data_17715 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Itch WW domain 2 ; _BMRB_accession_number 17715 _BMRB_flat_file_name bmr17715.str _Entry_type original _Submission_date 2011-06-16 _Accession_date 2011-06-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, 15N complete assignment' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barbato Gaetano . . 2 Bellomaria Alessia . . 3 Melino Sonia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 229 "13C chemical shifts" 187 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-29 original BMRB . stop_ _Original_release_date 2011-06-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Itch-E3 ligase second WW domain 1H-13C-15N assignments ; _Citation_status submitted _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 Bellomaria Alessia . . 2 Melino Sonia . . 3 Barbato Gaetano . . 4 Paci Maurizio . . 5 Melino Gerry . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 'Itch WW2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WW2 $Itch_WW2 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_Itch_WW2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Itch_WW2 _Molecular_mass 5000 _Mol_thiol_state 'not present' loop_ _Biological_function 'protein protein binding domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GPLGSDRPEPLPPGWERRVD NMGRIYYVDHFTRTTTWQRP TLESVRNYE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 ASP 7 ARG 8 PRO 9 GLU 10 PRO 11 LEU 12 PRO 13 PRO 14 GLY 15 TRP 16 GLU 17 ARG 18 ARG 19 VAL 20 ASP 21 ASN 22 MET 23 GLY 24 ARG 25 ILE 26 TYR 27 TYR 28 VAL 29 ASP 30 HIS 31 PHE 32 THR 33 ARG 34 THR 35 THR 36 THR 37 TRP 38 GLN 39 ARG 40 PRO 41 THR 42 LEU 43 GLU 44 SER 45 VAL 46 ARG 47 ASN 48 TYR 49 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Itch_WW2 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_name $Itch_WW2 'recombinant technology' . Escherichia coli BL21 none stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM KCl, 10mM NaPi pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Itch_WW2 0.6 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 50 mM 'natural abundance' NaPi 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version NMRViewJ loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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_ ####################### # 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 6.0 . 