data_30653 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human CstF-64 RRM mutant - D50A ; _BMRB_accession_number 30653 _BMRB_flat_file_name bmr30653.str _Entry_type original _Submission_date 2019-08-12 _Accession_date 2019-08-12 _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 Latham M. P. . 2 Masoumzadeh E. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 223 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30652 'Human CstF-64 RRM' stop_ _Original_release_date 2019-08-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Point Mutation in the RNA-Binding Domain of CSTF2 Results in Severe Intellectual Deficiency ; _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 Grozdanov P. N. . 2 Masoumzadeh E. . . 3 Chelly J. . . 4 Kalscheuer V. M. . 5 Latham M. P. . 6 MacDonald C. C. . 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 'Cleavage stimulation factor subunit 2' _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 12117.579 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MAGLTVRDPAVDRSLRSVFV GNIPYEATEEQLKDIFSEVG PVVSFRLVYARETGKPKGYG FCEYQDQETALSAMRNLNGR EFSGRALRVDNAASEKNKEE LKSLGTGAPV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLY 4 LEU 5 THR 6 VAL 7 ARG 8 ASP 9 PRO 10 ALA 11 VAL 12 ASP 13 ARG 14 SER 15 LEU 16 ARG 17 SER 18 VAL 19 PHE 20 VAL 21 GLY 22 ASN 23 ILE 24 PRO 25 TYR 26 GLU 27 ALA 28 THR 29 GLU 30 GLU 31 GLN 32 LEU 33 LYS 34 ASP 35 ILE 36 PHE 37 SER 38 GLU 39 VAL 40 GLY 41 PRO 42 VAL 43 VAL 44 SER 45 PHE 46 ARG 47 LEU 48 VAL 49 TYR 50 ALA 51 ARG 52 GLU 53 THR 54 GLY 55 LYS 56 PRO 57 LYS 58 GLY 59 TYR 60 GLY 61 PHE 62 CYS 63 GLU 64 TYR 65 GLN 66 ASP 67 GLN 68 GLU 69 THR 70 ALA 71 LEU 72 SER 73 ALA 74 MET 75 ARG 76 ASN 77 LEU 78 ASN 79 GLY 80 ARG 81 GLU 82 PHE 83 SER 84 GLY 85 ARG 86 ALA 87 LEU 88 ARG 89 VAL 90 ASP 91 ASN 92 ALA 93 ALA 94 SER 95 GLU 96 LYS 97 ASN 98 LYS 99 GLU 100 GLU 101 LEU 102 LYS 103 SER 104 LEU 105 GLY 106 THR 107 GLY 108 ALA 109 PRO 110 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens CSTF2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2 mM [U-100% 13C; U-100% 15N] CstF-64 RNA recognition motif mutant, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 10 . mM pH 6 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 46.29 internal indirect . . . 0.251449530 water H 1 protons ppm 4.754 internal direct . . . 1.0 water N 15 protons ppm 118.976 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 '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '2D 1H-1H TOCSY' 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 3 3 GLY H H 8.334 0.003 1 2 3 3 GLY C C 174.089 0.000 1 3 3 3 GLY CA C 45.277 0.026 1 4 3 3 GLY N N 108.101 0.000 1 5 4 4 LEU H H 8.008 0.003 1 6 4 4 LEU N N 121.489 0.000 1 7 5 5 THR H H 8.180 0.003 1 8 5 5 THR C C 174.317 