 89 18 11 GLY H H 8.678 0.02 1 90 18 11 GLY HA2 H 4.010 0.02 2 91 18 11 GLY HA3 H 4.010 0.02 2 92 18 11 GLY CA C 45.373 5.00 1 93 18 11 GLY N N 112.520 0.20 1 94 19 12 GLY H H 8.384 0.02 1 95 19 12 GLY N N 108.636 0.20 1 96 20 13 GLY H H 8.390 0.02 1 97 20 13 GLY HA2 H 4.008 0.02 2 98 20 13 GLY HA3 H 4.008 0.02 2 99 20 13 GLY CA C 44.519 5.00 1 100 20 13 GLY N N 108.905 0.20 1 101 21 14 SER H H 8.532 0.02 1 102 21 14 SER CA C 57.063 5.00 1 103 21 14 SER CB C 63.292 5.00 1 104 21 14 SER N N 116.655 0.20 1 105 22 15 PRO HA H 4.743 0.02 1 106 22 15 PRO HB2 H 1.852 0.02 2 107 22 15 PRO HB3 H 2.183 0.02 2 108 22 15 PRO HD2 H 3.654 0.02 2 109 22 15 PRO HD3 H 3.654 0.02 2 110 22 15 PRO CA C 62.603 5.00 1 111 22 15 PRO CB C 32.625 5.00 1 112 22 15 PRO CG C 27.112 5.00 1 113 22 15 PRO CD C 50.436 5.00 1 114 23 16 LEU H H 8.626 0.02 1 115 23 16 LEU HA H 4.724 0.02 1 116 23 16 LEU HB2 H 1.603 0.02 1 117 23 16 LEU HB3 H 1.603 0.02 1 118 23 16 LEU HD1 H 0.951 0.02 2 119 23 16 LEU HD2 H 0.951 0.02 2 120 23 16 LEU CA C 53.729 5.00 1 121 23 16 LEU CB C 44.926 5.00 1 122 23 16 LEU CG C 27.136 5.00 1 123 23 16 LEU CD1 C 24.956 5.00 2 124 23 16 LEU CD2 C 24.956 5.00 2 125 23 16 LEU N N 123.040 0.20 1 126 24 17 GLU H H 8.786 0.02 1 127 24 17 GLU HA H 5.226 0.02 1 128 24 17 GLU HB2 H 1.904 0.02 2 129 24 17 GLU HB3 H 1.904 0.02 2 130 24 17 GLU HG2 H 2.150 0.02 2 131 24 17 GLU HG3 H 2.150 0.02 2 132 24 17 GLU CA C 55.096 5.00 1 133 24 17 GLU CB C 31.982 5.00 1 134 24 17 GLU CG C 37.189 5.00 1 135 24 17 GLU N N 125.487 0.20 1 136 25 18 LEU H H 8.720 0.02 1 137 25 18 LEU HA H 4.699 0.02 1 138 25 18 LEU HB2 H 1.407 0.02 2 139 25 18 LEU HB3 H 1.214 0.02 2 140 25 18 LEU HD1 H 0.773 0.02 2 141 25 18 LEU HD2 H 0.773 0.02 2 142 25 18 LEU CA C 53.350 5.00 1 143 25 18 LEU CB C 46.365 5.00 1 144 25 18 LEU CG C 26.886 5.00 1 145 25 18 LEU CD1 C 24.644 5.00 2 146 25 18 LEU CD2 C 24.644 5.00 2 147 25 18 LEU N N 124.808 0.20 1 148 26 19 GLU H H 8.452 0.02 1 149 26 19 GLU HA H 5.074 0.02 1 150 26 19 GLU HB2 H 1.841 0.02 2 151 26 19 GLU HB3 H 1.841 0.02 2 152 26 19 GLU HG2 H 2.203 0.02 2 153 26 19 GLU HG3 H 1.995 0.02 2 154 26 19 GLU CA C 55.353 5.00 1 155 26 19 GLU CB C 30.623 5.00 1 156 26 19 GLU CG C 36.711 5.00 1 157 26 19 GLU N N 122.791 0.20 1 158 27 20 VAL H H 9.040 0.02 1 159 27 20 VAL HA H 4.609 0.02 1 160 27 20 VAL HB H 1.926 0.02 1 161 27 20 VAL HG1 H 0.681 0.02 2 162 27 20 VAL HG2 H 0.565 0.02 2 163 27 20 VAL CA C 58.764 5.00 1 164 27 20 VAL CB C 35.753 5.00 1 165 27 20 VAL CG1 C 18.856 5.00 