data_11271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the C-terminal UBA Domain in the Human Ubiquilin 3 ; _BMRB_accession_number 11271 _BMRB_flat_file_name bmr11271.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Zhao C. . . 2 Kigawa T. . . 3 Sato M. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 261 "13C chemical shifts" 195 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the C-terminal UBA Domain in the Human Ubiquilin 3' _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 Zhao C. . . 2 Kigawa T. . . 3 Sato M. . . 4 Koshiba S. . . 5 Inoue M. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ubiquilin-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBA domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'UBA domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; GSSGSSGHFQVQLEQLRSMG FLNREANLQALIATGGDVDA AVEKLRQSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 HIS 9 PHE 10 GLN 11 VAL 12 GLN 13 LEU 14 GLU 15 GLN 16 LEU 17 ARG 18 SER 19 MET 20 GLY 21 PHE 22 LEU 23 ASN 24 ARG 25 GLU 26 ALA 27 ASN 28 LEU 29 GLN 30 ALA 31 LEU 32 ILE 33 ALA 34 THR 35 GLY 36 GLY 37 ASP 38 VAL 39 ASP 40 ALA 41 ALA 42 VAL 43 GLU 44 LYS 45 LEU 46 ARG 47 GLN 48 SER 49 SER 50 GLY 51 PRO 52 SER 53 SER 54 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2DAH "Solution Structure Of The C-Terminal Uba Domain In The Human Ubiquilin 3" 100.00 54 100.00 100.00 2.87e-28 DBJ BAK62003 "ubiquilin-3 [Pan troglodytes]" 77.78 655 97.62 97.62 7.49e-18 DBJ BAK63613 "ubiquilin-3 [Pan troglodytes]" 77.78 655 97.62 97.62 7.49e-18 GB AAF67143 "ubiquilin 3 [Homo sapiens]" 77.78 655 97.62 97.62 9.02e-18 GB AAG41675 "ubiquilin 3 [Homo sapiens]" 77.78 670 97.62 97.62 8.03e-18 GB AAH36743 "Ubiquilin 3 [Homo sapiens]" 77.78 655 97.62 97.62 9.02e-18 GB ABW03695 "ubiquilin 3 [synthetic construct]" 77.78 655 97.62 97.62 9.02e-18 GB EAW68790 "ubiquilin 3 [Homo sapiens]" 77.78 655 97.62 97.62 9.02e-18 REF NP_059509 "ubiquilin-3 [Homo sapiens]" 77.78 655 97.62 97.62 9.02e-18 REF XP_002822162 "PREDICTED: ubiquilin-3 [Pongo abelii]" 77.78 655 97.62 97.62 8.42e-18 REF XP_003254882 "PREDICTED: ubiquilin-3 [Nomascus leucogenys]" 77.78 655 97.62 97.62 7.27e-18 REF XP_003254883 "PREDICTED: ubiquilin-3 [Nomascus leucogenys]" 77.78 655 97.62 97.62 7.27e-18 REF XP_003312933 "PREDICTED: LOW QUALITY PROTEIN: ubiquilin-3 [Pan troglodytes]" 77.78 655 97.62 97.62 6.66e-18 SP Q9H347 "RecName: Full=Ubiquilin-3" 77.78 655 97.62 97.62 