data_34420 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SH3-subunit of chicken alpha spectrin solved by NMR ; _BMRB_accession_number 34420 _BMRB_flat_file_name bmr34420.str _Entry_type original _Submission_date 2019-07-25 _Accession_date 2019-07-25 _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 Grohe K. . . 2 Hebrank C. . . 3 Linser R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 326 "13C chemical shifts" 191 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-06 original BMRB . stop_ _Original_release_date 2020-07-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A comparative study of novel experimental approaches for the elucidation of directional protein motion ; _Citation_status 'in preparation' _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 Grohe K. . . 2 Hebrank C. . . 3 Patel S. . . 4 Gomez S. M. . 5 Rovo P. . . 6 Voegeli B. . . 7 Shaefer L. . . 8 Linser R. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'SH3-subunit of chicken alpha spectrin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7229.244 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLU 4 THR 5 GLY 6 LYS 7 GLU 8 LEU 9 VAL 10 LEU 11 ALA 12 LEU 13 TYR 14 ASP 15 TYR 16 GLN 17 GLU 18 LYS 19 SER 20 PRO 21 ARG 22 GLU 23 VAL 24 THR 25 MET 26 LYS 27 LYS 28 GLY 29 ASP 30 ILE 31 LEU 32 THR 33 LEU 34 LEU 35 ASN 36 SER 37 THR 38 ASN 39 LYS 40 ASP 41 TRP 42 TRP 43 LYS 44 VAL 45 GLU 46 VAL 47 ASN 48 ASP 49 ARG 50 GLN 51 GLY 52 PHE 53 VAL 54 PRO 55 ALA 56 ALA 57 TYR 58 VAL 59 LYS 60 LYS 61 LEU 62 ASP 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 $entity_1 Pig 9823 Eukaryota Metazoa Sus scrofa 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '12 mg/L 15N, 13C SH3-domain of chicken alpha spectrin, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 12 mg/L '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.7 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.98.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance 3' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '3M (citric acid)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNHA' '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 $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 MET HA H 4.06 . . 2 1 1 MET HB2 H 2.04 . . 3 1 1 MET HG2 H 2.35 . . 4 1 1 MET HG3 H 2.47 . . 5 1 1 MET CA C 54 . . 