2 166 27 20 VAL CG2 C 21.916 5.00 2 167 27 20 VAL N N 119.526 0.20 1 168 28 21 ALA H H 8.243 0.02 1 169 28 21 ALA CA C 49.749 5.00 1 170 28 21 ALA CB C 19.234 5.00 1 171 28 21 ALA N N 125.087 0.20 1 172 29 22 PRO HA H 4.142 0.02 1 173 29 22 PRO HB2 H 1.935 0.02 2 174 29 22 PRO HB3 H 2.309 0.02 2 175 29 22 PRO CA C 64.626 5.00 1 176 29 22 PRO CB C 31.701 5.00 1 177 29 22 PRO CG C 27.467 5.00 1 178 29 22 PRO CD C 49.896 5.00 1 179 30 23 ASN H H 7.668 0.02 1 180 30 23 ASN HA H 4.648 0.02 1 181 30 23 ASN HB2 H 3.088 0.02 2 182 30 23 ASN HB3 H 2.735 0.02 2 183 30 23 ASN CA C 52.098 5.00 1 184 30 23 ASN CB C 36.994 5.00 1 185 30 23 ASN N N 109.945 0.20 1 186 31 24 ALA H H 7.678 0.02 1 187 31 24 ALA HA H 4.294 0.02 1 188 31 24 ALA HB H 1.428 0.02 1 189 31 24 ALA CA C 52.498 5.00 1 190 31 24 ALA CB C 18.992 5.00 1 191 31 24 ALA N N 122.630 0.20 1 192 32 25 THR H H 7.745 0.02 1 193 32 25 THR HA H 4.859 0.02 1 194 32 25 THR HG2 H 1.228 0.02 1 195 32 25 THR CA C 59.244 5.00 1 196 32 25 THR CB C 71.089 5.00 1 197 32 25 THR CG2 C 21.526 5.00 1 198 32 25 THR N N 108.310 0.20 1 199 33 26 VAL H H 8.940 0.02 1 200 33 26 VAL HA H 3.179 0.02 1 201 33 26 VAL HB H 2.404 0.02 1 202 33 26 VAL HG1 H 0.926 0.02 2 203 33 26 VAL HG2 H 0.802 0.02 2 204 33 26 VAL CA C 66.683 5.00 1 205 33 26 VAL CB C 31.460 5.00 1 206 33 26 VAL CG1 C 24.798 5.00 2 207 33 26 VAL N N 121.284 0.20 1 208 34 27 GLY H H 9.397 0.02 1 209 34 27 GLY HA2 H 3.869 0.02 2 210 34 27 GLY HA3 H 3.691 0.02 2 211 34 27 GLY CA C 46.942 5.00 1 212 34 27 GLY N N 107.393 0.20 1 213 35 28 ALA H H 8.044 0.02 1 214 35 28 ALA HA H 4.107 0.02 1 215 35 28 ALA HB H 1.548 0.02 1 216 35 28 ALA CA C 55.200 5.00 1 217 35 28 ALA CB C 18.206 5.00 1 218 35 28 ALA N N 126.449 0.20 1 219 36 29 VAL H H 7.726 0.02 1 220 36 29 VAL HA H 3.371 0.02 1 221 36 29 VAL HB H 2.029 0.02 1 222 36 29 VAL HG1 H 0.847 0.02 2 223 36 29 VAL HG2 H 0.550 0.02 2 224 36 29 VAL CA C 66.668 5.00 1 225 36 29 VAL CB C 31.570 5.00 1 226 36 29 VAL CG1 C 21.662 5.00 2 227 36 29 VAL N N 119.722 0.20 1 228 37 30 ARG H H 9.487 0.02 1 229 37 30 ARG HA H 3.586 0.02 1 230 37 30 ARG HB2 H 1.627 0.02 2 231 37 30 ARG HB3 H 1.627 0.02 2 232 37 30 ARG HG2 H 2.151 0.02 2 233 37 30 ARG HG3 H 2.151 0.02 2 234 37 30 ARG CA C 60.826 5.00 1 235 37 30 ARG CB C 31.997 5.00 1 236 37 30 ARG CG C 27.608 5.00 1 237 37 30 ARG CD C 42.767 5.00 1 238 37 30 ARG N N 120.500 0.20 1 239 38 31 THR H H 8.621 0.02 1 240 38 31 THR HA H 4.224 0.02 1 241 38 31 THR HB H 3.794 0.02 1 242 38 31 THR HG2 H 1.257 