data_16484 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of CIP75 UBA domain ; _BMRB_accession_number 16484 _BMRB_flat_file_name bmr16484.str _Entry_type original _Submission_date 2009-09-08 _Accession_date 2009-09-08 _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 Kieken Fabien . . 2 Spagnol Gaelle . . 3 Su Vivian . . 4 Lau Alan F. . 5 Sorgen Paul L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 311 "13C chemical shifts" 162 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-03-19 update BMRB 'completed entry citation' 2010-02-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: UBA domain of CIP75.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20127391 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kieken Fabien . . 2 Spagnol Gaelle . . 3 Su Vivian . . 4 Lau Alan F. . 5 Sorgen Paul L. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 46 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 245 _Page_last 250 _Year 2010 _Details . loop_ _Keyword CIP75 Cx43 'UBA domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CIP75_UBA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CIP75_UBA $CIP75_UBA stop_ _System_molecular_weight 5698.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'proteasomal degradation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CIP75_UBA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CIP75_UBA _Molecular_mass 5698.4 _Mol_thiol_state 'not present' loop_ _Biological_function 'proteasomal degradation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; GPLGSMPEVRFQQQLEQLNS MGFINREANLQALIATGGDI NAAIERLLGSQLS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 MET 7 PRO 8 GLU 9 VAL 10 ARG 11 PHE 12 GLN 13 GLN 14 GLN 15 LEU 16 GLU 17 GLN 18 LEU 19 ASN 20 SER 21 MET 22 GLY 23 PHE 24 ILE 25 ASN 26 ARG 27 GLU 28 ALA 29 ASN 30 LEU 31 GLN 32 ALA 33 LEU 34 ILE 35 ALA 36 THR 37 GLY 38 GLY 39 ASP 40 ILE 41 ASN 42 ALA 43 ALA 44 ILE 45 GLU 46 ARG 47 LEU 48 LEU 49 GLY 50 SER 51 GLN 52 LEU 53 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KNZ "Nmr Structure Of Cip75 Uba Domain" 100.00 53 100.00 100.00 1.55e-27 DBJ BAB40326 "UBIN [Mus musculus]" 90.57 596 100.00 100.00 6.51e-22 DBJ BAC36837 "unnamed protein product [Mus musculus]" 90.57 48 100.00 100.00 8.65e-24 DBJ BAD92803 "ataxin-1 ubiquitin-like interacting protein variant [Homo sapiens]" 88.68 600 100.00 100.00 2.82e-21 DBJ BAG37034 "unnamed protein product [Homo sapiens]" 88.68 601 100.00 100.00 2.74e-21 DBJ BAG64068 "unnamed protein product [Homo sapiens]" 88.68 581 100.00 100.00 2.97e-21 GB AAF19084 "HRIHFB2157-like protein [Homo sapiens]" 88.68 444 100.00 100.00 2.37e-21 GB AAF80171 "A1U [Homo sapiens]" 