data_11260 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of UBA domain of Human Ubiquitin Associated Protein 1 (UBAP1) ; _BMRB_accession_number 11260 _BMRB_flat_file_name bmr11260.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 Tomizawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 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" 329 "13C chemical shifts" 245 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-17 original author . stop_ _Original_release_date 2011-08-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of UBA domain of Human Ubiquitin Associated Protein 1 (UBAP1)' _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 Tomizawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 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 'ubiquitin associated protein' _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 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; GSSGSSGAYSELQMLSPSER QCVETVVNMGYSYECVLRAM KKKGENIEQILDYLFAHSGP SSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ALA 9 TYR 10 SER 11 GLU 12 LEU 13 GLN 14 MET 15 LEU 16 SER 17 PRO 18 SER 19 GLU 20 ARG 21 GLN 22 CYS 23 VAL 24 GLU 25 THR 26 VAL 27 VAL 28 ASN 29 MET 30 GLY 31 TYR 32 SER 33 TYR 34 GLU 35 CYS 36 VAL 37 LEU 38 ARG 39 ALA 40 MET 41 LYS 42 LYS 43 LYS 44 GLY 45 GLU 46 ASN 47 ILE 48 GLU 49 GLN 50 ILE 51 LEU 52 ASP 53 TYR 54 LEU 55 PHE 56 ALA 57 HIS 58 SER 59 GLY 60 PRO 61 SER 62 SER 63 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 1WGN "Solution Structure Of Uba Domain Of Human Ubiquitin Associated Protein 1 (Ubap1)" 100.00 63 100.00 100.00 8.14e-37 DBJ BAC11162 "unnamed protein product [Homo sapiens]" 79.37 401 100.00 100.00 8.88e-27 DBJ BAC11176 "unnamed protein product [Homo sapiens]" 79.37 502 100.00 100.00 2.45e-26 DBJ BAC11224 "unnamed protein product [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 DBJ BAC11323 "unnamed protein product [Homo sapiens]" 79.37 502 98.00 98.00 4.01e-25 DBJ BAC11342 "unnamed protein product [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 EMBL CAB66667 "hypothetical protein [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 EMBL CAG38582 "UBAP1 [Homo sapiens]" 79.37 502 100.00 100.00 2.15e-26 EMBL CAL38740 "hypothetical protein [synthetic construct]" 79.37 502 100.00 100.00 2.41e-26 GB AAF37827 "ubiquitin-associated protein [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 GB AAH20950 "Ubiquitin associated protein 1 [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 GB AAH98141 "Ubiquitin associated protein 1 [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 GB AAH98316 "Ubiquitin associated protein 1 [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 GB AAH99726 "Ubiquitin associated protein 1 [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 REF NP_001164672 "ubiquitin-associated protein 1 isoform 2 [Homo sapiens]" 79.37 566 100.00 100.00 7.43e-26 REF NP_001164673 "ubiquitin-associated protein 1 isoform 3 [Homo sapiens]" 79.37 538 100.00 100.00 5.27e-26 REF NP_001164674 "ubiquitin-associated protein 1 isoform 1 [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 REF NP_001164675 "ubiquitin-associated protein 1 isoform 