data_36207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR Structure of the Polysialyltranseferase Domain (PSTD) in Polysialyltransferase ST8siaIV ; _BMRB_accession_number 36207 _BMRB_flat_file_name bmr36207.str _Entry_type original _Submission_date 2018-08-21 _Accession_date 2018-12-10 _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 Liu X. H. . 2 Lu B. . . 3 Peng L. X. . 4 Liao S. M. . 5 Zhou F. . . 6 Chen D. . . 7 Lu Z. L. . 8 Zhou G. P. . 9 Huang R. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 211 "13C chemical shifts" 119 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-19 original BMRB . stop_ _Original_release_date 2018-12-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The inhibition of polysialyltransferase ST8siaIV through heparin binding to a polysialyltransferase domain ; _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 Liu X. H. . 2 Lu B. . . 3 Zhou G. P. . 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 'CMP-N-acetylneuraminate-poly-alpha-2,8-sialyltransferase (E.C.2.4.99.-)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4128.011 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; LKNKLKVRTAYPSLRLIHAV RGYWLTNKVPIKRPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 LYS 3 3 ASN 4 4 LYS 5 5 LEU 6 6 LYS 7 7 VAL 8 8 ARG 9 9 THR 10 10 ALA 11 11 TYR 12 12 PRO 13 13 SER 14 14 LEU 15 15 ARG 16 16 LEU 17 17 ILE 18 18 HIS 19 19 ALA 20 20 VAL 21 21 ARG 22 22 GLY 23 23 TYR 24 24 TRP 25 25 LEU 26 26 THR 27 27 ASN 28 28 LYS 29 29 VAL 30 30 PRO 31 31 ILE 32 32 LYS 33 33 ARG 34 34 PRO 35 35 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O, 25% TFE/65% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' PBS 20 mM 'natural abundance' trifluoroethanol 25 '% v/v' 'deturated expect hydroxyl group' D2O 10 '% v/v' [U-2H] H2O 65 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _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_5 _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Agilent . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'DD2 800MHz' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQCTOXY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQCTOXY' _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' 20 . mM pH 7.0 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '2D 1H-13C HSQCTOXY' 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 1 LEU HA H 3.902 0.002 1 2 1 1 LEU HB2 H 1.662 0.003 2 3 1 1 LEU HB3 H 1.722 0.0 2 4 1 1 LEU HG H 1.704 . 1 5 1 1 LEU HD1 H 0.995 0.002 1 6 1 1 LEU CA C 55.138 . 1 7 1 1 LEU CB C 44.006 0.001 1 8 1 1 LEU CG C 26.670 . 1 9 2 2 LYS H H 8.063 . 1 10 2 2 LYS HA H 4.345 0.001 1 11 2 2 LYS HB2 H 1.864 0.0 1 12 2 2 LYS HG2 H 1.483 0.001 2 13 2 2 LYS HG3 H 1.546 0.0 2 14 2 2 LYS HE2 H 3.035 0.003 1 15 2 2 LYS CA C 57.006 . 