data_11259 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of CUE domain in the C-terminal of Human Toll-interacting Protein (Tollip) ; _BMRB_accession_number 11259 _BMRB_flat_file_name bmr11259.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 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 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" 294 "13C chemical shifts" 209 "15N chemical shifts" 55 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 CUE domain in the C-terminal of Human Toll-interacting Protein (Tollip) ; _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 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 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 'Toll-interacting protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CUE 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 'CUE domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GSSGSSGCSEEDLKAIQDMF PNMDQEVIRSVLEAQRGNKD AAINSLLQMGEEPSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 CYS 9 SER 10 GLU 11 GLU 12 ASP 13 LEU 14 LYS 15 ALA 16 ILE 17 GLN 18 ASP 19 MET 20 PHE 21 PRO 22 ASN 23 MET 24 ASP 25 GLN 26 GLU 27 VAL 28 ILE 29 ARG 30 SER 31 VAL 32 LEU 33 GLU 34 ALA 35 GLN 36 ARG 37 GLY 38 ASN 39 LYS 40 ASP 41 ALA 42 ALA 43 ILE 44 ASN 45 SER 46 LEU 47 LEU 48 GLN 49 MET 50 GLY 51 GLU 52 GLU 53 PRO 54 SER 55 GLY 56 PRO 57 SER 58 SER 59 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-15 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 1WGL "Solution Structure Of Cue Domain In The C-Terminal Of Human Toll-Interacting Protein (Tollip)" 100.00 59 100.00 100.00 1.58e-32 DBJ BAB14283 "unnamed protein product [Homo sapiens]" 77.97 205 100.00 100.00 1.02e-21 DBJ BAC04844 "unnamed protein product [Homo sapiens]" 77.97 213 100.00 100.00 4.99e-23 DBJ BAE91749 "unnamed protein product [Macaca fascicularis]" 77.97 274 100.00 100.00 2.62e-21 DBJ BAG37964 "unnamed protein product [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 DBJ BAG52240 "unnamed protein product [Homo sapiens]" 77.97 224 100.00 100.00 1.36e-21 EMBL CAB58118 "TOLLIP protein [Homo sapiens]" 77.97 273 100.00 100.00 1.29e-21 EMBL CAB66769 "hypothetical protein [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 EMBL CAG38508 "TOLLIP [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 EMBL CAL38251 "hypothetical protein [synthetic construct]" 77.97 274 100.00 100.00 2.73e-21 GB AAH04420 "Toll interacting protein [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 GB AAH12057 "Toll interacting protein [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 GB AAH18272 "Toll interacting protein [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 GB AAX22229 "toll interacting protein [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 GB ABM82728 "toll interacting