data_30031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Microtubule-Targeting COS Domain of MID1 ; _BMRB_accession_number 30031 _BMRB_flat_file_name bmr30031.str _Entry_type original _Submission_date 2016-03-05 _Accession_date 2016-03-05 _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 Wright K. M. . 2 Du H. . . 3 Dagnachew M. . . 4 Massiah M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 313 "13C chemical shifts" 231 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-17 update BMRB 'update entry citation' 2016-07-06 original author 'original release' stop_ _Original_release_date 2016-07-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the microtubule-targeting COS domain of MID1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27367845 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright K. M. . 2 Du H. . . 3 Dagnachew M. . . 4 Massiha M. A. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 283 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3089 _Page_last 3102 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E3 ubiquitin-protein ligase Midline-1 (E.C.6.3.2.-)' _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 6926.834 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; LKENDHARFLQTAKNITERV SMATASSQVLIPEINLNDTF DTFALDFSREKKLLECLDYL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 LYS 3 3 GLU 4 4 ASN 5 5 ASP 6 6 HIS 7 7 ALA 8 8 ARG 9 9 PHE 10 10 LEU 11 11 GLN 12 12 THR 13 13 ALA 14 14 LYS 15 15 ASN 16 16 ILE 17 17 THR 18 18 GLU 19 19 ARG 20 20 VAL 21 21 SER 22 22 MET 23 23 ALA 24 24 THR 25 25 ALA 26 26 SER 27 27 SER 28 28 GLN 29 29 VAL 30 30 LEU 31 31 ILE 32 32 PRO 33 33 GLU 34 34 ILE 35 35 ASN 36 36 LEU 37 37 ASN 38 38 ASP 39 39 THR 40 40 PHE 41 41 ASP 42 42 THR 43 43 PHE 44 44 ALA 45 45 LEU 46 46 ASP 47 47 PHE 48 48 SER 49 49 ARG 50 50 GLU 51 51 LYS 52 52 LYS 53 53 LEU 54 54 LEU 55 55 GLU 56 56 CYS 57 57 LEU 58 58 ASP 59 59 TYR 60 60 LEU 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 'MID1, FXY, RNF59, TRIM18, XPRF' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM TRIS, 10 mM beta-mercaptoethanol, 0.2 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . TRIS 50 mM 'natural abundance' beta-mercaptoethanol 10 mM 'natural abundance' 'sodium azide' 0.2 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'Agilent DD2 600 MHz' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _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' 50 . mM pH 7.8 . pH pressure 1 . atm temperature 310 . 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-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 2 2 LYS H H 8.25 0.003 1 2 2 2 LYS HA H 4.29 0.004 1 3 2 2 LYS HB2 H 1.90 0.003 . 