data_5179 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of N-terminal SH3 domain of Vav and the recognition site for Grb2 C-terminal SH3 domain ; _BMRB_accession_number 5179 _BMRB_flat_file_name bmr5179.str _Entry_type original _Submission_date 2001-10-16 _Accession_date 2001-10-16 _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 Ogura Kenji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 266 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of N-terminal SH3 Domain of Vav and the Recognition Site for Grb2 C-terminal SH3 Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21882787 _PubMed_ID 11885979 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogura Kenji . . 2 Nagata Koji . . 3 Horiuchi Masataka . . 4 Ebisui Etsuko . . 5 Hasuda Tomoyo . . 6 Yuzawa Satoru . . 7 Nishida Motohiko . . 8 Hatanaka Hideki . . 9 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 22 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37 _Page_last 46 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_SH3 _Saveframe_category molecular_system _Mol_system_name 'vav n-terminal SH3 domain' _Abbreviation_common SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'vav, N-terminal SH3 domain' $SH3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common vav _Name_variant P33G _Abbreviation_common vav _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; XRAQDKKRNELGLPKMEVFQ EYYGIPPPPGAFGGFLRLNP GDIVELTKAEAEHNWWEGRN TATNEVGWFPCNRVHPYVH ; loop_ _Residue_seq_code _Residue_label 1 NH2 2 ARG 3 ALA 4 GLN 5 ASP 6 LYS 7 LYS 8 ARG 9 ASN 10 GLU 11 LEU 12 GLY 13 LEU 14 PRO 15 LYS 16 MET 17 GLU 18 VAL 19 PHE 20 GLN 21 GLU 22 TYR 23 TYR 24 GLY 25 ILE 26 PRO 27 PRO 28 PRO 29 PRO 30 GLY 31 ALA 32 PHE 33 GLY 34 GLY 35 PHE 36 LEU 37 ARG 38 LEU 39 ASN 40 PRO 41 GLY 42 ASP 43 ILE 44 VAL 45 GLU 46 LEU 47 THR 48 LYS 49 ALA 50 GLU 51 ALA 52 GLU 53 HIS 54 ASN 55 TRP 56 TRP 57 GLU 58 GLY 59 ARG 60 ASN 61 THR 62 ALA 63 THR 64 ASN 65 GLU 66 VAL 67 GLY 68 TRP 69 PHE 70 PRO 71 CYS 72 ASN 73 ARG 74 VAL 75 HIS 76 PRO 77 TYR 78 VAL 79 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1GCP "Crystal Structure Of Vav Sh3 Domain" 85.90 70 97.01 98.51 2.36e-40 PDB 1GCQ "Crystal Structure Of Vav And Grb2 Sh3 Domains" 85.90 70 97.01 98.51 2.36e-40 PDB 1K1Z "Solution Structure Of N-Terminal Sh3 Domain Mutant(P33g) Of Murine Vav" 98.72 78 100.00 100.00 1.88e-49 DBJ BAE30341 "unnamed protein product [Mus musculus]" 98.72 845 97.40 97.40 5.83e-48 DBJ BAE31208 "unnamed protein product [Mus musculus]" 98.72 845 98.70 98.70 5.54e-49 DBJ BAE31855 "unnamed protein product [Mus musculus]" 98.72 845 98.70 98.70 5.54e-49 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3 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 $SH3 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'vav, N-terminal SH3 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 NH2 HN1 H 8.490 . . 2 . 2 ARG CA C 56.100 . . 3 . 2 ARG HA H 4.340 . . 4 . 2 ARG CB C 78.580 . . 5 . 2 ARG HB2 H 1.880 . . 6 . 2 ARG HB3 H 1.770 . . 7 . 2 ARG N N 122.500 . . 8 . 3 ALA CA C 53.100 . . 9 . 3 ALA HA H 4.250 . . 10 . 3 ALA CB C 66.780 . . 11 . 3 ALA HB H 1.420 . . 