protein [synthetic construct]" 77.97 274 100.00 100.00 2.73e-21 REF NP_001248200 "toll-interacting protein [Macaca mulatta]" 77.97 274 100.00 100.00 2.62e-21 REF NP_061882 "toll-interacting protein [Homo sapiens]" 77.97 274 100.00 100.00 2.73e-21 REF XP_002821400 "PREDICTED: toll-interacting protein [Pongo abelii]" 77.97 274 100.00 100.00 2.73e-21 REF XP_003281379 "PREDICTED: toll-interacting protein isoform X1 [Nomascus leucogenys]" 77.97 274 100.00 100.00 2.73e-21 REF XP_003909416 "PREDICTED: toll-interacting protein isoform X1 [Papio anubis]" 77.97 274 100.00 100.00 2.73e-21 SP Q9H0E2 "RecName: Full=Toll-interacting protein" 77.97 274 100.00 100.00 2.73e-21 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' . Escherichia coli . plasmid P040301-83 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 'CUE 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 4.509 0.030 1 2 6 6 SER HB2 H 3.930 0.030 1 3 6 6 SER HB3 H 3.930 0.030 1 4 6 6 SER C C 174.963 0.300 1 5 6 6 SER CA C 58.713 0.300 1 6 6 6 SER CB C 63.998 0.300 1 7 7 7 GLY H H 8.462 0.030 1 8 7 7 GLY HA2 H 4.004 0.030 1 9 7 7 GLY HA3 H 4.004 0.030 1 10 7 7 GLY C C 173.728 0.300 1 11 7 7 GLY CA C 45.471 0.300 1 12 7 7 GLY N N 110.640 0.300 1 13 8 8 CYS H H 8.178 0.030 1 14 8 8 CYS HA H 4.594 0.030 1 15 8 8 CYS HB2 H 2.793 0.030 2 16 8 8 CYS HB3 H 2.926 0.030 2 17 8 8 CYS C C 174.209 0.300 1 18 8 8 CYS CA C 57.826 0.300 1 19 8 8 CYS CB C 28.861 0.300 1 20 8 8 CYS N N 117.851 0.300 1 21 9 9 SER H H 9.076 0.030 1 22 9 9 SER HA H 4.013 0.030 1 23 9 9 SER HB2 H 3.964 0.030 2 24 9 9 SER HB3 H 4.172 0.030 2 25 9 9 SER C C 175.646 0.300 1 26 9 9 SER CA C 57.715 0.300 1 27 9 9 SER CB C 64.099 0.300 1 28 9 9 SER N N 120.060 0.300 1 29 10 10 GLU H H 9.048 0.030 1 30 10 10 GLU HA H 4.025 0.030 1 31 10 10 GLU HB2 H 2.058 0.030 1 32 10 10 GLU HB3 H 2.058 0.030 1 33 10 10 GLU HG2 H 2.323 0.030 2 34 10 10 GLU HG3 H 2.395 0.030 2 35 10 10 GLU C C 178.956 0.300 1 36 10 10 GLU CA C 59.300 0.300 1 37 10 10 GLU CB C 29.436 0.300 1 38 10 10 GLU CG C 36.614 0.300 1 39 10 10 GLU N N 126.083 0.300 1 40 11 11 GLU H H 8.563 0.030 1 41 11 11 GLU HA H 4.035 0.030 1 42 11 11 GLU HB2 H 2.014 0.030 1 43 11 11 GLU HB3 H 2.014 0.030 1 44 11 11 GLU HG2 H 2.331 0.030 1 45 11 11 GLU HG3 H 2.331 0.030 1 46 11 11 GLU C C 179.246 0.300 1 47 11 11 GLU CA C 59.540 0.300 1 48 11 11 GLU CB C 29.231 0.300 1 49 11 11 GLU CG C 36.778 0.300 1 50 11 11 GLU N N 119.231 0.300 1 51 12 12 ASP H H 7.785 0.030 1 52 12 12 ASP HA H 4.477 0.030 1 53 12 12 ASP HB2 H 2.856 0.030 2 54 12 12 ASP HB3 H 2.333 0.030 2 55 12 12 ASP C C 177.655 0.300 1 56 12 12 ASP CA C 57.318 0.300 1 57 12 12 ASP CB C 40.414 0.300 1 58 12 12 ASP N N 121.669 0.300 1 59 13 13 LEU H H 7.890 0.030 1 60 13 13 LEU HA H 3.813 0.030 1 61 13 13 LEU HB2 H 1.726 0.030 2 62 13 