6 1 1 MET CB C 31.64 . . 7 1 1 MET CG C 29.82 . . 8 2 2 ASP H H 8.8 . . 9 2 2 ASP HA H 4.69 . . 10 2 2 ASP HB2 H 2.69 . . 11 2 2 ASP HB3 H 2.74 . . 12 2 2 ASP CA C 53.05 . . 13 2 2 ASP CB C 38.93 . . 14 2 2 ASP N N 123.2 . . 15 3 3 GLU H H 8.58 . . 16 3 3 GLU HA H 4.36 . . 17 3 3 GLU HB2 H 1.88 . . 18 3 3 GLU HB3 H 2.09 . . 19 3 3 GLU HG2 H 2.36 . . 20 3 3 GLU HG3 H 2.37 . . 21 3 3 GLU CA C 55.02 . . 22 3 3 GLU CB C 27.86 . . 23 3 3 GLU CG C 32.37 . . 24 3 3 GLU N N 122 . . 25 4 4 THR H H 8.13 . . 26 4 4 THR HA H 4.2 . . 27 4 4 THR HB H 4.18 . . 28 4 4 THR HG2 H 1.14 . . 29 4 4 THR CA C 61.52 . . 30 4 4 THR CB C 68.65 . . 31 4 4 THR CG2 C 20.71 . . 32 4 4 THR N N 114.3 . . 33 5 5 GLY H H 8.36 . . 34 5 5 GLY HA2 H 3.89 . . 35 5 5 GLY HA3 H 3.892 . . 36 5 5 GLY CA C 44.25 . . 37 5 5 GLY N N 111.5 . . 38 6 6 LYS H H 7.94 . . 39 6 6 LYS HA H 4.3 . . 40 6 6 LYS HB2 H 1.67 . . 41 6 6 LYS HB3 H 1.73 . . 42 6 6 LYS HG2 H 1.29 . . 43 6 6 LYS HG3 H 1.3 . . 44 6 6 LYS HD2 H 1.56 . . 45 6 6 LYS HD3 H 1.6 . . 46 6 6 LYS HE2 H 2.91 . . 47 6 6 LYS HE3 H 2.909 . . 48 6 6 LYS CA C 54.94 . . 49 6 6 LYS CB C 32.73 . . 50 6 6 LYS CG C 23.68 . . 51 6 6 LYS CD C 27.84 . . 52 6 6 LYS N N 120 . . 53 7 7 GLU H H 8.6 . . 54 7 7 GLU HA H 4.44 . . 55 7 7 GLU HB2 H 1.94 . . 56 7 7 GLU HB3 H 1.959 . . 57 7 7 GLU HG2 H 2.29 . . 58 7 7 GLU HG3 H 2.39 . . 59 7 7 GLU CA C 54.47 . . 60 7 7 GLU CB C 29.12 . . 61 7 7 GLU CG C 32.69 . . 62 7 7 GLU N N 122.9 . . 63 8 8 LEU H H 8.29 . . 64 8 8 LEU HA H 5.33 . . 65 8 8 LEU HB2 H 1.27 . . 66 8 8 LEU HB3 H 1.59 . . 67 8 8 LEU HG H 1.26 . . 68 8 8 LEU HD1 H 0.72 . . 69 8 8 LEU CA C 52.33 . . 70 8 8 LEU CB C 44.05 . . 71 8 8 LEU CG C 24.31 . . 72 8 8 LEU CD1 C 22.17 . . 73 8 8 LEU N N 123 . . 74 9 9 VAL H H 9.1 . . 75 9 9 VAL HA H 5.14 . . 76 9 9 VAL HB H 1.93 . . 77 9 9 VAL HG1 H 0.96 . . 78 9 9 VAL CA C 56.92 . . 79 9 9 VAL CB C 35.05 . . 80 9 9 VAL CG1 C 19.43 . . 81 9 9 VAL CG2 C 22.99 . . 82 9 9 VAL N N 111.9 . . 83 10 10 LEU H H 8.93 . . 84 10 10 LEU HA H 5.05 . . 85 10 10 LEU HB2 H 1.3 . . 86 10 10 LEU HB3 H 1.64 . . 87 10 10 LEU HD1 H 0.78 . . 88 10 10 LEU CA C 51.43 . . 89 10 10 LEU CB C 45.7 . . 90 10 10 LEU CG C 25.57 . . 91 10 10 LEU CD1 C 23.01 . . 92 10 10 LEU CD2 C 23.96 . . 93 10 10 LEU N N 123.3 . . 94 11 11 ALA H H 9.02 . . 95 11 11 ALA HA H 4.53 . . 