data_30019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of UHRF1 Tandem Tudor Domains in a complex with Spacer peptide ; _BMRB_accession_number 30019 _BMRB_flat_file_name bmr30019.str _Entry_type original _Submission_date 2016-02-22 _Accession_date 2016-02-22 _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 Fang J. . . 2 Cheng J. . . 3 Wang J. . . 4 Zhang Q. . . 5 Liu M. . . 6 Gong R. . . 7 Wang P. . . 8 Zhang X. . . 9 Feng Y. . . 10 Lan W. . . 11 Gong Z. . . 12 Tang C. . . 13 Wong J. . . 14 Yang H. . . 15 Cao C. . . 16 Xu Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 822 "13C chemical shifts" 421 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-12 original BMRB . stop_ _Original_release_date 2016-04-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Hemi-methylated DNA opens a closed conformation of UHRF1 to facilitate its histone recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27045799 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fang J. . . 2 Cheng J. . . 3 Wang J. . . 4 Zhang Q. . . 5 Liu M. . . 6 Gong R. . . 7 Wang P. . . 8 Zhang X. . . 9 Feng Y. . . 10 Lan W. . . 11 Gong Z. . . 12 Tang C. . . 13 Wong J. . . 14 Yang H. . . 15 Cao C. . . 16 Xu Y. . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature Communications' _Journal_volume 7 _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 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E3 ubiquitin-protein ligase UHRF1 (E.C.6.3.2.-), Spacer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 'E3 ubiquitin-protein ligase UHRF1' _Molecular_mass 17804.875 _Mol_thiol_state 'all free' _Details 'UHRF1 Tandem Tudor Domains' ############################## # Polymer residue sequence # ############################## _Residue_count 152 _Mol_residue_sequence ; LYKVNEYVDARDTNMGAWFE AQVVRVTRKAPSRDEPCSST SRPALEEDVIYHVKYDDYPE NGVVQMNSRDVRARARTIIK WQDLEVGQVVMLNYNPDNPK ERGFWYDAEISRKRETRTAR ELYANVVLGDDSLNDCRIIF VDEVFKIERPGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 134 LEU 2 135 TYR 3 136 LYS 4 137 VAL 5 138 ASN 6 139 GLU 7 140 TYR 8 141 VAL 9 142 ASP 10 143 ALA 11 144 ARG 12 145 ASP 13 146 THR 14 147 ASN 15 148 MET 16 149 GLY 17 150 ALA 18 151 TRP 19 152 PHE 20 153 GLU 21 154 ALA 22 155 GLN 23 156 VAL 24 157 VAL 25 158 ARG 26 159 VAL 27 160 THR 28 161 ARG 29 162 LYS 30 163 ALA 31 164 PRO 32 165 SER 33 166 ARG 34 167 ASP 35 168 GLU 36 169 PRO 37 170 CYS 38 171 SER 39 172 SER 40 173 THR 41 174 SER 42 175 ARG 43 176 PRO 44 177 ALA 45 178 LEU 46 179 GLU 47 180 GLU 48 181 ASP 49 182 VAL 50 183 ILE 51 184 TYR 52 185 HIS 53 186 VAL 54 187 LYS 55 188 TYR 56 189 ASP 57 190 ASP 58 191 TYR 59 192 PRO 60 193 GLU 61 194 ASN 62 195 GLY 63 196 VAL 64 197 VAL 65 198 GLN 66 199 MET 67 200 ASN 68 201 SER 69 202 ARG 70 203 ASP 71 204 VAL 72 205 ARG 73 206 ALA 74 207 ARG 75 208 ALA 76 209 ARG 77 210 THR 78 211 ILE 79 212 ILE 80 213 LYS 81 214 TRP 82 215 GLN 83 216 ASP 84 217 LEU 85 218 GLU 86 219 VAL 87 220 GLY 88 221 GLN 89 222 VAL 90 223 VAL 91 224 MET 92 225 LEU 93 226 ASN 94 227 TYR 95 228 ASN 96 229 PRO 97 230 ASP 98 231 ASN 99 232 PRO 100 233 LYS 101 234 GLU 102 235 ARG 103 236 GLY 104 237 PHE 105 238 TRP 106 239 TYR 107 240 ASP 108 241 ALA 109 242 GLU 110 243 ILE 111 244 SER 112 245 ARG 113 246 LYS 114 247 ARG 115 248 GLU 116 249 THR 117 250 ARG 118 251 THR 119 252 ALA 120 253 ARG 121 254 GLU 122 255 LEU 123 256 TYR 124 257 ALA 125 258 ASN 126 259 VAL 127 260 VAL 128 261 LEU 129 262 GLY 130 263 ASP 131 264 ASP 132 265 SER 133 266 LEU 134 267 ASN 135 268 ASP 136 269 CYS 137 270 ARG 138 271 ILE 139 272 ILE 140 273 PHE 141 274 VAL 142 275 ASP 143 276 GLU 144 277 VAL 145 278 PHE 146 279 LYS 147 280 ILE 148 281 GLU 149 282 ARG 150 283 PRO 151 284 GLY 152 285 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Spacer _Molecular_mass 1606.849 _Mol_thiol_state 'all free' _Details UHRF1(642-658) _Residue_count 16 _Mol_residue_sequence ; TGKGKWKRKSAGGGPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 642 THR 2 643 GLY 3 644 LYS 4 645 GLY 5 646 LYS 6 647 TRP 7 648 LYS 8 649 ARG 9 650 LYS 10 651 SER 11 652 ALA 12 653 GLY 13 654 GLY 14 655 GLY 15 656 PRO 16 657 SER 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 _Gene_mnemonic $entity_1 human 9606 Eukaryota Metazoa Homo sapiens 'UHRF1, ICBP90, NP95, RNF106' $entity_2 human 9606 Eukaryota Metazoa Homo sapiens . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-13C; U-15N] TTD, 1.2 mM Spacer, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.2 mM 'natural abundance' $entity_1 1.0 mM '[U-13C; U-15N]' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-15N] Spacer, TTD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.0 mM [U-15N] $entity_1 1.0 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_w2_x-filter_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'w2 x-filter TOCSY' _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_1 save_ save_HBCBCGCDHD_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_MQ-CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name MQ-CCH-TOCSY _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_13C-filer_HSQC-NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-filer HSQC-NOESY' _Sample_label $sample_1 save_ save_w1,w2_x-filter_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'w1,w2 x-filter NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH temperature 297.15 . 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_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' 'w2 x-filter TOCSY' HBCBCGCDCEHE HBCBCGCDHD '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' MQ-CCH-TOCSY '3D HCCH-TOCSY' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '13C-filer HSQC-NOESY' 'w1,w2 x-filter NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 134 1 LEU CB C 42.657 0.052 1 2 134 1 LEU CD1 C 24.850 0.000 1 3 134 1 LEU CD2 C 23.730 0.000 1 4 134 1 LEU CG C 26.670 0.000 1 5 134 1 LEU HA H 4.021 0.017 1 6 134 1 LEU HB3 H 1.040 0.008 1 7 134 1 LEU HB2 H 1.380 0.005 1 8 134 1 LEU HD1 H 0.808 0.016 1 9 134 1 LEU HD2 H 0.775 0.002 1 10 134 1 LEU HG H 1.379 0.013 1 11 135 2 TYR CA C 54.172 0.076 1 12 135 2 TYR CB C 38.115 0.000 1 13 135 2 TYR CD1 C 133.008 0.028 1 14 135 2 TYR CE1 C 118.781 0.000 1 15 135 2 TYR CE2 C 118.781 0.000 1 16 135 2 TYR HA H 4.827 0.021 1 17 135 2 TYR HB3 H 2.640 0.033 1 18 135 2 TYR HB2 H 2.354 0.042 1 19 135 2 TYR HD1 H 6.685 0.012 1 20 135 2 TYR HE1 H 6.788 0.003 1 21 135 2 TYR HE2 H 6.788 0.003 1 22 135 2 TYR H H 7.521 0.111 1 23 135 2 TYR N N 117.862 0.012 1 24 136 3 LYS CA C 54.543 0.049 1 25 136 3 LYS CB C 34.972 0.003 1 26 136 3 LYS CD C 28.510 0.000 1 27 136 3 LYS CE C 42.480 0.000 1 28 136 3 LYS CG C 24.900 0.000 1 29 136 3 LYS HA H 4.595 0.026 1 30 136 3 LYS HB2 H 1.925 0.038 1 31 136 3 LYS HB3 H 1.925 0.038 1 32 136 3 LYS HD2 H 1.673 0.006 1 33 136 3 LYS HD3 H 1.673 0.006 1 34 136 3 LYS HE2 H 2.966 0.051 1 35 136 3 LYS HE3 H 