data_27643 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of the WH domain of human ORC2 ; _BMRB_accession_number 27643 _BMRB_flat_file_name bmr27643.str _Entry_type original _Submission_date 2018-10-09 _Accession_date 2018-10-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts of the WH domain of human ORC2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Jiahai . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 595 "13C chemical shifts" 434 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-27 update BMRB 'update entry citation' 2018-11-08 original author 'original release' stop_ _Original_release_date 2018-10-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insight into the unique dsDNA binding topology of the human ORC2 wing helix domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30963726 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Jiahai . . 2 Guo Qiong . . 3 Gao Jun . . 4 Xu Chao . . 5 Zhang Beibei . . 6 Li Mingwei . . 7 She Jiaqi . . 8 Shi Yunyu . . 9 Zhang Zhiyong . . 10 Ruan Ke . . 11 Wu Jihui . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 286 _Journal_issue 14 _Journal_ISSN 1742-4658 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2726 _Page_last 2736 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WH DOmain of ORC2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WH DOmain of ORC2' $WH_Domain_of_Human_ORC2 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_WH_Domain_of_Human_ORC2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WH_Domain_of_Human_ORC2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; SLPLSSLTHVLRSLTPNARG IFRLLIKYQLDNQDNPSYIG LSFQDFYQQCREAFLVNSDL TLRAQLTEFRDHKLIRTKKG TDGVEYLLIPVDNGTLTDFL EKEEEEA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 PRO 4 LEU 5 SER 6 SER 7 LEU 8 THR 9 HIS 10 VAL 11 LEU 12 ARG 13 SER 14 LEU 15 THR 16 PRO 17 ASN 18 ALA 19 ARG 20 GLY 21 ILE 22 PHE 23 ARG 24 LEU 25 LEU 26 ILE 27 LYS 28 TYR 29 GLN 30 LEU 31 ASP 32 ASN 33 GLN 34 ASP 35 ASN 36 PRO 37 SER 38 TYR 39 ILE 40 GLY 41 LEU 42 SER 43 PHE 44 GLN 45 ASP 46 PHE 47 TYR 48 GLN 49 GLN 50 CYS 51 ARG 52 GLU 53 ALA 54 PHE 55 LEU 56 VAL 57 ASN 58 SER 59 ASP 60 LEU 61 THR 62 LEU 63 ARG 64 ALA 65 GLN 66 LEU 67 THR 68 GLU 69 PHE 70 ARG 71 ASP 72 HIS 73 LYS 74 LEU 75 ILE 76 ARG 77 THR 78 LYS 79 LYS 80 GLY 81 THR 82 ASP 83 GLY 84 VAL 85 GLU 86 TYR 87 LEU 88 LEU 89 ILE 90 PRO 91 VAL 92 ASP 93 ASN 94 GLY 95 THR 96 LEU 97 THR 98 ASP 99 PHE 100 LEU 101 GLU 102 LYS 103 GLU 104 GLU 105 GLU 106 GLU 107 ALA 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 $WH_Domain_of_Human_ORC2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $WH_Domain_of_Human_ORC2 'recombinant technology' . Escherichia coli . peT28-MHL 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 $WH_Domain_of_Human_ORC2 0.8 mM '[U-99% 13C; U-99% 15N]' 'phosphate sodium' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 water H 1 protons ppm 4.680 internal direct . . . 1.000000000 '[15N] ammonium chloride' N 15 nitrogen ppm 0.00 external 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 HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'WH DOmain of ORC2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER H H 7.946 0 . 2 1 1 SER HA H 4.571 0 . 3 1 1 SER HB2 H 3.859 0 . 4 1 1 SER HB3 H 4.571 0 . 5 1 1 SER C C 174.253 0 . 6 1 1 SER CA C 57.71 0 . 7 1 1 SER CB C 63.696 0 . 8 1 1 SER N N 122.224 0.01 . 9 2 2 LEU H H 8.377 0 . 10 2 2 LEU CA C 53.656 0 . 11 2 2 LEU CB C 42.566 0 . 12 2 2 LEU N N 127.106 0 . 13 3 3 PRO HA H 4.554 0 . 14 3 3 PRO HB2 H 2.037 0 . 15 3 3 PRO HB3 H 2.405 0 . 16 3 3 PRO HG2 H 2.045 0.01 . 17 3 3 PRO HG3 H 2.409 0.01 . 18 3 3 PRO HD2 H 3.673 0 . 19 3 3 PRO HD3 H 3.944 0 . 20 3 3 PRO C C 177.379 0 . 21 3 3 PRO CA C 62.591 0 . 22 3 3 PRO CB C 31.947 0 . 23 3 3 PRO CG C 27.335 0 . 24 3 3 PRO CD C 50.474 0 . 25 4 4 LEU H H 8.78 0 . 26 4 4 LEU HA H 3.976 0 . 27 4 4 LEU HB2 H 0.983 0.01 . 28 4 4 LEU HB3 H 1.09 0 . 29 4 4 LEU HG H 1.087 0.01 . 30 4 4 LEU HD1 H 0.985 0.01 . 31 4 4 LEU HD2 H 0.986 0.01 . 32 4 4 LEU C C 178.802 0 . 33 4 4 LEU CA C 57.896 0 . 34 4 4 LEU CB C 41.16 0 . 35 4 4 LEU N N 123.383 0 . 36 5 5 SER H H 8.739 0 . 37 5 5 SER HA H 4.208 0.01 . 38 5 5 SER HB2 H 3.913 0.01 . 39 5 5 SER HB3 H 4.209 0.01 . 40 5 5 SER C C 175.181 0.01 . 41 5 5 SER CA C 60.636 0 . 42 5 5 SER CB C 61.804 0 . 43 5 5 SER N N 115.068 0 . 44 6 6 SER H H 7.507 0.01 . 45 6 6 SER HA H 4.431 0.01 . 46 6 6 SER HB2 H 4.013 0.01 . 47 6 6 SER HB3 H 4.431 0.01 . 48 6 6 SER C C 175.313 0 . 49 6 6 SER CA C 60.9 0 . 50 6 6 SER CB C 62.699 0.01 . 51 6 6 SER N N 119.265 0 . 52 7 7 LEU H H 8.156 0.01 . 53 7 7 LEU HA H 3.825 0 . 54 7 7 LEU HB2 H 1.403 0 . 55 7 7 LEU HB3 H 1.706 0 . 56 7 7 LEU HG H 1.404 0.01 . 