9.02e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050613-28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.80mM UBA domain U-15N, {13C;} 20mM d-Tris-HCl (pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.80 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9321 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.8 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'UBA domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 8 8 HIS HA H 4.442 0.030 1 2 8 8 HIS HB2 H 2.812 0.030 1 3 8 8 HIS HB3 H 2.812 0.030 1 4 8 8 HIS HD2 H 6.480 0.030 1 5 8 8 HIS HE1 H 7.684 0.030 1 6 8 8 HIS C C 175.815 0.300 1 7 8 8 HIS CA C 56.811 0.300 1 8 8 8 HIS CB C 30.773 0.300 1 9 8 8 HIS CD2 C 118.748 0.300 1 10 8 8 HIS CE1 C 138.363 0.300 1 11 9 9 PHE H H 8.416 0.030 1 12 9 9 PHE HA H 5.085 0.030 1 13 9 9 PHE HB2 H 2.834 0.030 2 14 9 9 PHE HB3 H 3.448 0.030 2 15 9 9 PHE HD1 H 7.020 0.030 1 16 9 9 PHE HD2 H 7.020 0.030 1 17 9 9 PHE HE1 H 7.120 0.030 1 18 9 9 PHE HE2 H 7.120 0.030 1 19 9 9 PHE C C 175.670 0.300 1 20 9 9 PHE CA C 56.318 0.300 1 21 9 9 PHE CB C 38.092 0.300 1 22 9 9 PHE CD1 C 130.975 0.300 1 23 9 9 PHE CD2 C 130.975 0.300 1 24 9 9 PHE CE1 C 131.249 0.300 1 25 9 9 PHE CE2 C 131.249 0.300 1 26 9 9 PHE N N 116.965 0.300 1 27 10 10 GLN H H 8.006 0.030 1 28 10 10 GLN HA H 3.949 0.030 1 29 10 10 GLN HB2 H 2.093 0.030 2 30 10 10 GLN HB3 H 2.218 0.030 2 31 10 10 GLN HE21 H 6.848 0.030 2 32 10 10 GLN HE22 H 7.576 0.030 2 33 10 10 GLN HG2 H 2.443 0.030 1 34 10 10 GLN HG3 H 2.443 0.030 1 35 10 10 GLN C C 178.941 0.300 1 36 10 10 GLN CA C 60.787 0.300 1 37 10 10 GLN CB C 28.553 0.300 1 38 10 10 GLN CG C 33.499 0.300 1 39 10 10 GLN N N 119.324 0.300 1 40 10 10 GLN NE2 N 112.051 0.300 1 41 11 11 VAL H H 8.617 0.030 1 42 11 11 VAL HA H 3.735 0.030 1 43 11 11 VAL HB H 1.955 0.030 1 44 11 11 VAL HG1 H 0.936 0.030 1 45 11 11 VAL HG2 H 1.064 0.030 1 46 11 11 VAL C C 179.086 0.300 1 47 11 11 VAL CA C 66.451 0.300 1 48 11 11 VAL CB C 31.678 0.300 1 49 11 11 VAL CG1 C 20.771 0.300 2 50 11 11 VAL CG2 C 22.537 0.300 2 51 11 11 VAL N N 119.004 0.300 1 52 12 12 GLN H H 8.995 0.030 1 53 12 12 GLN HA H 4.028 0.030 1 54 12 12 GLN HB2 H 1.700 0.030 2 55 12 12 GLN HB3 H 2.078 0.030 2 56 12 12 GLN HE21 H 7.276 0.030 2 57 12 12 GLN HE22 H 7.891 0.030 2 58 12 12 GLN HG2 H 2.391 0.030 2 59 12 12 GLN HG3 H 2.853 0.030 2 60 12 12 GLN C C 178.626 0.300 1 61 12 12 GLN CA C 60.540 0.300 1 62 12 12 GLN CB C 28.896 0.300 1 63 12 12 GLN CG C 34.488 0.300 1 64 12 12 GLN N N 121.550 0.300 1 65 12 12 GLN NE2 N 112.341 