data_26661 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for SRC in the 6'-sialyllactose-bound state ; _BMRB_accession_number 26661 _BMRB_flat_file_name bmr26661.str _Entry_type original _Submission_date 2015-09-16 _Accession_date 2015-09-16 _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 Hemmi Hikaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 815 "13C chemical shifts" 566 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26659 src 26660 src-lactose stop_ _Original_release_date 2015-09-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR analysis on the sialic acid-binding mechanism of an R-type lectin mutant by natural evolution-mimicry ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27172906 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hemmi Hikaru . . 2 Kuno Atsushi . . 3 Unno Sachiko . . 4 Hirabayashi Jun . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 590 _Journal_issue 12 _Journal_ISSN 1873-3468 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1720 _Page_last 1728 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name src-6'-sialyllactose _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label src $src stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details "In the 6'-sialyllactose-bound state." save_ ######################## # Monomeric polymers # ######################## save_src _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common src _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; PKFFYIKSELNGKVLDIGGQ NPAPGSKIITWDQKKGPTAV NQLWYTDQQGVIRSKLNDFA IDASHEQIETQPFDPNNPKR AWIVSGNTIAQLSDRDNVLG VIKSDKGASAHICAWKQHGG PNQKFIIESE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 131 PRO 2 132 LYS 3 133 PHE 4 134 PHE 5 135 TYR 6 136 ILE 7 137 LYS 8 138 SER 9 139 GLU 10 140 LEU 11 141 ASN 12 142 GLY 13 143 LYS 14 144 VAL 15 145 LEU 16 146 ASP 17 147 ILE 18 148 GLY 19 149 GLY 20 150 GLN 21 151 ASN 22 152 PRO 23 153 ALA 24 154 PRO 25 155 GLY 26 156 SER 27 157 LYS 28 158 ILE 29 159 ILE 30 160 THR 31 161 TRP 32 162 ASP 33 163 GLN 34 164 LYS 35 165 LYS 36 166 GLY 37 167 PRO 38 168 THR 39 169 ALA 40 170 VAL 41 171 ASN 42 172 GLN 43 173 LEU 44 174 TRP 45 175 TYR 46 176 THR 47 177 ASP 48 178 GLN 49 179 GLN 50 180 GLY 51 181 VAL 52 182 ILE 53 183 ARG 54 184 SER 55 185 LYS 56 186 LEU 57 187 ASN 58 188 ASP 59 189 PHE 60 190 ALA 61 191 ILE 62 192 ASP 63 193 ALA 64 194 SER 65 195 HIS 66 196 GLU 67 197 GLN 68 198 ILE 69 199 GLU 70 200 THR 71 201 GLN 72 202 PRO 73 203 PHE 74 204 ASP 75 205 PRO 76 206 ASN 77 207 ASN 78 208 PRO 79 209 LYS 80 210 ARG 81 211 ALA 82 212 TRP 83 213 ILE 84 214 VAL 85 215 SER 86 216 GLY 87 217 ASN 88 218 THR 89 219 ILE 90 220 ALA 91 221 GLN 92 222 LEU 93 223 SER 94 224 ASP 95 225 ARG 96 226 ASP 97 227 ASN 98 228 VAL 99 229 LEU 100 230 GLY 101 231 VAL 102 232 ILE 103 233 LYS 104 234 SER 105 235 ASP 106 236 LYS 107 237 GLY 108 238 ALA 109 239 SER 110 240 ALA 111 241 HIS 112 242 ILE 113 243 CYS 114 244 ALA 115 245 TRP 116 246 LYS 117 247 GLN 118 248 HIS 119 249 GLY 120 250 GLY 121 251 PRO 122 252 ASN 123 253 GLN 124 254 LYS 125 255 PHE 126 256 ILE 127 257 ILE 128 258 GLU 129 259 SER 130 260 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 $src earthworm 6398 Eukaryota Metazoa Lumbricus terrestris 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 $src 'recombinant technology' . Escherichia coli . pET-27b 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 $src 0.9 mM '[U-95% 13C; U-95% 15N]' 6'-sialyllactose 72 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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 pH 7.0 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na 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 aromatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aromatic' '3D HCCH-COSY' 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 src _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 1 131 1 PRO HA H 4.435 . 1 2 131 1 PRO HB2 H 2.138 . 1 3 131 1 PRO HB3 H 1.472 . 1 4 131 1 PRO HG2 H 1.757 . 2 5 131 1 PRO HG3 H 1.757 . 2 6 131 1 PRO HD2 H 3.850 . 1 7 131 1 PRO HD3 H 3.594 . 1 8 131 1 PRO C C 175.480 . 1 9 131 1 PRO CA C 62.778 . 1 10 131 1 PRO CB C 32.367 . 1 11 131 1 PRO CG C 27.261 . 1 12 131 1 PRO CD C 50.710 . 1 13 132 2 LYS H H 8.202 . 1 14 132 2 LYS HA H 4.344 . 1 15 132 2 LYS HB2 H 1.841 . 2 16 132 2 LYS HB3 H 1.841 . 2 17 132 2 LYS HG2 H 1.465 . 1 18 132 2 LYS HG3 H 1.293 . 1 19 132 2 LYS HD2 H 1.772 . 2 20 132 2 LYS HD3 H 1.772 . 2 21 132 2 LYS HE2 H 3.016 . 2 22 132 2 LYS HE3 H 3.016 . 2 23 132 2 LYS C C 175.737 . 1 24 132 2 LYS CA C 56.339 . 1 25 132 2 LYS CB C 33.365 . 1 26 132 2 LYS CG C 24.820 . 1 27 132 2 LYS CD C 29.665 . 1 28 132 2 LYS CE C 42.169 . 1 29 132 2 LYS N N 121.400 . 1 30 133 3 PHE H H 8.378 . 1 31 133 3 PHE HA H 5.712 . 1 32 133 3 PHE HB2 H 3.063 . 2 33 133 3 PHE HB3 H 3.063 . 2 34 133 3 PHE HD1 H 7.330 . 3 35 133 3 PHE HD2 H 7.330 . 3 36 133 3 PHE HE1 H 7.213 . 3 37 133 3 PHE HE2 H 7.213 . 3 38 133 3 PHE HZ H 6.985 . 1 39 133 3 PHE C C 176.454 . 1 40 133 3 PHE CA C 56.654 . 1 41 133 3 PHE CB C 42.342 . 1 42 133 3 PHE CD1 C 132.162 . 3 43 133 3 PHE CD2 C 132.162 . 3 44 133 3 PHE CE1 C 131.100 . 3 45 133 3 PHE CE2 C 131.100 . 3 46 133 3 PHE CZ C 128.021 . 1 47 133 3 PHE N N 119.096 . 1 48 134 4 PHE H H 9.476 . 1 49 134 4 PHE HA H 5.579 . 1 50 134 4 PHE HB2 H 3.071 . 2 51 134 4 PHE HB3 H 3.071 . 2 52 134 4 PHE HD1 H 7.331 . 3 53 134 4 PHE HD2 H 7.331 . 3 54 134 4 PHE HE1 H 7.241 . 3 55 134 4 PHE HE2 H 7.241 . 3 56 134 4 PHE HZ H 7.010 . 1 57 134 4 PHE C C 174.405 . 1 58 134 4 PHE CA C 55.673 . 1 59 134 4 PHE CB C 42.400 . 1 60 134 4 PHE CD1 C 132.177 . 3 61 134 4 PHE CD2 C 132.177 . 3 62 134 4 PHE CE1 C 130.187 . 3 63 134 4 PHE CE2 C 130.187 . 3 64 134 4 PHE CZ C 127.966 . 1 65 134 4 PHE N N 117.314 . 1 66 135 5 TYR H H 10.029 . 1 67 135 5 TYR HA H 5.403 . 1 68 135 5 TYR HB2 H 3.297 . 1 69 135 5 TYR HB3 H 3.127 . 1 70 135 5 TYR HD1 H 7.203 . 3 71 135 5 TYR HD2 H 7.203 . 3 72 135 5 TYR HE1 H 6.765 . 3 73 135 5 TYR HE2 H 6.765 . 3 74 135 5 TYR C C 176.337 . 1 75 135 5 TYR CA C 56.991 . 1 76 135 5 TYR CB C 41.713 . 1 77 135 5 TYR CD1 C 134.422 . 3 78 135 5 TYR CD2 C 134.422 . 3 79 135 5 TYR CE1 C 117.905 . 3 80 135 5 TYR CE2 C 117.905 . 3 81 135 5 TYR N N 117.608 . 1 82 136 6 ILE H H 9.800 . 1 83 136 6 ILE HA H 4.686 . 1 84 136 6 ILE HB H 1.514 . 1 85 136 6 ILE HG12 H 1.788 . 1 86 136 6 ILE HG13 H 0.867 . 1 87 136 6 ILE HG2 H 0.501 . 1 88 136 6 ILE HD1 H 0.003 . 