57 7 7 LEU HD1 H 0.572 0 . 58 7 7 LEU HD2 H 1.158 0 . 59 7 7 LEU C C 177.623 0 . 60 7 7 LEU CA C 58.063 0 . 61 7 7 LEU CB C 41.833 0 . 62 7 7 LEU CG C 25.897 0 . 63 7 7 LEU CD1 C 23.825 0 . 64 7 7 LEU CD2 C 25.897 0.01 . 65 7 7 LEU N N 123.735 0 . 66 8 8 THR H H 8.457 0 . 67 8 8 THR HA H 3.821 0.01 . 68 8 8 THR HB H 3.821 0.01 . 69 8 8 THR HG2 H 1.276 0 . 70 8 8 THR C C 175.939 0 . 71 8 8 THR CA C 66.818 0 . 72 8 8 THR CB C 68.374 0.01 . 73 8 8 THR CG2 C 21.206 0 . 74 8 8 THR N N 113.257 0 . 75 9 9 HIS H H 7.759 0 . 76 9 9 HIS HA H 4.2 0.01 . 77 9 9 HIS HB2 H 3.058 0.01 . 78 9 9 HIS HB3 H 3.253 0.01 . 79 9 9 HIS C C 177.887 0.01 . 80 9 9 HIS CA C 59.774 0 . 81 9 9 HIS CB C 29.898 0 . 82 9 9 HIS N N 120.634 0 . 83 10 10 VAL H H 8.024 0 . 84 10 10 VAL HA H 3.518 0 . 85 10 10 VAL HB H 1.942 0 . 86 10 10 VAL HG1 H 0.583 0 . 87 10 10 VAL HG2 H 1.008 0 . 88 10 10 VAL C C 179.257 0 . 89 10 10 VAL CA C 65.694 0 . 90 10 10 VAL CB C 31.058 0 . 91 10 10 VAL CG1 C 21.031 0 . 92 10 10 VAL CG2 C 21.675 0 . 93 10 10 VAL N N 118.95 0 . 94 11 11 LEU H H 8.123 0 . 95 11 11 LEU HA H 3.724 0 . 96 11 11 LEU HB2 H 1.26 0 . 97 11 11 LEU HB3 H 1.83 0 . 98 11 11 LEU HG H 1.43 0 . 99 11 11 LEU HD1 H 0.2 0 . 100 11 11 LEU HD2 H 0.309 0.01 . 101 11 11 LEU C C 179.754 0 . 102 11 11 LEU CA C 57.59 0 . 103 11 11 LEU CB C 40.251 0 . 104 11 11 LEU CG C 26.305 0.01 . 105 11 11 LEU CD1 C 22.618 0.01 . 106 11 11 LEU CD2 C 25.313 0.01 . 107 11 11 LEU N N 121.127 0 . 108 12 12 ARG H H 8.147 0 . 109 12 12 ARG HA H 4.019 0 . 110 12 12 ARG HB2 H 1.887 0 . 111 12 12 ARG HB3 H 1.887 0 . 112 12 12 ARG HG2 H 1.71 0 . 113 12 12 ARG HG3 H 1.71 0.01 . 114 12 12 ARG HD2 H 3.121 0 . 115 12 12 ARG HD3 H 3.121 0 . 116 12 12 ARG C C 176.546 0 . 117 12 12 ARG CA C 58.562 0 . 118 12 12 ARG CB C 29.607 0 . 119 12 12 ARG CG C 27.09 0 . 120 12 12 ARG CD C 43.184 0 . 121 12 12 ARG N N 118.374 0 . 122 13 13 SER H H 7.423 0 . 123 13 13 SER HA H 4.429 0 . 124 13 13 SER HB2 H 3.815 0 . 125 13 13 SER HB3 H 3.985 0 . 126 13 13 SER C C 173.891 0 . 127 13 13 SER CA C 59.029 0 . 128 13 13 SER CB C 63.913 0 . 129 13 13 SER N N 113.994 0 . 130 14 14 LEU H H 7.107 0 . 131 14 14 LEU HA H 4.636 0 . 132 14 14 LEU HB2 H 1.747 0.01 . 133 14 14 LEU HB3 H 1.746 0.01 . 134 14 14 LEU HG H 1.839 0.01 . 135 14 14 LEU HD1 H 0.562 0 . 136 14 14 LEU HD2 H 0.642 0 . 137 14 14 LEU C C 176.24 0 . 138 14 14 LEU CA C 53.29 0 . 139 14 14 LEU CB C 41.259 0 . 140 14 14 LEU CG C 25.434 0 . 141 14 14 LEU CD1 C 20.488 0 . 142 14 14 LEU CD2 C 25.448 0.01 . 143 14 14 LEU N N 122.465 0 . 144 15 15 THR H H 8.069 0 . 145 15 15 THR CA C 60.387 0 . 146 15 15 THR CB C 68.788 0 . 147 15 15 THR N N 111.139 0 . 148 16 16 PRO HA H 4.202 0 . 149 16 16 PRO HB2 H 2.018 0.01 . 150 16 16 PRO HB3 H 2.442 0.01 . 151 16 16 PRO HG2 H 2.018 0 . 152 16 16 PRO HG3 H 2.442 0.01 . 153 16 16 PRO HD2 H 4.206 0.01 . 154 16 16 PRO HD3 H 4.206 0.01 . 155 16 16 PRO C C 180.151 0 . 156 16 16 PRO CA C 65.92 0 . 157 16 16 PRO CB C 31.263 0 . 158 16 16 PRO CG C 27.702 0 . 159 16 16 PRO CD C 50.049 0 . 160 17 17 ASN H H 8.597 0 . 161 17 17 ASN HA H 3.682 0 . 162 17 17 ASN HB2 H 1.738 0 . 163 17 17 ASN HB3 H 2.345 0 . 164 17 17 ASN HD21 H 7.611 0.01 . 165 17 17 ASN HD22 H 7.895 0 . 166 17 17 ASN C C 177.626 0.01 . 167 17 17 ASN CA C 56.664 0 . 168 17 17 ASN CB C 38.544 0 . 169 17 17 ASN N N 117.598 0 . 170 17 17 ASN ND2 N 112.186 0 . 171 18 18 ALA H H 7.889 0 . 172 18 18 ALA HA H 3.92 0 . 173 18 18 ALA HB H 1.691 0 . 174 18 18 ALA C C 180.455 0 . 175 18 18 ALA CA C 55.874 0 . 176 18 18 ALA CB C 19.176 0 . 177 18 18 ALA N N 123.108 0 . 178 19 19 ARG H H 8.393 0 . 179 19 19 ARG HA H 3.99 0 . 180 19 19 ARG HB2 H 1.957 0 . 181 19 19 ARG HB3 H 2.117 0 . 182 19 19 ARG HG2 H 1.519 0 . 183 19 19 ARG HG3 H 1.879 0 . 184 19 19 ARG HD2 H 3.221 0.01 . 185 19 19 ARG HD3 H 3.221 0.01 . 186 19 19 ARG C C 178.849 0 . 187 19 19 ARG CA C 60.489 0 . 188 19 19 ARG CB C 30.546 0 . 189 19 19 ARG CG C 29.069 0 . 190 19 19 ARG CD C 43.4 0 . 191 19 19 ARG N N 117.162 0 . 192 20 20 GLY H H 8.453 0 . 193 20 20 GLY HA2 H 3.85 0.01 . 194 20 20 GLY HA3 H 3.917 0 . 195 20 20 GLY C C 176.528 0 . 196 20 20 GLY CA C 47.208 0 . 197 20 20 GLY N N 108.683 0 . 198 21 21 ILE H H 8.388 0 . 199 21 21 ILE HA H 3.75 0 . 200 21 21 ILE HB H 2.221 0 . 201 21 21 ILE HG12 H 1.148 0 . 202 21 21 ILE HG13 H 2.081 0 . 203 21 21 ILE HG2 H 0.724 0.01 . 204 21 21 ILE HD1 H 0.724 0.01 . 205 21 21 ILE C C 177.19 0 . 206 21 21 ILE CA C 65.678 0 . 207 21 21 ILE CB C 38.986 0 . 208 21 21 ILE CG1 C 30.697 0 . 209 21 21 ILE CG2 C 18.158 0 . 210 21 21 ILE CD1 C 18.158 0.01 . 211 21 21 ILE N N 124.694 0 . 212 22 22 PHE H H 8.688 0 . 213 22 22 PHE HA H 3.917 0 . 214 22 22 PHE HB2 H 2.877 0 . 215 22 22 PHE HB3 H 3.037 0 . 216 22 22 PHE C C 177.383 0 . 