data_27977 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PUB domain of human UBXD1 protein ; _BMRB_accession_number 27977 _BMRB_flat_file_name bmr27977.str _Entry_type original _Submission_date 2019-07-17 _Accession_date 2019-07-17 _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 Beuck Christine . . 2 Bayer Peter . . 3 Blueggel Mike . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 689 "13C chemical shifts" 535 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-17 original BMRB . stop_ _Original_release_date 2019-07-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the PUB Domain from Ubiquitin Regulatory X Domain Protein 1 (UBXD1) and Its Interaction with the p97 AAA+ ATPase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blueggel Mike . . 2 'van den Boom' Johannes . . 3 Meyer Hemmo . . 4 Bayer Peter . . 5 Beuck Christine . . stop_ _Journal_abbreviation Biomolecules _Journal_volume 9 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 876 _Page_last 876 _Year 2019 _Details . loop_ _Keyword 'NMR solution structure' 'PUB domain' UBXD1 p97 'protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UBXD1-PUB domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UBXD1-PUB domain' $UBXD1-PUB_domain stop_ _System_molecular_weight 13804 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details monomeric save_ ######################## # Monomeric polymers # ######################## save_UBXD1-PUB_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UBXD1-PUB_domain _Molecular_mass 13804 _Mol_thiol_state 'all free' loop_ _Biological_function 'p97 binding; ERAD pathway; mitophagy' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GSHMSTDPVAASIMKIYTFN KDQDRVKLGVDTIAKYLDNI HLHPEEEKYRKIKLQNKVFQ ERINCLEGTHEFFEAIGFQK VLLPAQDQEDPEEFYVLSET TLAQPQSLERHKEQLLAAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 SER 3 -2 HIS 4 -1 MET 5 150 SER 6 151 THR 7 152 ASP 8 153 PRO 9 154 VAL 10 155 ALA 11 156 ALA 12 157 SER 13 158 ILE 14 159 MET 15 160 LYS 16 161 ILE 17 162 TYR 18 163 THR 19 164 PHE 20 165 ASN 21 166 LYS 22 167 ASP 23 168 GLN 24 169 ASP 25 170 ARG 26 171 VAL 27 172 LYS 28 173 LEU 29 174 GLY 30 175 VAL 31 176 ASP 32 177 THR 33 178 ILE 34 179 ALA 35 180 LYS 36 181 TYR 37 182 LEU 38 183 ASP 39 184 ASN 40 185 ILE 41 186 HIS 42 187 LEU 43 188 HIS 44 189 PRO 45 190 GLU 46 191 GLU 47 192 GLU 48 193 LYS 49 194 TYR 50 195 ARG 51 196 LYS 52 197 ILE 53 198 LYS 54 199 LEU 55 200 GLN 56 201 ASN 57 202 LYS 58 203 VAL 59 204 PHE 60 205 GLN 61 206 GLU 62 207 ARG 63 208 ILE 64 209 ASN 65 210 CYS 66 211 LEU 67 212 GLU 68 213 GLY 69 214 THR 70 215 HIS 71 216 GLU 72 217 PHE 73 218 PHE 74 219 GLU 75 220 ALA 76 221 ILE 77 222 GLY 78 223 PHE 79 224 GLN 80 225 LYS 81 226 VAL 82 227 LEU 83 228 LEU 84 229 PRO 85 230 ALA 86 231 GLN 87 232 ASP 88 233 GLN 89 234 GLU 90 235 ASP 91 236 PRO 92 237 GLU 93 238 GLU 94 239 PHE 95 240 TYR 96 241 VAL 97 242 LEU 98 243 SER 99 244 GLU 100 245 THR 101 246 THR 102 247 LEU 103 248 ALA 104 249 GLN 105 250 PRO 106 251 GLN 107 252 SER 108 253 LEU 109 254 GLU 110 255 ARG 111 256 HIS 112 257 LYS 113 258 GLU 114 259 GLN 115 260 LEU 116 261 LEU 117 262 ALA 118 263 ALA 119 264 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q9BZV1 UBXN6_HUMAN . . . . . PDB 6SAP UBXN6_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UBXD1-PUB_domain 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 _Details $UBXD1-PUB_domain 'recombinant technology' . Escherichia coli Rosetta2 pET28a 'His6-tag was cleaved with Thrombin protease' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N,13C-labeled in water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBXD1-PUB_domain 600-900 uM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 