1 [Homo sapiens]" 79.37 502 100.00 100.00 2.41e-26 REF NP_001253443 "ubiquitin-associated protein 1 [Macaca mulatta]" 79.37 502 100.00 100.00 2.48e-26 SP Q9NZ09 "RecName: Full=Ubiquitin-associated protein 1; Short=UBAP-1; AltName: Full=Nasopharyngeal carcinoma-associated gene 20 protein" 79.37 502 100.00 100.00 2.41e-26 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 P040301-63 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM d-Tris-HCl {(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . 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 20020425 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 0.8996 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.7 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_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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' 100 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298.0 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 13C-separated NOESY' '3D 15N-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 6 6 SER HA H 4.442 0.030 1 2 6 6 SER HB2 H 3.905 0.030 1 3 6 6 SER HB3 H 3.905 0.030 1 4 6 6 SER C C 175.294 0.300 1 5 6 6 SER CA C 58.861 0.300 1 6 6 6 SER CB C 63.839 0.300 1 7 7 7 GLY H H 8.428 0.030 1 8 7 7 GLY HA2 H 3.932 0.030 1 9 7 7 GLY HA3 H 3.932 0.030 1 10 7 7 GLY C C 174.254 0.300 1 11 7 7 GLY CA C 45.539 0.300 1 12 7 7 GLY N N 110.872 0.300 1 13 8 8 ALA H H 8.133 0.030 1 14 8 8 ALA HA H 4.197 0.030 1 15 8 8 ALA HB H 1.220 0.030 1 16 8 8 ALA C C 177.681 0.300 1 17 8 8 ALA CA C 53.055 0.300 1 18 8 8 ALA CB C 18.950 0.300 1 19 8 8 ALA N N 123.635 0.300 1 20 9 9 TYR H H 8.054 0.030 1 21 9 9 TYR HA H 4.275 0.030 1 22 9 9 TYR HB2 H 2.945 0.030 1 23 9 9 TYR HB3 H 2.945 0.030 1 24 9 9 TYR HD1 H 6.976 0.030 1 25 9 9 TYR HD2 H 6.976 0.030 1 26 9 9 TYR HE1 H 6.750 0.030 1 27 9 9 TYR HE2 H 6.750 0.030 1 28 9 9 TYR C C 176.954 0.300 1 29 9 9 TYR CA C 59.372 0.300 1 30 9 9 TYR CB C 38.177 0.300 1 31 9 9 TYR CD1 C 133.002 0.300 1 32 9 9 TYR CD2 C 133.002 0.300 1 33 9 9 TYR CE1 C 118.194 0.300 1 34 9 9 TYR CE2 C 118.194 0.300 1 35 9 9 TYR N N 118.475 0.300 1 36 10 10 SER H H 8.151 0.030 1 37 10 10 SER HA H 4.187 0.030 1 38 10 10 SER HB2 H 3.822 0.030 2 39 10 10 SER HB3 H 3.888 0.030 2 40 10 10 SER C C 175.784 0.300 1 41 10 10 SER CA C 60.135 0.300 1 42 10 10 SER CB C 63.304 0.300 1 43 10 10 SER N N 116.708 0.300 1 44 11 11 GLU H H 8.269 0.030 1 45 11 11 GLU HA H 4.092 0.030 1 46 11 11 GLU HB2 H 1.956 0.030 2 47 11 11 GLU HB3 H 2.031 0.030 2 48 11 11 GLU HG2 H 2.291 0.030 2 49 11 11 GLU HG3 H 2.207 0.030 2 50 11 11 GLU C C 178.504 0.300 1 51 11 11 GLU CA C 58.439 0.300 1 52 11 11 GLU CB C 29.659 0.300 1 53 11 11 GLU CG C 36.616 0.300 1 54 11 11 GLU N N 121.752 0.300 1 55 12 12 LEU H H 7.979 0.030 1 56 12 12 LEU HA H 4.024 0.030 1 57 12 12 LEU HB2 H 1.475 0.030 2 58 12 12 LEU HB3 H 1.651 0.030 2 59 12 12 LEU HD1 H 0.762 0.030 1 60 12 12 LEU HD2 H 0.811 0.030 1 61 12 12 LEU HG H 1.623 0.030 1 62 12 12 LEU C C 178.667 0.300 1 63 12 12 LEU CA C 56.953 0.300 1 64 12 12 LEU CB C 41.915 0.300 1 65 12 12 LEU CD1 C 25.125 0.300 2 66 12 12 LEU CD2 C 23.944 0.300 2 67 12 12 LEU CG C 26.926 0.300 1 68 12 