13 LEU HB3 H 1.609 0.030 2 63 13 13 LEU HD1 H 0.845 0.030 1 64 13 13 LEU HD2 H 0.838 0.030 1 65 13 13 LEU HG H 1.578 0.030 1 66 13 13 LEU C C 178.613 0.300 1 67 13 13 LEU CA C 58.551 0.300 1 68 13 13 LEU CB C 41.607 0.300 1 69 13 13 LEU CD1 C 25.163 0.300 2 70 13 13 LEU CD2 C 24.720 0.300 2 71 13 13 LEU CG C 26.835 0.300 1 72 13 13 LEU N N 120.306 0.300 1 73 14 14 LYS H H 7.916 0.030 1 74 14 14 LYS HA H 4.004 0.030 1 75 14 14 LYS HB2 H 1.891 0.030 1 76 14 14 LYS HB3 H 1.891 0.030 1 77 14 14 LYS HD2 H 1.631 0.030 2 78 14 14 LYS HD3 H 1.737 0.030 2 79 14 14 LYS HE2 H 2.993 0.030 1 80 14 14 LYS HE3 H 2.993 0.030 1 81 14 14 LYS HG2 H 1.442 0.030 2 82 14 14 LYS HG3 H 1.525 0.030 2 83 14 14 LYS C C 177.958 0.300 1 84 14 14 LYS CA C 58.959 0.300 1 85 14 14 LYS CB C 32.150 0.300 1 86 14 14 LYS CD C 28.815 0.300 1 87 14 14 LYS CE C 42.452 0.300 1 88 14 14 LYS CG C 25.124 0.300 1 89 14 14 LYS N N 118.623 0.300 1 90 15 15 ALA H H 7.773 0.030 1 91 15 15 ALA HA H 4.165 0.030 1 92 15 15 ALA HB H 1.561 0.030 1 93 15 15 ALA C C 181.114 0.300 1 94 15 15 ALA CA C 54.986 0.300 1 95 15 15 ALA CB C 18.293 0.300 1 96 15 15 ALA N N 120.009 0.300 1 97 16 16 ILE H H 8.052 0.030 1 98 16 16 ILE HA H 3.827 0.030 1 99 16 16 ILE HB H 1.843 0.030 1 100 16 16 ILE HD1 H 0.827 0.030 1 101 16 16 ILE HG12 H 0.921 0.030 2 102 16 16 ILE HG13 H 2.064 0.030 2 103 16 16 ILE HG2 H 0.989 0.030 1 104 16 16 ILE C C 178.249 0.300 1 105 16 16 ILE CA C 65.474 0.300 1 106 16 16 ILE CB C 37.742 0.300 1 107 16 16 ILE CD1 C 14.574 0.300 1 108 16 16 ILE CG1 C 28.545 0.300 1 109 16 16 ILE CG2 C 20.331 0.300 1 110 16 16 ILE N N 117.735 0.300 1 111 17 17 GLN H H 8.637 0.030 1 112 17 17 GLN HA H 3.972 0.030 1 113 17 17 GLN HB2 H 2.203 0.030 1 114 17 17 GLN HB3 H 2.203 0.030 1 115 17 17 GLN HE21 H 7.067 0.030 2 116 17 17 GLN HE22 H 7.195 0.030 2 117 17 17 GLN HG2 H 2.320 0.030 2 118 17 17 GLN HG3 H 2.500 0.030 2 119 17 17 GLN C C 178.387 0.300 1 120 17 17 GLN CA C 59.288 0.300 1 121 17 17 GLN CB C 29.025 0.300 1 122 17 17 GLN CG C 34.822 0.300 1 123 17 17 GLN N N 121.115 0.300 1 124 17 17 GLN NE2 N 111.985 0.300 1 125 18 18 ASP H H 8.156 0.030 1 126 18 18 ASP HA H 4.357 0.030 1 127 18 18 ASP HB2 H 2.724 0.030 2 128 18 18 ASP HB3 H 2.579 0.030 2 129 18 18 ASP C C 178.059 0.300 1 130 18 18 ASP CA C 56.544 0.300 1 131 18 18 ASP CB C 40.455 0.300 1 132 18 18 ASP N N 116.237 0.300 1 133 19 19 MET H H 7.349 0.030 1 134 19 19 MET HA H 4.004 0.030 1 135 19 19 MET HB2 H 2.098 0.030 2 136 19 19 MET HB3 H 1.777 0.030 2 137 19 19 MET HE H 2.035 0.030 1 138 19 19 MET HG2 H 2.489 0.030 2 139 19 19 MET HG3 H 1.970 0.030 2 140 19 19 MET C C 175.308 0.300 1 141 19 19 MET CA C 57.598 0.300 1 142 19 19 MET CB C 34.247 0.300 1 143 19 19 MET CE C 17.011 0.300 1 144 19 19 MET CG C 32.091 0.300 1 145 19 19 MET N N 118.227 0.300 