1 89 136 6 ILE C C 174.068 . 1 90 136 6 ILE CA C 61.848 . 1 91 136 6 ILE CB C 38.990 . 1 92 136 6 ILE N N 121.905 . 1 93 137 7 LYS H H 9.708 . 1 94 137 7 LYS HA H 5.069 . 1 95 137 7 LYS HB2 H 2.120 . 2 96 137 7 LYS HB3 H 2.120 . 2 97 137 7 LYS HG2 H 1.425 . 2 98 137 7 LYS HG3 H 1.425 . 2 99 137 7 LYS HD2 H 1.800 . 2 100 137 7 LYS HD3 H 1.800 . 2 101 137 7 LYS HE2 H 2.655 . 2 102 137 7 LYS HE3 H 2.655 . 2 103 137 7 LYS C C 175.737 . 1 104 137 7 LYS CA C 55.015 . 1 105 137 7 LYS CB C 34.996 . 1 106 137 7 LYS CE C 41.372 . 1 107 137 7 LYS N N 127.913 . 1 108 138 8 SER H H 9.498 . 1 109 138 8 SER HA H 4.383 . 1 110 138 8 SER HB2 H 3.801 . 2 111 138 8 SER HB3 H 3.801 . 2 112 138 8 SER C C 177.390 . 1 113 138 8 SER CA C 58.131 . 1 114 138 8 SER CB C 64.175 . 1 115 138 8 SER N N 120.370 . 1 116 139 9 GLU H H 8.203 . 1 117 139 9 GLU HA H 4.210 . 1 118 139 9 GLU HB2 H 2.165 . 1 119 139 9 GLU HB3 H 1.884 . 1 120 139 9 GLU HG2 H 2.202 . 2 121 139 9 GLU HG3 H 2.202 . 2 122 139 9 GLU C C 176.607 . 1 123 139 9 GLU CA C 58.922 . 1 124 139 9 GLU CB C 29.977 . 1 125 139 9 GLU CG C 37.020 . 1 126 139 9 GLU N N 129.398 . 1 127 140 10 LEU H H 7.685 . 1 128 140 10 LEU HA H 4.152 . 1 129 140 10 LEU HB2 H 1.646 . 1 130 140 10 LEU HB3 H 1.203 . 1 131 140 10 LEU HG H 1.485 . 1 132 140 10 LEU HD1 H 0.969 . 2 133 140 10 LEU HD2 H 0.969 . 2 134 140 10 LEU C C 177.339 . 1 135 140 10 LEU CA C 57.180 . 1 136 140 10 LEU CB C 42.898 . 1 137 140 10 LEU CG C 26.169 . 1 138 140 10 LEU CD1 C 23.704 . 2 139 140 10 LEU CD2 C 23.704 . 2 140 140 10 LEU N N 118.216 . 1 141 141 11 ASN H H 7.019 . 1 142 141 11 ASN HA H 5.044 . 1 143 141 11 ASN HB2 H 3.314 . 1 144 141 11 ASN HB3 H 2.608 . 1 145 141 11 ASN C C 176.505 . 1 146 141 11 ASN CA C 51.415 . 1 147 141 11 ASN CB C 39.855 . 1 148 141 11 ASN N N 109.201 . 1 149 142 12 GLY H H 8.091 . 1 150 142 12 GLY HA2 H 4.175 . 1 151 142 12 GLY HA3 H 3.918 . 1 152 142 12 GLY C C 173.593 . 1 153 142 12 GLY CA C 46.490 . 1 154 142 12 GLY N N 108.594 . 1 155 143 13 LYS H H 8.044 . 1 156 143 13 LYS HA H 4.585 . 1 157 143 13 LYS HB2 H 1.948 . 1 158 143 13 LYS HB3 H 1.857 . 1 159 143 13 LYS HG2 H 1.454 . 1 160 143 13 LYS HG3 H 1.308 . 1 161 143 13 LYS HD2 H 1.613 . 2 162 143 13 LYS HD3 H 1.613 . 2 163 143 13 LYS HE2 H 2.945 . 2 164 143 13 LYS HE3 H 2.945 . 2 165 143 13 LYS C C 174.661 . 1 166 143 13 LYS CA C 55.629 . 1 167 143 13 LYS CB C 34.191 . 1 168 143 13 LYS N N 120.473 . 1 169 144 14 VAL H H 9.011 . 1 170 144 14 VAL HA H 5.863 . 1 171 144 14 VAL HB H 3.229 . 1 172 144 14 VAL HG1 H 1.300 . 1 173 144 14 VAL HG2 H 0.883 . 1 174 144 14 VAL CA C 58.498 . 1 175 144 14 VAL N N 109.822 . 1 176 145 15 LEU HA H 4.814 . 1 177 145 15 LEU HB2 H 1.781 . 1 178 145 15 LEU HB3 H 1.609 . 1 179 145 15 LEU HG H 1.584 . 1 180 145 15 LEU HD1 H 0.482 . 1 181 145 15 LEU HD2 H 0.347 . 1 182 145 15 LEU C C 179.274 . 1 183 145 15 LEU CA C 57.686 . 1 184 145 15 LEU CB C 41.823 . 1 185 145 15 LEU CD1 C 23.733 . 2 186 145 15 LEU CD2 C 23.733 . 2 187 146 16 ASP H H 9.182 . 1 188 146 16 ASP HA H 5.347 . 1 189 146 16 ASP HB2 H 2.820 . 1 190 146 16 ASP HB3 H 2.615 . 1 191 146 16 ASP C C 174.332 . 1 192 146 16 ASP CA C 53.443 . 1 193 146 16 ASP CB C 46.083 . 1 194 146 16 ASP N N 125.420 . 1 195 147 17 ILE H H 8.523 . 1 196 147 17 ILE HA H 4.204 . 1 197 147 17 ILE HB H 1.531 . 1 198 147 17 ILE HG12 H 1.810 . 1 199 147 17 ILE HG13 H 1.810 . 1 200 147 17 ILE HG2 H 0.989 . 1 201 147 17 ILE HD1 H 0.776 . 1 202 147 17 ILE C C 175.890 . 1 203 147 17 ILE CA C 63.070 . 1 204 147 17 ILE CG2 C 18.743 . 1 205 147 17 ILE N N 123.306 . 1 206 148 18 GLY H H 8.653 . 1 207 148 18 GLY HA2 H 4.022 . 1 208 148 18 GLY HA3 H 3.631 . 1 209 148 18 GLY C C 176.454 . 1 210 148 18 GLY CA C 46.702 . 1 211 148 18 GLY N N 118.898 . 1 212 149 19 GLY H H 9.704 . 1 213 149 19 GLY HA2 H 3.944 . 2 214 149 19 GLY HA3 H 3.944 . 2 215 149 19 GLY C C 174.932 . 1 216 149 19 GLY CA C 46.563 . 1 217 149 19 GLY N N 115.898 . 1 218 150 20 GLN H H 8.460 . 1 219 150 20 GLN HA H 3.346 . 1 220 150 20 GLN HB2 H 2.178 . 2 221 150 20 GLN HB3 H 2.178 . 2 222 150 20 GLN HG2 H 2.196 . 2 223 150 20 GLN HG3 H 2.196 . 2 224 150 20 GLN C C 173.439 . 1 225 150 20 GLN CA C 55.820 . 1 226 150 20 GLN CB C 28.265 . 1 227 150 20 GLN CG C 34.670 . 1 228 150 20 GLN N N 113.246 . 1 229 151 21 ASN H H 6.599 . 1 230 151 21 ASN HA H 4.692 . 1 231 151 21 ASN HB2 H 3.387 . 1 232 151 21 ASN HB3 H 2.757 . 1 233 151 21 ASN CA C 51.298 . 1 234 151 21 ASN CB C 39.460 . 1 235 151 21 ASN N N 118.498 . 1 236 152 22 PRO HA H 4.340 . 1 237 152 22 PRO HB2 H 2.116 . 2 238 152 22 PRO HB3 H 2.116 . 2 239 152 22 PRO HG2 H 1.944 . 2 240 152 22 PRO HG3 H 1.944 . 2 241 152 22 PRO HD2 H 3.996 . 2 242 152 22 PRO HD3 H 3.996 . 2 243 152 22 PRO C C 176.812 . 1 244 152 22 PRO CA C 62.909 . 1 245 152 22 PRO CB C 32.296 . 1 246 152 22 PRO CG C 26.344 . 1 247 152 22 PRO CD C 50.191 . 1 248 153 23 ALA H H 8.149 . 1 249 153 23 ALA HA H 4.700 . 1 250 153 23 ALA HB H 1.498 . 1 251 153 23 ALA CA C 51.509 . 1 252 153 23 ALA CB C 17.896 . 1 253 153 23 ALA N N 125.022 . 1 254 154 24 PRO HA H 4.447 . 1 255 154 24 PRO HB2 H 2.402 . 2 256 154 24 PRO HB3 H 2.402 . 2 257 154 24 PRO HG2 H 2.163 . 2 258 154 24 PRO HG3 H 2.163 . 2 259 154 24 PRO HD2 H 3.927 . 2 260 154 24 PRO HD3 H 3.927 . 2 261 154 24 PRO C C 176.893 . 1 262 154 24 PRO CA C 64.050 . 1 263 154 24 PRO CB C 32.135 . 1 264 154 24 PRO CG C 27.794 . 1 265 154 24 PRO CD C 50.916 . 1 266 155 25 GLY H H 9.523 . 1 267 155 25 GLY HA2 H 4.205 . 1 268 155 25 GLY HA3 H 3.887 . 1 269 155 25 GLY C C 174.493 . 1 270 155 25 GLY CA C 45.729 . 1 271 155 25 GLY N N 112.904 . 1 272 156 26 SER H H 7.301 . 1 273 156 26 SER HA H 4.579 . 1 274 156 26 SER HB2 H 3.958 . 2 275 156 26 SER HB3 H 3.958 . 2 276 156 26 SER C C 173.373 . 1 277 156 26 SER CA C 59.485 . 1 278 156 26 SER CB C 63.319 . 1 279 156 26 SER N N 117.404 . 1 280 157 27 LYS H H 8.764 . 1 281 157 27 LYS HA H 4.563 . 1 282 157 27 LYS HB2 H 2.057 . 2 283 157 27 LYS HB3 H 2.057 . 2 284 157 27 LYS HG2 H 1.794 . 2 285 157 27 LYS HG3 H 1.794 . 2 286 157 27 LYS HD2 H 1.830 . 2 287 157 27 LYS HD3 H 1.830 . 2 288 157 27 LYS HE2 H 3.173 . 2 289 157 27 LYS HE3 H 3.173 . 2 290 157 27 LYS C C 176.329 . 1 291 157 27 LYS CA C 57.099 . 1 292 157 27 LYS CB C 33.159 . 1 293 157 27 LYS CG C 25.524 . 1 294 157 27 LYS CD C 29.078 . 1 295 157 27 LYS CE C 42.438 . 1 296 157 27 LYS N N 124.134 . 1 297 158 28 ILE H H 7.437 . 1 298 158 28 ILE HA H 5.005 . 