217 22 22 PHE CA C 62.464 0 . 218 22 22 PHE CB C 38.815 0 . 219 22 22 PHE N N 121.09 0 . 220 23 23 ARG H H 8.672 0 . 221 23 23 ARG HA H 3.782 0 . 222 23 23 ARG HB2 H 2.094 0.01 . 223 23 23 ARG HB3 H 2.093 0 . 224 23 23 ARG HG2 H 1.594 0 . 225 23 23 ARG HG3 H 1.977 0.01 . 226 23 23 ARG HD2 H 3.294 0 . 227 23 23 ARG HD3 H 3.781 0.01 . 228 23 23 ARG C C 178.004 0 . 229 23 23 ARG CA C 60.053 0 . 230 23 23 ARG CB C 29.839 0 . 231 23 23 ARG CG C 29.56 0 . 232 23 23 ARG CD C 42.878 0 . 233 23 23 ARG N N 116.877 0 . 234 24 24 LEU H H 7.533 0 . 235 24 24 LEU HA H 4.12 0 . 236 24 24 LEU HB2 H 1.876 0 . 237 24 24 LEU HB3 H 1.994 0 . 238 24 24 LEU HG H 1.88 0.01 . 239 24 24 LEU HD1 H 0.886 0 . 240 24 24 LEU HD2 H 0.886 0.01 . 241 24 24 LEU C C 179.401 0 . 242 24 24 LEU CA C 58.169 0 . 243 24 24 LEU CB C 41.687 0 . 244 24 24 LEU CG C 25.817 0 . 245 24 24 LEU CD1 C 23.772 0 . 246 24 24 LEU CD2 C 23.772 0.01 . 247 24 24 LEU N N 120.2 0 . 248 25 25 LEU H H 7.386 0 . 249 25 25 LEU HA H 3.881 0 . 250 25 25 LEU HB2 H 1.562 0.01 . 251 25 25 LEU HB3 H 1.563 0 . 252 25 25 LEU HG H 1.187 0.01 . 253 25 25 LEU HD1 H 0.309 0.01 . 254 25 25 LEU HD2 H 1.188 0.01 . 255 25 25 LEU C C 177.68 0 . 256 25 25 LEU CA C 57.489 0 . 257 25 25 LEU CB C 40.335 0 . 258 25 25 LEU CG C 25.537 0.01 . 259 25 25 LEU CD1 C 25.458 0.01 . 260 25 25 LEU CD2 C 25.533 0.01 . 261 25 25 LEU N N 122.543 0 . 262 26 26 ILE H H 8.165 0 . 263 26 26 ILE HA H 3.026 0 . 264 26 26 ILE HB H 1.853 0 . 265 26 26 ILE HG12 H 0.349 0.01 . 266 26 26 ILE HG13 H 1.222 0 . 267 26 26 ILE HG2 H 0.824 0.01 . 268 26 26 ILE HD1 H 0.273 0.01 . 269 26 26 ILE C C 177.138 0 . 270 26 26 ILE CA C 66.206 0 . 271 26 26 ILE CB C 37.683 0 . 272 26 26 ILE CG1 C 27.722 0 . 273 26 26 ILE CG2 C 19.061 0 . 274 26 26 ILE CD1 C 14.837 0 . 275 26 26 ILE N N 118.354 0 . 276 27 27 LYS H H 7.968 0 . 277 27 27 LYS HA H 3.712 0 . 278 27 27 LYS HB2 H 1.836 0 . 279 27 27 LYS HB3 H 1.839 0.01 . 280 27 27 LYS HG2 H 1.373 0 . 281 27 27 LYS HG3 H 1.57 0.01 . 282 27 27 LYS HD2 H 1.57 0.01 . 283 27 27 LYS HD3 H 1.689 0.01 . 284 27 27 LYS HE2 H 2.944 0.01 . 285 27 27 LYS HE3 H 2.944 0.01 . 286 27 27 LYS C C 177.865 0 . 287 27 27 LYS CA C 59.684 0 . 288 27 27 LYS CB C 31.802 0 . 289 27 27 LYS CG C 25.022 0 . 290 27 27 LYS CD C 28.786 0 . 291 27 27 LYS CE C 41.706 0 . 292 27 27 LYS N N 117.673 0 . 293 28 28 TYR H H 7.641 0 . 294 28 28 TYR HA H 4.022 0 . 295 28 28 TYR HB2 H 3.008 0 . 296 28 28 TYR HB3 H 3.259 0 . 297 28 28 TYR C C 178.21 0 . 298 28 28 TYR CA C 62.352 0 . 299 28 28 TYR CB C 38.406 0 . 300 28 28 TYR N N 119.261 0 . 301 29 29 GLN H H 8.547 0 . 302 29 29 GLN HA H 3.702 0 . 303 29 29 GLN HB2 H 2.22 0 . 304 29 29 GLN HB3 H 3.703 0.01 . 305 29 29 GLN HG2 H 2.22 0 . 306 29 29 GLN HG3 H 2.218 0.01 . 307 29 29 GLN HE21 H 7.583 0.01 . 308 29 29 GLN HE22 H 7.92 0.01 . 309 29 29 GLN C C 179.728 0 . 310 29 29 GLN CA C 60.787 0 . 311 29 29 GLN CB C 28.377 0 . 312 29 29 GLN CG C 34.217 0 . 313 29 29 GLN N N 121.845 0 . 314 29 29 GLN NE2 N 119.553 0.01 . 315 30 30 LEU H H 8.926 0 . 316 30 30 LEU HA H 3.918 0 . 317 30 30 LEU HB2 H 1.322 0 . 318 30 30 LEU HB3 H 1.827 0 . 319 30 30 LEU HG H 1.328 0.01 . 320 30 30 LEU HD1 H 0.748 0 . 321 30 30 LEU HD2 H 0.748 0.01 . 322 30 30 LEU C C 180.599 0 . 323 30 30 LEU CA C 57.312 0 . 324 30 30 LEU CB C 40.54 0 . 325 30 30 LEU CG C 25.89 0 . 326 30 30 LEU CD1 C 21.688 0 . 327 30 30 LEU CD2 C 25.892 0.01 . 328 30 30 LEU N N 119.589 0 . 329 31 31 ASP H H 8.188 0 . 330 31 31 ASP HA H 4.408 0 . 331 31 31 ASP HB2 H 2.406 0 . 332 31 31 ASP HB3 H 2.627 0 . 333 31 31 ASP C C 176.985 0 . 334 31 31 ASP CA C 56.138 0 . 335 31 31 ASP CB C 39.911 0 . 336 31 31 ASP N N 121.286 0 . 337 32 32 ASN H H 7.075 0 . 338 32 32 ASN HA H 4.718 0 . 339 32 32 ASN HB2 H 2.517 0 . 340 32 32 ASN HB3 H 2.741 0 . 341 32 32 ASN HD21 H 7.429 0 . 342 32 32 ASN HD22 H 7.492 0 . 343 32 32 ASN C C 174.97 0 . 344 32 32 ASN CA C 53.498 0 . 345 32 32 ASN CB C 40.283 0 . 346 32 32 ASN N N 116.608 0 . 347 32 32 ASN ND2 N 119.846 0 . 348 33 33 GLN H H 7.435 0 . 349 33 33 GLN HA H 4.02 0 . 350 33 33 GLN HB2 H 1.942 0 . 351 33 33 GLN HB3 H 1.942 0.01 . 352 33 33 GLN HG2 H 2.091 0 . 353 33 33 GLN HG3 H 2.419 0 . 354 33 33 GLN HE21 H 7.638 0.01 . 355 33 33 GLN HE22 H 8.393 0 . 356 33 33 GLN C C 175.207 0 . 357 33 33 GLN CA C 58.121 0 . 358 33 33 GLN CB C 28.697 0 . 359 33 33 GLN CG C 32.736 0 . 360 33 33 GLN N N 119.707 0 . 361 33 33 GLN NE2 N 113.26 0 . 362 34 34 ASP H H 8.395 0 . 363 34 34 ASP HA H 4.61 0.01 . 364 34 34 ASP HB2 H 1.464 0 . 365 34 34 ASP HB3 H 2.335 0.01 . 366 34 34 ASP C C 175.026 0 . 367 34 34 ASP CA C 53.502 0 . 368 34 34 ASP CB C 40.216 0 . 369 34 34 ASP N N 119.063 0 . 370 35 35 ASN H H 7.436 0 . 371 35 35 ASN HA H 4.087 0.01 . 