0.010 1 9 5 5 THR CA C 61.860 0.076 1 10 5 5 THR CB C 69.608 0.093 1 11 5 5 THR N N 115.741 0.000 1 12 6 6 VAL H H 8.131 0.002 1 13 6 6 VAL C C 175.660 0.040 1 14 6 6 VAL CA C 61.994 0.058 1 15 6 6 VAL CB C 32.887 0.016 1 16 6 6 VAL N N 123.067 0.000 1 17 7 7 ARG H H 8.376 0.003 1 18 7 7 ARG C C 175.485 0.096 1 19 7 7 ARG CA C 55.754 0.019 1 20 7 7 ARG CB C 31.052 0.019 1 21 7 7 ARG N N 125.229 0.000 1 22 8 8 ASP H H 8.348 0.003 1 23 8 8 ASP N N 123.403 0.000 1 24 10 10 ALA H H 8.368 0.005 1 25 10 10 ALA C C 179.146 0.009 1 26 10 10 ALA CA C 53.443 0.028 1 27 10 10 ALA N N 121.977 0.000 1 28 11 11 VAL H H 7.719 0.005 1 29 11 11 VAL CB C 32.510 0.092 1 30 11 11 VAL N N 118.922 0.000 1 31 12 12 ASP H H 8.204 0.011 1 32 12 12 ASP N N 122.929 0.000 1 33 14 14 SER H H 8.442 0.003 1 34 14 14 SER C C 175.484 0.013 1 35 14 14 SER N N 117.171 0.000 1 36 15 15 LEU H H 7.462 0.005 1 37 15 15 LEU C C 177.163 0.002 1 38 15 15 LEU CB C 42.172 0.010 1 39 15 15 LEU N N 120.176 0.000 1 40 16 16 ARG H H 7.178 0.005 1 41 16 16 ARG C C 173.586 0.009 1 42 16 16 ARG CA C 55.010 0.026 1 43 16 16 ARG CB C 30.404 0.089 1 44 16 16 ARG N N 113.512 0.000 1 45 17 17 SER H H 7.162 0.007 1 46 17 17 SER C C 172.366 0.012 1 47 17 17 SER CA C 56.973 0.056 1 48 17 17 SER N N 113.369 0.000 1 49 18 18 VAL H H 9.061 0.004 1 50 18 18 VAL C C 175.303 0.013 1 51 18 18 VAL CA C 58.985 0.057 1 52 18 18 VAL CB C 33.885 0.037 1 53 18 18 VAL N N 111.295 0.000 1 54 19 19 PHE H H 8.765 0.003 1 55 19 19 PHE C C 173.316 0.010 1 56 19 19 PHE CA C 56.952 0.033 1 57 19 19 PHE CB C 41.405 0.010 1 58 19 19 PHE N N 124.615 0.032 1 59 20 20 VAL H H 7.871 0.004 1 60 20 20 VAL C C 173.647 0.019 1 61 20 20 VAL CA C 59.913 0.045 1 62 20 20 VAL CB C 33.704 0.030 1 63 20 20 VAL N N 127.776 0.000 1 64 21 21 GLY H H 9.441 0.003 1 65 21 21 GLY CA C 42.999 0.009 1 66 21 21 GLY N N 111.820 0.000 1 67 22 22 ASN H H 8.559 0.007 1 68 22 22 ASN CA C 53.271 0.007 1 69 22 22 ASN CB C 38.472 0.057 1 70 22 22 ASN N N 116.049 0.000 1 71 23 23 ILE H H 7.659 0.005 1 72 23 23 ILE N N 115.315 0.000 1 73 25 25 TYR H H 8.346 0.005 1 74 25 25 TYR CA C 59.946 0.019 1 75 25 25 TYR CB C 37.983 0.011 1 76 25 25 TYR N N 122.820 0.000 1 77 26 26 GLU H H 9.144 0.004 1 78 26 26 GLU C C 176.519 0.021 1 79 26 26 GLU CA C 57.136 0.030 1 80 26 26 GLU CB C 28.760 0.042 1 81 26 26 GLU N N 116.245 0.000 1 82 27 27 ALA H H 7.428 0.006 1 83 27 27 ALA C C 177.001 0.012 1 84 27 27 ALA CA C 52.575 0.030 1 85 27 27 ALA N N 122.675 0.000 1 86 28 28 THR H H 7.916 0.003 1 87 28 28 THR C C 175.261 0.003 1 88 28 28 THR CA C 58.718 0.064 1 89 28 28 THR N N 109.764 0.000 1 90 29 29 GLU H H 9.192 0.006 1 91 29 29 GLU C C 178.166 0.002 1 92 29 29 GLU CA C 60.439 0.037 1 93 29 29 GLU N N 120.788 0.000 1 94 30 30 GLU H H 8.508 0.002 1 95 