96 11 11 ALA HB H 1.58 . . 97 11 11 ALA CA C 51.48 . . 98 11 11 ALA CB C 18.46 . . 99 11 11 ALA N N 126.9 . . 100 12 12 LEU H H 9.17 . . 101 12 12 LEU HA H 3.82 . . 102 12 12 LEU HB2 H 0.66 . . 103 12 12 LEU HB3 H 1.11 . . 104 12 12 LEU HD1 H 0.65 . . 105 12 12 LEU CA C 54.6 . . 106 12 12 LEU CB C 41.78 . . 107 12 12 LEU CG C 23.97 . . 108 12 12 LEU CD1 C 20.32 . . 109 12 12 LEU N N 127.6 . . 110 13 13 TYR H H 7.02 . . 111 13 13 TYR HA H 4.55 . . 112 13 13 TYR HB2 H 2 . . 113 13 13 TYR HB3 H 2.99 . . 114 13 13 TYR CA C 53.49 . . 115 13 13 TYR CB C 41.89 . . 116 13 13 TYR CD2 C 133.263 . . 117 13 13 TYR CE1 C 117.18 . . 118 13 13 TYR N N 111.6 . . 119 14 14 ASP H H 8.33 . . 120 14 14 ASP HA H 4.55 . . 121 14 14 ASP HB2 H 2.61 . . 122 14 14 ASP HB3 H 2.81 . . 123 14 14 ASP CA C 53.18 . . 124 14 14 ASP CB C 39.81 . . 125 14 14 ASP N N 117.7 . . 126 15 15 TYR H H 8.61 . . 127 15 15 TYR HA H 4.61 . . 128 15 15 TYR HB2 H 2.79 . . 129 15 15 TYR HB3 H 2.97 . . 130 15 15 TYR CA C 58.55 . . 131 15 15 TYR CB C 42.63 . . 132 15 15 TYR CE1 C 118.18 . . 133 15 15 TYR N N 120.3 . . 134 16 16 GLN H H 7.53 . . 135 16 16 GLN HA H 4.47 . . 136 16 16 GLN HB2 H 1.71 . . 137 16 16 GLN HB3 H 1.73 . . 138 16 16 GLN HG2 H 2.19 . . 139 16 16 GLN HG3 H 2.23 . . 140 16 16 GLN HE21 H 6.778 . . 141 16 16 GLN HE22 H 7.44 . . 142 16 16 GLN CA C 52.67 . . 143 16 16 GLN CB C 28.56 . . 144 16 16 GLN CG C 32.71 . . 145 16 16 GLN N N 127.3 . . 146 16 16 GLN NE2 N 112.36 . . 147 17 17 GLU H H 7.99 . . 148 17 17 GLU HA H 4.07 . . 149 17 17 GLU HB2 H 2.17 . . 150 17 17 GLU HG2 H 2.21 . . 151 17 17 GLU CA C 55.08 . . 152 17 17 GLU CB C 27.46 . . 153 17 17 GLU CG C 31.34 . . 154 17 17 GLU N N 123.2 . . 155 18 18 LYS H H 8.6 . . 156 18 18 LYS HA H 4.34 . . 157 18 18 LYS HB2 H 1.91 . . 158 18 18 LYS HB3 H 1.95 . . 159 18 18 LYS HG2 H 1.54 . . 160 18 18 LYS HG3 H 1.55 . . 161 18 18 LYS HD2 H 1.69 . . 162 18 18 LYS HD3 H 1.72 . . 163 18 18 LYS CA C 54.09 . . 164 18 18 LYS CB C 32.41 . . 165 18 18 LYS CG C 23.16 . . 166 18 18 LYS CD C 27.34 . . 167 18 18 LYS N N 120.7 . . 168 19 19 SER H H 7.64 . . 169 19 19 SER HA H 4.8 . . 170 19 19 SER HB2 H 3.62 . . 171 19 19 SER HB3 H 4.04 . . 172 19 19 SER CA C 56.52 . . 173 19 19 SER CB C 64.29 . . 174 19 19 SER N N 115.7 . . 175 20 20 PRO HA H 4.5 . . 176 20 20 PRO HB2 H 1.86 . . 