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 TSP C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 TSP N 15 'methyl protons' ppm 0.0 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' '2D 1H-13C HSQC' 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 WW2 _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 2 2 PRO HA H 4.480 0.004 1 2 2 2 PRO HB2 H 1.960 0.004 1 3 2 2 PRO HB3 H 2.330 0.004 1 4 2 2 PRO HG3 H 2.020 0.004 1 5 2 2 PRO HD2 H 3.580 0.004 1 6 2 2 PRO C C 177.210 0.180 1 7 2 2 PRO CA C 63.300 0.180 1 8 2 2 PRO CB C 32.320 0.180 1 9 2 2 PRO CG C 26.800 0.180 1 10 2 2 PRO CD C 49.700 0.180 1 11 3 3 LEU H H 8.568 0.004 1 12 3 3 LEU HA H 4.380 0.004 1 13 3 3 LEU HB2 H 1.650 0.004 1 14 3 3 LEU HB3 H 1.620 0.004 1 15 3 3 LEU HG H 1.640 0.004 1 16 3 3 LEU HD1 H 0.890 0.004 1 17 3 3 LEU HD2 H 0.940 0.004 1 18 3 3 LEU C C 178.190 0.180 1 19 3 3 LEU CA C 55.630 0.180 1 20 3 3 LEU CB C 42.370 0.180 1 21 3 3 LEU CG C 26.800 0.180 1 22 3 3 LEU CD1 C 24.840 0.180 1 23 3 3 LEU CD2 C 24.340 0.180 1 24 3 3 LEU N N 122.417 0.140 1 25 4 4 GLY H H 8.469 0.004 1 26 4 4 GLY HA2 H 4.000 0.004 1 27 4 4 GLY HA3 H 3.550 0.004 1 28 4 4 GLY C C 174.470 0.180 1 29 4 4 GLY CA C 45.590 0.180 1 30 4 4 GLY N N 110.086 0.140 1 31 5 5 SER H H 8.223 0.004 1 32 5 5 SER HA H 4.460 0.004 1 33 5 5 SER HB2 H 3.870 0.004 1 34 5 5 SER HB3 H 3.900 0.004 1 35 5 5 SER C C 174.460 0.180 1 36 5 5 SER CA C 58.590 0.180 1 37 5 5 SER CB C 63.950 0.180 1 38 5 5 SER N N 115.305 0.140 1 39 6 6 ASP H H 8.457 0.004 1 40 6 6 ASP HA H 4.610 0.004 1 41 6 6 ASP HB2 H 2.650 0.004 1 42 6 6 ASP C C 175.930 0.180 1 43 6 6 ASP CA C 54.490 0.180 1 44 6 6 ASP CB C 40.980 0.180 1 45 6 6 ASP N N 122.135 0.140 1 46 7 7 ARG H H 8.140 0.004 1 47 7 7 ARG HA H 4.620 0.004 1 48 7 7 ARG HB2 H 1.710 0.004 1 49 7 7 ARG HB3 H 1.650 0.004 1 50 7 7 ARG HG2 H 1.850 0.004 1 51 7 7 ARG HD2 H 3.200 0.004 1 52 7 7 ARG C C 174.280 0.180 1 53 7 7 ARG CA C 53.950 0.180 1 54 7 7 ARG CB C 30.470 0.180 1 55 7 7 ARG CG C 26.840 0.180 1 56 7 7 ARG CD C 43.500 0.180 1 57 7 7 ARG N N 121.806 0.140 1 58 8 8 PRO HA H 4.430 0.004 1 59 8 8 PRO HB2 H 2.240 0.004 1 60 8 8 PRO HB3 H 1.890 0.004 1 61 8 8 PRO HG3 H 2.010 0.004 1 62 8 8 PRO HD2 H 3.770 0.004 1 63 8 8 PRO HD3 H 3.650 0.004 1 64 8 8 PRO C C 176.780 0.180 1 65 8 8 PRO CA C 63.130 0.180 1 66 8 8 PRO CB C 31.950 0.180 1 67 8 8 PRO CG C 27.300 0.180 1 68 8 8 PRO CD C 50.300 0.180 1 69 9 9 GLU H H 8.512 0.004 1 70 9 9 GLU HA H 4.540 0.004 1 71 9 9 GLU HB2 H 1.870 0.004 1 72 9 9 GLU HB3 H 1.990 0.004 1 73 9 9 GLU HG2 H 2.280 0.004 1 74 9 9 GLU C C 174.620 0.180 1 75 9 9 GLU CA C 54.420 0.180 1 76 9 9 GLU CB C 29.860 0.180 1 77 9 9 GLU CG C 35.940 0.180 1 78 9 9 GLU N N 123.077 0.140 1 79 10 10 PRO HA H 4.420 0.004 1 