12 . 3 ALA N N 125.400 . . 13 . 3 ALA H H 8.460 . . 14 . 4 GLN CA C 56.200 . . 15 . 4 GLN HA H 4.290 . . 16 . 4 GLN CB C 77.080 . . 17 . 4 GLN HB2 H 2.110 . . 18 . 4 GLN HB3 H 2.000 . . 19 . 4 GLN N N 118.500 . . 20 . 4 GLN H H 8.460 . . 21 . 5 ASP CA C 54.500 . . 22 . 5 ASP HA H 4.580 . . 23 . 5 ASP CB C 89.080 . . 24 . 5 ASP HB2 H 2.700 . . 25 . 5 ASP HB3 H 2.700 . . 26 . 5 ASP N N 121.100 . . 27 . 5 ASP H H 8.240 . . 28 . 6 LYS CA C 56.500 . . 29 . 6 LYS HA H 4.280 . . 30 . 6 LYS CB C 80.680 . . 31 . 6 LYS HB2 H 1.850 . . 32 . 6 LYS HB3 H 1.770 . . 33 . 6 LYS N N 121.400 . . 34 . 6 LYS H H 8.160 . . 35 . 7 LYS CA C 56.500 . . 36 . 7 LYS CB C 80.680 . . 37 . 7 LYS N N 121.700 . . 38 . 7 LYS H H 8.300 . . 39 . 9 ASN CA C 53.300 . . 40 . 9 ASN HA H 4.690 . . 41 . 9 ASN CB C 86.580 . . 42 . 9 ASN HB2 H 2.820 . . 43 . 9 ASN HB3 H 2.820 . . 44 . 9 ASN ND2 N 112.600 . . 45 . 10 GLU CA C 56.800 . . 46 . 10 GLU HA H 4.290 . . 47 . 10 GLU CB C 77.980 . . 48 . 10 GLU HB2 H 2.080 . . 49 . 10 GLU HB3 H 1.950 . . 50 . 10 GLU N N 121.200 . . 51 . 10 GLU H H 8.430 . . 52 . 11 LEU CA C 55.400 . . 53 . 11 LEU HA H 4.340 . . 54 . 11 LEU CB C 90.280 . . 55 . 11 LEU HB2 H 1.690 . . 56 . 11 LEU HB3 H 1.590 . . 57 . 11 LEU CG C 74.780 . . 58 . 11 LEU HG H 1.630 . . 59 . 11 LEU CD1 C 72.880 . . 60 . 11 LEU HD1 H 0.890 . . 61 . 11 LEU CD2 C 71.180 . . 62 . 11 LEU HD2 H 0.840 . . 63 . 11 LEU N N 121.900 . . 64 . 11 LEU H H 8.250 . . 65 . 12 GLY CA C 92.980 . . 66 . 12 GLY HA2 H 3.910 . . 67 . 12 GLY HA3 H 3.910 . . 68 . 12 GLY N N 108.500 . . 69 . 12 GLY H H 8.240 . . 70 . 13 LEU CA C 53.000 . . 71 . 13 LEU HA H 4.580 . . 72 . 13 LEU CB C 89.180 . . 73 . 13 LEU HB2 H 1.530 . . 74 . 13 LEU HB3 H 1.450 . . 75 . 13 LEU CG C 75.280 . . 76 . 13 LEU HG H 1.620 . . 77 . 13 LEU CD1 C 70.580 . . 78 . 13 LEU HD1 H 0.830 . . 79 . 13 LEU CD2 C 73.480 . . 80 . 13 LEU HD2 H 0.700 . . 81 . 13 LEU N N 122.100 . . 82 . 13 LEU H H 8.030 . . 83 . 14 PRO CA C 63.000 . . 84 . 14 PRO HA H 4.520 . . 85 . 14 PRO CB C 80.180 . . 86 . 14 PRO HB2 H 2.330 . . 87 . 14 PRO HB3 H 1.910 . . 88 . 14 PRO CG C 75.180 . . 89 . 14 PRO HG2 H 1.970 . . 90 . 14 PRO HG3 H 1.970 . . 91 . 14 PRO CD C 98.180 . . 92 . 14 PRO HD2 H 3.820 . . 93 . 14 PRO HD3 H 3.550 . . 94 . 15 LYS CA C 55.800 . . 95 . 15 LYS HA H 5.040 . . 96 . 15 LYS CB C 82.680 . . 97 . 15 LYS HB2 H 1.910 . . 98 . 15 LYS HB3 H 1.630 . . 99 . 15 LYS CG C 73.880 . . 100 . 15 LYS HG2 H 1.700 . . 101 . 15 LYS HG3 H 1.360 . . 102 . 15 LYS CD C 77.480 . . 103 . 15 LYS HD2 H 1.660 . . 104 . 15 LYS HD3 H 1.660 . . 105 . 15 LYS CE C 89.580 . . 106 . 15 LYS HE2 H 2.990 . . 107 . 15 LYS HE3 H 2.990 . . 108 . 15 LYS N N 118.600 . . 109 . 15 LYS H H 8.300 . . 110 . 16 MET CA C 52.900 . . 111 . 16 MET HA H 5.210 . . 112 . 16 MET CB C 83.380 . . 113 . 16 MET HB2 H 1.880 . . 114 . 16 MET HB3 H 1.720 . . 115 . 16 MET CG C 81.180 . . 116 . 16 MET HG2 H 2.750 . . 117 . 16 MET HG3 H 2.470 . . 118 . 16 MET CE C 66.680 . . 119 . 16 MET HE H 2.090 . . 120 . 16 MET N N 119.000 . . 121 . 16 MET H H 9.080 . . 122 . 17 GLU CA C 54.000 . . 123 . 17 GLU HA H 5.100 . . 124 . 17 GLU CB C 81.480 . . 125 . 17 GLU HB2 H 2.010 . . 