2.966 0.051 1 36 136 3 LYS HG3 H 1.538 0.004 1 37 136 3 LYS HG2 H 1.393 0.017 1 38 136 3 LYS H H 8.625 0.037 1 39 136 3 LYS N N 119.551 0.032 1 40 137 4 VAL CA C 66.360 0.016 1 41 137 4 VAL CB C 31.130 0.000 1 42 137 4 VAL CG1 C 21.281 0.001 1 43 137 4 VAL CG2 C 23.365 0.007 1 44 137 4 VAL HA H 3.170 0.019 1 45 137 4 VAL HB H 1.878 0.008 1 46 137 4 VAL HG1 H 0.925 0.005 1 47 137 4 VAL HG2 H 0.894 0.008 1 48 137 4 VAL HG2 H 0.894 0.005 1 49 137 4 VAL H H 8.274 0.024 1 50 137 4 VAL N N 118.992 0.015 1 51 138 5 ASN CA C 55.702 0.028 1 52 138 5 ASN CB C 37.111 0.003 1 53 138 5 ASN HA H 4.253 0.019 1 54 138 5 ASN HB3 H 2.861 0.008 1 55 138 5 ASN HB2 H 3.384 0.026 1 56 138 5 ASN HD21 H 6.810 0.000 1 57 138 5 ASN HD22 H 7.507 0.000 1 58 138 5 ASN H H 8.584 0.033 1 59 138 5 ASN N N 110.300 0.000 1 60 139 6 GLU CA C 58.989 0.115 1 61 139 6 GLU CB C 30.950 0.000 1 62 139 6 GLU CG C 36.980 0.000 1 63 139 6 GLU HA H 4.110 0.006 1 64 139 6 GLU HB3 H 2.273 0.010 1 65 139 6 GLU HB2 H 2.024 0.009 1 66 139 6 GLU HG3 H 2.460 0.002 1 67 139 6 GLU HG2 H 2.284 0.017 1 68 139 6 GLU H H 8.500 0.042 1 69 139 6 GLU N N 122.032 0.031 1 70 140 7 TYR CA C 58.550 0.000 1 71 140 7 TYR CB C 36.413 0.037 1 72 140 7 TYR CD1 C 132.748 0.058 1 73 140 7 TYR CE1 C 118.239 0.059 1 74 140 7 TYR HA H 4.855 0.098 1 75 140 7 TYR HB3 H 2.483 0.000 1 76 140 7 TYR HB2 H 2.805 0.010 1 77 140 7 TYR HD1 H 7.282 0.008 1 78 140 7 TYR HD2 H 7.282 0.008 1 79 140 7 TYR HE1 H 6.805 0.029 1 80 140 7 TYR HE2 H 6.805 0.029 1 81 140 7 TYR H H 8.710 0.021 1 82 140 7 TYR N N 123.721 0.022 1 83 141 8 VAL CA C 57.651 0.054 1 84 141 8 VAL CB C 35.954 0.004 1 85 141 8 VAL CG1 C 21.273 0.022 1 86 141 8 VAL CG2 C 17.158 0.093 1 87 141 8 VAL HA H 4.851 0.011 1 88 141 8 VAL HB H 2.265 0.005 1 89 141 8 VAL HG1 H 0.108 0.005 1 90 141 8 VAL HG2 H 0.307 0.004 1 91 141 8 VAL H H 8.565 0.084 1 92 141 8 VAL N N 115.940 0.070 1 93 141 8 VAL C C 173.166 0.000 1 94 142 9 ASP CA C 54.927 0.016 1 95 142 9 ASP CB C 43.409 0.012 1 96 142 9 ASP HA H 5.631 0.019 1 97 142 9 ASP HB3 H 2.648 0.022 1 98 142 9 ASP HB2 H 2.214 0.011 1 99 142 9 ASP H H 9.089 0.061 1 100 142 9 ASP N N 124.123 0.030 1 101 143 10 ALA CA C 49.904 0.046 1 102 143 10 ALA CB C 22.124 0.064 1 103 143 10 ALA HA H 4.583 0.035 1 104 143 10 ALA HB H 1.271 0.019 1 105 143 10 ALA H H 9.752 0.013 1 106 143 10 ALA N N 124.000 0.039 1 107 144 11 ARG CA C 54.650 0.000 1 108 144 11 ARG CB C 29.890 0.000 1 109 144 11 ARG CD C 43.231 0.069 1 110 144 11 ARG CG C 25.350 0.000 1 111 144 11 ARG HA H 4.086 0.010 1 112 144 11 ARG HB2 H 1.016 0.056 1 113 144 11 ARG HB3 H 1.016 0.056 1 114 144 11 ARG HD3 H 2.786 0.079 1 115 144 11 ARG HD2 H 2.866 0.012 1 116 144 11 ARG HG2 H 1.526 0.003 1 117 144 11 ARG HG3 H 1.525 0.003 1 118 144 11 ARG H H 8.911 0.032 1 119 144 11 ARG N N 127.828 0.063 1 120 145 12 ASP CA C 53.613 0.059 1 121 145 12 ASP CB C 43.800 0.000 1 122 145 12 ASP HA H 4.539 0.087 1 123 145 12 ASP HB2 H 2.690 0.005 1 124 145 12 ASP HB3 H 2.690 0.005 1 125 145 12 ASP H H 8.569 0.040 1 126 145 12 ASP N N 125.675 0.000 1 127 146 13 THR CA C 64.825 0.094 1 128 146 13 THR CB C 68.668 0.025 1 129 146 13 THR CG2 C 21.831 0.097 1 130 146 13 THR HA H 3.863 0.003 1 131 146 13 THR HB H 4.230 0.011 1 132 146 13 THR HG2 H 1.237 0.011 1 133 146 13 THR H H 8.338 0.063 1 134 146 13 THR N N 122.302 0.000 1 135 148 15 MET CA C 57.650 0.000 1 136 148 15 MET CB C 36.980 0.000 1 137 148 15 MET CE C 15.870 0.000 1 138 148 15 MET CG C 32.480 0.000 1 139 148 15 MET HA H 4.442 0.022 1 140 148 15 MET HB2 H 1.933 0.026 1 141 148 15 MET HB3 H 1.933 0.026 1 142 148 15 MET HE H 1.603 0.002 1 143 148 15 MET HG2 H 2.565 0.012 1 144 148 15 MET HG3 H 2.565 0.012 1 145 148 15 MET H H 8.558 0.023 1 146 148 15 MET N N 115.758 0.042 1 147 149 16 GLY CA C 45.260 0.000 1 148 149 16 GLY HA3 H 4.182 0.025 1 149 149 16 GLY HA2 H 3.540 0.006 1 150 149 16 GLY H H 8.648 0.025 1 151 149 16 GLY N N 105.459 0.000 1 152 150 17 ALA CA C 54.048 0.002 1 153 150 17 ALA CB C 24.481 0.001 1 154 150 17 ALA HA H 4.574 0.019 1 155 150 17 ALA HB H 0.961 0.077 1 156 150 17 ALA H H 6.255 0.176 1 157 150 17 ALA N N 121.850 0.000 1 158 153 20 GLU CA C 57.435 0.092 1 159 153 20 GLU CB C 31.435 0.049 1 160 153 20 GLU HA H 4.260 0.014 1 161 153 20 GLU HB2 H 1.921 0.003 1 162 153 20 GLU HB3 H 1.921 0.003 1 163 153 20 GLU HG3 H 1.897 0.002 1 164 154 21 ALA CA C 51.750 0.000 1 165 154 21 ALA CB C 23.810 0.114 1 166 154 21 ALA HA H 4.956 0.000 1 167 154 21 ALA HB H 0.877 0.027 1 168 154 21 ALA H H 9.050 0.000 1 169 154 21 ALA N N 126.996 0.000 1 170 155 22 GLN CA C 54.330 0.048 1 171 155 22 GLN CB C 32.830 0.000 1 172 155 22 GLN HA H 5.161 0.004 1 173 155 22 GLN HB2 H 1.805 0.025 1 174 155 22 GLN HB3 H 1.805 0.025 1 175 155 22 GLN HE22 H 6.924 0.000 1 176 155 22 GLN H H 8.698 0.040 1 177 155 22 GLN N N 119.615 0.000 1 178 156 23 VAL CA C 64.110 0.000 1 179 156 23 VAL CB C 31.862 0.056 1 180 156 23 VAL CG1 C 23.120 0.000 1 181 156 23 VAL CG2 C 22.320 0.000 1 182 156 23 VAL HA H 3.984 0.036 1 183 156 23 VAL HB H 2.249 0.022 1 184 156 23 VAL HG1 H 0.947 0.027 1 185 156 23 VAL HG1 H 0.947 0.000 1 186 156 23 VAL HG1 H 0.947 0.007 1 187 156 23 VAL H H 8.392 0.029 1 188 156 23 VAL N N 124.547 0.039 1 189 157 24 VAL CA C 62.401 0.029 1 190 157 24 VAL CB C 33.200 0.078 1 191 157 24 VAL CG1 C 21.305 0.022 1 192 157 24 VAL CG2 C 20.779 0.041 1 193 157 24 VAL HA H 4.475 0.012 1 194 157 24 VAL HB H 2.041 0.039 1 195 157 24 VAL HG1 H 0.882 0.000 1 196 157 24 VAL HG1 H 0.882 0.009 1 197 157 24 VAL HG1 H 0.882 0.016 1 198 157 24 VAL H H 9.769 0.021 1 199 157 24 VAL N N 125.858 0.000 1 200 158 25 ARG CA C 56.237 0.079 1 201 158 25 ARG CB C 33.654 0.100 1 202 158 25 ARG CD C 43.285 0.107 1 203 158 25 ARG CG C 27.450 0.000 1 204 158 25 ARG C C 170.996 0.000 1 205 158 25 ARG HA H 4.390 0.035 1 206 158 25 ARG HB3 H 1.702 0.039 1 207 158 25 ARG HB2 H 1.440 0.017 1 208 158 25 ARG HD2 H 2.704 0.010 1 209 158 25 ARG HD3 H 2.704 0.010 1 210 158 25 ARG HG2 H 1.267 0.009 1 211 158 25 ARG HG3 H 1.267 0.009 1 212 158 25 ARG H H 8.030 0.013 1 213 158 25 ARG N N 119.248 0.084 1 214 159 26 VAL CA C 62.760 0.070 1 215 159 26 VAL CB C 34.200 0.000 1 216 159 26 VAL CG1 C 21.280 0.000 1 217 159 26 VAL CG2 C 21.930 0.000 1 218 159 26 VAL C C 175.661 0.000 1 219 159 26 VAL HA H 4.846 0.016 1 220 159 26 VAL HB H 1.867 0.021 1 221 159 26 VAL HG1 H 1.046 0.006 1 222 159 26 VAL HG2 H 0.700 0.002 1 223 159 26 VAL H H 8.564 0.030 1 224 159 26 VAL N N 124.124 0.021 1 225 160 27 THR CA C 57.918 0.000 1 226 160 27 THR CB C 71.888 0.071 1 227 160 27 THR CG2 C 21.770 0.019 1 228 160 27 THR HA H 4.806 0.022 1 229 160 27 THR HB H 4.246 0.003 1 230 160 27 THR HG2 H 1.048 0.003 1 231 160 27 THR H H 8.617 0.066 1 232 160 27 THR N N 116.228 0.102 1 233 161 28 ARG CA C 54.872 0.061 1 234 161 28 ARG CB C 32.430 0.000 1 235 161 28 ARG CD C 43.450 0.000 1 236 161 28 ARG CG C 27.600 0.000 1 237 161 28 