0.02 1 243 38 31 THR CA C 68.761 5.00 1 244 38 31 THR CB C 66.850 5.00 1 245 38 31 THR CG2 C 21.200 5.00 1 246 38 31 THR N N 114.379 0.20 1 247 39 32 LYS H H 7.499 0.02 1 248 39 32 LYS HA H 4.223 0.02 1 249 39 32 LYS HB2 H 1.991 0.02 2 250 39 32 LYS HB3 H 1.991 0.02 2 251 39 32 LYS HG2 H 1.506 0.02 2 252 39 32 LYS HG3 H 1.506 0.02 2 253 39 32 LYS HD2 H 1.691 0.02 2 254 39 32 LYS HD3 H 1.691 0.02 2 255 39 32 LYS HE2 H 3.009 0.02 2 256 39 32 LYS HE3 H 3.009 0.02 2 257 39 32 LYS CA C 59.264 5.00 1 258 39 32 LYS CB C 32.003 5.00 1 259 39 32 LYS CD C 29.023 5.00 1 260 39 32 LYS CG C 24.506 5.00 1 261 39 32 LYS N N 123.995 0.20 1 262 40 33 VAL H H 8.553 0.02 1 263 40 33 VAL HA H 3.501 0.02 1 264 40 33 VAL HB H 2.171 0.02 1 265 40 33 VAL HG1 H 1.027 0.02 2 266 40 33 VAL HG2 H 0.860 0.02 2 267 40 33 VAL CA C 66.733 5.00 1 268 40 33 VAL CB C 31.320 5.00 1 269 40 33 VAL CG1 C 23.964 5.00 2 270 40 33 VAL N N 118.912 0.20 1 271 41 34 CYS H H 8.388 0.02 1 272 41 34 CYS HA H 3.932 0.02 1 273 41 34 CYS HB2 H 3.184 0.02 2 274 41 34 CYS HB3 H 2.997 0.02 2 275 41 34 CYS CA C 65.365 5.00 1 276 41 34 CYS CB C 25.920 5.00 1 277 41 34 CYS N N 116.608 0.20 1 278 42 35 ALA H H 7.844 0.02 1 279 42 35 ALA HA H 4.266 0.02 1 280 42 35 ALA HB H 1.564 0.02 1 281 42 35 ALA CA C 54.860 5.00 1 282 42 35 ALA CB C 18.223 5.00 1 283 42 35 ALA N N 121.216 0.20 1 284 43 36 MET H H 8.378 0.02 1 285 43 36 MET HA H 4.116 0.02 1 286 43 36 MET HB2 H 2.233 0.02 2 287 43 36 MET HB3 H 2.109 0.02 2 288 43 36 MET HG2 H 2.861 0.02 2 289 43 36 MET HG3 H 2.579 0.02 2 290 43 36 MET CA C 59.052 5.00 1 291 43 36 MET CB C 34.028 5.00 1 292 43 36 MET N N 117.555 0.20 1 293 44 37 LYS H H 8.068 0.02 1 294 44 37 LYS HA H 4.354 0.02 1 295 44 37 LYS HB2 H 2.013 0.02 2 296 44 37 LYS HB3 H 1.616 0.02 2 297 44 37 LYS HG2 H 1.376 0.02 2 298 44 37 LYS HG3 H 1.376 0.02 2 299 44 37 LYS HE2 H 2.857 0.02 2 300 44 37 LYS HE3 H 2.857 0.02 2 301 44 37 LYS CA C 55.116 5.00 1 302 44 37 LYS CB C 32.497 5.00 1 303 44 37 LYS CG C 24.398 5.00 1 304 44 37 LYS CD C 28.452 5.00 1 305 44 37 LYS N N 114.814 0.20 1 306 45 38 LYS H H 7.633 0.02 1 307 45 38 LYS HA H 3.974 0.02 1 308 45 38 LYS HB2 H 2.086 0.02 2 309 45 38 LYS HB3 H 1.863 0.02 2 310 45 38 LYS HG2 H 1.367 0.02 2 311 45 38 LYS HG3 H 1.367 0.02 2 312 45 38 LYS HD2 H 1.710 0.02 2 313 45 38 LYS HD3 H 1.710 0.02 2 314 45 38 LYS HE2 H 3.026 0.02 2 315 45 38 LYS HE3 H 3.026 0.02 2 316 45 38 LYS CA C 56.966 5.00 1 317 45 38 LYS CB C 28.754 5.00 1 318 45 38 LYS CG C 24.599 5.00 1 319 45 38 LYS CE