80 10 10 PRO HB2 H 2.270 0.004 1 81 10 10 PRO HB3 H 1.890 0.004 1 82 10 10 PRO C C 176.570 0.180 1 83 10 10 PRO CA C 63.150 0.180 1 84 10 10 PRO CB C 31.990 0.180 1 85 11 11 LEU H H 8.368 0.004 1 86 11 11 LEU HA H 4.540 0.004 1 87 11 11 LEU HB2 H 1.690 0.004 1 88 11 11 LEU HB3 H 1.420 0.004 1 89 11 11 LEU HG H 1.820 0.004 1 90 11 11 LEU HD1 H 1.010 0.004 1 91 11 11 LEU HD2 H 0.770 0.004 1 92 11 11 LEU C C 174.610 0.180 1 93 11 11 LEU CA C 52.650 0.180 1 94 11 11 LEU CB C 42.740 0.180 1 95 11 11 LEU CG C 27.300 0.180 1 96 11 11 LEU CD1 C 26.300 0.180 1 97 11 11 LEU CD2 C 24.300 0.180 1 98 11 11 LEU N N 122.681 0.140 1 99 13 13 PRO HA H 4.420 0.004 1 100 13 13 PRO HB2 H 2.430 0.004 1 101 13 13 PRO HB3 H 1.990 0.004 1 102 13 13 PRO HG2 H 2.180 0.004 1 103 13 13 PRO HG3 H 2.080 0.004 1 104 13 13 PRO HD2 H 3.630 0.004 1 105 13 13 PRO HD3 H 3.890 0.004 1 106 13 13 PRO C C 177.280 0.180 1 107 13 13 PRO CA C 64.290 0.180 1 108 13 13 PRO CB C 31.780 0.180 1 109 13 13 PRO CG C 27.800 0.180 1 110 13 13 PRO CD C 50.600 0.180 1 111 14 14 GLY H H 8.728 0.004 1 112 14 14 GLY HA2 H 4.000 0.004 1 113 14 14 GLY HA3 H 3.350 0.004 1 114 14 14 GLY C C 173.700 0.180 1 115 14 14 GLY CA C 45.310 0.180 1 116 14 14 GLY N N 111.475 0.140 1 117 15 15 TRP H H 7.533 0.004 1 118 15 15 TRP HA H 5.470 0.004 1 119 15 15 TRP HB2 H 3.190 0.004 1 120 15 15 TRP HB3 H 2.930 0.004 1 121 15 15 TRP HE1 H 10.120 0.004 1 122 15 15 TRP C C 176.850 0.180 1 123 15 15 TRP CA C 57.050 0.180 1 124 15 15 TRP CB C 32.020 0.180 1 125 15 15 TRP N N 118.848 0.140 1 126 15 15 TRP NE1 N 128.770 0.140 1 127 16 16 GLU H H 9.304 0.004 1 128 16 16 GLU HA H 4.710 0.004 1 129 16 16 GLU HB2 H 1.990 0.004 1 130 16 16 GLU HB3 H 1.950 0.004 1 131 16 16 GLU HG2 H 2.320 0.004 1 132 16 16 GLU HG3 H 2.190 0.004 1 133 16 16 GLU C C 174.370 0.180 1 134 16 16 GLU CA C 55.000 0.180 1 135 16 16 GLU CB C 34.490 0.180 1 136 16 16 GLU CG C 36.340 0.180 1 137 16 16 GLU N N 121.239 0.140 1 138 17 17 ARG H H 8.788 0.004 1 139 17 17 ARG HA H 4.470 0.004 1 140 17 17 ARG HB2 H 1.780 0.004 1 141 17 17 ARG HB3 H 1.640 0.004 1 142 17 17 ARG HG2 H 1.240 0.004 1 143 17 17 ARG HD2 H 3.130 0.004 1 144 17 17 ARG C C 175.180 0.180 1 145 17 17 ARG CA C 55.380 0.180 1 146 17 17 ARG CB C 32.470 0.180 1 147 17 17 ARG CG C 27.340 0.180 1 148 17 17 ARG CD C 42.840 0.180 1 149 17 17 ARG N N 125.776 0.140 1 150 18 18 ARG H H 8.818 0.004 1 151 18 18 ARG HA H 4.430 0.004 1 152 18 18 ARG HB2 H 1.290 0.004 1 153 18 18 ARG HB3 H -0.020 0.004 1 154 18 18 ARG HG2 H 1.100 0.004 1 155 18 18 ARG HG3 H 1.280 0.004 1 156 18 18 ARG HD2 H 