data_15534 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the UBA domain from c-Cbl ; _BMRB_accession_number 15534 _BMRB_flat_file_name bmr15534.str _Entry_type original _Submission_date 2007-10-24 _Accession_date 2007-10-24 _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 Zhou Zi-ren . . 2 Hong Jing . . 3 Lin Dong-hai . . 4 Hu Hong-yu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 282 "13C chemical shifts" 220 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-23 update BMRB 'complete entry citation' 2008-07-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Differential Ubiquitin Binding of the UBA Domains from Human c-Cbl and Cbl-b: NMR Structural and Biochemical Insights' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18596201 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Zi-ren . . 2 Gao Hong-Chang . . 3 Zhou Chen-Jie . . 4 Chang Yong-Gang . . 5 Hong Jing . . 6 Song Ai-Xin . . 7 Lin Dong-Hai . . 8 Hu Hong-Yu . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1805 _Page_last 1814 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name c-Cbl_UBA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label c-Cbl_UBA $c-Cbl 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_c-Cbl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common c-Cbl _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; ATASPQLSSEIENLMSQGYS YQDIQKALVIAQNNIEMAKN ILREFVSISSPAHVAT ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 ALA 4 SER 5 PRO 6 GLN 7 LEU 8 SER 9 SER 10 GLU 11 ILE 12 GLU 13 ASN 14 LEU 15 MET 16 SER 17 GLN 18 GLY 19 TYR 20 SER 21 TYR 22 GLN 23 ASP 24 ILE 25 GLN 26 LYS 27 ALA 28 LEU 29 VAL 30 ILE 31 ALA 32 GLN 33 ASN 34 ASN 35 ILE 36 GLU 37 MET 38 ALA 39 LYS 40 ASN 41 ILE 42 LEU 43 ARG 44 GLU 45 PHE 46 VAL 47 SER 48 ILE 49 SER 50 SER 51 PRO 52 ALA 53 HIS 54 VAL 55 ALA 56 THR 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 2JUJ "Solution Structure Of The Uba Domain From C-Cbl" 100.00 56 100.00 100.00 9.98e-31 EMBL CAA40393 "c-cbl [Homo sapiens]" 100.00 906 100.00 100.00 3.13e-26 GB AAI32734 "Cas-Br-M (murine) ecotropic retroviral transforming sequence [Homo sapiens]" 100.00 906 100.00 100.00 3.41e-26 GB AAI36464 "CBL protein [Homo sapiens]" 100.00 906 100.00 100.00 3.41e-26 GB EAW67476 "Cas-Br-M (murine) ecotropic retroviral transforming sequence [Homo sapiens]" 100.00 852 100.00 100.00 5.18e-26 GB EHH23510 "hypothetical protein EGK_06985, partial [Macaca mulatta]" 100.00 842 100.00 100.00 7.60e-26 GB EHH56827 "hypothetical protein EGM_06309, partial [Macaca fascicularis]" 100.00 842 100.00 100.00 7.60e-26 REF NP_001245076 "E3 ubiquitin-protein ligase CBL [Macaca mulatta]" 100.00 907 100.00 100.00 2.81e-26 REF NP_005179 "E3 ubiquitin-protein ligase CBL [Homo sapiens]" 100.00 906 100.00 100.00 3.41e-26 REF XP_001165648 "PREDICTED: E3 ubiquitin-protein ligase CBL [Pan troglodytes]" 100.00 906 100.00 100.00 3.41e-26 REF XP_002193659 "PREDICTED: E3 ubiquitin-protein ligase CBL [Taeniopygia guttata]" 83.93 909 97.87 97.87 