1 146 20 20 PHE H H 7.581 0.030 1 147 20 20 PHE HA H 5.067 0.030 1 148 20 20 PHE HB2 H 2.842 0.030 2 149 20 20 PHE HB3 H 3.038 0.030 2 150 20 20 PHE HD1 H 7.399 0.030 1 151 20 20 PHE HD2 H 7.399 0.030 1 152 20 20 PHE HE1 H 7.136 0.030 1 153 20 20 PHE HE2 H 7.136 0.030 1 154 20 20 PHE HZ H 7.121 0.030 1 155 20 20 PHE C C 173.976 0.300 1 156 20 20 PHE CA C 55.147 0.300 1 157 20 20 PHE CB C 39.628 0.300 1 158 20 20 PHE CD1 C 133.183 0.300 1 159 20 20 PHE CD2 C 133.183 0.300 1 160 20 20 PHE CE1 C 130.390 0.300 1 161 20 20 PHE CE2 C 130.390 0.300 1 162 20 20 PHE CZ C 128.538 0.300 1 163 20 20 PHE N N 116.599 0.300 1 164 21 21 PRO HA H 4.605 0.030 1 165 21 21 PRO HB2 H 2.343 0.030 2 166 21 21 PRO HB3 H 1.974 0.030 2 167 21 21 PRO HD2 H 3.320 0.030 2 168 21 21 PRO HD3 H 3.583 0.030 2 169 21 21 PRO HG2 H 1.849 0.030 2 170 21 21 PRO HG3 H 1.989 0.030 2 171 21 21 PRO C C 177.730 0.300 1 172 21 21 PRO CA C 64.847 0.300 1 173 21 21 PRO CB C 32.197 0.300 1 174 21 21 PRO CD C 50.354 0.300 1 175 21 21 PRO CG C 27.269 0.300 1 176 22 22 ASN H H 8.771 0.030 1 177 22 22 ASN HA H 4.846 0.030 1 178 22 22 ASN HB2 H 2.814 0.030 2 179 22 22 ASN HB3 H 2.962 0.030 2 180 22 22 ASN HD21 H 7.051 0.030 2 181 22 22 ASN HD22 H 7.690 0.030 2 182 22 22 ASN C C 175.319 0.300 1 183 22 22 ASN CA C 53.104 0.300 1 184 22 22 ASN CB C 38.646 0.300 1 185 22 22 ASN N N 114.853 0.300 1 186 22 22 ASN ND2 N 114.211 0.300 1 187 23 23 MET H H 7.668 0.030 1 188 23 23 MET HA H 4.525 0.030 1 189 23 23 MET HB2 H 1.930 0.030 2 190 23 23 MET HB3 H 2.154 0.030 2 191 23 23 MET HE H 1.881 0.030 1 192 23 23 MET HG2 H 2.497 0.030 1 193 23 23 MET HG3 H 2.497 0.030 1 194 23 23 MET C C 175.383 0.300 1 195 23 23 MET CA C 54.948 0.300 1 196 23 23 MET CB C 33.918 0.300 1 197 23 23 MET CE C 17.434 0.300 1 198 23 23 MET CG C 32.977 0.300 1 199 23 23 MET N N 120.551 0.300 1 200 24 24 ASP H H 8.603 0.030 1 201 24 24 ASP HA H 4.494 0.030 1 202 24 24 ASP HB2 H 2.724 0.030 1 203 24 24 ASP HB3 H 2.724 0.030 1 204 24 24 ASP C C 177.629 0.300 1 205 24 24 ASP CA C 54.733 0.300 1 206 24 24 ASP CB C 42.637 0.300 1 207 24 24 ASP N N 124.072 0.300 1 208 25 25 GLN H H 8.982 0.030 1 209 25 25 GLN HA H 3.866 0.030 1 210 25 25 GLN HB2 H 2.204 0.030 2 211 25 25 GLN HB3 H 2.149 0.030 2 212 25 25 GLN HE21 H 6.830 0.030 2 213 25 25 GLN HE22 H 7.751 0.030 2 214 25 25 GLN HG2 H 2.372 0.030 2 215 25 25 GLN HG3 H 2.440 0.030 2 216 25 25 GLN C C 177.831 0.300 1 217 25 25 GLN CA C 59.730 0.300 1 218 25 25 GLN CB C 28.943 0.300 1 219 25 25 GLN CG C 34.475 0.300 1 220 25 25 GLN N N 126.088 0.300 1 221 25 25 GLN NE2 N 111.691 0.300 1 222 26 26 GLU H H 8.878 0.030 1 223 26 26 GLU HA H 4.161 0.030 1 224 26 26 GLU HB2 H 2.077 0.030 1 225 26 26 GLU HB3 H 2.077 0.030 1 226 26 26 GLU HG2 H 2.351 0.030 1 227 26 26 GLU HG3 H 2.351 0.030 1 228 26 26 