data_4769 #Corrected using PDB structure: 1ZGUB # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 71 L HA 4.98 4.18 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 0.07 -0.12 N/A 0.52 0.00 # #bmr4769.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4769.str file): #HA CA CB CO N HN #N/A -0.03 -0.03 N/A +0.52 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.18 +/-0.19 N/A +/-0.47 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.816 0.965 0.995 N/A 0.839 0.620 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.179 0.723 0.758 N/A 1.912 0.331 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N assignments for yeast ubiquitin at pH 7.5 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hamilton Katherine S. . 2 Ellison Michael J. . 3 Shaw Gary S. . stop_ _BMRB_accession_number 4769 _BMRB_flat_file_name bmr4769.str _Entry_type new _Submission_date 2000-06-22 _Accession_date 2000-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 287 '13C chemical shifts' 133 '15N chemical shifts' 76 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Identification of the Ubiquitin Interfacial Residues in a Ubiquitin-E2 Covalent Complex ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21040563 _PubMed_ID 11200526 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hamilton Katherine S. . 2 Ellison Michael J. . 3 Shaw Gary S. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_name_full "Journal of Biomolecular NMR" _Journal_volume 18 _Journal_issue 4 _Page_first 319 _Page_last 327 _Year 2000 save_ ################################## # Molecular system description # ################################## save_system_yUb _Saveframe_category molecular_system _Mol_system_name "yeast ubiquitin" _Abbreviation_common yUb _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "yeast ubiquitin" $yUb stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_yUb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "yeast ubiquitin" _Name_variant . _Abbreviation_common yUb _Molecular_mass 8500 _Mol_thiol_state 'not present' _Details "LYS TO ARG MUTATION AT POSITION 48" ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVESS DTIDNVKSKIQDKEGIPPDQ QRLIFAGRQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 SER 20 SER 21 ASP 22 THR 23 ILE 24 ASP 25 ASN 26 VAL 27 LYS 28 SER 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 ARG 