1.33e-19 REF XP_002754480 "PREDICTED: E3 ubiquitin-protein ligase CBL isoform X2 [Callithrix jacchus]" 100.00 909 98.21 100.00 1.60e-25 SP P22681 "RecName: Full=E3 ubiquitin-protein ligase CBL; AltName: Full=Casitas B-lineage lymphoma proto-oncogene; AltName: Full=Proto-onc" 100.00 906 100.00 100.00 3.41e-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 _Gene_mnemonic $c-Cbl Human 9606 Eukaryota Metazoa Homo sapiens c-Cbl 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 $c-Cbl 'recombinant technology' . Escherichia coli BL21(DE3) pET-32M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_N_H2O _Saveframe_category sample _Sample_type solution _Details '20mM sodium phosphate; 50mM NaCl; 90% H2O, 10% D2O; 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $c-Cbl 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H20 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2_CN_H2O _Saveframe_category sample _Sample_type solution _Details '20mM sodium phosphate; 50mM NaCl; 90% H2O, 10% D2O; 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $c-Cbl 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H20 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_3_CN_D2O _Saveframe_category sample _Sample_type solution _Details '20mM sodium phosphate; 50mM NaCl; 100% D2O; 1mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $c-Cbl 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _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_2_CN_H2O save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2_CN_H2O save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2_CN_H2O save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2_CN_H2O save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1_N_H2O save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3_CN_D2O save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1_N_H2O save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3_CN_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HNHA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2_CN_H2O $sample_1_N_H2O $sample_3_CN_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name c-Cbl_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 ALA H H 8.559 0.004 1 2 1 1 ALA HA H 4.399 0.002 1 3 1 1 ALA HB H 1.401 0.005 1 4 1 1 ALA C C 177.913 0.100 1 5 1 1 ALA CA C 52.747 0.085 1 6 1 1 ALA CB C 19.242 0.023 1 7 1 1 ALA N N 126.391 0.035 1 8 2 2 THR H H 8.109 0.002 1 9 2 2 THR HA H 4.284 0.001 1 10 2 2 THR HB H 4.182 0.005 1 11 2 2 THR HG2 H 1.192 0.004 1 12 2 2 THR C C 174.143 0.100 1 13 2 2 THR CA C 61.794 0.051 1 14 2 2 THR CB C 69.743 0.143 1 15 2 2 THR CG2 C 21.552 0.043 1 16 2 2 THR N N 113.569 0.043 1 17 3 3 ALA H H 8.262 0.005 1 18 3 3 ALA HA H 4.377 0.008 1 19 3 3 ALA HB H 1.384 0.006 1 20 3 3 ALA C C 177.398 0.100 1 21 3 3 ALA CA C 52.357 0.050 1 22 3 3 ALA CB C 19.484 0.069 1 23 3 3 ALA N N 126.686 0.043 1 24 4 4 SER H H 8.351 0.003 1 25 4 4 SER HA H 4.753 0.005 1 26 4 4 SER HB2 H 3.946 0.002 2 27 4 4 SER HB3 H 3.909 0.020 2 28 