4 2 2 LYS HB3 H 1.90 0.003 . 5 2 2 LYS HG2 H 2.24 0.002 . 6 2 2 LYS HG3 H 2.24 0.002 . 7 2 2 LYS HD2 H 1.74 0.003 . 8 2 2 LYS HD3 H 1.74 0.003 . 9 2 2 LYS C C 176.3 0.03 1 10 2 2 LYS CA C 56.86 0.03 1 11 2 2 LYS CB C 32.79 0.04 1 12 2 2 LYS CG C 24.85 0.02 1 13 2 2 LYS CD C 29.20 0.02 1 14 2 2 LYS N N 119.2 0.01 1 15 3 3 GLU H H 8.175 0.004 1 16 3 3 GLU HA H 4.52 0.002 1 17 3 3 GLU HB2 H 2.061 0.004 . 18 3 3 GLU HB3 H 2.061 0.004 . 19 3 3 GLU HG2 H 2.241 0.002 . 20 3 3 GLU HG3 H 2.241 0.002 . 21 3 3 GLU C C 176 0.02 1 22 3 3 GLU CA C 56.87 0.03 1 23 3 3 GLU CB C 29.93 0.03 1 24 3 3 GLU CG C 36.56 0.03 1 25 3 3 GLU N N 119.5 0.01 1 26 4 4 ASN H H 8.17 0.003 1 27 4 4 ASN HA H 4.68 0.004 1 28 4 4 ASN HB2 H 2.79 0.002 . 29 4 4 ASN HB3 H 2.79 0.002 . 30 4 4 ASN C C 174.1 0.01 1 31 4 4 ASN CA C 53.36 0.04 1 32 4 4 ASN CB C 39.67 0.03 1 33 4 4 ASN N N 118.7 0.00 1 34 5 5 ASP H H 8.18 0.003 1 35 5 5 ASP HA H 4.80 0.003 1 36 5 5 ASP HB2 H 2.73 0.003 . 37 5 5 ASP HB3 H 2.63 0.002 . 38 5 5 ASP C C 176.4 0.01 1 39 5 5 ASP CA C 54.56 0.03 1 40 5 5 ASP CB C 41.28 0.01 1 41 5 5 ASP N N 119.9 0.01 1 42 6 6 HIS H H 8.317 0.003 1 43 6 6 HIS HA H 4.38 0.003 1 44 6 6 HIS HB2 H 3.364 0.003 . 45 6 6 HIS HB3 H 3.25 0.002 . 46 6 6 HIS C C 175.3 0.02 1 47 6 6 HIS CA C 56.02 0.02 1 48 6 6 HIS CB C 29.10 0.01 1 49 6 6 HIS N N 118.8 0.01 1 50 7 7 ALA H H 8.14 0.002 1 51 7 7 ALA HA H 4.16 0.001 1 52 7 7 ALA HB H 1.47 0.001 1 53 7 7 ALA C C 179.6 0.02 1 54 7 7 ALA CA C 54.85 0.02 1 55 7 7 ALA CB C 18.70 0.01 1 56 7 7 ALA N N 122.5 0.01 1 57 8 8 ARG H H 8.24 0.002 1 58 8 8 ARG HA H 4.19 0.003 1 59 8 8 ARG HB2 H 1.89 0.003 . 60 8 8 ARG HB3 H 1.89 0.003 . 61 8 8 ARG HG2 H 1.56 0.004 . 62 8 8 ARG HG3 H 1.56 0.004 . 63 8 8 ARG HD2 H 3.17 0.003 . 64 8 8 ARG C C 178.5 0.02 1 65 8 8 ARG CA C 58.63 0.02 1 66 8 8 ARG CB C 29.59 0.01 1 67 8 8 ARG CG C 27.01 0.01 1 68 8 8 ARG CD C 43.76 0.02 1 69 8 8 ARG N N 118.9 0.00 1 70 9 9 PHE H H 8.09 0.002 1 71 9 9 PHE HA H 4.34 0.001 1 72 9 9 PHE HB2 H 3.31 0.002 . 73 9 9 PHE HB3 H 3.20 0.002 . 74 9 9 PHE HD1 H 7.208 0.004 . 75 9 9 PHE HD2 H 7.208 0.004 . 76 9 9 PHE HE1 H 6.708 0.00 . 77 9 9 PHE HE2 H 6.708 0.00 . 78 9 9 PHE C C 178.3 0.01 1 79 9 9 PHE CA C 60.76 0.02 1 80 9 9 PHE CB C 39.11 0.03 1 81 9 9 PHE CD1 C 130.27 0.05 . 82 9 9 PHE CD2 C 130.27 0.05 . 83 9 9 PHE CE1 C 129.43 0.05 . 84 9 9 PHE CE2 C 129.43 0.05 . 85 9 9 PHE N N 120.4 0.01 1 86 10 10 LEU H H 8.05 0.002 1 87 10 10 LEU HA H 3.91 0.003 1 88 10 10 LEU HB2 H 1.82 0.004 . 89 10 10 LEU HB3 H 1.66 0.004 . 90 10 10 LEU HG H 1.68 0.003 1 91 10 10 LEU HD1 H 1.02 0.002 . 92 10 10 LEU HD2 H 0.958 0.001 . 