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-24 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 1OTR "B Chain B, Solution Structure Of ACue-Ubiquitin Complex" 100.00 76 99 100 10e-36 PDB 1Q0W "B Chain B, Solution Structure Of Vps27Amino-Terminal Uim-Ubiquitin Complex" 100.00 76 99 100 10e-36 EMBL CAB16209.1 "SPAC11G7.04 [Schizosaccharomycespombe]" 59.38 128 99 100 10e-36 EMBL CAG90739.1 "unnamed protein product [Debaryomyceshansenii]" 50.33 151 99 100 10e-36 EMBL CAA07773.1 "polyubiquitin [Gibberella pulicaris]" 24.92 305 99 100 10e-36 EMBL CAA11267.1 "polyubiquitin [Nicotiana tabacum]" 24.92 305 99 100 10e-36 EMBL CAA90901.1 "polyubiquitin [Candida albicans]" 24.92 305 99 100 10e-36 GenBank AAC13690.1 "ubiquitin fusion protein [Magnaporthegrisea]" 49.35 154 99 100 10e-36 GenBank AAA84868.1 "ubiquitin precursor" 33.19 229 99 100 10e-36 GenBank AAF23135.1 "recombinant ubiquitin-somatotropinfusion protein [synthetic construct]" 28.15 270 99 100 10e-36 GenBank EAA55631.1 "hypothetical protein MG01282.4[Magnaporthe grisea 70-15]" 24.92 305 99 100 10e-36 GenBank EAA63901.1 "hypothetical protein AN2000.2[Aspergillus nidulans FGSC A4]" 23.53 323 99 100 10e-36 PIR A29456 "ubiquitin / ribosomal protein CEP52,cytosolic - yeast (Saccharomyces cerevisiae)" 59.38 128 99 100 10e-36 PIR T37547 "ubiquitin fusion protein - fission yeast(Schizosaccharomyces pombe)" 59.38 128 99 100 10e-36 PIR T39061 "ubiquitin-like protein - fission yeast(Schizosaccharomyces pombe)" 50.67 150 99 100 10e-36 PIR UQBYR7 "ubiquitin / ribosomal protein S31.e,cytosolic - yeast (Saccharomyces cerevisiae)" 50.00 152 99 100 10e-36 PIR T40261 "ubi4 protein - fission yeast(Schizosaccharomyces pombe)" 19.90 382 99 100 10e-36 PRF 1101405A "ubiquitin precursor" 39.79 191 99 100 10e-36 REF NP_593923.1 "ubiquitin fusion protein[Schizosaccharomyces pombe]" 59.38 128 99 100 10e-36 REF NP_594398.1 "ubiquitin family protein[Schizosaccharomyces pombe]" 59.38 128 99 100 10e-36 REF NP_594058.1 "ubiquitin-like protein identical tospac6g10.11c. [Schizosaccharomyces pombe]" 50.67 150 99 100 10e-36 REF NP_594108.1 "ubiquitin fusion protein[Schizosaccharomyces pombe]" 50.67 150 99 100 10e-36 REF XP_453871.1 "unnamed protein product[Kluyveromyces lactis]" 50.67 150 99 100 10e-36 SWISS-PROT P61862 "UBIQ_CANAL Ubiquitin" 100.00 76 99 100 10e-36 SWISS-PROT P61863 "UBIQ_CRYNE Ubiquitin" 100.00 76 99 100 10e-36 