4 4 SER CA C 56.425 0.108 1 29 4 4 SER CB C 63.298 0.200 1 30 4 4 SER N N 116.854 0.060 1 31 5 5 PRO HA H 4.417 0.006 1 32 5 5 PRO HB2 H 2.327 0.003 2 33 5 5 PRO HB3 H 1.914 0.007 2 34 5 5 PRO HD2 H 3.848 0.001 2 35 5 5 PRO HD3 H 3.804 0.010 2 36 5 5 PRO HG2 H 2.047 0.020 2 37 5 5 PRO C C 177.745 0.100 1 38 5 5 PRO CA C 64.115 0.126 1 39 5 5 PRO CB C 31.920 0.025 1 40 5 5 PRO CD C 50.755 0.029 1 41 5 5 PRO CG C 27.543 0.100 1 42 6 6 GLN H H 8.431 0.004 1 43 6 6 GLN HA H 4.279 0.005 1 44 6 6 GLN HB2 H 2.101 0.010 2 45 6 6 GLN HE21 H 7.598 0.009 2 46 6 6 GLN HE22 H 6.893 0.002 2 47 6 6 GLN HG2 H 2.422 0.004 2 48 6 6 GLN C C 177.055 0.100 1 49 6 6 GLN CA C 56.891 0.060 1 50 6 6 GLN CB C 28.758 0.101 1 51 6 6 GLN CG C 33.894 0.065 1 52 6 6 GLN N N 119.411 0.029 1 53 6 6 GLN NE2 N 112.521 0.019 1 54 7 7 LEU H H 8.174 0.004 1 55 7 7 LEU HA H 4.220 0.004 1 56 7 7 LEU HB2 H 1.709 0.005 2 57 7 7 LEU HD1 H 0.901 0.006 1 58 7 7 LEU HG H 1.611 0.004 1 59 7 7 LEU C C 178.095 0.100 1 60 7 7 LEU CA C 56.984 0.064 1 61 7 7 LEU CB C 41.957 0.043 1 62 7 7 LEU CD1 C 24.480 0.031 2 63 7 7 LEU CG C 27.052 0.036 1 64 7 7 LEU N N 122.749 0.035 1 65 8 8 SER H H 8.311 0.002 1 66 8 8 SER HA H 4.164 0.011 1 67 8 8 SER HB2 H 3.952 0.004 2 68 8 8 SER HB3 H 3.931 0.004 2 69 8 8 SER C C 176.736 0.100 1 70 8 8 SER CA C 61.371 0.108 1 71 8 8 SER CB C 63.003 0.022 1 72 8 8 SER N N 114.300 0.032 1 73 9 9 SER H H 8.149 0.004 1 74 9 9 SER HA H 4.322 0.005 1 75 9 9 SER HB2 H 3.974 0.008 2 76 9 9 SER C C 176.945 0.100 1 77 9 9 SER CA C 61.288 0.095 1 78 9 9 SER CB C 62.515 0.089 1 79 9 9 SER N N 117.585 0.032 1 80 10 10 GLU H H 8.109 0.003 1 81 10 10 GLU HA H 4.270 0.008 1 82 10 10 GLU HB2 H 2.291 0.007 2 83 10 10 GLU HG2 H 2.398 0.009 2 84 10 10 GLU HG3 H 2.276 0.003 2 85 10 10 GLU C C 179.718 0.100 1 86 10 10 GLU CA C 58.976 0.062 1 87 10 10 GLU CB C 29.272 0.100 1 88 10 10 GLU CG C 35.572 0.033 1 89 10 10 GLU N N 122.274 0.035 1 90 11 11 ILE H H 8.331 0.001 1 91 11 11 ILE HA H 3.615 0.007 1 92 11 11 ILE HB H 2.040 0.004 1 93 11 11 ILE HD1 H 0.811 0.009 1 94 11 11 ILE HG12 H 1.776 0.004 2 95 11 11 ILE HG2 H 1.042 0.004 1 96 11 11 ILE C C 177.870 0.100 1 97 11 11 ILE CA C 66.275 0.067 1 98 11 11 ILE CB C 37.664 0.060 1 99 11 11 ILE CD1 C 13.261 0.025 1 100 11 11 ILE CG1 C 29.376 0.044 1 101 11 11 ILE CG2 C 17.279 0.021 1 102 11 11 ILE N N 120.596 0.056 1 103 12 12 GLU H H 8.120 0.003 1 104 12 12 GLU HA H 4.049 0.007 1 105 12 12 GLU HB2 H 2.159 0.007 2 106 12 12 GLU HG2 H 2.425 0.006 2 107 12 12 GLU HG3 H 2.282 0.004 2 108 12 12 GLU C C 179.727 0.100 1 109 12 12 GLU CA C 59.905 0.044 1 110 12 12 GLU CB C 29.221 0.088 1 111 12 12 GLU CG C 36.389 0.036 1 112 12 12 GLU N N 119.789 0.029 1 113 13 13 ASN H H 8.196 0.002 1 114 13 13 ASN HA H 4.520 0.005 1 115 13 13 ASN HB2 H 3.009 0.009 2 116 13 13 ASN HB3 H 2.928 0.005 2 117 13 13 ASN HD21 H 7.711 0.001 2 118 13 13 ASN HD22 H 6.896 0.002 2 119 13 13 ASN C C 178.729 0.100 1 120 13 13 ASN CA C 56.375 0.062 1 121 13 13 ASN CB C 38.395 0.103 1 122 13 13 