GLU C C 179.838 0.300 1 229 26 26 GLU CA C 58.742 0.300 1 230 26 26 GLU CB C 28.984 0.300 1 231 26 26 GLU CG C 36.449 0.300 1 232 26 26 GLU N N 118.922 0.300 1 233 27 27 VAL H H 7.450 0.030 1 234 27 27 VAL HA H 3.713 0.030 1 235 27 27 VAL HB H 2.236 0.030 1 236 27 27 VAL HG1 H 0.859 0.030 1 237 27 27 VAL HG2 H 1.064 0.030 1 238 27 27 VAL C C 178.186 0.300 1 239 27 27 VAL CA C 65.990 0.300 1 240 27 27 VAL CB C 31.580 0.300 1 241 27 27 VAL CG1 C 20.973 0.300 2 242 27 27 VAL CG2 C 22.634 0.300 2 243 27 27 VAL N N 121.898 0.300 1 244 28 28 ILE H H 7.371 0.030 1 245 28 28 ILE HA H 3.351 0.030 1 246 28 28 ILE HB H 1.866 0.030 1 247 28 28 ILE HD1 H 0.872 0.030 1 248 28 28 ILE HG12 H 0.928 0.030 2 249 28 28 ILE HG13 H 1.624 0.030 2 250 28 28 ILE HG2 H 0.830 0.030 1 251 28 28 ILE C C 177.213 0.300 1 252 28 28 ILE CA C 66.138 0.300 1 253 28 28 ILE CB C 37.577 0.300 1 254 28 28 ILE CD1 C 14.107 0.300 1 255 28 28 ILE CG1 C 29.062 0.300 1 256 28 28 ILE CG2 C 17.899 0.300 1 257 28 28 ILE N N 118.745 0.300 1 258 29 29 ARG H H 8.248 0.030 1 259 29 29 ARG HA H 3.784 0.030 1 260 29 29 ARG HB2 H 1.868 0.030 1 261 29 29 ARG HB3 H 1.868 0.030 1 262 29 29 ARG HD2 H 3.217 0.030 1 263 29 29 ARG HD3 H 3.217 0.030 1 264 29 29 ARG HE H 7.797 0.030 1 265 29 29 ARG HG2 H 1.688 0.030 2 266 29 29 ARG HG3 H 1.557 0.030 2 267 29 29 ARG C C 178.210 0.300 1 268 29 29 ARG CA C 60.221 0.300 1 269 29 29 ARG CB C 30.053 0.300 1 270 29 29 ARG CD C 43.028 0.300 1 271 29 29 ARG CG C 27.485 0.300 1 272 29 29 ARG N N 118.146 0.300 1 273 29 29 ARG NE N 83.366 0.300 1 274 30 30 SER H H 7.962 0.030 1 275 30 30 SER HA H 4.204 0.030 1 276 30 30 SER HB2 H 4.033 0.030 1 277 30 30 SER HB3 H 4.033 0.030 1 278 30 30 SER C C 177.667 0.300 1 279 30 30 SER CA C 61.905 0.300 1 280 30 30 SER CB C 62.879 0.300 1 281 30 30 SER N N 114.119 0.300 1 282 31 31 VAL H H 8.275 0.030 1 283 31 31 VAL HA H 3.814 0.030 1 284 31 31 VAL HB H 2.046 0.030 1 285 31 31 VAL HG1 H 0.955 0.030 1 286 31 31 VAL HG2 H 0.981 0.030 1 287 31 31 VAL C C 177.781 0.300 1 288 31 31 VAL CA C 66.342 0.300 1 289 31 31 VAL CB C 31.697 0.300 1 290 31 31 VAL CG1 C 21.931 0.300 2 291 31 31 VAL CG2 C 22.839 0.300 2 292 31 31 VAL N N 124.361 0.300 1 293 32 32 LEU H H 8.459 0.030 1 294 32 32 LEU HA H 3.842 0.030 1 295 32 32 LEU HB2 H 1.898 0.030 2 296 32 32 LEU HB3 H 1.393 0.030 2 297 32 32 LEU HD1 H 0.827 0.030 1 298 32 32 LEU HD2 H 0.697 0.030 1 299 32 32 LEU HG H 1.573 0.030 1 300 32 32 LEU C C 179.485 0.300 1 301 32 32 LEU CA C 58.718 0.300 1 302 32 32 LEU CB C 41.854 0.300 1 303 32 32 LEU CD1 C 25.580 0.300 2 304 32 32 LEU CD2 C 23.560 0.300 2 305 32 32 LEU CG C 27.568 0.300 1 306 32 32 LEU N N 121.279 0.300 1 307 33 33 GLU H H 8.440 0.030 1 308 33 33 GLU HA H 3.974 0.030 1 309 33 33 GLU HB2 H 2.054 0.030 2 310 33 33 GLU HB3 H 2.110 0.030 2 311 