93 10 10 LEU C C 178.8 0.01 1 94 10 10 LEU CA C 57.61 0.02 1 95 10 10 LEU CB C 41.58 0.02 1 96 10 10 LEU CG C 27.14 0.03 1 97 10 10 LEU CD1 C 24.97 0.03 . 98 10 10 LEU CD2 C 23.56 0.03 . 99 10 10 LEU N N 118.9 0.02 1 100 11 11 GLN H H 8.06 0.003 1 101 11 11 GLN HA H 3.99 0.002 1 102 11 11 GLN HB2 H 2.18 0.004 . 103 11 11 GLN HB3 H 2.18 0.004 . 104 11 11 GLN HG2 H 2.41 0.005 . 105 11 11 GLN HG3 H 2.41 0.005 . 106 11 11 GLN C C 178.4 0.02 1 107 11 11 GLN CA C 58.74 0.02 1 108 11 11 GLN CB C 28.50 0.03 1 109 11 11 GLN CG C 34.05 0.04 1 110 11 11 GLN N N 117.8 0.01 1 111 12 12 THR H H 7.97 0.002 1 112 12 12 THR HA H 3.99 0.002 1 113 12 12 THR HB H 4.21 0.003 1 114 12 12 THR HG2 H 1.28 0.005 1 115 12 12 THR C C 175.8 0.01 1 116 12 12 THR CA C 66.75 0.01 1 117 12 12 THR CB C 68.51 0.02 1 118 12 12 THR CG2 C 21.92 0.02 1 119 12 12 THR N N 117.3 0.00 1 120 13 13 ALA H H 8.38 0.002 1 121 13 13 ALA HA H 3.82 0.002 1 122 13 13 ALA HB H 1.30 0.001 1 123 13 13 ALA C C 179.4 0.01 1 124 13 13 ALA CA C 55.61 0.01 1 125 13 13 ALA CB C 18.03 0.02 1 126 13 13 ALA N N 123 0.01 1 127 14 14 LYS H H 8.17 0.003 1 128 14 14 LYS HA H 4.01 0.003 1 129 14 14 LYS HB2 H 1.94 0.004 . 130 14 14 LYS HB3 H 1.94 0.004 . 131 14 14 LYS HG2 H 1.47 0.005 . 132 14 14 LYS HG3 H 1.47 0.005 . 133 14 14 LYS HD2 H 1.68 0.006 . 134 14 14 LYS HD3 H 1.68 0.005 . 135 14 14 LYS HE2 H 2.97 0.006 . 136 14 14 LYS HE3 H 2.97 0.006 . 137 14 14 LYS C C 178.4 0.02 1 138 14 14 LYS CA C 59.44 0.02 1 139 14 14 LYS CB C 32.13 0.03 1 140 14 14 LYS CG C 24.97 0.03 1 141 14 14 LYS CD C 29.20 0.04 1 142 14 14 LYS CE C 42.33 0.04 1 143 14 14 LYS N N 118.6 0.01 1 144 15 15 ASN H H 8.16 0.003 1 145 15 15 ASN HA H 4.47 0.001 1 146 15 15 ASN HB2 H 3.16 0.001 . 147 15 15 ASN HB3 H 2.96 0.001 . 148 15 15 ASN HD21 H 7.60 0.003 . 149 15 15 ASN HD22 H 6.92 0.003 . 150 15 15 ASN C C 178.4 0.01 1 151 15 15 ASN CA C 55.91 0.02 1 152 15 15 ASN CB C 38.12 0.02 1 153 16 16 ILE H H 8.39 0.003 1 154 16 16 ILE HA H 3.74 0.002 1 155 16 16 ILE HB H 2.01 0.003 1 156 16 16 ILE HG12 H 1.88 0.003 . 157 16 16 ILE HG13 H 1.21 0.003 . 158 16 16 ILE HG2 H 0.90 0.005 1 159 16 16 ILE HD1 H 0.82 0.005 1 160 16 16 ILE C C 177.7 0.02 1 161 16 16 ILE CA C 65.3 0.01 1 162 16 16 ILE CB C 37.92 0.02 1 163 16 16 ILE CG1 C 29.2 0.02 1 164 16 16 ILE CG2 C 17.69 0.03 1 165 16 16 ILE CD1 C 13.84 0.03 1 166 16 16 ILE N N 120.1 0.01 1 167 17 17 THR H H 8.23 0.002 1 168 17 17 THR HA H 3.84 0.002 1 169 17 17 THR HB H 4.30 0.001 1 170 17 17 THR HG2 H 1.30 0.003 1 171 17 17 THR C C 177.1 0.01 1 172 17 17 THR CA C 66.92 0.02 1 173 17 17 THR CB C 68.18 0.02 1 174 17 17 THR CG2 C 22.07 0.03 1 175 17 17 THR N N 113.7 0.00 1 176 18 18 GLU H H 8.08 0.003 1 177 18 18 GLU HA H 4.12 0.002 1 178 18 18 GLU HB2 H 2.19 0.003 . 