12 LEU N N 119.330 0.300 1 69 13 13 GLN H H 7.741 0.030 1 70 13 13 GLN HA H 4.039 0.030 1 71 13 13 GLN HB2 H 2.058 0.030 1 72 13 13 GLN HB3 H 2.058 0.030 1 73 13 13 GLN HE21 H 6.811 0.030 2 74 13 13 GLN HE22 H 7.305 0.030 2 75 13 13 GLN HG2 H 2.333 0.030 1 76 13 13 GLN HG3 H 2.333 0.030 1 77 13 13 GLN C C 176.397 0.300 1 78 13 13 GLN CA C 57.220 0.300 1 79 13 13 GLN CB C 28.595 0.300 1 80 13 13 GLN CG C 33.817 0.300 1 81 13 13 GLN N N 115.888 0.300 1 82 13 13 GLN NE2 N 112.286 0.300 1 83 14 14 MET H H 7.602 0.030 1 84 14 14 MET HA H 4.481 0.030 1 85 14 14 MET HB2 H 2.045 0.030 2 86 14 14 MET HB3 H 2.228 0.030 2 87 14 14 MET HE H 2.075 0.030 1 88 14 14 MET HG2 H 2.540 0.030 2 89 14 14 MET HG3 H 2.675 0.030 2 90 14 14 MET C C 176.352 0.300 1 91 14 14 MET CA C 55.194 0.300 1 92 14 14 MET CB C 32.456 0.300 1 93 14 14 MET CE C 16.857 0.300 1 94 14 14 MET CG C 32.392 0.300 1 95 14 14 MET N N 116.220 0.300 1 96 15 15 LEU H H 7.243 0.030 1 97 15 15 LEU HA H 4.475 0.030 1 98 15 15 LEU HB2 H 1.710 0.030 2 99 15 15 LEU HB3 H 1.776 0.030 2 100 15 15 LEU HD1 H 0.856 0.030 1 101 15 15 LEU HD2 H 0.757 0.030 1 102 15 15 LEU HG H 1.957 0.030 1 103 15 15 LEU C C 177.334 0.300 1 104 15 15 LEU CA C 54.361 0.300 1 105 15 15 LEU CB C 42.586 0.300 1 106 15 15 LEU CD1 C 26.889 0.300 2 107 15 15 LEU CD2 C 22.150 0.300 2 108 15 15 LEU CG C 26.508 0.300 1 109 15 15 LEU N N 120.092 0.300 1 110 16 16 SER H H 9.471 0.030 1 111 16 16 SER HA H 4.772 0.030 1 112 16 16 SER HB2 H 3.971 0.030 2 113 16 16 SER HB3 H 4.405 0.030 2 114 16 16 SER C C 172.837 0.300 1 115 16 16 SER CA C 56.990 0.300 1 116 16 16 SER CB C 62.563 0.300 1 117 16 16 SER N N 120.833 0.300 1 118 17 17 PRO HA H 4.236 0.030 1 119 17 17 PRO HB2 H 2.407 0.030 2 120 17 17 PRO HB3 H 1.980 0.030 2 121 17 17 PRO HD2 H 3.927 0.030 1 122 17 17 PRO HD3 H 3.927 0.030 1 123 17 17 PRO HG2 H 2.045 0.030 2 124 17 17 PRO HG3 H 2.249 0.030 2 125 17 17 PRO C C 179.863 0.300 1 126 17 17 PRO CA C 66.378 0.300 1 127 17 17 PRO CB C 31.792 0.300 1 128 17 17 PRO CD C 49.938 0.300 1 129 17 17 PRO CG C 28.168 0.300 1 130 18 18 SER H H 8.317 0.030 1 131 18 18 SER HA H 4.197 0.030 1 132 18 18 SER HB2 H 4.028 0.030 2 133 18 18 SER HB3 H 3.782 0.030 2 134 18 18 SER C C 177.895 0.300 1 135 18 18 SER CA C 61.619 0.300 1 136 18 18 SER CB C 61.536 0.300 1 137 18 18 SER N N 113.302 0.300 1 138 19 19 GLU H H 7.707 0.030 1 139 19 19 GLU HA H 3.791 0.030 1 140 19 19 GLU HB2 H 2.491 0.030 2 141 19 19 GLU HB3 H 1.779 0.030 2 142 19 19 GLU HG2 H 2.382 0.030 2 143 19 19 GLU HG3 H 2.195 0.030 2 144 19 19 GLU C C 178.659 0.300 1 145 19 19 GLU CA C 59.475 0.300 1 146 19 19 GLU CB C 31.417 0.300 1 147 19 19 GLU CG C 37.609 0.300 1 148 19 19 GLU N N 126.321 0.300 1 149 20 20 ARG H H 8.885 0.030 1 150 20 20 ARG HA H 3.824 0.030 1 151 20 20 ARG HB2 H 1.854 0.030 2 152 20 20 ARG HB3 H 1.976 0.030 2 153 20 20 ARG HD2 H 3.197 0.030 1 154 20 20 ARG HD3 H 3.197 0.030 1 155 20 20 ARG HG2 H 1.678 0.030 1 156 20 20 ARG HG3 H 1.678 0.030 1 157 20 20 ARG C C 178.011 0.300 1 158 20 20 ARG CA C 59.461 0.300 1 159 20 20 ARG CB C 29.659 0.300 1 160 20 20 ARG CD C 43.249 0.300 1 161 20 20 ARG CG C 27.895 0.300 1 162 20 20 ARG N N 118.614 0.300 1 163 21 