126 . 17 GLU HB3 H 1.860 . . 127 . 17 GLU CG C 84.480 . . 128 . 17 GLU HG2 H 2.040 . . 129 . 17 GLU HG3 H 2.000 . . 130 . 17 GLU N N 122.800 . . 131 . 17 GLU H H 9.540 . . 132 . 18 VAL CA C 63.200 . . 133 . 18 VAL HA H 3.970 . . 134 . 18 VAL CB C 79.980 . . 135 . 18 VAL HB H 2.200 . . 136 . 18 VAL CG2 C 71.180 . . 137 . 18 VAL HG2 H 0.540 . . 138 . 18 VAL CG1 C 71.980 . . 139 . 18 VAL HG1 H 0.840 . . 140 . 18 VAL N N 126.100 . . 141 . 18 VAL H H 8.920 . . 142 . 19 PHE CA C 56.700 . . 143 . 19 PHE HA H 5.060 . . 144 . 19 PHE CB C 88.680 . . 145 . 19 PHE HB2 H 3.200 . . 146 . 19 PHE HB3 H 2.560 . . 147 . 19 PHE CD1 C 83.920 . . 148 . 19 PHE HD1 H 6.910 . . 149 . 19 PHE CE1 C 83.720 . . 150 . 19 PHE HE1 H 7.200 . . 151 . 19 PHE HZ H 7.320 . . 152 . 19 PHE CE2 C 83.720 . . 153 . 19 PHE HE2 H 7.200 . . 154 . 19 PHE CD2 C 83.920 . . 155 . 19 PHE HD2 H 6.910 . . 156 . 19 PHE N N 126.800 . . 157 . 19 PHE H H 8.800 . . 158 . 20 GLN CA C 54.500 . . 159 . 20 GLN HA H 4.410 . . 160 . 20 GLN CB C 79.680 . . 161 . 20 GLN HB2 H 1.590 . . 162 . 20 GLN HB3 H 1.500 . . 163 . 20 GLN CG C 80.980 . . 164 . 20 GLN HG2 H 2.310 . . 165 . 20 GLN HG3 H 2.210 . . 166 . 20 GLN N N 123.300 . . 167 . 20 GLN H H 7.200 . . 168 . 20 GLN NE2 N 109.900 . . 169 . 21 GLU CA C 56.100 . . 170 . 21 GLU HA H 3.920 . . 171 . 21 GLU CB C 77.580 . . 172 . 21 GLU HB2 H 2.000 . . 173 . 21 GLU HB3 H 2.000 . . 174 . 21 GLU CG C 82.880 . . 175 . 21 GLU HG2 H 2.150 . . 176 . 21 GLU HG3 H 2.150 . . 177 . 21 GLU N N 120.600 . . 178 . 21 GLU H H 8.710 . . 179 . 22 TYR CA C 58.500 . . 180 . 22 TYR HA H 4.670 . . 181 . 22 TYR CB C 89.580 . . 182 . 22 TYR HB2 H 3.090 . . 183 . 22 TYR HB3 H 2.830 . . 184 . 22 TYR HD1 H 7.090 . . 185 . 22 TYR HE1 H 7.260 . . 186 . 22 TYR HE2 H 7.260 . . 187 . 22 TYR HD2 H 7.090 . . 188 . 22 TYR N N 119.000 . . 189 . 22 TYR H H 8.500 . . 190 . 23 TYR CA C 54.500 . . 191 . 23 TYR HA H 4.720 . . 192 . 23 TYR CB C 85.180 . . 193 . 23 TYR HB2 H 3.220 . . 194 . 23 TYR HB3 H 2.790 . . 195 . 23 TYR CD1 C 84.820 . . 196 . 23 TYR HD1 H 6.980 . . 197 . 23 TYR CE1 C 70.120 . . 198 . 23 TYR HE1 H 6.750 . . 199 . 23 TYR CE2 C 70.120 . . 200 . 23 TYR HE2 H 6.750 . . 201 . 23 TYR CD2 C 84.820 . . 202 . 23 TYR HD2 H 6.980 . . 203 . 23 TYR N N 126.100 . . 204 . 23 TYR H H 8.800 . . 205 . 24 GLY CA C 92.180 . . 206 . 24 GLY HA2 H 2.410 . . 207 . 24 GLY HA3 H 2.410 . . 208 . 24 GLY N N 102.500 . . 209 . 24 GLY H H 4.400 . . 210 . 25 ILE CA C 57.000 . . 211 . 25 ILE HA H 4.260 . . 212 . 25 ILE CB C 87.680 . . 213 . 25 ILE HB H 1.680 . . 214 . 25 ILE CG1 C 74.380 . . 215 . 25 ILE HG12 H 1.270 . . 216 . 25 ILE HG13 H 0.990 . . 217 . 25 ILE CD1 C 59.780 . . 218 . 25 ILE HD1 H 0.790 . . 219 . 25 ILE CG2 C 64.480 . . 220 . 25 ILE HG2 H 0.900 . . 221 . 25 ILE N N 117.600 . . 222 . 25 ILE H H 6.450 . . 223 . 26 PRO CA C 62.400 . . 224 . 26 PRO HA H 5.140 . . 225 . 26 PRO CB C 81.080 . . 226 . 26 PRO HB2 H 2.620 . . 227 . 26 PRO HB3 H 2.400 . . 228 . 26 PRO CG C 72.580 . . 229 . 26 PRO HG2 H 2.210 . . 230 . 26 PRO HG3 H 2.210 . . 231 . 26 PRO CD C 98.280 . . 232 . 26 PRO HD2 H 3.870 . . 233 . 26 PRO HD3 H 3.670 . . 234 . 27 PRO CA C 61.300 . . 