16 mM 'natural abundance' 'sodium phosphate' 34 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N-labeled in D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBXD1-PUB_domain 500 uM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 16 mM 'natural abundance' 'sodium phosphate' 34 mM 'natural abundance' D2O 100 % '[U-99% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N-labeled in water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UBXD1-PUB_domain 700 uM '[U-98% 15N]' 'potassium phosphate' 16 mM 'natural abundance' 'sodium phosphate' 34 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 'V. 3.5' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details 'Data acquisition & processing' save_ save_CARA _Saveframe_category software _Name CARA _Version 1.6 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 10 loop_ _Vendor _Address _Electronic_address Herrmann . http://unio-nmr.fr/ stop_ loop_ _Task 'NOE assignment' 'NOESY peak picking' stop_ _Details 'ATNOS/CANDID module, in conjunction with Cyana' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.98.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'structure calculation in conjunction with UNIO' save_ save_YASARA _Saveframe_category software _Name YASARA _Version 11.12.31 loop_ _Vendor _Address _Electronic_address Krieger . http://www.yasara.org stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'inverse TCI cryoprobe' 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_(H)C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HC(C)H-COSY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-COSY aliphatic' _Sample_label $sample_2 save_ save_3D_HC(C)H-TOCSY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY aliphatic' _Sample_label $sample_2 save_ save_3D_HC(C)H-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_Histidin_H(C)N-SOFAST-HMQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Histidin H(C)N-SOFAST-HMQC' _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 6.5 . pH pressure 1 . atm temperature 273 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D H(CCO)NH' '3D (H)C(CO)NH' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D HC(C)H-COSY aliphatic' '3D HC(C)H-TOCSY aliphatic' '3D HC(C)H-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D Histidin H(C)N-SOFAST-HMQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'UBXD1-PUB domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 150 5 SER H H 8.31 0.02 1 2 150 5 SER HA H 4.377 0.02 1 3 150 5 SER HB2 H 3.722 0.02 1 4 150 5 SER HB3 H 3.722 0.02 1 5 150 5 SER C C 174.722 0.3 1 6 150 5 SER CA C 58.04 0.3 1 7 150 5 SER CB C 63.675 0.3 1 8 150 5 SER N N 116.998 0.3 1 9 151 6 THR H H 8.072 0.02 1 10 151 6 THR HA H 4.209 0.02 1 11 151 6 THR HB H 4.157 0.02 1 12 151 6 THR HG2 H 1.102 0.02 1 13 151 6 THR C C 174.06 0.3 1 14 151 6 THR CA C 61.794 0.3 1 15 151 6 THR CB C 69.469 0.3 1 16 151 6 THR CG2 C 21.417 0.3 1 17 151 6 THR N N 115.312 0.3 1 18 152 7 ASP H H 8.188 0.02 1 19 152 7 ASP HA H 4.85 0.02 1 20 152 7 ASP HB2 H 2.686 0.02 2 21 152 7 ASP HB3 H 2.761 0.02 2 22 152 7 ASP CA C 51.679 0.3 1 23 152 7 ASP CB C 41.86 0.3 1 24 152 7 ASP N N 123.948 0.3 1 25 153 8 PRO HA H 4.265 0.02 1 26 153 8 PRO HB2 H 1.87 0.02 2 27 153 8 PRO HB3 H 2.311 0.02 2 28 153 8 PRO HG2 H 2.007 0.02 1 29 153 8 PRO HG3 H 2.007 0.02 1 30 153 8 PRO HD2 H 3.848 0.02 2 31 153 8 PRO HD3 H 3.902 0.02 2 32 153 8 PRO C C 180.096 0.3 1 33 153 8 PRO CA C 64.693 0.3 1 34 153 8 PRO CB C 32.21 0.3 1 35 153 8 PRO CG C 27.44 0.3 1 36 153 8 PRO CD C 50.812 0.3 1 37 154 9 VAL H H 8.066 0.02 1 38 154 9 VAL HA H 3.235 0.02 1 39 154 9 VAL HB H 2.12 0.02 1 40 154 9 VAL HG1 H 0.319 0.02 1 41 154 9 VAL HG2 H 0.629 