1 299 158 28 ILE HB H 1.589 . 1 300 158 28 ILE HG12 H 2.031 . 1 301 158 28 ILE HG13 H 2.031 . 1 302 158 28 ILE HG2 H 1.022 . 1 303 158 28 ILE HD1 H 0.918 . 1 304 158 28 ILE C C 174.475 . 1 305 158 28 ILE CA C 60.773 . 1 306 158 28 ILE CB C 38.471 . 1 307 158 28 ILE N N 121.902 . 1 308 159 29 ILE H H 9.733 . 1 309 159 29 ILE HA H 5.457 . 1 310 159 29 ILE HB H 2.446 . 1 311 159 29 ILE HG12 H 1.337 . 1 312 159 29 ILE HG13 H 1.337 . 1 313 159 29 ILE HG2 H 0.995 . 1 314 159 29 ILE HD1 H 0.970 . 1 315 159 29 ILE C C 176.915 . 1 316 159 29 ILE CA C 59.710 . 1 317 159 29 ILE CB C 42.627 . 1 318 159 29 ILE N N 122.987 . 1 319 160 30 THR H H 7.991 . 1 320 160 30 THR HA H 5.676 . 1 321 160 30 THR HB H 4.229 . 1 322 160 30 THR HG2 H 1.214 . 1 323 160 30 THR C C 174.654 . 1 324 160 30 THR CA C 59.208 . 1 325 160 30 THR CB C 70.080 . 1 326 160 30 THR CG2 C 22.442 . 1 327 160 30 THR N N 105.402 . 1 328 161 31 TRP H H 9.592 . 1 329 161 31 TRP HA H 4.935 . 1 330 161 31 TRP HB2 H 2.064 . 2 331 161 31 TRP HB3 H 2.064 . 2 332 161 31 TRP HD1 H 7.645 . 1 333 161 31 TRP HE1 H 10.658 . 1 334 161 31 TRP HZ2 H 7.664 . 1 335 161 31 TRP HZ3 H 7.112 . 1 336 161 31 TRP HH2 H 7.389 . 1 337 161 31 TRP C C 174.112 . 1 338 161 31 TRP CA C 59.293 . 1 339 161 31 TRP CB C 35.178 . 1 340 161 31 TRP CD1 C 129.963 . 1 341 161 31 TRP CZ2 C 114.085 . 1 342 161 31 TRP CZ3 C 121.358 . 1 343 161 31 TRP CH2 C 125.020 . 1 344 161 31 TRP N N 126.376 . 1 345 161 31 TRP NE1 N 129.936 . 1 346 162 32 ASP H H 6.876 . 1 347 162 32 ASP HA H 4.448 . 1 348 162 32 ASP HB2 H 2.571 . 1 349 162 32 ASP HB3 H 2.084 . 1 350 162 32 ASP CA C 55.582 . 1 351 162 32 ASP CB C 40.916 . 1 352 162 32 ASP N N 121.540 . 1 353 163 33 GLN C C 176.102 . 1 354 163 33 GLN CA C 57.539 . 1 355 163 33 GLN CB C 29.326 . 1 356 163 33 GLN CG C 33.110 . 1 357 164 34 LYS H H 10.756 . 1 358 164 34 LYS HA H 4.765 . 1 359 164 34 LYS HB2 H 1.742 . 2 360 164 34 LYS HB3 H 1.742 . 2 361 164 34 LYS HG2 H 1.516 . 2 362 164 34 LYS HG3 H 1.516 . 2 363 164 34 LYS HD2 H 1.650 . 2 364 164 34 LYS HD3 H 1.650 . 2 365 164 34 LYS HE2 H 2.901 . 2 366 164 34 LYS HE3 H 2.901 . 2 367 164 34 LYS C C 175.429 . 1 368 164 34 LYS CA C 55.674 . 1 369 164 34 LYS CB C 34.674 . 1 370 164 34 LYS CE C 41.234 . 1 371 164 34 LYS N N 132.343 . 1 372 165 35 LYS H H 8.867 . 1 373 165 35 LYS HA H 4.627 . 1 374 165 35 LYS HB2 H 1.983 . 1 375 165 35 LYS HB3 H 1.871 . 1 376 165 35 LYS HG2 H 1.512 . 2 377 165 35 LYS HG3 H 1.512 . 2 378 165 35 LYS HD2 H 1.829 . 2 379 165 35 LYS HD3 H 1.829 . 2 380 165 35 LYS HE2 H 2.959 . 2 381 165 35 LYS HE3 H 2.959 . 2 382 165 35 LYS C C 175.909 . 1 383 165 35 LYS CA C 55.483 . 1 384 165 35 LYS CB C 36.042 . 1 385 165 35 LYS CD C 27.178 . 1 386 165 35 LYS CE C 42.177 . 1 387 165 35 LYS N N 120.670 . 1 388 166 36 GLY H H 9.093 . 1 389 166 36 GLY HA2 H 4.657 . 1 390 166 36 GLY HA3 H 3.902 . 1 391 166 36 GLY CA C 44.580 . 1 392 166 36 GLY N N 110.900 . 1 393 167 37 PRO HA H 4.286 . 1 394 167 37 PRO HB2 H 2.486 . 1 395 167 37 PRO HB3 H 2.043 . 1 396 167 37 PRO HG2 H 2.164 . 2 397 167 37 PRO HG3 H 2.164 . 2 398 167 37 PRO HD2 H 3.990 . 1 399 167 37 PRO HD3 H 3.770 . 1 400 167 37 PRO C C 179.143 . 1 401 167 37 PRO CA C 65.594 . 1 402 167 37 PRO CB C 32.391 . 1 403 167 37 PRO CG C 27.642 . 1 404 167 37 PRO CD C 49.966 . 1 405 168 38 THR H H 8.425 . 1 406 168 38 THR HA H 4.352 . 1 407 168 38 THR HB H 4.680 . 1 408 168 38 THR HG2 H 1.358 . 1 409 168 38 THR C C 174.694 . 1 410 168 38 THR CA C 62.976 . 1 411 168 38 THR CB C 68.800 . 1 412 168 38 THR CG2 C 21.709 . 1 413 168 38 THR N N 106.799 . 1 414 169 39 ALA H H 8.092 . 1 415 169 39 ALA HA H 4.152 . 1 416 169 39 ALA HB H 1.525 . 1 417 169 39 ALA C C 176.530 . 1 418 169 39 ALA CA C 52.798 . 1 419 169 39 ALA CB C 19.097 . 1 420 169 39 ALA N N 121.487 . 1 421 170 40 VAL H H 6.792 . 1 422 170 40 VAL HA H 3.501 . 1 423 170 40 VAL HB H 2.117 . 1 424 170 40 VAL HG1 H 0.841 . 2 425 170 40 VAL HG2 H 0.841 . 2 426 170 40 VAL C C 173.377 . 1 427 170 40 VAL CA C 65.807 . 1 428 170 40 VAL CB C 31.199 . 1 429 170 40 VAL CG1 C 21.165 . 1 430 170 40 VAL CG2 C 19.830 . 1 431 170 40 VAL N N 116.702 . 1 432 171 41 ASN H H 7.769 . 1 433 171 41 ASN HA H 4.394 . 1 434 171 41 ASN HB2 H 3.018 . 1 435 171 41 ASN HB3 H 2.142 . 1 436 171 41 ASN C C 172.755 . 1 437 171 41 ASN CA C 54.100 . 1 438 171 41 ASN CB C 37.857 . 1 439 171 41 ASN N N 112.884 . 1 440 172 42 GLN H H 8.510 . 1 441 172 42 GLN HA H 5.182 . 1 442 172 42 GLN HB2 H 2.476 . 1 443 172 42 GLN HB3 H 2.159 . 1 444 172 42 GLN HG2 H 2.817 . 2 445 172 42 GLN HG3 H 2.817 . 2 446 172 42 GLN C C 174.204 . 1 447 172 42 GLN CA C 53.493 . 1 448 172 42 GLN CB C 30.650 . 1 449 172 42 GLN CG C 33.647 . 1 450 172 42 GLN N N 117.002 . 1 451 173 43 LEU H H 6.642 . 1 452 173 43 LEU HA H 4.919 . 1 453 173 43 LEU HB2 H 1.339 . 1 454 173 43 LEU HB3 H 0.776 . 1 455 173 43 LEU HG H 1.297 . 1 456 173 43 LEU HD1 H 0.470 . 1 457 173 43 LEU HD2 H -0.027 . 1 458 173 43 LEU C C 176.384 . 1 459 173 43 LEU CA C 52.695 . 1 460 173 43 LEU CB C 45.847 . 1 461 173 43 LEU CG C 26.423 . 1 462 173 43 LEU CD1 C 21.709 . 2 463 173 43 LEU CD2 C 21.709 . 2 464 173 43 LEU N N 118.479 . 1 465 174 44 TRP H H 9.038 . 1 466 174 44 TRP HA H 5.411 . 1 467 174 44 TRP HB2 H 3.093 . 1 468 174 44 TRP HB3 H 2.092 . 1 469 174 44 TRP HD1 H 7.608 . 1 470 174 44 TRP HE1 H 9.117 . 1 471 174 44 TRP HZ2 H 6.937 . 1 472 174 44 TRP HZ3 H 7.241 . 1 473 174 44 TRP HH2 H 6.736 . 1 474 174 44 TRP C C 172.638 . 1 475 174 44 TRP CA C 55.410 . 1 476 174 44 TRP CB C 32.992 . 1 477 174 44 TRP CD1 C 129.936 . 1 478 174 44 TRP CZ2 C 111.483 . 1 479 174 44 TRP CZ3 C 121.336 . 1 480 174 44 TRP CH2 C 122.882 . 1 481 174 44 TRP N N 125.303 . 1 482 174 44 TRP NE1 N 126.628 . 1 483 175 45 TYR H H 9.414 . 1 484 175 45 TYR HA H 5.224 . 1 485 175 45 TYR HB2 H 3.084 . 2 486 175 45 TYR HB3 H 3.084 . 2 487 175 45 TYR HD1 H 6.885 . 3 488 175 45 TYR HD2 H 6.885 . 3 489 175 45 TYR HE1 H 6.765 . 3 490 175 45 TYR HE2 H 6.765 . 3 491 175 45 TYR C C 173.392 . 1 492 175 45 TYR CA C 56.105 . 1 493 175 45 TYR CB C 41.472 . 1 494 175 45 TYR CD1 C 133.676 . 3 495 175 45 TYR CD2 C 133.676 . 3 496 175 45 TYR CE1 C 117.971 . 3 497 175 45 TYR CE2 C 117.971 . 3 498 175 45 TYR N N 115.904 . 1 499 176 46 THR H H 8.919 . 1 500 176 46 THR HA H 5.253 . 1 501 176 46 THR HB H 4.094 . 1 502 176 46 THR HG2 H 1.370 . 1 503 176 46 THR C C 175.426 . 1 504 176 46 THR CA C 58.952 . 1 505 176 46 THR CB C 70.951 . 1 506 176 46 THR CG2 C 22.536 . 