179 18 18 GLU HB3 H 2.19 0.003 . 180 18 18 GLU HG2 H 2.43 0.004 . 181 18 18 GLU HG3 H 2.43 0.004 . 182 18 18 GLU C C 178.8 0.02 1 183 18 18 GLU CA C 59.44 0.03 1 184 18 18 GLU CB C 29.8 0.03 1 185 18 18 GLU CG C 36.06 0.03 1 186 18 18 GLU N N 122 0.01 1 187 19 19 ARG H H 7.87 0.004 1 188 19 19 ARG HA H 4.17 0.003 1 189 19 19 ARG HB2 H 2.193 0.003 . 190 19 19 ARG HB3 H 2.193 0.003 . 191 19 19 ARG HG2 H 1.84 0.004 . 192 19 19 ARG HG3 H 1.84 0.004 . 193 19 19 ARG HD2 H 3.19 0.003 . 194 19 19 ARG HD3 H 3.19 0.003 . 195 19 19 ARG C C 176.4 0.02 1 196 19 19 ARG CA C 58.93 0.03 1 197 19 19 ARG CB C 30.22 0.04 1 198 19 19 ARG CG C 27.41 0.04 1 199 19 19 ARG CD C 43.29 0.03 1 200 19 19 ARG N N 119.1 0.02 1 201 20 20 VAL H H 8.37 0.002 1 202 20 20 VAL HA H 3.71 0.003 1 203 20 20 VAL HB H 2.20 0.003 1 204 20 20 VAL HG1 H 1.04 0.004 . 205 20 20 VAL HG2 H 0.95 0.005 . 206 20 20 VAL C C 177.7 0.01 1 207 20 20 VAL CA C 65.98 0.03 1 208 20 20 VAL CB C 31.92 0.04 1 209 20 20 VAL CG1 C 22.71 0.03 . 210 20 20 VAL CG2 C 21.68 0.03 . 211 20 20 VAL N N 118.6 0.00 1 212 21 21 SER H H 8.29 0.003 1 213 21 21 SER HA H 4.29 0.003 1 214 21 21 SER HB2 H 4.02 0.004 . 215 21 21 SER HB3 H 4.02 0.004 . 216 21 21 SER C C 176.5 0.02 1 217 21 21 SER CA C 61.03 0.01 1 218 21 21 SER CB C 63.2 0.03 1 219 21 21 SER N N 116.1 0.01 1 220 22 22 MET H H 7.99 0.003 1 221 22 22 MET HA H 4.31 0.002 1 222 22 22 MET HB2 H 2.22 0.004 . 223 22 22 MET HB3 H 2.22 0.004 . 224 22 22 MET HG2 H 2.768 0.004 . 225 22 22 MET HG3 H 2.62 0.004 . 226 22 22 MET HE H 1.55 0.005 1 227 22 22 MET C C 177.9 0.01 1 228 22 22 MET CA C 57.6 0.02 1 229 22 22 MET CB C 32.87 0.03 1 230 22 22 MET CG C 32.25 0.04 1 231 22 22 MET N N 120 0.00 1 232 23 23 ALA H H 8.01 0.002 1 233 23 23 ALA HA H 4.31 0.002 1 234 23 23 ALA HB H 1.56 0.003 1 235 23 23 ALA C C 179.3 0.02 1 236 23 23 ALA CA C 54.33 0.03 1 237 23 23 ALA CB C 19.18 0.03 1 238 23 23 ALA N N 122.4 0.01 1 239 24 24 THR H H 8.10 0.003 1 240 24 24 THR HA H 3.99 0.004 1 241 24 24 THR HB H 4.331 0.004 1 242 24 24 THR HG2 H 1.261 0.005 1 243 24 24 THR C C 176.1 0.03 1 244 24 24 THR CA C 63.4 0.03 1 245 24 24 THR CB C 69.33 0.03 1 246 24 24 THR CG2 C 21.76 0.04 1 247 24 24 THR N N 109.7 0.02 1 248 25 25 ALA H H 7.87 0.003 1 249 25 25 ALA HA H 4.29 0.002 1 250 25 25 ALA HB H 1.52 0.004 1 251 25 25 ALA C C 178.6 0.02 1 252 25 25 ALA CA C 52.93 0.02 1 253 25 25 ALA CB C 18.90 0.03 1 254 25 25 ALA N N 124.5 0.02 1 255 26 26 SER H H 7.96 0.002 1 256 26 26 SER HA H 4.48 0.002 1 257 26 26 SER HB2 H 3.96 0.004 . 258 26 26 SER HB3 H 3.96 0.004 . 259 26 26 SER C C 174.7 0.01 1 260 26 26 SER CA C 58.87 0.03 1 261 26 26 SER CB C 63.79 0.04 1 262 26 26 SER N N 112.3 0.00 1 263 27 27 SER H H 7.98 0.003 1 264 27 27 SER HA H 4.44 0.003 1 265 27 27 SER HB2 H 3.97 0.004 . 