C 42.197 5.00 1 320 45 38 LYS N N 118.534 0.20 1 321 46 39 LEU H H 8.464 0.02 1 322 46 39 LEU CA C 51.248 5.00 1 323 46 39 LEU N N 119.644 0.20 1 324 48 41 PRO HA H 4.634 0.02 1 325 48 41 PRO HB2 H 2.120 0.02 2 326 48 41 PRO HB3 H 2.295 0.02 2 327 48 41 PRO CA C 64.948 5.00 1 328 48 41 PRO CB C 31.877 5.00 1 329 48 41 PRO CG C 27.663 5.00 1 330 48 41 PRO CD C 51.017 5.00 1 331 49 42 ASP H H 8.757 0.02 1 332 49 42 ASP HA H 4.548 0.02 1 333 49 42 ASP HB2 H 2.723 0.02 2 334 49 42 ASP HB3 H 2.723 0.02 2 335 49 42 ASP CA C 56.103 5.00 1 336 49 42 ASP CB C 40.001 5.00 1 337 49 42 ASP N N 114.068 0.20 1 338 50 43 THR H H 7.248 0.02 1 339 50 43 THR HA H 4.587 0.02 1 340 50 43 THR HG2 H 1.118 0.02 1 341 50 43 THR CA C 60.473 5.00 1 342 50 43 THR CB C 69.108 5.00 1 343 50 43 THR CG2 C 21.086 5.00 1 344 50 43 THR N N 104.972 0.20 1 345 51 44 THR H H 7.099 0.02 1 346 51 44 THR HA H 5.008 0.02 1 347 51 44 THR HB H 3.759 0.02 1 348 51 44 THR HG2 H 1.068 0.02 1 349 51 44 THR CA C 62.480 5.00 1 350 51 44 THR CB C 70.512 5.00 1 351 51 44 THR CG2 C 21.934 5.00 1 352 51 44 THR N N 117.713 0.20 1 353 52 45 ARG H H 9.191 0.02 1 354 52 45 ARG HA H 4.704 0.02 1 355 52 45 ARG HB2 H 1.859 0.02 2 356 52 45 ARG HB3 H 1.686 0.02 2 357 52 45 ARG HD2 H 3.160 0.02 2 358 52 45 ARG HD3 H 3.160 0.02 2 359 52 45 ARG CA C 53.689 5.00 1 360 52 45 ARG CB C 34.058 5.00 1 361 52 45 ARG CG C 26.729 5.00 1 362 52 45 ARG CD C 42.927 5.00 1 363 52 45 ARG N N 125.497 0.20 1 364 53 46 LEU H H 8.768 0.02 1 365 53 46 LEU HA H 5.776 0.02 1 366 53 46 LEU HB2 H 1.504 0.02 2 367 53 46 LEU HB3 H 1.384 0.02 2 368 53 46 LEU HD1 H 0.852 0.02 2 369 53 46 LEU HD1 H 0.694 0.02 2 370 53 46 LEU HD1 H 0.852 0.02 2 371 53 46 LEU CA C 52.877 5.00 1 372 53 46 LEU CB C 46.610 5.00 1 373 53 46 LEU CD1 C 24.999 5.00 2 374 53 46 LEU CD2 C 24.999 5.00 2 375 53 46 LEU N N 119.114 0.20 1 376 54 47 THR H H 9.201 0.02 1 377 54 47 THR HA H 5.160 0.02 1 378 54 47 THR HB H 3.797 0.02 1 379 54 47 THR HG2 H 0.966 0.02 1 380 54 47 THR CA C 59.262 5.00 1 381 54 47 THR CB C 71.910 5.00 1 382 54 47 THR CG2 C 20.657 5.00 1 383 54 47 THR N N 111.738 0.20 1 384 55 48 TYR H H 8.180 0.02 1 385 55 48 TYR HA H 4.958 0.02 1 386 55 48 TYR HB2 H 2.825 0.02 2 387 55 48 TYR HB3 H 2.690 0.02 2 388 55 48 TYR CA C 55.903 5.00 1 389 55 48 TYR CB C 42.704 5.00 1 390 55 48 TYR N N 119.694 0.20 1 391 56 49 LYS H H 9.347 0.02 1 392 56 49 LYS HA H 3.611 0.02 1 393 56 49 LYS HB2 H 1.696 0.02 2 394 56 49 LYS HB3 H 1.444 0.02 2 395 56 49 LYS HE2 H 2.795 0.02 2 396 56 49 