data_11282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the UBA domain in Human Protein FAM100B ; _BMRB_accession_number 11282 _BMRB_flat_file_name bmr11282.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 Sato M. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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" 309 "13C chemical shifts" 234 "15N chemical shifts" 63 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 UBA domain in Human Protein FAM100B' _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 Sato M. . . 3 Koshiba S. . . 4 Watanabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 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 'Protein FAM100B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBA-like domain, residues 8-66' $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-like domain, residues 8-66' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GSSGSSGMSVNMDELRHQVM INQFVLAAGCAADQAKQLLQ AAHWQFETALSTFFQETNIP NSHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 SER 10 VAL 11 ASN 12 MET 13 ASP 14 GLU 15 LEU 16 ARG 17 HIS 18 GLN 19 VAL 20 MET 21 ILE 22 ASN 23 GLN 24 PHE 25 VAL 26 LEU 27 ALA 28 ALA 29 GLY 30 CYS 31 ALA 32 ALA 33 ASP 34 GLN 35 ALA 36 LYS 37 GLN 38 LEU 39 LEU 40 GLN 41 ALA 42 ALA 43 HIS 44 TRP 45 GLN 46 PHE 47 GLU 48 THR 49 ALA 50 LEU 51 SER 52 THR 53 PHE 54 PHE 55 GLN 56 GLU 57 THR 58 ASN 59 ILE 60 PRO 61 ASN 62 SER 63 HIS 64 HIS 65 HIS 66 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 2DZL "Solution Structure Of The Uba Domain In Human Protein Fam100b" 100.00 66 100.00 100.00 9.80e-40 GB AAH35511 "Family with sequence similarity 100, member B [Homo sapiens]" 89.39 164 100.00 100.00 1.51e-34 GB AAH60859 "Family with sequence similarity 100, member B [Homo sapiens]" 89.39 164 100.00 100.00 1.51e-34 GB ABW03765 "family with sequence similarity 100, member B [synthetic construct]" 89.39 164 100.00 100.00 1.51e-34 GB EAW89383 "family with sequence similarity 100, member B [Homo sapiens]" 89.39 164 100.00 100.00 1.51e-34 GB EHA99413 "Protein FAM100B [Heterocephalus glaber]" 87.88 164 98.28 98.28 8.69e-33 REF NP_872371 "UBA-like domain-containing protein 2 [Homo sapiens]" 89.39 164 100.00 100.00 1.51e-34 REF XP_001151089 "PREDICTED: UBA-like domain-containing protein 2 [Pan troglodytes]" 89.39 164 100.00 100.00 1.51e-34 REF XP_002696214 "PREDICTED: UBA-like domain-containing protein 2 isoform X2 [Bos taurus]" 89.39 166 98.31 98.31 1.07e-33 REF XP_003340352 "PREDICTED: LOW QUALITY PROTEIN: UBA-like domain-containing protein 2 [Monodelphis domestica]" 89.39 166 98.31 100.00 9.05e-34 REF XP_003358005 "PREDICTED: UBA-like domain-containing protein 2 isoform X2 [Sus scrofa]" 89.39 166 100.00 100.00 2.00e-34 SP Q8IYN6 "RecName: Full=UBA-like domain-containing protein 2" 89.39 164 100.00 100.00 1.51e-34 TPG DAA18129 "TPA: hypothetical protein BOS_19471 [Bos taurus]" 89.39 166 98.31 98.31 1.07e-33 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 