266 27 27 SER HB3 H 3.97 0.004 . 267 27 27 SER C C 174.2 0.01 1 268 27 27 SER CA C 59.05 0.03 1 269 27 27 SER CB C 63.12 0.03 1 270 27 27 SER N N 116.2 0.01 1 271 28 28 GLN H H 7.85 0.003 1 272 28 28 GLN HA H 4.39 0.003 1 273 28 28 GLN HB2 H 2.14 0.002 . 274 28 28 GLN HB3 H 2.02 0.002 . 275 28 28 GLN HG2 H 2.43 0.004 . 276 28 28 GLN HG3 H 2.43 0.004 . 277 28 28 GLN C C 175.5 0.03 1 278 28 28 GLN CA C 56.17 0.03 1 279 28 28 GLN CB C 29.37 0.04 1 280 28 28 GLN CG C 34.05 0.04 1 281 28 28 GLN N N 119.9 0.01 1 282 29 29 VAL H H 7.85 0.003 1 283 29 29 VAL HA H 4.12 0.004 1 284 29 29 VAL HB H 2.03 0.004 1 285 29 29 VAL HG1 H 0.95 0.006 . 286 29 29 VAL HG2 H 0.916 0.006 . 287 29 29 VAL C C 175.1 0.02 1 288 29 29 VAL CA C 62.21 0.01 1 289 29 29 VAL CB C 32.89 0.03 1 290 29 29 VAL CG1 C 21.33 0.03 . 291 29 29 VAL CG2 C 20.78 0.04 . 292 29 29 VAL N N 119.1 0.01 1 293 30 30 LEU H H 8.04 0.003 1 294 30 30 LEU HA H 4.42 0.004 1 295 30 30 LEU HB2 H 1.63 0.004 . 296 30 30 LEU HB3 H 1.54 0.004 . 297 30 30 LEU HG H 1.63 0.005 1 298 30 30 LEU HD1 H 0.93 0.006 . 299 30 30 LEU HD2 H 0.84 0.006 . 300 30 30 LEU C C 176 0.01 1 301 30 30 LEU CA C 54.92 0.02 1 302 30 30 LEU CB C 42.90 0.03 1 303 30 30 LEU CG C 27.15 0.04 1 304 30 30 LEU CD1 C 24.97 0.04 . 305 30 30 LEU CD2 C 23.95 0.03 . 306 30 30 LEU N N 125.4 0.00 1 307 31 31 ILE H H 7.87 0.003 1 308 31 31 ILE HA H 4.34 0.002 1 309 31 31 ILE HB H 1.93 0.003 1 310 31 31 ILE HG12 H 1.58 0.004 . 311 31 31 ILE HG13 H 1.19 0.003 . 312 31 31 ILE HG2 H 0.98 0.005 1 313 31 31 ILE HD1 H 0.86 0.006 1 314 31 31 ILE CA C 58.87 0.02 1 315 31 31 ILE CB C 38.14 0.04 1 316 31 31 ILE CG1 C 27.29 0.03 1 317 31 31 ILE CG2 C 17.06 0.04 1 318 31 31 ILE CD1 C 12.68 0.03 1 319 31 31 ILE N N 121 0.00 1 320 32 32 PRO HA H 4.27 0.003 1 321 32 32 PRO HB2 H 2.28 0.003 . 322 32 32 PRO HB3 H 1.91 0.004 . 323 32 32 PRO HG2 H 2.02 0.005 . 324 32 32 PRO HG3 H 1.89 0.004 . 325 32 32 PRO HD2 H 3.87 0.003 . 326 32 32 PRO HD3 H 3.57 0.003 . 327 32 32 PRO C C 175.8 0.01 1 328 32 32 PRO CA C 63.04 0.02 1 329 32 32 PRO CB C 32.28 0.03 1 330 32 32 PRO CG C 27.1 0.04 1 331 32 32 PRO CD C 50.76 0.04 1 332 33 33 GLU H H 8.08 0.002 1 333 33 33 GLU HA H 4.27 0.003 1 334 33 33 GLU HB2 H 2.01 0.003 . 335 33 33 GLU HB3 H 1.93 0.002 . 336 33 33 GLU HG2 H 2.31 0.004 . 337 33 33 GLU HG3 H 2.19 0.003 . 338 33 33 GLU C C 176.1 0.01 1 339 33 33 GLU CA C 56.33 0.03 1 340 33 33 GLU CB C 29.80 0.03 1 341 33 33 GLU CG C 36.40 0.04 1 342 33 33 GLU N N 118.6 0.01 1 343 34 34 ILE H H 7.84 0.002 1 344 34 34 ILE HA H 4.20 0.001 1 345 34 34 ILE HB H 1.79 0.003 1 346 34 34 ILE HG12 H 1.45 0.003 . 