ARG HA H 4.842 0.013 1 238 161 28 ARG HB2 H 1.837 0.002 1 239 161 28 ARG HB3 H 1.837 0.002 1 240 161 28 ARG HD2 H 3.221 0.060 1 241 161 28 ARG HD3 H 3.221 0.060 1 242 161 28 ARG HG2 H 1.621 0.005 1 243 161 28 ARG HG3 H 1.621 0.005 1 244 161 28 ARG H H 8.556 0.060 1 245 161 28 ARG N N 118.563 0.060 1 246 162 29 LYS CA C 56.502 0.058 1 247 162 29 LYS CB C 33.755 0.126 1 248 162 29 LYS CD C 29.347 0.033 1 249 162 29 LYS CE C 42.010 0.000 1 250 162 29 LYS HA H 4.207 0.051 1 251 162 29 LYS HB2 H 1.746 0.014 1 252 162 29 LYS HB3 H 1.746 0.014 1 253 162 29 LYS HD2 H 1.761 0.015 1 254 162 29 LYS HD3 H 1.761 0.015 1 255 162 29 LYS HE2 H 3.041 0.030 1 256 162 29 LYS HE3 H 3.041 0.030 1 257 162 29 LYS H H 8.660 0.034 1 258 162 29 LYS N N 124.550 0.091 1 259 163 30 ALA CA C 50.533 0.091 1 260 163 30 ALA CB C 18.136 0.005 1 261 163 30 ALA HA H 4.600 0.003 1 262 163 30 ALA HB H 1.376 0.008 1 263 163 30 ALA H H 8.512 0.023 1 264 163 30 ALA N N 127.459 0.034 1 265 165 32 SER CA C 58.255 0.085 1 266 165 32 SER CB C 64.026 0.038 1 267 165 32 SER HA H 4.474 0.021 1 268 165 32 SER HB2 H 3.879 0.006 1 269 165 32 SER HB3 H 3.879 0.006 1 270 165 32 SER H H 8.593 0.022 1 271 165 32 SER N N 116.548 0.032 1 272 166 33 ARG CA C 56.632 0.038 1 273 166 33 ARG CB C 30.848 0.077 1 274 166 33 ARG CD C 43.875 0.043 1 275 166 33 ARG CG C 26.750 0.000 1 276 166 33 ARG HA H 4.361 0.012 1 277 166 33 ARG HB3 H 1.892 0.006 1 278 166 33 ARG HB2 H 1.759 0.038 1 279 166 33 ARG HD2 H 3.209 0.013 1 280 166 33 ARG HD3 H 3.209 0.013 1 281 166 33 ARG HG2 H 1.646 0.008 1 282 166 33 ARG HG3 H 1.646 0.008 1 283 166 33 ARG H H 8.478 0.024 1 284 166 33 ARG N N 122.792 0.045 1 285 167 34 ASP CA C 54.436 0.073 1 286 167 34 ASP CB C 41.101 0.018 1 287 167 34 ASP HA H 4.619 0.014 1 288 167 34 ASP HB3 H 2.580 0.017 1 289 167 34 ASP HB2 H 2.717 0.005 1 290 167 34 ASP H H 8.364 0.068 1 291 167 34 ASP N N 120.836 0.046 1 292 168 35 GLU CA C 54.409 0.000 1 293 168 35 GLU H H 8.045 0.004 1 294 168 35 GLU N N 121.331 0.015 1 295 170 37 CYS CA C 58.527 0.042 1 296 170 37 CYS CB C 28.020 0.052 1 297 170 37 CYS HA H 4.522 0.010 1 298 170 37 CYS HB2 H 2.976 0.005 1 299 170 37 CYS HB3 H 2.976 0.005 1 300 170 37 CYS H H 8.544 0.039 1 301 170 37 CYS N N 119.155 0.066 1 302 171 38 SER CA C 57.915 0.000 1 303 171 38 SER H H 8.587 0.015 1 304 171 38 SER N N 117.050 0.013 1 305 172 39 SER CA C 58.819 0.087 1 306 172 39 SER CB C 63.775 0.096 1 307 172 39 SER HA H 4.501 0.020 1 308 172 39 SER HB3 H 3.987 0.002 1 309 172 39 SER HB2 H 3.877 0.018 1 310 173 40 THR CA C 61.986 0.073 1 311 173 40 THR CB C 69.518 0.070 1 312 173 40 THR CG2 C 21.874 0.014 1 313 173 40 THR HA H 4.338 0.020 1 314 173 40 THR HB H 4.231 0.000 1 315 173 40 THR HG2 H 1.133 0.077 1 316 173 40 THR H H 8.155 0.016 1 317 173 40 THR N N 114.428 0.051 1 318 174 41 SER CA C 58.405 0.052 1 319 174 41 SER CB C 63.769 0.122 1 320 174 41 SER HA H 4.474 0.024 1 321 174 41 SER HB2 H 3.882 0.007 1 322 174 41 SER HB3 H 3.882 0.007 1 323 174 41 SER H H 8.190 0.019 1 324 174 41 SER N N 117.712 0.026 1 325 175 42 ARG CA C 54.287 0.091 1 326 175 42 ARG CB C 30.091 0.087 1 327 175 42 ARG CD C 43.424 0.026 1 328 175 42 ARG CG C 26.700 0.000 1 329 175 42 ARG HA H 4.694 0.062 1 330 175 42 ARG HB3 H 1.887 0.004 1 331 175 42 ARG HB2 H 1.758 0.007 1 332 175 42 ARG HD2 H 3.204 0.002 1 333 175 42 ARG HD3 H 3.204 0.002 1 334 175 42 ARG HG2 H 1.645 0.017 1 335 175 42 ARG HG3 H 1.645 0.017 1 336 175 42 ARG H H 8.287 0.021 1 337 175 42 ARG N N 123.476 0.030 1 338 177 44 ALA CA C 52.539 0.057 1 339 177 44 ALA CB C 19.236 0.072 1 340 177 44 ALA HA H 4.310 0.020 1 341 177 44 ALA HB H 1.388 0.009 1 342 177 44 ALA H H 8.446 0.021 1 343 177 44 ALA N N 124.193 0.030 1 344 178 45 LEU CA C 55.404 0.149 1 345 178 45 LEU CB C 42.457 0.035 1 346 178 45 LEU CD1 C 25.190 0.000 1 347 178 45 LEU CD2 C 23.446 0.023 1 348 178 45 LEU CG C 23.658 0.000 1 349 178 45 LEU HA H 4.365 0.018 1 350 178 45 LEU HB2 H 1.656 0.017 1 351 178 45 LEU HB3 H 1.656 0.017 1 352 178 45 LEU HD1 H 0.919 0.000 1 353 178 45 LEU HD2 H 0.898 0.008 1 354 178 45 LEU HG H 1.655 0.000 1 355 178 45 LEU H H 8.363 0.040 1 356 178 45 LEU N N 121.165 0.034 1 357 179 46 GLU CA C 57.196 0.037 1 358 179 46 GLU CB C 29.606 0.133 1 359 179 46 GLU CG C 36.360 0.000 1 360 179 46 GLU HA H 4.287 0.011 1 361 179 46 GLU HB2 H 2.057 0.007 1 362 179 46 GLU HB3 H 2.057 0.007 1 363 179 46 GLU HG2 H 2.263 0.010 1 364 179 46 GLU HG3 H 2.263 0.010 1 365 179 46 GLU H H 8.525 0.023 1 366 179 46 GLU N N 120.410 0.045 1 367 180 47 GLU CA C 57.277 0.040 1 368 180 47 GLU CB C 30.127 0.060 1 369 180 47 GLU CG C 36.329 0.129 1 370 180 47 GLU HA H 4.288 0.009 1 371 180 47 GLU HB3 H 2.055 0.005 1 372 180 47 GLU HB2 H 1.904 0.009 1 373 180 47 GLU HG2 H 2.292 0.011 1 374 180 47 GLU HG3 H 2.292 0.011 1 375 180 47 GLU H H 8.448 0.032 1 376 180 47 GLU N N 119.678 0.049 1 377 181 48 ASP CA C 54.272 0.037 1 378 181 48 ASP CB C 42.067 0.000 1 379 181 48 ASP HA H 4.806 0.000 1 380 181 48 ASP HB2 H 2.751 0.000 1 381 181 48 ASP HB3 H 2.751 0.000 1 382 181 48 ASP H H 8.146 0.007 1 383 181 48 ASP N N 116.946 0.015 1 384 182 49 VAL CA C 61.937 0.078 1 385 182 49 VAL CB C 33.861 0.033 1 386 182 49 VAL CG1 C 21.812 0.077 1 387 182 49 VAL CG2 C 21.200 0.029 1 388 182 49 VAL HA H 4.311 0.019 1 389 182 49 VAL HB H 1.774 0.021 1 390 182 49 VAL HG1 H 0.689 0.016 1 391 182 49 VAL HG2 H 0.385 0.006 1 392 182 49 VAL H H 7.802 0.032 1 393 182 49 VAL N N 119.577 0.000 1 394 183 50 ILE CA C 59.013 0.030 1 395 183 50 ILE CB C 39.114 0.069 1 396 183 50 ILE CD1 C 12.181 0.033 1 397 183 50 ILE CG1 C 27.003 0.074 1 398 183 50 ILE CG2 C 17.246 0.072 1 399 183 50 ILE HA H 4.331 0.024 1 400 183 50 ILE HB H 1.712 0.023 1 401 183 50 ILE HD1 H 0.684 0.007 1 402 183 50 ILE HG2 H 1.000 0.004 1 403 183 50 ILE HG12 H 1.020 0.011 1 404 183 50 ILE HG2 H 1.287 0.019 1 405 183 50 ILE HG2 H 0.446 0.018 1 406 183 50 ILE H H 8.681 0.052 1 407 183 50 ILE N N 125.654 0.036 1 408 184 51 TYR CA C 57.860 0.000 1 409 184 51 TYR CB C 41.745 0.000 1 410 184 51 TYR C C 173.188 0.000 1 411 184 51 TYR HA H 4.910 0.006 1 412 184 51 TYR HB2 H 2.741 0.018 1 413 184 51 TYR HB3 H 2.741 0.018 1 414 184 51 TYR HD1 H 6.890 0.017 1 415 184 51 TYR HD2 H 6.890 0.017 1 416 184 51 TYR HE1 H 7.096 0.018 1 417 184 51 TYR HE2 H 7.096 0.018 1 418 184 51 TYR H H 8.556 0.033 1 419 184 51 TYR N N 122.401 0.056 1 420 185 52 HIS CA C 54.594 0.058 1 421 185 52 HIS CB C 31.030 0.000 1 422 185 52 HIS CD2 C 114.800 0.000 1 423 185 52 HIS CE1 C 138.141 0.000 1 424 185 52 HIS HA H 5.268 0.005 1 425 185 52 HIS HB3 H 3.030 0.017 1 426 185 52 HIS HB2 H 2.639 0.024 1 427 185 52 HIS HD2 H 6.784 0.066 1 428 185 52 HIS HE1 H 7.365 0.040 1 429 185 52 HIS H H 9.396 0.009 1 430 185 52 HIS N N 124.319 0.005 1 431 186 53 VAL CA C 58.390 0.027 1 432 186 53 VAL CB C 34.350 0.000 1 433 186 53 VAL CG1 C 20.768 0.055 1 434 186 53 VAL CG2 C 18.679 0.103 1 435 186 