177 20 20 PRO HB3 H 2.38 . . 178 20 20 PRO HG2 H 1.91 . . 179 20 20 PRO HG3 H 2.07 . . 180 20 20 PRO HD2 H 3.72 . . 181 20 20 PRO CA C 63.85 . . 182 20 20 PRO CB C 31.09 . . 183 20 20 PRO CG C 26.41 . . 184 20 20 PRO CD C 50.91 . . 185 21 21 ARG H H 7.66 . . 186 21 21 ARG HA H 4.51 . . 187 21 21 ARG HB2 H 1.58 . . 188 21 21 ARG HB3 H 1.86 . . 189 21 21 ARG HG2 H 1.31 . . 190 21 21 ARG HG3 H 1.33 . . 191 21 21 ARG HD2 H 2.92 . . 192 21 21 ARG HD3 H 2.93 . . 193 21 21 ARG HH11 H 7.09 . . 194 21 21 ARG CA C 55.13 . . 195 21 21 ARG CB C 29.73 . . 196 21 21 ARG CG C 26.46 . . 197 21 21 ARG CD C 42.33 . . 198 21 21 ARG N N 113.7 . . 199 22 22 GLU H H 7.77 . . 200 22 22 GLU HA H 5.42 . . 201 22 22 GLU HB2 H 2.08 . . 202 22 22 GLU HB3 H 2.17 . . 203 22 22 GLU HG2 H 2.63 . . 204 22 22 GLU HG3 H 2.64 . . 205 22 22 GLU CA C 54.09 . . 206 22 22 GLU CB C 32.13 . . 207 22 22 GLU CG C 34.7 . . 208 22 22 GLU N N 121 . . 209 23 23 VAL H H 7.38 . . 210 23 23 VAL HA H 4.5 . . 211 23 23 VAL HB H 1.68 . . 212 23 23 VAL HG2 H 0.59 . . 213 23 23 VAL CA C 58.84 . . 214 23 23 VAL CB C 33.99 . . 215 23 23 VAL CG2 C 20.04 . . 216 23 23 VAL N N 114.4 . . 217 24 24 THR H H 7.46 . . 218 24 24 THR HA H 4.98 . . 219 24 24 THR HB H 3.94 . . 220 24 24 THR HG2 H 1.27 . . 221 24 24 THR CA C 60.24 . . 222 24 24 THR CB C 69.32 . . 223 24 24 THR CG2 C 21.5 . . 224 24 24 THR N N 119.3 . . 225 25 25 MET H H 9.46 . . 226 25 25 MET HA H 4.84 . . 227 25 25 MET HB2 H 2.51 . . 228 25 25 MET HB3 H 2.648 . . 229 25 25 MET HG2 H 1.82 . . 230 25 25 MET HG3 H 2.11 . . 231 25 25 MET HE H 2.1 . . 232 25 25 MET CA C 53.1 . . 233 25 25 MET CB C 35.25 . . 234 25 25 MET CG C 30.28 . . 235 25 25 MET CE C 16.832 . . 236 25 25 MET N N 121.8 . . 237 26 26 LYS H H 8.5 . . 238 26 26 LYS HA H 4.81 . . 239 26 26 LYS HB2 H 1.61 . . 240 26 26 LYS HB3 H 1.61 . . 241 26 26 LYS HG2 H 1.35 . . 242 26 26 LYS HG3 H 1.38 . . 243 26 26 LYS HD2 H 1.63 . . 244 26 26 LYS CA C 52.69 . . 245 26 26 LYS CB C 33.61 . . 246 26 26 LYS CG C 23.57 . . 247 26 26 LYS CD C 27.77 . . 248 26 26 LYS N N 123.8 . . 249 27 27 LYS H H 8.88 . . 250 27 27 LYS HA H 3.2 . . 251 27 27 LYS HB2 H 1.43 . . 252 27 27 LYS HB3 H 1.53 . . 253 27 27 LYS HG2 H 1.03 . . 254 27 27 LYS CA C 57.46 . . 255 27 27 LYS CB C 31.3 . . 256 27 27 LYS CG C 23.37 . . 257 27 27 LYS CD C 28.62 . . 258 27 27 LYS N N 122.7 . . 