SWISS-PROT P61864 "UBIQ_YEAST Ubiquitin" 100.00 76 99 100 10e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $yUb yeast 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $yUb 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $yUb 0.8 mM "[U-95% 13C; U-90% 15N]" HEPES 40 mM . NaCl 50 mM . EDTA 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N NOESY 1H-15N TOCSY HNCACB 1H-15N HSQC ; save_ ####################### # Sample conditions # ####################### save_condition1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.03 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS C 13 . ppm . internal . . . . . DSS N 15 . ppm . internal . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "yeast ubiquitin" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 GLN H H 8.90 0.03 1 2 2 GLN HA H 5.28 0.03 1 3 2 GLN HB2 H 1.62 0.03 2 4 2 GLN HB3 H 1.87 0.03 2 5 2 GLN HG3 H 2.26 0.03 2 6 2 GLN HE21 H 6.74 0.03 2 7 2 GLN HE22 H 7.66 0.03 2 8 2 GLN CA C 54.86 0.20 1 9 2 GLN CB C 30.52 0.20 1 10 2 GLN N N 123.42 0.20 1 11 2 GLN NE2 N 111.10 0.20 1 12 3 ILE H H 8.33 0.03 1 13 3 ILE HA H 4.15 0.03 1 14 3 ILE HB H 1.76 0.03 1 15 3 ILE CA C 59.44 0.20 1 16 3 ILE CB C 42.01 0.20 1 17 3 ILE N N 115.92 0.20 1 18 4 PHE H H 8.61 0.03 1 19 4 PHE HA H 5.64 0.03 1 20 4 PHE HB2 H 3.05 0.03 2 21 4 PHE HB3 H 2.88 0.03 2 22 4 PHE CA C 54.59 0.20 1 23 4 PHE CB C 41.40 0.20 1 24 4 PHE N N 119.22 0.20 1 25 5 VAL H H 9.30 0.03 1 26 5 VAL HA H 4.85 0.03 1 27 5 VAL HB H 1.90 0.03 1 28 5 VAL HG1 H 0.71 0.03 2 29 5 VAL CA C 60.30 0.20 1 30 5 VAL CB C 34.20 0.20 1 31 5 VAL N N 121.91 0.20 1 32 6 LYS H H 9.01 0.03 1 33 6 LYS HA H 5.28 0.03 1 34 6 LYS HB2 H 1.43 0.03 2 35 6 LYS HB3 H 1.71 0.03 2 36 6 LYS HG3 H 1.28 0.03 2 37 6 LYS HE3 H 2.89 0.03 2 38 6 LYS CA C 54.54 0.20 1 39 6 LYS CB C 34.30 0.20 1 40 6 LYS N N 128.68 0.20 1 41 7 THR H H 8.74 0.03 1 42 7 THR HA H 4.94 0.03 1 43 7 THR HB H 4.81 0.03 1 44 7 THR HG2 H 1.18 0.03 1 45 7 THR CA C 60.36 0.20 1 46 7 THR CB C 70.36 0.20 1 47 7 THR N N 115.99 0.20 1 48 8 LEU H H 9.09 0.03 1 49 8 LEU CA C 57.40 0.20 1 50 8 LEU CB C 41.55 0.20 1 52 9 THR CA C 61.14 0.20 1 54 10 GLY H H 7.84 0.03 1 55 10 GLY HA2 H 3.61 0.03 2 56 10 GLY HA3 H 4.35 0.03 2 57 10 GLY CA C 45.31 0.20 1 58 10 GLY N N 109.86 0.20 1 59 11 LYS H H 7.28 0.03 1 60 11 LYS HA H 4.36 0.03 1 61 11 LYS HB3 H 1.77 0.03 2 62 11 LYS HG2 H 1.24 0.03 2 63 11 