P060417-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.43mM UBA-like domain U-15N, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O, 90% H2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.43 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 20031121 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 0.9748 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 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 800 _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-like domain, residues 8-66' _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 9 9 SER HA H 4.465 0.030 1 2 9 9 SER HB2 H 3.853 0.030 2 3 9 9 SER C C 174.474 0.300 1 4 9 9 SER CA C 58.399 0.300 1 5 9 9 SER CB C 63.549 0.300 1 6 10 10 VAL H H 8.121 0.030 1 7 10 10 VAL HA H 4.088 0.030 1 8 10 10 VAL HB H 2.042 0.030 1 9 10 10 VAL HG1 H 0.896 0.030 1 10 10 10 VAL C C 175.646 0.300 1 11 10 10 VAL CA C 62.304 0.300 1 12 10 10 VAL CB C 32.880 0.300 1 13 10 10 VAL CG1 C 20.997 0.300 2 14 10 10 VAL N N 121.426 0.300 1 15 11 11 ASN H H 8.475 0.030 1 16 11 11 ASN HA H 4.677 0.030 1 17 11 11 ASN HB2 H 2.770 0.030 2 18 11 11 ASN HB3 H 2.874 0.030 2 19 11 11 ASN HD21 H 7.638 0.030 2 20 11 11 ASN HD22 H 6.995 0.030 2 21 11 11 ASN C C 175.738 0.300 1 22 11 11 ASN CA C 53.157 0.300 1 23 11 11 ASN CB C 38.614 0.300 1 24 11 11 ASN N N 122.398 0.300 1 25 11 11 ASN ND2 N 113.003 0.300 1 26 12 12 MET H H 8.501 0.030 1 27 12 12 MET HA H 4.298 0.030 1 28 12 12 MET HB2 H 2.020 0.030 1 29 12 12 MET HB3 H 2.020 0.030 1 30 12 12 MET HE H 2.062 0.030 1 31 12 12 MET HG2 H 2.616 0.030 2 32 12 12 MET HG3 H 2.520 0.030 2 33 12 12 MET C C 177.246 0.300 1 34 12 12 MET CA C 56.717 0.300 1 35 12 12 MET CB C 32.151 0.300 1 36 12 12 MET CE C 16.988 0.300 1 37 12 12 MET CG C 32.151 0.300 1 38 12 12 MET N N 122.212 0.300 1 39 13 13 ASP H H 8.135 0.030 1 40 13 13 ASP HA H 4.231 0.030 1 41 13 13 ASP HB2 H 2.198 0.030 2 42 13 13 ASP HB3 H 2.493 0.030 2 43 13 13 ASP C C 176.982 0.300 1 44 13 13 ASP CA C 56.203 0.300 1 45 13 13 ASP CB C 40.532 0.300 1 46 13 13 ASP N N 120.483 0.300 1 47 14 14 GLU H H 7.878 0.030 1 48 14 14 GLU HA H 3.757 0.030 1 49 14 14 GLU HB2 H 1.924 0.030 1 50 14 14 GLU HB3 H 1.924 0.030 1 51 14 14 GLU HG2 H 2.211 0.030 1 52 14 14 GLU HG3 H 2.211 0.030 1 53 14 14 GLU C C 178.737 0.300 1 54 14 14 GLU CA C 58.666 0.300 1 55 14 14 GLU CB C 29.386 0.300 1 56 14 14 GLU CG C 36.371 0.300 1 57 14 14 GLU N N 119.427 0.300 1 58 15 15 LEU H H 7.830 0.030 1 59 15 15 LEU HA H 4.086 0.030 1 60 15 15 LEU HB2 H 1.677 0.030 2 61 15 15 LEU HB3 H 1.629 0.030 2 62 15 15 LEU HD1 H 0.892 0.030 1 63 15 15 LEU HD2 H 0.844 0.030 1 64 15 15 LEU C C 179.041 0.300 1 65 15 15 LEU CA C 57.935 0.300 1 66 15 15 LEU CB C 41.417 0.300 1 67 15 15 LEU CD1 C 24.649 0.300 2 68 15 15 LEU CD2 C 23.946 0.300 2 69 15 15 LEU N N 120.839 0.300 1 70 16 16 ARG H H 7.902 0.030 1 71 16 16 ARG HA H 3.981 0.030 1 72 16 16 ARG HB2 H 1.799 0.030 2 73 16 16 ARG HB3 H 1.765 0.030 2 74 16 16 ARG HD2 H 3.191 0.030 1 75 16 16 ARG HD3 H 3.191 0.030 1 76 16 16 