53 VAL HA H 5.468 0.026 1 436 186 53 VAL HB H 1.728 0.026 1 437 186 53 VAL HG2 H 0.398 0.000 1 438 186 53 VAL HG2 H 0.588 0.011 1 439 186 53 VAL HG2 H 0.361 0.005 1 440 186 53 VAL H H 9.376 0.027 1 441 186 53 VAL N N 117.984 0.028 1 442 187 54 LYS CA C 54.053 0.019 1 443 187 54 LYS CB C 35.806 0.132 1 444 187 54 LYS CD C 29.574 0.080 1 445 187 54 LYS CE C 42.000 0.000 1 446 187 54 LYS CG C 24.430 0.000 1 447 187 54 LYS HA H 4.849 0.022 1 448 187 54 LYS HB3 H 1.676 0.016 1 449 187 54 LYS HB2 H 1.639 0.000 1 450 187 54 LYS HD2 H 1.665 0.005 1 451 187 54 LYS HD3 H 1.665 0.005 1 452 187 54 LYS HE2 H 2.976 0.038 1 453 187 54 LYS HE3 H 2.976 0.038 1 454 187 54 LYS HG2 H 1.411 0.032 1 455 187 54 LYS HG3 H 1.411 0.032 1 456 187 54 LYS H H 8.276 0.045 1 457 187 54 LYS N N 117.563 0.000 1 458 188 55 TYR CA C 58.526 0.064 1 459 188 55 TYR CB C 38.975 0.000 1 460 188 55 TYR CD1 C 132.816 0.065 1 461 188 55 TYR CE1 C 117.900 0.000 1 462 188 55 TYR HA H 4.854 0.008 1 463 188 55 TYR HB2 H 3.439 0.100 1 464 188 55 TYR HB3 H 3.439 0.100 1 465 188 55 TYR HD1 H 7.152 0.014 1 466 188 55 TYR HD2 H 7.152 0.014 1 467 188 55 TYR HE1 H 6.608 0.016 1 468 188 55 TYR HE2 H 6.608 0.016 1 469 188 55 TYR H H 9.862 0.030 1 470 188 55 TYR N N 125.321 0.030 1 471 189 56 ASP CA C 57.077 0.077 1 472 189 56 ASP CB C 40.012 0.010 1 473 189 56 ASP HA H 4.436 0.003 1 474 189 56 ASP HB3 H 2.518 0.044 1 475 189 56 ASP HB2 H 2.709 0.015 1 476 189 56 ASP H H 8.907 0.079 1 477 189 56 ASP N N 127.873 0.000 1 478 190 57 ASP CA C 53.846 0.113 1 479 190 57 ASP CB C 41.433 0.120 1 480 190 57 ASP HA H 4.841 0.040 1 481 190 57 ASP HB2 H 2.596 0.013 1 482 190 57 ASP HB3 H 2.584 0.000 1 483 190 57 ASP H H 9.215 0.057 1 484 190 57 ASP N N 113.337 0.037 1 485 193 60 GLU CA C 57.734 0.019 1 486 193 60 GLU CB C 27.574 0.264 1 487 193 60 GLU CG C 35.510 0.000 1 488 193 60 GLU HA H 4.285 0.019 1 489 193 60 GLU HB2 H 2.050 0.060 1 490 193 60 GLU HB3 H 2.050 0.060 1 491 193 60 GLU HG2 H 2.335 0.037 1 492 193 60 GLU HG3 H 2.257 0.015 1 493 193 60 GLU H H 10.526 0.047 1 494 193 60 GLU N N 121.191 0.012 1 495 194 61 ASN CA C 54.862 0.002 1 496 194 61 ASN CB C 39.313 0.011 1 497 194 61 ASN HA H 4.619 0.013 1 498 194 61 ASN HB3 H 2.935 0.000 1 499 194 61 ASN HB2 H 2.796 0.000 1 500 194 61 ASN HD21 H 6.750 0.000 1 501 194 61 ASN HD22 H 7.387 0.000 1 502 194 61 ASN H H 7.857 0.026 1 503 194 61 ASN N N 109.811 0.000 1 504 194 61 ASN ND2 N 110.809 0.003 1 505 195 62 GLY CA C 45.350 0.060 1 506 195 62 GLY HA3 H 3.716 0.000 1 507 195 62 GLY HA2 H 4.063 0.000 1 508 195 62 GLY H H 7.991 0.031 1 509 195 62 GLY N N 106.128 0.047 1 510 196 63 VAL CA C 62.521 0.054 1 511 196 63 VAL CB C 32.430 0.000 1 512 196 63 VAL CG1 C 22.230 0.000 1 513 196 63 VAL CG2 C 23.136 0.093 1 514 196 63 VAL HA H 4.456 0.031 1 515 196 63 VAL HB H 1.942 0.023 1 516 196 63 VAL HG1 H 0.905 0.014 1 517 196 63 VAL HG1 H 0.978 0.010 1 518 196 63 VAL HG2 H 0.891 0.003 1 519 196 63 VAL H H 8.345 0.039 1 520 196 63 VAL N N 121.478 0.072 1 521 197 64 VAL CA C 60.707 0.097 1 522 197 64 VAL CB C 34.625 0.021 1 523 197 64 VAL CG1 C 21.806 0.077 1 524 197 64 VAL CG2 C 20.601 0.073 1 525 197 64 VAL HA H 4.422 0.028 1 526 197 64 VAL HB H 1.872 0.023 1 527 197 64 VAL HG1 H 0.893 0.000 1 528 197 64 VAL HG1 H 0.893 0.004 1 529 197 64 VAL HG1 H 0.893 0.011 1 530 197 64 VAL H H 9.383 0.040 1 531 197 64 VAL N N 127.933 0.000 1 532 198 65 GLN CA C 56.305 0.084 1 533 198 65 GLN CB C 29.103 0.047 1 534 198 65 GLN CG C 34.281 0.051 1 535 198 65 GLN HA H 4.363 0.021 1 536 198 65 GLN HB3 H 1.863 0.009 1 537 198 65 GLN HB2 H 1.665 0.013 1 538 198 65 GLN HE21 H 6.771 0.041 1 539 198 65 GLN HE22 H 7.394 0.024 1 540 198 65 GLN HG3 H 1.865 0.000 1 541 198 65 GLN HG2 H 1.648 0.005 1 542 198 65 GLN H H 8.411 0.028 1 543 198 65 GLN N N 123.544 0.010 1 544 198 65 GLN NE2 N 111.374 0.050 1 545 199 66 MET CA C 53.420 0.052 1 546 199 66 MET CB C 35.260 0.000 1 547 199 66 MET CE C 18.759 0.079 1 548 199 66 MET HA H 4.896 0.020 1 549 199 66 MET HB2 H 2.267 0.041 1 550 199 66 MET HB3 H 2.267 0.041 1 551 199 66 MET HE H 1.954 0.038 1 552 199 66 MET H H 9.307 0.029 1 553 199 66 MET N N 123.835 0.019 1 554 200 67 ASN CA C 53.810 0.000 1 555 200 67 ASN CB C 39.645 0.072 1 556 200 67 ASN HA H 4.965 0.060 1 557 200 67 ASN HB3 H 3.020 0.027 1 558 200 67 ASN HB2 H 2.831 0.012 1 559 200 67 ASN HD21 H 7.391 0.031 1 560 200 67 ASN HD22 H 7.879 0.016 1 561 200 67 ASN H H 9.189 0.030 1 562 200 67 ASN N N 120.357 0.000 1 563 200 67 ASN ND2 N 112.556 0.040 1 564 201 68 SER CA C 58.586 0.042 1 565 201 68 SER CB C 62.717 0.000 1 566 201 68 SER H H 8.787 0.015 1 567 201 68 SER N N 118.599 0.037 1 568 202 69 ARG CA C 57.942 0.020 1 569 202 69 ARG CB C 29.700 0.000 1 570 202 69 ARG CD C 43.570 0.000 1 571 202 69 ARG HA H 4.489 0.011 1 572 202 69 ARG HB2 H 1.981 0.035 1 573 202 69 ARG HB3 H 1.981 0.035 1 574 202 69 ARG HD2 H 3.258 0.001 1 575 202 69 ARG HD3 H 3.258 0.001 1 576 202 69 ARG H H 8.481 0.005 1 577 202 69 ARG N N 117.916 0.044 1 578 203 70 ASP CA C 54.766 0.076 1 579 203 70 ASP CB C 43.340 0.000 1 580 203 70 ASP HA H 4.830 0.000 1 581 203 70 ASP HB2 H 2.748 0.000 1 582 203 70 ASP HB3 H 2.748 0.000 1 583 203 70 ASP H H 8.029 0.013 1 584 203 70 ASP N N 119.385 0.018 1 585 204 71 VAL CA C 61.530 0.000 1 586 204 71 VAL CB C 35.350 0.000 1 587 204 71 VAL CG1 C 22.499 0.029 1 588 204 71 VAL CG2 C 21.764 0.052 1 589 204 71 VAL HA H 4.930 0.016 1 590 204 71 VAL HB H 1.630 0.004 1 591 204 71 VAL HG1 H 0.717 0.011 1 592 204 71 VAL HG2 H 0.085 0.009 1 593 204 71 VAL H H 7.533 0.051 1 594 204 71 VAL N N 117.095 0.013 1 595 205 72 ARG CA C 53.939 0.016 1 596 205 72 ARG CB C 33.365 0.000 1 597 205 72 ARG HA H 4.631 0.060 1 598 205 72 ARG HB2 H 1.782 0.053 1 599 205 72 ARG HB3 H 1.782 0.053 1 600 205 72 ARG HD2 H 3.225 0.023 1 601 205 72 ARG HD3 H 3.225 0.023 1 602 205 72 ARG H H 8.706 0.028 1 603 205 72 ARG N N 120.789 0.000 1 604 206 73 ALA CA C 52.531 0.028 1 605 206 73 ALA CB C 22.293 0.000 1 606 206 73 ALA HA H 3.976 0.000 1 607 206 73 ALA HB H 1.447 0.000 1 608 207 74 ARG CA C 55.930 0.000 1 609 207 74 ARG CB C 29.580 0.000 1 610 207 74 ARG HA H 3.698 0.037 1 611 207 74 ARG HB2 H 1.247 0.023 1 612 207 74 ARG HB3 H 1.247 0.023 1 613 207 74 ARG HG3 H 1.501 0.000 1 614 207 74 ARG H H 7.777 0.153 1 615 207 74 ARG N N 120.610 0.102 1 616 208 75 ALA CA C 53.522 0.073 1 617 208 75 ALA CB C 18.562 0.045 1 618 208 75 ALA HA H 4.132 0.017 1 619 208 75 ALA HB H 0.805 0.052 1 620 208 75 ALA H H 7.871 0.033 1 621 208 75 ALA N N 130.133 0.000 1 622 209 76 ARG CA C 56.650 0.000 1 623 209 76 ARG CB C 33.620 0.000 1 624 209 76 ARG CD C 43.510 0.000 1 625 209 76 ARG CG C 26.300 0.000 1 626 209 76 ARG HA H 4.688 0.031 1 627 209 76 ARG HB2 H 1.834 0.015 1 628 209 76 ARG HB3 H 1.834 0.015 1 629 209 76 ARG HD2 H 3.166 0.032 1 630 209 76 ARG HD3 H 3.166 0.032 1 631 209 76 ARG HG2 H 1.648 0.007 1 632 209 76 ARG HG3 H 1.648 0.007 