235 . 27 PRO HA H 4.700 . . 236 . 27 PRO CB C 78.080 . . 237 . 27 PRO HB2 H 2.300 . . 238 . 27 PRO HB3 H 1.910 . . 239 . 27 PRO CG C 74.680 . . 240 . 27 PRO HG2 H 2.130 . . 241 . 27 PRO HG3 H 2.040 . . 242 . 27 PRO CD C 98.080 . . 243 . 27 PRO HD2 H 3.800 . . 244 . 27 PRO HD3 H 3.800 . . 245 . 28 PRO CA C 59.900 . . 246 . 28 PRO HA H 2.370 . . 247 . 28 PRO CB C 77.680 . . 248 . 28 PRO HB2 H 1.420 . . 249 . 28 PRO HB3 H 1.290 . . 250 . 28 PRO CG C 75.380 . . 251 . 28 PRO HG2 H 2.110 . . 252 . 28 PRO HG3 H 2.110 . . 253 . 28 PRO CD C 97.580 . . 254 . 28 PRO HD2 H 4.120 . . 255 . 28 PRO HD3 H 3.680 . . 256 . 29 PRO CA C 62.500 . . 257 . 29 PRO HA H 4.030 . . 258 . 29 PRO CB C 79.380 . . 259 . 29 PRO HB2 H 2.010 . . 260 . 29 PRO HB3 H 1.150 . . 261 . 29 PRO CG C 75.280 . . 262 . 29 PRO HG2 H 1.600 . . 263 . 29 PRO HG3 H 1.390 . . 264 . 29 PRO CD C 96.780 . . 265 . 29 PRO HD2 H 2.220 . . 266 . 29 PRO HD3 H 1.680 . . 267 . 30 GLY CA C 94.480 . . 268 . 30 GLY HA2 H 3.650 . . 269 . 30 GLY HA3 H 3.650 . . 270 . 30 GLY N N 110.000 . . 271 . 30 GLY H H 8.290 . . 272 . 31 ALA CA C 52.800 . . 273 . 31 ALA HA H 3.960 . . 274 . 31 ALA CB C 66.080 . . 275 . 31 ALA HB H 0.910 . . 276 . 31 ALA N N 120.000 . . 277 . 31 ALA H H 7.720 . . 278 . 32 PHE CA C 56.900 . . 279 . 32 PHE HA H 4.000 . . 280 . 32 PHE CB C 84.380 . . 281 . 32 PHE HB2 H 2.070 . . 282 . 32 PHE HB3 H 1.270 . . 283 . 32 PHE CD1 C 82.620 . . 284 . 32 PHE HD1 H 6.130 . . 285 . 32 PHE CE1 C 82.620 . . 286 . 32 PHE HE1 H 6.910 . . 287 . 32 PHE CZ C 82.020 . . 288 . 32 PHE HZ H 6.910 . . 289 . 32 PHE CE2 C 82.620 . . 290 . 32 PHE HE2 H 6.910 . . 291 . 32 PHE CD2 C 82.620 . . 292 . 32 PHE HD2 H 6.130 . . 293 . 32 PHE N N 117.200 . . 294 . 32 PHE H H 7.450 . . 295 . 33 GLY CA C 92.680 . . 296 . 33 GLY HA2 H 4.270 . . 297 . 33 GLY HA3 H 3.880 . . 298 . 33 GLY N N 104.300 . . 299 . 33 GLY H H 6.600 . . 300 . 34 GLY CA C 92.880 . . 301 . 34 GLY HA2 H 4.330 . . 302 . 34 GLY HA3 H 3.950 . . 303 . 34 GLY N N 107.800 . . 304 . 34 GLY H H 8.570 . . 305 . 35 PHE CA C 56.200 . . 306 . 35 PHE HA H 5.810 . . 307 . 35 PHE CB C 88.780 . . 308 . 35 PHE HB2 H 3.900 . . 309 . 35 PHE HB3 H 3.160 . . 310 . 35 PHE CD1 C 84.220 . . 311 . 35 PHE HD1 H 7.180 . . 312 . 35 PHE CE1 C 70.420 . . 313 . 35 PHE HE1 H 7.030 . . 314 . 35 PHE CZ C 71.420 . . 315 . 35 PHE HZ H 7.800 . . 316 . 35 PHE CE2 C 70.420 . . 317 . 35 PHE HE2 H 7.030 . . 318 . 35 PHE CD2 C 84.220 . . 319 . 35 PHE HD2 H 7.180 . . 320 . 35 PHE N N 117.700 . . 321 . 35 PHE H H 7.940 . . 322 . 36 LEU CA C 52.600 . . 323 . 36 LEU HA H 4.570 . . 324 . 36 LEU CB C 93.180 . . 325 . 36 LEU HB2 H 1.950 . . 326 . 36 LEU HB3 H 0.930 . . 327 . 36 LEU CG C 73.880 . . 328 . 36 LEU HG H 1.380 . . 329 . 36 LEU CD1 C 73.880 . . 330 . 36 LEU HD1 H 0.700 . . 331 . 36 LEU CD2 C 71.980 . . 332 . 36 LEU HD2 H 0.830 . . 333 . 36 LEU N N 125.600 . . 334 . 36 LEU H H 9.070 . . 335 . 37 ARG CA C 57.000 . . 336 . 37 ARG HA H 4.590 . . 337 . 37 ARG CB C 78.280 . . 338 . 37 ARG HB2 H 1.870 . . 339 . 37 ARG HB3 H 1.870 . . 340 . 37 ARG CG C 76.580 . . 341 . 37 ARG HG2 H 1.890 . . 342 . 37 ARG HG3 H 1.580 . . 343 . 37 ARG CD C 91.280 . . 