88.68 601 100.00 100.00 3.25e-21 GB AAH06410 "UBQLN4 protein [Homo sapiens]" 88.68 62 100.00 100.00 5.51e-23 GB AAH17686 "Ubiquilin 4 [Mus musculus]" 90.57 596 100.00 100.00 6.51e-22 GB AAH18403 "Ubiquilin 4 [Homo sapiens]" 88.68 601 100.00 100.00 2.72e-21 REF NP_001291271 "ubiquilin-4 isoform 2 [Homo sapiens]" 88.68 581 100.00 100.00 2.97e-21 REF NP_064516 "ubiquilin-4 isoform 1 [Homo sapiens]" 88.68 601 100.00 100.00 2.72e-21 REF NP_277068 "ubiquilin-4 [Mus musculus]" 90.57 596 100.00 100.00 6.51e-22 REF XP_001117405 "PREDICTED: ubiquilin-4-like [Macaca mulatta]" 88.68 141 100.00 100.00 7.53e-23 REF XP_001163250 "PREDICTED: ubiquilin-4 isoform X1 [Pan troglodytes]" 88.68 601 100.00 100.00 2.74e-21 SP Q99NB8 "RecName: Full=Ubiquilin-4; AltName: Full=Ataxin-1 interacting ubiquitin-like protein; Short=A1Up; AltName: Full=Ataxin-1 ubiqui" 90.57 596 100.00 100.00 6.51e-22 SP Q9NRR5 "RecName: Full=Ubiquilin-4; AltName: Full=Ataxin-1 interacting ubiquitin-like protein; Short=A1Up; AltName: Full=Ataxin-1 ubiqui" 88.68 601 100.00 100.00 2.72e-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 $CIP75_UBA Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CIP75_UBA 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-6P-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 5.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CIP75_UBA 1.5-2.0 mM '[U-13C; U-15N]' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . pH pressure 1 . atm 'temperature controller setting' 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.958 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D C(CO)NH' '3D HBHA(CO)NH' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CIP75_UBA _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 1 1 GLY HA2 H 3.940 0.05 2 2 2 2 PRO HA H 4.430 0.05 1 3 2 2 PRO HB2 H 1.915 0.05 2 4 2 2 PRO HB3 H 2.284 0.05 2 5 2 2 PRO HD2 H 3.536 0.05 2 6 2 2 PRO HD3 H 3.536 0.05 2 7 2 2 PRO HG2 H 1.973 0.05 2 8 2 2 PRO HG3 H 1.973 0.05 2 9 2 2 PRO CA C 61.800 0.5 1 10 2 2 PRO CB C 30.600 0.5 1 11 2 2 PRO CD C 47.800 0.5 1 12 2 2 PRO CG C 25.500 0.5 1 13 3 3 LEU H H 8.670 0.05 1 14 3 3 LEU HA H 4.277 0.05 1 15 3 3 LEU HB2 H 1.550 0.05 2 16 3 3 LEU HB3 H 1.651 0.05 2 17 3 3 LEU HD1 H 0.908 0.05 2 18 3 3 LEU HD2 H 0.852 0.05 2 19 3 3 LEU HG H 1.642 0.05 1 20 3 3 LEU CA C 54.130 0.5 1 21 3 3 LEU CB C 40.374 0.5 1 22 3 3 LEU CD1 C 23.400 0.5 1 23 3 3 LEU CD2 C 22.300 0.5 1 24 3 3 LEU CG C 25.300 0.5 1 25 3 3 LEU N N 124.500 0.5 1 26 4 4 GLY H H 8.460 0.05 1 27 4 4 GLY HA2 H 3.904 0.05 2 28 4 4 GLY HA3 H 3.904 0.05 2 29 4 4 GLY CA C 43.500 0.5 1 30 4 4 GLY N N 110.700 0.5 1 31 5 5 SER H H 8.120 0.05 1 32 5 5 SER HA H 4.400 