21 GLN H H 7.861 0.030 1 164 21 21 GLN HA H 4.128 0.030 1 165 21 21 GLN HB2 H 2.162 0.030 1 166 21 21 GLN HB3 H 2.162 0.030 1 167 21 21 GLN HE21 H 6.885 0.030 2 168 21 21 GLN HE22 H 7.520 0.030 2 169 21 21 GLN HG2 H 2.448 0.030 2 170 21 21 GLN HG3 H 2.390 0.030 2 171 21 21 GLN C C 178.337 0.300 1 172 21 21 GLN CA C 58.754 0.300 1 173 21 21 GLN CB C 28.417 0.300 1 174 21 21 GLN CG C 33.883 0.300 1 175 21 21 GLN N N 118.055 0.300 1 176 21 21 GLN NE2 N 112.557 0.300 1 177 22 22 CYS H H 7.901 0.030 1 178 22 22 CYS HA H 4.026 0.030 1 179 22 22 CYS HB2 H 3.098 0.030 2 180 22 22 CYS HB3 H 3.060 0.030 2 181 22 22 CYS C C 175.487 0.300 1 182 22 22 CYS CA C 63.016 0.300 1 183 22 22 CYS CB C 26.292 0.300 1 184 22 22 CYS N N 121.666 0.300 1 185 23 23 VAL H H 8.166 0.030 1 186 23 23 VAL HA H 3.509 0.030 1 187 23 23 VAL HB H 2.181 0.030 1 188 23 23 VAL HG1 H 0.926 0.030 1 189 23 23 VAL HG2 H 1.005 0.030 1 190 23 23 VAL C C 177.754 0.300 1 191 23 23 VAL CA C 66.308 0.300 1 192 23 23 VAL CB C 31.926 0.300 1 193 23 23 VAL CG1 C 21.880 0.300 2 194 23 23 VAL CG2 C 24.217 0.300 2 195 23 23 VAL N N 117.098 0.300 1 196 24 24 GLU H H 8.493 0.030 1 197 24 24 GLU HA H 3.955 0.030 1 198 24 24 GLU HB2 H 2.087 0.030 1 199 24 24 GLU HB3 H 2.087 0.030 1 200 24 24 GLU HG2 H 2.426 0.030 2 201 24 24 GLU HG3 H 2.470 0.030 2 202 24 24 GLU C C 178.909 0.300 1 203 24 24 GLU CA C 59.514 0.300 1 204 24 24 GLU CB C 29.499 0.300 1 205 24 24 GLU CG C 36.368 0.300 1 206 24 24 GLU N N 117.347 0.300 1 207 25 25 THR H H 8.091 0.030 1 208 25 25 THR HA H 3.901 0.030 1 209 25 25 THR HB H 4.465 0.030 1 210 25 25 THR HG2 H 1.245 0.030 1 211 25 25 THR C C 176.101 0.300 1 212 25 25 THR CA C 67.123 0.300 1 213 25 25 THR CB C 68.931 0.300 1 214 25 25 THR CG2 C 21.456 0.300 1 215 25 25 THR N N 115.377 0.300 1 216 26 26 VAL H H 7.761 0.030 1 217 26 26 VAL HA H 3.925 0.030 1 218 26 26 VAL HB H 2.051 0.030 1 219 26 26 VAL HG1 H 0.799 0.030 1 220 26 26 VAL HG2 H 1.009 0.030 1 221 26 26 VAL C C 179.530 0.300 1 222 26 26 VAL CA C 66.281 0.300 1 223 26 26 VAL CB C 31.473 0.300 1 224 26 26 VAL CG1 C 24.414 0.300 2 225 26 26 VAL CG2 C 23.189 0.300 2 226 26 26 VAL N N 121.068 0.300 1 227 27 27 VAL H H 9.105 0.030 1 228 27 27 VAL HA H 4.239 0.030 1 229 27 27 VAL HB H 1.969 0.030 1 230 27 27 VAL HG1 H 0.722 0.030 1 231 27 27 VAL HG2 H 0.594 0.030 1 232 27 27 VAL C C 181.046 0.300 1 233 27 27 VAL CA C 65.835 0.300 1 234 27 27 VAL CB C 31.350 0.300 1 235 27 27 VAL CG1 C 20.230 0.300 2 236 27 27 VAL CG2 C 22.981 0.300 2 237 27 27 VAL N N 124.023 0.300 1 238 28 28 ASN H H 7.917 0.030 1 239 28 28 ASN HA H 4.615 0.030 1 240 28 28 ASN HB2 H 2.931 0.030 1 241 28 28 ASN HB3 H 2.931 0.030 1 242 28 28 ASN HD21 H 7.019 0.030 2 243 28 28 ASN HD22 H 7.659 0.030 2 244 28 28 ASN C C 176.364 0.300 1 245 28 28 ASN CA C 55.176 0.300 1 246 28 28 ASN CB C 38.341 0.300 1 247 28 28 ASN N N 117.520 0.300 1 248 28 28 ASN ND2 N 112.527 0.300 1 249 29 29 MET H H 7.897 0.030 1 250 29 29 MET HA H 4.432 0.030 1 251 29 29 MET HB2 H 2.517 0.030 2 252 29 29 MET HB3 H 2.589 0.030 2 253 29 29 MET HE H 2.177 0.030 1 254 29 29 MET HG2 H 2.672 0.030 2 255 29 29 MET HG3 H 3.107 0.030 2 256 29 29 MET C C 175.656 0.300 1 257 29 