ASN N N 118.717 0.035 1 123 13 13 ASN ND2 N 112.656 0.032 1 124 14 14 LEU H H 8.235 0.002 1 125 14 14 LEU HA H 4.270 0.005 1 126 14 14 LEU HB2 H 2.137 0.005 2 127 14 14 LEU HB3 H 1.295 0.005 2 128 14 14 LEU HD1 H 0.657 0.003 1 129 14 14 LEU HD2 H 0.830 0.005 1 130 14 14 LEU HG H 1.916 0.004 1 131 14 14 LEU C C 179.837 0.100 1 132 14 14 LEU CA C 58.349 0.058 1 133 14 14 LEU CB C 42.482 0.050 1 134 14 14 LEU CD1 C 25.284 0.021 2 135 14 14 LEU CD2 C 22.860 0.051 2 136 14 14 LEU CG C 27.136 0.043 1 137 14 14 LEU N N 122.037 0.032 1 138 15 15 MET H H 8.663 0.003 1 139 15 15 MET HA H 4.946 0.006 1 140 15 15 MET HB2 H 2.254 0.008 2 141 15 15 MET HG2 H 2.786 0.006 2 142 15 15 MET HG3 H 2.579 0.007 2 143 15 15 MET C C 181.365 0.100 1 144 15 15 MET CA C 59.048 0.066 1 145 15 15 MET CB C 32.849 0.079 1 146 15 15 MET CG C 32.711 0.029 1 147 15 15 MET N N 120.926 0.034 1 148 16 16 SER H H 8.408 0.004 1 149 16 16 SER HA H 4.330 0.007 1 150 16 16 SER HB2 H 4.114 0.004 2 151 16 16 SER C C 175.723 0.100 1 152 16 16 SER CA C 61.504 0.054 1 153 16 16 SER CB C 62.709 0.023 1 154 16 16 SER N N 118.120 0.044 1 155 17 17 GLN H H 7.552 0.004 1 156 17 17 GLN HA H 4.218 0.006 1 157 17 17 GLN HB2 H 2.307 0.007 2 158 17 17 GLN HE21 H 7.079 0.002 2 159 17 17 GLN HE22 H 6.785 0.001 2 160 17 17 GLN HG2 H 2.612 0.007 2 161 17 17 GLN HG3 H 2.430 0.008 2 162 17 17 GLN C C 175.892 0.100 1 163 17 17 GLN CA C 56.771 0.074 1 164 17 17 GLN CB C 29.490 0.070 1 165 17 17 GLN CG C 34.430 0.063 1 166 17 17 GLN N N 119.219 0.050 1 167 17 17 GLN NE2 N 110.840 0.023 1 168 18 18 GLY H H 7.594 0.003 1 169 18 18 GLY HA2 H 4.318 0.007 2 170 18 18 GLY HA3 H 3.564 0.006 2 171 18 18 GLY C C 174.354 0.100 1 172 18 18 GLY CA C 44.420 0.043 1 173 18 18 GLY N N 103.442 0.037 1 174 19 19 TYR H H 7.319 0.002 1 175 19 19 TYR HA H 4.648 0.006 1 176 19 19 TYR HB2 H 2.932 0.006 2 177 19 19 TYR HB3 H 2.460 0.009 2 178 19 19 TYR C C 175.839 0.100 1 179 19 19 TYR CA C 58.330 0.065 1 180 19 19 TYR CB C 38.655 0.041 1 181 19 19 TYR N N 120.123 0.030 1 182 20 20 SER H H 10.024 0.004 1 183 20 20 SER HA H 4.502 0.007 1 184 20 20 SER HB2 H 4.340 0.008 2 185 20 20 SER HB3 H 4.184 0.007 2 186 20 20 SER C C 175.217 0.100 1 187 20 20 SER CA C 57.156 0.091 1 188 20 20 SER CB C 64.710 0.097 1 189 20 20 SER N N 120.092 0.033 1 190 21 21 TYR H H 9.327 0.003 1 191 21 21 TYR HA H 4.058 0.019 1 192 21 21 TYR HB2 H 3.398 0.005 2 193 21 21 TYR HB3 H 2.908 0.004 2 194 21 21 TYR C C 177.267 0.100 1 195 21 21 TYR CA C 62.320 0.055 1 196 21 21 TYR CB C 38.186 0.059 1 197 21 21 TYR N N 123.862 0.037 1 198 22 22 GLN H H 8.677 0.002 1 199 22 22 GLN HA H 3.945 0.005 1 200 22 22 GLN HB2 H 2.066 0.008 2 201 22 22 GLN HE21 H 7.695 0.003 2 202 22 22 GLN HE22 H 6.996 0.003 2 203 22 22 GLN HG2 H 2.499 0.008 2 204 22 22 GLN HG3 H 2.462 0.020 2 205 22 22 GLN C C 178.767 0.100 1 206 22 22 GLN CA C 59.518 0.057 1 207 22 22 GLN CB C 28.559 0.090 1 208 22 22 GLN CG C 34.412 0.100 1 209 22 22 GLN N N 115.533 0.025 1 210 22 22 GLN NE2 N 112.464 0.011 1 211 23 23 