0.05 1 33 5 5 SER HB2 H 3.813 0.05 2 34 5 5 SER HB3 H 3.813 0.05 2 35 5 5 SER CA C 56.600 0.5 1 36 5 5 SER CB C 62.500 0.5 1 37 5 5 SER N N 116.300 0.5 1 38 6 6 MET H H 8.520 0.05 1 39 6 6 MET HA H 4.700 0.05 1 40 6 6 MET HB2 H 1.975 0.05 2 41 6 6 MET HB3 H 2.185 0.05 2 42 6 6 MET HE H 2.060 0.05 1 43 6 6 MET HG2 H 2.554 0.05 2 44 6 6 MET HG3 H 2.685 0.05 2 45 6 6 MET CA C 52.800 0.5 1 46 6 6 MET CB C 29.330 0.5 1 47 6 6 MET CE C 15.300 0.5 1 48 6 6 MET CG C 30.500 0.5 1 49 6 6 MET N N 124.300 0.5 1 50 7 7 PRO HA H 3.910 0.05 1 51 7 7 PRO HB2 H 1.920 0.05 2 52 7 7 PRO HB3 H 2.265 0.05 2 53 7 7 PRO HD2 H 3.820 0.05 2 54 7 7 PRO HD3 H 3.820 0.05 2 55 7 7 PRO HG2 H 2.050 0.05 2 56 7 7 PRO HG3 H 2.100 0.05 2 57 7 7 PRO CA C 63.300 0.5 1 58 7 7 PRO CB C 30.600 0.5 1 59 7 7 PRO CD C 48.500 0.5 1 60 7 7 PRO CG C 25.400 0.5 1 61 8 8 GLU H H 9.240 0.05 1 62 8 8 GLU HA H 3.900 0.05 1 63 8 8 GLU HB2 H 1.910 0.05 2 64 8 8 GLU HB3 H 1.910 0.05 2 65 8 8 GLU HG2 H 2.180 0.05 2 66 8 8 GLU HG3 H 2.180 0.05 2 67 8 8 GLU CA C 56.800 0.5 1 68 8 8 GLU CB C 27.300 0.5 1 69 8 8 GLU CG C 35.000 0.5 1 70 9 9 VAL H H 7.550 0.05 1 71 9 9 VAL HA H 3.900 0.05 1 72 9 9 VAL HB H 2.088 0.05 1 73 9 9 VAL HG1 H 0.902 0.05 2 74 9 9 VAL HG2 H 0.900 0.05 2 75 9 9 VAL CA C 62.200 0.5 1 76 9 9 VAL CB C 30.640 0.5 1 77 9 9 VAL CG1 C 18.740 0.5 1 78 9 9 VAL CG2 C 20.000 0.5 1 79 10 10 ARG H H 8.150 0.05 1 80 10 10 ARG HA H 3.890 0.05 1 81 10 10 ARG HB2 H 1.065 0.05 2 82 10 10 ARG HB3 H 1.345 0.05 2 83 10 10 ARG HD2 H 2.671 0.05 2 84 10 10 ARG HD3 H 2.809 0.05 2 85 10 10 ARG HG2 H 0.900 0.05 2 86 10 10 ARG HG3 H 1.180 0.05 2 87 10 10 ARG CA C 57.012 0.5 1 88 10 10 ARG CB C 29.120 0.5 1 89 10 10 ARG CD C 42.200 0.5 1 90 10 10 ARG CG C 24.800 0.5 1 91 10 10 ARG N N 124.160 0.5 1 92 11 11 PHE H H 8.220 0.05 1 93 11 11 PHE HA H 5.420 0.05 1 94 11 11 PHE HB2 H 2.750 0.05 2 95 11 11 PHE HB3 H 3.430 0.05 2 96 11 11 PHE HD1 H 7.030 0.05 3 97 11 11 PHE HD2 H 7.030 0.05 3 98 11 11 PHE HE1 H 6.980 0.05 3 99 11 11 PHE HE2 H 6.980 0.05 3 100 11 11 PHE HZ H 7.190 0.05 1 101 11 11 PHE CA C 53.500 0.5 1 102 11 11 PHE CB C 36.500 0.5 1 103 11 11 PHE N N 116.100 0.5 1 104 12 12 GLN H H 7.410 0.05 1 105 12 12 GLN HA H 3.920 0.05 1 106 12 12 GLN HB2 H 2.110 0.05 2 107 12 12 GLN HB3 H 2.384 0.05 2 108 12 12 GLN HE21 H 7.700 0.05 2 109 12 12 GLN HE22 H 6.920 0.05 2 110 12 12 GLN HG2 H 2.414 0.05 2 111 12 12 GLN HG3 H 2.414 0.05 2 112 12 12 GLN CA C 59.125 0.5 1 113 12 12 GLN CB C 27.250 0.5 1 114 12 12 GLN CG C 31.590 0.5 1 115 12 12 GLN N N 121.500 0.5 1 116 12 12 GLN NE2 N 113.800 0.5 1 117 13 13 GLN H H 9.070 0.05 1 118 13 13 GLN HA H 4.090 0.05 1 119 13 13 GLN HB2 H 2.080 0.05 2 120 