ARG HG2 H 1.675 0.030 2 77 16 16 ARG HG3 H 1.543 0.030 2 78 16 16 ARG C C 179.490 0.300 1 79 16 16 ARG CA C 59.059 0.300 1 80 16 16 ARG CB C 29.701 0.300 1 81 16 16 ARG CD C 43.283 0.300 1 82 16 16 ARG CG C 28.069 0.300 1 83 16 16 ARG N N 118.472 0.300 1 84 17 17 HIS H H 7.977 0.030 1 85 17 17 HIS HA H 4.223 0.030 1 86 17 17 HIS HB2 H 2.906 0.030 2 87 17 17 HIS HB3 H 2.583 0.030 2 88 17 17 HIS HD2 H 5.913 0.030 1 89 17 17 HIS HE1 H 7.009 0.030 1 90 17 17 HIS C C 176.723 0.300 1 91 17 17 HIS CA C 57.201 0.300 1 92 17 17 HIS CB C 28.975 0.300 1 93 17 17 HIS CD2 C 116.886 0.300 1 94 17 17 HIS CE1 C 133.129 0.300 1 95 17 17 HIS N N 117.998 0.300 1 96 18 18 GLN H H 8.084 0.030 1 97 18 18 GLN HA H 4.013 0.030 1 98 18 18 GLN HB2 H 2.231 0.030 2 99 18 18 GLN HB3 H 2.279 0.030 2 100 18 18 GLN HE21 H 7.434 0.030 2 101 18 18 GLN HE22 H 6.943 0.030 2 102 18 18 GLN HG2 H 2.472 0.030 1 103 18 18 GLN HG3 H 2.472 0.030 1 104 18 18 GLN C C 178.578 0.300 1 105 18 18 GLN CA C 59.228 0.300 1 106 18 18 GLN CB C 28.414 0.300 1 107 18 18 GLN CG C 34.863 0.300 1 108 18 18 GLN N N 119.116 0.300 1 109 18 18 GLN NE2 N 111.556 0.300 1 110 19 19 VAL H H 8.033 0.030 1 111 19 19 VAL HA H 3.759 0.030 1 112 19 19 VAL HB H 2.181 0.030 1 113 19 19 VAL HG1 H 0.946 0.030 1 114 19 19 VAL HG2 H 1.085 0.030 1 115 19 19 VAL C C 178.615 0.300 1 116 19 19 VAL CA C 66.726 0.300 1 117 19 19 VAL CB C 31.893 0.300 1 118 19 19 VAL CG1 C 20.997 0.300 2 119 19 19 VAL CG2 C 22.806 0.300 2 120 19 19 VAL N N 119.510 0.300 1 121 20 20 MET H H 7.932 0.030 1 122 20 20 MET HA H 4.235 0.030 1 123 20 20 MET HB2 H 2.705 0.030 2 124 20 20 MET HB3 H 2.410 0.030 2 125 20 20 MET HE H 2.492 0.030 1 126 20 20 MET HG2 H 2.759 0.030 2 127 20 20 MET HG3 H 3.023 0.030 2 128 20 20 MET C C 178.721 0.300 1 129 20 20 MET CA C 60.337 0.300 1 130 20 20 MET CB C 34.401 0.300 1 131 20 20 MET CE C 17.959 0.300 1 132 20 20 MET CG C 33.661 0.300 1 133 20 20 MET N N 119.423 0.300 1 134 21 21 ILE H H 8.656 0.030 1 135 21 21 ILE HA H 3.454 0.030 1 136 21 21 ILE HB H 2.052 0.030 1 137 21 21 ILE HD1 H 1.070 0.030 1 138 21 21 ILE HG12 H 2.211 0.030 2 139 21 21 ILE HG13 H 0.723 0.030 2 140 21 21 ILE HG2 H 1.000 0.030 1 141 21 21 ILE C C 177.394 0.300 1 142 21 21 ILE CA C 66.489 0.300 1 143 21 21 ILE CB C 38.517 0.300 1 144 21 21 ILE CD1 C 14.830 0.300 1 145 21 21 ILE CG1 C 31.030 0.300 1 146 21 21 ILE CG2 C 17.461 0.300 1 147 21 21 ILE N N 120.496 0.300 1 148 22 22 ASN H H 8.091 0.030 1 149 22 22 ASN HA H 4.445 0.030 1 150 22 22 ASN HB2 H 3.049 0.030 2 151 22 22 ASN HB3 H 2.885 0.030 2 152 22 22 ASN HD21 H 7.675 0.030 2 153 22 22 ASN HD22 H 6.995 0.030 2 154 22 22 ASN C C 178.660 0.300 1 155 22 22 ASN CA C 56.410 0.300 1 156 22 22 ASN CB C 37.871 0.300 1 157 22 22 ASN N N 117.760 0.300 1 158 22 22 ASN ND2 N 111.842 0.300 1 159 23 23 GLN H H 8.597 0.030 1 160 23 23 GLN HA H 4.089 0.030 1 161 23 23 GLN HB2 H 2.347 0.030 2 162 23 23 GLN HB3 H 2.060 0.030 2 163 23 23 GLN HE21 H 6.557 0.030 2 164 23 23 GLN HE22 H 7.052 0.030 2 165 23 23 