LYS HG3 H 1.41 0.03 2 64 11 LYS CA C 56.20 0.20 1 65 11 LYS CB C 33.41 0.20 1 66 11 LYS N N 122.47 0.20 1 67 12 THR H H 8.61 0.03 1 68 12 THR HA H 5.07 0.03 1 69 12 THR HB H 3.95 0.03 1 70 12 THR HG2 H 1.08 0.03 1 71 12 THR CA C 61.86 0.20 1 72 12 THR CB C 69.80 0.20 1 73 12 THR N N 121.08 0.20 1 74 13 ILE H H 9.58 0.03 1 75 13 ILE HA H 4.52 0.03 1 76 13 ILE HB H 1.87 0.03 1 77 13 ILE HG2 H 0.88 0.03 1 78 13 ILE CA C 59.93 0.20 1 79 13 ILE CB C 40.70 0.20 1 80 13 ILE N N 128.26 0.20 1 81 14 THR H H 8.71 0.03 1 82 14 THR HA H 4.97 0.03 1 83 14 THR HB H 4.04 0.03 1 84 14 THR HG2 H 1.13 0.03 1 85 14 THR CA C 61.91 0.20 1 86 14 THR CB C 69.43 0.20 1 87 14 THR N N 122.29 0.20 1 88 15 LEU H H 8.76 0.03 1 89 15 LEU HA H 4.77 0.03 1 90 15 LEU HB2 H 1.38 0.03 2 91 15 LEU HB3 H 1.21 0.03 2 92 15 LEU CA C 52.79 0.20 1 93 15 LEU CB C 46.69 0.20 1 94 15 LEU N N 125.84 0.20 1 95 16 GLU H H 8.13 0.03 1 96 16 GLU HA H 4.90 0.03 1 97 16 GLU HB3 H 1.87 0.03 2 98 16 GLU HG3 H 2.26 0.03 2 99 16 GLU CA C 54.93 0.20 1 100 16 GLU CB C 29.93 0.20 1 101 16 GLU N N 123.20 0.20 1 102 17 VAL H H 8.93 0.03 1 103 17 VAL HA H 4.70 0.03 1 104 17 VAL HB H 2.35 0.03 1 105 17 VAL HG1 H 0.44 0.03 2 106 17 VAL HG2 H 0.70 0.03 2 107 17 VAL CA C 58.45 0.20 1 108 17 VAL CB C 36.30 0.20 1 109 17 VAL N N 118.23 0.20 1 110 18 GLU H H 8.63 0.03 1 111 18 GLU HA H 4.85 0.03 1 112 18 GLU HB2 H 1.69 0.03 2 113 18 GLU HB3 H 2.21 0.03 2 117 20 SER H H 7.31 0.03 1 118 20 SER HA H 4.41 0.03 1 119 20 SER HB2 H 3.78 0.03 2 120 20 SER HB3 H 4.17 0.03 2 121 20 SER CA C 57.19 0.20 1 122 20 SER CB C 63.47 0.20 1 123 20 SER N N 109.32 0.20 1 124 21 ASP H H 7.86 0.03 1 125 21 ASP HA H 4.69 0.03 1 126 21 ASP HB2 H 2.55 0.03 2 127 21 ASP HB3 H 2.97 0.03 2 128 21 ASP CA C 55.73 0.20 1 129 21 ASP CB C 40.90 0.20 1 130 21 ASP N N 124.04 0.20 1 131 22 THR H H 7.98 0.03 1 132 22 THR HA H 4.96 0.03 1 133 22 THR CA C 59.59 0.20 1 134 22 THR CB C 71.43 0.20 1 135 22 THR N N 109.02 0.20 1 136 23 ILE H H 8.73 0.03 1 137 23 ILE HA H 3.61 0.03 1 138 23 ILE HB H 2.42 0.03 1 139 23 ILE HG2 H 0.78 0.03 1 140 23 ILE CA C 62.00 0.20 1 141 23 ILE CB C 34.94 0.20 1 142 23 ILE N N 121.96 0.20 1 143 24 ASP H H 9.51 0.03 1 144 24 ASP HA H 4.20 0.03 1 145 24 ASP HB3 H 2.62 0.03 2 146 24 ASP CA C 56.85 0.20 1 147 24 ASP CB C 39.70 0.20 1 148 24 ASP N N 118.67 0.20 1 149 25 ASN H H 8.03 0.03 1 150 25 ASN HA H 4.50 0.03 1 151 25 ASN