259 28 28 GLY H H 8.79 . . 260 28 28 GLY HA2 H 4.394 . . 261 28 28 GLY HA3 H 4.39 . . 262 28 28 GLY CA C 43.67 . . 263 28 28 GLY N N 115.6 . . 264 29 29 ASP H H 8.42 . . 265 29 29 ASP HA H 4.47 . . 266 29 29 ASP HB2 H 2.52 . . 267 29 29 ASP HB3 H 2.81 . . 268 29 29 ASP CA C 53.89 . . 269 29 29 ASP CB C 39.69 . . 270 29 29 ASP N N 121.3 . . 271 30 30 ILE H H 8.09 . . 272 30 30 ILE HA H 4.92 . . 273 30 30 ILE HB H 1.73 . . 274 30 30 ILE HG2 H 0.81 . . 275 30 30 ILE CA C 59.06 . . 276 30 30 ILE CB C 37.36 . . 277 30 30 ILE CG1 C 27.14 . . 278 30 30 ILE CG2 C 18.03 . . 279 30 30 ILE CD1 C 17.58 . . 280 30 30 ILE N N 120.7 . . 281 31 31 LEU H H 9.25 . . 282 31 31 LEU HA H 4.92 . . 283 31 31 LEU HB2 H 1.37 . . 284 31 31 LEU HB3 H 1.53 . . 285 31 31 LEU HG H 1.17 . . 286 31 31 LEU CA C 52.63 . . 287 31 31 LEU CB C 42.69 . . 288 31 31 LEU CG C 26.14 . . 289 31 31 LEU N N 127.2 . . 290 32 32 THR H H 8.39 . . 291 32 32 THR HA H 4.53 . . 292 32 32 THR HB H 3.99 . . 293 32 32 THR HG2 H 1.08 . . 294 32 32 THR CA C 62.18 . . 295 32 32 THR CB C 68.61 . . 296 32 32 THR CG2 C 21.55 . . 297 32 32 THR N N 117.2 . . 298 33 33 LEU H H 8.98 . . 299 33 33 LEU HA H 4.31 . . 300 33 33 LEU HB2 H 1.75 . . 301 33 33 LEU HB3 H 1.93 . . 302 33 33 LEU HG H 1.07 . . 303 33 33 LEU HD1 H 0.63 . . 304 33 33 LEU CA C 53.79 . . 305 33 33 LEU CB C 42.13 . . 306 33 33 LEU CG C 24.26 . . 307 33 33 LEU CD1 C 22.58 . . 308 33 33 LEU N N 129 . . 309 34 34 LEU H H 8.98 . . 310 34 34 LEU HA H 4.45 . . 311 34 34 LEU HB2 H 1.08 . . 312 34 34 LEU HB3 H 1.37 . . 313 34 34 LEU HG H 1.54 . . 314 34 34 LEU HD1 H 0.26 . . 315 34 34 LEU CA C 53.93 . . 316 34 34 LEU CB C 41.4 . . 317 34 34 LEU CG C 24.66 . . 318 34 34 LEU CD1 C 20.81 . . 319 34 34 LEU N N 126.3 . . 320 35 35 ASN H H 7.55 . . 321 35 35 ASN HA H 4.68 . . 322 35 35 ASN HB2 H 2.6 . . 323 35 35 ASN HB3 H 2.74 . . 324 35 35 ASN HD21 H 7.14 . . 325 35 35 ASN HD22 H 7.9 . . 326 35 35 ASN CA C 53.22 . . 327 35 35 ASN CB C 39.89 . . 328 35 35 ASN N N 114 . . 329 35 35 ASN ND2 N 115.04 . . 330 36 36 SER H H 9.06 . . 331 36 36 SER HA H 3.9 . . 332 36 36 SER HB2 H 1.97 . . 333 36 36 SER HB3 H 2.77 . . 334 36 36 SER CA C 55.96 . . 335 36 36 SER CB C 61.11 . . 336 36 36 SER N N 123.5 . . 337 37 37 THR H H 8.13 . . 338 37 37 THR HA H 3.9 . . 339 37 37 THR HB H 4.2 . . 