30 30 GLU C C 178.677 0.012 1 96 30 30 GLU CA C 60.185 0.019 1 97 30 30 GLU N N 117.524 0.000 1 98 31 31 GLN H H 7.541 0.002 1 99 31 31 GLN CA C 58.253 0.020 1 100 31 31 GLN N N 117.998 0.000 1 101 32 32 LEU H H 7.483 0.005 1 102 32 32 LEU C C 178.464 0.001 1 103 32 32 LEU CA C 56.934 0.027 1 104 32 32 LEU CB C 39.335 0.003 1 105 32 32 LEU N N 119.545 0.000 1 106 33 33 LYS H H 8.534 0.004 1 107 33 33 LYS CA C 61.054 0.001 1 108 33 33 LYS CB C 31.912 0.060 1 109 33 33 LYS N N 121.003 0.030 1 110 34 34 ASP H H 7.479 0.002 1 111 34 34 ASP C C 178.866 0.008 1 112 34 34 ASP CA C 57.676 0.034 1 113 34 34 ASP CB C 40.300 0.058 1 114 34 34 ASP N N 118.787 0.000 1 115 35 35 ILE H H 7.320 0.002 1 116 35 35 ILE C C 178.114 0.006 1 117 35 35 ILE CA C 64.196 0.085 1 118 35 35 ILE CB C 38.424 0.030 1 119 35 35 ILE N N 119.679 0.000 1 120 36 36 PHE H H 8.560 0.003 1 121 36 36 PHE CA C 61.769 0.068 1 122 36 36 PHE CB C 37.710 0.047 1 123 36 36 PHE N N 117.091 0.030 1 124 37 37 SER H H 8.127 0.003 1 125 37 37 SER C C 175.038 0.003 1 126 37 37 SER CA C 63.453 0.038 1 127 37 37 SER CB C 59.541 0.053 1 128 37 37 SER N N 116.896 0.000 1 129 38 38 GLU H H 7.693 0.004 1 130 38 38 GLU C C 178.029 0.021 1 131 38 38 GLU CA C 59.412 0.076 1 132 38 38 GLU CB C 30.590 0.034 1 133 38 38 GLU N N 121.357 0.000 1 134 39 39 VAL H H 6.504 0.004 1 135 39 39 VAL C C 174.834 0.008 1 136 39 39 VAL CA C 61.315 0.014 1 137 39 39 VAL CB C 31.589 0.040 1 138 39 39 VAL N N 104.484 0.000 1 139 40 40 GLY H H 7.234 0.002 1 140 40 40 GLY N N 110.487 0.000 1 141 42 42 VAL H H 8.388 0.002 1 142 42 42 VAL CA C 62.086 0.054 1 143 42 42 VAL CB C 33.945 0.079 1 144 42 42 VAL N N 124.509 0.000 1 145 43 43 VAL H H 9.099 0.004 1 146 43 43 VAL CB C 32.367 0.015 1 147 43 43 VAL N N 129.974 0.000 1 148 44 44 SER H H 7.327 0.006 1 149 44 44 SER C C 171.244 0.001 1 150 44 44 SER CA C 57.751 0.057 1 151 44 44 SER N N 110.744 0.030 1 152 45 45 PHE H H 8.861 0.001 1 153 45 45 PHE N N 125.959 0.000 1 154 46 46 ARG H H 8.117 0.006 1 155 46 46 ARG C C 175.263 0.034 1 156 46 46 ARG CA C 53.305 0.015 1 157 46 46 ARG CB C 33.129 0.055 1 158 46 46 ARG N N 126.336 0.000 1 159 47 47 LEU H H 9.204 0.007 1 160 47 47 LEU C C 175.536 0.004 1 161 47 47 LEU CA C 54.364 0.033 1 162 47 47 LEU CB C 42.940 0.030 1 163 47 47 LEU N N 124.933 0.000 1 164 48 48 VAL H H 7.427 0.004 1 165 48 48 VAL C C 174.811 0.009 1 166 48 48 VAL CA C 62.312 0.069 1 167 48 48 VAL CB C 31.677 0.034 1 168 48 48 VAL N N 119.105 0.000 1 169 49 49 TYR H H 8.704 0.002 1 170 49 49 TYR N N 126.838 0.000 1 171 50 50 ALA H H 8.992 0.006 1 172 50 50 ALA C C 178.705 0.025 1 173 50 50 ALA CA C 51.673 0.019 1 174 50 50 ALA N N 125.508 0.000 1 175 51 51 ARG H H 9.019 0.002 1 176 51 51 ARG C C 178.490 0.006 1 177 51 51 ARG CA C 58.743 0.003 1 178 