33 33 GLU HG2 H 2.193 0.030 2 312 33 33 GLU HG3 H 2.420 0.030 2 313 33 33 GLU C C 180.963 0.300 1 314 33 33 GLU CA C 59.587 0.300 1 315 33 33 GLU CB C 29.518 0.300 1 316 33 33 GLU CG C 36.778 0.300 1 317 33 33 GLU N N 118.583 0.300 1 318 34 34 ALA H H 8.326 0.030 1 319 34 34 ALA HA H 4.193 0.030 1 320 34 34 ALA HB H 1.603 0.030 1 321 34 34 ALA C C 179.701 0.300 1 322 34 34 ALA CA C 55.090 0.300 1 323 34 34 ALA CB C 18.084 0.300 1 324 34 34 ALA N N 125.019 0.300 1 325 35 35 GLN H H 7.748 0.030 1 326 35 35 GLN HA H 4.585 0.030 1 327 35 35 GLN HB2 H 2.656 0.030 2 328 35 35 GLN HB3 H 1.712 0.030 2 329 35 35 GLN HE21 H 6.733 0.030 2 330 35 35 GLN HE22 H 7.177 0.030 2 331 35 35 GLN HG2 H 2.698 0.030 2 332 35 35 GLN HG3 H 1.833 0.030 2 333 35 35 GLN C C 175.939 0.300 1 334 35 35 GLN CA C 53.647 0.300 1 335 35 35 GLN CB C 26.726 0.300 1 336 35 35 GLN CG C 31.515 0.300 1 337 35 35 GLN N N 113.584 0.300 1 338 35 35 GLN NE2 N 112.087 0.300 1 339 36 36 ARG H H 8.171 0.030 1 340 36 36 ARG HA H 3.993 0.030 1 341 36 36 ARG HB2 H 1.982 0.030 2 342 36 36 ARG HB3 H 2.045 0.030 2 343 36 36 ARG HD2 H 3.240 0.030 1 344 36 36 ARG HD3 H 3.240 0.030 1 345 36 36 ARG HG2 H 1.619 0.030 1 346 36 36 ARG HG3 H 1.619 0.030 1 347 36 36 ARG C C 176.824 0.300 1 348 36 36 ARG CA C 56.711 0.300 1 349 36 36 ARG CB C 26.887 0.300 1 350 36 36 ARG CD C 43.382 0.300 1 351 36 36 ARG CG C 27.239 0.300 1 352 36 36 ARG N N 117.607 0.300 1 353 37 37 GLY H H 8.669 0.030 1 354 37 37 GLY HA2 H 4.138 0.030 2 355 37 37 GLY HA3 H 3.353 0.030 2 356 37 37 GLY C C 173.489 0.300 1 357 37 37 GLY CA C 45.794 0.300 1 358 37 37 GLY N N 104.014 0.300 1 359 38 38 ASN H H 7.361 0.030 1 360 38 38 ASN HA H 4.655 0.030 1 361 38 38 ASN HB2 H 3.184 0.030 2 362 38 38 ASN HB3 H 2.811 0.030 2 363 38 38 ASN HD21 H 7.163 0.030 2 364 38 38 ASN HD22 H 7.725 0.030 2 365 38 38 ASN C C 174.135 0.300 1 366 38 38 ASN CA C 53.166 0.300 1 367 38 38 ASN CB C 38.729 0.300 1 368 38 38 ASN N N 118.961 0.300 1 369 38 38 ASN ND2 N 113.200 0.300 1 370 39 39 LYS H H 8.661 0.030 1 371 39 39 LYS HA H 3.680 0.030 1 372 39 39 LYS HB2 H 1.789 0.030 1 373 39 39 LYS HB3 H 1.789 0.030 1 374 39 39 LYS HD2 H 1.673 0.030 1 375 39 39 LYS HD3 H 1.673 0.030 1 376 39 39 LYS HE2 H 2.807 0.030 2 377 39 39 LYS HE3 H 2.955 0.030 2 378 39 39 LYS HG2 H 1.347 0.030 2 379 39 39 LYS HG3 H 1.404 0.030 2 380 39 39 LYS C C 176.947 0.300 1 381 39 39 LYS CA C 60.345 0.300 1 382 39 39 LYS CB C 32.643 0.300 1 383 39 39 LYS CD C 29.623 0.300 1 384 39 39 LYS CE C 41.630 0.300 1 385 39 39 LYS CG C 24.689 0.300 1 386 39 39 LYS N N 129.144 0.300 1 387 40 40 ASP H H 8.195 0.030 1 388 40 40 ASP HA H 4.362 0.030 1 389 40 40 ASP HB2 H 2.630 0.030 2 390 40 40 ASP HB3 H 2.686 0.030 2 391 40 40 ASP C C 178.792 0.300 1 392 40 40 ASP CA C 57.803 0.300 1 393 40 40 ASP CB C 40.298 