347 34 34 ILE HG13 H 1.10 0.002 . 348 34 34 ILE HG2 H 0.85 0.004 1 349 34 34 ILE HD1 H 0.81 0.006 1 350 34 34 ILE C C 174.6 0.02 1 351 34 34 ILE CA C 60.57 0.03 1 352 34 34 ILE CB C 39.76 0.04 1 353 34 34 ILE CG1 C 27.24 0.02 1 354 34 34 ILE CG2 C 17.46 0.03 1 355 34 34 ILE CD1 C 13.58 0.04 1 356 34 34 ILE N N 122 0.00 1 357 35 35 ASN H H 8.46 0.004 1 358 35 35 ASN HA H 4.85 0.001 1 359 35 35 ASN HB2 H 2.94 0.002 . 360 35 35 ASN HB3 H 2.69 0.002 . 361 35 35 ASN HD21 H 7.56 0.004 . 362 35 35 ASN HD22 H 6.92 0.003 . 363 35 35 ASN C C 175.5 0.02 1 364 35 35 ASN CA C 52.48 0.03 1 365 35 35 ASN CB C 39.35 0.01 1 366 35 35 ASN N N 123 0.01 1 367 36 36 LEU H H 8.57 0.001 1 368 36 36 LEU HA H 4.16 0.001 1 369 36 36 LEU HB2 H 1.68 0.003 . 370 36 36 LEU HB3 H 1.54 0.003 . 371 36 36 LEU HD1 H 0.92 0.005 . 372 36 36 LEU HD2 H 0.834 0.005 . 373 36 36 LEU C C 177.5 0.03 1 374 36 36 LEU CA C 56.55 0.04 1 375 36 36 LEU CB C 42.09 0.03 1 376 36 36 LEU CG C 27.14 0.03 1 377 36 36 LEU CD1 C 25.5 0.04 . 378 36 36 LEU CD2 C 23.56 0.02 . 379 36 36 LEU N N 124.5 0.00 1 380 37 37 ASN H H 8.27 0.004 1 381 37 37 ASN HA H 4.46 0.003 1 382 37 37 ASN HB2 H 3.24 0.002 . 383 37 37 ASN HB3 H 2.84 0.002 . 384 37 37 ASN HD21 H 7.64 0.004 . 385 37 37 ASN HD22 H 6.91 0.005 . 386 37 37 ASN C C 176 0.01 1 387 37 37 ASN CA C 55.43 0.02 1 388 37 37 ASN CB C 38.79 0.04 1 389 37 37 ASN N N 117.2 0.01 1 390 38 38 ASP H H 8.03 0.004 1 391 38 38 ASP HA H 4.54 0.004 1 392 38 38 ASP HB2 H 2.71 0.005 . 393 38 38 ASP HB3 H 2.71 0.005 . 394 38 38 ASP C C 177.3 0.03 1 395 38 38 ASP CA C 55.67 0.02 1 396 38 38 ASP CB C 40.82 0.04 1 397 38 38 ASP N N 118.7 0.02 1 398 39 39 THR H H 7.85 0.001 1 399 39 39 THR HA H 4.12 0.002 1 400 39 39 THR HB H 4.03 0.001 1 401 39 39 THR HG2 H 1.02 0.003 1 402 39 39 THR C C 175.2 0.03 1 403 39 39 THR CA C 64.7 0.01 1 404 39 39 THR CB C 69.38 0.03 1 405 39 39 THR CG2 C 21.5 0.03 1 406 39 39 THR N N 114.6 0.00 1 407 40 40 PHE H H 8.21 0.002 1 408 40 40 PHE HA H 4.49 0.003 1 409 40 40 PHE HB2 H 3.27 0.004 . 410 40 40 PHE HB3 H 3.07 0.003 . 411 40 40 PHE HD1 H 7.24 0.00 . 412 40 40 PHE HD2 H 7.24 0.00 . 413 40 40 PHE HE1 H 7.46 0.00 . 414 40 40 PHE HE2 H 7.46 0.00 . 415 40 40 PHE HZ H 7.30 0.00 1 416 40 40 PHE C C 176.3 0.02 1 417 40 40 PHE CA C 59.04 0.03 1 418 40 40 PHE CB C 38.90 0.02 1 419 40 40 PHE CD1 C 131.89 0.05 . 420 40 40 PHE CD2 C 131.89 0.05 . 421 40 40 PHE CE1 C 130.03 0.06 . 422 40 40 PHE CE2 C 130.03 0.06 . 423 40 40 PHE N N 120.5 0.01 1 424 41 41 ASP H H 8.11 0.002 1 425 41 41 ASP HA H 4.52 0.003 1 426 41 41 ASP HB2 H 2.80 0.003 . 427 41 41 ASP HB3 H 2.72 0.004 . 