13 13 GLN HB3 H 2.080 0.05 2 121 13 13 GLN HE21 H 7.660 0.05 2 122 13 13 GLN HE22 H 6.920 0.05 2 123 13 13 GLN HG2 H 2.362 0.05 2 124 13 13 GLN HG3 H 2.476 0.05 2 125 13 13 GLN CA C 57.870 0.5 1 126 13 13 GLN CB C 26.620 0.5 1 127 13 13 GLN CG C 32.400 0.5 1 128 13 13 GLN N N 120.180 0.5 1 129 13 13 GLN NE2 N 114.300 0.5 1 130 14 14 GLN H H 9.320 0.05 1 131 14 14 GLN HA H 3.993 0.05 1 132 14 14 GLN HB2 H 1.625 0.05 2 133 14 14 GLN HB3 H 2.119 0.05 2 134 14 14 GLN HE21 H 7.980 0.05 2 135 14 14 GLN HE22 H 7.390 0.05 2 136 14 14 GLN HG2 H 2.503 0.05 2 137 14 14 GLN HG3 H 2.668 0.05 2 138 14 14 GLN CA C 59.130 0.5 1 139 14 14 GLN CB C 27.890 0.5 1 140 14 14 GLN CG C 32.500 0.5 1 141 14 14 GLN N N 123.000 0.5 1 142 14 14 GLN NE2 N 114.050 0.5 1 143 15 15 LEU H H 8.780 0.05 1 144 15 15 LEU HA H 3.870 0.05 1 145 15 15 LEU HB2 H 1.500 0.05 2 146 15 15 LEU HB3 H 2.010 0.05 2 147 15 15 LEU HD1 H 0.893 0.05 2 148 15 15 LEU HD2 H 0.809 0.05 2 149 15 15 LEU HG H 1.652 0.05 1 150 15 15 LEU CA C 56.604 0.5 1 151 15 15 LEU CB C 39.750 0.5 1 152 15 15 LEU CD1 C 24.100 0.5 1 153 15 15 LEU CD2 C 22.800 0.5 1 154 15 15 LEU CG C 24.500 0.5 1 155 15 15 LEU N N 121.520 0.5 1 156 16 16 GLU H H 7.880 0.05 1 157 16 16 GLU HA H 4.136 0.05 1 158 16 16 GLU HB2 H 2.186 0.05 2 159 16 16 GLU HB3 H 2.186 0.05 2 160 16 16 GLU HG2 H 2.336 0.05 2 161 16 16 GLU HG3 H 2.461 0.05 2 162 16 16 GLU CA C 57.260 0.5 1 163 16 16 GLU CB C 27.250 0.5 1 164 16 16 GLU CG C 34.200 0.5 1 165 16 16 GLU N N 122.780 0.5 1 166 17 17 GLN H H 8.330 0.05 1 167 17 17 GLN HA H 4.060 0.05 1 168 17 17 GLN HB2 H 1.950 0.05 2 169 17 17 GLN HB3 H 2.180 0.05 2 170 17 17 GLN HE21 H 7.290 0.05 2 171 17 17 GLN HE22 H 6.830 0.05 2 172 17 17 GLN HG2 H 2.326 0.05 2 173 17 17 GLN HG3 H 2.476 0.05 2 174 17 17 GLN CA C 57.770 0.5 1 175 17 17 GLN CB C 26.200 0.5 1 176 17 17 GLN CG C 32.300 0.5 1 177 17 17 GLN N N 123.030 0.5 1 178 17 17 GLN NE2 N 112.000 0.5 1 179 18 18 LEU H H 8.780 0.05 1 180 18 18 LEU HA H 4.140 0.05 1 181 18 18 LEU HB2 H 1.490 0.05 2 182 18 18 LEU HB3 H 1.893 0.05 2 183 18 18 LEU HD1 H 0.517 0.05 2 184 18 18 LEU HD2 H 0.513 0.05 2 185 18 18 LEU HG H 1.756 0.05 1 186 18 18 LEU CA C 57.260 0.5 1 187 18 18 LEU CB C 39.350 0.5 1 188 18 18 LEU CD1 C 21.700 0.5 1 189 18 18 LEU CD2 C 24.700 0.5 1 190 18 18 LEU CG C 24.900 0.5 1 191 18 18 LEU N N 121.520 0.5 1 192 19 19 ASN H H 7.950 0.05 1 193 19 19 ASN HA H 4.376 0.05 1 194 19 19 ASN HB2 H 2.755 0.05 2 195 19 19 ASN HB3 H 2.907 0.05 2 196 19 19 ASN HD21 H 7.950 0.05 2 197 19 19 ASN HD22 H 7.040 0.05 2 198 19 19 ASN CA C 56.009 0.5 1 199 19 19 ASN CB C 37.890 0.5 1 200 19 19 ASN N N 120.030 0.5 1 201 19 19 ASN ND2 N 115.300 0.5 1 202 20 