1 16 2 2 LYS CB C 32.945 . 1 17 2 2 LYS N N 120.934 . 1 18 3 3 ASN H H 8.533 0.0 1 19 3 3 ASN HA H 4.689 0.001 1 20 3 3 ASN HB2 H 2.857 0.006 2 21 3 3 ASN HB3 H 2.851 0.003 2 22 3 3 ASN HD21 H 6.875 0.001 1 23 3 3 ASN HD22 H 7.699 0.001 1 24 3 3 ASN CA C 53.660 . 1 25 3 3 ASN CB C 38.633 0.016 1 26 3 3 ASN N N 118.948 . 1 27 4 4 LYS H H 8.325 0.001 1 28 4 4 LYS HA H 4.263 0.002 1 29 4 4 LYS HB2 H 1.835 0.003 1 30 4 4 LYS HG2 H 1.453 0.005 2 31 4 4 LYS HG3 H 1.521 0.005 2 32 4 4 LYS HD2 H 1.740 0.003 1 33 4 4 LYS HE2 H 3.029 0.003 1 34 4 4 LYS CA C 57.411 . 1 35 4 4 LYS CB C 33.312 . 1 36 4 4 LYS CG C 24.961 . 1 37 4 4 LYS CD C 29.225 . 1 38 4 4 LYS N N 121.428 . 1 39 5 5 LEU H H 8.061 0.002 1 40 5 5 LEU HA H 4.311 0.002 1 41 5 5 LEU HB2 H 1.731 0.002 2 42 5 5 LEU HB3 H 1.644 0.005 2 43 5 5 LEU HD1 H 0.916 0.003 2 44 5 5 LEU HD2 H 0.974 0.006 2 45 5 5 LEU CA C 55.995 . 1 46 5 5 LEU CB C 42.204 . 1 47 5 5 LEU N N 122.937 . 1 48 6 6 LYS H H 8.097 0.005 1 49 6 6 LYS HA H 4.294 0.003 1 50 6 6 LYS HB2 H 1.838 0.005 2 51 6 6 LYS HB3 H 1.908 0.004 2 52 6 6 LYS HG2 H 1.518 0.003 2 53 6 6 LYS HG3 H 1.448 0.005 2 54 6 6 LYS HD2 H 1.738 0.005 1 55 6 6 LYS HE2 H 3.029 0.002 1 56 6 6 LYS CA C 56.222 . 1 57 6 6 LYS CB C 32.859 . 1 58 6 6 LYS N N 121.331 . 1 59 7 7 VAL H H 7.871 0.004 1 60 7 7 VAL HA H 4.060 0.005 1 61 7 7 VAL HB H 2.141 0.004 1 62 7 7 VAL HG1 H 1.005 0.004 2 63 7 7 VAL HG2 H 0.992 0.005 2 64 7 7 VAL CA C 63.301 . 1 65 7 7 VAL CB C 32.721 . 1 66 7 7 VAL CG1 C 20.746 . 2 67 7 7 VAL CG2 C 20.963 . 2 68 7 7 VAL N N 119.656 . 1 69 8 8 ARG H H 8.271 0.002 1 70 8 8 ARG HA H 4.342 0.002 1 71 8 8 ARG HB2 H 1.937 0.01 2 72 8 8 ARG HB3 H 1.871 0.004 2 73 8 8 ARG HG2 H 1.742 0.007 2 74 8 8 ARG HG3 H 1.682 0.006 2 75 8 8 ARG HD2 H 3.219 0.003 1 76 8 8 ARG CB C 30.786 . 1 77 8 8 ARG CG C 27.421 . 1 78 8 8 ARG CD C 43.378 . 1 79 8 8 ARG N N 122.376 . 1 80 9 9 THR H H 7.949 0.004 1 81 9 9 THR HA H 4.317 0.002 1 82 9 9 THR HB H 4.244 0.002 1 83 9 9 THR HG2 H 1.216 0.003 1 84 9 9 THR CA C 62.304 . 1 85 9 9 THR CB C 69.856 . 1 86 9 9 THR CG2 C 21.295 . 1 87 9 9 THR N N 113.240 . 1 88 10 10 ALA H H 8.059 0.005 1 89 10 10 ALA HA H 4.388 0.003 1 90 10 10 ALA HB H 1.395 0.001 1 91 10 10 ALA CA C 52.676 . 1 92 10 10 ALA CB C 19.235 . 1 93 10 10 ALA N N 125.210 . 1 94 11 11 TYR H H 8.029 0.003 1 95 11 11 TYR HA H 4.714 0.001 1 96 11 11 TYR HB2 H 3.033 0.002 2 97 11 11 TYR HB3 H 3.127 0.001 2 98 11 11 TYR HD1 H 7.155 0.001 1 99 11 11 TYR HD2 H 7.155 0.001 1 100 11 11 TYR HE1 H 6.857 0.003 1 101 11 11 TYR HE2 H 6.857 0.003 1 102 11 11 TYR CA C 58.157 . 1 103 11 11 TYR CB C 37.796 . 1 104 11 11 TYR CD1 C 133.104 . 1 105 11 11 TYR CD2 C 133.104 . 1 106 11 11 TYR CE1 C 118.107 . 1 107 11 11 TYR CE2 C 118.107 . 