51 51 ARG CB C 30.154 0.050 1 179 51 51 ARG N N 126.680 0.000 1 180 52 52 GLU H H 9.475 0.005 1 181 52 52 GLU C C 177.690 0.002 1 182 52 52 GLU CA C 59.639 0.070 1 183 52 52 GLU CB C 29.522 0.099 1 184 52 52 GLU N N 116.109 0.000 1 185 53 53 THR H H 7.009 0.007 1 186 53 53 THR C C 176.108 0.036 1 187 53 53 THR CA C 60.854 0.004 1 188 53 53 THR CB C 71.200 0.079 1 189 53 53 THR N N 103.544 0.000 1 190 54 54 GLY H H 8.327 0.005 1 191 54 54 GLY C C 173.870 0.010 1 192 54 54 GLY CA C 45.824 0.052 1 193 54 54 GLY N N 111.025 0.000 1 194 55 55 LYS H H 7.751 0.002 1 195 55 55 LYS N N 119.744 0.000 1 196 57 57 LYS H H 8.278 0.002 1 197 57 57 LYS CA C 56.917 0.015 1 198 57 57 LYS CB C 33.615 0.012 1 199 57 57 LYS N N 118.834 0.000 1 200 58 58 GLY H H 8.638 0.002 1 201 58 58 GLY C C 172.373 0.011 1 202 58 58 GLY CA C 45.425 0.014 1 203 58 58 GLY N N 107.742 0.000 1 204 59 59 TYR H H 6.963 0.003 1 205 59 59 TYR C C 173.768 0.004 1 206 59 59 TYR CA C 54.962 0.016 1 207 59 59 TYR CB C 41.272 0.016 1 208 59 59 TYR N N 113.350 0.000 1 209 60 60 GLY H H 8.788 0.002 1 210 60 60 GLY C C 168.962 0.015 1 211 60 60 GLY CA C 45.410 0.031 1 212 60 60 GLY N N 107.169 0.000 1 213 61 61 PHE H H 8.289 0.001 1 214 61 61 PHE C C 174.050 0.003 1 215 61 61 PHE CA C 56.102 0.000 1 216 61 61 PHE CB C 43.940 0.010 1 217 61 61 PHE N N 113.686 0.000 1 218 62 62 CYS H H 8.618 0.003 1 219 62 62 CYS C C 171.468 0.007 1 220 62 62 CYS CB C 28.113 0.053 1 221 62 62 CYS N N 123.859 0.000 1 222 63 63 GLU H H 8.914 0.002 1 223 63 63 GLU C C 174.422 0.017 1 224 63 63 GLU CA C 55.316 0.030 1 225 63 63 GLU CB C 32.531 0.020 1 226 63 63 GLU N N 131.968 0.000 1 227 64 64 TYR H H 8.938 0.004 1 228 64 64 TYR C C 175.088 0.027 1 229 64 64 TYR CA C 58.366 0.086 1 230 64 64 TYR CB C 40.781 0.001 1 231 64 64 TYR N N 126.312 0.000 1 232 65 65 GLN H H 9.985 0.002 1 233 65 65 GLN C C 176.238 0.009 1 234 65 65 GLN CA C 57.852 0.040 1 235 65 65 GLN CB C 29.605 0.089 1 236 65 65 GLN N N 115.705 0.000 1 237 66 66 ASP H H 7.501 0.003 1 238 66 66 ASP C C 174.426 0.001 1 239 66 66 ASP CA C 52.567 0.019 1 240 66 66 ASP CB C 42.952 0.031 1 241 66 66 ASP N N 110.975 0.000 1 242 67 67 GLN H H 8.873 0.002 1 243 67 67 GLN C C 177.780 0.014 1 244 67 67 GLN CA C 58.528 0.018 1 245 67 67 GLN CB C 29.176 0.084 1 246 67 67 GLN N N 119.691 0.000 1 247 68 68 GLU H H 9.060 0.001 1 248 68 68 GLU C C 179.562 0.005 1 249 68 68 GLU CA C 60.312 0.011 1 250 68 68 GLU CB C 28.686 0.018 1 251 68 68 GLU N N 120.671 0.000 1 252 69 69 THR H H 8.531 0.003 1 253 69 69 THR C C 175.298 0.003 1 254 69 69 THR N N 118.190 0.000 1 255 70 70 ALA H H 7.022 0.005 1 256 70 70 ALA C C 179.176 0.018 1 257 70 70 ALA CA C 55.721 0.020 1 258 70 70 ALA CB C 17.476 0.076 1 259 70 70 ALA N N 124.427 0.000 1 260 71 71 LEU H H 8.229 0.005 