428 41 41 ASP C C 177.3 0.01 1 429 41 41 ASP CA C 56.03 0.02 1 430 41 41 ASP CB C 41.14 0.02 1 431 41 41 ASP N N 119.5 0.00 1 432 42 42 THR H H 7.83 0.003 1 433 42 42 THR HA H 4.17 0.003 1 434 42 42 THR HB H 4.15 0.005 1 435 42 42 THR HG2 H 1.00 0.005 1 436 42 42 THR C C 174.7 0.02 1 437 42 42 THR CA C 63.37 0.02 1 438 42 42 THR CB C 69.5 0.04 1 439 42 42 THR CG2 C 21.53 0.03 1 440 42 42 THR N N 112 0.00 1 441 43 43 PHE H H 7.81 0.003 1 442 43 43 PHE HA H 4.53 0.002 1 443 43 43 PHE HB2 H 3.14 0.002 . 444 43 43 PHE HB3 H 3.05 0.004 . 445 43 43 PHE HD1 H 7.247 0.00 . 446 43 43 PHE HD2 H 7.247 0.00 . 447 43 43 PHE HE1 H 7.071 0.00 . 448 43 43 PHE HE2 H 7.071 0.00 . 449 43 43 PHE C C 175 0.02 1 450 43 43 PHE CA C 58.58 0.02 1 451 43 43 PHE CB C 39.76 0.03 1 452 43 43 PHE CD1 C 131.89 0.05 . 453 43 43 PHE CD2 C 131.89 0.05 . 454 43 43 PHE CE1 C 130.03 0.05 . 455 43 43 PHE CE2 C 130.03 0.05 . 456 43 43 PHE N N 121.5 0.01 1 457 44 44 ALA H H 7.94 0.003 1 458 44 44 ALA HA H 4.23 0.003 1 459 44 44 ALA HB H 1.27 0.005 1 460 44 44 ALA C C 176.9 0.02 1 461 44 44 ALA CA C 52.62 0.03 1 462 44 44 ALA CB C 19.25 0.01 1 463 44 44 ALA N N 124.1 0.01 1 464 45 45 LEU H H 7.75 0.004 1 465 45 45 LEU HA H 4.16 0.002 1 466 45 45 LEU HB2 H 1.57 0.002 . 467 45 45 LEU HB3 H 1.35 0.002 . 468 45 45 LEU HG H 1.60 0.004 1 469 45 45 LEU HD1 H 0.865 0.00 . 470 45 45 LEU HD2 H 0.865 0.00 . 471 45 45 LEU C C 176.5 0.01 1 472 45 45 LEU CA C 55.21 0.02 1 473 45 45 LEU CB C 42.19 0.04 1 474 45 45 LEU CG C 27.55 0.03 1 475 45 45 LEU CD1 C 25.52 0.02 . 476 45 45 LEU CD2 C 23.47 0.04 . 477 45 45 LEU N N 119.7 0.00 1 478 46 46 ASP H H 8.00 0.001 1 479 46 46 ASP HA H 4.61 0.002 1 480 46 46 ASP HB2 H 2.67 0.004 . 481 46 46 ASP HB3 H 2.59 0.003 . 482 46 46 ASP C C 176.2 0.00 1 483 46 46 ASP CA C 53.81 0.03 1 484 46 46 ASP CB C 41.3 0.04 1 485 46 46 ASP N N 120.4 0.01 1 486 47 47 PHE H H 8.09 0.002 1 487 47 47 PHE HA H 4.58 0.003 1 488 47 47 PHE HB2 H 3.22 0.004 . 489 47 47 PHE HB3 H 3.04 0.004 . 490 47 47 PHE HD1 H 7.251 0.00 . 491 47 47 PHE HD2 H 7.251 0.00 . 492 47 47 PHE HE1 H 6.99 0.00 . 493 47 47 PHE HE2 H 6.99 0.00 . 494 47 47 PHE C C 176 0.00 1 495 47 47 PHE CA C 58.37 0.02 1 496 47 47 PHE CB C 38.98 0.04 1 497 47 47 PHE CD1 C 130.27 0.05 . 498 47 47 PHE CD2 C 130.27 0.05 . 499 47 47 PHE CE1 C 129.43 0.05 . 500 47 47 PHE CE2 C 129.43 0.05 . 501 47 47 PHE N N 120.8 0.00 1 502 48 48 SER H H 8.24 0.003 1 503 48 48 SER HA H 4.35 0.003 1 504 48 48 SER HB2 H 3.90 0.002 . 505 48 48 SER HB3 H 3.84 0.002 . 506 48 48 SER C C 175.3 0.03 1 507 48 48 SER CA C 59.46 0.01 1 508 48 48 SER CB C 63.67 0.03 1 509 48 48 SER N N 116.3 0.00 1 510 49 49 ARG H H 8.05 0.003 1 511 49 49 ARG HA H 4.29 0.002 1 512 49 49 ARG HB2 H 1.87 0.004 . 513 49 49 ARG HB3 H 1.87 0.004 . 