0.02 1 42 154 9 VAL C C 177.813 0.3 1 43 154 9 VAL CA C 66.586 0.3 1 44 154 9 VAL CB C 30.786 0.3 1 45 154 9 VAL CG1 C 22.401 0.3 1 46 154 9 VAL CG2 C 20.629 0.3 1 47 154 9 VAL N N 120.44 0.3 1 48 155 10 ALA H H 7.642 0.02 1 49 155 10 ALA HA H 3.869 0.02 1 50 155 10 ALA HB H 1.389 0.02 1 51 155 10 ALA C C 180.801 0.3 1 52 155 10 ALA CA C 55.226 0.3 1 53 155 10 ALA CB C 18.085 0.3 1 54 155 10 ALA N N 123.1 0.3 1 55 156 11 ALA H H 8.427 0.02 1 56 156 11 ALA HA H 4.031 0.02 1 57 156 11 ALA HB H 1.325 0.02 1 58 156 11 ALA C C 180.398 0.3 1 59 156 11 ALA CA C 55.109 0.3 1 60 156 11 ALA CB C 18.223 0.3 1 61 156 11 ALA N N 118.938 0.3 1 62 157 12 SER H H 7.632 0.02 1 63 157 12 SER HA H 4.001 0.02 1 64 157 12 SER HB2 H 3.902 0.02 1 65 157 12 SER HB3 H 3.902 0.02 1 66 157 12 SER C C 175.817 0.3 1 67 157 12 SER CA C 62.023 0.3 1 68 157 12 SER CB C 62.615 0.3 1 69 157 12 SER N N 115.385 0.3 1 70 158 13 ILE H H 7.891 0.02 1 71 158 13 ILE HA H 3.345 0.02 1 72 158 13 ILE HB H 1.789 0.02 1 73 158 13 ILE HG12 H 0.627 0.02 1 74 158 13 ILE HG13 H 0.627 0.02 1 75 158 13 ILE HG2 H 0.957 0.02 1 76 158 13 ILE HD1 H 0.739 0.02 1 77 158 13 ILE C C 177.457 0.3 1 78 158 13 ILE CA C 66.182 0.3 1 79 158 13 ILE CB C 38.458 0.3 1 80 158 13 ILE CG1 C 30.342 0.3 1 81 158 13 ILE CG2 C 17.568 0.3 1 82 158 13 ILE CD1 C 14.374 0.3 1 83 158 13 ILE N N 124.5 0.3 1 84 159 14 MET H H 7.84 0.02 1 85 159 14 MET HA H 4.231 0.02 1 86 159 14 MET HB2 H 2.098 0.02 1 87 159 14 MET HB3 H 2.098 0.02 1 88 159 14 MET HE H 1.983 0.02 1 89 159 14 MET C C 180.073 0.3 1 90 159 14 MET CA C 58.424 0.3 1 91 159 14 MET CB C 31.418 0.3 1 92 159 14 MET CG C 31.709 0.3 1 93 159 14 MET CE C 16.718 0.3 1 94 159 14 MET N N 117.162 0.3 1 95 160 15 LYS H H 7.809 0.02 1 96 160 15 LYS HA H 3.566 0.02 1 97 160 15 LYS HB2 H 1.549 0.02 2 98 160 15 LYS HB3 H 1.731 0.02 2 99 160 15 LYS HG2 H 0.517 0.02 2 100 160 15 LYS HG3 H 0.834 0.02 2 101 160 15 LYS HD2 H 1.305 0.02 1 102 160 15 LYS HD3 H 1.305 0.02 1 103 160 15 LYS HE2 H 2.476 0.02 2 104 160 15 LYS HE3 H 2.515 0.02 2 105 160 15 LYS C C 178.024 0.3 1 106 160 15 LYS CA C 60.496 0.3 1 107 160 15 LYS CB C 32.314 0.3 1 108 160 15 LYS CG C 24.779 0.3 1 109 160 15 LYS CD C 29.228 0.3 1 110 160 15 LYS CE C 41.472 0.3 1 111 160 15 LYS N N 122.384 0.3 1 112 161 16 ILE H H 8.054 0.02 1 113 161 16 ILE HA H 3.513 0.02 1 114 161 16 ILE HB H 1.689 0.02 1 115 161 16 ILE HG12 H 0.511 0.02 1 116 161 16 ILE HG13 H 0.511 0.02 1 117 161 16 ILE HG2 H 0.108 0.02 1 118 161 16 ILE HD1 H 0.177 0.02 1 119 161 16 ILE C C 178.646 0.3 1 120 161 16 ILE CA C 64.687 0.3 1 121 161 16 ILE CB C 37.813 0.3 1 122 161 16 ILE CG1 C 28.55 0.3 1 123 161 16 ILE CG2 C 15.964 0.3 1 124 161 16 ILE CD1 C 13.641 0.3 1 125 161 16 ILE N N 119.43 0.3 1 126 162 17 TYR H H 7.606 0.02 1 127 162 17 TYR HA H 4.246 0.02 1 128 162 17 TYR HB2 H 2.717 0.02 2 129 162 17 TYR HB3 H 3.078 0.02 2 130 162 17 TYR HD1 H 7.276 0.02 1 131 162 17 TYR HD2 H 7.276 0.02 1 132 162 17 TYR HE1 H 6.66 0.02 1 133 162 17 TYR HE2 H 6.66 0.02 1 134 162 17 TYR C C 177.885 0.3 1 135 162 17 TYR CA C 62.246 0.3 1 136 162 17 TYR CB C 39.176 0.3 1 137 162 17 TYR CD1 C 132.738 0.3 1 138 162 17 TYR CD2 C 132.738 0.3 1 139 162 17 TYR CE1 C 117.601 0.3 1 140 162 17 TYR CE2 C 117.601 0.3 1 141 162 17 TYR N N 111.853 0.3 1 142 163 18 THR H H 8.163 0.02 1 143 163 18 THR HA H 4.566 0.02 1 144 163 18 THR HB H 4.112 0.02 1 145 163 18 THR HG2 H 1.146 0.02 1 146 163 18 THR C C 176.387 0.3 1 147 163 18 THR CA C 63.596 0.3 1 148 163 18 THR CB C 70.866 0.3 1 149 163 18 THR CG2 C 21.113 0.3 1 150 163 18 THR N N 108.51 0.3 1 151 164 19 PHE H H 8.935 0.02 1 152 164 19 PHE HA H 4.491 0.02 1 153 164 19 PHE HB2 H 2.996 0.02 2 154 164 19 PHE HB3 H 3.172 0.02 2 155 164 