GLN HG2 H 2.546 0.030 1 166 23 23 GLN HG3 H 2.546 0.030 1 167 23 23 GLN C C 178.820 0.300 1 168 23 23 GLN CA C 58.811 0.300 1 169 23 23 GLN CB C 28.869 0.300 1 170 23 23 GLN CG C 34.072 0.300 1 171 23 23 GLN N N 119.118 0.300 1 172 23 23 GLN NE2 N 110.634 0.300 1 173 24 24 PHE H H 9.102 0.030 1 174 24 24 PHE HA H 3.970 0.030 1 175 24 24 PHE HB2 H 3.296 0.030 1 176 24 24 PHE HB3 H 3.296 0.030 1 177 24 24 PHE HD1 H 6.470 0.030 1 178 24 24 PHE HD2 H 6.470 0.030 1 179 24 24 PHE HE1 H 6.545 0.030 1 180 24 24 PHE HE2 H 6.545 0.030 1 181 24 24 PHE HZ H 6.679 0.030 1 182 24 24 PHE C C 177.164 0.300 1 183 24 24 PHE CA C 62.052 0.300 1 184 24 24 PHE CB C 40.202 0.300 1 185 24 24 PHE CD1 C 131.368 0.300 1 186 24 24 PHE CD2 C 131.368 0.300 1 187 24 24 PHE CE1 C 130.657 0.300 1 188 24 24 PHE CE2 C 130.657 0.300 1 189 24 24 PHE CZ C 128.779 0.300 1 190 24 24 PHE N N 124.697 0.300 1 191 25 25 VAL H H 8.745 0.030 1 192 25 25 VAL HA H 3.700 0.030 1 193 25 25 VAL HB H 2.314 0.030 1 194 25 25 VAL HG1 H 1.041 0.030 1 195 25 25 VAL HG2 H 1.070 0.030 1 196 25 25 VAL C C 179.882 0.300 1 197 25 25 VAL CA C 66.916 0.300 1 198 25 25 VAL CB C 32.198 0.300 1 199 25 25 VAL CG1 C 20.751 0.300 2 200 25 25 VAL CG2 C 22.395 0.300 2 201 25 25 VAL N N 119.322 0.300 1 202 26 26 LEU H H 7.480 0.030 1 203 26 26 LEU HA H 4.110 0.030 1 204 26 26 LEU HB2 H 1.820 0.030 2 205 26 26 LEU HB3 H 1.630 0.030 2 206 26 26 LEU HD1 H 0.920 0.030 1 207 26 26 LEU HD2 H 0.919 0.030 1 208 26 26 LEU HG H 1.762 0.030 1 209 26 26 LEU C C 178.556 0.300 1 210 26 26 LEU CA C 57.655 0.300 1 211 26 26 LEU CB C 42.186 0.300 1 212 26 26 LEU CD1 C 24.944 0.300 2 213 26 26 LEU CD2 C 23.629 0.300 2 214 26 26 LEU CG C 27.165 0.300 1 215 26 26 LEU N N 118.825 0.300 1 216 27 27 ALA H H 7.804 0.030 1 217 27 27 ALA HA H 4.202 0.030 1 218 27 27 ALA HB H 1.439 0.030 1 219 27 27 ALA C C 178.862 0.300 1 220 27 27 ALA CA C 54.362 0.300 1 221 27 27 ALA CB C 19.707 0.300 1 222 27 27 ALA N N 120.342 0.300 1 223 28 28 ALA H H 8.690 0.030 1 224 28 28 ALA HA H 4.079 0.030 1 225 28 28 ALA HB H 0.169 0.030 1 226 28 28 ALA C C 178.399 0.300 1 227 28 28 ALA CA C 52.743 0.300 1 228 28 28 ALA CB C 20.387 0.300 1 229 28 28 ALA N N 117.669 0.300 1 230 29 29 GLY H H 8.064 0.030 1 231 29 29 GLY HA2 H 3.907 0.030 2 232 29 29 GLY HA3 H 4.023 0.030 2 233 29 29 GLY C C 174.050 0.300 1 234 29 29 GLY CA C 46.021 0.300 1 235 29 29 GLY N N 105.299 0.300 1 236 30 30 CYS H H 6.831 0.030 1 237 30 30 CYS HA H 4.980 0.030 1 238 30 30 CYS HB2 H 3.526 0.030 2 239 30 30 CYS HB3 H 2.330 0.030 2 240 30 30 CYS C C 171.840 0.300 1 241 30 30 CYS CA C 54.241 0.300 1 242 30 30 CYS CB C 31.232 0.300 1 243 30 30 CYS N N 113.133 0.300 1 244 31 31 ALA H H 8.425 0.030 1 245 31 31 ALA HA H 4.521 0.030 1 246 31 31 ALA HB H 1.609 0.030 1 247 31 31 ALA C C 179.488 0.300 1 248 31 31 ALA CA C 51.514 0.300 1 249 31 31 ALA CB C 20.095 0.300 1 250 31 31 ALA N N 120.129 0.300 1 251 32 32 ALA H H 9.030 0.030 1 252 32 32 ALA HA H 3.770 0.030 1 253 32 32 ALA HB H 1.453 0.030 1 