1 507 176 46 THR N N 108.133 . 1 508 177 47 ASP H H 8.936 . 1 509 177 47 ASP HA H 4.777 . 1 510 177 47 ASP HB2 H 2.521 . 2 511 177 47 ASP HB3 H 2.521 . 2 512 177 47 ASP CA C 52.630 . 1 513 177 47 ASP N N 124.701 . 1 514 178 48 GLN H H 8.686 . 1 515 178 48 GLN HA H 4.223 . 1 516 178 48 GLN HB2 H 2.246 . 2 517 178 48 GLN HB3 H 2.246 . 2 518 178 48 GLN HG2 H 2.584 . 2 519 178 48 GLN HG3 H 2.584 . 2 520 178 48 GLN C C 177.365 . 1 521 178 48 GLN CA C 59.127 . 1 522 178 48 GLN CB C 28.543 . 1 523 178 48 GLN CG C 34.285 . 1 524 178 48 GLN N N 116.815 . 1 525 179 49 GLN H H 8.567 . 1 526 179 49 GLN HA H 4.519 . 1 527 179 49 GLN HB2 H 2.284 . 2 528 179 49 GLN HB3 H 2.284 . 2 529 179 49 GLN HG2 H 2.563 . 1 530 179 49 GLN HG3 H 2.455 . 1 531 179 49 GLN HE21 H 7.778 . 1 532 179 49 GLN HE22 H 6.952 . 1 533 179 49 GLN C C 175.455 . 1 534 179 49 GLN CA C 56.017 . 1 535 179 49 GLN CB C 29.618 . 1 536 179 49 GLN CG C 35.301 . 1 537 179 49 GLN N N 118.203 . 1 538 179 49 GLN NE2 N 111.795 . 1 539 180 50 GLY H H 8.313 . 1 540 180 50 GLY HA2 H 4.390 . 1 541 180 50 GLY HA3 H 3.685 . 1 542 180 50 GLY C C 172.938 . 1 543 180 50 GLY CA C 45.079 . 1 544 180 50 GLY N N 108.102 . 1 545 181 51 VAL H H 8.201 . 1 546 181 51 VAL HA H 4.202 . 1 547 181 51 VAL HB H 2.496 . 1 548 181 51 VAL HG1 H 1.166 . 1 549 181 51 VAL HG2 H 0.849 . 1 550 181 51 VAL C C 176.589 . 1 551 181 51 VAL CA C 63.115 . 1 552 181 51 VAL CB C 31.082 . 1 553 181 51 VAL CG1 C 22.768 . 2 554 181 51 VAL CG2 C 22.768 . 2 555 181 51 VAL N N 123.198 . 1 556 182 52 ILE H H 8.901 . 1 557 182 52 ILE HA H 4.315 . 1 558 182 52 ILE HB H 1.471 . 1 559 182 52 ILE HG12 H 1.187 . 1 560 182 52 ILE HG13 H 1.187 . 1 561 182 52 ILE HG2 H 0.903 . 1 562 182 52 ILE HD1 H 0.645 . 1 563 182 52 ILE C C 175.060 . 1 564 182 52 ILE CA C 63.137 . 1 565 182 52 ILE CB C 39.577 . 1 566 182 52 ILE CG2 C 19.054 . 1 567 182 52 ILE N N 128.003 . 1 568 183 53 ARG H H 9.027 . 1 569 183 53 ARG HA H 5.303 . 1 570 183 53 ARG HB2 H 1.287 . 1 571 183 53 ARG HB3 H 0.395 . 1 572 183 53 ARG HG2 H 1.529 . 1 573 183 53 ARG HG3 H 1.341 . 1 574 183 53 ARG HD2 H 3.176 . 1 575 183 53 ARG HD3 H 2.955 . 1 576 183 53 ARG HE H 7.001 . 1 577 183 53 ARG C C 176.369 . 1 578 183 53 ARG CA C 51.664 . 1 579 183 53 ARG CB C 34.616 . 1 580 183 53 ARG N N 122.798 . 1 581 183 53 ARG NE N 84.155 . 1 582 184 54 SER H H 9.046 . 1 583 184 54 SER HA H 4.169 . 1 584 184 54 SER HB2 H 3.812 . 1 585 184 54 SER HB3 H 3.604 . 1 586 184 54 SER C C 177.452 . 1 587 184 54 SER CA C 57.444 . 1 588 184 54 SER CB C 63.693 . 1 589 184 54 SER N N 112.121 . 1 590 185 55 LYS H H 8.506 . 1 591 185 55 LYS HA H 4.004 . 1 592 185 55 LYS HB2 H 1.598 . 2 593 185 55 LYS HB3 H 1.598 . 2 594 185 55 LYS HG2 H 0.776 . 2 595 185 55 LYS HG3 H 0.776 . 2 596 185 55 LYS HD2 H 1.060 . 2 597 185 55 LYS HD3 H 1.060 . 2 598 185 55 LYS HE2 H 2.086 . 2 599 185 55 LYS HE3 H 2.086 . 2 600 185 55 LYS C C 176.838 . 1 601 185 55 LYS CA C 59.069 . 1 602 185 55 LYS CB C 33.606 . 1 603 185 55 LYS N N 128.475 . 1 604 186 56 LEU H H 8.105 . 1 605 186 56 LEU HA H 3.649 . 1 606 186 56 LEU HB2 H 1.552 . 1 607 186 56 LEU HB3 H 0.872 . 1 608 186 56 LEU HG H 1.122 . 1 609 186 56 LEU HD1 H 0.780 . 1 610 186 56 LEU HD2 H 0.463 . 1 611 186 56 LEU C C 176.933 . 1 612 186 56 LEU CA C 57.576 . 1 613 186 56 LEU CB C 42.664 . 1 614 186 56 LEU N N 118.102 . 1 615 187 57 ASN H H 6.461 . 1 616 187 57 ASN HA H 4.600 . 1 617 187 57 ASN HB2 H 2.353 . 1 618 187 57 ASN HB3 H 2.186 . 1 619 187 57 ASN C C 173.999 . 1 620 187 57 ASN CA C 51.700 . 1 621 187 57 ASN CB C 38.077 . 1 622 187 57 ASN N N 109.306 . 1 623 188 58 ASP H H 8.482 . 1 624 188 58 ASP HA H 4.934 . 1 625 188 58 ASP HB2 H 3.166 . 2 626 188 58 ASP HB3 H 3.166 . 2 627 188 58 ASP C C 176.530 . 1 628 188 58 ASP CA C 57.196 . 1 629 188 58 ASP CB C 40.747 . 1 630 188 58 ASP N N 112.458 . 1 631 189 59 PHE H H 8.185 . 1 632 189 59 PHE HA H 5.038 . 1 633 189 59 PHE HB2 H 3.804 . 1 634 189 59 PHE HB3 H 3.337 . 1 635 189 59 PHE HD1 H 7.093 . 3 636 189 59 PHE HD2 H 7.093 . 3 637 189 59 PHE HE1 H 7.356 . 3 638 189 59 PHE HE2 H 7.356 . 3 639 189 59 PHE HZ H 7.472 . 1 640 189 59 PHE C C 174.840 . 1 641 189 59 PHE CA C 55.373 . 1 642 189 59 PHE CB C 37.096 . 1 643 189 59 PHE CD1 C 129.274 . 3 644 189 59 PHE CD2 C 129.274 . 3 645 189 59 PHE CE1 C 130.780 . 3 646 189 59 PHE CE2 C 130.780 . 3 647 189 59 PHE CZ C 129.022 . 1 648 189 59 PHE N N 120.601 . 1 649 190 60 ALA H H 8.836 . 1 650 190 60 ALA HA H 5.267 . 1 651 190 60 ALA HB H 2.048 . 1 652 190 60 ALA C C 176.706 . 1 653 190 60 ALA CA C 50.318 . 1 654 190 60 ALA CB C 22.660 . 1 655 190 60 ALA N N 120.662 . 1 656 191 61 ILE H H 8.052 . 1 657 191 61 ILE HA H 3.770 . 1 658 191 61 ILE HB H 1.715 . 1 659 191 61 ILE HG12 H 0.430 . 1 660 191 61 ILE HG13 H 0.430 . 1 661 191 61 ILE HG2 H 0.063 . 1 662 191 61 ILE HD1 H 0.005 . 1 663 191 61 ILE C C 173.421 . 1 664 191 61 ILE CA C 63.012 . 1 665 191 61 ILE CB C 38.369 . 1 666 191 61 ILE CG1 C 28.222 . 1 667 191 61 ILE CG2 C 17.560 . 1 668 191 61 ILE CD1 C 12.324 . 1 669 191 61 ILE N N 119.674 . 1 670 192 62 ASP H H 9.206 . 1 671 192 62 ASP HA H 5.505 . 1 672 192 62 ASP HB2 H 2.995 . 1 673 192 62 ASP HB3 H 2.140 . 1 674 192 62 ASP C C 175.521 . 1 675 192 62 ASP CA C 53.303 . 1 676 192 62 ASP CB C 46.059 . 1 677 192 62 ASP N N 122.535 . 1 678 193 63 ALA H H 8.107 . 1 679 193 63 ALA HA H 5.063 . 1 680 193 63 ALA HB H 1.585 . 1 681 193 63 ALA C C 176.735 . 1 682 193 63 ALA CA C 50.075 . 1 683 193 63 ALA CB C 21.774 . 1 684 193 63 ALA N N 128.705 . 1 685 194 64 SER H H 9.214 . 1 686 194 64 SER HA H 4.196 . 1 687 194 64 SER HB2 H 3.766 . 1 688 194 64 SER HB3 H 3.683 . 1 689 194 64 SER C C 174.511 . 1 690 194 64 SER CA C 62.171 . 1 691 194 64 SER CB C 62.361 . 1 692 194 64 SER N N 117.766 . 1 693 195 65 HIS H H 9.065 . 1 694 195 65 HIS HA H 5.059 . 1 695 195 65 HIS HB2 H 3.654 . 1 696 195 65 HIS HB3 H 3.291 . 1 697 195 65 HIS HD2 H 7.426 . 1 698 195 65 HIS HE1 H 8.624 . 1 699 195 65 HIS C C 173.267 . 1 700 195 65 HIS CA C 53.397 . 1 701 195 65 HIS CB C 29.735 . 1 702 195 65 HIS CD2 C 119.815 . 1 703 195 65 HIS CE1 C 136.119 . 1 704 195 65 HIS N N 120.303 . 1 705 196 66 GLU H H 8.635 . 1 706 196 66 GLU HA H 4.158 . 1 707 196 66 GLU HB2 H 2.240 . 2 708 196 66 GLU HB3 H 2.240 . 2 709 196 66 GLU HG2 H 2.461 . 2 710 196 66 GLU HG3 H 2.461 . 2 711 196 66 GLU C C 177.101 . 1 712 196 66 GLU CA C 60.020 . 1 713 196 66 GLU CB C 29.962 . 1 714 196 66 GLU CG C 36.846 . 1 715 196 66 GLU N N 118.298 . 