20 SER H H 8.340 0.05 1 203 20 20 SER HA H 4.230 0.05 1 204 20 20 SER HB2 H 4.056 0.05 2 205 20 20 SER HB3 H 4.120 0.05 2 206 20 20 SER CA C 59.736 0.5 1 207 20 20 SER CB C 61.100 0.5 1 208 20 20 SER N N 118.690 0.5 1 209 21 21 MET H H 7.670 0.05 1 210 21 21 MET HA H 4.365 0.05 1 211 21 21 MET HB2 H 2.352 0.05 2 212 21 21 MET HB3 H 2.475 0.05 2 213 21 21 MET HE H 2.135 0.05 1 214 21 21 MET HG2 H 2.598 0.05 2 215 21 21 MET HG3 H 2.872 0.05 2 216 21 21 MET CA C 54.759 0.5 1 217 21 21 MET CB C 32.668 0.5 1 218 21 21 MET CE C 15.800 0.5 1 219 21 21 MET CG C 30.879 0.5 1 220 21 21 MET N N 120.800 0.5 1 221 22 22 GLY H H 7.790 0.05 1 222 22 22 GLY HA2 H 3.472 0.05 2 223 22 22 GLY HA3 H 4.110 0.05 2 224 22 22 GLY CA C 43.500 0.5 1 225 22 22 GLY N N 107.100 0.5 1 226 23 23 PHE H H 7.895 0.05 1 227 23 23 PHE HA H 4.630 0.05 1 228 23 23 PHE HB2 H 2.766 0.05 2 229 23 23 PHE HB3 H 3.476 0.05 2 230 23 23 PHE HD1 H 7.250 0.05 3 231 23 23 PHE HD2 H 7.250 0.05 3 232 23 23 PHE HE1 H 6.900 0.05 3 233 23 23 PHE HE2 H 6.900 0.05 3 234 23 23 PHE HZ H 7.140 0.05 1 235 23 23 PHE CA C 56.014 0.5 1 236 23 23 PHE CB C 35.380 0.5 1 237 23 23 PHE N N 124.390 0.5 1 238 24 24 ILE H H 7.790 0.05 1 239 24 24 ILE HA H 4.450 0.05 1 240 24 24 ILE HB H 2.216 0.05 1 241 24 24 ILE HD1 H 0.830 0.05 1 242 24 24 ILE HG12 H 1.107 0.05 1 243 24 24 ILE HG13 H 1.203 0.05 1 244 24 24 ILE HG2 H 0.807 0.05 2 245 24 24 ILE CA C 60.380 0.5 1 246 24 24 ILE CB C 36.608 0.5 1 247 24 24 ILE CD1 C 12.536 0.5 1 248 24 24 ILE CG1 C 24.700 0.5 2 249 24 24 ILE CG2 C 16.026 0.5 1 250 24 24 ILE N N 117.130 0.5 1 251 25 25 ASN H H 9.100 0.05 1 252 25 25 ASN HA H 4.770 0.05 1 253 25 25 ASN HB2 H 2.609 0.05 2 254 25 25 ASN HB3 H 3.331 0.05 2 255 25 25 ASN HD21 H 7.790 0.05 2 256 25 25 ASN HD22 H 7.070 0.05 2 257 25 25 ASN CA C 50.376 0.5 1 258 25 25 ASN CB C 36.018 0.5 1 259 25 25 ASN N N 125.660 0.5 1 260 25 25 ASN ND2 N 114.300 0.5 1 261 26 26 ARG H H 8.410 0.05 1 262 26 26 ARG HA H 3.783 0.05 1 263 26 26 ARG HB2 H 1.760 0.05 2 264 26 26 ARG HB3 H 1.862 0.05 2 265 26 26 ARG HD2 H 3.174 0.05 2 266 26 26 ARG HD3 H 3.206 0.05 2 267 26 26 ARG HG2 H 1.574 0.05 2 268 26 26 ARG HG3 H 1.730 0.05 2 269 26 26 ARG HH11 H 7.560 0.05 1 270 26 26 ARG CA C 58.510 0.5 1 271 26 26 ARG CB C 29.100 0.5 1 272 26 26 ARG CD C 41.650 0.5 1 273 26 26 ARG CG C 26.600 0.5 1 274 26 26 ARG N N 128.480 0.5 1 275 27 27 GLU H H 8.320 0.05 1 276 27 27 GLU HA H 3.950 0.05 1 277 27 27 GLU HB2 H 2.050 0.05 2 278 27 27 GLU HB3 H 2.080 0.05 2 279 27 27 GLU HG2 H 2.270 0.05 2 280 27 27 GLU HG3 H 2.300 0.05 2 281 27 27 GLU CA C 58.503 0.5 1 282 27 27 GLU CB C 27.000 0.5 1 283 27 27 GLU CG C 34.740 0.5 1 284 27 27 GLU N N 