0.300 1 66 13 13 LEU H H 8.925 0.030 1 67 13 13 LEU HA H 3.907 0.030 1 68 13 13 LEU HB2 H 1.532 0.030 2 69 13 13 LEU HB3 H 2.022 0.030 2 70 13 13 LEU HD1 H 0.869 0.030 1 71 13 13 LEU HD2 H 0.952 0.030 1 72 13 13 LEU HG H 1.738 0.030 1 73 13 13 LEU C C 180.685 0.300 1 74 13 13 LEU CA C 58.324 0.300 1 75 13 13 LEU CB C 41.400 0.300 1 76 13 13 LEU CD1 C 24.670 0.300 2 77 13 13 LEU CD2 C 25.948 0.300 2 78 13 13 LEU CG C 27.120 0.300 1 79 13 13 LEU N N 119.622 0.300 1 80 14 14 GLU H H 7.771 0.030 1 81 14 14 GLU HA H 4.290 0.030 1 82 14 14 GLU HB2 H 2.147 0.030 2 83 14 14 GLU HB3 H 2.219 0.030 2 84 14 14 GLU HG2 H 2.418 0.030 1 85 14 14 GLU HG3 H 2.418 0.030 1 86 14 14 GLU C C 179.159 0.300 1 87 14 14 GLU CA C 58.675 0.300 1 88 14 14 GLU CB C 28.635 0.300 1 89 14 14 GLU CG C 35.853 0.300 1 90 14 14 GLU N N 121.333 0.300 1 91 15 15 GLN H H 8.186 0.030 1 92 15 15 GLN HA H 4.090 0.030 1 93 15 15 GLN HB2 H 2.036 0.030 2 94 15 15 GLN HB3 H 2.383 0.030 2 95 15 15 GLN HE21 H 6.715 0.030 2 96 15 15 GLN HE22 H 7.231 0.030 2 97 15 15 GLN HG2 H 2.559 0.030 2 98 15 15 GLN HG3 H 2.372 0.030 2 99 15 15 GLN C C 179.837 0.300 1 100 15 15 GLN CA C 59.344 0.300 1 101 15 15 GLN CB C 28.185 0.300 1 102 15 15 GLN CG C 34.066 0.300 1 103 15 15 GLN N N 121.869 0.300 1 104 15 15 GLN NE2 N 109.709 0.300 1 105 16 16 LEU H H 8.410 0.030 1 106 16 16 LEU HA H 4.179 0.030 1 107 16 16 LEU HB2 H 1.452 0.030 2 108 16 16 LEU HB3 H 1.910 0.030 2 109 16 16 LEU HD1 H 0.591 0.030 1 110 16 16 LEU HD2 H 0.601 0.030 1 111 16 16 LEU HG H 1.752 0.030 1 112 16 16 LEU C C 179.304 0.300 1 113 16 16 LEU CA C 58.464 0.300 1 114 16 16 LEU CB C 41.546 0.300 1 115 16 16 LEU CD1 C 24.237 0.300 2 116 16 16 LEU CD2 C 26.781 0.300 2 117 16 16 LEU CG C 27.012 0.300 1 118 16 16 LEU N N 119.468 0.300 1 119 17 17 ARG H H 8.032 0.030 1 120 17 17 ARG HA H 4.181 0.030 1 121 17 17 ARG HB2 H 1.964 0.030 2 122 17 17 ARG HB3 H 1.982 0.030 2 123 17 17 ARG HD2 H 3.297 0.030 2 124 17 17 ARG HD3 H 3.149 0.030 2 125 17 17 ARG HG2 H 1.682 0.030 2 126 17 17 ARG HG3 H 1.540 0.030 2 127 17 17 ARG C C 181.364 0.300 1 128 17 17 ARG CA C 59.756 0.300 1 129 17 17 ARG CB C 29.635 0.300 1 130 17 17 ARG CD C 43.142 0.300 1 131 17 17 ARG CG C 27.186 0.300 1 132 17 17 ARG N N 121.229 0.300 1 133 18 18 SER H H 8.376 0.030 1 134 18 18 SER HA H 4.212 0.030 1 135 18 18 SER HB2 H 4.076 0.030 1 136 18 18 SER HB3 H 4.076 0.030 1 137 18 18 SER C C 175.210 0.300 1 138 18 18 SER CA C 61.603 0.300 1 139 18 18 SER CB C 62.945 0.300 1 140 18 18 SER N