19 PHE HD1 H 7.261 0.02 1 156 164 19 PHE HD2 H 7.261 0.02 1 157 164 19 PHE HE1 H 7.271 0.02 1 158 164 19 PHE HE2 H 7.271 0.02 1 159 164 19 PHE HZ H 7.226 0.02 1 160 164 19 PHE C C 175.269 0.3 1 161 164 19 PHE CA C 58.292 0.3 1 162 164 19 PHE CB C 37.66 0.3 1 163 164 19 PHE CD1 C 130.517 0.3 1 164 164 19 PHE CD2 C 130.517 0.3 1 165 164 19 PHE CE1 C 131.311 0.3 1 166 164 19 PHE CE2 C 131.311 0.3 1 167 164 19 PHE CZ C 129.697 0.3 1 168 164 19 PHE N N 121.874 0.3 1 169 165 20 ASN H H 6.528 0.02 1 170 165 20 ASN HA H 4.837 0.02 1 171 165 20 ASN HB2 H 2.509 0.02 2 172 165 20 ASN HB3 H 2.533 0.02 2 173 165 20 ASN C C 173.771 0.3 1 174 165 20 ASN CA C 52.4 0.3 1 175 165 20 ASN CB C 41.478 0.3 1 176 165 20 ASN N N 114.868 0.3 1 177 166 21 LYS H H 9.72 0.02 1 178 166 21 LYS HA H 4.091 0.02 1 179 166 21 LYS C C 176.672 0.3 1 180 166 21 LYS CA C 57.211 0.3 1 181 166 21 LYS CB C 32.543 0.3 1 182 166 21 LYS CG C 24.598 0.3 1 183 166 21 LYS CD C 28.273 0.3 1 184 166 21 LYS CE C 43.155 0.3 1 185 166 21 LYS N N 123.948 0.3 1 186 167 22 ASP H H 8.012 0.02 1 187 167 22 ASP HA H 4.697 0.02 1 188 167 22 ASP HB2 H 2.449 0.02 2 189 167 22 ASP HB3 H 2.898 0.02 2 190 167 22 ASP C C 176.244 0.3 1 191 167 22 ASP CA C 52.921 0.3 1 192 167 22 ASP CB C 40.715 0.3 1 193 167 22 ASP N N 118.595 0.3 1 194 168 23 GLN H H 8.845 0.02 1 195 168 23 GLN HA H 3.845 0.02 1 196 168 23 GLN HB2 H 2.041 0.02 2 197 168 23 GLN HB3 H 2.177 0.02 2 198 168 23 GLN HG2 H 2.461 0.02 1 199 168 23 GLN HG3 H 2.461 0.02 1 200 168 23 GLN HE21 H 6.909 0.02 1 201 168 23 GLN HE22 H 7.251 0.02 1 202 168 23 GLN C C 178.408 0.3 1 203 168 23 GLN CA C 58.352 0.3 1 204 168 23 GLN CB C 28.189 0.3 1 205 168 23 GLN CG C 34.018 0.3 1 206 168 23 GLN N N 125.684 0.3 1 207 168 23 GLN NE2 N 113.215 0.3 1 208 169 24 ASP H H 8.353 0.02 1 209 169 24 ASP HA H 4.397 0.02 1 210 169 24 ASP HB2 H 2.561 0.02 2 211 169 24 ASP HB3 H 2.755 0.02 2 212 169 24 ASP C C 179.187 0.3 1 213 169 24 ASP CA C 57.288 0.3 1 214 169 24 ASP CB C 39.722 0.3 1 215 169 24 ASP N N 120.533 0.3 1 216 170 25 ARG H H 7.61 0.02 1 217 170 25 ARG HA H 3.899 0.02 1 218 170 25 ARG HB2 H 1.764 0.02 1 219 170 25 ARG HB3 H 1.764 0.02 1 220 170 25 ARG HG2 H 1.512 0.02 2 221 170 25 ARG HG3 H 1.72 0.02 2 222 170 25 ARG HD2 H 3.12 0.02 1 223 170 25 ARG HD3 H 3.12 0.02 1 224 170 25 ARG C C 180.326 0.3 1 225 170 25 ARG CA C 58.892 0.3 1 226 170 25 ARG CB C 29.793 0.3 1 227 170 25 ARG CG C 27.663 0.3 1 228 170 25 ARG CD C 43.31 0.3 1 229 170 25 ARG N N 121.232 0.3 1 230 171 26 VAL H H 7.991 0.02 1 231 171 26 VAL HA H 3.296 0.02 1 232 171 26 VAL HB H 1.96 0.02 1 233 171 26 VAL HG1 H 0.867 0.02 1 234 171 26 VAL HG2 H 0.377 0.02 1 235 171 26 VAL C C 176.79 0.3 1 236 171 26 VAL CA C 67.099 0.3 1 237 171 26 VAL CB C 31.51 0.3 1 238 171 26 VAL CG1 C 24.551 0.3 1 239 171 26 VAL CG2 C 21.922 0.3 1 240 171 26 VAL N N 121.872 0.3 1 241 172 27 LYS H H 7.839 0.02 1 242 172 27 LYS HA H 3.844 0.02 1 243 172 27 LYS HB2 H 1.86 0.02 1 244 172 27 LYS HB3 H 1.86 0.02 1 245 172 27 LYS HG2 H 1.374 0.02 2 246 172 27 LYS HG3 H 1.472 0.02 2 247 172 27 LYS HD2 H 1.603 0.02 1 248 172 27 LYS HD3 H 1.603 0.02 1 249 172 27 LYS HE2 H 2.917 0.02 1 250 172 27 LYS HE3 H 2.917 0.02 1 251 172 27 LYS C C 178.218 0.3 1 252 172 27 LYS CA C 59.437 0.3 1 253 172 27 LYS CB C 31.855 0.3 1 254 172 27 LYS CG C 24.834 0.3 1 255 172 27 LYS CD C 28.787 0.3 1 256 172 27 LYS CE C 41.862 0.3 1 257 172 27 LYS N N 119.351 0.3 1 258 173 28 LEU H H 7.421 0.02 1 259 173 28 LEU HA H 4.131 0.02 1 260 173 28 LEU HB2 H 1.545 0.02 2 261 173 28 LEU HB3 H 1.625 0.02 2 262 173 28 LEU HG H 1.441 0.02 1 263 173 28 LEU HD1 H 0.794 0.02 1 264 173 28 LEU HD2 H 0.802 0.02 1 265 173 28 LEU C C 180.572 0.3 1 266 173 28 LEU CA C 