119.240 0.5 1 285 28 28 ALA H H 7.640 0.05 1 286 28 28 ALA HA H 4.000 0.05 1 287 28 28 ALA HB H 1.330 0.05 1 288 28 28 ALA CA C 52.880 0.5 1 289 28 28 ALA CB C 16.000 0.5 1 290 28 28 ALA N N 124.670 0.5 1 291 29 29 ASN H H 8.650 0.05 1 292 29 29 ASN HA H 4.080 0.05 1 293 29 29 ASN HB2 H 2.265 0.05 2 294 29 29 ASN HB3 H 2.967 0.05 2 295 29 29 ASN HD21 H 7.390 0.05 2 296 29 29 ASN HD22 H 6.650 0.05 2 297 29 29 ASN CA C 54.110 0.5 1 298 29 29 ASN CB C 36.630 0.5 1 299 29 29 ASN N N 122.140 0.5 1 300 29 29 ASN ND2 N 108.100 0.5 1 301 30 30 LEU H H 8.456 0.05 1 302 30 30 LEU HA H 3.860 0.05 1 303 30 30 LEU HB2 H 1.635 0.05 2 304 30 30 LEU HB3 H 1.872 0.05 2 305 30 30 LEU HD1 H 0.925 0.05 2 306 30 30 LEU HD2 H 0.950 0.05 2 307 30 30 LEU HG H 1.681 0.05 1 308 30 30 LEU CA C 56.630 0.5 1 309 30 30 LEU CB C 40.371 0.5 1 310 30 30 LEU CD1 C 24.100 0.5 1 311 30 30 LEU CD2 C 22.300 0.5 1 312 30 30 LEU CG C 25.320 0.5 1 313 30 30 LEU N N 122.060 0.5 1 314 31 31 GLN H H 7.924 0.05 1 315 31 31 GLN HA H 3.880 0.05 1 316 31 31 GLN HB2 H 2.050 0.05 2 317 31 31 GLN HB3 H 2.070 0.05 2 318 31 31 GLN HE21 H 7.670 0.05 2 319 31 31 GLN HE22 H 6.900 0.05 2 320 31 31 GLN HG2 H 2.360 0.05 2 321 31 31 GLN HG3 H 2.490 0.05 2 322 31 31 GLN CA C 57.040 0.5 1 323 31 31 GLN CB C 26.630 0.5 1 324 31 31 GLN CG C 32.200 0.5 1 325 31 31 GLN N N 117.740 0.5 1 326 31 31 GLN NE2 N 114.300 0.5 1 327 32 32 ALA H H 8.080 0.05 1 328 32 32 ALA HA H 3.980 0.05 1 329 32 32 ALA HB H 1.350 0.05 1 330 32 32 ALA CA C 53.800 0.5 1 331 32 32 ALA CB C 16.500 0.5 1 332 32 32 ALA N N 123.620 0.5 1 333 33 33 LEU H H 8.097 0.05 1 334 33 33 LEU HA H 3.630 0.05 1 335 33 33 LEU HB2 H 0.062 0.05 2 336 33 33 LEU HB3 H 1.520 0.05 2 337 33 33 LEU HD1 H 0.230 0.05 2 338 33 33 LEU HD2 H 0.550 0.05 2 339 33 33 LEU HG H 1.372 0.05 1 340 33 33 LEU CA C 55.376 0.5 1 341 33 33 LEU CB C 40.380 0.5 1 342 33 33 LEU CD1 C 21.620 0.5 1 343 33 33 LEU CD2 C 25.000 0.5 1 344 33 33 LEU CG C 25.300 0.5 1 345 33 33 LEU N N 119.400 0.5 1 346 34 34 ILE H H 8.663 0.05 1 347 34 34 ILE HA H 3.659 0.05 1 348 34 34 ILE HB H 1.787 0.05 1 349 34 34 ILE HD1 H 0.837 0.05 1 350 34 34 ILE HG12 H 1.046 0.05 1 351 34 34 ILE HG13 H 1.886 0.05 1 352 34 34 ILE HG2 H 0.880 0.05 2 353 34 34 ILE CA C 64.172 0.5 1 354 34 34 ILE CB C 37.263 0.5 1 355 34 34 ILE CD1 C 12.862 0.5 1 356 34 34 ILE CG1 C 29.134 0.5 2 357 34 34 ILE CG2 C 15.351 0.5 1 358 34 34 ILE N N 121.818 0.5 1 359 35 35 ALA H H 7.748 0.05 1 360 35 35 ALA HA H 4.132 0.05 1 361 35 35 ALA HB H 1.437 0.05 1 362 35 35 ALA CA C 52.865 0.5 1 363 35 35 ALA CB C 16.607 0.5 1 364 35 35 ALA N N 122.600 0.5 1 365 36 36 THR H H 7.666 0.05 1 366 36 36 THR HA H 4.533 0.05 1 367 36 