344 . 37 ARG HD2 H 3.340 . . 345 . 37 ARG HD3 H 3.340 . . 346 . 37 ARG N N 124.700 . . 347 . 37 ARG H H 8.430 . . 348 . 38 LEU CA C 53.800 . . 349 . 38 LEU HA H 4.510 . . 350 . 38 LEU CB C 92.980 . . 351 . 38 LEU HB2 H 1.840 . . 352 . 38 LEU HB3 H 1.490 . . 353 . 38 LEU CG C 73.080 . . 354 . 38 LEU HG H 2.030 . . 355 . 38 LEU CD1 C 70.180 . . 356 . 38 LEU HD1 H 0.360 . . 357 . 38 LEU CD2 C 72.980 . . 358 . 38 LEU HD2 H 0.480 . . 359 . 38 LEU N N 125.200 . . 360 . 38 LEU H H 9.330 . . 361 . 39 ASN CA C 97.680 . . 362 . 39 ASN HA H 5.260 . . 363 . 39 ASN CB C 87.580 . . 364 . 39 ASN HB2 H 2.810 . . 365 . 39 ASN HB3 H 2.570 . . 366 . 39 ASN N N 121.000 . . 367 . 39 ASN H H 8.590 . . 368 . 39 ASN ND2 N 116.900 . . 369 . 40 PRO CA C 64.300 . . 370 . 40 PRO HA H 3.640 . . 371 . 40 PRO CB C 79.080 . . 372 . 40 PRO HB2 H 2.130 . . 373 . 40 PRO HB3 H 1.920 . . 374 . 40 PRO CG C 76.180 . . 375 . 40 PRO HG2 H 2.320 . . 376 . 40 PRO HG3 H 1.630 . . 377 . 40 PRO CD C 98.380 . . 378 . 40 PRO HD2 H 3.740 . . 379 . 40 PRO HD3 H 3.630 . . 380 . 41 GLY CA C 92.580 . . 381 . 41 GLY HA2 H 4.480 . . 382 . 41 GLY HA3 H 3.690 . . 383 . 41 GLY N N 113.600 . . 384 . 41 GLY H H 8.790 . . 385 . 42 ASP CA C 55.600 . . 386 . 42 ASP HA H 4.420 . . 387 . 42 ASP CB C 88.880 . . 388 . 42 ASP HB2 H 2.680 . . 389 . 42 ASP HB3 H 2.680 . . 390 . 42 ASP N N 122.200 . . 391 . 42 ASP H H 8.140 . . 392 . 43 ILE CA C 58.700 . . 393 . 43 ILE HA H 4.780 . . 394 . 43 ILE CB C 84.880 . . 395 . 43 ILE HB H 1.720 . . 396 . 43 ILE CG1 C 74.780 . . 397 . 43 ILE HG12 H 1.220 . . 398 . 43 ILE HG13 H 1.030 . . 399 . 43 ILE CD1 C 58.880 . . 400 . 43 ILE HD1 H 0.300 . . 401 . 43 ILE CG2 C 65.480 . . 402 . 43 ILE HG2 H 0.570 . . 403 . 43 ILE N N 120.600 . . 404 . 43 ILE H H 8.500 . . 405 . 44 VAL CA C 59.600 . . 406 . 44 VAL HA H 4.880 . . 407 . 44 VAL CB C 83.080 . . 408 . 44 VAL HB H 1.520 . . 409 . 44 VAL CG2 C 68.880 . . 410 . 44 VAL HG2 H 0.550 . . 411 . 44 VAL CG1 C 69.380 . . 412 . 44 VAL HG1 H 0.410 . . 413 . 44 VAL N N 128.400 . . 414 . 44 VAL H H 9.360 . . 415 . 45 GLU CA C 54.000 . . 416 . 45 GLU HA H 4.820 . . 417 . 45 GLU CB C 79.380 . . 418 . 45 GLU HB2 H 1.950 . . 419 . 45 GLU HB3 H 1.840 . . 420 . 45 GLU CG C 84.480 . . 421 . 45 GLU HG2 H 2.110 . . 422 . 45 GLU HG3 H 2.110 . . 423 . 45 GLU N N 125.800 . . 424 . 45 GLU H H 8.980 . . 425 . 46 LEU CA C 55.600 . . 426 . 46 LEU HA H 4.460 . . 427 . 46 LEU CB C 90.280 . . 428 . 46 LEU HB2 H 1.640 . . 429 . 46 LEU HB3 H 1.120 . . 430 . 46 LEU CG C 73.880 . . 431 . 46 LEU HG H 1.600 . . 432 . 46 LEU CD1 C 72.180 . . 433 . 46 LEU HD1 H 0.830 . . 434 . 46 LEU CD2 C 73.280 . . 435 . 46 LEU HD2 H 0.470 . . 436 . 46 LEU N N 125.100 . . 437 . 46 LEU H H 8.640 . . 438 . 47 THR CA C 62.700 . . 439 . 47 THR HA H 4.300 . . 440 . 47 THR CB C 68.300 . . 441 . 47 THR HB H 4.020 . . 442 . 47 THR CG2 C 70.780 . . 443 . 47 THR HG2 H 0.980 . . 444 . 47 THR N N 113.900 . . 445 . 47 THR H H 9.000 . . 446 . 48 LYS CA C 57.100 . . 447 . 48 LYS HA H 4.280 . . 448 . 48 LYS CB C 82.980 . . 449 . 48 LYS HB2 H 1.800 . . 450 . 48 LYS HB3 H 1.580 . . 451 . 48 LYS CG C 77.380 . . 452 . 48 LYS HG2 H 1.830 . . 