1 633 210 77 THR CA C 61.991 0.024 1 634 210 77 THR CB C 70.000 0.000 1 635 210 77 THR CG2 C 22.180 0.000 1 636 210 77 THR HA H 4.387 0.074 1 637 210 77 THR HB H 4.062 0.026 1 638 210 77 THR HG2 H 1.149 0.032 1 639 210 77 THR H H 9.554 0.015 1 640 210 77 THR N N 121.392 0.068 1 641 211 78 ILE CA C 60.450 0.061 1 642 211 78 ILE CB C 38.743 0.128 1 643 211 78 ILE CD1 C 11.841 0.051 1 644 211 78 ILE CG1 C 28.190 0.000 1 645 211 78 ILE CG2 C 17.100 0.000 1 646 211 78 ILE HA H 4.062 0.021 1 647 211 78 ILE HB H 1.496 0.029 1 648 211 78 ILE HD1 H 0.350 0.025 1 649 211 78 ILE HG12 H 0.924 0.017 1 650 211 78 ILE HG2 H 0.620 0.063 1 651 211 78 ILE H H 8.250 0.017 1 652 211 78 ILE N N 129.134 0.023 1 653 212 79 ILE CA C 60.823 0.060 1 654 212 79 ILE CB C 38.640 0.094 1 655 212 79 ILE CD1 C 14.066 0.035 1 656 212 79 ILE CG1 C 27.625 0.000 1 657 212 79 ILE CG2 C 18.300 0.000 1 658 212 79 ILE HA H 4.005 0.032 1 659 212 79 ILE HB H 1.505 0.032 1 660 212 79 ILE HD1 H 0.721 0.017 1 661 212 79 ILE HG12 H 0.846 0.007 1 662 212 79 ILE HG13 H 0.857 0.000 1 663 212 79 ILE HG2 H 0.835 0.018 1 664 212 79 ILE H H 8.961 0.074 1 665 212 79 ILE N N 131.211 0.090 1 666 213 80 LYS CA C 56.676 0.033 1 667 213 80 LYS CB C 33.761 0.132 1 668 213 80 LYS CD C 29.610 0.000 1 669 213 80 LYS CE C 42.120 0.000 1 670 213 80 LYS CG C 24.940 0.046 1 671 213 80 LYS HA H 4.210 0.031 1 672 213 80 LYS HB2 H 1.697 0.078 1 673 213 80 LYS HB3 H 1.697 0.078 1 674 213 80 LYS HD2 H 1.698 0.045 1 675 213 80 LYS HD3 H 1.698 0.045 1 676 213 80 LYS HE2 H 2.998 0.034 1 677 213 80 LYS HE3 H 2.998 0.034 1 678 213 80 LYS HG2 H 1.410 0.026 1 679 213 80 LYS HG3 H 1.410 0.026 1 680 213 80 LYS H H 8.742 0.075 1 681 213 80 LYS N N 126.079 0.044 1 682 214 81 TRP CA C 60.490 0.001 1 683 214 81 TRP CB C 30.345 0.000 1 684 214 81 TRP CD1 C 128.292 0.122 1 685 214 81 TRP CH2 C 121.341 0.134 1 686 214 81 TRP CZ2 C 114.104 0.000 1 687 214 81 TRP HA H 4.281 0.028 1 688 214 81 TRP HB3 H 3.129 0.015 1 689 214 81 TRP HB2 H 3.459 0.012 1 690 214 81 TRP HD1 H 7.179 0.007 1 691 214 81 TRP HE3 H 7.347 0.000 1 692 214 81 TRP HH2 H 7.534 0.013 1 693 214 81 TRP H H 9.173 0.056 1 694 214 81 TRP HZ2 H 7.277 0.000 1 695 214 81 TRP N N 121.336 0.000 1 696 215 82 GLN CA C 58.537 0.032 1 697 215 82 GLN CB C 28.177 0.078 1 698 215 82 GLN CG C 33.569 0.003 1 699 215 82 GLN HA H 3.798 0.005 1 700 215 82 GLN HB2 H 2.066 0.007 1 701 215 82 GLN HB3 H 2.066 0.007 1 702 215 82 GLN HE21 H 7.160 0.020 1 703 215 82 GLN HE22 H 7.808 0.035 1 704 215 82 GLN HG2 H 2.455 0.012 1 705 215 82 GLN HG3 H 2.455 0.012 1 706 215 82 GLN H H 9.119 0.042 1 707 215 82 GLN N N 114.431 0.044 1 708 215 82 GLN NE2 N 113.743 0.005 1 709 216 83 ASP CA C 54.742 0.079 1 710 216 83 ASP CB C 42.214 0.074 1 711 216 83 ASP HA H 4.582 0.011 1 712 216 83 ASP HB3 H 2.627 0.037 1 713 216 83 ASP HB2 H 2.713 0.003 1 714 216 83 ASP H H 7.821 0.004 1 715 216 83 ASP N N 117.038 0.003 1 716 217 84 LEU CA C 55.233 0.047 1 717 217 84 LEU CB C 43.277 0.061 1 718 217 84 LEU CD1 C 24.034 0.094 1 719 217 84 LEU CG C 26.890 0.000 1 720 217 84 LEU HA H 4.520 0.024 1 721 217 84 LEU HB2 H 1.292 0.062 1 722 217 84 LEU HB3 H 1.292 0.062 1 723 217 84 LEU HD1 H 0.822 0.012 1 724 217 84 LEU HG H 0.977 0.003 1 725 217 84 LEU H H 6.958 0.024 1 726 217 84 LEU N N 121.943 0.010 1 727 218 85 GLU CA C 54.112 0.016 1 728 218 85 GLU CB C 33.511 0.030 1 729 218 85 GLU HA H 4.567 0.010 1 730 218 85 GLU HB3 H 1.874 0.003 1 731 218 85 GLU HB2 H 1.640 0.006 1 732 218 85 GLU HG2 H 2.180 0.009 1 733 218 85 GLU HG3 H 2.180 0.009 1 734 218 85 GLU H H 8.648 0.000 1 735 219 86 VAL CA C 65.231 0.020 1 736 219 86 VAL CB C 31.341 0.058 1 737 219 86 VAL CG1 C 22.359 0.002 1 738 219 86 VAL CG2 C 21.314 0.033 1 739 219 86 VAL HA H 3.202 0.019 1 740 219 86 VAL HB H 1.892 0.015 1 741 219 86 VAL HG1 H 0.903 0.008 1 742 219 86 VAL HG1 H 0.903 0.002 1 743 219 86 VAL HG1 H 0.903 0.005 1 744 219 86 VAL H H 8.540 0.037 1 745 219 86 VAL N N 122.131 0.053 1 746 220 87 GLY CA C 44.646 0.154 1 747 220 87 GLY HA3 H 4.457 0.000 1 748 220 87 GLY HA2 H 3.758 0.031 1 749 220 87 GLY H H 8.995 0.024 1 750 220 87 GLY N N 116.164 0.020 1 751 221 88 GLN CA C 55.599 0.103 1 752 221 88 GLN CB C 31.232 0.025 1 753 221 88 GLN CG C 34.400 0.000 1 754 221 88 GLN HA H 4.378 0.000 1 755 221 88 GLN HB2 H 2.223 0.019 1 756 221 88 GLN HB3 H 2.223 0.019 1 757 221 88 GLN HE21 H 6.404 0.000 1 758 221 88 GLN HE22 H 7.270 0.000 1 759 221 88 GLN HG2 H 2.381 0.007 1 760 221 88 GLN HG3 H 2.381 0.007 1 761 221 88 GLN H H 7.905 0.005 1 762 221 88 GLN N N 114.848 0.023 1 763 221 88 GLN NE2 N 107.281 0.043 1 764 222 89 VAL CA C 62.255 0.093 1 765 222 89 VAL CB C 30.645 0.030 1 766 222 89 VAL CG1 C 21.320 0.080 1 767 222 89 VAL CG2 C 20.612 0.016 1 768 222 89 VAL HA H 5.177 0.007 1 769 222 89 VAL HB H 1.956 0.007 1 770 222 89 VAL HG1 H 1.002 0.028 1 771 222 89 VAL HG2 H 0.909 0.014 1 772 222 89 VAL H H 8.422 0.025 1 773 222 89 VAL N N 123.780 0.053 1 774 223 90 VAL CA C 59.474 0.032 1 775 223 90 VAL CB C 35.611 0.022 1 776 223 90 VAL CG1 C 22.200 0.000 1 777 223 90 VAL CG2 C 18.300 0.000 1 778 223 90 VAL HA H 4.757 0.032 1 779 223 90 VAL HB H 2.355 0.040 1 780 223 90 VAL HG1 H 0.746 0.025 1 781 223 90 VAL HG2 H 0.832 0.004 1 782 223 90 VAL H H 9.117 0.012 1 783 223 90 VAL N N 121.949 0.023 1 784 224 91 MET CA C 54.600 0.000 1 785 224 91 MET CB C 35.000 0.000 1 786 224 91 MET CG C 32.258 0.082 1 787 224 91 MET HA H 5.799 0.016 1 788 224 91 MET HB2 H 1.663 0.027 1 789 224 91 MET HB3 H 1.663 0.027 1 790 224 91 MET HG2 H 2.555 0.010 1 791 224 91 MET HG3 H 2.555 0.010 1 792 224 91 MET H H 8.923 0.023 1 793 224 91 MET N N 119.810 0.055 1 794 225 92 LEU CA C 53.873 0.027 1 795 225 92 LEU CB C 44.370 0.000 1 796 225 92 LEU CD1 C 27.287 0.013 1 797 225 92 LEU CD2 C 22.300 0.000 1 798 225 92 LEU HA H 5.641 0.063 1 799 225 92 LEU HB2 H 2.147 0.016 1 800 225 92 LEU HB3 H 2.147 0.016 1 801 225 92 LEU HD1 H 0.627 0.009 1 802 225 92 LEU HD2 H 0.842 0.044 1 803 225 92 LEU H H 9.785 0.025 1 804 225 92 LEU N N 123.169 0.000 1 805 226 93 ASN CA C 52.078 0.039 1 806 226 93 ASN HA H 5.011 0.004 1 807 226 93 ASN HB2 H 2.767 0.000 1 808 226 93 ASN HB3 H 2.751 0.000 1 809 226 93 ASN HD21 H 6.878 0.052 1 810 226 93 ASN HD22 H 7.579 0.002 1 811 226 93 ASN H H 9.157 0.013 1 812 226 93 ASN N N 120.346 0.022 1 813 226 93 ASN ND2 N 112.620 0.006 1 814 227 94 TYR CA C 58.000 0.000 1 815 227 94 TYR CB C 43.675 0.000 1 816 227 94 TYR CD1 C 132.750 0.000 1 817 227 94 TYR CE1 C 118.100 0.000 1 818 227 94 TYR HA H 4.816 0.021 1 819 227 94 TYR HB2 H 2.746 0.067 1 820 227 94 TYR HB3 H 2.746 0.067 1 821 227 94 TYR HD1 H 7.293 0.007 1 822 227 94 TYR HD2 H 7.293 0.007 1 823 227 94 TYR HE1 H 6.803 0.008 1 824 227 94 TYR HE2 H 6.803 0.008 1 825 227 94 TYR H H 9.296 0.010 1 826 227 94 TYR N N 124.465 0.087 1 827 228 95 ASN CA C 48.840 0.000 1 828 228 95 ASN CB C 40.390 0.000 1 829 228 95 ASN HA H 5.080 0.045 