372 35 35 ASN HB2 H 1.396 0.01 . 373 35 35 ASN HB3 H 1.779 0.01 . 374 35 35 ASN HD21 H 8.067 0.01 . 375 35 35 ASN HD22 H 8.067 0.01 . 376 35 35 ASN CA C 49.585 0 . 377 35 35 ASN N N 119.647 0 . 378 35 35 ASN ND2 N 114.186 0.01 . 379 36 36 PRO HA H 4.463 0 . 380 36 36 PRO HB2 H 2.031 0 . 381 36 36 PRO HB3 H 2.351 0 . 382 36 36 PRO HG2 H 2.035 0.01 . 383 36 36 PRO HG3 H 2.356 0.01 . 384 36 36 PRO HD2 H 3.972 0 . 385 36 36 PRO HD3 H 4.118 0 . 386 36 36 PRO C C 177.335 0 . 387 36 36 PRO CA C 64.095 0 . 388 36 36 PRO CB C 31.719 0 . 389 36 36 PRO CG C 26.639 0 . 390 36 36 PRO CD C 51.004 0 . 391 37 37 SER H H 7.915 0 . 392 37 37 SER HA H 4.485 0.01 . 393 37 37 SER HB2 H 3.909 0.01 . 394 37 37 SER HB3 H 4.485 0 . 395 37 37 SER C C 173.473 0 . 396 37 37 SER CA C 57.474 0 . 397 37 37 SER CB C 63.106 0 . 398 37 37 SER N N 113.641 0 . 399 38 38 TYR H H 7.477 0 . 400 38 38 TYR HA H 4.302 0 . 401 38 38 TYR HB2 H 2.995 0 . 402 38 38 TYR HB3 H 3.11 0 . 403 38 38 TYR C C 176.008 0 . 404 38 38 TYR CA C 59.247 0 . 405 38 38 TYR CB C 38.65 0 . 406 38 38 TYR N N 123.347 0 . 407 39 39 ILE H H 8.444 0 . 408 39 39 ILE HA H 3.258 0.01 . 409 39 39 ILE HB H 1.911 0.01 . 410 39 39 ILE HG12 H 1.195 0.01 . 411 39 39 ILE HG13 H 1.08 0.01 . 412 39 39 ILE HG2 H 0.32 0.01 . 413 39 39 ILE HD1 H 0.333 0.01 . 414 39 39 ILE C C 177.826 0.01 . 415 39 39 ILE CA C 59.95 0.01 . 416 39 39 ILE CB C 29.937 0.01 . 417 39 39 ILE CG1 C 26.384 0.01 . 418 39 39 ILE CD1 C 10.956 0.01 . 419 39 39 ILE N N 124.81 0 . 420 40 40 GLY H H 8.073 0.01 . 421 40 40 GLY HA2 H 3.341 0 . 422 40 40 GLY HA3 H 4.193 0 . 423 40 40 GLY C C 171.392 0 . 424 40 40 GLY CA C 43.781 0 . 425 40 40 GLY N N 118.866 0.01 . 426 41 41 LEU H H 8.202 0 . 427 41 41 LEU HA H 4.784 0 . 428 41 41 LEU HB2 H -0.199 0.01 . 429 41 41 LEU HB3 H 1.434 0 . 430 41 41 LEU HG H 0.337 0 . 431 41 41 LEU HD1 H 0.337 0.01 . 432 41 41 LEU HD2 H 0.337 0.01 . 433 41 41 LEU C C 176.259 0 . 434 41 41 LEU CA C 52.807 0 . 435 41 41 LEU CB C 43.974 0 . 436 41 41 LEU CG C 26 0 . 437 41 41 LEU CD1 C 22.153 0 . 438 41 41 LEU CD2 C 26.013 0.01 . 439 41 41 LEU N N 122.563 0 . 440 42 42 SER H H 9.51 0 . 441 42 42 SER HA H 4.457 0 . 442 42 42 SER HB2 H 3.743 0.01 . 443 42 42 SER HB3 H 3.918 0.01 . 444 42 42 SER C C 174.847 0 . 445 42 42 SER CA C 57.545 0 . 446 42 42 SER CB C 64.12 0 . 447 42 42 SER N N 124.892 0 . 448 43 43 PHE H H 8.884 0 . 449 43 43 PHE HA H 3.891 0 . 450 43 43 PHE HB2 H 3.055 0 . 451 43 43 PHE HB3 H 3.055 0.01 . 452 43 43 PHE C C 176.464 0 . 453 43 43 PHE CA C 62.966 0 . 454 43 43 PHE CB C 39.197 0 . 455 43 43 PHE N N 122.926 0 . 456 44 44 GLN H H 8.823 0 . 457 44 44 GLN HA H 3.93 0 . 458 44 44 GLN HB2 H 2.06 0 . 459 44 44 GLN HB3 H 2.163 0 . 460 44 44 GLN HG2 H 2.549 0 . 461 44 44 GLN HG3 H 2.589 0 . 462 44 44 GLN HE21 H 7.991 0.01 . 463 44 44 GLN HE22 H 8.073 0.01 . 464 44 44 GLN C C 178.459 0 . 465 44 44 GLN CA C 59.483 0 . 466 44 44 GLN CB C 27.633 0 . 467 44 44 GLN CG C 33.662 0 . 468 44 44 GLN N N 117.261 0 . 469 44 44 GLN NE2 N 116.56 0.01 . 470 45 45 ASP H H 7.764 0 . 471 45 45 ASP HA H 4.412 0 . 472 45 45 ASP HB2 H 2.543 0 . 473 45 45 ASP HB3 H 2.688 0 . 474 45 45 ASP C C 178.57 0 . 475 45 45 ASP CA C 56.91 0 . 476 45 45 ASP CB C 40.111 0 . 477 45 45 ASP N N 121.408 0 . 478 46 46 PHE H H 8.656 0 . 479 46 46 PHE HA H 4.316 0 . 480 46 46 PHE HB2 H 2.825 0 . 481 46 46 PHE HB3 H 2.986 0 . 482 46 46 PHE C C 177.652 0 . 483 46 46 PHE CA C 58.516 0 . 484 46 46 PHE CB C 38.287 0 . 485 46 46 PHE N N 122.255 0 . 486 47 47 TYR H H 9.138 0 . 487 47 47 TYR HA H 3.623 0 . 488 47 47 TYR HB2 H 2.736 0.01 . 489 47 47 TYR HB3 H 2.736 0 . 490 47 47 TYR C C 176.299 0 . 491 47 47 TYR CA C 60.139 0 . 492 47 47 TYR CB C 36.474 0 . 493 47 47 TYR N N 120.785 0 . 494 48 48 GLN H H 7.641 0 . 495 48 48 GLN HA H 3.434 0 . 496 48 48 GLN HB2 H 2.096 0 . 497 48 48 GLN HB3 H 2.096 0 . 498 48 48 GLN HG2 H 2.347 0.01 . 499 48 48 GLN HG3 H 2.347 0 . 500 48 48 GLN HE21 H 7.422 0.01 . 501 48 48 GLN HE22 H 8.147 0.01 . 502 48 48 GLN C C 178.169 0 . 503 48 48 GLN CA C 58.933 0 . 504 48 48 GLN CB C 27.039 0 . 505 48 48 GLN CG C 32.431 0 . 506 48 48 GLN N N 118.425 0 . 507 48 48 GLN NE2 N 114.152 0.01 . 508 49 49 GLN H H 7.783 0 . 509 49 49 GLN HA H 3.902 0 . 510 49 49 GLN HB2 H 2.145 0 . 511 49 49 GLN HB3 H 2.145 0 . 512 49 49 GLN HG2 H 2.374 0 . 513 49 49 GLN HG3 H 2.588 0 . 514 49 49 GLN HE21 H 8.291 0.01 . 515 49 49 GLN HE22 H 8.291 0.01 . 516 49 49 GLN C C 179.793 0 . 517 49 49 GLN CA C 59.04 0 . 518 49 49 GLN CB C 27.971 0 . 519 49 49 GLN CG C 33.185 0 . 520 49 49 GLN N N 118.068 0 . 521 49 49 GLN NE2 N 118.188 0 . 522 50 50 CYS H H 8.292 0 . 523 50 50 CYS HA H 3.766 0 . 524 50 50 CYS HB2 H 2.117 0 . 525 50 50 CYS HB3 H 2.66 0 . 526 50 50 CYS C C 176.9 0 . 