453 . 48 LYS HG3 H 1.650 . . 454 . 48 LYS CD C 73.080 . . 455 . 48 LYS HD2 H 1.360 . . 456 . 48 LYS HD3 H 1.360 . . 457 . 48 LYS CE C 89.980 . . 458 . 48 LYS HE2 H 3.110 . . 459 . 48 LYS HE3 H 3.110 . . 460 . 48 LYS N N 122.200 . . 461 . 48 LYS H H 7.500 . . 462 . 49 ALA CA C 51.600 . . 463 . 49 ALA HA H 4.060 . . 464 . 49 ALA CB C 67.280 . . 465 . 49 ALA HB H 0.260 . . 466 . 49 ALA N N 127.700 . . 467 . 49 ALA H H 8.520 . . 468 . 50 GLU CA C 55.800 . . 469 . 50 GLU HA H 4.400 . . 470 . 50 GLU CB C 78.280 . . 471 . 50 GLU HB2 H 2.020 . . 472 . 50 GLU HB3 H 1.720 . . 473 . 50 GLU CG C 84.180 . . 474 . 50 GLU HG2 H 2.250 . . 475 . 50 GLU HG3 H 2.250 . . 476 . 50 GLU N N 121.500 . . 477 . 50 GLU H H 8.350 . . 478 . 51 ALA CA C 54.500 . . 479 . 51 ALA HA H 4.290 . . 480 . 51 ALA CB C 66.780 . . 481 . 51 ALA HB H 1.400 . . 482 . 51 ALA N N 126.400 . . 483 . 51 ALA H H 8.740 . . 484 . 52 GLU CA C 57.100 . . 485 . 52 GLU HA H 4.260 . . 486 . 52 GLU CB C 77.080 . . 487 . 52 GLU HB2 H 2.110 . . 488 . 52 GLU HB3 H 2.030 . . 489 . 52 GLU CG C 84.180 . . 490 . 52 GLU HG2 H 2.180 . . 491 . 52 GLU HG3 H 2.180 . . 492 . 52 GLU N N 115.000 . . 493 . 52 GLU H H 8.800 . . 494 . 53 HIS CA C 55.400 . . 495 . 53 HIS HA H 4.940 . . 496 . 53 HIS CB C 80.780 . . 497 . 53 HIS HB2 H 3.530 . . 498 . 53 HIS HB3 H 3.530 . . 499 . 53 HIS CD2 C 70.820 . . 500 . 53 HIS HD2 H 7.150 . . 501 . 53 HIS CE1 C 90.720 . . 502 . 53 HIS HE1 H 7.920 . . 503 . 53 HIS N N 118.600 . . 504 . 53 HIS H H 7.980 . . 505 . 54 ASN CA C 53.700 . . 506 . 54 ASN HA H 4.630 . . 507 . 54 ASN CB C 86.480 . . 508 . 54 ASN HB2 H 2.620 . . 509 . 54 ASN HB3 H 2.620 . . 510 . 54 ASN ND2 N 112.300 . . 511 . 55 TRP CA C 56.400 . . 512 . 55 TRP HA H 4.690 . . 513 . 55 TRP CB C 78.780 . . 514 . 55 TRP HB2 H 3.030 . . 515 . 55 TRP HB3 H 2.560 . . 516 . 55 TRP CD1 C 79.120 . . 517 . 55 TRP HD1 H 7.200 . . 518 . 55 TRP CZ2 C 66.620 . . 519 . 55 TRP HZ2 H 7.270 . . 520 . 55 TRP CH2 C 77.320 . . 521 . 55 TRP HH2 H 7.100 . . 522 . 55 TRP CZ3 C 73.220 . . 523 . 55 TRP HZ3 H 7.040 . . 524 . 55 TRP CE3 C 71.420 . . 525 . 55 TRP HE3 H 7.220 . . 526 . 55 TRP N N 120.900 . . 527 . 55 TRP H H 7.610 . . 528 . 55 TRP NE1 N 128.700 . . 529 . 56 TRP CA C 53.000 . . 530 . 56 TRP HA H 5.230 . . 531 . 56 TRP CB C 82.080 . . 532 . 56 TRP HB2 H 2.830 . . 533 . 56 TRP HB3 H 2.070 . . 534 . 56 TRP CD1 C 76.020 . . 535 . 56 TRP HD1 H 7.300 . . 536 . 56 TRP CZ2 C 66.720 . . 537 . 56 TRP HZ2 H 7.410 . . 538 . 56 TRP CH2 C 76.620 . . 539 . 56 TRP HH2 H 7.170 . . 540 . 56 TRP CZ3 C 72.620 . . 541 . 56 TRP HZ3 H 7.230 . . 542 . 56 TRP CE3 C 74.720 . . 543 . 56 TRP HE3 H 6.960 . . 544 . 56 TRP N N 123.800 . . 545 . 56 TRP H H 8.650 . . 546 . 56 TRP NE1 N 127.600 . . 547 . 57 GLU CA C 52.800 . . 548 . 57 GLU HA H 4.330 . . 549 . 57 GLU CB C 79.980 . . 550 . 57 GLU HB2 H 1.220 . . 551 . 57 GLU HB3 H -0.790 . . 552 . 57 GLU CG C 84.580 . . 553 . 57 GLU HG2 H 1.540 . . 554 . 57 GLU HG3 H 0.580 . . 555 . 57 GLU N N 121.300 . . 556 . 57 GLU H H 8.460 . . 557 . 58 GLY CA C 93.880 . . 558 . 58 GLY HA2 H 4.890 . . 559 . 58 GLY HA3 H 3.790 . . 560 . 58 GLY N N 111.900 . . 561 . 58 GLY H H 8.670 . . 