1 261 71 71 LEU C C 180.079 0.008 1 262 71 71 LEU CA C 58.037 0.033 1 263 71 71 LEU CB C 41.281 0.034 1 264 71 71 LEU N N 117.724 0.000 1 265 72 72 SER H H 7.846 0.003 1 266 72 72 SER C C 177.485 0.002 1 267 72 72 SER CB C 60.900 0.004 1 268 72 72 SER N N 115.624 0.000 1 269 73 73 ALA H H 8.391 0.005 1 270 73 73 ALA C C 179.774 0.003 1 271 73 73 ALA CA C 55.924 0.024 1 272 73 73 ALA CB C 19.100 0.006 1 273 73 73 ALA N N 124.386 0.055 1 274 74 74 MET H H 7.932 0.003 1 275 74 74 MET C C 177.758 0.009 1 276 74 74 MET CA C 60.021 0.062 1 277 74 74 MET CB C 33.557 0.021 1 278 74 74 MET N N 117.009 0.000 1 279 75 75 ARG H H 7.876 0.004 1 280 75 75 ARG C C 178.432 0.013 1 281 75 75 ARG CA C 58.897 0.017 1 282 75 75 ARG CB C 31.166 0.010 1 283 75 75 ARG N N 116.121 0.000 1 284 76 76 ASN H H 8.539 0.004 1 285 76 76 ASN C C 176.472 0.032 1 286 76 76 ASN CA C 55.393 0.012 1 287 76 76 ASN CB C 40.179 0.033 1 288 76 76 ASN N N 113.774 0.000 1 289 77 77 LEU H H 8.602 0.005 1 290 77 77 LEU C C 176.769 0.001 1 291 77 77 LEU CA C 54.857 0.022 1 292 77 77 LEU CB C 42.494 0.026 1 293 77 77 LEU N N 117.154 0.000 1 294 78 78 ASN H H 6.810 0.004 1 295 78 78 ASN C C 176.393 0.001 1 296 78 78 ASN CA C 56.398 0.006 1 297 78 78 ASN CB C 39.088 0.040 1 298 78 78 ASN N N 115.417 0.000 1 299 79 79 GLY H H 9.065 0.005 1 300 79 79 GLY C C 173.425 0.022 1 301 79 79 GLY CA C 45.479 0.037 1 302 79 79 GLY N N 117.594 0.030 1 303 80 80 ARG H H 7.752 0.003 1 304 80 80 ARG C C 175.511 0.012 1 305 80 80 ARG CA C 55.412 0.064 1 306 80 80 ARG CB C 30.172 0.067 1 307 80 80 ARG N N 122.070 0.000 1 308 81 81 GLU H H 8.590 0.002 1 309 81 81 GLU C C 176.529 0.003 1 310 81 81 GLU CA C 56.502 0.068 1 311 81 81 GLU N N 126.787 0.000 1 312 82 82 PHE H H 9.354 0.005 1 313 82 82 PHE CB C 41.516 0.021 1 314 82 82 PHE N N 126.922 0.000 1 315 83 83 SER H H 8.877 0.002 1 316 83 83 SER C C 175.007 0.022 1 317 83 83 SER CA C 57.900 0.091 1 318 83 83 SER N N 123.003 0.000 1 319 84 84 GLY H H 8.596 0.005 1 320 84 84 GLY C C 173.959 0.017 1 321 84 84 GLY CA C 45.126 0.025 1 322 84 84 GLY N N 104.024 0.000 1 323 85 85 ARG H H 7.820 0.003 1 324 85 85 ARG C C 174.086 0.079 1 325 85 85 ARG CA C 53.721 0.013 1 326 85 85 ARG CB C 32.784 0.038 1 327 85 85 ARG N N 120.317 0.000 1 328 86 86 ALA H H 8.301 0.005 1 329 86 86 ALA C C 177.253 0.011 1 330 86 86 ALA CA C 50.912 0.004 1 331 86 86 ALA CB C 18.385 0.075 1 332 86 86 ALA N N 124.107 0.000 1 333 87 87 LEU H H 8.972 0.003 1 334 87 87 LEU C C 176.640 0.009 1 335 87 87 LEU CA C 55.635 0.003 1 336 87 87 LEU CB C 42.468 0.023 1 337 87 87 LEU N N 127.185 0.000 1 338 88 88 ARG H H 8.044 0.004 1 339 88 88 ARG C C 174.946 0.001 1 340 88 88 ARG CA C 53.991 0.053 1 341 88 88 ARG N N 123.432 0.000 1 342 89 89 VAL H H 8.873 0.001 1 343 89 89 VAL C C 