29 MET CA C 56.970 0.300 1 258 29 29 MET CB C 32.574 0.300 1 259 29 29 MET CE C 17.450 0.300 1 260 29 29 MET CG C 32.761 0.300 1 261 29 29 MET N N 118.249 0.300 1 262 30 30 GLY H H 8.213 0.030 1 263 30 30 GLY HA2 H 4.166 0.030 2 264 30 30 GLY HA3 H 3.629 0.030 2 265 30 30 GLY C C 173.195 0.300 1 266 30 30 GLY CA C 45.237 0.300 1 267 30 30 GLY N N 106.183 0.300 1 268 31 31 TYR H H 7.115 0.030 1 269 31 31 TYR HA H 4.691 0.030 1 270 31 31 TYR HB2 H 2.875 0.030 2 271 31 31 TYR HB3 H 2.226 0.030 2 272 31 31 TYR HD1 H 7.156 0.030 1 273 31 31 TYR HD2 H 7.156 0.030 1 274 31 31 TYR HE1 H 6.663 0.030 1 275 31 31 TYR HE2 H 6.663 0.030 1 276 31 31 TYR C C 174.422 0.300 1 277 31 31 TYR CA C 57.515 0.300 1 278 31 31 TYR CB C 42.289 0.300 1 279 31 31 TYR CD1 C 133.543 0.300 1 280 31 31 TYR CD2 C 133.543 0.300 1 281 31 31 TYR CE1 C 117.938 0.300 1 282 31 31 TYR CE2 C 117.938 0.300 1 283 31 31 TYR N N 119.101 0.300 1 284 32 32 SER H H 8.768 0.030 1 285 32 32 SER HA H 4.549 0.030 1 286 32 32 SER HB2 H 4.122 0.030 2 287 32 32 SER HB3 H 4.394 0.030 2 288 32 32 SER C C 175.335 0.300 1 289 32 32 SER CA C 57.294 0.300 1 290 32 32 SER CB C 65.114 0.300 1 291 32 32 SER N N 115.998 0.300 1 292 33 33 TYR H H 8.746 0.030 1 293 33 33 TYR HA H 3.752 0.030 1 294 33 33 TYR HB2 H 2.760 0.030 2 295 33 33 TYR HB3 H 2.910 0.030 2 296 33 33 TYR HD1 H 7.026 0.030 1 297 33 33 TYR HD2 H 7.026 0.030 1 298 33 33 TYR HE1 H 6.780 0.030 1 299 33 33 TYR HE2 H 6.780 0.030 1 300 33 33 TYR C C 177.565 0.300 1 301 33 33 TYR CA C 63.399 0.300 1 302 33 33 TYR CB C 38.714 0.300 1 303 33 33 TYR CD1 C 133.071 0.300 1 304 33 33 TYR CD2 C 133.071 0.300 1 305 33 33 TYR CE1 C 118.492 0.300 1 306 33 33 TYR CE2 C 118.492 0.300 1 307 33 33 TYR N N 120.963 0.300 1 308 34 34 GLU H H 9.020 0.030 1 309 34 34 GLU HA H 3.872 0.030 1 310 34 34 GLU HB2 H 2.138 0.030 2 311 34 34 GLU HB3 H 1.991 0.030 2 312 34 34 GLU HG2 H 2.385 0.030 1 313 34 34 GLU HG3 H 2.385 0.030 1 314 34 34 GLU C C 179.305 0.300 1 315 34 34 GLU CA C 60.500 0.300 1 316 34 34 GLU CB C 29.162 0.300 1 317 34 34 GLU CG C 36.614 0.300 1 318 34 34 GLU N N 116.380 0.300 1 319 35 35 CYS H H 7.702 0.030 1 320 35 35 CYS HA H 4.202 0.030 1 321 35 35 CYS HB2 H 3.033 0.030 1 322 35 35 CYS HB3 H 3.033 0.030 1 323 35 35 CYS C C 177.376 0.300 1 324 35 35 CYS CA C 62.619 0.300 1 325 35 35 CYS CB C 26.926 0.300 1 326 35 35 CYS N N 117.351 0.300 1 327 36 36 VAL H H 8.239 0.030 1 328 36 36 VAL HA H 3.357 0.030 1 329 36 36 VAL HB H 1.958 0.030 1 330 36 36 VAL HG1 H 1.030 0.030 1 331 36 36 VAL HG2 H 0.908 0.030 1 332 36 36 VAL C C 177.362 0.300 1 333 36 36 VAL CA C 67.288 0.300 1 334 36 36 VAL CB C 31.226 0.300 1 335 36 36 VAL CG1 C 23.364 0.300 2 336 36 36 VAL CG2 C 24.974 0.300 2 337 36 36 VAL N N 122.297 0.300 1 338 37 37 LEU H H 8.779 0.030 1 339 37 37 LEU HA H 3.863 0.030 1 340 37 37 LEU HB2 H 1.485 0.030 2 341 37 37 LEU HB3 H 1.680 0.030 2 342 37 37 LEU HD1 H 0.826 0.030 1 343 37 37 LEU HD2 H 0.857 0.030 1 344 37 37 LEU HG H 1.674 0.030 1 345 37 37 LEU C C 179.495 0.300 1 346 37 37 LEU CA C 58.558 0.300 1 347 37 37 LEU CB C 41.376 0.300 1 348 37 37 LEU CD1 C 25.337 0.300 2 349 37 37 LEU CD2 C 24.370 0.300 2 350 37 37 LEU CG C 27.649 0.300 