1 830 228 95 ASN HB3 H 1.723 0.033 1 831 228 95 ASN HB2 H 3.470 0.015 1 832 228 95 ASN HD21 H 7.042 0.000 1 833 228 95 ASN HD22 H 7.484 0.000 1 834 228 95 ASN H H 7.175 0.030 1 835 228 95 ASN N N 124.830 0.000 1 836 228 95 ASN ND2 N 112.451 0.009 1 837 230 97 ASP CA C 55.852 0.085 1 838 230 97 ASP CB C 41.256 0.042 1 839 230 97 ASP HA H 4.569 0.015 1 840 230 97 ASP HB2 H 2.705 0.008 1 841 230 97 ASP HB3 H 2.562 0.009 1 842 230 97 ASP H H 7.523 0.005 1 843 230 97 ASP N N 114.382 0.057 1 844 231 98 ASN CA C 51.014 0.015 1 845 231 98 ASN CB C 38.782 0.057 1 846 231 98 ASN HA H 4.869 0.010 1 847 231 98 ASN HB2 H 2.616 0.006 1 848 231 98 ASN HB3 H 2.382 0.003 1 849 231 98 ASN HD21 H 7.038 0.000 1 850 231 98 ASN HD22 H 7.537 0.092 1 851 231 98 ASN H H 7.092 0.047 1 852 231 98 ASN N N 116.254 0.064 1 853 231 98 ASN ND2 N 113.675 0.050 1 854 233 100 LYS CA C 56.910 0.055 1 855 233 100 LYS CB C 32.725 0.000 1 856 233 100 LYS CD C 29.158 0.095 1 857 233 100 LYS CE C 41.960 0.000 1 858 233 100 LYS CG C 25.560 0.000 1 859 233 100 LYS HA H 4.284 0.045 1 860 233 100 LYS HB3 H 2.053 0.012 1 861 233 100 LYS HB2 H 1.842 0.000 1 862 233 100 LYS HD2 H 1.673 0.025 1 863 233 100 LYS HD3 H 1.673 0.025 1 864 233 100 LYS HE2 H 2.991 0.010 1 865 233 100 LYS HE3 H 2.991 0.010 1 866 233 100 LYS HG2 H 1.398 0.023 1 867 233 100 LYS HG3 H 1.398 0.023 1 868 233 100 LYS H H 8.134 0.044 1 869 233 100 LYS N N 118.313 0.034 1 870 234 101 GLU CA C 54.278 0.116 1 871 234 101 GLU CB C 33.875 0.000 1 872 234 101 GLU CG C 35.975 0.075 1 873 234 101 GLU HA H 4.630 0.026 1 874 234 101 GLU HB2 H 2.268 0.000 1 875 234 101 GLU HB3 H 2.461 0.000 1 876 234 101 GLU HG2 H 2.037 0.096 1 877 234 101 GLU HG3 H 2.037 0.096 1 878 234 101 GLU H H 8.132 0.018 1 879 234 101 GLU N N 116.668 0.000 1 880 235 102 ARG CA C 57.127 0.068 1 881 235 102 ARG CD C 41.988 0.017 1 882 235 102 ARG HA H 3.769 0.010 1 883 235 102 ARG HD2 H 2.982 0.030 1 884 235 102 ARG HD3 H 2.982 0.030 1 885 235 102 ARG H H 8.849 0.004 1 886 235 102 ARG N N 119.103 0.041 1 887 236 103 GLY CA C 44.873 0.090 1 888 236 103 GLY HA3 H 4.008 0.009 1 889 236 103 GLY HA2 H 3.927 0.000 1 890 236 103 GLY H H 9.500 0.000 1 891 236 103 GLY N N 117.165 0.000 1 892 238 105 TRP CA C 56.300 0.000 1 893 238 105 TRP CB C 28.972 0.101 1 894 238 105 TRP HA H 5.067 0.031 1 895 238 105 TRP HB2 H 3.407 0.028 1 896 238 105 TRP HB3 H 3.006 0.036 1 897 238 105 TRP HD1 H 7.324 0.000 1 898 239 106 TYR CA C 57.522 0.002 1 899 239 106 TYR CB C 44.560 0.000 1 900 239 106 TYR HA H 5.271 0.024 1 901 239 106 TYR HB3 H 3.639 0.028 1 902 239 106 TYR HB2 H 2.417 0.034 1 903 239 106 TYR HE1 H 7.077 0.019 1 904 239 106 TYR H H 9.515 0.000 1 905 239 106 TYR N N 121.463 0.000 1 906 240 107 ASP CA C 54.417 0.029 1 907 240 107 ASP CB C 40.780 0.000 1 908 240 107 ASP HA H 4.647 0.021 1 909 240 107 ASP HB2 H 2.551 0.012 1 910 240 107 ASP HB3 H 2.720 0.002 1 911 240 107 ASP H H 9.326 0.004 1 912 240 107 ASP N N 122.326 0.019 1 913 241 108 ALA CA C 51.007 0.009 1 914 241 108 ALA CB C 25.000 0.000 1 915 241 108 ALA HA H 5.156 0.016 1 916 241 108 ALA HB H 1.146 0.000 1 917 241 108 ALA H H 9.274 0.122 1 918 241 108 ALA N N 119.795 0.000 1 919 242 109 GLU CA C 53.277 0.033 1 920 242 109 GLU CB C 33.000 0.000 1 921 242 109 GLU CG C 36.072 0.000 1 922 242 109 GLU HA H 5.250 0.016 1 923 242 109 GLU HB2 H 2.056 0.037 1 924 242 109 GLU HB3 H 2.056 0.037 1 925 242 109 GLU HG2 H 2.021 0.000 1 926 242 109 GLU HG3 H 2.021 0.000 1 927 242 109 GLU H H 8.257 0.019 1 928 242 109 GLU N N 119.840 0.068 1 929 243 110 ILE CA C 62.619 0.026 1 930 243 110 ILE CB C 36.000 0.000 1 931 243 110 ILE CD1 C 12.197 0.053 1 932 243 110 ILE CG2 C 17.893 0.005 1 933 243 110 ILE HA H 3.946 0.018 1 934 243 110 ILE HB H 2.371 0.033 1 935 243 110 ILE HD1 H 0.860 0.011 1 936 243 110 ILE HG2 H 0.831 0.007 1 937 243 110 ILE H H 9.057 0.050 1 938 243 110 ILE N N 125.163 0.000 1 939 244 111 SER CA C 59.005 0.070 1 940 244 111 SER CB C 65.361 0.025 1 941 244 111 SER HA H 4.680 0.000 1 942 244 111 SER HB2 H 3.987 0.004 1 943 244 111 SER HB3 H 3.559 0.000 1 944 244 111 SER H H 9.911 0.013 1 945 244 111 SER N N 127.196 0.029 1 946 245 112 ARG CA C 56.805 0.017 1 947 245 112 ARG CB C 34.030 0.000 1 948 245 112 ARG CD C 43.480 0.000 1 949 245 112 ARG CG C 27.600 0.000 1 950 245 112 ARG HA H 4.419 0.028 1 951 245 112 ARG HB3 H 1.889 0.026 1 952 245 112 ARG HB2 H 1.646 0.002 1 953 245 112 ARG HD2 H 2.880 0.019 1 954 245 112 ARG HD3 H 2.714 0.015 1 955 245 112 ARG HG3 H 1.439 0.011 1 956 245 112 ARG HG2 H 1.621 0.005 1 957 245 112 ARG H H 7.784 0.004 1 958 245 112 ARG N N 121.724 0.013 1 959 246 113 LYS CA C 56.024 0.042 1 960 246 113 LYS CB C 36.400 0.000 1 961 246 113 LYS CD C 29.969 0.062 1 962 246 113 LYS CG C 25.760 0.000 1 963 246 113 LYS H H 8.665 0.000 1 964 246 113 LYS HA H 5.212 0.009 1 965 246 113 LYS HB2 H 1.365 0.000 1 966 246 113 LYS HB3 H 1.685 0.009 1 967 246 113 LYS HD3 H 1.568 0.073 1 968 246 113 LYS HD2 H 1.154 0.016 1 969 246 113 LYS HG3 H 1.146 0.000 1 970 246 113 LYS HG2 H 0.958 0.000 1 971 246 113 LYS N N 125.091 0.030 1 972 247 114 ARG CA C 55.807 0.018 1 973 247 114 ARG CB C 34.001 0.089 1 974 247 114 ARG CD C 43.710 0.000 1 975 247 114 ARG CG C 27.400 0.000 1 976 247 114 ARG HA H 4.857 0.020 1 977 247 114 ARG HB3 H 1.838 0.012 1 978 247 114 ARG HB2 H 1.994 0.010 1 979 247 114 ARG HD2 H 3.212 0.013 1 980 247 114 ARG HD3 H 3.212 0.013 1 981 247 114 ARG HG3 H 1.557 0.021 1 982 247 114 ARG HG2 H 1.671 0.005 1 983 248 115 GLU CA C 55.489 0.045 1 984 248 115 GLU CB C 32.537 0.040 1 985 248 115 GLU CG C 36.803 0.006 1 986 248 115 GLU HA H 5.216 0.009 1 987 248 115 GLU HB2 H 2.226 0.020 1 988 248 115 GLU HB3 H 2.226 0.020 1 989 248 115 GLU HG2 H 2.367 0.024 1 990 248 115 GLU HG3 H 2.367 0.024 1 991 248 115 GLU H H 8.976 0.060 1 992 248 115 GLU N N 124.336 0.084 1 993 249 116 THR CA C 59.751 0.042 1 994 249 116 THR CB C 71.592 0.047 1 995 249 116 THR CG2 C 21.302 0.003 1 996 249 116 THR HA H 4.793 0.022 1 997 249 116 THR HB H 4.746 0.015 1 998 249 116 THR HG2 H 1.173 0.005 1 999 249 116 THR H H 8.882 0.005 1 1000 249 116 THR N N 117.432 0.049 1 1001 250 117 ARG CA C 58.856 0.087 1 1002 250 117 ARG CB C 29.621 0.008 1 1003 250 117 ARG CD C 43.400 0.000 1 1004 250 117 ARG CG C 27.900 0.000 1 1005 250 117 ARG HA H 4.132 0.022 1 1006 250 117 ARG HB2 H 1.975 0.014 1 1007 250 117 ARG HB3 H 1.975 0.014 1 1008 250 117 ARG HD2 H 3.250 0.009 1 1009 250 117 ARG HD3 H 3.250 0.009 1 1010 250 117 ARG HG2 H 1.812 0.021 1 1011 250 117 ARG HG3 H 1.735 0.000 1 1012 251 118 THR CA C 61.423 0.033 1 1013 251 118 THR CB C 70.236 0.016 1 1014 251 118 THR CG2 C 22.800 0.000 1 1015 251 118 THR HA H 4.449 0.061 1 1016 251 118 THR HB H 4.323 0.010 1 1017 251 118 THR HG2 H 1.207 0.049 1 1018 251 118 THR H H 7.823 0.035 1 1019 251 118 THR N N 104.459 0.087 1 1020 252 119 ALA CA C 51.829 0.090 1 1021 252 119 ALA CB C 22.473 0.034 1 1022 252 