3.040 0.004 1 157 18 18 ARG HD3 H 2.940 0.004 1 158 18 18 ARG C C 172.760 0.180 1 159 18 18 ARG CA C 54.130 0.180 1 160 18 18 ARG CB C 33.990 0.180 1 161 18 18 ARG CG C 27.300 0.180 1 162 18 18 ARG CD C 42.840 0.180 1 163 18 18 ARG N N 128.154 0.140 1 164 19 19 VAL H H 7.805 0.004 1 165 19 19 VAL HA H 4.960 0.004 1 166 19 19 VAL HB H 1.830 0.004 1 167 19 19 VAL HG1 H 0.950 0.004 1 168 19 19 VAL HG2 H 0.830 0.004 1 169 19 19 VAL C C 177.470 0.180 1 170 19 19 VAL CA C 60.390 0.180 1 171 19 19 VAL CB C 34.300 0.180 1 172 19 19 VAL CG1 C 21.060 0.180 1 173 19 19 VAL CG2 C 20.740 0.180 1 174 19 19 VAL N N 116.536 0.140 1 175 20 20 ASP H H 9.271 0.004 1 176 20 20 ASP HA H 4.970 0.004 1 177 20 20 ASP HB2 H 2.810 0.004 1 178 20 20 ASP HB3 H 3.470 0.004 1 179 20 20 ASP C C 178.020 0.180 1 180 20 20 ASP CA C 52.930 0.180 1 181 20 20 ASP CB C 41.190 0.180 1 182 20 20 ASP N N 127.572 0.140 1 183 21 21 ASN H H 8.541 0.004 1 184 21 21 ASN HA H 4.490 0.004 1 185 21 21 ASN HB2 H 2.930 0.004 1 186 21 21 ASN HB3 H 2.980 0.004 1 187 21 21 ASN C C 176.260 0.180 1 188 21 21 ASN CA C 55.470 0.180 1 189 21 21 ASN CB C 37.240 0.180 1 190 21 21 ASN N N 115.193 0.140 1 191 22 22 MET H H 8.462 0.004 1 192 22 22 MET HA H 4.700 0.004 1 193 22 22 MET HB2 H 2.090 0.004 1 194 22 22 MET HG2 H 2.490 0.004 1 195 22 22 MET HG3 H 2.600 0.004 1 196 22 22 MET HE H 2.060 0.004 1 197 22 22 MET C C 176.840 0.180 1 198 22 22 MET CA C 54.610 0.180 1 199 22 22 MET CB C 33.070 0.180 1 200 22 22 MET CG C 32.340 0.180 1 201 22 22 MET CE C 16.840 0.180 1 202 22 22 MET N N 118.991 0.140 1 203 23 23 GLY H H 8.153 0.004 1 204 23 23 GLY HA2 H 4.200 0.004 2 205 23 23 GLY HA3 H 3.560 0.004 1 206 23 23 GLY C C 174.430 0.180 1 207 23 23 GLY CA C 45.810 0.180 1 208 23 23 GLY N N 108.973 0.140 1 209 24 24 ARG H H 8.755 0.004 1 210 24 24 ARG HA H 4.430 0.004 1 211 24 24 ARG HB2 H 2.230 0.004 1 212 24 24 ARG HB3 H 1.950 0.004 1 213 24 24 ARG HG2 H 1.640 0.004 1 214 24 24 ARG HD2 H 2.920 0.004 1 215 24 24 ARG HD3 H 3.130 0.004 1 216 24 24 ARG C C 175.750 0.180 1 217 24 24 ARG CA C 56.410 0.180 1 218 24 24 ARG CB C 30.920 0.180 1 219 24 24 ARG CG C 27.340 0.180 1 220 24 24 ARG CD C 43.340 0.180 1 221 24 24 ARG N N 122.953 0.140 1 222 25 25 ILE H H 8.409 0.004 1 223 25 25 ILE HA H 4.670 0.004 1 224 25 25 ILE HB H 1.750 0.004 1 225 25 25 ILE HG12 H 1.640 0.004 1 226 25 25 ILE HG13 H 1.170 0.004 1 227 25 25 ILE HG2 H 0.820 0.004 1 228 25 25 ILE HD1 H 0.880 0.004 1 229 25 25 ILE C C 175.780 0.180 1 230 25 25 ILE CA C 60.790 0.180 1 231 25 25 ILE CB C 38.340 0.180 1 232 25 25 ILE CG1 C 28.840 