57.441 0.3 1 267 173 28 LEU CB C 42.077 0.3 1 268 173 28 LEU CG C 27.115 0.3 1 269 173 28 LEU CD1 C 24.53 0.3 1 270 173 28 LEU CD2 C 23.575 0.3 1 271 173 28 LEU N N 117.088 0.3 1 272 174 29 GLY H H 8.12 0.02 1 273 174 29 GLY HA2 H 3.559 0.02 2 274 174 29 GLY HA3 H 3.46 0.02 2 275 174 29 GLY C C 175.245 0.3 1 276 174 29 GLY CA C 47.665 0.3 1 277 174 29 GLY N N 109.997 0.3 1 278 175 30 VAL H H 8.936 0.02 1 279 175 30 VAL HA H 3.293 0.02 1 280 175 30 VAL HB H 1.946 0.02 1 281 175 30 VAL HG1 H 0.693 0.02 1 282 175 30 VAL HG2 H 0.693 0.02 1 283 175 30 VAL C C 177.597 0.3 1 284 175 30 VAL CA C 67.127 0.3 1 285 175 30 VAL CB C 31.043 0.3 1 286 175 30 VAL CG1 C 21.49 0.3 1 287 175 30 VAL CG2 C 21.047 0.3 1 288 175 30 VAL N N 122.147 0.3 1 289 176 31 ASP H H 8.281 0.02 1 290 176 31 ASP HA H 4.248 0.02 1 291 176 31 ASP HB2 H 2.442 0.02 2 292 176 31 ASP HB3 H 2.678 0.02 2 293 176 31 ASP CA C 57.268 0.3 1 294 176 31 ASP CB C 40.314 0.3 1 295 176 31 ASP N N 119.525 0.3 1 296 177 32 THR H H 7.473 0.02 1 297 177 32 THR HA H 3.678 0.02 1 298 177 32 THR HB H 4.172 0.02 1 299 177 32 THR HG2 H 0.965 0.02 1 300 177 32 THR CA C 66.943 0.3 1 301 177 32 THR CB C 67.956 0.3 1 302 177 32 THR CG2 C 22.15 0.3 1 303 177 32 THR N N 116.471 0.3 1 304 178 33 ILE HA H 3.541 0.02 1 305 178 33 ILE HB H 1.691 0.02 1 306 178 33 ILE HG2 H 0.55 0.02 1 307 178 33 ILE HD1 H 0.383 0.02 1 308 178 33 ILE C C 177.597 0.3 1 309 178 33 ILE CA C 66.605 0.3 1 310 178 33 ILE CB C 37.66 0.3 1 311 178 33 ILE CG1 C 29.229 0.3 1 312 178 33 ILE CG2 C 17.533 0.3 1 313 178 33 ILE CD1 C 12.538 0.3 1 314 179 34 ALA H H 8.709 0.02 1 315 179 34 ALA HA H 3.704 0.02 1 316 179 34 ALA HB H 1.408 0.02 1 317 179 34 ALA C C 178.522 0.3 1 318 179 34 ALA CA C 55.892 0.3 1 319 179 34 ALA CB C 17.803 0.3 1 320 179 34 ALA N N 119.884 0.3 1 321 180 35 LYS H H 7.444 0.02 1 322 180 35 LYS HA H 4.056 0.02 1 323 180 35 LYS HB2 H 1.785 0.02 2 324 180 35 LYS HB3 H 1.869 0.02 2 325 180 35 LYS HG2 H 1.38 0.02 2 326 180 35 LYS HG3 H 1.456 0.02 2 327 180 35 LYS HD2 H 1.581 0.02 1 328 180 35 LYS HD3 H 1.581 0.02 1 329 180 35 LYS HE2 H 2.876 0.02 1 330 180 35 LYS HE3 H 2.876 0.02 1 331 180 35 LYS C C 179.526 0.3 1 332 180 35 LYS CA C 59.115 0.3 1 333 180 35 LYS CB C 31.473 0.3 1 334 180 35 LYS CG C 24.91 0.3 1 335 180 35 LYS CD C 28.711 0.3 1 336 180 35 LYS CE C 42.014 0.3 1 337 180 35 LYS N N 117.408 0.3 1 338 181 36 TYR H H 7.716 0.02 1 339 181 36 TYR HA H 4.453 0.02 1 340 181 36 TYR HB2 H 3.121 0.02 2 341 181 36 TYR HB3 H 3.429 0.02 2 342 181 36 TYR HD1 H 7.344 0.02 1 343 181 36 TYR HD2 H 7.344 0.02 1 344 181 36 TYR HE1 H 6.762 0.02 1 345 181 36 TYR HE2 H 6.762 0.02 1 346 181 36 TYR C C 180.453 0.3 1 347 181 36 TYR CA C 61.003 0.3 1 348 181 36 TYR CB C 37.583 0.3 1 349 181 36 TYR CD1 C 132.468 0.3 1 350 181 36 TYR CD2 C 132.468 0.3 1 351 181 36 TYR CE1 C 118.411 0.3 1 352 181 36 TYR CE2 C 118.411 0.3 1 353 181 36 TYR N N 117.617 0.3 1 354 182 37 LEU H H 8.055 0.02 1 355 182 37 LEU HA H 4.165 0.02 1 356 182 37 LEU HB2 H 1.927 0.02 1 357 182 37 LEU HB3 H 1.927 0.02 1 358 182 37 LEU HD1 H 0.866 0.02 1 359 182 37 LEU HD2 H 0.947 0.02 1 360 182 37 LEU C C 179.668 0.3 1 361 182 37 LEU CA C 58.01 0.3 1 362 182 37 LEU CB C 39.875 0.3 1 363 182 37 LEU CG C 26.878 0.3 1 364 182 37 LEU CD1 C 24.242 0.3 1 365 182 37 LEU CD2 C 22.062 0.3 1 366 182 37 LEU N N 117.501 0.3 1 367 183 38 ASP H H 9.122 0.02 1 368 183 38 ASP HA H 4.37 0.02 1 369 183 38 ASP HB2 H 2.468 0.02 2 370 183 38 ASP HB3 H 2.756 0.02 2 371 183 38 ASP C C 178.384 0.3 1 372 183 38 ASP CA C 57.252 0.3 1 373 183 38 ASP CB C 40.562 0.3 1 374 183 38 ASP N N 122.536 0.3 1 375 184 39 ASN H H 7.892 0.02 1 376 184 39 ASN HA H 4.235 0.02 1 377 184 39 ASN HB2 H 2.77 0.02 1 378 184 