1 351 37 37 LEU N N 120.482 0.300 1 352 38 38 ARG H H 7.378 0.030 1 353 38 38 ARG HA H 3.904 0.030 1 354 38 38 ARG HB2 H 1.866 0.030 2 355 38 38 ARG HB3 H 1.914 0.030 2 356 38 38 ARG HD2 H 3.256 0.030 1 357 38 38 ARG HD3 H 3.256 0.030 1 358 38 38 ARG HG2 H 1.565 0.030 2 359 38 38 ARG HG3 H 1.800 0.030 2 360 38 38 ARG C C 178.613 0.300 1 361 38 38 ARG CA C 59.641 0.300 1 362 38 38 ARG CB C 30.281 0.300 1 363 38 38 ARG CD C 43.770 0.300 1 364 38 38 ARG CG C 27.862 0.300 1 365 38 38 ARG N N 117.461 0.300 1 366 39 39 ALA H H 7.711 0.030 1 367 39 39 ALA HA H 3.296 0.030 1 368 39 39 ALA HB H 1.458 0.030 1 369 39 39 ALA C C 178.950 0.300 1 370 39 39 ALA CA C 54.711 0.300 1 371 39 39 ALA CB C 20.376 0.300 1 372 39 39 ALA N N 121.121 0.300 1 373 40 40 MET H H 8.809 0.030 1 374 40 40 MET HA H 4.013 0.030 1 375 40 40 MET HB2 H 2.141 0.030 2 376 40 40 MET HB3 H 1.823 0.030 2 377 40 40 MET HE H 1.960 0.030 1 378 40 40 MET HG2 H 2.362 0.030 1 379 40 40 MET HG3 H 2.362 0.030 1 380 40 40 MET C C 179.221 0.300 1 381 40 40 MET CA C 58.140 0.300 1 382 40 40 MET CB C 33.077 0.300 1 383 40 40 MET CE C 17.245 0.300 1 384 40 40 MET CG C 31.077 0.300 1 385 40 40 MET N N 119.318 0.300 1 386 41 41 LYS H H 7.951 0.030 1 387 41 41 LYS HA H 3.973 0.030 1 388 41 41 LYS HB2 H 1.841 0.030 2 389 41 41 LYS HB3 H 1.895 0.030 2 390 41 41 LYS HD2 H 1.629 0.030 1 391 41 41 LYS HD3 H 1.629 0.030 1 392 41 41 LYS HE2 H 2.842 0.030 1 393 41 41 LYS HE3 H 2.842 0.030 1 394 41 41 LYS HG2 H 1.462 0.030 2 395 41 41 LYS HG3 H 1.542 0.030 2 396 41 41 LYS C C 178.120 0.300 1 397 41 41 LYS CA C 58.795 0.300 1 398 41 41 LYS CB C 31.679 0.300 1 399 41 41 LYS CD C 28.815 0.300 1 400 41 41 LYS CE C 42.125 0.300 1 401 41 41 LYS CG C 25.099 0.300 1 402 41 41 LYS N N 119.682 0.300 1 403 42 42 LYS H H 7.093 0.030 1 404 42 42 LYS HA H 4.196 0.030 1 405 42 42 LYS HB2 H 1.491 0.030 2 406 42 42 LYS HB3 H 1.536 0.030 2 407 42 42 LYS HD2 H 1.473 0.030 2 408 42 42 LYS HD3 H 1.510 0.030 2 409 42 42 LYS HE2 H 2.967 0.030 2 410 42 42 LYS HE3 H 2.933 0.030 2 411 42 42 LYS HG2 H 1.300 0.030 1 412 42 42 LYS HG3 H 1.300 0.030 1 413 42 42 LYS C C 178.151 0.300 1 414 42 42 LYS CA C 57.405 0.300 1 415 42 42 LYS CB C 33.323 0.300 1 416 42 42 LYS CD C 28.665 0.300 1 417 42 42 LYS CE C 42.101 0.300 1 418 42 42 LYS CG C 24.523 0.300 1 419 42 42 LYS N N 115.463 0.300 1 420 43 43 LYS H H 8.324 0.030 1 421 43 43 LYS HA H 4.411 0.030 1 422 43 43 LYS HB2 H 1.648 0.030 2 423 43 43 LYS HB3 H 1.796 0.030 2 424 43 43 LYS HD2 H 1.544 0.030 2 425 43 43 LYS HD3 H 1.622 0.030 2 426 43 43 LYS HE2 H 3.115 0.030 2 427 43 43 LYS HE3 H 2.831 0.030 2 428 43 43 LYS HG2 H 1.154 0.030 2 429 43 43 LYS HG3 H 1.261 0.030 2 430 43 43 LYS C C 177.136 0.300 1 431 43 43 LYS CA C 53.995 0.300 1 432 43 43 LYS CB C 32.738 0.300 1 433 43 43 LYS CD C 27.099 0.300 1 434 43 43 LYS CE C 42.013 0.300 1 435 43 43 LYS CG C 22.934 0.300 1 436 43 43 LYS N N 114.588 0.300 1 437 44 44 GLY H H 8.464 0.030 1 438 44 44 GLY HA2 H 4.131 0.030 2 439 44 44 GLY HA3 H 3.807 0.030 2 440 44 44 GLY C C 172.805 0.300 1 441 44 44 GLY CA C 44.302 0.300 1 442 44 44 GLY N N 110.276 0.300 1 443 45 45 GLU H H 8.130 0.030 1 444 45 45 GLU HA H 4.340 0.030 1 445 