1 716 197 67 GLN H H 7.977 . 1 717 197 67 GLN HA H 5.172 . 1 718 197 67 GLN HB2 H 2.290 . 1 719 197 67 GLN HB3 H 2.152 . 1 720 197 67 GLN HG2 H 2.469 . 2 721 197 67 GLN HG3 H 2.469 . 2 722 197 67 GLN CA C 54.342 . 1 723 197 67 GLN CB C 29.684 . 1 724 197 67 GLN N N 114.698 . 1 725 199 69 GLU HA H 5.575 . 1 726 199 69 GLU HB2 H 2.470 . 1 727 199 69 GLU HB3 H 2.115 . 1 728 199 69 GLU HG2 H 2.323 . 1 729 199 69 GLU HG3 H 1.771 . 1 730 199 69 GLU C C 174.870 . 1 731 199 69 GLU CA C 53.713 . 1 732 199 69 GLU CB C 35.347 . 1 733 199 69 GLU CG C 35.308 . 1 734 200 70 THR H H 9.021 . 1 735 200 70 THR HA H 5.509 . 1 736 200 70 THR HB H 4.642 . 1 737 200 70 THR HG2 H 1.498 . 1 738 200 70 THR C C 176.304 . 1 739 200 70 THR CA C 59.873 . 1 740 200 70 THR CB C 70.292 . 1 741 200 70 THR CG2 C 23.994 . 1 742 200 70 THR N N 110.227 . 1 743 201 71 GLN H H 8.795 . 1 744 201 71 GLN HA H 4.629 . 1 745 201 71 GLN HB2 H 2.098 . 2 746 201 71 GLN HB3 H 2.098 . 2 747 201 71 GLN HG2 H 2.511 . 2 748 201 71 GLN HG3 H 2.511 . 2 749 201 71 GLN CA C 54.019 . 1 750 201 71 GLN CB C 34.059 . 1 751 201 71 GLN N N 120.797 . 1 752 202 72 PRO HA H 4.280 . 1 753 202 72 PRO HB2 H 2.199 . 1 754 202 72 PRO HB3 H 1.800 . 1 755 202 72 PRO HG2 H 2.045 . 2 756 202 72 PRO HG3 H 2.045 . 2 757 202 72 PRO HD2 H 3.955 . 2 758 202 72 PRO HD3 H 3.955 . 2 759 202 72 PRO C C 176.062 . 1 760 202 72 PRO CA C 62.185 . 1 761 202 72 PRO CB C 31.483 . 1 762 202 72 PRO CG C 27.765 . 1 763 202 72 PRO CD C 49.988 . 1 764 203 73 PHE H H 9.811 . 1 765 203 73 PHE HA H 3.954 . 1 766 203 73 PHE HB2 H 3.237 . 1 767 203 73 PHE HB3 H 3.091 . 1 768 203 73 PHE HD1 H 7.355 . 3 769 203 73 PHE HD2 H 7.355 . 3 770 203 73 PHE HE1 H 7.441 . 3 771 203 73 PHE HE2 H 7.441 . 3 772 203 73 PHE HZ H 7.450 . 1 773 203 73 PHE CA C 61.541 . 1 774 203 73 PHE CD1 C 131.176 . 3 775 203 73 PHE CD2 C 131.176 . 3 776 203 73 PHE CE1 C 130.033 . 3 777 203 73 PHE CE2 C 130.033 . 3 778 203 73 PHE CZ C 129.022 . 1 779 203 73 PHE N N 122.548 . 1 780 205 75 PRO HA H 4.119 . 1 781 205 75 PRO HB2 H 2.543 . 1 782 205 75 PRO HB3 H 2.107 . 1 783 205 75 PRO HG2 H 2.199 . 1 784 205 75 PRO HG3 H 1.954 . 1 785 205 75 PRO HD2 H 3.494 . 2 786 205 75 PRO HD3 H 3.494 . 2 787 205 75 PRO C C 176.260 . 1 788 205 75 PRO CA C 63.970 . 1 789 205 75 PRO CB C 32.361 . 1 790 205 75 PRO CG C 26.503 . 1 791 205 75 PRO CD C 51.613 . 1 792 206 76 ASN H H 8.371 . 1 793 206 76 ASN HA H 4.830 . 1 794 206 76 ASN HB2 H 2.978 . 1 795 206 76 ASN HB3 H 2.719 . 1 796 206 76 ASN C C 173.735 . 1 797 206 76 ASN CA C 53.061 . 1 798 206 76 ASN CB C 39.335 . 1 799 206 76 ASN N N 115.485 . 1 800 207 77 ASN H H 7.196 . 1 801 207 77 ASN HA H 5.297 . 1 802 207 77 ASN HB2 H 2.978 . 1 803 207 77 ASN HB3 H 2.515 . 1 804 207 77 ASN CA C 49.169 . 1 805 207 77 ASN CB C 39.247 . 1 806 207 77 ASN N N 116.900 . 1 807 208 78 PRO HA H 4.438 . 1 808 208 78 PRO HB2 H 2.532 . 1 809 208 78 PRO HB3 H 1.928 . 1 810 208 78 PRO HG2 H 2.118 . 2 811 208 78 PRO HG3 H 2.118 . 2 812 208 78 PRO HD2 H 4.035 . 2 813 208 78 PRO HD3 H 4.035 . 2 814 208 78 PRO C C 179.121 . 1 815 208 78 PRO CA C 64.555 . 1 816 208 78 PRO CB C 32.800 . 1 817 208 78 PRO CG C 27.272 . 1 818 208 78 PRO CD C 51.468 . 1 819 209 79 LYS H H 8.015 . 1 820 209 79 LYS HA H 4.262 . 1 821 209 79 LYS HB2 H 2.111 . 1 822 209 79 LYS HB3 H 1.932 . 1 823 209 79 LYS HG2 H 1.460 . 2 824 209 79 LYS HG3 H 1.460 . 2 825 209 79 LYS HD2 H 1.639 . 2 826 209 79 LYS HD3 H 1.639 . 2 827 209 79 LYS HE2 H 3.135 . 2 828 209 79 LYS HE3 H 3.135 . 2 829 209 79 LYS C C 177.471 . 1 830 209 79 LYS CA C 56.368 . 1 831 209 79 LYS CB C 31.491 . 1 832 209 79 LYS CG C 25.923 . 1 833 209 79 LYS CD C 28.940 . 1 834 209 79 LYS CE C 42.459 . 1 835 209 79 LYS N N 113.127 . 1 836 210 80 ARG H H 7.794 . 1 837 210 80 ARG HE H 8.337 . 1 838 210 80 ARG C C 173.563 . 1 839 210 80 ARG CA C 55.870 . 1 840 210 80 ARG CB C 31.403 . 1 841 210 80 ARG CG C 28.737 . 1 842 210 80 ARG CD C 45.317 . 1 843 210 80 ARG N N 118.503 . 1 844 210 80 ARG NE N 86.329 . 1 845 211 81 ALA H H 6.756 . 1 846 211 81 ALA HA H 5.088 . 1 847 211 81 ALA HB H 1.514 . 1 848 211 81 ALA C C 172.451 . 1 849 211 81 ALA CA C 50.778 . 1 850 211 81 ALA CB C 20.019 . 1 851 211 81 ALA N N 122.899 . 1 852 212 82 TRP H H 7.231 . 1 853 212 82 TRP HA H 4.900 . 1 854 212 82 TRP HB2 H 2.961 . 2 855 212 82 TRP HB3 H 2.961 . 2 856 212 82 TRP HD1 H 7.332 . 1 857 212 82 TRP HE1 H 9.114 . 1 858 212 82 TRP HZ2 H 6.999 . 1 859 212 82 TRP HZ3 H 7.166 . 1 860 212 82 TRP HH2 H 6.819 . 1 861 212 82 TRP C C 174.390 . 1 862 212 82 TRP CA C 55.782 . 1 863 212 82 TRP CB C 30.949 . 1 864 212 82 TRP CD1 C 128.650 . 1 865 212 82 TRP CZ2 C 111.703 . 1 866 212 82 TRP CZ3 C 119.397 . 1 867 212 82 TRP CH2 C 123.552 . 1 868 212 82 TRP N N 127.076 . 1 869 212 82 TRP NE1 N 126.034 . 1 870 213 83 ILE H H 9.545 . 1 871 213 83 ILE HA H 5.109 . 1 872 213 83 ILE HB H 2.052 . 1 873 213 83 ILE HG12 H 1.210 . 1 874 213 83 ILE HG13 H 1.210 . 1 875 213 83 ILE HG2 H 0.864 . 1 876 213 83 ILE HD1 H 0.789 . 1 877 213 83 ILE C C 175.012 . 1 878 213 83 ILE CA C 58.388 . 1 879 213 83 ILE CB C 42.115 . 1 880 213 83 ILE CG1 C 25.908 . 1 881 213 83 ILE CG2 C 18.772 . 1 882 213 83 ILE CD1 C 14.144 . 1 883 213 83 ILE N N 115.003 . 1 884 214 84 VAL H H 8.994 . 1 885 214 84 VAL HA H 4.271 . 1 886 214 84 VAL HB H 2.056 . 1 887 214 84 VAL HG1 H 0.843 . 2 888 214 84 VAL HG2 H 0.843 . 2 889 214 84 VAL C C 176.582 . 1 890 214 84 VAL CA C 62.777 . 1 891 214 84 VAL CB C 32.032 . 1 892 214 84 VAL CG1 C 21.252 . 2 893 214 84 VAL CG2 C 21.252 . 2 894 214 84 VAL N N 121.097 . 1 895 215 85 SER H H 8.843 . 1 896 215 85 SER HA H 4.838 . 1 897 215 85 SER HB2 H 3.787 . 1 898 215 85 SER HB3 H 3.362 . 1 899 215 85 SER C C 175.276 . 1 900 215 85 SER CA C 55.695 . 1 901 215 85 SER CB C 62.632 . 1 902 215 85 SER N N 122.901 . 1 903 216 86 GLY H H 9.424 . 1 904 216 86 GLY HA2 H 4.179 . 1 905 216 86 GLY HA3 H 3.754 . 1 906 216 86 GLY C C 174.163 . 1 907 216 86 GLY CA C 47.778 . 1 908 216 86 GLY N N 120.161 . 1 909 217 87 ASN H H 8.883 . 1 910 217 87 ASN HA H 5.280 . 1 911 217 87 ASN HB2 H 3.262 . 1 912 217 87 ASN HB3 H 3.107 . 1 913 217 87 ASN C C 173.812 . 1 914 217 87 ASN CA C 53.208 . 1 915 217 87 ASN CB C 38.955 . 1 916 217 87 ASN N N 126.594 . 1 917 218 88 THR H H 8.056 . 1 918 218 88 THR HA H 5.146 . 1 919 218 88 THR HB H 4.471 . 1 920 218 88 THR HG2 H 1.443 . 1 921 218 88 THR C C 172.407 . 1 922 218 88 THR CA C 59.748 . 1 923 218 88 THR CB C 73.094 . 