36 THR HB H 4.622 0.05 1 368 36 36 THR HG1 H 3.850 0.05 1 369 36 36 THR HG2 H 0.965 0.05 1 370 36 36 THR CA C 59.120 0.5 1 371 36 36 THR CB C 67.875 0.5 1 372 36 36 THR CG2 C 19.120 0.5 1 373 36 36 THR N N 106.920 0.5 1 374 37 37 GLY H H 7.710 0.05 1 375 37 37 GLY HA2 H 4.020 0.05 2 376 37 37 GLY HA3 H 4.020 0.05 2 377 37 37 GLY CA C 45.377 0.5 1 378 37 37 GLY N N 114.180 0.5 1 379 38 38 GLY H H 8.870 0.05 1 380 38 38 GLY HA2 H 2.495 0.05 2 381 38 38 GLY HA3 H 3.990 0.05 2 382 38 38 GLY CA C 44.130 0.5 1 383 38 38 GLY N N 107.460 0.5 1 384 39 39 ASP H H 6.880 0.05 1 385 39 39 ASP HA H 4.547 0.05 1 386 39 39 ASP HB2 H 2.606 0.05 2 387 39 39 ASP HB3 H 2.849 0.05 2 388 39 39 ASP CA C 51.608 0.5 1 389 39 39 ASP CB C 39.767 0.5 1 390 39 39 ASP N N 121.600 0.5 1 391 40 40 ILE H H 8.925 0.05 1 392 40 40 ILE HA H 3.546 0.05 1 393 40 40 ILE HB H 1.677 0.05 1 394 40 40 ILE HD1 H 0.778 0.05 1 395 40 40 ILE HG12 H 1.178 0.05 1 396 40 40 ILE HG13 H 1.331 0.05 1 397 40 40 ILE HG2 H 0.850 0.05 2 398 40 40 ILE CA C 62.876 0.5 1 399 40 40 ILE CB C 37.246 0.5 1 400 40 40 ILE CD1 C 12.876 0.5 1 401 40 40 ILE CG1 C 27.844 0.5 2 402 40 40 ILE CG2 C 14.756 0.5 1 403 40 40 ILE N N 131.540 0.5 1 404 41 41 ASN H H 7.967 0.05 1 405 41 41 ASN HA H 4.350 0.05 1 406 41 41 ASN HB2 H 2.686 0.05 2 407 41 41 ASN HB3 H 2.841 0.05 2 408 41 41 ASN HD21 H 7.950 0.05 2 409 41 41 ASN HD22 H 6.980 0.05 2 410 41 41 ASN CA C 55.038 0.5 1 411 41 41 ASN CB C 35.966 0.5 1 412 41 41 ASN N N 121.956 0.5 1 413 41 41 ASN ND2 N 115.300 0.5 1 414 42 42 ALA H H 8.117 0.05 1 415 42 42 ALA HA H 4.150 0.05 1 416 42 42 ALA HB H 1.390 0.05 1 417 42 42 ALA CA C 52.873 0.5 1 418 42 42 ALA CB C 16.624 0.5 1 419 42 42 ALA N N 124.990 0.5 1 420 43 43 ALA H H 8.371 0.05 1 421 43 43 ALA HA H 3.630 0.05 1 422 43 43 ALA HB H 1.095 0.05 1 423 43 43 ALA CA C 54.130 0.5 1 424 43 43 ALA CB C 15.373 0.5 1 425 43 43 ALA N N 125.050 0.5 1 426 44 44 ILE H H 8.280 0.05 1 427 44 44 ILE HA H 2.991 0.05 1 428 44 44 ILE HB H 1.760 0.05 1 429 44 44 ILE HD1 H 0.768 0.05 1 430 44 44 ILE HG12 H 0.304 0.05 1 431 44 44 ILE HG13 H 1.579 0.05 1 432 44 44 ILE HG2 H 0.829 0.05 2 433 44 44 ILE CA C 64.741 0.5 1 434 44 44 ILE CB C 36.621 0.5 1 435 44 44 ILE CD1 C 12.879 0.5 1 436 44 44 ILE CG1 C 29.110 0.5 2 437 44 44 ILE CG2 C 15.330 0.5 1 438 44 44 ILE N N 120.850 0.5 1 439 45 45 GLU H H 7.240 0.05 1 440 45 45 GLU HA H 3.900 0.05 1 441 45 45 GLU HB2 H 2.040 0.05 2 442 45 45 GLU HB3 H 2.010 0.05 2 443 45 45 GLU HG2 H 2.185 0.05 2 444 45 45 GLU HG3 H 2.381 0.05 2 445 45 45 GLU CA C 57.880 0.5 1 446 45 45 GLU CB C 27.880 0.5 1 447 45 45 GLU CG C 34.800 0.5 1 448 45 45 GLU N N 118.250 0.5 1 449 46 46 ARG H H 7.497 