527 50 50 CYS CA C 64.018 0 . 528 50 50 CYS CB C 27.457 0 . 529 50 50 CYS N N 118.113 0 . 530 51 51 ARG H H 8.5 0 . 531 51 51 ARG HA H 4.086 0 . 532 51 51 ARG HB2 H 1.309 0 . 533 51 51 ARG HB3 H 1.446 0 . 534 51 51 ARG HG2 H 1.177 0 . 535 51 51 ARG HG3 H 1.25 0.01 . 536 51 51 ARG HD2 H 2.663 0 . 537 51 51 ARG HD3 H 2.913 0 . 538 51 51 ARG C C 180.856 0 . 539 51 51 ARG CA C 58.45 0 . 540 51 51 ARG CB C 28.946 0 . 541 51 51 ARG CG C 26.032 0 . 542 51 51 ARG CD C 42.194 0 . 543 51 51 ARG N N 122.767 0 . 544 52 52 GLU H H 8.071 0 . 545 52 52 GLU HA H 3.659 0 . 546 52 52 GLU HB2 H 1.912 0 . 547 52 52 GLU HB3 H 1.912 0 . 548 52 52 GLU HG2 H 2.162 0 . 549 52 52 GLU HG3 H 2.361 0 . 550 52 52 GLU C C 176.193 0 . 551 52 52 GLU CA C 58.429 0 . 552 52 52 GLU CB C 28.754 0 . 553 52 52 GLU CG C 36.312 0 . 554 52 52 GLU N N 121.984 0 . 555 53 53 ALA H H 6.929 0 . 556 53 53 ALA HA H 4.253 0 . 557 53 53 ALA HB H 1.382 0 . 558 53 53 ALA C C 175.721 0 . 559 53 53 ALA CA C 51.135 0 . 560 53 53 ALA CB C 18.95 0 . 561 53 53 ALA N N 118.182 0 . 562 54 54 PHE H H 7.556 0 . 563 54 54 PHE HA H 4.224 0 . 564 54 54 PHE HB2 H 3.25 0 . 565 54 54 PHE HB3 H 3.334 0 . 566 54 54 PHE C C 175.8 0 . 567 54 54 PHE CA C 58.685 0 . 568 54 54 PHE CB C 34.937 0 . 569 54 54 PHE N N 114.134 0 . 570 55 55 LEU H H 8.183 0 . 571 55 55 LEU HA H 4.368 0 . 572 55 55 LEU HB2 H 1.457 0 . 573 55 55 LEU HB3 H 1.457 0 . 574 55 55 LEU HG H 1.596 0 . 575 55 55 LEU HD1 H 0.806 0 . 576 55 55 LEU HD2 H 0.937 0 . 577 55 55 LEU C C 177.056 0 . 578 55 55 LEU CA C 55.71 0 . 579 55 55 LEU CB C 44.032 0 . 580 55 55 LEU CG C 26.021 0 . 581 55 55 LEU CD1 C 21.765 0 . 582 55 55 LEU CD2 C 26.021 0.01 . 583 55 55 LEU N N 116.657 0 . 584 56 56 VAL H H 6.9 0 . 585 56 56 VAL HA H 4.125 0.01 . 586 56 56 VAL HB H 2.056 0.01 . 587 56 56 VAL HG1 H 1.33 0 . 588 56 56 VAL HG2 H 1.33 0.01 . 589 56 56 VAL C C 172.45 0.01 . 590 56 56 VAL CA C 58.842 0 . 591 56 56 VAL CB C 35.719 0 . 592 56 56 VAL CG1 C 17.964 0.01 . 593 56 56 VAL CG2 C 23.991 0.01 . 594 56 56 VAL N N 108.226 0 . 595 57 57 ASN H H 7.952 0 . 596 57 57 ASN HA H 4.853 0.01 . 597 57 57 ASN HB2 H 2.799 0 . 598 57 57 ASN HB3 H 2.942 0 . 599 57 57 ASN HD21 H 6.947 0 . 600 57 57 ASN HD22 H 7.634 0 . 601 57 57 ASN C C 174.556 0 . 602 57 57 ASN CA C 52.426 0 . 603 57 57 ASN CB C 39.282 0 . 604 57 57 ASN N N 131.767 0 . 605 57 57 ASN ND2 N 112.867 0 . 606 58 58 SER H H 7.467 0 . 607 58 58 SER HA H 4.134 0.01 . 608 58 58 SER HB2 H 3.886 0 . 609 58 58 SER HB3 H 4.134 0.01 . 610 58 58 SER C C 174.089 0 . 611 58 58 SER CA C 56.676 0 . 612 58 58 SER CB C 65.186 0 . 613 58 58 SER N N 112.671 0 . 614 59 59 ASP H H 9.065 0 . 615 59 59 ASP HA H 4.451 0 . 616 59 59 ASP HB2 H 2.655 0 . 617 59 59 ASP HB3 H 2.883 0 . 618 59 59 ASP C C 176.622 0.01 . 619 59 59 ASP CA C 56.597 0 . 620 59 59 ASP CB C 38.314 0 . 621 59 59 ASP N N 125.617 0 . 622 60 60 LEU H H 7.888 0 . 623 60 60 LEU HA H 3.977 0 . 624 60 60 LEU HB2 H 1.536 0 . 625 60 60 LEU HB3 H 1.688 0 . 626 60 60 LEU HG H 1.538 0.01 . 627 60 60 LEU HD1 H 0.802 0 . 628 60 60 LEU HD2 H 0.902 0 . 629 60 60 LEU C C 180.113 0 . 630 60 60 LEU CA C 57.906 0 . 631 60 60 LEU CB C 41.054 0 . 632 60 60 LEU CG C 26.633 0 . 633 60 60 LEU CD1 C 23.037 0 . 634 60 60 LEU CD2 C 24.355 0 . 635 60 60 LEU N N 123.064 0 . 636 61 61 THR H H 7.616 0 . 637 61 61 THR HA H 4.197 0.01 . 638 61 61 THR HB H 4.01 0 . 639 61 61 THR HG2 H 1.326 0 . 640 61 61 THR C C 177.192 0 . 641 61 61 THR CA C 65.378 0 . 642 61 61 THR CB C 68.261 0.01 . 643 61 61 THR CG2 C 22.364 0 . 644 61 61 THR N N 117.116 0 . 645 62 62 LEU H H 7.436 0 . 646 62 62 LEU HA H 4.199 0 . 647 62 62 LEU HB2 H 1.429 0 . 648 62 62 LEU HB3 H 2.13 0.01 . 649 62 62 LEU HG H 1.678 0 . 650 62 62 LEU HD1 H 0.591 0 . 651 62 62 LEU HD2 H 0.901 0 . 652 62 62 LEU C C 177.922 0 . 653 62 62 LEU CA C 57.406 0 . 654 62 62 LEU CB C 40.927 0 . 655 62 62 LEU CG C 25.932 0 . 656 62 62 LEU CD1 C 22.6 0 . 657 62 62 LEU CD2 C 25.932 0.01 . 658 62 62 LEU N N 122.368 0 . 659 63 63 ARG H H 8.783 0 . 660 63 63 ARG HA H 3.929 0 . 661 63 63 ARG HB2 H 1.842 0 . 662 63 63 ARG HB3 H 1.935 0 . 663 63 63 ARG HG2 H 1.497 0 . 664 63 63 ARG HG3 H 1.751 0 . 665 63 63 ARG HD2 H 2.843 0 . 666 63 63 ARG HD3 H 2.946 0 . 667 63 63 ARG C C 178.759 0 . 668 63 63 ARG CA C 60.405 0 . 669 63 63 ARG CB C 28.842 0 . 670 63 63 ARG CG C 27.936 0 . 671 63 63 ARG CD C 42.26 0 . 672 63 63 ARG N N 120.092 0 . 673 64 64 ALA H H 7.843 0 . 674 64 64 ALA HA H 4.173 0 . 675 64 64 ALA HB H 1.498 0 . 676 64 64 ALA C C 180.285 0 . 677 64 64 ALA CA C 54.999 0 . 678 64 64 ALA CB C 17.26 0 . 679 64 64 ALA N N 122.535 0 . 680 65 65 GLN H H 7.908 0 . 681 65 65 GLN HA H 4.094 0 . 682 65 65 GLN HB2 H 1.515 0 . 683 65 65 GLN HB3 H 2.129 0 . 684 65 65 GLN HG2 H 2.076 0.01 . 