254 32 32 ALA C C 179.573 0.300 1 255 32 32 ALA CA C 55.796 0.300 1 256 32 32 ALA CB C 18.049 0.300 1 257 32 32 ALA N N 124.490 0.300 1 258 33 33 ASP H H 8.763 0.030 1 259 33 33 ASP HA H 4.287 0.030 1 260 33 33 ASP HB2 H 2.665 0.030 2 261 33 33 ASP HB3 H 2.604 0.030 2 262 33 33 ASP C C 178.616 0.300 1 263 33 33 ASP CA C 57.142 0.300 1 264 33 33 ASP CB C 39.397 0.300 1 265 33 33 ASP N N 116.470 0.300 1 266 34 34 GLN H H 7.207 0.030 1 267 34 34 GLN HA H 4.065 0.030 1 268 34 34 GLN HB2 H 2.143 0.030 2 269 34 34 GLN HB3 H 2.090 0.030 2 270 34 34 GLN HE21 H 7.009 0.030 2 271 34 34 GLN HE22 H 7.454 0.030 2 272 34 34 GLN HG2 H 2.354 0.030 2 273 34 34 GLN HG3 H 2.428 0.030 2 274 34 34 GLN C C 177.213 0.300 1 275 34 34 GLN CA C 58.278 0.300 1 276 34 34 GLN CB C 28.425 0.300 1 277 34 34 GLN CG C 33.743 0.300 1 278 34 34 GLN N N 121.706 0.300 1 279 34 34 GLN NE2 N 111.318 0.300 1 280 35 35 ALA H H 7.986 0.030 1 281 35 35 ALA HA H 3.190 0.030 1 282 35 35 ALA HB H 1.269 0.030 1 283 35 35 ALA C C 177.856 0.300 1 284 35 35 ALA CA C 54.799 0.300 1 285 35 35 ALA CB C 20.429 0.300 1 286 35 35 ALA N N 121.019 0.300 1 287 36 36 LYS H H 8.040 0.030 1 288 36 36 LYS HA H 3.449 0.030 1 289 36 36 LYS HB2 H 1.851 0.030 2 290 36 36 LYS HB3 H 1.907 0.030 2 291 36 36 LYS HD2 H 1.751 0.030 1 292 36 36 LYS HD3 H 1.751 0.030 1 293 36 36 LYS HE2 H 3.015 0.030 1 294 36 36 LYS HE3 H 3.015 0.030 1 295 36 36 LYS HG2 H 1.360 0.030 2 296 36 36 LYS HG3 H 1.434 0.030 2 297 36 36 LYS C C 177.029 0.300 1 298 36 36 LYS CA C 60.355 0.300 1 299 36 36 LYS CB C 32.366 0.300 1 300 36 36 LYS CD C 29.796 0.300 1 301 36 36 LYS CE C 42.214 0.300 1 302 36 36 LYS CG C 25.191 0.300 1 303 36 36 LYS N N 115.827 0.300 1 304 37 37 GLN H H 7.348 0.030 1 305 37 37 GLN HA H 3.833 0.030 1 306 37 37 GLN HB2 H 2.069 0.030 1 307 37 37 GLN HB3 H 2.069 0.030 1 308 37 37 GLN HE21 H 6.822 0.030 2 309 37 37 GLN HE22 H 7.479 0.030 2 310 37 37 GLN HG2 H 2.296 0.030 2 311 37 37 GLN HG3 H 2.450 0.030 2 312 37 37 GLN C C 179.233 0.300 1 313 37 37 GLN CA C 59.054 0.300 1 314 37 37 GLN CB C 28.400 0.300 1 315 37 37 GLN CG C 33.661 0.300 1 316 37 37 GLN N N 117.010 0.300 1 317 37 37 GLN NE2 N 111.934 0.300 1 318 38 38 LEU H H 7.960 0.030 1 319 38 38 LEU HA H 3.772 0.030 1 320 38 38 LEU HB2 H 1.071 0.030 2 321 38 38 LEU HB3 H 1.282 0.030 2 322 38 38 LEU HD1 H 0.854 0.030 1 323 38 38 LEU HD2 H 0.916 0.030 1 324 38 38 LEU HG H 1.733 0.030 1 325 38 38 LEU C C 180.135 0.300 1 326 38 38 LEU CA C 57.436 0.300 1 327 38 38 LEU CB C 41.189 0.300 1 328 38 38 LEU CD1 C 22.642 0.300 2 329 38 38 LEU CD2 C 26.918 0.300 2 330 38 38 LEU CG C 26.918 0.300 1 331 38 38 LEU N N 120.264 0.300 1 332 39 39 LEU H H 7.933 0.030 1 333 39 39 LEU HA H 3.103 0.030 1 334 39 39 LEU HB2 H 0.854 0.030 2 335 39 39 LEU HB3 H 0.055 0.030 2 336 39 39 LEU HD1 H 0.623 0.030 1 337 39 39 LEU HD2 H 0.614 0.030 1 338 39 39 LEU HG H 0.618 0.030 1 339 39 39 LEU C C 178.959 0.300 1 340 39 39 LEU CA C 57.868 0.300 1 341 39 39 LEU CB C 40.947 0.300 1 342 39 39 LEU CD1 C 