340 37 37 THR HG2 H 1.24 . . 341 37 37 THR CA C 64.48 . . 342 37 37 THR CB C 68.33 . . 343 37 37 THR CG2 C 21.18 . . 344 37 37 THR N N 115.4 . . 345 38 38 ASN H H 8.66 . . 346 38 38 ASN HA H 4.78 . . 347 38 38 ASN HB2 H 2.84 . . 348 38 38 ASN HB3 H 3.67 . . 349 38 38 ASN HD21 H 7.26 . . 350 38 38 ASN HD22 H 7.9 . . 351 38 38 ASN CA C 52.29 . . 352 38 38 ASN CB C 39.47 . . 353 38 38 ASN N N 122.6 . . 354 38 38 ASN ND2 N 114.53 . . 355 39 39 LYS H H 8.44 . . 356 39 39 LYS HA H 4.18 . . 357 39 39 LYS HB2 H 1.74 . . 358 39 39 LYS HB3 H 1.76 . . 359 39 39 LYS HG2 H 1.37 . . 360 39 39 LYS HG3 H 1.39 . . 361 39 39 LYS HD2 H 1.6 . . 362 39 39 LYS CA C 57.5 . . 363 39 39 LYS CB C 32.02 . . 364 39 39 LYS CG C 23.12 . . 365 39 39 LYS CD C 27.91 . . 366 39 39 LYS N N 120.9 . . 367 40 40 ASP H H 8.21 . . 368 40 40 ASP HA H 4.5 . . 369 40 40 ASP HB2 H 2.26 . . 370 40 40 ASP HB3 H 2.64 . . 371 40 40 ASP CA C 53.89 . . 372 40 40 ASP CB C 41.52 . . 373 40 40 ASP N N 114.4 . . 374 41 41 TRP H H 8.1 . . 375 41 41 TRP HA H 5.02 . . 376 41 41 TRP HB2 H 2.74 . . 377 41 41 TRP HB3 H 2.89 . . 378 41 41 TRP HD1 H 7.02 . . 379 41 41 TRP HE1 H 7.02 . . 380 41 41 TRP HE3 H 10 . . 381 41 41 TRP HZ2 H 7.31 . . 382 41 41 TRP HZ3 H 6.55 . . 383 41 41 TRP HH2 H 7.16 . . 384 41 41 TRP CA C 55.04 . . 385 41 41 TRP CB C 31.22 . . 386 41 41 TRP CD1 C 127.3 . . 387 41 41 TRP CE3 C 119.34 . . 388 41 41 TRP CZ3 C 120.48 . . 389 41 41 TRP CH2 C 124.28 . . 390 41 41 TRP N N 123 . . 391 41 41 TRP NE1 N 128.84 . . 392 42 42 TRP H H 9.29 . . 393 42 42 TRP HA H 5.47 . . 394 42 42 TRP HB2 H 2.74 . . 395 42 42 TRP HB3 H 2.9 . . 396 42 42 TRP HE1 H 6.63 . . 397 42 42 TRP HE3 H 9.23 . . 398 42 42 TRP HZ3 H 7.14 . . 399 42 42 TRP HH2 H 7.47 . . 400 42 42 TRP CA C 53.1 . . 401 42 42 TRP CB C 30.46 . . 402 42 42 TRP CE3 C 119.89 . . 403 42 42 TRP CZ3 C 120.48 . . 404 42 42 TRP CH2 C 125.27 . . 405 42 42 TRP N N 124.8 . . 406 42 42 TRP NE1 N 129.25 . . 407 43 43 LYS H H 8.84 . . 408 43 43 LYS HA H 4.32 . . 409 43 43 LYS HB2 H 1.06 . . 410 43 43 LYS HB3 H 2.64 . . 411 43 43 LYS HG2 H 0.93 . . 412 43 43 LYS HG3 H 0.95 . . 413 43 43 LYS HD2 H 1.29 . . 414 43 43 LYS CA C 54.29 . . 415 43 43 LYS CB C 33 . . 416 43 43 LYS CG C 24.44 . . 417 43 43 LYS CD C 27.83 . . 418 43 43 LYS N N 124.2 . . 419 44 44 VAL H H 9.33 . . 420 44 44 VAL HA H 5.32 . . 