174.144 0.012 1 344 89 89 VAL CA C 61.118 0.070 1 345 89 89 VAL CB C 34.117 0.009 1 346 89 89 VAL N N 126.006 0.000 1 347 90 90 ASP H H 9.349 0.003 1 348 90 90 ASP C C 175.115 0.006 1 349 90 90 ASP CA C 51.876 0.001 1 350 90 90 ASP CB C 45.745 0.007 1 351 90 90 ASP N N 126.773 0.000 1 352 91 91 ASN H H 9.244 0.006 1 353 91 91 ASN C C 175.506 0.008 1 354 91 91 ASN CA C 54.619 0.014 1 355 91 91 ASN CB C 39.334 0.001 1 356 91 91 ASN N N 120.472 0.000 1 357 92 92 ALA H H 8.549 0.003 1 358 92 92 ALA C C 175.890 0.027 1 359 92 92 ALA CA C 53.280 0.035 1 360 92 92 ALA N N 125.909 0.000 1 361 93 93 ALA H H 8.089 0.006 1 362 93 93 ALA C C 177.849 0.003 1 363 93 93 ALA CA C 52.288 0.003 1 364 93 93 ALA N N 118.221 0.030 1 365 94 94 SER H H 7.675 0.011 1 366 94 94 SER N N 114.301 0.000 1 367 95 95 GLU H H 8.688 0.003 1 368 95 95 GLU C C 178.078 0.012 1 369 95 95 GLU CA C 59.036 0.066 1 370 95 95 GLU CB C 29.394 0.001 1 371 95 95 GLU N N 123.243 0.000 1 372 96 96 LYS H H 8.134 0.005 1 373 96 96 LYS C C 177.891 0.005 1 374 96 96 LYS CA C 58.032 0.010 1 375 96 96 LYS CB C 32.432 0.000 1 376 96 96 LYS N N 118.084 0.000 1 377 97 97 ASN H H 7.712 0.012 1 378 97 97 ASN C C 176.217 0.004 1 379 97 97 ASN CA C 54.409 0.007 1 380 97 97 ASN CB C 38.349 0.014 1 381 97 97 ASN N N 117.511 0.000 1 382 98 98 LYS H H 8.217 0.006 1 383 98 98 LYS C C 178.632 0.019 1 384 98 98 LYS CB C 32.412 0.019 1 385 98 98 LYS N N 121.120 0.000 1 386 99 99 GLU H H 8.062 0.009 1 387 99 99 GLU CA C 58.519 0.073 1 388 99 99 GLU CB C 29.457 0.096 1 389 99 99 GLU N N 119.706 0.000 1 390 100 100 GLU H H 8.151 0.002 1 391 100 100 GLU CA C 58.629 0.036 1 392 100 100 GLU CB C 29.570 0.017 1 393 100 100 GLU N N 120.917 0.000 1 394 101 101 LEU H H 8.094 0.003 1 395 101 101 LEU C C 178.850 0.031 1 396 101 101 LEU CA C 56.920 0.013 1 397 101 101 LEU CB C 41.641 0.008 1 398 101 101 LEU N N 120.940 0.000 1 399 102 102 LYS H H 7.820 0.006 1 400 102 102 LYS C C 178.193 0.017 1 401 102 102 LYS CA C 58.227 0.032 1 402 102 102 LYS CB C 32.458 0.007 1 403 102 102 LYS N N 119.764 0.000 1 404 103 103 SER H H 7.858 0.007 1 405 103 103 SER C C 174.877 0.015 1 406 103 103 SER CA C 63.491 0.038 1 407 103 103 SER CB C 59.464 0.005 1 408 103 103 SER N N 114.700 0.000 1 409 104 104 LEU H H 7.695 0.010 1 410 104 104 LEU C C 177.954 0.008 1 411 104 104 LEU CA C 55.795 0.019 1 412 104 104 LEU CB C 42.305 0.022 1 413 104 104 LEU N N 122.552 0.000 1 414 105 105 GLY H H 8.017 0.007 1 415 105 105 GLY C C 174.342 0.048 1 416 105 105 GLY CA C 45.386 0.012 1 417 105 105 GLY N N 107.681 0.000 1 418 106 106 THR H H 8.034 0.004 1 419 106 106 THR CA C 69.700 0.008 1 420 106 106 THR CB C 61.651 0.072 1 421 106 106 THR N N 112.680 0.000 1 422 107 107 GLY H H 8.074 0.004 1 423 107 107 GLY N N 117.326 0.000 1 stop_ save_