0.05 1 450 46 46 ARG HA H 4.030 0.05 1 451 46 46 ARG HB2 H 1.870 0.05 2 452 46 46 ARG HB3 H 1.870 0.05 2 453 46 46 ARG HD2 H 3.088 0.05 2 454 46 46 ARG HD3 H 2.920 0.05 2 455 46 46 ARG HG2 H 1.500 0.05 2 456 46 46 ARG HG3 H 1.660 0.05 2 457 46 46 ARG CA C 57.250 0.5 1 458 46 46 ARG CB C 28.493 0.5 1 459 46 46 ARG CD C 41.630 0.5 1 460 46 46 ARG CG C 26.630 0.5 1 461 46 46 ARG N N 119.810 0.5 1 462 47 47 LEU H H 8.390 0.05 1 463 47 47 LEU HA H 3.950 0.05 1 464 47 47 LEU HB2 H 1.207 0.05 2 465 47 47 LEU HB3 H 1.537 0.05 2 466 47 47 LEU HD1 H 0.764 0.05 2 467 47 47 LEU HD2 H 0.277 0.05 2 468 47 47 LEU HG H 1.364 0.05 1 469 47 47 LEU CA C 56.000 0.5 1 470 47 47 LEU CB C 41.009 0.5 1 471 47 47 LEU CD1 C 21.000 0.5 1 472 47 47 LEU CD2 C 24.100 0.5 1 473 47 47 LEU CG C 24.900 0.5 1 474 47 47 LEU N N 124.040 0.5 1 475 48 48 LEU H H 8.425 0.05 1 476 48 48 LEU HA H 4.260 0.05 1 477 48 48 LEU HB2 H 1.526 0.05 2 478 48 48 LEU HB3 H 1.827 0.05 2 479 48 48 LEU HD1 H 0.891 0.05 2 480 48 48 LEU HD2 H 1.000 0.05 2 481 48 48 LEU HG H 1.914 0.05 1 482 48 48 LEU CA C 55.000 0.5 1 483 48 48 LEU CB C 41.000 0.5 1 484 48 48 LEU CD1 C 24.700 0.5 1 485 48 48 LEU CD2 C 21.000 0.5 1 486 48 48 LEU CG C 24.700 0.5 1 487 48 48 LEU N N 120.710 0.5 1 488 49 49 GLY H H 7.803 0.05 1 489 49 49 GLY HA2 H 3.928 0.05 2 490 49 49 GLY HA3 H 4.028 0.05 2 491 49 49 GLY CA C 44.128 0.5 1 492 49 49 GLY N N 108.520 0.5 1 493 50 50 SER H H 8.022 0.05 1 494 50 50 SER HA H 4.400 0.05 1 495 50 50 SER HB2 H 3.840 0.05 2 496 50 50 SER HB3 H 3.900 0.05 2 497 50 50 SER CA C 57.261 0.5 1 498 50 50 SER CB C 62.260 0.5 1 499 50 50 SER N N 116.500 0.5 1 500 51 51 GLN H H 8.330 0.05 1 501 51 51 GLN HA H 4.350 0.05 1 502 51 51 GLN HB2 H 2.010 0.05 2 503 51 51 GLN HB3 H 2.156 0.05 2 504 51 51 GLN HE21 H 7.600 0.05 2 505 51 51 GLN HE22 H 6.900 0.05 2 506 51 51 GLN HG2 H 2.350 0.05 2 507 51 51 GLN HG3 H 2.390 0.05 2 508 51 51 GLN CA C 54.100 0.5 1 509 51 51 GLN CB C 27.800 0.5 1 510 51 51 GLN CG C 32.300 0.5 1 511 51 51 GLN N N 123.030 0.5 1 512 51 51 GLN NE2 N 114.300 0.5 1 513 52 52 LEU H H 8.322 0.05 1 514 52 52 LEU HA H 4.367 0.05 1 515 52 52 LEU HB2 H 1.600 0.05 2 516 52 52 LEU HB3 H 1.620 0.05 2 517 52 52 LEU HD1 H 0.903 0.05 2 518 52 52 LEU HD2 H 0.839 0.05 2 519 52 52 LEU HG H 1.616 0.05 1 520 52 52 LEU CA C 53.520 0.5 1 521 52 52 LEU CB C 41.000 0.5 1 522 52 52 LEU CD1 C 23.561 0.5 1 523 52 52 LEU CD2 C 21.565 0.5 1 524 52 52 LEU CG C 25.326 0.5 1 525 52 52 LEU N N 125.080 0.5 1 526 53 53 SER H H 7.985 0.05 1 527 53 53 SER HA H 4.230 0.05 1 528 53 53 SER HB2 H 3.800 0.05 2 529 53 53 SER CA C 58.476 0.5 1 530 53 53 SER CB C 63.488 0.5 1 531 53 53 SER N N 123.630 0.5 1 stop_ save_