1 108 11 11 TYR N N 119.091 . 1 109 12 12 PRO HA H 4.344 0.002 1 110 12 12 PRO HB2 H 2.319 0.003 2 111 12 12 PRO HB3 H 1.974 0.006 2 112 12 12 PRO HG2 H 2.128 0.002 2 113 12 12 PRO HG3 H 2.032 0.005 2 114 12 12 PRO HD2 H 3.822 0.003 2 115 12 12 PRO HD3 H 3.645 0.003 2 116 12 12 PRO CA C 64.547 . 1 117 12 12 PRO CB C 31.423 . 1 118 12 12 PRO CG C 27.447 . 1 119 12 12 PRO CD C 50.280 0.001 1 120 13 13 SER H H 7.729 0.001 1 121 13 13 SER HA H 4.444 0.005 1 122 13 13 SER HB2 H 4.137 0.003 2 123 13 13 SER HB3 H 3.970 0.001 2 124 13 13 SER CA C 59.471 . 1 125 13 13 SER CB C 63.701 0.001 1 126 13 13 SER N N 113.209 . 1 127 14 14 LEU H H 8.291 0.004 1 128 14 14 LEU HA H 4.160 0.003 1 129 14 14 LEU HB2 H 1.598 0.004 2 130 14 14 LEU HB3 H 1.785 0.003 2 131 14 14 LEU HG H 1.718 0.003 1 132 14 14 LEU HD1 H 0.914 0.01 2 133 14 14 LEU HD2 H 0.968 0.005 2 134 14 14 LEU CA C 57.781 . 1 135 14 14 LEU CB C 41.779 0.007 1 136 14 14 LEU N N 123.391 . 1 137 15 15 ARG H H 8.095 0.007 1 138 15 15 ARG HA H 4.045 0.003 1 139 15 15 ARG HB2 H 1.840 0.004 1 140 15 15 ARG HG2 H 1.608 0.003 2 141 15 15 ARG HG3 H 1.714 0.002 2 142 15 15 ARG HD2 H 3.195 0.006 1 143 15 15 ARG CA C 59.113 . 1 144 15 15 ARG CB C 29.860 . 1 145 15 15 ARG CG C 27.267 . 1 146 15 15 ARG CD C 43.210 . 1 147 15 15 ARG N N 117.280 . 1 148 16 16 LEU H H 7.604 0.002 1 149 16 16 LEU HA H 4.253 0.005 1 150 16 16 LEU HB2 H 1.915 0.006 2 151 16 16 LEU HB3 H 1.729 0.005 2 152 16 16 LEU HG H 1.684 0.002 1 153 16 16 LEU HD1 H 0.961 0.008 2 154 16 16 LEU HD2 H 0.944 0.004 2 155 16 16 LEU CA C 57.920 . 1 156 16 16 LEU CB C 41.843 . 1 157 16 16 LEU N N 120.465 . 1 158 17 17 ILE H H 7.982 0.001 1 159 17 17 ILE HA H 3.690 0.001 1 160 17 17 ILE HB H 1.945 0.002 1 161 17 17 ILE HG12 H 1.192 0.003 2 162 17 17 ILE HG13 H 1.712 0.002 2 163 17 17 ILE HG2 H 0.871 0.004 1 164 17 17 ILE HD1 H 0.858 0.004 1 165 17 17 ILE CA C 64.926 . 1 166 17 17 ILE CB C 37.875 . 1 167 17 17 ILE CG1 C 28.768 0.001 1 168 17 17 ILE CG2 C 16.648 . 1 169 17 17 ILE CD1 C 12.312 . 1 170 17 17 ILE N N 118.473 . 1 171 18 18 HIS H H 8.274 0.002 1 172 18 18 HIS HA H 4.276 0.005 1 173 18 18 HIS HB2 H 3.207 0.001 2 174 18 18 HIS HB3 H 3.206 0.003 2 175 18 18 HIS HD2 H 6.965 0.0 1 176 18 18 HIS HE1 H 7.703 0.001 1 177 18 18 HIS CA C 57.118 . 1 178 18 18 HIS CB C 30.406 . 1 179 18 18 HIS CD2 C 119.575 . 1 180 18 18 HIS CE1 C 137.911 . 1 181 18 18 HIS N N 117.694 . 1 182 19 19 ALA H H 8.050 0.004 1 183 19 19 ALA HA H 4.228 0.004 1 184 19 19 ALA HB H 1.639 0.002 1 185 19 19 ALA CA C 55.144 . 1 186 19 19 ALA CB C 17.991 . 1 187 19 19 ALA N N 122.905 . 1 188 20 20 VAL H H 8.525 0.001 1 189 20 20 VAL HA H 3.813 0.002 1 190 20 20 VAL HB H 2.190 0.001 1 191 20 20 VAL HG1 H 1.065 0.001 2 192 20 20 VAL HG2 H 0.936 0.005 2 193 20 20 VAL CA C 66.120 . 