421 44 44 VAL HB H 2.03 . . 422 44 44 VAL HG1 H 0.76 . . 423 44 44 VAL HG2 H 0.71 . . 424 44 44 VAL CA C 57.98 . . 425 44 44 VAL CB C 35.86 . . 426 44 44 VAL CG1 C 18.13 . . 427 44 44 VAL CG2 C 20.73 . . 428 44 44 VAL N N 122.1 . . 429 45 45 GLU H H 8.59 . . 430 45 45 GLU HA H 5.33 . . 431 45 45 GLU HB2 H 1.84 . . 432 45 45 GLU HB3 H 1.89 . . 433 45 45 GLU HG2 H 2.18 . . 434 45 45 GLU HG3 H 2.2 . . 435 45 45 GLU CA C 53.1 . . 436 45 45 GLU CB C 31.52 . . 437 45 45 GLU N N 118.6 . . 438 46 46 VAL H H 8.83 . . 439 46 46 VAL HA H 4.44 . . 440 46 46 VAL HB H 2.05 . . 441 46 46 VAL HG1 H 0.91 . . 442 46 46 VAL HG2 H 0.99 . . 443 46 46 VAL CA C 59.63 . . 444 46 46 VAL CB C 32.61 . . 445 46 46 VAL CG1 C 20.12 . . 446 46 46 VAL CG2 C 18.03 . . 447 46 46 VAL N N 125 . . 448 47 47 ASN H H 9.37 . . 449 47 47 ASN HA H 4.25 . . 450 47 47 ASN HB2 H 2.81 . . 451 47 47 ASN HB3 H 2.97 . . 452 47 47 ASN HD21 H 6.97 . . 453 47 47 ASN HD22 H 7.58 . . 454 47 47 ASN CA C 54.23 . . 455 47 47 ASN CB C 36.41 . . 456 47 47 ASN N N 126.6 . . 457 47 47 ASN ND2 N 113.73 . . 458 48 48 ASP H H 8.66 . . 459 48 48 ASP HA H 4.42 . . 460 48 48 ASP HB2 H 2.93 . . 461 48 48 ASP HB3 H 2.98 . . 462 48 48 ASP CA C 53.62 . . 463 48 48 ASP CB C 37.54 . . 464 48 48 ASP N N 112.5 . . 465 49 49 ARG H H 8.12 . . 466 49 49 ARG HA H 4.66 . . 467 49 49 ARG HB2 H 1.83 . . 468 49 49 ARG HB3 H 1.85 . . 469 49 49 ARG HG2 H 1.65 . . 470 49 49 ARG HG3 H 1.68 . . 471 49 49 ARG HD2 H 3.23 . . 472 49 49 ARG HD3 H 3.26 . . 473 49 49 ARG CA C 54.04 . . 474 49 49 ARG CB C 31.31 . . 475 49 49 ARG CG C 26.16 . . 476 49 49 ARG CD C 42.14 . . 477 49 49 ARG N N 120.5 . . 478 50 50 GLN H H 8.46 . . 479 50 50 GLN HA H 5.48 . . 480 50 50 GLN HB2 H 1.77 . . 481 50 50 GLN HB3 H 1.79 . . 482 50 50 GLN HG2 H 2.17 . . 483 50 50 GLN HG3 H 2.17 . . 484 50 50 GLN HE21 H 6.65 . . 485 50 50 GLN HE22 H 7.17 . . 486 50 50 GLN CA C 52.38 . . 487 50 50 GLN CB C 30.57 . . 488 50 50 GLN CG C 32.57 . . 489 50 50 GLN N N 118.7 . . 490 50 50 GLN NE2 N 110.33 . . 491 51 51 GLY H H 8.57 . . 492 51 51 GLY HA2 H 3.89 . . 493 51 51 GLY HA3 H 3.89 . . 494 51 51 GLY CA C 44.38 . . 495 51 51 GLY N N 107 . . 496 52 52 PHE H H 9.18 . . 497 52 52 PHE HA H 5.57 . . 498 52 52 PHE HB2 H 2.55 . . 499 52 52 PHE HB3 H 3.08 . . 500 52 52 PHE HD1 H 7.08 . . 501 52 52 PHE HD2 H 7.08 . . 