0.180 1 233 25 25 ILE CG2 C 13.300 0.180 1 234 25 25 ILE CD1 C 17.340 0.180 1 235 25 25 ILE N N 124.913 0.140 1 236 26 26 TYR H H 8.734 0.004 1 237 26 26 TYR HA H 4.690 0.004 1 238 26 26 TYR HB2 H 2.350 0.004 1 239 26 26 TYR HB3 H 2.280 0.004 1 240 26 26 TYR C C 170.890 0.180 1 241 26 26 TYR CA C 55.460 0.180 1 242 26 26 TYR CB C 39.320 0.180 1 243 26 26 TYR N N 124.258 0.140 1 244 27 27 TYR H H 8.844 0.004 1 245 27 27 TYR HA H 5.410 0.004 1 246 27 27 TYR HB2 H 2.900 0.004 1 247 27 27 TYR HB3 H 2.970 0.004 1 248 27 27 TYR C C 175.040 0.180 1 249 27 27 TYR CA C 56.460 0.180 1 250 27 27 TYR CB C 41.390 0.180 1 251 27 27 TYR N N 116.214 0.140 1 252 28 28 VAL H H 9.032 0.004 1 253 28 28 VAL HA H 4.890 0.004 1 254 28 28 VAL HB H 1.720 0.004 1 255 28 28 VAL HG1 H 0.550 0.004 1 256 28 28 VAL HG2 H 0.730 0.004 1 257 28 28 VAL C C 173.840 0.180 1 258 28 28 VAL CA C 59.830 0.180 1 259 28 28 VAL CB C 35.280 0.180 1 260 28 28 VAL CG1 C 20.400 0.180 1 261 28 28 VAL CG2 C 21.200 0.180 1 262 28 28 VAL N N 120.091 0.140 1 263 29 29 ASP H H 8.076 0.004 1 264 29 29 ASP HA H 3.830 0.004 1 265 29 29 ASP HB2 H 1.890 0.004 1 266 29 29 ASP HB3 H 0.350 0.004 1 267 29 29 ASP C C 177.920 0.180 1 268 29 29 ASP CA C 51.700 0.180 1 269 29 29 ASP CB C 40.130 0.180 1 270 29 29 ASP N N 126.327 0.140 1 271 30 30 HIS H H 8.829 0.004 1 272 30 30 HIS HA H 4.150 0.004 1 273 30 30 HIS HB2 H 3.050 0.004 1 274 30 30 HIS HB3 H 2.990 0.004 1 275 30 30 HIS C C 176.490 0.180 1 276 30 30 HIS CA C 58.450 0.180 1 277 30 30 HIS CB C 29.530 0.180 1 278 30 30 HIS N N 123.690 0.140 1 279 31 31 PHE H H 8.288 0.004 1 280 31 31 PHE HA H 4.540 0.004 1 281 31 31 PHE HB2 H 3.290 0.004 1 282 31 31 PHE HB3 H 3.200 0.004 1 283 31 31 PHE C C 177.540 0.180 1 284 31 31 PHE CA C 59.650 0.180 1 285 31 31 PHE CB C 38.280 0.180 1 286 31 31 PHE N N 117.595 0.140 1 287 32 32 THR H H 7.323 0.004 1 288 32 32 THR HA H 4.270 0.004 1 289 32 32 THR HB H 4.150 0.004 1 290 32 32 THR HG2 H 1.150 0.004 1 291 32 32 THR C C 175.090 0.180 1 292 32 32 THR CA C 62.180 0.180 1 293 32 32 THR CB C 69.810 0.180 1 294 32 32 THR CG2 C 21.560 0.180 1 295 32 32 THR N N 107.116 0.140 1 296 33 33 ARG H H 8.010 0.004 1 297 33 33 ARG HA H 3.830 0.004 1 298 33 33 ARG HB2 H 2.120 0.004 1 299 33 33 ARG HB3 H 1.450 0.004 1 300 33 33 ARG HG2 H 2.080 0.004 1 301 33 33 ARG HG3 H 1.900 0.004 1 302 33 33 ARG HD2 H 3.140 0.004 1 303 33 33 ARG HD3 H 3.090 0.004 1 304 33 33 ARG C C 175.840 0.180 1 305 33 33 ARG CA C 57.480 0.180 1 306 33 33 ARG CB C 26.710 0.180 1 307 33 33 ARG CG C 26.500 0.180 1 308 33 33 ARG CD C 43.350 0.180 