ASP H H 7.827 0.002 1 212 23 23 ASP HA H 4.606 0.006 1 213 23 23 ASP HB2 H 2.897 0.006 2 214 23 23 ASP HB3 H 2.516 0.007 2 215 23 23 ASP C C 178.059 0.100 1 216 23 23 ASP CA C 58.090 0.089 1 217 23 23 ASP CB C 40.135 0.049 1 218 23 23 ASP N N 121.033 0.037 1 219 24 24 ILE H H 8.196 0.005 1 220 24 24 ILE HA H 3.415 0.004 1 221 24 24 ILE HG12 H 1.784 0.006 2 222 24 24 ILE HG13 H 0.622 0.006 2 223 24 24 ILE HG2 H 0.723 0.004 1 224 24 24 ILE C C 177.497 0.100 1 225 24 24 ILE CA C 65.927 0.072 1 226 24 24 ILE CB C 38.710 0.100 1 227 24 24 ILE CG1 C 28.893 0.041 1 228 24 24 ILE CG2 C 17.921 0.019 1 229 24 24 ILE N N 120.811 0.039 1 230 25 25 GLN H H 8.338 0.005 1 231 25 25 GLN HA H 3.816 0.006 1 232 25 25 GLN HB2 H 1.894 0.009 2 233 25 25 GLN HB3 H 1.775 0.005 2 234 25 25 GLN HE21 H 6.658 0.002 2 235 25 25 GLN HE22 H 6.393 0.002 2 236 25 25 GLN HG2 H 2.041 0.006 2 237 25 25 GLN HG3 H 1.840 0.006 2 238 25 25 GLN C C 178.538 0.100 1 239 25 25 GLN CA C 58.850 0.061 1 240 25 25 GLN CB C 28.155 0.083 1 241 25 25 GLN CG C 33.450 0.050 1 242 25 25 GLN N N 116.478 0.043 1 243 25 25 GLN NE2 N 110.272 0.021 1 244 26 26 LYS H H 7.831 0.002 1 245 26 26 LYS HA H 3.947 0.005 1 246 26 26 LYS HB2 H 2.007 0.007 2 247 26 26 LYS HB3 H 1.727 0.007 2 248 26 26 LYS HD2 H 1.524 0.007 2 249 26 26 LYS HD3 H 1.410 0.005 2 250 26 26 LYS HE2 H 2.570 0.006 2 251 26 26 LYS HE3 H 2.478 0.006 2 252 26 26 LYS HG2 H 1.583 0.005 2 253 26 26 LYS HG3 H 1.305 0.005 2 254 26 26 LYS C C 179.061 0.100 1 255 26 26 LYS CA C 59.699 0.060 1 256 26 26 LYS CB C 33.179 0.068 1 257 26 26 LYS CD C 29.457 0.054 1 258 26 26 LYS CE C 41.417 0.079 1 259 26 26 LYS CG C 25.034 0.050 1 260 26 26 LYS N N 118.746 0.033 1 261 27 27 ALA H H 8.378 0.005 1 262 27 27 ALA HA H 3.997 0.006 1 263 27 27 ALA HB H 1.394 0.005 1 264 27 27 ALA C C 178.747 0.100 1 265 27 27 ALA CA C 55.689 0.068 1 266 27 27 ALA CB C 17.718 0.013 1 267 27 27 ALA N N 121.093 0.037 1 268 28 28 LEU H H 8.423 0.003 1 269 28 28 LEU HA H 3.704 0.007 1 270 28 28 LEU HB2 H 1.847 0.006 2 271 28 28 LEU HB3 H 1.536 0.008 2 272 28 28 LEU HD1 H 0.701 0.003 1 273 28 28 LEU HD2 H 0.613 0.003 1 274 28 28 LEU HG H 1.517 0.005 1 275 28 28 LEU C C 178.955 0.100 1 276 28 28 LEU CA C 58.475 0.067 1 277 28 28 LEU CB C 41.606 0.031 1 278 28 28 LEU CD1 C 25.770 0.045 2 279 28 28 LEU CD2 C 23.267 0.019 2 280 28 28 LEU CG C 27.245 0.052 1 281 28 28 LEU N N 117.707 0.031 1 282 29 29 VAL H H 8.007 0.005 1 283 29 29 VAL HA H 3.680 0.008 1 284 29 29 VAL HB H 2.142 0.004 1 285 29 29 VAL HG1 H 1.038 0.005 2 286 29 29 VAL HG2 H 0.887 0.004 2 287 29 29 VAL C C 181.204 0.100 1 288 29 29 VAL CA C 66.422 0.095 1 289 29 29 VAL CB C 31.642 0.051 1 290 29 29 VAL CG1 C 22.904 0.018 2 291 29 29 VAL CG2 C 21.035 0.033 2 292 29 29 VAL N N 119.445 0.027 1 293 30 30 ILE H H 7.845 0.004 1 294 30 30 ILE HA H 3.675 0.007 1 295 30 30 ILE HB H 1.820 0.005 1 296 30 30 ILE HD1 H 0.754 0.005 1 297 30 30 ILE HG12 H 1.751 0.002 2 298 30 30 ILE HG13 H 1.111 0.008 2 299 30 30 ILE HG2 H 0.872 0.008 1 300 30 30 