26.290 0.300 2 343 39 39 LEU CD2 C 23.948 0.300 2 344 39 39 LEU CG C 27.463 0.300 1 345 39 39 LEU N N 120.160 0.300 1 346 40 40 GLN H H 7.943 0.030 1 347 40 40 GLN HA H 2.806 0.030 1 348 40 40 GLN HB2 H 1.936 0.030 2 349 40 40 GLN HB3 H 1.757 0.030 2 350 40 40 GLN HE21 H 7.311 0.030 2 351 40 40 GLN HE22 H 6.758 0.030 2 352 40 40 GLN HG2 H 2.296 0.030 1 353 40 40 GLN HG3 H 2.296 0.030 1 354 40 40 GLN C C 180.210 0.300 1 355 40 40 GLN CA C 59.082 0.300 1 356 40 40 GLN CB C 28.081 0.300 1 357 40 40 GLN CG C 34.484 0.300 1 358 40 40 GLN N N 119.423 0.300 1 359 40 40 GLN NE2 N 111.513 0.300 1 360 41 41 ALA H H 7.552 0.030 1 361 41 41 ALA HA H 3.907 0.030 1 362 41 41 ALA HB H 1.346 0.030 1 363 41 41 ALA C C 177.752 0.300 1 364 41 41 ALA CA C 54.383 0.300 1 365 41 41 ALA CB C 17.912 0.300 1 366 41 41 ALA N N 122.381 0.300 1 367 42 42 ALA H H 6.850 0.030 1 368 42 42 ALA HA H 4.346 0.030 1 369 42 42 ALA HB H 1.330 0.030 1 370 42 42 ALA C C 177.033 0.300 1 371 42 42 ALA CA C 50.698 0.300 1 372 42 42 ALA CB C 18.967 0.300 1 373 42 42 ALA N N 117.534 0.300 1 374 43 43 HIS H H 7.718 0.030 1 375 43 43 HIS HA H 4.139 0.030 1 376 43 43 HIS HB2 H 3.370 0.030 1 377 43 43 HIS HB3 H 3.370 0.030 1 378 43 43 HIS C C 174.871 0.300 1 379 43 43 HIS CA C 57.487 0.300 1 380 43 43 HIS CB C 27.073 0.300 1 381 43 43 HIS N N 117.174 0.300 1 382 44 44 TRP H H 8.636 0.030 1 383 44 44 TRP HA H 3.249 0.030 1 384 44 44 TRP HB2 H 3.327 0.030 2 385 44 44 TRP HB3 H 3.434 0.030 2 386 44 44 TRP HD1 H 6.996 0.030 1 387 44 44 TRP HE1 H 9.970 0.030 1 388 44 44 TRP HE3 H 7.618 0.030 1 389 44 44 TRP HH2 H 6.855 0.030 1 390 44 44 TRP HZ2 H 7.149 0.030 1 391 44 44 TRP HZ3 H 6.973 0.030 1 392 44 44 TRP C C 173.918 0.300 1 393 44 44 TRP CA C 58.914 0.300 1 394 44 44 TRP CB C 24.903 0.300 1 395 44 44 TRP CD1 C 126.881 0.300 1 396 44 44 TRP CE3 C 120.681 0.300 1 397 44 44 TRP CH2 C 123.283 0.300 1 398 44 44 TRP CZ2 C 114.291 0.300 1 399 44 44 TRP CZ3 C 122.167 0.300 1 400 44 44 TRP N N 110.706 0.300 1 401 44 44 TRP NE1 N 128.148 0.300 1 402 45 45 GLN H H 6.913 0.030 1 403 45 45 GLN HA H 4.687 0.030 1 404 45 45 GLN HB2 H 2.228 0.030 2 405 45 45 GLN HB3 H 2.364 0.030 2 406 45 45 GLN HE21 H 7.055 0.030 2 407 45 45 GLN HE22 H 7.601 0.030 2 408 45 45 GLN HG2 H 2.542 0.030 2 409 45 45 GLN HG3 H 2.615 0.030 2 410 45 45 GLN C C 175.380 0.300 1 411 45 45 GLN CA C 54.106 0.300 1 412 45 45 GLN CB C 27.555 0.300 1 413 45 45 GLN CG C 33.661 0.300 1 414 45 45 GLN N N 117.783 0.300 1 415 45 45 GLN NE2 N 112.966 0.300 1 416 46 46 PHE H H 8.730 0.030 1 417 46 46 PHE HA H 3.791 0.030 1 418 46 46 PHE HB2 H 3.380 0.030 2 419 46 46 PHE HB3 H 3.211 0.030 2 420 46 46 PHE HD1 H 7.216 0.030 1 421 46 46 PHE HD2 H 7.216 0.030 1 422 46 46 PHE HE1 H 7.467 0.030 1 423 46 46 PHE HE2 H 7.467 0.030 1 424 46 46 PHE HZ H 6.974 0.030 1 425 46 46 PHE C C 176.280 0.300 1 426 46 46 PHE CA C 63.258 0.300 1 427 46 46 PHE CB C 40.538 0.300 1 428 46 46 PHE CD1 C 131.800 0.300 1 429 46 46 PHE CD2 C 131.800 0.300 1 430 46 46 PHE CE1 C 131.837 