1 309 33 33 ARG N N 117.595 0.140 1 310 34 34 THR H H 7.497 0.004 1 311 34 34 THR HA H 4.420 0.004 1 312 34 34 THR HB H 3.970 0.004 1 313 34 34 THR HG2 H 1.240 0.004 1 314 34 34 THR C C 173.330 0.180 1 315 34 34 THR CA C 62.540 0.180 1 316 34 34 THR CB C 70.310 0.180 1 317 34 34 THR CG2 C 21.300 0.180 1 318 34 34 THR N N 113.911 0.140 1 319 35 35 THR H H 8.345 0.004 1 320 35 35 THR HA H 5.460 0.004 1 321 35 35 THR HB H 3.980 0.004 1 322 35 35 THR HG2 H 1.350 0.004 1 323 35 35 THR C C 174.170 0.180 1 324 35 35 THR CA C 60.820 0.180 1 325 35 35 THR CB C 70.700 0.180 1 326 35 35 THR CG2 C 20.000 0.180 1 327 35 35 THR N N 116.690 0.140 1 328 36 36 THR H H 9.226 0.004 1 329 36 36 THR HA H 4.800 0.004 1 330 36 36 THR HB H 4.350 0.004 1 331 36 36 THR HG1 H 4.230 0.004 1 332 36 36 THR HG2 H 1.350 0.004 1 333 36 36 THR C C 172.370 0.180 1 334 36 36 THR CA C 60.070 0.180 1 335 36 36 THR CB C 70.090 0.180 1 336 36 36 THR CG2 C 19.840 0.180 1 337 36 36 THR N N 117.840 0.140 1 338 37 37 TRP H H 8.470 0.004 1 339 37 37 TRP HA H 5.010 0.004 1 340 37 37 TRP HB2 H 3.680 0.004 1 341 37 37 TRP HB3 H 3.190 0.004 1 342 37 37 TRP HE1 H 10.080 0.004 1 343 37 37 TRP C C 176.420 0.180 1 344 37 37 TRP CA C 58.150 0.180 1 345 37 37 TRP CB C 30.340 0.180 1 346 37 37 TRP N N 124.388 0.140 1 347 37 37 TRP NE1 N 129.440 0.140 1 348 38 38 GLN H H 8.217 0.004 1 349 38 38 GLN HA H 4.480 0.004 1 350 38 38 GLN HB2 H 1.920 0.004 1 351 38 38 GLN HB3 H 1.870 0.004 1 352 38 38 GLN HG2 H 2.210 0.004 1 353 38 38 GLN C C 174.330 0.180 1 354 38 38 GLN CA C 54.840 0.180 1 355 38 38 GLN CB C 30.200 0.180 1 356 38 38 GLN CG C 33.430 0.180 1 357 38 38 GLN N N 120.776 0.140 1 358 39 39 ARG H H 8.400 0.004 1 359 39 39 ARG C C 174.360 0.180 1 360 39 39 ARG CA C 54.410 0.180 1 361 39 39 ARG CB C 30.340 0.180 1 362 39 39 ARG N N 126.671 0.140 1 363 40 40 PRO HA H 4.040 0.004 1 364 40 40 PRO HB2 H 0.820 0.004 1 365 40 40 PRO HG2 H 0.280 0.004 1 366 40 40 PRO HG3 H 0.740 0.004 1 367 40 40 PRO HD2 H 2.350 0.004 1 368 40 40 PRO HD3 H 2.570 0.004 1 369 40 40 PRO C C 175.760 0.180 1 370 40 40 PRO CA C 62.300 0.180 1 371 40 40 PRO CB C 31.420 0.180 1 372 40 40 PRO CG C 26.200 0.180 1 373 40 40 PRO CD C 50.200 0.180 1 374 41 41 THR H H 7.927 0.004 1 375 41 41 THR HA H 4.270 0.004 1 376 41 41 THR HB H 5.230 0.004 1 377 41 41 THR C C 174.610 0.180 1 378 41 41 THR CA C 60.450 0.180 1 379 41 41 THR CB C 70.580 0.180 1 380 41 41 THR N N 111.875 0.140 1 381 42 42 LEU H H 8.407 0.004 1 382 42 42 LEU HA H 4.240 0.004 1 383 42 42 LEU HB2 H 1.590 0.004 1 384 42 42 LEU HG H 1.590 0.004 1 385 42 