45 45 GLU HB2 H 2.092 0.030 2 446 45 45 GLU HB3 H 1.857 0.030 2 447 45 45 GLU HG2 H 2.163 0.030 1 448 45 45 GLU HG3 H 2.163 0.030 1 449 45 45 GLU C C 175.459 0.300 1 450 45 45 GLU CA C 55.400 0.300 1 451 45 45 GLU CB C 29.003 0.300 1 452 45 45 GLU CG C 36.532 0.300 1 453 45 45 GLU N N 117.350 0.300 1 454 46 46 ASN H H 7.714 0.030 1 455 46 46 ASN HA H 4.777 0.030 1 456 46 46 ASN HB2 H 2.579 0.030 2 457 46 46 ASN HB3 H 2.684 0.030 2 458 46 46 ASN HD21 H 7.055 0.030 2 459 46 46 ASN HD22 H 7.739 0.030 2 460 46 46 ASN C C 174.968 0.300 1 461 46 46 ASN CA C 52.684 0.300 1 462 46 46 ASN CB C 39.776 0.300 1 463 46 46 ASN N N 121.660 0.300 1 464 46 46 ASN ND2 N 113.674 0.300 1 465 47 47 ILE H H 8.816 0.030 1 466 47 47 ILE HA H 3.413 0.030 1 467 47 47 ILE HB H 1.819 0.030 1 468 47 47 ILE HD1 H 0.931 0.030 1 469 47 47 ILE HG12 H 1.123 0.030 2 470 47 47 ILE HG13 H 1.681 0.030 2 471 47 47 ILE HG2 H 0.849 0.030 1 472 47 47 ILE C C 176.275 0.300 1 473 47 47 ILE CA C 65.978 0.300 1 474 47 47 ILE CB C 37.737 0.300 1 475 47 47 ILE CD1 C 13.268 0.300 1 476 47 47 ILE CG1 C 29.909 0.300 1 477 47 47 ILE CG2 C 16.872 0.300 1 478 47 47 ILE N N 126.781 0.300 1 479 48 48 GLU H H 8.336 0.030 1 480 48 48 GLU HA H 3.894 0.030 1 481 48 48 GLU HB2 H 2.063 0.030 2 482 48 48 GLU HB3 H 2.120 0.030 2 483 48 48 GLU HG2 H 2.301 0.030 1 484 48 48 GLU HG3 H 2.301 0.030 1 485 48 48 GLU C C 179.507 0.300 1 486 48 48 GLU CA C 60.518 0.300 1 487 48 48 GLU CB C 28.883 0.300 1 488 48 48 GLU CG C 36.865 0.300 1 489 48 48 GLU N N 118.918 0.300 1 490 49 49 GLN H H 7.815 0.030 1 491 49 49 GLN HA H 4.121 0.030 1 492 49 49 GLN HB2 H 1.912 0.030 1 493 49 49 GLN HB3 H 1.912 0.030 1 494 49 49 GLN HE21 H 7.457 0.030 2 495 49 49 GLN HE22 H 6.844 0.030 2 496 49 49 GLN HG2 H 2.491 0.030 2 497 49 49 GLN HG3 H 2.404 0.030 2 498 49 49 GLN C C 179.526 0.300 1 499 49 49 GLN CA C 58.561 0.300 1 500 49 49 GLN CB C 28.914 0.300 1 501 49 49 GLN CG C 34.380 0.300 1 502 49 49 GLN N N 117.186 0.300 1 503 49 49 GLN NE2 N 112.196 0.300 1 504 50 50 ILE H H 8.393 0.030 1 505 50 50 ILE HA H 3.357 0.030 1 506 50 50 ILE HB H 1.933 0.030 1 507 50 50 ILE HD1 H 0.725 0.030 1 508 50 50 ILE HG12 H 1.795 0.030 2 509 50 50 ILE HG13 H 0.478 0.030 2 510 50 50 ILE HG2 H 0.764 0.030 1 511 50 50 ILE C C 177.481 0.300 1 512 50 50 ILE CA C 66.386 0.300 1 513 50 50 ILE CB C 38.080 0.300 1 514 50 50 ILE CD1 C 14.289 0.300 1 515 50 50 ILE CG1 C 29.908 0.300 1 516 50 50 ILE CG2 C 17.595 0.300 1 517 50 50 ILE N N 122.755 0.300 1 518 51 51 LEU H H 8.558 0.030 1 519 51 51 LEU HA H 3.720 0.030 1 520 51 51 LEU HB2 H 1.283 0.030 2 521 51 51 LEU HB3 H 1.835 0.030 2 522 51 51 LEU HD1 H 0.864 0.030 1 523 51 51 LEU HD2 H 0.861 0.030 1 524 51 51 LEU HG H 1.729 0.030 1 525 51 51 LEU C C 179.029 0.300 1 526 51 51 LEU CA C 58.261 0.300 1 527 51 51 LEU CB C 41.062 0.300 1 528 51 51 LEU CD1 C 25.943 0.300 2 529 51 51 LEU CD2 C 23.207 0.300 2 530 51 51 LEU CG C 27.112 0.300 1 531 51 51 LEU N N 119.550 0.300 1 532 52 52 ASP H H 7.857 0.030 1 533 52 52 ASP HA H 4.386 0.030 1 534 52 52 ASP HB2 H 2.716 0.030 2 535 52 52 ASP HB3 H 2.764 0.030 2 536 52 52 ASP C C 178.677 0.300 1 537 52 52 ASP CA C 57.731 0.300 1 538 52 52 ASP CB C 41.337 