39 ASN HB3 H 2.77 0.02 1 379 184 39 ASN HD21 H 6.799 0.02 1 380 184 39 ASN HD22 H 7.544 0.02 1 381 184 39 ASN C C 177.314 0.3 1 382 184 39 ASN CA C 55.608 0.3 1 383 184 39 ASN CB C 37.049 0.3 1 384 184 39 ASN N N 116.212 0.3 1 385 184 39 ASN ND2 N 111.266 0.3 1 386 185 40 ILE H H 7.074 0.02 1 387 185 40 ILE HA H 3.691 0.02 1 388 185 40 ILE HB H 1.832 0.02 1 389 185 40 ILE HG12 H 0.823 0.02 1 390 185 40 ILE HG13 H 0.823 0.02 1 391 185 40 ILE HG2 H 0.789 0.02 1 392 185 40 ILE HD1 H 1.128 0.02 1 393 185 40 ILE C C 177.178 0.3 1 394 185 40 ILE CA C 64.696 0.3 1 395 185 40 ILE CB C 38.729 0.3 1 396 185 40 ILE CG1 C 30.309 0.3 1 397 185 40 ILE CG2 C 16.958 0.3 1 398 185 40 ILE CD1 C 14.952 0.3 1 399 185 40 ILE N N 118.358 0.3 1 400 186 41 HIS H H 7.607 0.02 1 401 186 41 HIS HA H 4.189 0.02 1 402 186 41 HIS HB2 H 3.229 0.02 1 403 186 41 HIS HB3 H 3.229 0.02 1 404 186 41 HIS HD2 H 6.958 0.02 1 405 186 41 HIS HE1 H 7.997 0.02 1 406 186 41 HIS C C 177.098 0.3 1 407 186 41 HIS CA C 58.485 0.3 1 408 186 41 HIS CB C 29.598 0.3 1 409 186 41 HIS CD2 C 120.387 0.3 1 410 186 41 HIS CE1 C 137.48 0.3 1 411 186 41 HIS N N 116.647 0.3 1 412 186 41 HIS ND1 N 199.86 0.3 1 413 186 41 HIS NE2 N 182.67 0.3 1 414 187 42 LEU H H 8.192 0.02 1 415 187 42 LEU HA H 3.748 0.02 1 416 187 42 LEU HB2 H 1.326 0.02 1 417 187 42 LEU HB3 H 1.326 0.02 1 418 187 42 LEU HG H 1.451 0.02 1 419 187 42 LEU HD1 H 0.653 0.02 1 420 187 42 LEU HD2 H 0.69 0.02 1 421 187 42 LEU C C 177.217 0.3 1 422 187 42 LEU CA C 55.76 0.3 1 423 187 42 LEU CB C 42.647 0.3 1 424 187 42 LEU CG C 26.713 0.3 1 425 187 42 LEU CD1 C 22.402 0.3 1 426 187 42 LEU CD2 C 24.91 0.3 1 427 187 42 LEU N N 115.85 0.3 1 428 188 43 HIS H H 7.231 0.02 1 429 188 43 HIS HA H 5.213 0.02 1 430 188 43 HIS HB2 H 3.107 0.02 2 431 188 43 HIS HB3 H 3.347 0.02 2 432 188 43 HIS HD2 H 6.939 0.02 1 433 188 43 HIS HE1 H 8.365 0.02 1 434 188 43 HIS C C 173.176 0.3 1 435 188 43 HIS CA C 52.324 0.3 1 436 188 43 HIS CB C 28.877 0.3 1 437 188 43 HIS CD2 C 121.334 0.3 1 438 188 43 HIS CE1 C 135.922 0.3 1 439 188 43 HIS N N 114.581 0.3 1 440 188 43 HIS NE2 N 178.6 0.3 1 441 189 44 PRO HA H 4.437 0.02 1 442 189 44 PRO HB2 H 1.929 0.02 2 443 189 44 PRO HB3 H 2.262 0.02 2 444 189 44 PRO HG2 H 1.863 0.02 2 445 189 44 PRO HG3 H 1.948 0.02 2 446 189 44 PRO HD2 H 3.304 0.02 2 447 189 44 PRO HD3 H 3.494 0.02 2 448 189 44 PRO C C 177.81 0.3 1 449 189 44 PRO CA C 65.115 0.3 1 450 189 44 PRO CB C 31.74 0.3 1 451 189 44 PRO CG C 27.078 0.3 1 452 189 44 PRO CD C 50.113 0.3 1 453 190 45 GLU H H 9.289 0.02 1 454 190 45 GLU HA H 4.306 0.02 1 455 190 45 GLU HB2 H 1.943 0.02 2 456 190 45 GLU HB3 H 2.135 0.02 2 457 190 45 GLU HG2 H 2.311 0.02 1 458 190 45 GLU HG3 H 2.311 0.02 1 459 190 45 GLU C C 176.315 0.3 1 460 190 45 GLU CA C 56.346 0.3 1 461 190 45 GLU CB C 28.8 0.3 1 462 190 45 GLU CG C 35.925 0.3 1 463 190 45 GLU N N 117.623 0.3 1 464 191 46 GLU H H 7.483 0.02 1 465 191 46 GLU HA H 4.465 0.02 1 466 191 46 GLU HB2 H 2.094 0.02 1 467 191 46 GLU HB3 H 2.094 0.02 1 468 191 46 GLU HG2 H 1.934 0.02 1 469 191 46 GLU HG3 H 1.934 0.02 1 470 191 46 GLU C C 176.149 0.3 1 471 191 46 GLU CA C 55.302 0.3 1 472 191 46 GLU CB C 30.328 0.3 1 473 191 46 GLU CG C 36.541 0.3 1 474 191 46 GLU N N 120.806 0.3 1 475 192 47 GLU H H 8.851 0.02 1 476 192 47 GLU HA H 3.692 0.02 1 477 192 47 GLU HB2 H 1.924 0.02 2 478 192 47 GLU HB3 H 1.97 0.02 2 479 192 47 GLU HG2 H 2.147 0.02 1 480 192 47 GLU HG3 H 2.147 0.02 1 481 192 47 GLU C C 178.67 0.3 1 482 192 47 GLU CA C 59.313 0.3 1 483 192 47 GLU CB C 29.275 0.3 1 484 192 47 GLU CG C 36.009 0.3 1 485 192 47 GLU N N 129.327 0.3 1 486 193 48 LYS H H 8.883 0.02 1 487 193 48 LYS HA H 3.949 0.02 1 488 193 48 LYS HB2 H 1.488 0.02 2 489 193 48 