42 LEU HD1 H 0.880 0.004 1 386 42 42 LEU HD2 H 0.840 0.004 1 387 42 42 LEU C C 177.720 0.180 1 388 42 42 LEU CA C 55.990 0.180 1 389 42 42 LEU CB C 42.270 0.180 1 390 42 42 LEU CG C 26.800 0.180 1 391 42 42 LEU CD1 C 24.900 0.180 1 392 42 42 LEU CD2 C 23.670 0.180 1 393 42 42 LEU N N 123.199 0.140 1 394 43 43 GLU H H 8.439 0.004 1 395 43 43 GLU HA H 4.240 0.004 1 396 43 43 GLU HB2 H 1.980 0.004 1 397 43 43 GLU HB3 H 2.030 0.004 1 398 43 43 GLU HG2 H 2.260 0.004 1 399 43 43 GLU C C 176.960 0.180 1 400 43 43 GLU CA C 57.370 0.180 1 401 43 43 GLU CB C 31.000 0.180 1 402 43 43 GLU CG C 35.840 0.180 1 403 43 43 GLU N N 120.185 0.140 1 404 44 44 SER H H 8.240 0.004 1 405 44 44 SER HA H 4.380 0.004 1 406 44 44 SER HB2 H 3.850 0.004 1 407 44 44 SER HB3 H 3.900 0.004 1 408 44 44 SER C C 174.900 0.180 1 409 44 44 SER CA C 59.090 0.180 1 410 44 44 SER CB C 63.550 0.180 1 411 44 44 SER N N 116.938 0.140 1 412 45 45 VAL H H 7.970 0.004 1 413 45 45 VAL HA H 4.140 0.004 1 414 45 45 VAL HB H 2.120 0.004 1 415 45 45 VAL HG1 H 0.910 0.004 1 416 45 45 VAL HG2 H 0.930 0.004 1 417 45 45 VAL C C 176.140 0.180 1 418 45 45 VAL CA C 62.560 0.180 1 419 45 45 VAL CB C 32.470 0.180 1 420 45 45 VAL CG1 C 21.230 0.180 1 421 45 45 VAL CG2 C 20.760 0.180 1 422 45 45 VAL N N 120.902 0.140 1 423 46 46 ARG H H 8.189 0.004 1 424 46 46 ARG HA H 4.270 0.004 1 425 46 46 ARG HB2 H 1.660 0.004 1 426 46 46 ARG HG2 H 1.490 0.004 1 427 46 46 ARG HD2 H 3.100 0.004 1 428 46 46 ARG C C 175.620 0.180 1 429 46 46 ARG CA C 56.090 0.180 1 430 46 46 ARG CB C 30.910 0.180 1 431 46 46 ARG CG C 27.500 0.180 1 432 46 46 ARG CD C 43.100 0.180 1 433 46 46 ARG N N 124.064 0.140 1 434 47 47 ASN H H 8.307 0.004 1 435 47 47 ASN HA H 4.690 0.004 1 436 47 47 ASN HB2 H 2.710 0.004 1 437 47 47 ASN HB3 H 2.660 0.004 1 438 47 47 ASN C C 174.710 0.180 1 439 47 47 ASN CA C 53.280 0.180 1 440 47 47 ASN CB C 38.950 0.180 1 441 47 47 ASN N N 120.015 0.140 1 442 48 48 TYR H H 8.093 0.004 1 443 48 48 TYR HA H 4.570 0.004 1 444 48 48 TYR HB2 H 3.110 0.004 1 445 48 48 TYR HB3 H 2.910 0.004 1 446 48 48 TYR C C 174.830 0.180 1 447 48 48 TYR CA C 57.960 0.180 1 448 48 48 TYR CB C 38.640 0.180 1 449 48 48 TYR N N 120.380 0.140 1 450 49 49 GLU H H 7.881 0.004 1 451 49 49 GLU HA H 4.100 0.004 1 452 49 49 GLU HB2 H 2.140 0.004 1 453 49 49 GLU HB3 H 1.900 0.004 1 454 49 49 GLU HG2 H 1.860 0.004 1 455 49 49 GLU HG3 H 2.030 0.004 1 456 49 49 GLU C C 178.440 0.180 1 457 49 49 GLU CA C 58.100 0.180 1 458 49 49 GLU CB C 31.270 0.180 1 459 49 49 GLU CG C 36.540 0.180 1 460 49 49 GLU N N 126.630 0.140 1 stop_ save_