N 117.264 0.300 1 141 19 19 MET H H 7.560 0.030 1 142 19 19 MET HA H 4.364 0.030 1 143 19 19 MET HB2 H 2.374 0.030 2 144 19 19 MET HB3 H 2.507 0.030 2 145 19 19 MET HE H 2.097 0.030 1 146 19 19 MET HG2 H 2.606 0.030 2 147 19 19 MET HG3 H 2.873 0.030 2 148 19 19 MET C C 175.500 0.300 1 149 19 19 MET CA C 56.360 0.300 1 150 19 19 MET CB C 34.553 0.300 1 151 19 19 MET CE C 17.417 0.300 1 152 19 19 MET CG C 32.483 0.300 1 153 19 19 MET N N 119.219 0.300 1 154 20 20 GLY H H 7.885 0.030 1 155 20 20 GLY HA2 H 3.443 0.030 2 156 20 20 GLY HA3 H 4.062 0.030 2 157 20 20 GLY C C 173.296 0.300 1 158 20 20 GLY CA C 44.953 0.300 1 159 20 20 GLY N N 105.736 0.300 1 160 21 21 PHE H H 7.728 0.030 1 161 21 21 PHE HA H 4.575 0.030 1 162 21 21 PHE HB2 H 2.699 0.030 2 163 21 21 PHE HB3 H 3.618 0.030 2 164 21 21 PHE HD1 H 7.306 0.030 1 165 21 21 PHE HD2 H 7.306 0.030 1 166 21 21 PHE HE1 H 7.203 0.030 1 167 21 21 PHE HE2 H 7.203 0.030 1 168 21 21 PHE C C 176.179 0.300 1 169 21 21 PHE CA C 58.324 0.300 1 170 21 21 PHE CB C 36.950 0.300 1 171 21 21 PHE CD1 C 132.420 0.300 1 172 21 21 PHE CD2 C 132.420 0.300 1 173 21 21 PHE CE1 C 131.089 0.300 1 174 21 21 PHE CE2 C 131.089 0.300 1 175 21 21 PHE N N 121.795 0.300 1 176 22 22 LEU H H 8.394 0.030 1 177 22 22 LEU HA H 4.240 0.030 1 178 22 22 LEU HB2 H 1.699 0.030 1 179 22 22 LEU HB3 H 1.699 0.030 1 180 22 22 LEU HD1 H 0.768 0.030 1 181 22 22 LEU HD2 H 0.907 0.030 1 182 22 22 LEU HG H 1.589 0.030 1 183 22 22 LEU C C 177.124 0.300 1 184 22 22 LEU CA C 55.544 0.300 1 185 22 22 LEU CB C 42.121 0.300 1 186 22 22 LEU CD1 C 22.348 0.300 2 187 22 22 LEU CD2 C 25.092 0.300 2 188 22 22 LEU CG C 26.716 0.300 1 189 22 22 LEU N N 123.114 0.300 1 190 23 23 ASN H H 9.107 0.030 1 191 23 23 ASN HA H 4.807 0.030 1 192 23 23 ASN HB2 H 3.384 0.030 2 193 23 23 ASN HB3 H 2.656 0.030 2 194 23 23 ASN HD21 H 7.072 0.030 2 195 23 23 ASN HD22 H 7.717 0.030 2 196 23 23 ASN C C 173.683 0.300 1 197 23 23 ASN CA C 52.201 0.300 1 198 23 23 ASN CB C 37.927 0.300 1 199 23 23 ASN N N 121.355 0.300 1 200 23 23 ASN ND2 N 112.698 0.300 1 201 24 24 ARG H H 8.438 0.030 1 202 24 24 ARG HA H 3.794 0.030 1 203 24 24 ARG HB2 H 1.810 0.030 2 204 24 24 ARG HB3 H 1.918 0.030 2 205 24 24 ARG HD2 H 3.236 0.030 1 206 24 24 ARG HD3 H 3.236 0.030 1 207 24 24 ARG HG2 H 1.652 0.030 2 208 24 24 ARG HG3 H 1.761 0.030 2 209 24 24 ARG C C 177.608 0.300 1 210 24 24 ARG CA C 60.400 0.300 1 211 24 24 ARG CB C 30.396 0.300 1 212 24 24 ARG CD C 43.472 0.300 1 213 24 24 ARG CG C 28.047 0.300 