0.300 1 394 40 40 ASP N N 118.475 0.300 1 395 41 41 ALA H H 8.002 0.030 1 396 41 41 ALA HA H 4.159 0.030 1 397 41 41 ALA HB H 1.460 0.030 1 398 41 41 ALA C C 180.912 0.300 1 399 41 41 ALA CA C 54.428 0.300 1 400 41 41 ALA CB C 18.340 0.300 1 401 41 41 ALA N N 122.528 0.300 1 402 42 42 ALA H H 8.329 0.030 1 403 42 42 ALA HA H 3.821 0.030 1 404 42 42 ALA HB H 1.356 0.030 1 405 42 42 ALA C C 178.527 0.300 1 406 42 42 ALA CA C 55.361 0.300 1 407 42 42 ALA CB C 18.542 0.300 1 408 42 42 ALA N N 121.693 0.300 1 409 43 43 ILE H H 8.561 0.030 1 410 43 43 ILE HA H 3.550 0.030 1 411 43 43 ILE HB H 2.003 0.030 1 412 43 43 ILE HD1 H 0.943 0.030 1 413 43 43 ILE HG12 H 1.187 0.030 2 414 43 43 ILE HG13 H 1.972 0.030 2 415 43 43 ILE HG2 H 1.090 0.030 1 416 43 43 ILE C C 177.417 0.300 1 417 43 43 ILE CA C 66.742 0.300 1 418 43 43 ILE CB C 38.359 0.300 1 419 43 43 ILE CD1 C 14.821 0.300 1 420 43 43 ILE CG1 C 31.104 0.300 1 421 43 43 ILE CG2 C 17.211 0.300 1 422 43 43 ILE N N 118.903 0.300 1 423 44 44 ASN H H 7.918 0.030 1 424 44 44 ASN HA H 4.448 0.030 1 425 44 44 ASN HB2 H 2.814 0.030 1 426 44 44 ASN HB3 H 2.814 0.030 1 427 44 44 ASN HD21 H 6.880 0.030 2 428 44 44 ASN HD22 H 7.610 0.030 2 429 44 44 ASN C C 177.934 0.300 1 430 44 44 ASN CA C 56.966 0.300 1 431 44 44 ASN CB C 38.382 0.300 1 432 44 44 ASN N N 116.359 0.300 1 433 44 44 ASN ND2 N 113.067 0.300 1 434 45 45 SER H H 8.013 0.030 1 435 45 45 SER HA H 4.159 0.030 1 436 45 45 SER HB2 H 3.848 0.030 2 437 45 45 SER HB3 H 3.947 0.030 2 438 45 45 SER C C 176.986 0.300 1 439 45 45 SER CA C 62.372 0.300 1 440 45 45 SER CB C 63.283 0.300 1 441 45 45 SER N N 115.554 0.300 1 442 46 46 LEU H H 8.148 0.030 1 443 46 46 LEU HA H 3.911 0.030 1 444 46 46 LEU HB2 H 1.512 0.030 2 445 46 46 LEU HB3 H 0.288 0.030 2 446 46 46 LEU HD1 H 0.382 0.030 1 447 46 46 LEU HD2 H 0.599 0.030 1 448 46 46 LEU HG H 1.623 0.030 1 449 46 46 LEU C C 179.790 0.300 1 450 46 46 LEU CA C 58.001 0.300 1 451 46 46 LEU CB C 40.990 0.300 1 452 46 46 LEU CD1 C 27.052 0.300 2 453 46 46 LEU CD2 C 23.671 0.300 2 454 46 46 LEU CG C 27.052 0.300 1 455 46 46 LEU N N 123.213 0.300 1 456 47 47 LEU H H 8.426 0.030 1 457 47 47 LEU HA H 4.265 0.030 1 458 47 47 LEU HB2 H 2.066 0.030 2 459 47 47 LEU HB3 H 1.586 0.030 2 460 47 47 LEU HD1 H 1.010 0.030 1 461 47 47 LEU HD2 H 1.072 0.030 1 462 47 47 LEU HG H 2.088 0.030 1 463 47 47 LEU C C 180.381 0.300 1 464 47 47 LEU CA C 57.615 0.300 1 465 47 47 LEU CB C 42.141 0.300 1 466 47 47 LEU CD1 C 25.914 0.300 2 467 47 47 LEU CD2 C 23.119 0.300 2 468 47 47 LEU CG C 27.052 0.300 1 469 47 47 LEU N N 119.924 0.300 1 470 48 48 GLN H H 7.747 0.030 1 471 48 48 GLN HA H 4.200 0.030 1 472 48 48 GLN HB2 H 2.139 0.030 2 473 48 48 GLN HB3 H 2.253 0.030 2 474 48 48 GLN HE21 H 6.816 0.030 2 475 48 48 GLN HE22 H 7.409 0.030 2 476 48 48 GLN HG2 