119 ALA HA H 4.568 0.005 1 1023 252 119 ALA HB H 1.248 0.006 1 1024 252 119 ALA H H 7.748 0.057 1 1025 252 119 ALA N N 124.759 0.141 1 1026 253 120 ARG CA C 56.296 0.027 1 1027 253 120 ARG CB C 30.500 0.000 1 1028 253 120 ARG CD C 43.000 0.000 1 1029 253 120 ARG CG C 27.500 0.000 1 1030 253 120 ARG HA H 4.356 0.014 1 1031 253 120 ARG HB3 H 1.888 0.006 1 1032 253 120 ARG HB2 H 1.780 0.008 1 1033 253 120 ARG HD2 H 3.215 0.017 1 1034 253 120 ARG HD3 H 3.215 0.017 1 1035 253 120 ARG HG2 H 1.653 0.019 1 1036 253 120 ARG HG3 H 1.653 0.019 1 1037 253 120 ARG H H 7.937 0.010 1 1038 253 120 ARG N N 120.730 0.033 1 1039 254 121 GLU CA C 55.127 0.021 1 1040 254 121 GLU CB C 33.193 0.005 1 1041 254 121 GLU CG C 36.000 0.000 1 1042 254 121 GLU HA H 4.420 0.011 1 1043 254 121 GLU HB2 H 1.872 0.023 1 1044 254 121 GLU HB3 H 1.872 0.023 1 1045 254 121 GLU HG2 H 2.029 0.020 1 1046 254 121 GLU HG3 H 2.029 0.020 1 1047 254 121 GLU H H 9.162 0.012 1 1048 254 121 GLU N N 121.641 0.001 1 1049 255 122 LEU CA C 53.136 0.026 1 1050 255 122 LEU CB C 47.758 0.000 1 1051 255 122 LEU CD1 C 24.820 0.099 1 1052 255 122 LEU CD2 C 24.684 0.094 1 1053 255 122 LEU HA H 5.066 0.078 1 1054 255 122 LEU HB2 H 1.580 0.052 1 1055 255 122 LEU HB3 H 1.580 0.052 1 1056 255 122 LEU HD1 H 0.931 0.015 1 1057 255 122 LEU HD2 H 1.157 0.010 1 1058 255 122 LEU H H 8.568 0.052 1 1059 255 122 LEU N N 126.314 0.035 1 1060 256 123 TYR CA C 55.033 0.036 1 1061 256 123 TYR CB C 40.575 0.000 1 1062 256 123 TYR CD1 C 133.008 0.008 1 1063 256 123 TYR CE1 C 118.303 0.003 1 1064 256 123 TYR HA H 5.731 0.011 1 1065 256 123 TYR HB2 H 2.825 0.065 1 1066 256 123 TYR HB3 H 2.450 0.050 1 1067 256 123 TYR HD1 H 6.720 0.008 1 1068 256 123 TYR HD2 H 6.720 0.008 1 1069 256 123 TYR HE1 H 6.770 0.024 1 1070 256 123 TYR HE2 H 6.770 0.024 1 1071 256 123 TYR H H 8.977 0.051 1 1072 256 123 TYR N N 123.850 0.032 1 1073 257 124 ALA CA C 51.023 0.028 1 1074 257 124 ALA CB C 24.481 0.027 1 1075 257 124 ALA HA H 5.134 0.012 1 1076 257 124 ALA HB H 0.991 0.017 1 1077 257 124 ALA H H 9.234 0.047 1 1078 257 124 ALA N N 122.718 0.009 1 1079 258 125 ASN CA C 51.490 0.061 1 1080 258 125 ASN CB C 37.659 0.041 1 1081 258 125 ASN HA H 5.737 0.013 1 1082 258 125 ASN HB2 H 2.809 0.027 1 1083 258 125 ASN HB3 H 2.809 0.027 1 1084 258 125 ASN HD21 H 6.888 0.092 1 1085 258 125 ASN HD22 H 7.806 0.000 1 1086 258 125 ASN H H 9.279 0.006 1 1087 258 125 ASN N N 120.697 0.027 1 1088 258 125 ASN ND2 N 113.641 0.002 1 1089 259 126 VAL CA C 63.524 0.312 1 1090 259 126 VAL CB C 33.907 0.093 1 1091 259 126 VAL CG1 C 20.779 0.036 1 1092 259 126 VAL CG2 C 22.345 0.078 1 1093 259 126 VAL HA H 3.982 0.015 1 1094 259 126 VAL HB H 1.760 0.014 1 1095 259 126 VAL HG1 H 0.567 0.023 1 1096 259 126 VAL HG2 H 0.427 0.004 1 1097 259 126 VAL H H 8.539 0.036 1 1098 259 126 VAL N N 128.646 0.036 1 1099 260 127 VAL CA C 63.697 0.085 1 1100 260 127 VAL CB C 31.600 0.000 1 1101 260 127 VAL CG1 C 21.070 0.000 1 1102 260 127 VAL CG2 C 21.755 0.062 1 1103 260 127 VAL HA H 3.984 0.022 1 1104 260 127 VAL HB H 2.260 0.021 1 1105 260 127 VAL HG1 H 0.981 0.015 1 1106 260 127 VAL HG2 H 1.115 0.008 1 1107 260 127 VAL H H 8.970 0.049 1 1108 260 127 VAL N N 129.080 0.026 1 1109 261 128 LEU CA C 53.534 0.065 1 1110 261 128 LEU CB C 42.181 0.073 1 1111 261 128 LEU CD1 C 26.060 0.018 1 1112 261 128 LEU CD2 C 24.260 0.000 1 1113 261 128 LEU CG C 27.403 0.085 1 1114 261 128 LEU HA H 4.852 0.026 1 1115 261 128 LEU HB3 H 1.628 0.038 1 1116 261 128 LEU HB2 H 1.746 0.035 1 1117 261 128 LEU HD1 H 0.920 0.000 1 1118 261 128 LEU HD1 H 0.808 0.041 1 1119 261 128 LEU HD1 H 0.920 0.000 1 1120 261 128 LEU HD2 H 0.514 0.010 1 1121 261 128 LEU HG H 1.450 0.016 1 1122 261 128 LEU H H 8.140 0.047 1 1123 261 128 LEU N N 128.089 0.053 1 1124 262 129 GLY CA C 45.229 0.103 1 1125 262 129 GLY H H 7.889 0.009 1 1126 262 129 GLY N N 109.856 0.049 1 1127 263 130 ASP CA C 56.537 0.075 1 1128 263 130 ASP H H 8.141 0.004 1 1129 263 130 ASP N N 116.683 0.022 1 1130 264 131 ASP CA C 52.908 0.037 1 1131 264 131 ASP CB C 43.707 0.066 1 1132 264 131 ASP HA H 4.969 0.099 1 1133 264 131 ASP HB2 H 2.652 0.015 1 1134 264 131 ASP HB3 H 2.652 0.015 1 1135 264 131 ASP H H 7.632 0.013 1 1136 264 131 ASP N N 117.917 0.036 1 1137 265 132 SER CA C 57.178 0.071 1 1138 265 132 SER CB C 65.486 0.026 1 1139 265 132 SER HA H 5.191 0.018 1 1140 265 132 SER HB2 H 3.608 0.007 1 1141 265 132 SER HB3 H 3.608 0.007 1 1142 265 132 SER H H 8.599 0.015 1 1143 265 132 SER N N 113.733 0.040 1 1144 266 133 LEU CA C 53.100 0.004 1 1145 266 133 LEU CB C 43.521 0.064 1 1146 266 133 LEU CD1 C 25.460 0.000 1 1147 266 133 LEU CD2 C 23.480 0.000 1 1148 266 133 LEU CG C 26.749 0.019 1 1149 266 133 LEU HA H 4.573 0.022 1 1150 266 133 LEU HB3 H 1.548 0.032 1 1151 266 133 LEU HB2 H 1.349 0.003 1 1152 266 133 LEU HD1 H 0.917 0.008 1 1153 266 133 LEU HD1 H 0.979 0.006 1 1154 266 133 LEU HD1 H 0.917 0.008 1 1155 266 133 LEU HD2 H 0.890 0.008 1 1156 266 133 LEU HG H 1.464 0.004 1 1157 266 133 LEU H H 9.010 0.028 1 1158 266 133 LEU N N 124.959 0.018 1 1159 267 134 ASN CA C 53.353 0.000 1 1160 267 134 ASN HD21 H 6.892 0.000 1 1161 267 134 ASN HD22 H 7.477 0.000 1 1162 267 134 ASN H H 8.580 0.013 1 1163 267 134 ASN N N 122.355 0.029 1 1164 267 134 ASN ND2 N 113.632 0.012 1 1165 268 135 ASP CA C 55.811 0.024 1 1166 268 135 ASP CB C 39.977 0.051 1 1167 268 135 ASP HA H 3.974 0.011 1 1168 268 135 ASP HB3 H 2.863 0.008 1 1169 268 135 ASP HB2 H 2.440 0.007 1 1170 268 135 ASP H H 9.051 0.028 1 1171 268 135 ASP N N 119.035 0.056 1 1172 269 136 CYS CA C 60.057 0.086 1 1173 269 136 CYS CB C 28.100 0.000 1 1174 269 136 CYS HA H 4.210 0.011 1 1175 269 136 CYS HB2 H 2.380 0.025 1 1176 269 136 CYS HB3 H 2.380 0.025 1 1177 269 136 CYS H H 8.812 0.018 1 1178 269 136 CYS N N 117.922 0.037 1 1179 270 137 ARG CA C 55.020 0.047 1 1180 270 137 ARG CD C 41.983 0.047 1 1181 270 137 ARG CG C 27.600 0.000 1 1182 270 137 ARG HA H 3.974 0.027 1 1183 270 137 ARG HD2 H 2.763 0.026 1 1184 270 137 ARG HD3 H 2.763 0.026 1 1185 270 137 ARG HG2 H 0.914 0.012 1 1186 270 137 ARG HG3 H 0.914 0.012 1 1187 270 137 ARG H H 8.641 0.081 1 1188 270 137 ARG N N 124.111 0.000 1 1189 271 138 ILE CA C 56.972 0.126 1 1190 271 138 ILE CB C 36.209 0.028 1 1191 271 138 ILE CD1 C 9.064 0.050 1 1192 271 138 ILE CG1 C 25.198 0.087 1 1193 271 138 ILE CG2 C 16.450 0.000 1 1194 271 138 ILE HA H 4.568 0.051 1 1195 271 138 ILE HB H 1.936 0.025 1 1196 271 138 ILE HD1 H 0.334 0.021 1 1197 271 138 ILE HG13 H 1.546 0.014 1 1198 271 138 ILE HG2 H 0.905 0.015 1 1199 271 138 ILE H H 8.629 0.013 1 1200 271 138 ILE N N 129.188 0.028 1 1201 272 139 ILE CA C 61.049 0.073 1 1202 272 139 ILE CB C 37.309 0.364 1 1203 272 139 ILE CD1 C 10.550 0.069 1 1204 272 139 ILE CG1 C 26.690 0.000 1 1205 272 139 ILE CG2 C 17.140 0.000 1 1206 272 139 ILE HA H 3.888 0.021 1 1207 272 139 ILE HB H 1.234 0.079 1 1208 272 139 ILE HD1 H 0.525 0.017 1 