1 214 24 24 ARG N N 126.653 0.300 1 215 25 25 GLU H H 8.208 0.030 1 216 25 25 GLU HA H 4.029 0.030 1 217 25 25 GLU HB2 H 2.012 0.030 2 218 25 25 GLU HB3 H 2.125 0.030 2 219 25 25 GLU HG2 H 2.318 0.030 1 220 25 25 GLU HG3 H 2.318 0.030 1 221 25 25 GLU C C 179.086 0.300 1 222 25 25 GLU CA C 59.977 0.300 1 223 25 25 GLU CB C 29.128 0.300 1 224 25 25 GLU CG C 36.691 0.300 1 225 25 25 GLU N N 117.826 0.300 1 226 26 26 ALA H H 7.625 0.030 1 227 26 26 ALA HA H 4.014 0.030 1 228 26 26 ALA HB H 1.350 0.030 1 229 26 26 ALA C C 180.831 0.300 1 230 26 26 ALA CA C 54.451 0.300 1 231 26 26 ALA CB C 17.498 0.300 1 232 26 26 ALA N N 123.214 0.300 1 233 27 27 ASN H H 8.512 0.030 1 234 27 27 ASN HA H 4.115 0.030 1 235 27 27 ASN HB2 H 2.341 0.030 2 236 27 27 ASN HB3 H 2.964 0.030 2 237 27 27 ASN HD21 H 6.476 0.030 2 238 27 27 ASN HD22 H 7.116 0.030 2 239 27 27 ASN C C 177.075 0.300 1 240 27 27 ASN CA C 55.552 0.300 1 241 27 27 ASN CB C 38.010 0.300 1 242 27 27 ASN N N 120.369 0.300 1 243 27 27 ASN ND2 N 105.114 0.300 1 244 28 28 LEU H H 8.302 0.030 1 245 28 28 LEU HA H 3.892 0.030 1 246 28 28 LEU HB2 H 1.620 0.030 2 247 28 28 LEU HB3 H 1.896 0.030 2 248 28 28 LEU HD1 H 1.002 0.030 1 249 28 28 LEU HD2 H 1.003 0.030 1 250 28 28 LEU HG H 1.671 0.030 1 251 28 28 LEU C C 178.020 0.300 1 252 28 28 LEU CA C 58.148 0.300 1 253 28 28 LEU CB C 41.546 0.300 1 254 28 28 LEU CD1 C 25.540 0.300 2 255 28 28 LEU CD2 C 23.848 0.300 2 256 28 28 LEU CG C 26.964 0.300 1 257 28 28 LEU N N 120.574 0.300 1 258 29 29 GLN H H 7.827 0.030 1 259 29 29 GLN HA H 3.892 0.030 1 260 29 29 GLN HB2 H 2.085 0.030 1 261 29 29 GLN HB3 H 2.085 0.030 1 262 29 29 GLN HE21 H 6.855 0.030 2 263 29 29 GLN HE22 H 7.584 0.030 2 264 29 29 GLN HG2 H 2.457 0.030 2 265 29 29 GLN HG3 H 2.516 0.030 2 266 29 29 GLN C C 179.328 0.300 1 267 29 29 GLN CA C 58.887 0.300 1 268 29 29 GLN CB C 28.011 0.300 1 269 29 29 GLN CG C 33.746 0.300 1 270 29 29 GLN N N 116.048 0.300 1 271 29 29 GLN NE2 N 112.663 0.300 1 272 30 30 ALA H H 8.010 0.030 1 273 30 30 ALA HA H 4.023 0.030 1 274 30 30 ALA HB H 1.354 0.030 1 275 30 30 ALA C C 178.699 0.300 1 276 30 30 ALA CA C 55.365 0.300 1 277 30 30 ALA CB C 17.836 0.300 1 278 30 30 ALA N N 122.169 0.300 1 279 31 31 LEU H H 7.978 0.030 1 280 31 31 LEU HA H 3.756 0.030 1 281 31 31 LEU HB2 H 0.189 0.030 2 282 31 31 LEU HB3 H 1.535 0.030 2 283 31 31 LEU HD1 H 0.303 0.030 1 284 31 31 LEU HD2 H 0.523 0.030 1 285 31 31 LEU HG H 1.407 0.030 1 286 31 31 LEU C C 179.498 0.300 1 287 31 31 LEU CA C 56.846 