ILE C C 176.698 0.100 1 301 30 30 ILE CA C 64.479 0.065 1 302 30 30 ILE CB C 38.039 0.053 1 303 30 30 ILE CD1 C 14.331 0.046 1 304 30 30 ILE CG1 C 29.232 0.040 1 305 30 30 ILE CG2 C 18.383 0.018 1 306 30 30 ILE N N 122.242 0.031 1 307 31 31 ALA H H 8.015 0.003 1 308 31 31 ALA HA H 4.413 0.006 1 309 31 31 ALA HB H 1.442 0.004 1 310 31 31 ALA C C 176.807 0.100 1 311 31 31 ALA CA C 51.519 0.033 1 312 31 31 ALA CB C 19.836 0.044 1 313 31 31 ALA N N 117.218 0.025 1 314 32 32 GLN H H 7.922 0.003 1 315 32 32 GLN HA H 3.871 0.006 1 316 32 32 GLN HB2 H 2.152 0.006 2 317 32 32 GLN HE21 H 7.477 0.002 2 318 32 32 GLN HE22 H 6.834 0.002 2 319 32 32 GLN HG2 H 2.285 0.005 2 320 32 32 GLN C C 176.217 0.100 1 321 32 32 GLN CA C 56.661 0.074 1 322 32 32 GLN CB C 25.684 0.032 1 323 32 32 GLN CG C 33.959 0.072 1 324 32 32 GLN N N 118.334 0.032 1 325 32 32 GLN NE2 N 112.169 0.015 1 326 33 33 ASN H H 9.136 0.003 1 327 33 33 ASN HA H 3.996 0.004 1 328 33 33 ASN HB2 H 3.009 0.006 2 329 33 33 ASN HD21 H 7.438 0.002 2 330 33 33 ASN HD22 H 6.606 0.002 2 331 33 33 ASN C C 173.131 0.100 1 332 33 33 ASN CA C 54.749 0.069 1 333 33 33 ASN CB C 36.837 0.077 1 334 33 33 ASN N N 108.905 0.033 1 335 33 33 ASN ND2 N 111.284 0.026 1 336 34 34 ASN H H 7.331 0.003 1 337 34 34 ASN HA H 4.765 0.005 1 338 34 34 ASN HB2 H 3.209 0.004 2 339 34 34 ASN HB3 H 2.817 0.007 2 340 34 34 ASN HD21 H 7.800 0.002 2 341 34 34 ASN HD22 H 7.190 0.002 2 342 34 34 ASN C C 175.406 0.100 1 343 34 34 ASN CA C 52.793 0.105 1 344 34 34 ASN CB C 38.594 0.030 1 345 34 34 ASN N N 117.947 0.028 1 346 34 34 ASN ND2 N 113.270 0.044 1 347 35 35 ILE H H 8.480 0.002 1 348 35 35 ILE HA H 3.740 0.006 1 349 35 35 ILE HB H 1.803 0.005 1 350 35 35 ILE HD1 H 0.786 0.008 1 351 35 35 ILE HG12 H 1.395 0.008 2 352 35 35 ILE HG13 H 1.209 0.005 2 353 35 35 ILE HG2 H 0.917 0.006 1 354 35 35 ILE C C 175.910 0.100 1 355 35 35 ILE CA C 62.188 0.057 1 356 35 35 ILE CB C 37.995 0.045 1 357 35 35 ILE CD1 C 13.238 0.100 1 358 35 35 ILE CG1 C 29.337 0.041 1 359 35 35 ILE CG2 C 18.402 0.037 1 360 35 35 ILE N N 127.869 0.031 1 361 36 36 GLU H H 7.981 0.003 1 362 36 36 GLU HA H 3.946 0.004 1 363 36 36 GLU HB2 H 2.075 0.005 2 364 36 36 GLU HG2 H 2.288 0.007 2 365 36 36 GLU C C 178.929 0.100 1 366 36 36 GLU CA C 59.503 0.044 1 367 36 36 GLU CB C 28.917 0.100 1 368 36 36 GLU CG C 36.168 0.043 1 369 36 36 GLU N N 121.943 0.060 1 370 37 37 MET H H 7.702 0.001 1 371 37 37 MET HA H 4.161 0.005 1 372 37 37 MET HB2 H 2.126 0.005 2 373 37 37 MET HB3 H 1.899 0.005 2 374 37 37 MET HG2 H 2.586 0.005 2 375 37 37 MET HG3 H 2.306 0.006 2 376 37 37 MET C C 178.334 0.100 1 377 37 37 MET CA C 58.565 0.055 1 378 37 37 MET CB C 32.721 0.037 1 379 37 37 MET CG C 32.013 0.041 1 380 37 37 MET N N 118.928 0.031 1 381 38 38 ALA H H 8.330 0.002 1 382 38 38 ALA HA H 3.696 0.007 1 383 38 38 ALA HB H 1.182 0.004 1 384 38 38 ALA C C 178.901 0.100 1 385 38 38 ALA CA C 55.577 0.069 1 386 38 38 ALA CB C 17.514 0.021 1 387 38 38 ALA N N 121.150 0.044 1 388 39 39 LYS H H 8.381 0.002 1 389 