562 . 59 ARG CA C 52.900 . . 563 . 59 ARG HA H 5.390 . . 564 . 59 ARG CB C 82.180 . . 565 . 59 ARG HB2 H 1.870 . . 566 . 59 ARG HB3 H 1.510 . . 567 . 59 ARG CG C 75.280 . . 568 . 59 ARG HG2 H 1.270 . . 569 . 59 ARG HG3 H 1.030 . . 570 . 59 ARG CD C 90.580 . . 571 . 59 ARG HD2 H 3.240 . . 572 . 59 ARG HD3 H 3.060 . . 573 . 59 ARG N N 118.300 . . 574 . 59 ARG H H 9.050 . . 575 . 60 ASN CA C 53.200 . . 576 . 60 ASN HA H 4.620 . . 577 . 60 ASN CB C 86.680 . . 578 . 60 ASN HB2 H 3.460 . . 579 . 60 ASN HB3 H 2.430 . . 580 . 60 ASN N N 125.400 . . 581 . 60 ASN H H 9.110 . . 582 . 60 ASN ND2 N 112.600 . . 583 . 61 THR CA C 64.500 . . 584 . 61 THR HA H 4.090 . . 585 . 61 THR CB C 68.900 . . 586 . 61 THR HB H 4.350 . . 587 . 61 THR CG2 C 69.680 . . 588 . 61 THR HG2 H 1.250 . . 589 . 61 THR N N 118.800 . . 590 . 61 THR H H 9.050 . . 591 . 62 ALA CA C 54.100 . . 592 . 62 ALA HA H 4.420 . . 593 . 62 ALA CB C 67.180 . . 594 . 62 ALA HB H 1.540 . . 595 . 62 ALA N N 123.700 . . 596 . 62 ALA H H 8.760 . . 597 . 63 THR CA C 60.900 . . 598 . 63 THR HA H 4.390 . . 599 . 63 THR CB C 71.200 . . 600 . 63 THR HB H 4.340 . . 601 . 63 THR CG2 C 68.980 . . 602 . 63 THR HG2 H 1.110 . . 603 . 63 THR N N 104.400 . . 604 . 63 THR H H 7.000 . . 605 . 64 ASN CA C 55.100 . . 606 . 64 ASN HA H 4.220 . . 607 . 64 ASN CB C 85.680 . . 608 . 64 ASN HB2 H 3.180 . . 609 . 64 ASN HB3 H 2.870 . . 610 . 64 ASN N N 117.400 . . 611 . 64 ASN H H 8.770 . . 612 . 64 ASN ND2 N 112.300 . . 613 . 65 GLU CA C 56.300 . . 614 . 65 GLU HA H 4.400 . . 615 . 65 GLU CB C 79.380 . . 616 . 65 GLU HB2 H 2.010 . . 617 . 65 GLU HB3 H 1.820 . . 618 . 65 GLU CG C 84.480 . . 619 . 65 GLU HG2 H 2.250 . . 620 . 65 GLU HG3 H 2.250 . . 621 . 65 GLU N N 118.600 . . 622 . 65 GLU H H 7.490 . . 623 . 66 VAL CA C 59.800 . . 624 . 66 VAL HA H 5.400 . . 625 . 66 VAL CB C 83.080 . . 626 . 66 VAL HB H 1.830 . . 627 . 66 VAL CG2 C 68.480 . . 628 . 66 VAL HG2 H 0.760 . . 629 . 66 VAL CG1 C 68.680 . . 630 . 66 VAL HG1 H 0.840 . . 631 . 66 VAL N N 118.600 . . 632 . 66 VAL H H 8.350 . . 633 . 67 GLY CA C 93.480 . . 634 . 67 GLY HA2 H 4.240 . . 635 . 67 GLY HA3 H 4.070 . . 636 . 67 GLY N N 112.000 . . 637 . 67 GLY H H 8.580 . . 638 . 68 TRP CA C 57.100 . . 639 . 68 TRP HA H 5.870 . . 640 . 68 TRP CB C 79.380 . . 641 . 68 TRP HB2 H 3.240 . . 642 . 68 TRP HB3 H 3.000 . . 643 . 68 TRP CD1 C 78.920 . . 644 . 68 TRP HD1 H 7.530 . . 645 . 68 TRP CZ2 C 66.720 . . 646 . 68 TRP HZ2 H 7.350 . . 647 . 68 TRP CH2 C 76.720 . . 648 . 68 TRP HH2 H 7.020 . . 649 . 68 TRP CZ3 C 73.220 . . 650 . 68 TRP HZ3 H 7.090 . . 651 . 68 TRP CE3 C 72.920 . . 652 . 68 TRP HE3 H 7.360 . . 653 . 68 TRP N N 120.000 . . 654 . 68 TRP H H 8.980 . . 655 . 68 TRP NE1 N 129.500 . . 656 . 69 PHE CA C 55.400 . . 657 . 69 PHE HA H 5.290 . . 658 . 69 PHE CB C 86.580 . . 659 . 69 PHE HB2 H 3.240 . . 660 . 69 PHE HB3 H 3.000 . . 661 . 69 PHE CD1 C 86.820 . . 662 . 69 PHE HD1 H 7.030 . . 663 . 69 PHE CE1 C 84.120 . . 664 . 69 PHE HE1 H 7.290 . . 665 . 69 PHE CZ C 80.400 . . 666 . 69 PHE HZ H 7.000 . . 667 . 69 PHE CE2 C 84.120 . . 668 . 69 PHE HE2 H 7.290 . . 669 . 69 PHE CD2 C 86.820 . . 670 . 69 PHE HD2 H 7.030 . . 671 . 