LYS HE3 H 2.795 0.02 2 397 56 49 LYS CA C 57.341 5.00 1 398 56 49 LYS CB C 29.698 5.00 1 399 56 49 LYS CG C 24.713 5.00 1 400 56 49 LYS CE C 41.994 5.00 1 401 56 49 LYS N N 127.379 0.20 1 402 57 50 GLY H H 8.835 0.02 1 403 57 50 GLY HA2 H 4.161 0.02 2 404 57 50 GLY HA3 H 3.491 0.02 2 405 57 50 GLY CA C 44.962 5.00 1 406 57 50 GLY N N 103.595 0.20 1 407 58 51 ARG H H 7.924 0.02 1 408 58 51 ARG HA H 4.506 0.02 1 409 58 51 ARG HB2 H 2.003 0.02 2 410 58 51 ARG HB3 H 2.003 0.02 2 411 58 51 ARG HG2 H 1.694 0.02 2 412 58 51 ARG HG3 H 1.694 0.02 2 413 58 51 ARG HD2 H 3.313 0.02 2 414 58 51 ARG HD3 H 3.179 0.02 2 415 58 51 ARG CA C 55.219 5.00 1 416 58 51 ARG CB C 32.156 5.00 1 417 58 51 ARG CG C 26.971 5.00 1 418 58 51 ARG CD C 43.700 5.00 1 419 58 51 ARG N N 122.348 0.20 1 420 59 52 ALA H H 8.541 0.02 1 421 59 52 ALA HA H 4.391 0.02 1 422 59 52 ALA HB H 1.381 0.02 1 423 59 52 ALA CA C 52.182 5.00 1 424 59 52 ALA CB C 18.341 5.00 1 425 59 52 ALA N N 125.908 0.20 1 426 60 53 LEU H H 8.158 0.02 1 427 60 53 LEU HA H 4.732 0.02 1 428 60 53 LEU HB2 H 1.661 0.02 2 429 60 53 LEU HB3 H 1.501 0.02 2 430 60 53 LEU HD1 H 0.970 0.02 2 431 60 53 LEU HD2 H 0.698 0.02 2 432 60 53 LEU CA C 53.619 5.00 1 433 60 53 LEU CB C 46.058 5.00 1 434 60 53 LEU CD1 C 25.370 5.00 2 435 60 53 LEU CD2 C 25.370 5.00 2 436 60 53 LEU N N 121.948 0.20 1 437 61 54 LYS H H 9.695 0.02 1 438 61 54 LYS HA H 4.675 0.02 1 439 61 54 LYS HB2 H 1.970 0.02 2 440 61 54 LYS HG2 H 1.544 0.02 2 441 61 54 LYS HG3 H 1.544 0.02 2 442 61 54 LYS HE2 H 2.953 0.02 2 443 61 54 LYS HE3 H 2.953 0.02 2 444 61 54 LYS CA C 54.737 5.00 1 445 61 54 LYS CB C 34.123 5.00 1 446 61 54 LYS N N 123.808 0.20 1 447 62 55 ASP H H 9.034 0.02 1 448 62 55 ASP HA H 4.345 0.02 1 449 62 55 ASP HB2 H 2.691 0.02 2 450 62 55 ASP HB3 H 2.691 0.02 2 451 62 55 ASP CA C 56.179 5.00 1 452 62 55 ASP CB C 40.660 5.00 1 453 62 55 ASP N N 121.113 0.20 1 454 63 56 THR H H 7.206 0.02 1 455 63 56 THR HA H 4.441 0.02 1 456 63 56 THR HB H 4.136 0.02 1 457 63 56 THR HG2 H 1.286 0.02 1 458 63 56 THR CA C 61.689 5.00 1 459 63 56 THR CB C 69.027 5.00 1 460 63 56 THR CG2 C 21.597 5.00 1 461 63 56 THR N N 103.993 0.20 1 462 64 57 GLU H H 7.526 0.02 1 463 64 57 GLU HA H 4.370 0.02 1 464 64 57 GLU HB2 H 2.279 0.02 2 465 64 57 GLU HB3 H 1.891 0.02 2 466 64 57 GLU CA C 57.504 5.00 1 467 64 57 GLU CB C 30.158 5.00 1 468 64 57 GLU CG C 38.609 5.00 1 469 64 57 GLU N N 121.940 0.20 1 470 65 58 THR H H 8.370 0.02 1 471 65 58 THR HA H 5.066 0.02 1 472 65 58 THR HB H 4.470 0.02 1 473 