685 65 65 GLN HG3 H 2.076 0 . 686 65 65 GLN HE21 H 8.08 0.01 . 687 65 65 GLN HE22 H 8.134 0.01 . 688 65 65 GLN C C 178.567 0 . 689 65 65 GLN CA C 56.846 0 . 690 65 65 GLN CB C 28.627 0 . 691 65 65 GLN CG C 34.093 0 . 692 65 65 GLN N N 120.518 0 . 693 65 65 GLN NE2 N 109.212 0.01 . 694 66 66 LEU H H 8.774 0 . 695 66 66 LEU HA H 4.077 0 . 696 66 66 LEU HB2 H 1.559 0 . 697 66 66 LEU HB3 H 2.155 0 . 698 66 66 LEU HG H 1.172 0.01 . 699 66 66 LEU HD1 H 1.093 0 . 700 66 66 LEU HD2 H 1.178 0.01 . 701 66 66 LEU C C 179.059 0 . 702 66 66 LEU CA C 58 0 . 703 66 66 LEU CB C 40.255 0 . 704 66 66 LEU CG C 26.398 0 . 705 66 66 LEU CD1 C 22.618 0 . 706 66 66 LEU CD2 C 26.349 0.01 . 707 66 66 LEU N N 120.81 0 . 708 67 67 THR H H 8.145 0 . 709 67 67 THR HA H 4.322 0.01 . 710 67 67 THR HB H 3.845 0.01 . 711 67 67 THR HG2 H 1.213 0 . 712 67 67 THR C C 175.121 0 . 713 67 67 THR CA C 66.931 0 . 714 67 67 THR CB C 68.207 0.01 . 715 67 67 THR CG2 C 21.655 0 . 716 67 67 THR N N 118.751 0 . 717 68 68 GLU H H 7.31 0 . 718 68 68 GLU HA H 4.23 0 . 719 68 68 GLU HB2 H 1.67 0.01 . 720 68 68 GLU HB3 H 2.006 0 . 721 68 68 GLU HG2 H 2.359 0 . 722 68 68 GLU HG3 H 2.693 0 . 723 68 68 GLU C C 179.203 0 . 724 68 68 GLU CA C 59.61 0 . 725 68 68 GLU CB C 29.042 0 . 726 68 68 GLU CG C 35.368 0 . 727 68 68 GLU N N 122.346 0 . 728 69 69 PHE H H 8.073 0 . 729 69 69 PHE HA H 4.53 0 . 730 69 69 PHE HB2 H 3.204 0 . 731 69 69 PHE HB3 H 3.547 0 . 732 69 69 PHE C C 178.75 0 . 733 69 69 PHE CA C 58.045 0 . 734 69 69 PHE CB C 37.484 0 . 735 69 69 PHE N N 116.516 0 . 736 70 70 ARG H H 8.969 0 . 737 70 70 ARG HA H 4.12 0 . 738 70 70 ARG HB2 H 1.962 0 . 739 70 70 ARG HB3 H 2.226 0 . 740 70 70 ARG HG2 H 1.694 0 . 741 70 70 ARG HG3 H 1.916 0 . 742 70 70 ARG HD2 H 3.237 0 . 743 70 70 ARG HD3 H 3.294 0 . 744 70 70 ARG C C 180.497 0 . 745 70 70 ARG CA C 60.174 0 . 746 70 70 ARG CB C 29.531 0 . 747 70 70 ARG CG C 27.062 0 . 748 70 70 ARG CD C 43.272 0 . 749 70 70 ARG N N 123.776 0 . 750 71 71 ASP H H 8.703 0 . 751 71 71 ASP HA H 4.419 0 . 752 71 71 ASP HB2 H 2.454 0 . 753 71 71 ASP HB3 H 2.796 0 . 754 71 71 ASP C C 177.631 0 . 755 71 71 ASP CA C 57.163 0 . 756 71 71 ASP CB C 39.491 0 . 757 71 71 ASP N N 124.217 0 . 758 72 72 HIS H H 7.381 0 . 759 72 72 HIS HA H 4.633 0 . 760 72 72 HIS HB2 H 2.727 0 . 761 72 72 HIS HB3 H 3.421 0 . 762 72 72 HIS C C 173.045 0 . 763 72 72 HIS CA C 56.358 0 . 764 72 72 HIS CB C 30.642 0 . 765 72 72 HIS N N 116.573 0 . 766 73 73 LYS H H 8.201 0 . 767 73 73 LYS HA H 4.088 0 . 768 73 73 LYS HB2 H 2.017 0 . 769 73 73 LYS HB3 H 2.2 0 . 770 73 73 LYS HG2 H 1.389 0 . 771 73 73 LYS HG3 H 1.389 0.01 . 772 73 73 LYS HD2 H 1.694 0.01 . 773 73 73 LYS HD3 H 1.764 0.01 . 774 73 73 LYS HE2 H 2.755 0 . 775 73 73 LYS HE3 H 3.043 0 . 776 73 73 LYS C C 175.379 0 . 777 73 73 LYS CA C 57.223 0 . 778 73 73 LYS CB C 28.104 0 . 779 73 73 LYS CG C 24.627 0 . 780 73 73 LYS CD C 28.219 0.01 . 781 73 73 LYS CE C 41.998 0 . 782 73 73 LYS N N 114.352 0 . 783 74 74 LEU H H 8.101 0 . 784 74 74 LEU HA H 4.162 0 . 785 74 74 LEU HB2 H 1.352 0 . 786 74 74 LEU HB3 H 1.462 0 . 787 74 74 LEU HG H 1.472 0.01 . 788 74 74 LEU HD1 H 0.223 0 . 789 74 74 LEU HD2 H 0.384 0 . 790 74 74 LEU C C 175.213 0 . 791 74 74 LEU CA C 54.996 0 . 792 74 74 LEU CB C 43.436 0 . 793 74 74 LEU CG C 25.153 0 . 794 74 74 LEU CD1 C 21.417 0 . 795 74 74 LEU CD2 C 25.153 0.01 . 796 74 74 LEU N N 114.379 0 . 797 75 75 ILE H H 6.833 0 . 798 75 75 ILE HA H 1.69 0 . 799 75 75 ILE HB H 1.69 0 . 800 75 75 ILE HG12 H 0.859 0.01 . 801 75 75 ILE HG13 H 0.859 0.01 . 802 75 75 ILE HG2 H 0.859 0.01 . 803 75 75 ILE HD1 H 0.092 0.01 . 804 75 75 ILE C C 174.065 0 . 805 75 75 ILE CA C 58.167 0 . 806 75 75 ILE CB C 43.476 0 . 807 75 75 ILE CG1 C 26.436 0 . 808 75 75 ILE CG2 C 18.043 0 . 809 75 75 ILE CD1 C 14.817 0 . 810 75 75 ILE N N 115.46 0 . 811 76 76 ARG H H 9.228 0 . 812 76 76 ARG HA H 4.715 0 . 813 76 76 ARG HB2 H 1.66 0 . 814 76 76 ARG HB3 H 1.782 0 . 815 76 76 ARG HG2 H 1.55 0 . 816 76 76 ARG HG3 H 1.789 0.01 . 817 76 76 ARG HD2 H 3.166 0 . 818 76 76 ARG HD3 H 3.166 0.01 . 819 76 76 ARG C C 174.167 0 . 820 76 76 ARG CA C 54.625 0 . 821 76 76 ARG CB C 33.368 0 . 822 76 76 ARG CG C 26.547 0 . 823 76 76 ARG CD C 43.121 0 . 824 76 76 ARG N N 124.02 0 . 825 77 77 THR H H 8.579 0 . 826 77 77 THR HA H 4.046 0 . 827 77 77 THR HB H 4.046 0 . 828 77 77 THR HG2 H 1.08 0 . 829 77 77 THR C C 174.047 0 . 830 77 77 THR CA C 59.8 0 . 831 77 77 THR CB C 70.39 0 . 832 77 77 THR CG2 C 21.387 0 . 833 77 77 THR N N 116.345 0 . 834 78 78 LYS H H 8.978 0 . 835 78 78 LYS HA H 4.585 0 . 836 78 78 LYS HB2 H 1.629 0 . 837 78 78 LYS HB3 H 1.759 0 . 838 78 78 LYS HG2 H 1.31 0 . 839 78 78 LYS HG3 H 1.614 0.01 . 840 78 78 LYS HD2 H 1.31 0.01 . 841 78 78 LYS HD3 H 1.764 0.01 . 