502 52 52 PHE HE1 H 7.38 . . 503 52 52 PHE HE2 H 7.383 . . 504 52 52 PHE CA C 57.41 . . 505 52 52 PHE CB C 41.2 . . 506 52 52 PHE CD2 C 130.92 . . 507 52 52 PHE CE1 C 131 . . 508 52 52 PHE N N 119.1 . . 509 53 53 VAL H H 9.01 . . 510 53 53 VAL HA H 4.73 . . 511 53 53 VAL N N 111.1 . . 512 54 54 PRO HA H 3.49 . . 513 54 54 PRO HB2 H 0.71 . . 514 54 54 PRO HB3 H 1.22 . . 515 54 54 PRO HD2 H 3.72 . . 516 54 54 PRO CA C 60.79 . . 517 54 54 PRO CB C 29.3 . . 518 54 54 PRO CD C 50.87 . . 519 55 55 ALA H H 7.41 . . 520 55 55 ALA HA H 2.6 . . 521 55 55 ALA HB H 0.15 . . 522 55 55 ALA CA C 53.51 . . 523 55 55 ALA CB C 15 . . 524 55 55 ALA N N 129.2 . . 525 56 56 ALA H H 7.78 . . 526 56 56 ALA HA H 3.94 . . 527 56 56 ALA HB H 1.12 . . 528 56 56 ALA CA C 52.07 . . 529 56 56 ALA CB C 17.3 . . 530 56 56 ALA N N 113.4 . . 531 57 57 TYR H H 7.66 . . 532 57 57 TYR HA H 4.66 . . 533 57 57 TYR HB2 H 2.94 . . 534 57 57 TYR HB3 H 3.3 . . 535 57 57 TYR HE1 H 6.83 . . 536 57 57 TYR CA C 55.12 . . 537 57 57 TYR CB C 36.85 . . 538 57 57 TYR CD2 C 133.8 . . 539 57 57 TYR CE1 C 118.31 . . 540 57 57 TYR N N 116.1 . . 541 58 58 VAL H H 7.35 . . 542 58 58 VAL HA H 5.46 . . 543 58 58 VAL HB H 1.82 . . 544 58 58 VAL CA C 57.47 . . 545 58 58 VAL CB C 34.92 . . 546 58 58 VAL CG1 C 18.67 . . 547 58 58 VAL N N 111.1 . . 548 59 59 LYS H H 8.54 . . 549 59 59 LYS HA H 4.77 . . 550 59 59 LYS HB2 H 1.65 . . 551 59 59 LYS HB3 H 1.68 . . 552 59 59 LYS HG2 H 1.36 . . 553 59 59 LYS HG3 H 1.38 . . 554 59 59 LYS HD2 H 1.62 . . 555 59 59 LYS CA C 53.12 . . 556 59 59 LYS CB C 35.8 . . 557 59 59 LYS CG C 23 . . 558 59 59 LYS CD C 28.2 . . 559 59 59 LYS N N 118.6 . . 560 60 60 LYS H H 9.17 . . 561 60 60 LYS HA H 4.4 . . 562 60 60 LYS HB2 H 1.79 . . 563 60 60 LYS HB3 H 1.97 . . 564 60 60 LYS HG2 H 1.3 . . 565 60 60 LYS CA C 57.47 . . 566 60 60 LYS CB C 32.01 . . 567 60 60 LYS CG C 24.93 . . 568 60 60 LYS N N 125.8 . . 569 61 61 LEU H H 8.43 . . 570 61 61 LEU HA H 4.39 . . 571 61 61 LEU HB2 H 1.49 . . 572 61 61 LEU HB3 H 1.52 . . 573 61 61 LEU HD1 H 0.78 . . 574 61 61 LEU CA C 53.8 . . 575 61 61 LEU CB C 41.8 . . 576 61 61 LEU CG C 24.84 . . 577 61 61 LEU CD1 C 22.03 . . 578 61 61 LEU N N 125 . . 579 62 62 ASP H H 7.97 . . 580 62 62 ASP HA H 4.45 . . 581 62 62 ASP HB2 H 2.87 . . 582 62 62 ASP HB3 H 2.88 . . 583 62 62 ASP N N 122.8 . . stop_ save_