1 194 20 20 VAL CB C 31.971 . 1 195 20 20 VAL CG1 C 21.700 . 2 196 20 20 VAL CG2 C 20.793 . 2 197 20 20 VAL N N 118.941 . 1 198 21 21 ARG H H 8.455 0.004 1 199 21 21 ARG HA H 4.127 0.004 1 200 21 21 ARG HB2 H 1.864 0.004 2 201 21 21 ARG HB3 H 1.935 0.003 2 202 21 21 ARG HG2 H 1.682 0.005 1 203 21 21 ARG HD2 H 3.130 0.005 2 204 21 21 ARG HD3 H 3.150 0.004 2 205 21 21 ARG CA C 59.375 . 1 206 21 21 ARG CB C 30.666 . 1 207 21 21 ARG CD C 43.465 . 1 208 21 21 ARG N N 119.274 . 1 209 22 22 GLY H H 8.169 0.004 1 210 22 22 GLY HA2 H 3.872 0.006 2 211 22 22 GLY HA3 H 3.875 0.005 2 212 22 22 GLY CA C 46.857 . 1 213 22 22 GLY N N 105.470 . 1 214 23 23 TYR H H 8.158 0.005 1 215 23 23 TYR HA H 4.242 0.003 1 216 23 23 TYR HB2 H 3.192 0.003 2 217 23 23 TYR HB3 H 3.123 0.002 2 218 23 23 TYR HD1 H 6.873 0.001 1 219 23 23 TYR HD2 H 6.873 0.001 1 220 23 23 TYR HE1 H 6.638 0.002 1 221 23 23 TYR HE2 H 6.638 0.002 1 222 23 23 TYR CA C 61.083 . 1 223 23 23 TYR CB C 38.099 . 1 224 23 23 TYR CD1 C 133.010 . 1 225 23 23 TYR CD2 C 133.010 . 1 226 23 23 TYR CE1 C 117.986 . 1 227 23 23 TYR CE2 C 117.986 . 1 228 23 23 TYR N N 123.141 . 1 229 24 24 TRP H H 8.435 0.005 1 230 24 24 TRP HA H 4.405 0.004 1 231 24 24 TRP HB2 H 3.480 0.002 2 232 24 24 TRP HB3 H 3.426 0.002 2 233 24 24 TRP HD1 H 7.281 0.001 1 234 24 24 TRP HE1 H 9.863 0.001 1 235 24 24 TRP HE3 H 7.641 0.002 1 236 24 24 TRP HZ2 H 7.492 0.002 1 237 24 24 TRP HZ3 H 7.152 0.005 1 238 24 24 TRP HH2 H 7.252 0.003 1 239 24 24 TRP CA C 59.919 . 1 240 24 24 TRP CB C 29.094 0.008 1 241 24 24 TRP CD1 C 126.460 . 1 242 24 24 TRP CE3 C 120.594 . 1 243 24 24 TRP CZ2 C 114.503 . 1 244 24 24 TRP CZ3 C 121.868 . 1 245 24 24 TRP CH2 C 124.494 . 1 246 24 24 TRP N N 120.939 . 1 247 24 24 TRP NE1 N 127.116 . 1 248 25 25 LEU H H 8.364 0.002 1 249 25 25 LEU HA H 4.172 0.005 1 250 25 25 LEU HB2 H 1.899 0.004 2 251 25 25 LEU HB3 H 1.638 0.004 2 252 25 25 LEU HG H 1.836 0.003 1 253 25 25 LEU HD1 H 0.941 0.003 1 254 25 25 LEU CA C 57.240 . 1 255 25 25 LEU CB C 42.446 . 1 256 25 25 LEU CG C 27.020 . 1 257 25 25 LEU N N 118.583 . 1 258 26 26 THR H H 7.770 0.002 1 259 26 26 THR HA H 4.230 0.001 1 260 26 26 THR HB H 4.283 0.004 1 261 26 26 THR HG2 H 1.265 0.002 1 262 26 26 THR CA C 63.585 . 1 263 26 26 THR CB C 69.856 . 1 264 26 26 THR CG2 C 21.250 . 1 265 26 26 THR N N 109.809 . 1 266 27 27 ASN H H 7.847 0.002 1 267 27 27 ASN HA H 4.653 0.002 1 268 27 27 ASN HB2 H 2.507 0.001 2 269 27 27 ASN HB3 H 2.648 0.001 2 270 27 27 ASN HD21 H 7.051 0.001 1 271 27 27 ASN HD22 H 6.552 0.004 1 272 27 27 ASN CA C 54.055 . 1 273 27 27 ASN CB C 39.317 0.009 1 274 27 27 ASN N N 118.661 . 