1 924 218 88 THR CG2 C 22.543 . 1 925 218 88 THR N N 109.604 . 1 926 219 89 ILE H H 9.127 . 1 927 219 89 ILE HA H 5.117 . 1 928 219 89 ILE HB H 1.660 . 1 929 219 89 ILE HG12 H 1.214 . 1 930 219 89 ILE HG13 H 1.214 . 1 931 219 89 ILE HG2 H 0.776 . 1 932 219 89 ILE HD1 H 0.509 . 1 933 219 89 ILE C C 174.654 . 1 934 219 89 ILE CA C 58.593 . 1 935 219 89 ILE CB C 34.945 . 1 936 219 89 ILE CG1 C 26.663 . 1 937 219 89 ILE CG2 C 18.801 . 1 938 219 89 ILE N N 123.104 . 1 939 220 90 ALA H H 8.995 . 1 940 220 90 ALA HA H 5.572 . 1 941 220 90 ALA HB H 1.414 . 1 942 220 90 ALA C C 175.093 . 1 943 220 90 ALA CA C 50.141 . 1 944 220 90 ALA CB C 24.313 . 1 945 220 90 ALA N N 128.300 . 1 946 221 91 GLN H H 8.124 . 1 947 221 91 GLN HA H 2.978 . 1 948 221 91 GLN HB2 H 2.190 . 1 949 221 91 GLN HB3 H 1.293 . 1 950 221 91 GLN HG2 H 1.877 . 1 951 221 91 GLN HG3 H 1.481 . 1 952 221 91 GLN C C 178.027 . 1 953 221 91 GLN CA C 55.651 . 1 954 221 91 GLN CB C 27.848 . 1 955 221 91 GLN CG C 33.865 . 1 956 221 91 GLN N N 125.342 . 1 957 222 92 LEU H H 8.445 . 1 958 222 92 LEU HA H 3.708 . 1 959 222 92 LEU HB2 H 1.910 . 1 960 222 92 LEU HB3 H 1.218 . 1 961 222 92 LEU HG H 1.548 . 1 962 222 92 LEU HD1 H 0.897 . 2 963 222 92 LEU HD2 H 0.897 . 2 964 222 92 LEU C C 178.817 . 1 965 222 92 LEU CA C 59.551 . 1 966 222 92 LEU CB C 42.576 . 1 967 222 92 LEU CG C 26.931 . 1 968 222 92 LEU CD1 C 25.597 . 1 969 222 92 LEU CD2 C 24.436 . 1 970 222 92 LEU N N 130.167 . 1 971 223 93 SER H H 8.308 . 1 972 223 93 SER HA H 4.414 . 1 973 223 93 SER HB2 H 3.799 . 2 974 223 93 SER HB3 H 3.799 . 2 975 223 93 SER C C 174.273 . 1 976 223 93 SER CA C 58.578 . 1 977 223 93 SER CB C 63.905 . 1 978 223 93 SER N N 108.102 . 1 979 224 94 ASP H H 7.350 . 1 980 224 94 ASP HA H 4.628 . 1 981 224 94 ASP HB2 H 2.585 . 2 982 224 94 ASP HB3 H 2.585 . 2 983 224 94 ASP C C 174.602 . 1 984 224 94 ASP CA C 54.114 . 1 985 224 94 ASP CB C 40.461 . 1 986 224 94 ASP N N 120.695 . 1 987 225 95 ARG H H 8.677 . 1 988 225 95 ARG HA H 4.220 . 1 989 225 95 ARG HB2 H 1.937 . 1 990 225 95 ARG HB3 H 1.830 . 1 991 225 95 ARG HG2 H 1.643 . 2 992 225 95 ARG HG3 H 1.643 . 2 993 225 95 ARG HD2 H 3.286 . 1 994 225 95 ARG HD3 H 3.115 . 1 995 225 95 ARG HE H 7.404 . 1 996 225 95 ARG C C 175.429 . 1 997 225 95 ARG CA C 57.349 . 1 998 225 95 ARG CB C 28.989 . 1 999 225 95 ARG CG C 27.381 . 1 1000 225 95 ARG CD C 42.583 . 1 1001 225 95 ARG N N 121.498 . 1 1002 225 95 ARG NE N 84.747 . 1 1003 226 96 ASP H H 7.661 . 1 1004 226 96 ASP HA H 4.808 . 1 1005 226 96 ASP HB2 H 2.912 . 1 1006 226 96 ASP HB3 H 2.677 . 1 1007 226 96 ASP C C 174.449 . 1 1008 226 96 ASP CA C 54.700 . 1 1009 226 96 ASP CB C 42.042 . 1 1010 226 96 ASP N N 114.902 . 1 1011 227 97 ASN H H 8.318 . 1 1012 227 97 ASN HA H 4.927 . 1 1013 227 97 ASN HB2 H 3.279 . 1 1014 227 97 ASN HB3 H 2.512 . 1 1015 227 97 ASN C C 173.168 . 1 1016 227 97 ASN CA C 53.120 . 1 1017 227 97 ASN CB C 39.686 . 1 1018 227 97 ASN N N 122.968 . 1 1019 228 98 VAL H H 8.339 . 1 1020 228 98 VAL HA H 6.036 . 1 1021 228 98 VAL HB H 2.967 . 1 1022 228 98 VAL HG1 H 0.984 . 1 1023 228 98 VAL HG2 H 0.796 . 1 1024 228 98 VAL C C 175.890 . 1 1025 228 98 VAL CA C 58.102 . 1 1026 228 98 VAL CB C 35.054 . 1 1027 228 98 VAL CG1 C 22.006 . 1 1028 228 98 VAL CG2 C 20.106 . 1 1029 228 98 VAL N N 115.497 . 1 1030 229 99 LEU H H 8.603 . 1 1031 229 99 LEU HA H 4.812 . 1 1032 229 99 LEU HB2 H 1.528 . 1 1033 229 99 LEU HB3 H 0.998 . 1 1034 229 99 LEU HG H 1.359 . 1 1035 229 99 LEU HD1 H 0.066 . 1 1036 229 99 LEU HD2 H -0.340 . 1 1037 229 99 LEU C C 178.239 . 1 1038 229 99 LEU CA C 54.144 . 1 1039 229 99 LEU CB C 42.218 . 1 1040 229 99 LEU CG C 25.473 . 1 1041 229 99 LEU CD1 C 21.209 . 2 1042 229 99 LEU CD2 C 21.209 . 2 1043 229 99 LEU N N 117.502 . 1 1044 230 100 GLY H H 9.042 . 1 1045 230 100 GLY HA2 H 5.035 . 1 1046 230 100 GLY HA3 H 3.642 . 1 1047 230 100 GLY C C 171.837 . 1 1048 230 100 GLY CA C 46.541 . 1 1049 230 100 GLY N N 104.106 . 1 1050 231 101 VAL H H 8.470 . 1 1051 231 101 VAL HA H 4.575 . 1 1052 231 101 VAL HB H 1.941 . 1 1053 231 101 VAL HG1 H 1.173 . 1 1054 231 101 VAL HG2 H 0.997 . 1 1055 231 101 VAL C C 175.393 . 1 1056 231 101 VAL CA C 62.500 . 1 1057 231 101 VAL CB C 34.140 . 1 1058 231 101 VAL CG1 C 22.514 . 2 1059 231 101 VAL CG2 C 22.514 . 2 1060 231 101 VAL N N 120.990 . 1 1061 232 102 ILE H H 8.847 . 1 1062 232 102 ILE HA H 4.348 . 1 1063 232 102 ILE HB H 1.462 . 1 1064 232 102 ILE HG12 H 1.220 . 1 1065 232 102 ILE HG13 H 1.220 . 1 1066 232 102 ILE HG2 H 0.924 . 1 1067 232 102 ILE HD1 H 0.624 . 1 1068 232 102 ILE C C 175.005 . 1 1069 232 102 ILE CA C 59.375 . 1 1070 232 102 ILE CB C 39.020 . 1 1071 232 102 ILE CG1 C 27.098 . 1 1072 232 102 ILE CG2 C 17.539 . 1 1073 232 102 ILE CD1 C 12.447 . 1 1074 232 102 ILE N N 127.304 . 1 1075 233 103 LYS H H 8.461 . 1 1076 233 103 LYS HA H 4.300 . 1 1077 233 103 LYS HB2 H 1.885 . 2 1078 233 103 LYS HB3 H 1.885 . 2 1079 233 103 LYS HG2 H 1.572 . 2 1080 233 103 LYS HG3 H 1.572 . 2 1081 233 103 LYS HD2 H 1.839 . 2 1082 233 103 LYS HD3 H 1.839 . 2 1083 233 103 LYS HE2 H 3.132 . 2 1084 233 103 LYS HE3 H 3.132 . 2 1085 233 103 LYS C C 176.541 . 1 1086 233 103 LYS CA C 57.086 . 1 1087 233 103 LYS CB C 33.262 . 1 1088 233 103 LYS CG C 24.995 . 1 1089 233 103 LYS CD C 29.854 . 1 1090 233 103 LYS CE C 42.097 . 1 1091 233 103 LYS N N 125.608 . 1 1092 234 104 SER H H 8.663 . 1 1093 234 104 SER HA H 4.716 . 1 1094 234 104 SER HB2 H 3.932 . 2 1095 234 104 SER HB3 H 3.932 . 2 1096 234 104 SER C C 174.720 . 1 1097 234 104 SER CA C 57.517 . 1 1098 234 104 SER CB C 64.848 . 1 1099 234 104 SER N N 117.798 . 1 1100 235 105 ASP H H 8.779 . 1 1101 235 105 ASP HA H 4.787 . 1 1102 235 105 ASP HB2 H 2.819 . 2 1103 235 105 ASP HB3 H 2.819 . 2 1104 235 105 ASP C C 176.549 . 1 1105 235 105 ASP CA C 54.715 . 1 1106 235 105 ASP CB C 41.457 . 1 1107 235 105 ASP N N 124.295 . 1 1108 236 106 LYS H H 8.675 . 1 1109 236 106 LYS HA H 4.408 . 1 1110 236 106 LYS HB2 H 2.060 . 2 1111 236 106 LYS HB3 H 2.060 . 2 1112 236 106 LYS HG2 H 1.522 . 2 1113 236 106 LYS HG3 H 1.522 . 2 1114 236 106 LYS HD2 H 1.847 . 2 1115 236 106 LYS HD3 H 1.847 . 2 1116 236 106 LYS HE2 H 3.123 . 2 1117 236 106 LYS HE3 H 3.123 . 2 1118 236 106 LYS C C 177.215 . 1 1119 236 106 LYS CA C 56.704 . 1 1120 236 106 LYS CB C 32.252 . 1 1121 236 106 LYS CG C 24.842 . 1 1122 236 106 LYS CD C 29.484 . 1 1123 236 106 LYS CE C 42.220 . 1 1124 236 106 LYS N N 119.002 . 1 1125 237 107 GLY H H 8.496 . 