842 78 78 LYS HE2 H 2.876 0 . 843 78 78 LYS HE3 H 2.876 0.01 . 844 78 78 LYS C C 174.602 0 . 845 78 78 LYS CA C 54.957 0 . 846 78 78 LYS CB C 35.317 0 . 847 78 78 LYS CG C 24.253 0 . 848 78 78 LYS CD C 28.635 0 . 849 78 78 LYS CE C 41.42 0 . 850 78 78 LYS N N 126.162 0 . 851 79 79 LYS H H 8.751 0 . 852 79 79 LYS HA H 2.905 0.01 . 853 79 79 LYS HB2 H 1.703 0.01 . 854 79 79 LYS HB3 H 1.704 0 . 855 79 79 LYS HG2 H 0.051 0.01 . 856 79 79 LYS HG3 H 1.326 0.01 . 857 79 79 LYS HD2 H 1.326 0.01 . 858 79 79 LYS HD3 H 1.605 0.01 . 859 79 79 LYS HE2 H 2.905 0 . 860 79 79 LYS HE3 H 2.905 0.01 . 861 79 79 LYS C C 177.585 0 . 862 79 79 LYS CA C 55.24 0 . 863 79 79 LYS CB C 33.043 0 . 864 79 79 LYS CG C 24.468 0 . 865 79 79 LYS CD C 28.702 0 . 866 79 79 LYS CE C 41.382 0 . 867 79 79 LYS N N 126.412 0 . 868 80 80 GLY H H 9.385 0 . 869 80 80 GLY HA2 H 4.135 0.01 . 870 80 80 GLY HA3 H 4.468 0 . 871 80 80 GLY CA C 44.137 0 . 872 80 80 GLY N N 113.52 0 . 873 81 81 THR H H 8.922 0 . 874 81 81 THR HA H 4.083 0.01 . 875 81 81 THR HB H 4.083 0.01 . 876 81 81 THR HG2 H 1.309 0 . 877 81 81 THR C C 174.744 0 . 878 81 81 THR CA C 64.483 0 . 879 81 81 THR CB C 68.183 0 . 880 81 81 THR CG2 C 21.744 0 . 881 81 81 THR N N 116.461 0 . 882 82 82 ASP H H 8.386 0 . 883 82 82 ASP HA H 4.437 0 . 884 82 82 ASP HB2 H 2.704 0 . 885 82 82 ASP HB3 H 3.006 0 . 886 82 82 ASP C C 176.825 0 . 887 82 82 ASP CA C 53.171 0 . 888 82 82 ASP CB C 39.727 0 . 889 82 82 ASP N N 119.819 0 . 890 83 83 GLY H H 8.073 0 . 891 83 83 GLY HA2 H 3.56 0 . 892 83 83 GLY HA3 H 4.171 0 . 893 83 83 GLY C C 173.333 0 . 894 83 83 GLY CA C 45.243 0 . 895 83 83 GLY N N 108.703 0 . 896 84 84 VAL H H 7.72 0 . 897 84 84 VAL HA H 3.743 0 . 898 84 84 VAL HB H 2.04 0 . 899 84 84 VAL HG1 H 0.379 0 . 900 84 84 VAL HG2 H 0.781 0 . 901 84 84 VAL C C 174.004 0 . 902 84 84 VAL CA C 62.409 0 . 903 84 84 VAL CB C 31.732 0 . 904 84 84 VAL CG1 C 20.787 0 . 905 84 84 VAL CG2 C 22.073 0 . 906 84 84 VAL N N 124.578 0 . 907 85 85 GLU H H 8.319 0 . 908 85 85 GLU HA H 4.393 0 . 909 85 85 GLU HB2 H 1.83 0 . 910 85 85 GLU HB3 H 1.906 0 . 911 85 85 GLU HG2 H 2.123 0 . 912 85 85 GLU HG3 H 2.123 0 . 913 85 85 GLU C C 174.024 0 . 914 85 85 GLU CA C 55.728 0 . 915 85 85 GLU CB C 31.276 0 . 916 85 85 GLU CG C 36.464 0 . 917 85 85 GLU N N 126.97 0 . 918 86 86 TYR H H 8.895 0 . 919 86 86 TYR HA H 4.509 0 . 920 86 86 TYR HB2 H 2.351 0 . 921 86 86 TYR HB3 H 2.656 0 . 922 86 86 TYR C C 175.362 0 . 923 86 86 TYR CA C 58.044 0 . 924 86 86 TYR CB C 40.899 0 . 925 86 86 TYR N N 124.42 0 . 926 87 87 LEU H H 9.08 0 . 927 87 87 LEU HA H 4.902 0 . 928 87 87 LEU HB2 H 1.15 0 . 929 87 87 LEU HB3 H 1.859 0 . 930 87 87 LEU HG H 1.852 0.01 . 931 87 87 LEU HD1 H 0.85 0 . 932 87 87 LEU HD2 H 1.163 0.01 . 933 87 87 LEU C C 175.876 0 . 934 87 87 LEU CA C 54.194 0 . 935 87 87 LEU CB C 43.766 0 . 936 87 87 LEU CG C 27.287 0 . 937 87 87 LEU CD1 C 25.213 0 . 938 87 87 LEU CD2 C 27.297 0.01 . 939 87 87 LEU N N 121.832 0 . 940 88 88 LEU H H 8.657 0 . 941 88 88 LEU HA H 4.536 0 . 942 88 88 LEU HB2 H 1.517 0 . 943 88 88 LEU HB3 H 1.521 0 . 944 88 88 LEU HG H 1.441 0.01 . 945 88 88 LEU HD1 H 0.697 0 . 946 88 88 LEU HD2 H 1.446 0.01 . 947 88 88 LEU C C 174.421 0 . 948 88 88 LEU CA C 54.086 0 . 949 88 88 LEU CB C 46.097 0 . 950 88 88 LEU CG C 26.258 0 . 951 88 88 LEU CD1 C 24.502 0 . 952 88 88 LEU CD2 C 26.258 0.01 . 953 88 88 LEU N N 122.954 0 . 954 89 89 ILE H H 9.396 0 . 955 89 89 ILE CA C 58.269 0 . 956 89 89 ILE CB C 39.389 0 . 957 89 89 ILE N N 124.331 0 . 958 90 90 PRO HA H 4.605 0.01 . 959 90 90 PRO HB2 H 1.488 0.01 . 960 90 90 PRO HB3 H 2.476 0.01 . 961 90 90 PRO HG2 H 1.714 0 . 962 90 90 PRO HG3 H 1.845 0.01 . 963 90 90 PRO HD2 H 4.076 0 . 964 90 90 PRO HD3 H 4.145 0 . 965 90 90 PRO C C 176.235 0 . 966 90 90 PRO CA C 62.243 0.01 . 967 90 90 PRO CB C 28.476 0.01 . 968 90 90 PRO CG C 26.464 0 . 969 90 90 PRO CD C 50.468 0 . 970 91 91 VAL H H 7.961 0 . 971 91 91 VAL HA H 4.23 0 . 972 91 91 VAL HB H 1.57 0 . 973 91 91 VAL HG1 H 0.847 0 . 974 91 91 VAL HG2 H 1.129 0 . 975 91 91 VAL C C 173.703 0 . 976 91 91 VAL CA C 60.745 0 . 977 91 91 VAL CB C 35.269 0 . 978 91 91 VAL CG1 C 21.17 0 . 979 91 91 VAL CG2 C 21.17 0 . 980 91 91 VAL N N 123.244 0 . 981 92 92 ASP H H 8.238 0 . 982 92 92 ASP HA H 4.38 0 . 983 92 92 ASP HB2 H 2.763 0 . 984 92 92 ASP HB3 H 2.763 0 . 985 92 92 ASP C C 176.013 0 . 986 92 92 ASP CA C 54.765 0 . 987 92 92 ASP CB C 41.897 0 . 988 92 92 ASP N N 125.256 0 . 989 93 93 ASN H H 8.927 0 . 990 93 93 ASN HA H 4.364 0 . 991 93 93 ASN HB2 H 2.623 0 . 992 93 93 ASN HB3 H 2.712 0 . 993 93 93 ASN HD21 H 7.692 0.01 . 994 93 93 ASN HD22 H 8.847 0.01 . 995 93 93 ASN C C 178.326 0 . 996 93 93 ASN CA C 55.993 0 . 997 93 93 ASN CB C 37.49 0 . 