LYS HB3 H 1.64 0.02 2 490 193 48 LYS HG3 H 0.789 0.02 2 491 193 48 LYS HD2 H 1.294 0.02 1 492 193 48 LYS HD3 H 1.294 0.02 1 493 193 48 LYS HE2 H 2.502 0.02 1 494 193 48 LYS HE3 H 2.502 0.02 1 495 193 48 LYS C C 177.739 0.3 1 496 193 48 LYS CA C 59.044 0.3 1 497 193 48 LYS CB C 31.12 0.3 1 498 193 48 LYS CG C 23.671 0.3 1 499 193 48 LYS CD C 29.598 0.3 1 500 193 48 LYS CE C 41.591 0.3 1 501 193 48 LYS N N 117.524 0.3 1 502 194 49 TYR H H 6.669 0.02 1 503 194 49 TYR HA H 4.65 0.02 1 504 194 49 TYR HB2 H 2.985 0.02 2 505 194 49 TYR HB3 H 3.358 0.02 2 506 194 49 TYR HD1 H 7.277 0.02 1 507 194 49 TYR HD2 H 7.277 0.02 1 508 194 49 TYR HE1 H 6.568 0.02 1 509 194 49 TYR HE2 H 6.568 0.02 1 510 194 49 TYR C C 175.483 0.3 1 511 194 49 TYR CA C 58.378 0.3 1 512 194 49 TYR CB C 37.426 0.3 1 513 194 49 TYR CD1 C 132.798 0.3 1 514 194 49 TYR CD2 C 132.798 0.3 1 515 194 49 TYR CE1 C 117.961 0.3 1 516 194 49 TYR CE2 C 117.961 0.3 1 517 194 49 TYR N N 114.868 0.3 1 518 195 50 ARG H H 7.63 0.02 1 519 195 50 ARG HA H 4.266 0.02 1 520 195 50 ARG HB2 H 1.887 0.02 2 521 195 50 ARG HB3 H 2.157 0.02 2 522 195 50 ARG HG2 H 1.485 0.02 2 523 195 50 ARG HG3 H 1.786 0.02 2 524 195 50 ARG HD2 H 3.149 0.02 2 525 195 50 ARG HD3 H 3.103 0.02 2 526 195 50 ARG C C 173.271 0.3 1 527 195 50 ARG CA C 56.306 0.3 1 528 195 50 ARG CB C 30.862 0.3 1 529 195 50 ARG CG C 28.711 0.3 1 530 195 50 ARG CD C 43.994 0.3 1 531 195 50 ARG N N 113.951 0.3 1 532 196 51 LYS H H 7.03 0.02 1 533 196 51 LYS HA H 5.23 0.02 1 534 196 51 LYS HB2 H 1.602 0.02 2 535 196 51 LYS HB3 H 1.483 0.02 2 536 196 51 LYS HG2 H 1.091 0.02 2 537 196 51 LYS HG3 H 1.169 0.02 2 538 196 51 LYS HD2 H 1.097 0.02 1 539 196 51 LYS HD3 H 1.097 0.02 1 540 196 51 LYS HE2 H 2.267 0.02 1 541 196 51 LYS HE3 H 2.267 0.02 1 542 196 51 LYS C C 174.722 0.3 1 543 196 51 LYS CA C 54.51 0.3 1 544 196 51 LYS CB C 34.452 0.3 1 545 196 51 LYS CG C 24.454 0.3 1 546 196 51 LYS CD C 29.29 0.3 1 547 196 51 LYS CE C 41.34 0.3 1 548 196 51 LYS N N 117.413 0.3 1 549 197 52 ILE H H 9.338 0.02 1 550 197 52 ILE HA H 3.988 0.02 1 551 197 52 ILE HB H 1.327 0.02 1 552 197 52 ILE HG12 H 0.674 0.02 2 553 197 52 ILE HG13 H 1.215 0.02 2 554 197 52 ILE HG2 H 0.122 0.02 1 555 197 52 ILE HD1 H 0.151 0.02 1 556 197 52 ILE C C 174.658 0.3 1 557 197 52 ILE CA C 60.312 0.3 1 558 197 52 ILE CB C 40.715 0.3 1 559 197 52 ILE CG1 C 26.789 0.3 1 560 197 52 ILE CG2 C 16.381 0.3 1 561 197 52 ILE CD1 C 13.66 0.3 1 562 197 52 ILE N N 124.946 0.3 1 563 198 53 LYS H H 8.452 0.02 1 564 198 53 LYS HA H 3.268 0.02 1 565 198 53 LYS HB2 H 1.38 0.02 2 566 198 53 LYS HB3 H 1.516 0.02 2 567 198 53 LYS HG2 H 0.58 0.02 2 568 198 53 LYS HG3 H 0.69 0.02 2 569 198 53 LYS HD2 H 1.462 0.02 1 570 198 53 LYS HD3 H 1.462 0.02 1 571 198 53 LYS HE2 H 2.698 0.02 1 572 198 53 LYS HE3 H 2.698 0.02 1 573 198 53 LYS C C 176.434 0.3 1 574 198 53 LYS CA C 56.628 0.3 1 575 198 53 LYS CB C 33.235 0.3 1 576 198 53 LYS CG C 25.729 0.3 1 577 198 53 LYS CD C 29.241 0.3 1 578 198 53 LYS CE C 41.83 0.3 1 579 198 53 LYS N N 129.908 0.3 1 580 199 54 LEU H H 7.141 0.02 1 581 199 54 LEU HA H 2.998 0.02 1 582 199 54 LEU HB2 H 1.016 0.02 2 583 199 54 LEU HB3 H 1.092 0.02 2 584 199 54 LEU HG H 0.736 0.02 1 585 199 54 LEU HD1 H 0.003 0.02 1 586 199 54 LEU C C 178.722 0.3 1 587 199 54 LEU CA C 58.194 0.3 1 588 199 54 LEU CB C 40.143 0.3 1 589 199 54 LEU CG C 29.09 0.3 1 590 199 54 LEU CD1 C 24.25 0.3 1 591 199 54 LEU CD2 C 24.57 0.3 1 592 199 54 LEU N N 127.631 0.3 1 593 200 55 GLN H H 8.307 0.02 1 594 200 55 GLN HA H 4.111 0.02 1 595 200 55 GLN HB2 H 1.62 0.02 1 596 200 55 GLN HB3 H 1.62 0.02 1 597 200 55 GLN HG2 H 2.194 0.02 1 598 200 55 GLN HG3 H 2.194 0.02 1 599 200 55 GLN C C 175.69 0.3 1 600 200 55 GLN CA C 