0.300 1 288 31 31 LEU CB C 41.756 0.300 1 289 31 31 LEU CD1 C 23.121 0.300 2 290 31 31 LEU CD2 C 27.235 0.300 2 291 31 31 LEU CG C 26.576 0.300 1 292 31 31 LEU N N 117.550 0.300 1 293 32 32 ILE H H 8.602 0.030 1 294 32 32 ILE HA H 3.685 0.030 1 295 32 32 ILE HB H 1.809 0.030 1 296 32 32 ILE HD1 H 0.872 0.030 1 297 32 32 ILE HG12 H 1.154 0.030 2 298 32 32 ILE HG13 H 1.809 0.030 2 299 32 32 ILE HG2 H 0.945 0.030 1 300 32 32 ILE C C 180.176 0.300 1 301 32 32 ILE CA C 65.607 0.300 1 302 32 32 ILE CB C 38.377 0.300 1 303 32 32 ILE CD1 C 13.833 0.300 1 304 32 32 ILE CG1 C 30.164 0.300 1 305 32 32 ILE CG2 C 16.850 0.300 1 306 32 32 ILE N N 120.675 0.300 1 307 33 33 ALA H H 7.714 0.030 1 308 33 33 ALA HA H 4.209 0.030 1 309 33 33 ALA HB H 1.561 0.030 1 310 33 33 ALA C C 179.425 0.300 1 311 33 33 ALA CA C 54.700 0.300 1 312 33 33 ALA CB C 18.373 0.300 1 313 33 33 ALA N N 121.483 0.300 1 314 34 34 THR H H 7.835 0.030 1 315 34 34 THR HA H 4.570 0.030 1 316 34 34 THR HB H 4.678 0.030 1 317 34 34 THR HG2 H 1.005 0.030 1 318 34 34 THR C C 176.203 0.300 1 319 34 34 THR CA C 60.588 0.300 1 320 34 34 THR CB C 69.328 0.300 1 321 34 34 THR CG2 C 20.806 0.300 1 322 34 34 THR N N 106.008 0.300 1 323 35 35 GLY H H 7.738 0.030 1 324 35 35 GLY HA2 H 4.047 0.030 1 325 35 35 GLY HA3 H 4.047 0.030 1 326 35 35 GLY C C 176.033 0.300 1 327 35 35 GLY CA C 46.891 0.300 1 328 35 35 GLY N N 112.217 0.300 1 329 36 36 GLY H H 9.089 0.030 1 330 36 36 GLY HA2 H 2.749 0.030 2 331 36 36 GLY HA3 H 4.179 0.030 2 332 36 36 GLY C C 172.036 0.300 1 333 36 36 GLY CA C 45.551 0.300 1 334 36 36 GLY N N 105.847 0.300 1 335 37 37 ASP H H 6.926 0.030 1 336 37 37 ASP HA H 4.611 0.030 1 337 37 37 ASP HB2 H 2.862 0.030 2 338 37 37 ASP HB3 H 2.605 0.030 2 339 37 37 ASP C C 176.712 0.300 1 340 37 37 ASP CA C 53.516 0.300 1 341 37 37 ASP CB C 41.946 0.300 1 342 37 37 ASP N N 120.258 0.300 1 343 38 38 VAL H H 8.853 0.030 1 344 38 38 VAL HA H 3.309 0.030 1 345 38 38 VAL HB H 1.956 0.030 1 346 38 38 VAL HG1 H 0.838 0.030 1 347 38 38 VAL HG2 H 1.003 0.030 1 348 38 38 VAL C C 176.009 0.300 1 349 38 38 VAL CA C 67.050 0.300 1 350 38 38 VAL CB C 32.058 0.300 1 351 38 38 VAL CG1 C 20.721 0.300 2 352 38 38 VAL CG2 C 23.526 0.300 2 353 38 38 VAL N N 130.447 0.300 1 354 39 39 ASP H H 7.967 0.030 1 355 39 39 ASP HA H 4.264 0.030 1 356 39 39 ASP HB2 H 2.596 0.030 2 357 39 39 ASP HB3 H 2.698 0.030 2 358 39 39 ASP C C 179.377 0.300 1 359 39 39 ASP CA C 57.937 0.300 1 360 39 39 ASP CB C 40.027 0.300 1 361 39 39 ASP N N 