39 39 LYS HA H 3.559 0.004 1 390 39 39 LYS HB2 H 1.887 0.007 2 391 39 39 LYS HB3 H 1.745 0.007 2 392 39 39 LYS HD2 H 1.663 0.006 2 393 39 39 LYS HE2 H 2.807 0.004 2 394 39 39 LYS HG2 H 1.681 0.006 2 395 39 39 LYS HG3 H 1.314 0.006 2 396 39 39 LYS C C 178.530 0.100 1 397 39 39 LYS CA C 60.497 0.064 1 398 39 39 LYS CB C 32.038 0.058 1 399 39 39 LYS CD C 29.633 0.048 1 400 39 39 LYS CE C 41.524 0.093 1 401 39 39 LYS CG C 26.642 0.048 1 402 39 39 LYS N N 115.836 0.030 1 403 40 40 ASN H H 7.541 0.003 1 404 40 40 ASN HA H 4.437 0.005 1 405 40 40 ASN HB2 H 2.996 0.004 2 406 40 40 ASN HB3 H 2.716 0.003 2 407 40 40 ASN HD21 H 7.500 0.002 2 408 40 40 ASN HD22 H 7.104 0.002 2 409 40 40 ASN C C 177.080 0.100 1 410 40 40 ASN CA C 55.896 0.073 1 411 40 40 ASN CB C 38.345 0.023 1 412 40 40 ASN N N 118.551 0.043 1 413 40 40 ASN ND2 N 112.758 0.021 1 414 41 41 ILE H H 8.124 0.002 1 415 41 41 ILE HA H 3.394 0.008 1 416 41 41 ILE HB H 1.806 0.006 1 417 41 41 ILE HD1 H 0.752 0.004 1 418 41 41 ILE HG12 H 1.965 0.006 2 419 41 41 ILE HG13 H 0.614 0.006 2 420 41 41 ILE HG2 H 0.235 0.007 1 421 41 41 ILE C C 177.101 0.100 1 422 41 41 ILE CA C 66.365 0.076 1 423 41 41 ILE CB C 38.343 0.088 1 424 41 41 ILE CD1 C 14.371 0.039 1 425 41 41 ILE CG1 C 29.981 0.042 1 426 41 41 ILE CG2 C 17.196 0.016 1 427 41 41 ILE N N 120.333 0.042 1 428 42 42 LEU H H 7.691 0.004 1 429 42 42 LEU HA H 3.446 0.006 1 430 42 42 LEU HB2 H 1.217 0.008 2 431 42 42 LEU HB3 H 0.399 0.008 2 432 42 42 LEU HD1 H 0.280 0.007 1 433 42 42 LEU HD2 H 0.391 0.007 1 434 42 42 LEU HG H 1.339 0.006 1 435 42 42 LEU C C 177.954 0.100 1 436 42 42 LEU CA C 57.389 0.064 1 437 42 42 LEU CB C 40.277 0.032 1 438 42 42 LEU CG C 26.213 0.070 2 439 42 42 LEU CD2 C 21.789 0.025 2 440 42 42 LEU CD1 C 27.438 0.023 1 441 42 42 LEU N N 117.781 0.031 1 442 43 43 ARG H H 7.937 0.004 1 443 43 43 ARG HA H 4.052 0.005 1 444 43 43 ARG HB2 H 1.909 0.004 2 445 43 43 ARG HB3 H 1.815 0.004 2 446 43 43 ARG HD2 H 3.208 0.004 2 447 43 43 ARG HE H 7.262 0.007 1 448 43 43 ARG HG2 H 1.687 0.006 2 449 43 43 ARG HG3 H 1.555 0.008 2 450 43 43 ARG C C 179.197 0.100 1 451 43 43 ARG CA C 58.822 0.067 1 452 43 43 ARG CB C 30.452 0.017 1 453 43 43 ARG CD C 43.183 0.058 1 454 43 43 ARG CG C 27.720 0.053 1 455 43 43 ARG N N 115.299 0.032 1 456 43 43 ARG NE N 84.608 0.100 1 457 44 44 GLU H H 7.551 0.003 1 458 44 44 GLU HA H 4.128 0.006 1 459 44 44 GLU HB2 H 1.514 0.004 2 460 44 44 GLU HB3 H 1.244 0.005 2 461 44 44 GLU HG2 H 2.071 0.007 2 462 44 44 GLU HG3 H 1.816 0.005 2 463 44 44 GLU C C 178.019 0.100 1 464 44 44 GLU CA C 56.999 0.065 1 465 44 44 GLU CB C 30.632 0.043 1 466 44 44 GLU CG C 35.429 0.057 1 467 44 44 GLU N N 113.610 0.040 1 468 45 45 PHE H H 7.982 0.006 1 469 45 45 PHE HA H 4.763 0.006 1 470 45 45 PHE HB2 H 3.222 0.008 2 471 45 45 PHE HB3 H 2.516 0.006 2 472 45 45 PHE C C 175.412 0.100 1 473 45 45 PHE CA C 59.245 0.059 1 474 45 45 PHE CB C 40.827 0.049 1 475 45 45 PHE N N 112.383 0.028 1 476 46 46 VAL H H 7.990 0.004 1 477 46 46 VAL HA H 4.458 0.004 1 