0.300 1 431 46 46 PHE CE2 C 131.837 0.300 1 432 46 46 PHE CZ C 129.283 0.300 1 433 46 46 PHE N N 127.653 0.300 1 434 47 47 GLU H H 9.379 0.030 1 435 47 47 GLU HA H 3.950 0.030 1 436 47 47 GLU HB2 H 2.230 0.030 2 437 47 47 GLU HB3 H 2.149 0.030 2 438 47 47 GLU HG2 H 2.547 0.030 2 439 47 47 GLU HG3 H 2.510 0.030 2 440 47 47 GLU C C 179.685 0.300 1 441 47 47 GLU CA C 60.392 0.300 1 442 47 47 GLU CB C 28.400 0.300 1 443 47 47 GLU CG C 37.075 0.300 1 444 47 47 GLU N N 116.425 0.300 1 445 48 48 THR H H 7.503 0.030 1 446 48 48 THR HA H 4.018 0.030 1 447 48 48 THR HB H 4.204 0.030 1 448 48 48 THR HG2 H 1.270 0.030 1 449 48 48 THR C C 176.180 0.300 1 450 48 48 THR CA C 65.924 0.300 1 451 48 48 THR CB C 68.537 0.300 1 452 48 48 THR CG2 C 21.902 0.300 1 453 48 48 THR N N 117.251 0.300 1 454 49 49 ALA H H 7.974 0.030 1 455 49 49 ALA HA H 3.941 0.030 1 456 49 49 ALA HB H 1.083 0.030 1 457 49 49 ALA C C 179.402 0.300 1 458 49 49 ALA CA C 55.053 0.300 1 459 49 49 ALA CB C 18.553 0.300 1 460 49 49 ALA N N 124.827 0.300 1 461 50 50 LEU H H 8.480 0.030 1 462 50 50 LEU HA H 3.826 0.030 1 463 50 50 LEU HB2 H 1.624 0.030 2 464 50 50 LEU HB3 H 0.960 0.030 2 465 50 50 LEU HD1 H 0.075 0.030 1 466 50 50 LEU HD2 H 0.619 0.030 1 467 50 50 LEU HG H 1.372 0.030 1 468 50 50 LEU C C 178.041 0.300 1 469 50 50 LEU CA C 57.844 0.300 1 470 50 50 LEU CB C 41.707 0.300 1 471 50 50 LEU CD1 C 23.958 0.300 2 472 50 50 LEU CD2 C 25.352 0.300 2 473 50 50 LEU CG C 26.065 0.300 1 474 50 50 LEU N N 120.419 0.300 1 475 51 51 SER H H 8.088 0.030 1 476 51 51 SER HA H 4.318 0.030 1 477 51 51 SER HB2 H 4.063 0.030 1 478 51 51 SER HB3 H 4.063 0.030 1 479 51 51 SER C C 177.953 0.300 1 480 51 51 SER CA C 61.934 0.300 1 481 51 51 SER CB C 62.602 0.300 1 482 51 51 SER N N 113.431 0.300 1 483 52 52 THR H H 8.093 0.030 1 484 52 52 THR HA H 3.943 0.030 1 485 52 52 THR HB H 4.313 0.030 1 486 52 52 THR HG2 H 1.178 0.030 1 487 52 52 THR C C 175.776 0.300 1 488 52 52 THR CA C 66.669 0.300 1 489 52 52 THR CB C 68.459 0.300 1 490 52 52 THR CG2 C 21.573 0.300 1 491 52 52 THR N N 118.131 0.300 1 492 53 53 PHE H H 8.061 0.030 1 493 53 53 PHE HA H 4.085 0.030 1 494 53 53 PHE HB2 H 3.084 0.030 2 495 53 53 PHE HB3 H 3.139 0.030 2 496 53 53 PHE HD1 H 6.481 0.030 1 497 53 53 PHE HD2 H 6.481 0.030 1 498 53 53 PHE HE1 H 7.100 0.030 1 499 53 53 PHE HE2 H 7.100 0.030 1 500 53 53 PHE HZ H 7.122 0.030 1 501 53 53 PHE C C 177.711 0.300 1 502 53 53 PHE CA C 61.743 0.300 1 503 53 53 PHE CB C 39.092 0.300 1 504 53 53 PHE CD1 C 131.371 0.300 1 505 53 53 PHE CD2 C 131.371 0.300 1 506 53 53 PHE CE1 C 131.557 0.300 1 507 53 53 PHE CE2 C 131.557 0.300 1 508 53 53 PHE CZ C 129.814 0.300 1 509 53 53 PHE N N 122.918 0.300 1 510 54 54 PHE H H 8.068 0.030 1 511 54 54 PHE HA H 4.366 0.030 1 512 54 54 PHE HB2 H 2.950 0.030 2 513 54 54 PHE HB3 H 3.348 0.030 2 514 54 54 PHE HD1 H 7.369 0.030 1 515 54 54 PHE HD2 H 7.369 0.030 1 516 54 54 PHE HE1 H 7.325 0.030 1 517 54 54 PHE HE2 H 7.325 0.030 1 518 54 54 PHE HZ H 7.320 0.030 1 519 54 54 