120.219 0.300 1 362 40 40 ALA H H 8.197 0.030 1 363 40 40 ALA HA H 4.173 0.030 1 364 40 40 ALA HB H 1.406 0.030 1 365 40 40 ALA C C 180.588 0.300 1 366 40 40 ALA CA C 54.156 0.300 1 367 40 40 ALA CB C 18.268 0.300 1 368 40 40 ALA N N 122.279 0.300 1 369 41 41 ALA H H 8.258 0.030 1 370 41 41 ALA HA H 3.724 0.030 1 371 41 41 ALA HB H 1.212 0.030 1 372 41 41 ALA C C 178.553 0.300 1 373 41 41 ALA CA C 55.399 0.300 1 374 41 41 ALA CB C 17.294 0.300 1 375 41 41 ALA N N 123.930 0.300 1 376 42 42 VAL H H 8.431 0.030 1 377 42 42 VAL HA H 2.958 0.030 1 378 42 42 VAL HB H 2.170 0.030 1 379 42 42 VAL HG1 H 0.937 0.030 1 380 42 42 VAL HG2 H 0.931 0.030 1 381 42 42 VAL C C 177.463 0.300 1 382 42 42 VAL CA C 66.942 0.300 1 383 42 42 VAL CB C 31.678 0.300 1 384 42 42 VAL CG1 C 21.179 0.300 2 385 42 42 VAL CG2 C 24.186 0.300 2 386 42 42 VAL N N 118.874 0.300 1 387 43 43 GLU H H 7.089 0.030 1 388 43 43 GLU HA H 3.982 0.030 1 389 43 43 GLU HB2 H 2.065 0.030 1 390 43 43 GLU HB3 H 2.065 0.030 1 391 43 43 GLU HG2 H 2.257 0.030 2 392 43 43 GLU HG3 H 2.350 0.030 2 393 43 43 GLU C C 179.135 0.300 1 394 43 43 GLU CA C 59.274 0.300 1 395 43 43 GLU CB C 29.046 0.300 1 396 43 43 GLU CG C 35.903 0.300 1 397 43 43 GLU N N 116.738 0.300 1 398 44 44 LYS H H 7.427 0.030 1 399 44 44 LYS HA H 4.035 0.030 1 400 44 44 LYS HB2 H 1.886 0.030 1 401 44 44 LYS HB3 H 1.886 0.030 1 402 44 44 LYS HD2 H 1.572 0.030 1 403 44 44 LYS HD3 H 1.572 0.030 1 404 44 44 LYS HE2 H 2.830 0.030 2 405 44 44 LYS HE3 H 2.876 0.030 2 406 44 44 LYS HG2 H 1.449 0.030 1 407 44 44 LYS HG3 H 1.449 0.030 1 408 44 44 LYS C C 179.740 0.300 1 409 44 44 LYS CA C 58.781 0.300 1 410 44 44 LYS CB C 32.171 0.300 1 411 44 44 LYS CD C 28.606 0.300 1 412 44 44 LYS CE C 41.741 0.300 1 413 44 44 LYS CG C 24.598 0.300 1 414 44 44 LYS N N 118.236 0.300 1 415 45 45 LEU H H 8.396 0.030 1 416 45 45 LEU HA H 3.958 0.030 1 417 45 45 LEU HB2 H 1.129 0.030 2 418 45 45 LEU HB3 H 1.348 0.030 2 419 45 45 LEU HD1 H 0.745 0.030 1 420 45 45 LEU HD2 H 0.238 0.030 1 421 45 45 LEU HG H 1.335 0.030 1 422 45 45 LEU C C 180.031 0.300 1 423 45 45 LEU CA C 57.338 0.300 1 424 45 45 LEU CB C 42.532 0.300 1 425 45 45 LEU CD1 C 22.348 0.300 2 426 45 45 LEU CD2 C 26.151 0.300 2 427 45 45 LEU CG C 27.045 0.300 1 428 45 45 LEU N N 121.599 0.300 1 429 46 46 ARG H H 8.325 0.030 1 430 46 46 ARG HA H 4.274 0.030 1 431 46 46 ARG HB2 H 1.956 0.030 1 432 46 46 ARG HB3 H 1.956 0.030 1 433 46 46 ARG HD2 H 3.217 0.030 1 434 46 46 ARG HD3 H 3.217 0.030 1 435 46 46 ARG HG2 