65 58 THR HG2 H 1.264 0.02 1 474 65 58 THR CA C 59.325 5.00 1 475 65 58 THR CB C 71.446 5.00 1 476 65 58 THR CG2 C 21.540 5.00 1 477 65 58 THR N N 110.685 0.20 1 478 66 59 LEU H H 8.630 0.02 1 479 66 59 LEU CB C 39.076 5.00 1 480 66 59 LEU N N 122.201 0.20 1 481 67 60 GLU HA H 4.297 0.02 1 482 67 60 GLU HB2 H 2.000 0.02 2 483 67 60 GLU HB3 H 1.894 0.02 2 484 67 60 GLU HG2 H 2.207 0.02 2 485 67 60 GLU HG3 H 2.207 0.02 2 486 67 60 GLU CA C 58.621 5.00 1 487 67 60 GLU CB C 29.148 5.00 1 488 67 60 GLU CG C 35.156 5.00 1 489 68 61 SER H H 8.150 0.02 1 490 68 61 SER HA H 4.215 0.02 1 491 68 61 SER HB2 H 4.035 0.02 2 492 68 61 SER HB3 H 4.035 0.02 2 493 68 61 SER CA C 61.236 5.00 1 494 68 61 SER CB C 62.747 5.00 1 495 68 61 SER N N 118.837 0.20 1 496 69 62 LEU H H 7.414 0.02 1 497 69 62 LEU HA H 4.324 0.02 1 498 69 62 LEU HB2 H 1.891 0.02 2 499 69 62 LEU HB3 H 1.470 0.02 2 500 69 62 LEU HD1 H 0.907 0.02 2 501 69 62 LEU HD2 H 0.665 0.02 2 502 69 62 LEU CA C 55.007 5.00 1 503 69 62 LEU CB C 44.260 5.00 1 504 69 62 LEU CG C 25.911 5.00 1 505 69 62 LEU N N 121.146 0.20 1 506 70 63 GLY H H 7.816 0.02 1 507 70 63 GLY HA2 H 4.073 0.02 2 508 70 63 GLY HA3 H 3.888 0.02 2 509 70 63 GLY CA C 45.944 5.00 1 510 70 63 GLY N N 106.967 0.20 1 511 71 64 VAL H H 7.034 0.02 1 512 71 64 VAL HA H 3.873 0.02 1 513 71 64 VAL HB H 1.594 0.02 1 514 71 64 VAL HG1 H 0.902 0.02 2 515 71 64 VAL HG2 H 0.680 0.02 2 516 71 64 VAL CA C 63.074 5.00 1 517 71 64 VAL CB C 31.801 5.00 1 518 71 64 VAL CG1 C 22.231 5.00 2 519 71 64 VAL N N 119.365 0.20 1 520 72 65 ALA H H 8.594 0.02 1 521 72 65 ALA HA H 4.703 0.02 1 522 72 65 ALA HB H 1.412 0.02 1 523 72 65 ALA CA C 49.827 5.00 1 524 72 65 ALA CB C 22.622 5.00 1 525 72 65 ALA N N 130.355 0.20 1 526 73 66 ASP H H 8.345 0.02 1 527 73 66 ASP HA H 4.413 0.02 1 528 73 66 ASP HB2 H 2.663 0.02 1 529 73 66 ASP HB3 H 2.663 0.02 1 530 73 66 ASP CA C 56.113 5.00 1 531 73 66 ASP CB C 42.038 5.00 1 532 73 66 ASP N N 117.729 0.20 1 533 74 67 GLY H H 9.551 0.02 1 534 74 67 GLY HA2 H 4.373 0.02 2 535 74 67 GLY HA3 H 3.599 0.02 2 536 74 67 GLY CA C 44.919 5.00 1 537 74 67 GLY N N 115.397 0.20 1 538 75 68 ASP H H 8.188 0.02 1 539 75 68 ASP HA H 4.722 0.02 1 540 75 68 ASP HB2 H 3.239 0.02 2 541 75 68 ASP HB3 H 2.821 0.02 2 542 75 68 ASP CA C 55.163 5.00 1 543 75 68 ASP CB C 42.864 5.00 1 544 75 68 ASP N N 121.472 0.20 1 545 76 69 LYS H H 8.275 0.02 1 546 76 69 LYS HA H 5.596 0.02 1 547 76 69 LYS HB2 H 1.722 0.02 2 548 76 69 LYS HB3 H 1.722 0.02 2 549 76 69 LYS HG2 H 1.508 0.02 