478 46 46 VAL HB H 2.527 0.004 1 479 46 46 VAL HG1 H 0.843 0.006 2 480 46 46 VAL HG2 H 1.179 0.004 2 481 46 46 VAL C C 175.066 0.100 1 482 46 46 VAL CA C 62.428 0.074 1 483 46 46 VAL CB C 32.577 0.041 1 484 46 46 VAL CG1 C 22.689 0.030 2 485 46 46 VAL CG2 C 22.047 0.017 2 486 46 46 VAL N N 121.529 0.066 1 487 47 47 SER H H 8.696 0.002 1 488 47 47 SER HA H 4.606 0.010 1 489 47 47 SER HB2 H 3.851 0.006 2 490 47 47 SER C C 174.673 0.100 1 491 47 47 SER CA C 58.035 0.025 1 492 47 47 SER CB C 63.657 0.094 1 493 47 47 SER N N 122.226 0.035 1 494 48 48 ILE H H 8.367 0.001 1 495 48 48 ILE HA H 4.117 0.005 1 496 48 48 ILE HB H 1.715 0.003 1 497 48 48 ILE HD1 H 0.432 0.005 1 498 48 48 ILE HG12 H 1.173 0.006 2 499 48 48 ILE HG13 H 0.805 0.006 2 500 48 48 ILE HG2 H 0.587 0.005 1 501 48 48 ILE C C 176.350 0.100 1 502 48 48 ILE CA C 60.909 0.076 1 503 48 48 ILE CB C 39.306 0.042 1 504 48 48 ILE CD1 C 12.726 0.027 1 505 48 48 ILE CG1 C 26.744 0.044 1 506 48 48 ILE CG2 C 17.860 0.020 1 507 48 48 ILE N N 123.249 0.027 1 508 49 49 SER H H 8.350 0.002 1 509 49 49 SER HA H 4.497 0.004 1 510 49 49 SER HB2 H 3.841 0.009 2 511 49 49 SER C C 174.123 0.100 1 512 49 49 SER CA C 58.158 0.061 1 513 49 49 SER CB C 63.825 0.114 1 514 49 49 SER N N 119.333 0.021 1 515 50 50 SER H H 8.300 0.003 1 516 50 50 SER HA H 4.766 0.003 1 517 50 50 SER HB2 H 3.821 0.007 2 518 50 50 SER CA C 56.318 0.100 1 519 50 50 SER CB C 63.388 0.100 1 520 50 50 SER N N 119.033 0.034 1 521 51 51 PRO HA H 4.397 0.003 1 522 51 51 PRO HB2 H 2.279 0.007 2 523 51 51 PRO HB3 H 1.872 0.001 2 524 51 51 PRO HD2 H 3.801 0.020 2 525 51 51 PRO HD3 H 3.685 0.020 2 526 51 51 PRO HG2 H 1.990 0.008 2 527 51 51 PRO C C 176.631 0.100 1 528 51 51 PRO CA C 63.282 0.074 1 529 51 51 PRO CB C 32.100 0.100 1 530 51 51 PRO CD C 50.734 0.026 1 531 51 51 PRO CG C 27.325 0.100 1 532 52 52 ALA H H 8.295 0.002 1 533 52 52 ALA HA H 4.238 0.007 1 534 52 52 ALA HB H 1.324 0.007 1 535 52 52 ALA C C 177.552 0.100 1 536 52 52 ALA CA C 52.422 0.079 1 537 52 52 ALA CB C 19.084 0.072 1 538 52 52 ALA N N 123.836 0.090 1 539 53 53 HIS H H 8.308 0.002 1 540 53 53 HIS HA H 4.639 0.008 1 541 53 53 HIS HB2 H 3.112 0.002 2 542 53 53 HIS C C 174.625 0.100 1 543 53 53 HIS CA C 55.767 0.030 1 544 53 53 HIS CB C 30.191 0.125 1 545 53 53 HIS N N 118.515 0.027 1 546 54 54 VAL H H 8.061 0.005 1 547 54 54 VAL HA H 4.085 0.006 1 548 54 54 VAL HB H 2.005 0.001 1 549 54 54 VAL HG1 H 0.894 0.003 2 550 54 54 VAL HG2 H 0.887 0.002 2 551 54 54 VAL C C 175.353 0.100 1 552 54 54 VAL CA C 61.953 0.062 1 553 54 54 VAL CB C 32.989 0.048 1 554 54 54 VAL CG1 C 21.132 0.103 2 555 54 54 VAL CG2 C 20.358 0.064 2 556 54 54 VAL N N 122.573 0.048 1 557 55 55 ALA H H 8.410 0.002 1 558 55 55 ALA HA H 4.401 0.009 1 559 55 55 ALA HB H 1.415 0.005 1 560 55 55 ALA C C 176.922 0.100 1 561 55 55 ALA CA C 52.543 0.075 1 562 55 55 ALA CB C 19.483 0.033 1 563 55 55 ALA N N 128.839 0.040 1 564 56 56 THR H H 7.756 0.003 1 565 56 56 THR HA H 4.125 0.020 1 566 56 56 THR N N 119.314 0.028 1 stop_ save_