H 2.440 0.030 2 477 48 48 GLN HG3 H 2.552 0.030 2 478 48 48 GLN C C 177.553 0.300 1 479 48 48 GLN CA C 57.298 0.300 1 480 48 48 GLN CB C 28.614 0.300 1 481 48 48 GLN CG C 34.064 0.300 1 482 48 48 GLN N N 117.713 0.300 1 483 48 48 GLN NE2 N 112.046 0.300 1 484 49 49 MET H H 7.641 0.030 1 485 49 49 MET HA H 4.261 0.030 1 486 49 49 MET HB2 H 2.116 0.030 2 487 49 49 MET HB3 H 2.224 0.030 2 488 49 49 MET HE H 1.967 0.030 1 489 49 49 MET HG2 H 2.586 0.030 2 490 49 49 MET HG3 H 2.734 0.030 2 491 49 49 MET C C 176.772 0.300 1 492 49 49 MET CA C 57.340 0.300 1 493 49 49 MET CB C 33.330 0.300 1 494 49 49 MET CE C 16.739 0.300 1 495 49 49 MET CG C 32.150 0.300 1 496 49 49 MET N N 118.384 0.300 1 497 50 50 GLY H H 7.936 0.030 1 498 50 50 GLY HA2 H 3.961 0.030 2 499 50 50 GLY HA3 H 4.047 0.030 2 500 50 50 GLY C C 174.158 0.300 1 501 50 50 GLY CA C 45.319 0.300 1 502 50 50 GLY N N 107.327 0.300 1 503 51 51 GLU H H 7.835 0.030 1 504 51 51 GLU HA H 4.355 0.030 1 505 51 51 GLU HB2 H 2.035 0.030 2 506 51 51 GLU HB3 H 1.793 0.030 2 507 51 51 GLU HG2 H 2.191 0.030 2 508 51 51 GLU HG3 H 2.286 0.030 2 509 51 51 GLU C C 176.290 0.300 1 510 51 51 GLU CA C 56.007 0.300 1 511 51 51 GLU CB C 30.460 0.300 1 512 51 51 GLU CG C 35.956 0.300 1 513 51 51 GLU N N 119.958 0.300 1 514 52 52 GLU H H 8.517 0.030 1 515 52 52 GLU HA H 4.678 0.030 1 516 52 52 GLU HB2 H 2.043 0.030 2 517 52 52 GLU HB3 H 1.936 0.030 2 518 52 52 GLU HG2 H 2.300 0.030 1 519 52 52 GLU HG3 H 2.300 0.030 1 520 52 52 GLU C C 174.654 0.300 1 521 52 52 GLU CA C 54.086 0.300 1 522 52 52 GLU CB C 30.317 0.300 1 523 52 52 GLU CG C 35.956 0.300 1 524 52 52 GLU N N 123.338 0.300 1 525 53 53 PRO HA H 4.415 0.030 1 526 53 53 PRO HB2 H 1.914 0.030 2 527 53 53 PRO HB3 H 2.079 0.030 2 528 53 53 PRO HD2 H 3.741 0.030 2 529 53 53 PRO HD3 H 3.835 0.030 2 530 53 53 PRO HG2 H 1.983 0.030 2 531 53 53 PRO HG3 H 2.031 0.030 2 532 53 53 PRO C C 177.097 0.300 1 533 53 53 PRO CA C 63.017 0.300 1 534 53 53 PRO CB C 32.194 0.300 1 535 53 53 PRO CD C 50.676 0.300 1 536 53 53 PRO CG C 27.321 0.300 1 537 54 54 SER H H 8.561 0.030 1 538 54 54 SER HA H 4.488 0.030 1 539 54 54 SER HB2 H 3.867 0.030 1 540 54 54 SER HB3 H 3.867 0.030 1 541 54 54 SER C C 174.750 0.300 1 542 54 54 SER CA C 58.350 0.300 1 543 54 54 SER CB C 63.970 0.300 1 544 54 54 SER N N 116.315 0.300 1 545 55 55 GLY H H 8.232 0.030 1 546 55 55 GLY HA2 H 4.078 0.030 2 547 55 55 GLY HA3 H 4.193 0.030 2 548 55 55 GLY C C 171.795 0.300 1 549 55 55 GLY CA C 44.645 0.300 1 550 55 55 GLY N N 110.646 0.300 1 551 56 56 PRO HA H 4.484 0.030 1 552 56 56 PRO HB2 H 2.306 0.030 2 553 56 56 PRO HB3 H 1.969 0.030 2 554 56 56 PRO HD2 H 3.627 0.030 1 555 56 56 PRO HD3 H 3.627 0.030 1 556 56 56 PRO CA C 63.152 0.300 1 557 56 56 PRO CB C 32.264 0.300 1 558 56 56 PRO CD C 49.818 0.300 1 stop_ save_