2 550 76 69 LYS HG3 H 1.345 0.02 2 551 76 69 LYS HE2 H 2.946 0.02 2 552 76 69 LYS HE3 H 2.946 0.02 2 553 76 69 LYS CA C 54.551 5.00 1 554 76 69 LYS CB C 35.494 5.00 1 555 76 69 LYS CG C 24.648 5.00 1 556 76 69 LYS CD C 29.396 5.00 1 557 76 69 LYS CE C 41.577 5.00 1 558 76 69 LYS N N 115.622 0.20 1 559 77 70 PHE H H 9.409 0.02 1 560 77 70 PHE HA H 5.370 0.02 1 561 77 70 PHE HB2 H 3.017 0.02 2 562 77 70 PHE HB3 H 3.017 0.02 2 563 77 70 PHE CA C 55.184 5.00 1 564 77 70 PHE CB C 42.260 5.00 1 565 77 70 PHE N N 122.784 0.20 1 566 78 71 VAL H H 8.598 0.02 1 567 78 71 VAL HA H 4.842 0.02 1 568 78 71 VAL HB H 2.137 0.02 1 569 78 71 VAL HG1 H 0.897 0.02 2 570 78 71 VAL HG2 H 0.897 0.02 2 571 78 71 VAL CA C 61.336 5.00 1 572 78 71 VAL CB C 32.072 5.00 1 573 78 71 VAL CG1 C 21.184 5.00 2 574 78 71 VAL N N 122.474 0.20 1 575 79 72 LEU H H 8.432 0.02 1 576 79 72 LEU HA H 4.937 0.02 1 577 79 72 LEU HB2 H 1.604 0.02 1 578 79 72 LEU HB3 H 1.097 0.02 1 579 79 72 LEU HD1 H 0.701 0.02 2 580 79 72 LEU HD2 H 0.701 0.02 2 581 79 72 LEU CA C 53.788 5.00 1 582 79 72 LEU CB C 45.032 5.00 1 583 79 72 LEU CD1 C 25.213 5.00 2 584 79 72 LEU CD2 C 25.213 5.00 2 585 79 72 LEU N N 128.361 0.20 1 586 80 73 ILE H H 9.228 0.02 1 587 80 73 ILE HA H 4.179 0.02 1 588 80 73 ILE HB H 1.700 0.02 1 589 80 73 ILE HG12 H 1.429 0.02 1 590 80 73 ILE HG2 H 0.881 0.02 1 591 80 73 ILE CA C 60.278 5.00 1 592 80 73 ILE CB C 40.469 5.00 1 593 80 73 ILE CG2 C 17.358 5.00 1 594 80 73 ILE CD1 C 13.126 5.00 1 595 80 73 ILE N N 129.558 0.20 1 596 81 74 THR H H 8.511 0.02 1 597 81 74 THR HA H 5.017 0.02 1 598 81 74 THR HB H 4.184 0.02 1 599 81 74 THR HG2 H 1.171 0.02 1 600 81 74 THR CA C 59.923 5.00 1 601 81 74 THR CB C 70.332 5.00 1 602 81 74 THR CG2 C 21.179 5.00 1 603 81 74 THR N N 118.269 0.20 1 604 82 75 ARG H H 8.319 0.02 1 605 82 75 ARG HA H 4.474 0.02 1 606 82 75 ARG HB2 H 1.801 0.02 2 607 82 75 ARG HB3 H 1.801 0.02 2 608 82 75 ARG HG2 H 1.613 0.02 2 609 82 75 ARG HG3 H 1.613 0.02 2 610 82 75 ARG HD2 H 3.179 0.02 2 611 82 75 ARG HD3 H 3.179 0.02 2 612 82 75 ARG CA C 55.763 5.00 1 613 82 75 ARG CB C 31.216 5.00 1 614 82 75 ARG CG C 26.899 5.00 1 615 82 75 ARG CD C 43.269 5.00 1 616 82 75 ARG N N 123.173 0.20 1 617 83 76 THR H H 8.497 0.02 1 618 83 76 THR HA H 4.396 0.02 1 619 83 76 THR HB H 5.252 0.02 1 620 83 76 THR HG2 H 1.207 0.02 1 621 83 76 THR CA C 61.720 5.00 1 622 83 76 THR CB C 69.847 5.00 1 623 83 76 THR CG2 C 21.115 5.00 1 624 83 76 THR N N 117.798 0.20 1 625 84 77 VAL H H 8.394 0.02 1 626 84 77 VAL HA H 