HB2 H 2.90 0.03 2 152 25 ASN HB3 H 3.19 0.03 2 153 25 ASN HD21 H 7.85 0.03 2 154 25 ASN HD22 H 6.90 0.03 2 155 25 ASN CA C 56.14 0.20 1 156 25 ASN CB C 38.77 0.20 1 157 25 ASN N N 120.17 0.20 1 158 25 ASN ND2 N 109.90 0.20 1 159 26 VAL H H 8.12 0.03 1 160 26 VAL HA H 3.37 0.03 1 161 26 VAL HB H 2.35 0.03 1 162 26 VAL HG1 H 0.70 0.03 2 163 26 VAL HG2 H 0.99 0.03 2 164 26 VAL CA C 67.61 0.20 1 165 26 VAL CB C 30.34 0.20 1 166 26 VAL N N 122.66 0.20 1 167 27 LYS H H 8.58 0.03 1 168 27 LYS HA H 4.62 0.03 1 169 27 LYS HB2 H 2.09 0.03 2 170 27 LYS HB3 H 1.44 0.03 2 171 27 LYS CA C 59.32 0.20 1 173 27 LYS N N 119.41 0.20 1 174 28 SER H H 8.14 0.03 1 175 28 SER HA H 4.19 0.03 1 176 28 SER CA C 62.37 0.20 1 177 28 SER N N 117.97 0.20 1 178 29 LYS H H 7.97 0.03 1 179 29 LYS HA H 4.22 0.03 1 180 29 LYS HB2 H 1.93 0.03 2 181 29 LYS HB3 H 2.13 0.03 2 182 29 LYS HG2 H 1.60 0.03 2 183 29 LYS HG3 H 1.77 0.03 2 184 29 LYS HE3 H 3.21 0.03 2 185 29 LYS CA C 59.72 0.20 1 186 29 LYS CB C 33.24 0.20 1 187 29 LYS N N 123.77 0.20 1 188 30 ILE H H 8.33 0.03 1 189 30 ILE HA H 3.51 0.03 1 190 30 ILE HB H 2.35 0.03 1 191 30 ILE HG13 H 0.72 0.03 2 192 30 ILE CA C 65.96 0.20 1 193 30 ILE CB C 36.76 0.20 1 194 30 ILE N N 121.79 0.20 1 195 31 GLN H H 8.53 0.03 1 196 31 GLN HA H 3.83 0.03 1 197 31 GLN HB2 H 1.95 0.03 2 198 31 GLN HB3 H 2.54 0.03 2 199 31 GLN HE21 H 7.68 0.03 2 200 31 GLN HE22 H 6.84 0.03 2 201 31 GLN CA C 59.95 0.20 1 202 31 GLN CB C 27.75 0.20 1 203 31 GLN N N 124.21 0.20 1 204 31 GLN NE2 N 109.80 0.20 1 205 32 ASP H H 8.08 0.03 1 206 32 ASP HA H 4.33 0.03 1 207 32 ASP HB2 H 2.86 0.03 2 208 32 ASP HB3 H 2.78 0.03 2 209 32 ASP CA C 56.78 0.20 1 210 32 ASP CB C 40.84 0.20 1 211 32 ASP N N 120.54 0.20 1 212 33 LYS H H 7.46 0.03 1 213 33 LYS HA H 4.32 0.03 1 214 33 LYS HB2 H 1.85 0.03 2 215 33 LYS HB3 H 2.04 0.03 2 216 33 LYS HG3 H 1.61 0.03 2 217 33 LYS CA C 57.99 0.20 1 218 33 LYS CB C 34.05 0.20 1 219 33 LYS N N 116.35 0.20 1 220 34 GLU H H 8.75 0.03 1 221 34 GLU HA H 4.58 0.03 1 222 34 GLU HB2 H 1.69 0.03 2 223 34 GLU HB3 H 2.27 0.03 2 224 34 GLU HG3 H 2.10 0.03 2 225 34 GLU CA C 55.28 0.20 1 227 34 GLU N N 115.01 0.20 1 228 35 GLY H H 8.52 0.03 1 229 35 GLY HA2 H 4.14 0.03 2 230 35 GLY HA3 H 3.93 0.03 2 231 35 GLY CA C 45.99 0.20 1 232 35 GLY N N 109.45 0.20 1 233 36 ILE H H 6.18 0.03 1 234 36 ILE HA H 4.44 0.03 1 235 36 ILE HB H 1.43 0.03 1 236 36 ILE HG13 