1 275 28 28 LYS H H 8.046 0.003 1 276 28 28 LYS HA H 4.286 0.002 1 277 28 28 LYS HB2 H 1.724 0.003 2 278 28 28 LYS HB3 H 1.805 0.007 2 279 28 28 LYS HG2 H 1.306 0.003 1 280 28 28 LYS HD2 H 1.592 0.007 1 281 28 28 LYS HE2 H 2.944 0.005 2 282 28 28 LYS HE3 H 2.906 0.002 2 283 28 28 LYS CA C 56.177 . 1 284 28 28 LYS CB C 32.517 . 1 285 28 28 LYS CG C 24.486 . 1 286 28 28 LYS CD C 28.715 . 1 287 28 28 LYS CE C 42.200 0.001 1 288 28 28 LYS N N 119.297 . 1 289 29 29 VAL H H 7.778 0.002 1 290 29 29 VAL HA H 4.382 0.002 1 291 29 29 VAL HB H 2.098 0.004 1 292 29 29 VAL HG1 H 0.955 0.007 2 293 29 29 VAL HG2 H 0.966 0.002 2 294 29 29 VAL CA C 60.105 . 1 295 29 29 VAL CB C 32.756 . 1 296 29 29 VAL CG1 C 20.554 . 2 297 29 29 VAL CG2 C 20.904 . 2 298 29 29 VAL N N 120.266 . 1 299 30 30 PRO HA H 4.497 0.003 1 300 30 30 PRO HB2 H 2.217 0.001 2 301 30 30 PRO HB3 H 1.986 0.003 2 302 30 30 PRO HG2 H 2.031 0.004 1 303 30 30 PRO HD2 H 3.657 0.003 2 304 30 30 PRO HD3 H 3.852 0.004 2 305 30 30 PRO CA C 63.318 . 1 306 30 30 PRO CB C 31.481 0.005 1 307 30 30 PRO CG C 27.257 . 1 308 30 30 PRO CD C 50.806 0.002 1 309 31 31 ILE H H 7.839 0.004 1 310 31 31 ILE HA H 4.158 0.006 1 311 31 31 ILE HB H 1.832 0.002 1 312 31 31 ILE HG12 H 1.183 0.003 2 313 31 31 ILE HG13 H 1.502 0.001 2 314 31 31 ILE HG2 H 0.922 0.007 1 315 31 31 ILE HD1 H 0.885 0.005 1 316 31 31 ILE CA C 61.077 . 1 317 31 31 ILE CB C 39.314 . 1 318 31 31 ILE CG1 C 27.303 0.006 1 319 31 31 ILE CG2 C 17.254 . 1 320 31 31 ILE N N 119.990 . 1 321 32 32 LYS H H 8.110 0.002 1 322 32 32 LYS HA H 4.399 0.002 1 323 32 32 LYS HB2 H 1.834 0.003 1 324 32 32 LYS HG2 H 1.436 0.001 1 325 32 32 LYS HD2 H 1.736 0.008 1 326 32 32 LYS HE2 H 3.020 . 1 327 32 32 LYS CA C 55.840 . 1 328 32 32 LYS CB C 32.943 . 1 329 32 32 LYS CG C 24.699 . 1 330 32 32 LYS CD C 29.189 . 1 331 32 32 LYS CE C 42.195 . 1 332 32 32 LYS N N 124.739 . 1 333 33 33 ARG H H 8.325 0.003 1 334 33 33 ARG HA H 4.649 0.001 1 335 33 33 ARG HB2 H 1.920 0.007 2 336 33 33 ARG HB3 H 1.787 0.003 2 337 33 33 ARG HG2 H 1.721 0.001 1 338 33 33 ARG HD2 H 3.236 0.002 1 339 33 33 ARG HE H 7.281 0.001 1 340 33 33 ARG CA C 53.995 . 1 341 33 33 ARG CB C 30.564 . 1 342 33 33 ARG CG C 26.929 . 1 343 33 33 ARG CD C 43.425 . 1 344 33 33 ARG N N 123.846 . 1 345 34 34 PRO HA H 4.494 0.002 1 346 34 34 PRO HB2 H 2.342 0.003 2 347 34 34 PRO HB3 H 2.048 0.002 2 348 34 34 PRO HG2 H 2.043 0.004 2 349 34 34 PRO HG3 H 2.114 0.001 2 350 34 34 PRO HD2 H 3.844 0.002 2 351 34 34 PRO HD3 H 3.693 0.002 2 352 34 34 PRO CA C 63.639 . 1 353 34 34 PRO CB C 31.961 0.0 1 354 34 34 PRO CG C 27.268 . 1 355 34 34 PRO CD C 50.633 0.006 1 356 35 35 SER H H 7.854 0.006 1 357 35 35 SER HA H 4.292 0.003 1 358 35 35 SER HB2 H 3.909 0.002 2 359 35 35 SER HB3 H 3.908 0.002 2 360 35 35 SER CA C 59.953 . 1 361 35 35 SER CB C 65.043 . 1 362 35 35 SER N N 120.968 . 1 stop_ save_