4.167 0.02 1 627 84 77 VAL HB H 2.086 0.02 1 628 84 77 VAL HG1 H 0.947 0.02 2 629 84 77 VAL HG2 H 0.947 0.02 2 630 84 77 VAL CA C 62.272 5.00 1 631 84 77 VAL CB C 32.797 5.00 1 632 84 77 VAL CG1 C 20.972 5.00 2 633 84 77 VAL CG2 C 20.972 5.00 2 634 84 77 VAL N N 123.015 0.20 1 635 85 78 GLY H H 8.613 0.02 1 636 85 78 GLY HA2 H 4.297 0.02 2 637 85 78 GLY CA C 45.166 5.00 1 638 85 78 GLY N N 112.949 0.20 1 639 86 79 GLY H H 8.494 0.02 1 640 86 79 GLY HA2 H 4.011 0.02 2 641 86 79 GLY HA3 H 4.011 0.02 2 642 86 79 GLY CA C 45.238 5.00 1 643 86 79 GLY N N 108.268 0.20 1 644 87 80 CYS H H 8.482 0.02 1 645 87 80 CYS HA H 4.559 0.02 1 646 87 80 CYS HB2 H 2.965 0.02 2 647 87 80 CYS HB3 H 2.965 0.02 2 648 87 80 CYS CA C 58.491 5.00 1 649 87 80 CYS CB C 28.229 5.00 1 650 87 80 CYS N N 118.687 0.20 1 651 88 81 GLY H H 8.594 0.02 1 652 88 81 GLY HA2 H 3.933 0.02 2 653 88 81 GLY HA3 H 3.933 0.02 2 654 88 81 GLY CA C 45.092 5.00 1 655 88 81 GLY N N 111.528 0.20 1 656 89 82 GLU H H 7.974 0.02 1 657 89 82 GLU CA C 54.258 5.00 1 658 89 82 GLU CB C 30.604 5.00 1 659 89 82 GLU N N 119.482 0.20 1 660 90 83 PRO HA H 4.439 0.02 1 661 90 83 PRO HB2 H 2.282 0.02 2 662 90 83 PRO HB3 H 2.282 0.02 2 663 90 83 PRO HG3 H 1.828 0.02 2 664 90 83 PRO HD2 H 3.794 0.02 2 665 90 83 PRO HD3 H 3.677 0.02 2 666 90 83 PRO CA C 62.733 5.00 1 667 90 83 PRO CB C 31.958 5.00 1 668 90 83 PRO CG C 27.189 5.00 1 669 90 83 PRO CD C 50.192 5.00 1 670 91 84 ILE H H 8.298 0.02 1 671 91 84 ILE HA H 4.072 0.02 1 672 91 84 ILE HB H 1.792 0.02 1 673 91 84 ILE CA C 61.101 5.00 1 674 91 84 ILE CB C 38.380 5.00 1 675 91 84 ILE CG2 C 16.997 5.00 1 676 91 84 ILE CD1 C 12.049 5.00 1 677 91 84 ILE N N 121.704 0.20 1 678 92 85 ARG H H 8.492 0.02 1 679 92 85 ARG HA H 4.368 0.02 1 680 92 85 ARG HB2 H 1.780 0.02 2 681 92 85 ARG HB3 H 1.780 0.02 2 682 92 85 ARG CA C 55.676 5.00 1 683 92 85 ARG CB C 30.855 5.00 1 684 92 85 ARG CG C 26.894 5.00 1 685 92 85 ARG CD C 43.126 5.00 1 686 92 85 ARG N N 126.325 0.20 1 687 93 86 ARG H H 8.496 0.02 1 688 93 86 ARG HA H 4.330 0.02 1 689 93 86 ARG CA C 55.738 5.00 1 690 93 86 ARG CB C 30.972 5.00 1 691 93 86 ARG CG C 26.839 5.00 1 692 93 86 ARG CD C 43.141 5.00 1 693 93 86 ARG N N 123.839 0.20 1 694 94 87 ALA H H 8.479 0.02 1 695 94 87 ALA HA H 4.304 0.02 1 696 94 87 ALA CA C 52.150 5.00 1 697 94 87 ALA CB C 19.168 5.00 1 698 94 87 ALA N N 126.719 0.20 1 699 95 88 ALA H H 8.008 0.02 1 700 95 88 ALA CA C 53.841 5.00 1 701 95 88 ALA CB C 19.842 5.00 1 702 95 88 ALA N N 129.249 0.20 1 stop_ save_