1 1126 237 107 GLY HA2 H 4.166 . 1 1127 237 107 GLY HA3 H 3.961 . 1 1128 237 107 GLY C C 173.929 . 1 1129 237 107 GLY CA C 45.730 . 1 1130 237 107 GLY N N 109.028 . 1 1131 238 108 ALA H H 7.787 . 1 1132 238 108 ALA HA H 4.716 . 1 1133 238 108 ALA HB H 1.622 . 1 1134 238 108 ALA C C 177.258 . 1 1135 238 108 ALA CA C 51.744 . 1 1136 238 108 ALA CB C 20.487 . 1 1137 238 108 ALA N N 122.600 . 1 1138 239 109 SER H H 8.823 . 1 1139 239 109 SER HA H 4.733 . 1 1140 239 109 SER HB2 H 4.508 . 1 1141 239 109 SER HB3 H 4.124 . 1 1142 239 109 SER C C 174.259 . 1 1143 239 109 SER CA C 59.236 . 1 1144 239 109 SER CB C 63.758 . 1 1145 239 109 SER N N 116.978 . 1 1146 240 110 ALA H H 9.185 . 1 1147 240 110 ALA HA H 4.512 . 1 1148 240 110 ALA HB H 1.578 . 1 1149 240 110 ALA C C 176.285 . 1 1150 240 110 ALA CA C 53.398 . 1 1151 240 110 ALA CB C 19.331 . 1 1152 240 110 ALA N N 129.230 . 1 1153 241 111 HIS H H 8.336 . 1 1154 241 111 HIS HA H 5.390 . 1 1155 241 111 HIS HB2 H 3.567 . 1 1156 241 111 HIS HB3 H 3.380 . 1 1157 241 111 HIS HD2 H 7.361 . 1 1158 241 111 HIS HE1 H 8.672 . 1 1159 241 111 HIS C C 172.093 . 1 1160 241 111 HIS CA C 54.400 . 1 1161 241 111 HIS CB C 31.337 . 1 1162 241 111 HIS CD2 C 119.542 . 1 1163 241 111 HIS CE1 C 136.781 . 1 1164 241 111 HIS N N 114.804 . 1 1165 242 112 ILE H H 8.352 . 1 1166 242 112 ILE HA H 5.494 . 1 1167 242 112 ILE HB H 1.864 . 1 1168 242 112 ILE HG12 H 1.414 . 1 1169 242 112 ILE HG13 H 1.414 . 1 1170 242 112 ILE HG2 H 0.963 . 1 1171 242 112 ILE HD1 H 0.863 . 1 1172 242 112 ILE C C 175.100 . 1 1173 242 112 ILE CA C 58.958 . 1 1174 242 112 ILE CB C 39.746 . 1 1175 242 112 ILE N N 119.499 . 1 1176 243 113 CYS H H 9.043 . 1 1177 243 113 CYS HA H 5.215 . 1 1178 243 113 CYS HB2 H 3.463 . 1 1179 243 113 CYS HB3 H 2.813 . 1 1180 243 113 CYS C C 171.464 . 1 1181 243 113 CYS CA C 56.786 . 1 1182 243 113 CYS CB C 33.079 . 1 1183 243 113 CYS N N 123.997 . 1 1184 244 114 ALA H H 9.098 . 1 1185 244 114 ALA HA H 5.506 . 1 1186 244 114 ALA HB H 1.411 . 1 1187 244 114 ALA C C 177.346 . 1 1188 244 114 ALA CA C 51.209 . 1 1189 244 114 ALA CB C 22.045 . 1 1190 244 114 ALA N N 124.096 . 1 1191 245 115 TRP H H 9.345 . 1 1192 245 115 TRP HA H 5.027 . 1 1193 245 115 TRP HB2 H 3.718 . 1 1194 245 115 TRP HB3 H 3.551 . 1 1195 245 115 TRP HD1 H 7.489 . 1 1196 245 115 TRP HE1 H 10.048 . 1 1197 245 115 TRP HZ2 H 7.400 . 1 1198 245 115 TRP HZ3 H 7.360 . 1 1199 245 115 TRP HH2 H 6.906 . 1 1200 245 115 TRP C C 173.798 . 1 1201 245 115 TRP CA C 57.292 . 1 1202 245 115 TRP CB C 30.654 . 1 1203 245 115 TRP CD1 C 130.020 . 1 1204 245 115 TRP CZ2 C 114.074 . 1 1205 245 115 TRP CZ3 C 120.192 . 1 1206 245 115 TRP CH2 C 123.704 . 1 1207 245 115 TRP N N 123.725 . 1 1208 245 115 TRP NE1 N 129.098 . 1 1209 246 116 LYS H H 8.107 . 1 1210 246 116 LYS HA H 4.868 . 1 1211 246 116 LYS HB2 H 2.027 . 1 1212 246 116 LYS HB3 H 1.918 . 1 1213 246 116 LYS HG2 H 1.649 . 2 1214 246 116 LYS HG3 H 1.649 . 2 1215 246 116 LYS HD2 H 1.810 . 2 1216 246 116 LYS HD3 H 1.810 . 2 1217 246 116 LYS HE2 H 3.119 . 2 1218 246 116 LYS HE3 H 3.119 . 2 1219 246 116 LYS C C 178.897 . 1 1220 246 116 LYS CA C 56.273 . 1 1221 246 116 LYS CB C 33.005 . 1 1222 246 116 LYS CG C 24.944 . 1 1223 246 116 LYS N N 119.104 . 1 1224 247 117 GLN H H 9.013 . 1 1225 247 117 GLN HA H 4.043 . 1 1226 247 117 GLN HB2 H 2.120 . 2 1227 247 117 GLN HB3 H 2.120 . 2 1228 247 117 GLN HG2 H 2.637 . 2 1229 247 117 GLN HG3 H 2.637 . 2 1230 247 117 GLN C C 176.395 . 1 1231 247 117 GLN CA C 57.437 . 1 1232 247 117 GLN CB C 30.467 . 1 1233 247 117 GLN CG C 34.111 . 1 1234 247 117 GLN N N 126.002 . 1 1235 248 118 HIS H H 9.733 . 1 1236 248 118 HIS HA H 5.044 . 1 1237 248 118 HIS HB2 H 3.720 . 1 1238 248 118 HIS HB3 H 3.353 . 1 1239 248 118 HIS HD2 H 7.635 . 1 1240 248 118 HIS HE1 H 8.769 . 1 1241 248 118 HIS C C 176.980 . 1 1242 248 118 HIS CA C 55.658 . 1 1243 248 118 HIS CB C 31.001 . 1 1244 248 118 HIS CD2 C 120.854 . 1 1245 248 118 HIS CE1 C 136.598 . 1 1246 248 118 HIS N N 127.200 . 1 1247 249 119 GLY H H 9.452 . 1 1248 249 119 GLY HA2 H 4.199 . 1 1249 249 119 GLY HA3 H 3.811 . 1 1250 249 119 GLY C C 174.763 . 1 1251 249 119 GLY CA C 46.842 . 1 1252 249 119 GLY N N 110.109 . 1 1253 250 120 GLY H H 9.065 . 1 1254 250 120 GLY HA2 H 4.687 . 1 1255 250 120 GLY HA3 H 3.999 . 1 1256 250 120 GLY CA C 44.340 . 1 1257 250 120 GLY N N 109.210 . 1 1258 251 121 PRO HA H 4.212 . 1 1259 251 121 PRO HB2 H 2.437 . 1 1260 251 121 PRO HB3 H 1.815 . 1 1261 251 121 PRO HG2 H 2.173 . 2 1262 251 121 PRO HG3 H 2.173 . 2 1263 251 121 PRO HD2 H 3.937 . 2 1264 251 121 PRO HD3 H 3.937 . 2 1265 251 121 PRO C C 177.032 . 1 1266 251 121 PRO CA C 65.126 . 1 1267 251 121 PRO CB C 31.996 . 1 1268 251 121 PRO CG C 27.526 . 1 1269 251 121 PRO CD C 50.242 . 1 1270 252 122 ASN H H 8.486 . 1 1271 252 122 ASN HA H 4.280 . 1 1272 252 122 ASN HB2 H 3.730 . 1 1273 252 122 ASN HB3 H 3.161 . 1 1274 252 122 ASN C C 176.256 . 1 1275 252 122 ASN CA C 55.476 . 1 1276 252 122 ASN CB C 36.452 . 1 1277 252 122 ASN N N 113.223 . 1 1278 253 123 GLN H H 7.656 . 1 1279 253 123 GLN HA H 5.094 . 1 1280 253 123 GLN HB2 H 2.531 . 1 1281 253 123 GLN HB3 H 1.929 . 1 1282 253 123 GLN HG2 H 1.761 . 1 1283 253 123 GLN HG3 H 1.652 . 1 1284 253 123 GLN C C 174.485 . 1 1285 253 123 GLN CA C 55.102 . 1 1286 253 123 GLN CB C 30.620 . 1 1287 253 123 GLN CG C 35.301 . 1 1288 253 123 GLN N N 119.496 . 1 1289 254 124 LYS H H 7.215 . 1 1290 254 124 LYS HA H 5.278 . 1 1291 254 124 LYS HB2 H 1.823 . 1 1292 254 124 LYS HB3 H 1.715 . 1 1293 254 124 LYS HG2 H 1.252 . 2 1294 254 124 LYS HG3 H 1.252 . 2 1295 254 124 LYS HD2 H 1.567 . 2 1296 254 124 LYS HD3 H 1.567 . 2 1297 254 124 LYS HE2 H 2.885 . 2 1298 254 124 LYS HE3 H 2.885 . 2 1299 254 124 LYS C C 175.700 . 1 1300 254 124 LYS CA C 55.447 . 1 1301 254 124 LYS CB C 35.325 . 1 1302 254 124 LYS CG C 25.466 . 1 1303 254 124 LYS CD C 29.324 . 1 1304 254 124 LYS CE C 42.235 . 1 1305 254 124 LYS N N 119.899 . 1 1306 255 125 PHE H H 9.306 . 1 1307 255 125 PHE HB2 H 2.871 . 1 1308 255 125 PHE HB3 H 2.304 . 1 1309 255 125 PHE HD1 H 7.058 . 3 1310 255 125 PHE HD2 H 7.058 . 3 1311 255 125 PHE HE1 H 7.142 . 3 1312 255 125 PHE HE2 H 7.142 . 3 1313 255 125 PHE HZ H 6.840 . 1 1314 255 125 PHE C C 173.922 . 1 1315 255 125 PHE CA C 56.902 . 1 1316 255 125 PHE CB C 44.317 . 1 1317 255 125 PHE CD1 C 132.466 . 3 1318 255 125 PHE CD2 C 132.466 . 3 1319 255 125 PHE CE1 C 130.527 . 3 1320 255 125 PHE CE2 C 130.527 . 3 1321 255 125 PHE CZ C 127.943 . 