PHE C C 177.187 0.300 1 520 54 54 PHE CA C 59.707 0.300 1 521 54 54 PHE CB C 38.481 0.300 1 522 54 54 PHE CD1 C 131.464 0.300 1 523 54 54 PHE CD2 C 131.464 0.300 1 524 54 54 PHE CE1 C 131.390 0.300 1 525 54 54 PHE CE2 C 131.390 0.300 1 526 54 54 PHE CZ C 129.628 0.300 1 527 54 54 PHE N N 116.889 0.300 1 528 55 55 GLN H H 7.944 0.030 1 529 55 55 GLN HA H 4.172 0.030 1 530 55 55 GLN HB2 H 2.197 0.030 1 531 55 55 GLN HB3 H 2.197 0.030 1 532 55 55 GLN HE21 H 7.512 0.030 2 533 55 55 GLN HE22 H 6.905 0.030 2 534 55 55 GLN HG2 H 2.474 0.030 1 535 55 55 GLN HG3 H 2.474 0.030 1 536 55 55 GLN C C 177.245 0.300 1 537 55 55 GLN CA C 57.773 0.300 1 538 55 55 GLN CB C 28.838 0.300 1 539 55 55 GLN CG C 34.155 0.300 1 540 55 55 GLN N N 118.991 0.300 1 541 55 55 GLN NE2 N 112.966 0.300 1 542 56 56 GLU H H 8.084 0.030 1 543 56 56 GLU HA H 4.213 0.030 1 544 56 56 GLU HB2 H 1.928 0.030 2 545 56 56 GLU HB3 H 2.025 0.030 2 546 56 56 GLU HG2 H 2.211 0.030 2 547 56 56 GLU HG3 H 2.327 0.030 2 548 56 56 GLU C C 177.233 0.300 1 549 56 56 GLU CA C 57.407 0.300 1 550 56 56 GLU CB C 30.113 0.300 1 551 56 56 GLU CG C 36.622 0.300 1 552 56 56 GLU N N 118.687 0.300 1 553 57 57 THR H H 7.778 0.030 1 554 57 57 THR HA H 4.201 0.030 1 555 57 57 THR HB H 4.021 0.030 1 556 57 57 THR HG2 H 1.028 0.030 1 557 57 57 THR C C 174.282 0.300 1 558 57 57 THR CA C 62.344 0.300 1 559 57 57 THR CB C 69.525 0.300 1 560 57 57 THR CG2 C 21.326 0.300 1 561 57 57 THR N N 112.558 0.300 1 562 58 58 ASN H H 8.169 0.030 1 563 58 58 ASN HA H 4.656 0.030 1 564 58 58 ASN HB2 H 2.679 0.030 2 565 58 58 ASN HB3 H 2.805 0.030 2 566 58 58 ASN HD21 H 7.523 0.030 2 567 58 58 ASN HD22 H 6.831 0.030 2 568 58 58 ASN C C 174.598 0.300 1 569 58 58 ASN CA C 53.379 0.300 1 570 58 58 ASN CB C 38.797 0.300 1 571 58 58 ASN N N 120.744 0.300 1 572 58 58 ASN ND2 N 112.699 0.300 1 573 59 59 ILE H H 8.014 0.030 1 574 59 59 ILE HA H 4.380 0.030 1 575 59 59 ILE HB H 1.839 0.030 1 576 59 59 ILE HD1 H 0.825 0.030 1 577 59 59 ILE HG12 H 1.464 0.030 2 578 59 59 ILE HG13 H 1.115 0.030 2 579 59 59 ILE HG2 H 0.884 0.030 1 580 59 59 ILE C C 174.631 0.300 1 581 59 59 ILE CA C 58.944 0.300 1 582 59 59 ILE CB C 38.481 0.300 1 583 59 59 ILE CD1 C 12.774 0.300 1 584 59 59 ILE CG1 C 27.022 0.300 1 585 59 59 ILE CG2 C 17.165 0.300 1 586 59 59 ILE N N 122.585 0.300 1 587 60 60 PRO HA H 4.351 0.030 1 588 60 60 PRO HB2 H 1.847 0.030 2 589 60 60 PRO HB3 H 2.243 0.030 2 590 60 60 PRO HD2 H 3.623 0.030 2 591 60 60 PRO HD3 H 3.832 0.030 2 592 60 60 PRO HG2 H 1.942 0.030 2 593 60 60 PRO HG3 H 1.994 0.030 2 594 60 60 PRO C C 176.726 0.300 1 595 60 60 PRO CA C 63.461 0.300 1 596 60 60 PRO CB C 32.066 0.300 1 597 60 60 PRO CD C 51.259 0.300 1 598 60 60 PRO CG C 27.494 0.300 1 599 61 61 ASN H H 8.527 0.030 1 600 61 61 ASN HD21 H 6.803 0.030 2 601 61 61 ASN HD22 H 7.493 0.030 2 602 61 61 ASN C C 175.401 0.300 1 603 61 61 ASN CA C 53.450 0.300 1 604 61 61 ASN CB C 38.738 0.300 1 605 61 61 ASN N N 118.658 0.300 1 606 61 61 ASN ND2 N 112.330 0.300 1 stop_ save_