0.300 1 539 52 52 ASP N N 119.027 0.300 1 540 53 53 TYR H H 7.888 0.030 1 541 53 53 TYR HA H 4.269 0.030 1 542 53 53 TYR HB2 H 3.269 0.030 2 543 53 53 TYR HB3 H 3.027 0.030 2 544 53 53 TYR HD1 H 6.961 0.030 1 545 53 53 TYR HD2 H 6.961 0.030 1 546 53 53 TYR HE1 H 6.612 0.030 1 547 53 53 TYR HE2 H 6.612 0.030 1 548 53 53 TYR C C 178.466 0.300 1 549 53 53 TYR CA C 61.773 0.300 1 550 53 53 TYR CB C 38.654 0.300 1 551 53 53 TYR CD1 C 132.763 0.300 1 552 53 53 TYR CD2 C 132.763 0.300 1 553 53 53 TYR CE1 C 117.825 0.300 1 554 53 53 TYR CE2 C 117.825 0.300 1 555 53 53 TYR N N 120.629 0.300 1 556 54 54 LEU H H 8.659 0.030 1 557 54 54 LEU HA H 3.905 0.030 1 558 54 54 LEU HB2 H 1.534 0.030 2 559 54 54 LEU HB3 H 1.073 0.030 2 560 54 54 LEU HD1 H 0.015 0.030 1 561 54 54 LEU HD2 H 0.708 0.030 1 562 54 54 LEU HG H 1.706 0.030 1 563 54 54 LEU C C 179.637 0.300 1 564 54 54 LEU CA C 57.537 0.300 1 565 54 54 LEU CB C 40.916 0.300 1 566 54 54 LEU CD1 C 26.560 0.300 2 567 54 54 LEU CD2 C 22.852 0.300 2 568 54 54 LEU CG C 26.476 0.300 1 569 54 54 LEU N N 120.729 0.300 1 570 55 55 PHE H H 8.574 0.030 1 571 55 55 PHE HA H 4.384 0.030 1 572 55 55 PHE HB2 H 3.327 0.030 2 573 55 55 PHE HB3 H 3.182 0.030 2 574 55 55 PHE HD1 H 7.281 0.030 1 575 55 55 PHE HD2 H 7.281 0.030 1 576 55 55 PHE HE1 H 7.370 0.030 1 577 55 55 PHE HE2 H 7.370 0.030 1 578 55 55 PHE HZ H 7.300 0.030 1 579 55 55 PHE C C 177.775 0.300 1 580 55 55 PHE CA C 60.096 0.300 1 581 55 55 PHE CB C 38.541 0.300 1 582 55 55 PHE CD1 C 131.466 0.300 1 583 55 55 PHE CD2 C 131.466 0.300 1 584 55 55 PHE CE1 C 131.366 0.300 1 585 55 55 PHE CE2 C 131.366 0.300 1 586 55 55 PHE CZ C 129.766 0.300 1 587 55 55 PHE N N 120.116 0.300 1 588 56 56 ALA H H 7.579 0.030 1 589 56 56 ALA HA H 4.143 0.030 1 590 56 56 ALA HB H 1.240 0.030 1 591 56 56 ALA C C 178.043 0.300 1 592 56 56 ALA CA C 53.167 0.300 1 593 56 56 ALA CB C 18.950 0.300 1 594 56 56 ALA N N 119.560 0.300 1 595 57 57 HIS H H 7.706 0.030 1 596 57 57 HIS HA H 4.594 0.030 1 597 57 57 HIS HB2 H 3.189 0.030 2 598 57 57 HIS HB3 H 2.495 0.030 2 599 57 57 HIS HD2 H 6.725 0.030 1 600 57 57 HIS HE1 H 7.871 0.030 1 601 57 57 HIS C C 174.870 0.300 1 602 57 57 HIS CA C 56.531 0.300 1 603 57 57 HIS CB C 29.335 0.300 1 604 57 57 HIS CD2 C 121.641 0.300 1 605 57 57 HIS CE1 C 137.263 0.300 1 606 57 57 HIS N N 115.740 0.300 1 607 58 58 SER H H 7.996 0.030 1 608 58 58 SER HA H 4.587 0.030 1 609 58 58 SER HB2 H 3.983 0.030 1 610 58 58 SER HB3 H 3.983 0.030 1 611 58 58 SER C C 174.584 0.300 1 612 58 58 SER CA C 58.932 0.300 1 613 58 58 SER CB C 64.373 0.300 1 614 58 58 SER N N 115.966 0.300 1 615 59 59 GLY H H 8.261 0.030 1 616 59 59 GLY HA2 H 4.121 0.030 1 617 59 59 GLY HA3 H 4.121 0.030 1 618 59 59 GLY C C 171.795 0.300 1 619 59 59 GLY CA C 44.672 0.300 1 620 59 59 GLY N N 110.778 0.300 1 621 60 60 PRO HA H 4.452 0.030 1 622 60 60 PRO HB2 H 1.980 0.030 2 623 60 60 PRO HB3 H 2.273 0.030 2 624 60 60 PRO HD2 H 3.619 0.030 1 625 60 60 PRO HD3 H 3.619 0.030 1 626 60 60 PRO HG2 H 2.010 0.030 1 627 60 60 PRO HG3 H 2.010 0.030 1 628 60 60 PRO CA C 63.281 0.300 1 629 60 60 PRO CB C 32.216 0.300 1 630 60 60 PRO CD C 49.870 0.300 1 631 60 60 PRO CG C 27.128 0.300 1 stop_ save_