H 1.812 0.030 2 436 46 46 ARG HG3 H 1.999 0.030 2 437 46 46 ARG C C 177.802 0.300 1 438 46 46 ARG CA C 58.570 0.300 1 439 46 46 ARG CB C 30.526 0.300 1 440 46 46 ARG CD C 43.719 0.300 1 441 46 46 ARG CG C 28.307 0.300 1 442 46 46 ARG N N 118.984 0.300 1 443 47 47 GLN H H 7.723 0.030 1 444 47 47 GLN HA H 4.260 0.030 1 445 47 47 GLN HB2 H 2.127 0.030 2 446 47 47 GLN HB3 H 2.193 0.030 2 447 47 47 GLN HE21 H 7.544 0.030 2 448 47 47 GLN HE22 H 6.836 0.030 2 449 47 47 GLN HG2 H 2.450 0.030 2 450 47 47 GLN HG3 H 2.562 0.030 2 451 47 47 GLN C C 176.833 0.300 1 452 47 47 GLN CA C 56.921 0.300 1 453 47 47 GLN CB C 28.717 0.300 1 454 47 47 GLN CG C 33.911 0.300 1 455 47 47 GLN N N 118.106 0.300 1 456 47 47 GLN NE2 N 112.105 0.300 1 457 48 48 SER H H 7.963 0.030 1 458 48 48 SER HA H 4.513 0.030 1 459 48 48 SER HB2 H 3.940 0.030 1 460 48 48 SER HB3 H 3.940 0.030 1 461 48 48 SER C C 174.677 0.300 1 462 48 48 SER CA C 58.816 0.300 1 463 48 48 SER CB C 63.913 0.300 1 464 48 48 SER N N 114.691 0.300 1 465 49 49 SER H H 8.160 0.030 1 466 49 49 SER HA H 4.561 0.030 1 467 49 49 SER HB2 H 3.948 0.030 2 468 49 49 SER HB3 H 4.561 0.030 2 469 49 49 SER C C 174.555 0.300 1 470 49 49 SER CA C 58.640 0.300 1 471 49 49 SER CB C 64.078 0.300 1 472 49 49 SER N N 117.359 0.300 1 473 50 50 GLY H H 8.194 0.030 1 474 50 50 GLY C C 171.818 0.300 1 475 50 50 GLY CA C 44.835 0.300 1 476 50 50 GLY N N 110.461 0.300 1 477 51 51 PRO HA H 4.460 0.030 1 478 51 51 PRO HB2 H 1.962 0.030 2 479 51 51 PRO HB3 H 2.256 0.030 2 480 51 51 PRO HD2 H 3.618 0.030 1 481 51 51 PRO HD3 H 3.618 0.030 1 482 51 51 PRO HG2 H 2.001 0.030 1 483 51 51 PRO HG3 H 2.001 0.030 1 484 51 51 PRO C C 177.414 0.300 1 485 51 51 PRO CA C 63.250 0.300 1 486 51 51 PRO CB C 32.253 0.300 1 487 51 51 PRO CD C 49.808 0.300 1 488 51 51 PRO CG C 27.130 0.300 1 489 52 52 SER H H 8.543 0.030 1 490 52 52 SER HA H 4.491 0.030 1 491 52 52 SER HB2 H 3.896 0.030 1 492 52 52 SER HB3 H 3.896 0.030 1 493 52 52 SER C C 174.701 0.300 1 494 52 52 SER CA C 58.429 0.300 1 495 52 52 SER CB C 63.749 0.300 1 496 52 52 SER N N 116.444 0.300 1 497 53 53 SER H H 8.334 0.030 1 498 53 53 SER HA H 4.481 0.030 1 499 53 53 SER HB2 H 3.880 0.030 1 500 53 53 SER HB3 H 3.880 0.030 1 501 53 53 SER C C 173.950 0.300 1 502 53 53 SER CA C 58.394 0.300 1 503 53 53 SER CB C 64.160 0.300 1 504 53 53 SER N N 117.861 0.300 1 505 54 54 GLY H H 8.046 0.030 1 506 54 54 GLY C C 179.013 0.300 1 507 54 54 GLY CA C 46.315 0.300 1 508 54 54 GLY N N 116.875 0.300 1 stop_ save_