H 1.10 0.03 2 237 36 ILE HD1 H 0.79 0.03 1 241 38 PRO CA C 66.02 0.20 1 242 38 PRO CB C 32.94 0.20 1 243 39 ASP H H 8.51 0.03 1 244 39 ASP HA H 4.41 0.03 1 245 39 ASP HB2 H 2.76 0.03 2 246 39 ASP HB3 H 2.69 0.03 2 247 39 ASP CA C 55.64 0.20 1 248 39 ASP CB C 39.76 0.20 1 249 39 ASP N N 114.06 0.20 1 250 40 GLN H H 7.84 0.03 1 251 40 GLN HA H 4.46 0.03 1 252 40 GLN HB2 H 2.43 0.03 2 253 40 GLN HB3 H 1.84 0.03 2 254 40 GLN HE21 H 7.68 0.03 2 255 40 GLN HE22 H 6.84 0.03 2 256 40 GLN CA C 55.55 0.20 1 257 40 GLN CB C 30.09 0.20 1 258 40 GLN N N 117.52 0.20 1 259 40 GLN NE2 N 110.35 0.20 1 260 41 GLN H H 7.49 0.03 1 261 41 GLN HA H 4.23 0.03 1 262 41 GLN HB2 H 1.95 0.03 1 263 41 GLN HB3 H 1.95 0.03 1 264 41 GLN HG2 H 2.54 0.03 2 265 41 GLN HG3 H 1.67 0.03 2 266 41 GLN HE21 H 6.51 0.03 2 267 41 GLN HE22 H 6.22 0.03 2 268 41 GLN CA C 56.37 0.20 1 269 41 GLN CB C 31.40 0.20 1 270 41 GLN N N 118.71 0.20 1 271 41 GLN NE2 N 104.37 0.20 1 272 42 ARG H H 8.53 0.03 1 273 42 ARG HA H 4.50 0.03 1 274 42 ARG HB3 H 1.67 0.03 2 275 42 ARG HG3 H 1.41 0.03 2 276 42 ARG HD3 H 3.10 0.03 2 277 42 ARG CA C 55.52 0.20 1 278 42 ARG CB C 31.59 0.20 1 279 42 ARG N N 123.79 0.20 1 280 43 LEU H H 8.79 0.03 1 281 43 LEU HA H 5.39 0.03 1 282 43 LEU HB2 H 1.17 0.03 2 283 43 LEU HB3 H 1.56 0.03 2 284 43 LEU CA C 52.91 0.20 1 285 43 LEU CB C 45.74 0.20 1 286 43 LEU N N 125.08 0.20 1 287 44 ILE H H 9.15 0.03 1 288 44 ILE HA H 4.90 0.03 1 289 44 ILE HB H 1.75 0.03 1 290 44 ILE HG13 H 1.05 0.03 2 291 44 ILE CA C 58.90 0.20 1 292 44 ILE CB C 41.22 0.20 1 293 44 ILE N N 123.00 0.20 1 294 45 PHE H H 8.85 0.03 1 295 45 PHE HA H 5.21 0.03 1 296 45 PHE HB2 H 3.03 0.03 2 297 45 PHE HB3 H 2.82 0.03 2 298 45 PHE CA C 56.24 0.20 1 299 45 PHE CB C 43.47 0.20 1 301 46 ALA CA C 52.34 0.20 1 303 47 GLY H H 8.08 0.03 1 304 47 GLY HA2 H 3.46 0.03 2 305 47 GLY HA3 H 4.11 0.03 2 306 47 GLY CA C 45.35 0.20 1 307 47 GLY N N 103.03 0.20 1 308 48 ARG H H 7.99 0.03 1 309 48 ARG HA H 4.64 0.03 1 310 48 ARG HB2 H 2.24 0.03 2 311 48 ARG HB3 H 1.94 0.03 2 312 48 ARG HG3 H 1.75 0.03 2 313 48 ARG HD3 H 3.37 0.03 1 314 48 ARG CA C 54.42 0.20 1 315 48 ARG CB C 32.52 0.20 1 316 48 ARG N N 122.06 0.20 1 317 49 GLN H H 8.69 0.03 1 318 49 GLN HA H 4.53 0.03 1 319 49 GLN HB2 H 2.26 0.03 2 320 49 GLN HB3 H 2.00 0.03 2 321 49 GLN HE21 H 7.70 0.03 2 322 49 GLN HE22 H 6.73 0.03 2 323 49 GLN CA C 55.60 0.20 1 324 49 GLN CB