1209 272 139 ILE HG12 H 0.912 0.015 1 1210 272 139 ILE HG2 H 0.162 0.009 1 1211 272 139 ILE H H 9.340 0.012 1 1212 272 139 ILE N N 125.853 0.000 1 1213 274 141 VAL CA C 64.129 0.017 1 1214 274 141 VAL CB C 31.290 0.000 1 1215 274 141 VAL CG1 C 23.580 0.050 1 1216 274 141 VAL CG2 C 18.186 0.081 1 1217 274 141 VAL HA H 3.762 0.015 1 1218 274 141 VAL HB H 2.483 0.031 1 1219 274 141 VAL HG1 H 0.921 0.015 1 1220 274 141 VAL HG2 H 0.632 0.025 1 1221 274 141 VAL H H 7.534 0.027 1 1222 274 141 VAL N N 114.985 0.060 1 1223 275 142 ASP CA C 54.617 0.098 1 1224 275 142 ASP CB C 41.017 0.024 1 1225 275 142 ASP HA H 5.276 0.012 1 1226 275 142 ASP HB2 H 3.071 0.037 1 1227 275 142 ASP HB3 H 2.675 0.000 1 1228 275 142 ASP H H 8.474 0.056 1 1229 275 142 ASP N N 115.898 0.023 1 1230 276 143 GLU CA C 54.605 0.727 1 1231 276 143 GLU CB C 31.750 0.000 1 1232 276 143 GLU CG C 35.790 0.000 1 1233 276 143 GLU HA H 4.444 0.018 1 1234 276 143 GLU HB2 H 1.936 0.022 1 1235 276 143 GLU HB3 H 1.936 0.022 1 1236 276 143 GLU HG2 H 2.214 0.049 1 1237 276 143 GLU HG3 H 2.214 0.049 1 1238 276 143 GLU H H 7.268 0.091 1 1239 276 143 GLU N N 120.560 0.092 1 1240 277 144 VAL CA C 63.466 0.047 1 1241 277 144 VAL CB C 31.150 0.000 1 1242 277 144 VAL CG1 C 21.094 0.112 1 1243 277 144 VAL CG2 C 23.800 0.000 1 1244 277 144 VAL HA H 4.467 0.029 1 1245 277 144 VAL HB H 2.333 0.028 1 1246 277 144 VAL HG2 H 0.986 0.005 1 1247 277 144 VAL HG1 H 0.962 0.021 1 1248 277 144 VAL HG1 H 0.962 0.016 1 1249 277 144 VAL H H 8.958 0.055 1 1250 277 144 VAL N N 124.526 0.000 1 1251 279 146 LYS CA C 53.694 0.000 1 1252 279 146 LYS CB C 34.595 0.000 1 1253 279 146 LYS CD C 30.000 0.000 1 1254 279 146 LYS CE C 42.380 0.000 1 1255 279 146 LYS HA H 4.429 0.034 1 1256 279 146 LYS HB2 H 1.847 0.014 1 1257 279 146 LYS HB3 H 1.847 0.014 1 1258 279 146 LYS HD2 H 1.668 0.039 1 1259 279 146 LYS HD3 H 1.668 0.039 1 1260 279 146 LYS HE2 H 2.999 0.022 1 1261 279 146 LYS HE3 H 2.999 0.022 1 1262 279 146 LYS HG2 H 1.213 0.000 1 1263 279 146 LYS HG3 H 1.213 0.000 1 1264 279 146 LYS H H 8.557 0.007 1 1265 279 146 LYS N N 121.575 0.042 1 1266 280 147 ILE CA C 61.213 0.055 1 1267 280 147 ILE CB C 38.600 0.000 1 1268 280 147 ILE CD1 C 14.146 0.030 1 1269 280 147 ILE CG2 C 16.800 0.000 1 1270 280 147 ILE HA H 3.838 0.023 1 1271 280 147 ILE HB H 1.515 0.024 1 1272 280 147 ILE HD1 H 0.690 0.073 1 1273 280 147 ILE HG2 H 0.587 0.011 1 1274 280 147 ILE H H 8.902 0.021 1 1275 280 147 ILE N N 128.434 0.000 1 1276 281 148 GLU CA C 56.271 0.051 1 1277 281 148 GLU CB C 30.060 0.079 1 1278 281 148 GLU CG C 35.500 0.000 1 1279 281 148 GLU HA H 4.122 0.016 1 1280 281 148 GLU HB3 H 1.949 0.032 1 1281 281 148 GLU HB2 H 1.763 0.028 1 1282 281 148 GLU HG3 H 2.281 0.010 1 1283 281 148 GLU HG2 H 2.120 0.000 1 1284 281 148 GLU H H 8.869 0.015 1 1285 281 148 GLU N N 129.046 0.000 1 1286 282 149 ARG CA C 54.525 0.078 1 1287 282 149 ARG CB C 30.910 0.000 1 1288 282 149 ARG CD C 43.371 0.020 1 1289 282 149 ARG CG C 27.071 0.062 1 1290 282 149 ARG HA H 4.749 0.094 1 1291 282 149 ARG HB3 H 1.641 0.023 1 1292 282 149 ARG HB2 H 1.879 0.049 1 1293 282 149 ARG HD2 H 3.201 0.029 1 1294 282 149 ARG HD3 H 3.201 0.029 1 1295 282 149 ARG HG2 H 1.628 0.033 1 1296 282 149 ARG HG3 H 1.628 0.033 1 1297 282 149 ARG H H 8.377 0.030 1 1298 282 149 ARG N N 120.030 0.100 1 1299 284 151 GLY CA C 45.530 0.077 1 1300 284 151 GLY HA3 H 3.992 0.009 1 1301 284 151 GLY HA2 H 3.831 0.063 1 1302 284 151 GLY H H 8.554 0.023 1 1303 284 151 GLY N N 110.292 0.024 1 1304 285 152 GLU CA C 57.784 0.060 1 1305 285 152 GLU CB C 31.233 0.075 1 1306 285 152 GLU CG C 36.360 0.064 1 1307 285 152 GLU HA H 4.202 0.036 1 1308 285 152 GLU HB3 H 1.905 0.019 1 1309 285 152 GLU HB2 H 2.155 0.000 1 1310 285 152 GLU HG2 H 2.287 0.029 1 1311 285 152 GLU HG3 H 2.287 0.029 1 1312 285 152 GLU H H 7.703 0.031 1 1313 285 152 GLU N N 125.042 0.028 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' 'w2 x-filter TOCSY' HBCBCGCDCEHE HBCBCGCDHD '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' MQ-CCH-TOCSY '3D HCCH-TOCSY' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '13C-filer HSQC-NOESY' 'w1,w2 x-filter NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 643 2 GLY HA2 H 3.825 0.000 1 2 643 2 GLY HA3 H 3.825 0.000 1 3 643 2 GLY H H 8.241 0.008 1 4 643 2 GLY N N 108.558 0.026 1 5 644 3 LYS HA H 4.475 0.000 1 6 644 3 LYS HB2 H 1.730 0.004 1 7 644 3 LYS HB3 H 1.730 0.004 1 8 644 3 LYS HD2 H 1.67 0.000 1 9 644 3 LYS HD3 H 1.62 0.000 1 10 644 3 LYS HE3 H 3.477 0.083 1 11 644 3 LYS HE2 H 2.96 0.017 1 12 644 3 LYS HG2 H 1.643 0.004 1 13 644 3 LYS HG3 H 1.643 0.004 1 14 644 3 LYS H H 8.291 0.006 1 15 644 3 LYS N N 122.884 0.011 1 16 645 4 GLY HA2 H 3.874 0.001 1 17 645 4 GLY HA3 H 3.874 0.001 1 18 645 4 GLY H H 8.254 0.005 1 19 645 4 GLY N N 115.762 0.000 1 20 646 5 LYS HA H 4.459 0.050 1 21 646 5 LYS HB2 H 1.731 0.000 1 22 646 5 LYS HB3 H 1.731 0.000 1 23 646 5 LYS HD2 H 1.573 0.000 1 24 646 5 LYS HD3 H 1.573 0.000 1 25 646 5 LYS HE3 H 3.188 0.010 1 26 646 5 LYS HE2 H 2.991 0.003 1 27 646 5 LYS HG2 H 1.365 0.000 1 28 646 5 LYS HG3 H 1.365 0.000 1 29 646 5 LYS H H 8.111 0.006 1 30 646 5 LYS N N 119.817 0.010 1 31 647 6 TRP HA H 4.604 0.007 1 32 647 6 TRP HB3 H 3.150 0.014 1 33 647 6 TRP HB2 H 3.289 0.005 1 34 647 6 TRP HD1 H 7.236 0.007 1 35 647 6 TRP HH2 H 7.464 0.000 1 36 647 6 TRP H H 8.099 0.004 1 37 647 6 TRP HZ2 H 7.439 0.000 1 38 647 6 TRP HZ3 H 6.393 0.000 1 39 647 6 TRP N N 121.061 0.025 1 40 647 6 TRP NE1 N 128.981 0.000 1 41 648 7 LYS HA H 4.322 0.005 1 42 648 7 LYS HB2 H 1.736 0.025 1 43 648 7 LYS HB3 H 1.736 0.025 1 44 648 7 LYS HD2 H 1.596 0.000 1 45 648 7 LYS HD3 H 1.596 0.000 1 46 648 7 LYS HE2 H 3.247 0.020 1 47 648 7 LYS HE3 H 3.247 0.020 1 48 648 7 LYS HG3 H 1.326 0.000 1 49 648 7 LYS HG2 H 1.149 0.000 1 50 648 7 LYS H H 8.132 0.005 1 51 648 7 LYS N N 123.722 0.069 1 52 649 8 ARG HA H 4.357 0.014 1 53 649 8 ARG HB2 H 1.755 0.007 1 54 649 8 ARG HB3 H 1.755 0.007 1 55 649 8 ARG HD3 H 3.356 0.026 1 56 649 8 ARG HG3 H 1.380 0.022 1 57 649 8 ARG HG2 H 1.644 0.020 1 58 649 8 ARG H H 8.389 0.004 1 59 649 8 ARG N N 124.595 0.010 1 60 650 9 LYS HA H 4.239 0.015 1 61 650 9 LYS HB3 H 1.487 0.000 1 62 650 9 LYS HD2 H 1.601 0.002 1 63 650 9 LYS HD3 H 1.601 0.002 1 64 650 9 LYS H H 7.958 0.007 1 65 650 9 LYS N N 123.221 0.000 1 66 651 10 SER HA H 5.655 0.000 1 67 651 10 SER HB2 H 4.039 0.042 1 68 651 10 SER HB3 H 4.039 0.042 1 69 651 10 SER H H 8.586 0.000 1 70 651 10 SER N N 110.528 0.000 1 71 653 12 GLY HA2 H 4.279 0.195 1 72 653 12 GLY HA3 H 4.279 0.195 1 73 653 12 GLY H H 8.188 0.012 1 74 653 12 GLY N N 116.526 0.000 1 75 654 13 GLY H H 8.298 0.000 1 76 654 13 GLY HA2 H 4.011 0.000 1 77 654 13 GLY HA3 H 4.011 0.000 1 78 654 13 GLY N N 108.584 0.000 1 79 655 14 GLY HA2 H 3.941 0.032 1 80 655 14 GLY HA3 H 3.941 0.032 1 81 655 14 GLY H H 8.560 0.000 1 82 655 14 GLY N N 110.515 0.018 1 stop_ save_