1 1322 255 125 PHE N N 122.808 . 1 1323 256 126 ILE H H 9.825 . 1 1324 256 126 ILE HA H 4.452 . 1 1325 256 126 ILE HB H 1.802 . 1 1326 256 126 ILE HG12 H 1.565 . 1 1327 256 126 ILE HG13 H 1.223 . 1 1328 256 126 ILE HG2 H 1.010 . 1 1329 256 126 ILE HD1 H 0.929 . 1 1330 256 126 ILE C C 174.591 . 1 1331 256 126 ILE CA C 59.837 . 1 1332 256 126 ILE CB C 42.013 . 1 1333 256 126 ILE CG1 C 27.801 . 1 1334 256 126 ILE CG2 C 18.126 . 1 1335 256 126 ILE CD1 C 14.384 . 1 1336 256 126 ILE N N 120.499 . 1 1337 257 127 ILE H H 8.677 . 1 1338 257 127 ILE HA H 5.061 . 1 1339 257 127 ILE HB H 2.044 . 1 1340 257 127 ILE HG12 H 1.625 . 1 1341 257 127 ILE HG13 H 1.221 . 1 1342 257 127 ILE HG2 H 0.533 . 1 1343 257 127 ILE HD1 H 0.606 . 1 1344 257 127 ILE C C 176.443 . 1 1345 257 127 ILE CA C 58.365 . 1 1346 257 127 ILE CB C 36.078 . 1 1347 257 127 ILE CG1 C 26.859 . 1 1348 257 127 ILE CG2 C 17.705 . 1 1349 257 127 ILE CD1 C 11.114 . 1 1350 257 127 ILE N N 126.351 . 1 1351 258 128 GLU H H 8.651 . 1 1352 258 128 GLU HA H 5.040 . 1 1353 258 128 GLU HB2 H 2.165 . 1 1354 258 128 GLU HB3 H 2.067 . 1 1355 258 128 GLU HG2 H 2.405 . 2 1356 258 128 GLU HG3 H 2.405 . 2 1357 258 128 GLU C C 175.272 . 1 1358 258 128 GLU CA C 54.334 . 1 1359 258 128 GLU CB C 34.243 . 1 1360 258 128 GLU CG C 36.418 . 1 1361 258 128 GLU N N 128.402 . 1 1362 259 129 SER H H 9.213 . 1 1363 259 129 SER HA H 4.701 . 1 1364 259 129 SER HB2 H 4.181 . 2 1365 259 129 SER HB3 H 4.181 . 2 1366 259 129 SER C C 174.277 . 1 1367 259 129 SER CA C 60.320 . 1 1368 259 129 SER CB C 64.051 . 1 1369 259 129 SER N N 122.002 . 1 1370 260 130 GLU H H 8.345 . 1 1371 260 130 GLU HA H 4.279 . 1 1372 260 130 GLU HB2 H 2.059 . 2 1373 260 130 GLU HB3 H 2.059 . 2 1374 260 130 GLU HG2 H 2.530 . 1 1375 260 130 GLU HG3 H 2.355 . 1 1376 260 130 GLU CA C 60.100 . 1 1377 260 130 GLU CB C 30.401 . 1 1378 260 130 GLU N N 129.203 . 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aromatic' '3D HCCH-COSY' 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 src _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 1 143 13 LYS H H 7.956 . 1 2 143 13 LYS HA H 4.587 . 1 3 143 13 LYS HB2 H 1.950 . 1 4 143 13 LYS HB3 H 1.855 . 1 5 143 13 LYS HG2 H 1.454 . 1 6 143 13 LYS HG3 H 1.306 . 1 7 143 13 LYS HD2 H 1.613 . 2 8 143 13 LYS HD3 H 1.613 . 2 9 143 13 LYS HE2 H 2.941 . 2 10 143 13 LYS HE3 H 2.941 . 2 11 143 13 LYS C C 174.676 . 1 12 143 13 LYS CA C 55.702 . 1 13 143 13 LYS CB C 34.688 . 1 14 143 13 LYS N N 120.403 . 1 15 144 14 VAL H H 8.899 . 1 16 144 14 VAL HA H 5.860 . 1 17 144 14 VAL HB H 3.229 . 1 18 144 14 VAL HG1 H 1.298 . 1 19 144 14 VAL HG2 H 0.885 . 1 20 144 14 VAL CA C 58.527 . 1 21 144 14 VAL CB C 33.460 . 1 22 144 14 VAL N N 109.620 . 1 23 146 16 ASP H H 9.124 . 1 24 146 16 ASP HA H 5.342 . 1 25 146 16 ASP HB2 H 2.820 . 1 26 146 16 ASP HB3 H 2.615 . 1 27 146 16 ASP C C 174.405 . 1 28 146 16 ASP CA C 53.443 . 1 29 146 16 ASP CB C 46.097 . 1 30 146 16 ASP N N 125.396 . 1 31 147 17 ILE H H 8.444 . 1 32 147 17 ILE HA H 2.871 . 1 33 147 17 ILE HG12 H 1.810 . 1 34 147 17 ILE HG13 H 1.810 . 1 35 147 17 ILE HG2 H 0.993 . 1 36 147 17 ILE HD1 H 0.776 . 1 37 147 17 ILE C C 175.887 . 1 38 147 17 ILE CA C 63.070 . 1 39 147 17 ILE CB C 38.255 . 1 40 147 17 ILE CG2 C 18.743 . 1 41 147 17 ILE N N 123.300 . 1 42 159 29 ILE H H 9.654 . 1 43 159 29 ILE HA H 5.461 . 1 44 159 29 ILE HB H 2.451 . 1 45 159 29 ILE HG12 H 1.337 . 1 46 159 29 ILE HG13 H 1.337 . 1 47 159 29 ILE HG2 H 0.999 . 1 48 159 29 ILE HD1 H 0.970 . 1 49 159 29 ILE C C 176.724 . 1 50 159 29 ILE CA C 59.909 . 1 51 159 29 ILE CB C 42.583 . 1 52 159 29 ILE N N 122.979 . 1 53 160 30 THR H H 7.929 . 1 54 160 30 THR HA H 5.684 . 1 55 160 30 THR HB H 4.250 . 1 56 160 30 THR HG2 H 1.214 . 1 57 160 30 THR C C 174.548 . 1 58 160 30 THR CA C 59.328 . 1 59 160 30 THR CB C 70.036 . 1 60 160 30 THR CG2 C 22.471 . 1 61 160 30 THR N N 105.093 . 1 62 161 31 TRP H H 9.358 . 1 63 161 31 TRP HA H 4.941 . 1 64 161 31 TRP HD1 H 7.799 . 1 65 161 31 TRP HE1 H 10.197 . 1 66 161 31 TRP HZ2 H 7.664 . 1 67 161 31 TRP HZ3 H 7.112 . 1 68 161 31 TRP HH2 H 7.389 . 1 69 161 31 TRP C C 173.103 . 1 70 161 31 TRP CA C 55.264 . 1 71 161 31 TRP CB C 35.605 . 1 72 161 31 TRP CD1 C 128.912 . 1 73 161 31 TRP CZ2 C 114.085 . 1 74 161 31 TRP CZ3 C 121.358 . 1 75 161 31 TRP CH2 C 125.020 . 1 76 161 31 TRP N N 124.104 . 1 77 161 31 TRP NE1 N 131.212 . 1 78 162 32 ASP H H 6.630 . 1 79 162 32 ASP HA H 4.454 . 1 80 162 32 ASP HB2 H 2.569 . 1 81 162 32 ASP HB3 H 2.082 . 1 82 162 32 ASP CA C 55.977 . 1 83 162 32 ASP CB C 41.289 . 1 84 162 32 ASP N N 125.475 . 1 85 163 33 GLN C C 175.971 . 1 86 164 34 LYS H H 10.595 . 1 87 164 34 LYS HA H 4.757 . 1 88 164 34 LYS HB2 H 1.754 . 2 89 164 34 LYS HB3 H 1.754 . 2 90 164 34 LYS HG2 H 1.516 . 2 91 164 34 LYS HG3 H 1.516 . 2 92 164 34 LYS HD2 H 1.658 . 2 93 164 34 LYS HD3 H 1.658 . 2 94 164 34 LYS C C 175.426 . 1 95 164 34 LYS CA C 55.624 . 1 96 164 34 LYS CB C 34.527 . 1 97 164 34 LYS CE C 41.230 . 1 98 164 34 LYS N N 132.087 . 1 99 238 108 ALA C C 177.390 . 1 100 239 109 SER H H 8.765 . 1 101 239 109 SER HA H 4.733 . 1 102 239 109 SER HB2 H 4.512 . 1 103 239 109 SER HB3 H 4.122 . 1 104 239 109 SER C C 174.368 . 1 105 239 109 SER CA C 59.397 . 1 106 239 109 SER CB C 63.582 . 1 107 239 109 SER N N 117.079 . 1 108 240 110 ALA H H 9.089 . 1 109 240 110 ALA HA H 4.510 . 1 110 240 110 ALA HB H 1.582 . 1 111 240 110 ALA C C 176.219 . 1 112 240 110 ALA CA C 53.237 . 1 113 240 110 ALA CB C 19.507 . 1 114 240 110 ALA N N 128.505 . 1 115 241 111 HIS H H 8.263 . 1 116 241 111 HIS HA H 5.396 . 1 117 241 111 HIS HB2 H 3.574 . 1 118 241 111 HIS HB3 H 3.380 . 1 119 241 111 HIS HD2 H 7.361 . 1 120 241 111 HIS HE1 H 8.672 . 1 121 241 111 HIS C C 172.115 . 1 122 241 111 HIS CA C 54.253 . 1 123 241 111 HIS CB C 31.322 . 1 124 241 111 HIS CD2 C 119.542 . 1 125 241 111 HIS CE1 C 136.781 . 1 126 241 111 HIS N N 114.644 . 1 127 242 112 ILE H H 8.276 . 1 128 242 112 ILE HA H 5.494 . 1 129 242 112 ILE HB H 1.866 . 1 130 242 112 ILE HG12 H 1.416 . 2 131 242 112 ILE HG13 H 1.416 . 2 132 242 112 ILE HG2 H 0.963 . 1 133 242 112 ILE HD1 H 0.863 . 1 134 242 112 ILE C C 175.100 . 1 135 242 112 ILE CA C 58.893 . 1 136 242 112 ILE CB C 39.761 . 1 137 242 112 ILE N N 119.233 . 1 138 259 129 SER C C 174.196 . 1 139 260 130 GLU H H 8.291 . 1 140 260 130 GLU HA H 4.275 . 1 141 260 130 GLU CA C 60.109 . 1 142 260 130 GLU CB C 30.440 . 1 143 260 130 GLU N N 129.500 . 1 stop_ save_