C 28.98 0.20 1 325 49 GLN N N 124.05 0.20 1 326 49 GLN NE2 N 111.93 0.20 1 327 50 LEU H H 8.56 0.03 1 328 50 LEU HA H 4.08 0.03 1 329 50 LEU HB2 H 0.99 0.03 2 330 50 LEU HB3 H 1.50 0.03 2 331 50 LEU CA C 54.13 0.20 1 332 50 LEU CB C 41.40 0.20 1 333 50 LEU N N 126.22 0.20 1 334 51 GLU H H 8.35 0.03 1 335 51 GLU HA H 4.48 0.03 1 336 51 GLU HB2 H 1.97 0.03 2 337 51 GLU HB3 H 2.27 0.03 2 338 51 GLU HG3 H 2.36 0.03 2 339 51 GLU CA C 55.91 0.20 1 340 51 GLU CB C 31.92 0.20 1 341 51 GLU N N 123.71 0.20 1 342 52 ASP H H 8.10 0.03 1 343 52 ASP HA H 4.33 0.03 1 344 52 ASP HB3 H 2.47 0.03 2 345 52 ASP CA C 56.73 0.20 1 347 52 ASP N N 120.78 0.20 1 348 53 GLY H H 9.60 0.03 1 349 53 GLY HA3 H 4.04 0.03 2 350 53 GLY CA C 45.18 0.20 1 351 53 GLY N N 108.36 0.20 1 352 54 ARG H H 7.41 0.03 1 353 54 ARG HA H 4.72 0.03 1 354 54 ARG HB3 H 2.26 0.03 2 355 54 ARG HG2 H 1.62 0.03 2 356 54 ARG HG3 H 1.83 0.03 2 357 54 ARG HD3 H 3.14 0.03 2 358 54 ARG CA C 54.38 0.20 1 359 54 ARG CB C 32.37 0.20 1 360 54 ARG N N 119.73 0.20 1 361 55 THR H H 8.87 0.03 1 362 55 THR HA H 5.22 0.03 1 363 55 THR HB H 4.50 0.03 1 364 55 THR CA C 59.82 0.20 1 365 55 THR CB C 72.25 0.20 1 366 55 THR N N 109.72 0.20 1 367 56 LEU H H 8.20 0.03 1 368 56 LEU HA H 4.06 0.03 1 369 56 LEU HB2 H 1.26 0.03 2 370 56 LEU HB3 H 2.07 0.03 2 371 56 LEU CA C 59.09 0.20 1 372 56 LEU CB C 40.11 0.20 1 373 56 LEU N N 118.88 0.20 1 374 57 SER H H 8.29 0.03 1 375 57 SER HA H 4.26 0.03 1 376 57 SER HB3 H 3.80 0.03 2 377 57 SER CA C 60.61 0.20 1 378 57 SER CB C 62.60 0.20 1 379 57 SER N N 113.75 0.20 1 380 58 ASP H H 7.91 0.03 1 381 58 ASP HA H 4.29 0.03 1 382 58 ASP HB2 H 2.26 0.03 2 383 58 ASP HB3 H 2.99 0.03 2 384 58 ASP CA C 57.30 0.20 1 385 58 ASP CB C 40.31 0.20 1 386 58 ASP N N 124.79 0.20 1 387 59 TYR H H 7.25 0.03 1 388 59 TYR HA H 4.64 0.03 1 389 59 TYR HB2 H 2.51 0.03 2 390 59 TYR HB3 H 3.45 0.03 2 391 59 TYR CA C 57.90 0.20 1 392 59 TYR CB C 40.09 0.20 1 393 59 TYR N N 116.25 0.20 1 394 60 ASN H H 8.15 0.03 1 395 60 ASN HA H 4.34 0.03 1 396 60 ASN HB2 H 2.79 0.03 2 397 60 ASN HB3 H 3.30 0.03 2 398 60 ASN HD21 H 6.82 0.03 2 399 60 ASN HD22 H 7.55 0.03 2 400 60 ASN CA C 54.01 0.20 1 401 60 ASN CB C 37.40 0.20 1 402 60 ASN N N 116.71 0.20 1 403 60 ASN ND2 N 111.52 0.20 1 404 61 ILE H H 7.23 0.03 1 405 61 ILE HA H 3.40 0.03 1 406 61 ILE HB H 1.40 0.03 1 407 61 ILE HG2 H 0.49 0.03 1 408 61 ILE CA C 62.29 