998 93 93 ASN N N 121.73 0 . 999 93 93 ASN ND2 N 112.635 0.01 . 1000 94 94 GLY H H 8.895 0 . 1001 94 94 GLY HA2 H 3.821 0 . 1002 94 94 GLY HA3 H 3.913 0 . 1003 94 94 GLY C C 175.689 0 . 1004 94 94 GLY CA C 47.173 0 . 1005 94 94 GLY N N 112.663 0 . 1006 95 95 THR H H 7.867 0 . 1007 95 95 THR HA H 4.026 0.01 . 1008 95 95 THR HB H 4.026 0.01 . 1009 95 95 THR HG2 H 1.144 0 . 1010 95 95 THR C C 176.335 0 . 1011 95 95 THR CA C 66.241 0 . 1012 95 95 THR CB C 67.641 0.01 . 1013 95 95 THR CG2 C 21.65 0 . 1014 95 95 THR N N 121.944 0 . 1015 96 96 LEU H H 7.81 0 . 1016 96 96 LEU HA H 3.942 0 . 1017 96 96 LEU HB2 H 1.401 0 . 1018 96 96 LEU HB3 H 2.057 0 . 1019 96 96 LEU HG H 1.71 0 . 1020 96 96 LEU HD1 H 0.665 0 . 1021 96 96 LEU HD2 H 0.861 0 . 1022 96 96 LEU C C 177.975 0 . 1023 96 96 LEU CA C 57.9 0 . 1024 96 96 LEU CB C 41.004 0 . 1025 96 96 LEU CG C 25.132 0 . 1026 96 96 LEU CD1 C 19.303 0 . 1027 96 96 LEU CD2 C 20.824 0 . 1028 96 96 LEU N N 119.967 0 . 1029 97 97 THR H H 8.29 0 . 1030 97 97 THR HA H 4.787 0.01 . 1031 97 97 THR HB H 3.712 0.01 . 1032 97 97 THR HG2 H 1.211 0 . 1033 97 97 THR C C 174.079 0 . 1034 97 97 THR CA C 67.212 0 . 1035 97 97 THR CB C 68.372 0 . 1036 97 97 THR CG2 C 20.911 0 . 1037 97 97 THR N N 117.053 0 . 1038 98 98 ASP H H 7.97 0 . 1039 98 98 ASP HA H 4.334 0 . 1040 98 98 ASP HB2 H 2.596 0 . 1041 98 98 ASP HB3 H 2.89 0 . 1042 98 98 ASP C C 178.293 0 . 1043 98 98 ASP CA C 57.157 0 . 1044 98 98 ASP CB C 40.334 0 . 1045 98 98 ASP N N 123.141 0 . 1046 99 99 PHE H H 8.355 0 . 1047 99 99 PHE HA H 4.018 0.01 . 1048 99 99 PHE HB2 H 3.058 0 . 1049 99 99 PHE HB3 H 3.253 0.01 . 1050 99 99 PHE C C 176.783 0.01 . 1051 99 99 PHE CA C 61.525 0 . 1052 99 99 PHE CB C 38.66 0 . 1053 99 99 PHE N N 120.6 0 . 1054 100 100 LEU H H 8.031 0 . 1055 100 100 LEU HA H 3.801 0 . 1056 100 100 LEU HB2 H 1.615 0 . 1057 100 100 LEU HB3 H 1.879 0 . 1058 100 100 LEU HG H 1.621 0.01 . 1059 100 100 LEU HD1 H 0.896 0 . 1060 100 100 LEU HD2 H 0.896 0.01 . 1061 100 100 LEU C C 178.944 0 . 1062 100 100 LEU CA C 57.027 0 . 1063 100 100 LEU CB C 41.6 0 . 1064 100 100 LEU CG C 25.516 0 . 1065 100 100 LEU CD1 C 21.578 0 . 1066 100 100 LEU CD2 C 23.08 0 . 1067 100 100 LEU N N 118.954 0 . 1068 101 101 GLU H H 7.812 0 . 1069 101 101 GLU HA H 4.014 0 . 1070 101 101 GLU HB2 H 1.94 0.01 . 1071 101 101 GLU HB3 H 2.056 0 . 1072 101 101 GLU HG2 H 2.199 0 . 1073 101 101 GLU HG3 H 2.419 0 . 1074 101 101 GLU C C 177.865 0 . 1075 101 101 GLU CA C 58.024 0 . 1076 101 101 GLU CB C 29.736 0 . 1077 101 101 GLU CG C 36.12 0 . 1078 101 101 GLU N N 117.24 0 . 1079 102 102 LYS H H 7.638 0 . 1080 102 102 LYS HA H 4.175 0 . 1081 102 102 LYS HB2 H 1.757 0 . 1082 102 102 LYS HB3 H 1.757 0.01 . 1083 102 102 LYS HG2 H 1.445 0 . 1084 102 102 LYS HG3 H 1.592 0.01 . 1085 102 102 LYS HD2 H 1.592 0.01 . 1086 102 102 LYS HD3 H 2.268 0.01 . 1087 102 102 LYS HE2 H 2.923 0 . 1088 102 102 LYS HE3 H 3.838 0 . 1089 102 102 LYS C C 177.212 0 . 1090 102 102 LYS CA C 56.602 0 . 1091 102 102 LYS CB C 32.31 0 . 1092 102 102 LYS CG C 24.498 0 . 1093 102 102 LYS CD C 28.318 0 . 1094 102 102 LYS CE C 41.71 0 . 1095 102 102 LYS N N 119.013 0 . 1096 103 103 GLU H H 7.901 0 . 1097 103 103 GLU HA H 4.051 0 . 1098 103 103 GLU HB2 H 1.642 0 . 1099 103 103 GLU HB3 H 1.757 0 . 1100 103 103 GLU HG2 H 1.967 0 . 1101 103 103 GLU HG3 H 2.419 0 . 1102 103 103 GLU C C 176.82 0 . 1103 103 103 GLU CA C 56.687 0 . 1104 103 103 GLU CB C 29.39 0 . 1105 103 103 GLU CG C 35.849 0 . 1106 103 103 GLU N N 122.313 0 . 1107 104 104 GLU H H 8.225 0 . 1108 104 104 GLU HA H 4.171 0 . 1109 104 104 GLU HB2 H 1.887 0 . 1110 104 104 GLU HB3 H 2.007 0.01 . 1111 104 104 GLU HG2 H 2.232 0.01 . 1112 104 104 GLU HG3 H 2.425 0 . 1113 104 104 GLU C C 176.538 0 . 1114 104 104 GLU CA C 56.471 0.01 . 1115 104 104 GLU CB C 30.035 0 . 1116 104 104 GLU CG C 35.844 0 . 1117 104 104 GLU N N 122.279 0 . 1118 105 105 GLU H H 8.266 0 . 1119 105 105 GLU HA H 4.194 0.01 . 1120 105 105 GLU HB2 H 1.924 0 . 1121 105 105 GLU HB3 H 2.018 0.01 . 1122 105 105 GLU HG2 H 2.252 0.01 . 1123 105 105 GLU HG3 H 2.253 0 . 1124 105 105 GLU C C 176.318 0 . 1125 105 105 GLU CA C 55.297 0.01 . 1126 105 105 GLU CB C 31.392 0 . 1127 105 105 GLU CG C 35.815 0 . 1128 105 105 GLU N N 122.361 0 . 1129 106 106 GLU H H 8.316 0 . 1130 106 106 GLU HA H 4.244 0.01 . 1131 106 106 GLU HB2 H 1.893 0 . 1132 106 106 GLU HB3 H 2.056 0 . 1133 106 106 GLU HG2 H 2.252 0 . 1134 106 106 GLU HG3 H 2.449 0 . 1135 106 106 GLU C C 175.034 0.01 . 1136 106 106 GLU CA C 56.247 0.01 . 1137 106 106 GLU CB C 25.5 0.01 . 1138 106 106 GLU CG C 34.359 0.01 . 1139 106 106 GLU N N 122.872 0 . 1140 107 107 ALA H H 7.95 0 . 1141 107 107 ALA CA C 53.713 0 . 1142 107 107 ALA CB C 18.154 0.01 . 1143 107 107 ALA N N 131.77 0 . stop_ save_