69 PHE N N 117.100 . . 672 . 69 PHE H H 9.450 . . 673 . 70 PRO CA C 61.100 . . 674 . 70 PRO HA H 3.680 . . 675 . 70 PRO CB C 78.280 . . 676 . 70 PRO HB2 H 1.500 . . 677 . 70 PRO HB3 H 1.250 . . 678 . 70 PRO CG C 75.080 . . 679 . 70 PRO HG2 H 1.230 . . 680 . 70 PRO HG3 H 0.880 . . 681 . 70 PRO CD C 96.880 . . 682 . 70 PRO HD2 H 2.440 . . 683 . 70 PRO HD3 H 2.360 . . 684 . 71 CYS CA C 59.200 . . 685 . 71 CYS HA H 3.370 . . 686 . 71 CYS CB C 72.180 . . 687 . 71 CYS HB2 H 0.890 . . 688 . 71 CYS HB3 H 0.630 . . 689 . 71 CYS N N 121.400 . . 690 . 71 CYS H H 7.560 . . 691 . 72 ASN CA C 53.100 . . 692 . 72 ASN HA H 4.520 . . 693 . 72 ASN CB C 84.680 . . 694 . 72 ASN HB2 H 3.170 . . 695 . 72 ASN HB3 H 2.660 . . 696 . 72 ASN N N 116.100 . . 697 . 72 ASN H H 7.490 . . 698 . 72 ASN ND2 N 109.200 . . 699 . 73 ARG CA C 55.600 . . 700 . 73 ARG HA H 3.950 . . 701 . 73 ARG CB C 78.280 . . 702 . 73 ARG HB2 H 2.540 . . 703 . 73 ARG HB3 H 1.460 . . 704 . 73 ARG CG C 76.180 . . 705 . 73 ARG HG2 H 1.710 . . 706 . 73 ARG HG3 H 1.380 . . 707 . 73 ARG CD C 90.080 . . 708 . 73 ARG HD2 H 2.940 . . 709 . 73 ARG HD3 H 2.780 . . 710 . 73 ARG N N 114.400 . . 711 . 73 ARG H H 7.200 . . 712 . 74 VAL CA C 58.000 . . 713 . 74 VAL HA H 5.340 . . 714 . 74 VAL CB C 83.580 . . 715 . 74 VAL HB H 2.080 . . 716 . 74 VAL CG2 C 67.480 . . 717 . 74 VAL HG2 H 1.170 . . 718 . 74 VAL CG1 C 69.780 . . 719 . 74 VAL HG1 H 0.570 . . 720 . 74 VAL N N 107.400 . . 721 . 74 VAL H H 7.370 . . 722 . 75 HIS CA C 52.900 . . 723 . 75 HIS HA H 5.390 . . 724 . 75 HIS CB C 79.180 . . 725 . 75 HIS HB2 H 3.270 . . 726 . 75 HIS HB3 H 3.180 . . 727 . 75 HIS CD2 C 72.020 . . 728 . 75 HIS HD2 H 7.110 . . 729 . 75 HIS CE1 C 89.620 . . 730 . 75 HIS HE1 H 7.820 . . 731 . 75 HIS N N 117.000 . . 732 . 75 HIS H H 9.000 . . 733 . 76 PRO CA C 64.900 . . 734 . 76 PRO HA H 4.950 . . 735 . 76 PRO CB C 79.880 . . 736 . 76 PRO HB2 H 2.400 . . 737 . 76 PRO HB3 H 1.830 . . 738 . 76 PRO CG C 76.280 . . 739 . 76 PRO HG2 H 2.220 . . 740 . 76 PRO HG3 H 1.950 . . 741 . 76 PRO CD C 98.580 . . 742 . 76 PRO HD2 H 4.050 . . 743 . 76 PRO HD3 H 3.660 . . 744 . 77 TYR CA C 56.700 . . 745 . 77 TYR HA H 4.830 . . 746 . 77 TYR CB C 86.780 . . 747 . 77 TYR HB2 H 2.810 . . 748 . 77 TYR HB3 H 2.720 . . 749 . 77 TYR CD1 C 84.920 . . 750 . 77 TYR HD1 H 7.020 . . 751 . 77 TYR CE1 C 70.720 . . 752 . 77 TYR HE1 H 6.740 . . 753 . 77 TYR CE2 C 70.720 . . 754 . 77 TYR HE2 H 6.740 . . 755 . 77 TYR CD2 C 84.920 . . 756 . 77 TYR HD2 H 7.020 . . 757 . 77 TYR N N 124.300 . . 758 . 77 TYR H H 8.560 . . 759 . 78 VAL CA C 61.900 . . 760 . 78 VAL HA H 4.030 . . 761 . 78 VAL CB C 80.580 . . 762 . 78 VAL HB H 1.940 . . 763 . 78 VAL CG2 C 68.880 . . 764 . 78 VAL HG2 H 0.790 . . 765 . 78 VAL CG1 C 67.880 . . 766 . 78 VAL HG1 H 0.730 . . 767 . 78 VAL N N 127.200 . . 768 . 78 VAL H H 8.150 . . 769 . 79 HIS CA C 57.200 . . 770 . 79 HIS HA H 4.240 . . 771 . 79 HIS CB C 78.580 . . 772 . 79 HIS HB2 H 2.940 . . 773 . 79 HIS HB3 H 2.830 . . 774 . 79 HIS CD2 C 72.820 . . 775 . 79 HIS HD2 H 6.810 . . 776 . 79 HIS CE1 C 89.520 . . 777 . 79 HIS HE1 H 8.000 . . 778 . 79 HIS N N 127.600 . . 779 . 79 HIS H H 7.370 . . stop_ save_