0.20 1 409 61 ILE CB C 36.93 0.20 1 410 61 ILE N N 119.29 0.20 1 411 62 GLN H H 7.66 0.03 1 412 62 GLN HA H 4.48 0.03 1 413 62 GLN HB2 H 1.90 0.03 2 414 62 GLN HB3 H 2.28 0.03 2 415 62 GLN HE21 H 7.29 0.03 2 416 62 GLN HE22 H 6.82 0.03 2 417 62 GLN CA C 53.55 0.20 1 418 62 GLN CB C 31.64 0.20 1 419 62 GLN N N 125.77 0.20 1 420 62 GLN NE2 N 112.39 0.20 1 421 63 LYS H H 8.46 0.03 1 422 63 LYS HA H 3.99 0.03 1 423 63 LYS CA C 57.78 0.20 1 424 63 LYS CB C 32.40 0.20 1 425 63 LYS N N 121.18 0.20 1 426 64 GLU H H 9.30 0.03 1 427 64 GLU HA H 3.34 0.03 1 428 64 GLU CA C 58.02 0.20 1 429 64 GLU CB C 26.05 0.20 1 430 64 GLU N N 115.25 0.20 1 431 65 SER H H 7.66 0.03 1 432 65 SER HA H 4.64 0.03 1 433 65 SER HB2 H 3.62 0.03 2 434 65 SER HB3 H 3.89 0.03 2 435 65 SER CA C 60.72 0.20 1 436 65 SER CB C 64.75 0.20 1 437 65 SER N N 115.51 0.20 1 438 66 THR H H 8.70 0.03 1 439 66 THR HA H 5.28 0.03 1 440 66 THR HB H 4.07 0.03 1 441 66 THR HG2 H 0.95 0.03 1 442 66 THR CA C 61.90 0.20 1 443 66 THR CB C 70.05 0.20 1 444 66 THR N N 118.17 0.20 1 445 67 LEU H H 9.42 0.03 1 446 67 LEU HA H 5.08 0.03 1 447 67 LEU HB3 H 1.64 0.03 2 448 67 LEU HD1 H 0.67 0.03 2 449 67 LEU CA C 53.74 0.20 1 450 67 LEU CB C 44.29 0.20 1 451 67 LEU N N 128.47 0.20 1 452 68 HIS H H 9.24 0.03 1 453 68 HIS HA H 5.13 0.03 1 454 68 HIS HB2 H 3.04 0.03 2 455 68 HIS HB3 H 2.87 0.03 2 456 68 HIS CA C 56.21 0.20 1 457 68 HIS CB C 32.65 0.20 1 458 68 HIS N N 120.44 0.20 1 459 69 LEU H H 8.29 0.03 1 460 69 LEU HA H 5.17 0.03 1 461 69 LEU HB2 H 1.63 0.03 2 462 69 LEU HB3 H 1.11 0.03 2 463 69 LEU HG H 1.34 0.03 1 464 69 LEU CA C 53.76 0.20 1 465 69 LEU CB C 44.20 0.20 1 466 69 LEU N N 124.43 0.20 1 467 70 VAL H H 9.18 0.03 1 468 70 VAL HA H 4.39 0.03 1 469 70 VAL HB H 2.05 0.03 1 470 70 VAL HG1 H 0.91 0.03 2 471 70 VAL HG2 H 0.86 0.03 2 472 70 VAL CA C 60.48 0.20 1 473 70 VAL CB C 34.73 0.20 1 474 70 VAL N N 127.15 0.20 1 475 71 LEU H H 8.11 0.03 1 476 71 LEU HA H 5.02 0.03 1 477 71 LEU HB2 H 1.68 0.03 2 478 71 LEU HB3 H 1.55 0.03 2 479 71 LEU HD1 H 0.96 0.03 2 480 71 LEU CA C 53.92 0.20 1 482 71 LEU N N 123.73 0.20 1 483 72 ARG H H 8.59 0.03 1 484 72 ARG HA H 4.28 0.03 1 485 72 ARG HB2 H 1.54 0.03 2 486 72 ARG HB3 H 1.77 0.03 2 487 72 ARG HD3 H 3.16 0.03 2 489 72 ARG N N 124.20 0.20 1 490 73 LEU H H 8.33 0.03 1 491 73 LEU HA H 4.40 0.03 1 493 76 GLY H H 7.93 0.03 1 494 76 GLY HA3 H 3.78 0.03 2 stop_ save_