514 49 49 ARG HG2 H 1.65 0.005 . 515 49 49 ARG HG3 H 1.65 0.005 . 516 49 49 ARG HD2 H 3.22 0.005 . 517 49 49 ARG HD3 H 3.22 0.005 . 518 49 49 ARG C C 176.5 0.02 1 519 49 49 ARG CA C 56.92 0.02 1 520 49 49 ARG CB C 30.15 0.03 1 521 49 49 ARG CG C 27.55 0.04 1 522 49 49 ARG CD C 43.25 0.04 1 523 49 49 ARG N N 121.9 0.01 1 524 50 50 GLU H H 8.25 0.003 1 525 50 50 GLU HA H 4.15 0.002 1 526 50 50 GLU HB2 H 2.13 0.004 . 527 50 50 GLU HB3 H 1.93 0.005 . 528 50 50 GLU HG2 H 2.33 0.006 . 529 50 50 GLU HG3 H 2.33 0.006 . 530 50 50 GLU C C 179.6 0.00 1 531 50 50 GLU CA C 58.14 0.03 1 532 50 50 GLU CB C 29.92 0.04 1 533 50 50 GLU N N 120 0.02 1 534 51 51 LYS H H 7.97 0.003 1 535 51 51 LYS HA H 4.30 0.005 1 536 51 51 LYS HB2 H 1.89 0.006 . 537 51 51 LYS HB3 H 1.89 0.006 . 538 51 51 LYS HG2 H 1.68 0.004 . 539 51 51 LYS HG3 H 1.68 0.004 . 540 51 51 LYS HD2 H 1.466 0.006 . 541 51 51 LYS HD3 H 1.466 0.006 . 542 51 51 LYS HE2 H 2.99 0.006 . 543 51 51 LYS HE3 H 2.99 0.006 . 544 51 51 LYS C C 178.5 0.01 1 545 51 51 LYS CA C 56.93 0.04 1 546 51 51 LYS CB C 32.35 0.03 1 547 51 51 LYS CG C 25.27 0.05 1 548 51 51 LYS CD C 29.26 0.05 1 549 51 51 LYS CE C 42.54 0.06 1 550 51 51 LYS N N 119.2 0.02 1 551 52 52 LYS H H 8.11 0.004 1 552 52 52 LYS HA H 4.27 0.003 1 553 52 52 LYS HB2 H 1.89 0.00 . 554 52 52 LYS HB3 H 1.89 0.00 . 555 52 52 LYS HG2 H 1.68 0.00 . 556 52 52 LYS HG3 H 1.68 0.00 . 557 52 52 LYS HD2 H 1.49 0.004 . 558 52 52 LYS HD3 H 1.49 0.004 . 559 52 52 LYS HE2 H 2.99 0.00 . 560 52 52 LYS HE3 H 2.99 0.00 . 561 52 52 LYS C C 178.1 0.02 1 562 52 52 LYS CA C 57.14 0.04 1 563 52 52 LYS CB C 32.39 0.03 1 564 52 52 LYS CG C 24.86 0.05 1 565 52 52 LYS CD C 28.78 0.05 1 566 52 52 LYS N N 120.3 0.01 1 567 53 53 LEU H H 8.23 0.003 1 568 53 53 LEU HA H 4.01 0.003 1 569 53 53 LEU HB2 H 1.74 0.005 . 570 53 53 LEU HB3 H 1.74 0.005 . 571 53 53 LEU HD1 H 0.91 0.006 . 572 53 53 LEU HD2 H 0.91 0.006 . 573 53 53 LEU C C 178.7 0.03 1 574 53 53 LEU CA C 58.6 0.02 1 575 53 53 LEU CB C 41.56 0.04 1 576 53 53 LEU CD1 C 24.78 0.03 . 577 53 53 LEU N N 120.1 0.02 1 578 54 54 LEU H H 7.92 0.003 1 579 54 54 LEU HA H 4.06 0.00 1 580 54 54 LEU HB2 H 1.88 0.002 . 581 54 54 LEU HB3 H 1.65 0.004 . 582 54 54 LEU HD1 H 0.91 0.00 . 583 54 54 LEU HD2 H 0.91 0.00 . 584 54 54 LEU C C 177.2 0.02 1 585 54 54 LEU CA C 58.06 0.04 1 586 54 54 LEU CB C 41.23 0.00 1 587 54 54 LEU N N 117.3 0.02 1 588 55 55 GLU H H 7.96 0.004 1 589 55 55 GLU HA H 4.25 0.003 1 590 55 55 GLU HB2 H 1.88 0.004 . 591 55 55 GLU HB3 H 1.88 0.004 . 592 55 55 GLU HG2 H 2.27 0.004 . 593 55 55 GLU HG3 H 2.27 0.004 . 594 55 55 GLU CA C 58.68 0.03 1 595 55 55 GLU CB C 29.9 0.04 1 596 55 55 GLU N N 115.7 0.04 1 stop_ save_