54.971 0.3 1 601 200 55 GLN CB C 26.815 0.3 1 602 200 55 GLN CG C 33.824 0.3 1 603 200 55 GLN N N 115.089 0.3 1 604 201 56 ASN H H 7.238 0.02 1 605 201 56 ASN HA H 4.492 0.02 1 606 201 56 ASN HB2 H 2.633 0.02 2 607 201 56 ASN HB3 H 2.819 0.02 2 608 201 56 ASN HD21 H 6.844 0.02 1 609 201 56 ASN HD22 H 7.672 0.02 1 610 201 56 ASN C C 175.424 0.3 1 611 201 56 ASN CA C 53.359 0.3 1 612 201 56 ASN CB C 40.985 0.3 1 613 201 56 ASN N N 120.779 0.3 1 614 201 56 ASN ND2 N 113.882 0.3 1 615 202 57 LYS HA H 3.904 0.02 1 616 202 57 LYS HB2 H 1.83 0.02 2 617 202 57 LYS HB3 H 1.738 0.02 2 618 202 57 LYS HG2 H 1.294 0.02 2 619 202 57 LYS HG3 H 1.448 0.02 2 620 202 57 LYS HD2 H 1.612 0.02 1 621 202 57 LYS HD3 H 1.612 0.02 1 622 202 57 LYS HE2 H 2.916 0.02 1 623 202 57 LYS HE3 H 2.916 0.02 1 624 202 57 LYS C C 177.956 0.3 1 625 202 57 LYS CA C 60.19 0.3 1 626 202 57 LYS CB C 32.695 0.3 1 627 202 57 LYS CG C 24.62 0.3 1 628 202 57 LYS CD C 29.302 0.3 1 629 203 58 VAL H H 7.732 0.02 1 630 203 58 VAL HA H 3.671 0.02 1 631 203 58 VAL HB H 2.159 0.02 1 632 203 58 VAL HG1 H 0.837 0.02 1 633 203 58 VAL HG2 H 0.966 0.02 1 634 203 58 VAL C C 178.004 0.3 1 635 203 58 VAL CA C 66.44 0.3 1 636 203 58 VAL CB C 31.168 0.3 1 637 203 58 VAL CG1 C 21.355 0.3 1 638 203 58 VAL CG2 C 22.414 0.3 1 639 203 58 VAL N N 118.358 0.3 1 640 204 59 PHE H H 7.92 0.02 1 641 204 59 PHE HA H 3.783 0.02 1 642 204 59 PHE HB2 H 3.005 0.02 2 643 204 59 PHE HB3 H 3.436 0.02 2 644 204 59 PHE HD1 H 7.107 0.02 1 645 204 59 PHE HD2 H 7.107 0.02 1 646 204 59 PHE HE1 H 6.789 0.02 1 647 204 59 PHE HE2 H 6.789 0.02 1 648 204 59 PHE C C 180.16 0.3 1 649 204 59 PHE CA C 62.246 0.3 1 650 204 59 PHE CB C 39.34 0.3 1 651 204 59 PHE CD1 C 132.582 0.3 1 652 204 59 PHE CD2 C 132.582 0.3 1 653 204 59 PHE CE1 C 130 0.3 1 654 204 59 PHE CE2 C 130 0.3 1 655 204 59 PHE N N 121.903 0.3 1 656 205 60 GLN H H 8.879 0.02 1 657 205 60 GLN HA H 3.839 0.02 1 658 205 60 GLN HB2 H 2.141 0.02 1 659 205 60 GLN HB3 H 2.141 0.02 1 660 205 60 GLN HG2 H 2.378 0.02 1 661 205 60 GLN HG3 H 2.378 0.02 1 662 205 60 GLN C C 177.81 0.3 1 663 205 60 GLN CA C 59.274 0.3 1 664 205 60 GLN CB C 28.951 0.3 1 665 205 60 GLN CG C 33.696 0.3 1 666 205 60 GLN N N 118.831 0.3 1 667 206 61 GLU H H 8.424 0.02 1 668 206 61 GLU HA H 4.04 0.02 1 669 206 61 GLU HB2 H 2.085 0.02 1 670 206 61 GLU HB3 H 2.085 0.02 1 671 206 61 GLU HG2 H 2.448 0.02 1 672 206 61 GLU HG3 H 2.448 0.02 1 673 206 61 GLU C C 178.408 0.3 1 674 206 61 GLU CA C 58.402 0.3 1 675 206 61 GLU CB C 30.557 0.3 1 676 206 61 GLU CG C 36.823 0.3 1 677 206 61 GLU N N 115.099 0.3 1 678 207 62 ARG H H 8.088 0.02 1 679 207 62 ARG HA H 4.38 0.02 1 680 207 62 ARG HB2 H 1.869 0.02 1 681 207 62 ARG HB3 H 1.869 0.02 1 682 207 62 ARG HG2 H 1.473 0.02 2 683 207 62 ARG HG3 H 1.782 0.02 2 684 207 62 ARG HD2 H 2.869 0.02 1 685 207 62 ARG HD3 H 2.869 0.02 1 686 207 62 ARG C C 175.958 0.3 1 687 207 62 ARG CA C 56.242 0.3 1 688 207 62 ARG CB C 32.488 0.3 1 689 207 62 ARG CG C 27.723 0.3 1 690 207 62 ARG CD C 44.241 0.3 1 691 207 62 ARG N N 111.698 0.3 1 692 208 63 ILE H H 7.471 0.02 1 693 208 63 ILE HA H 3.971 0.02 1 694 208 63 ILE HB H 0.957 0.02 1 695 208 63 ILE HG12 H 1.243 0.02 1 696 208 63 ILE HG13 H 1.243 0.02 1 697 208 63 ILE HG2 H 0.383 0.02 1 698 208 63 ILE HD1 H 0.66 0.02 1 699 208 63 ILE C C 177.837 0.3 1 700 208 63 ILE CA C 62.603 0.3 1 701 208 63 ILE CB C 38.194 0.3 1 702 208 63 ILE CG1 C 27.799 0.3 1 703 208 63 ILE CG2 C 18.287 0.3 1 704 208 63 ILE CD1 C 14.826 0.3 1 705 208 63 ILE N N 114.807 0.3 1 706 209 64 ASN H H 8.186 0.02 1 707 209 64 ASN HA H 4.26 0.02 1 708 209 64 ASN HB2 H 2.691 0.02 2 709 209 64 ASN HB3 H 2.95 0.02 2 710 209 64 ASN HD21 H 7.073 0.02 1 711 209 64 ASN HD22 H 7.902 0.02 1 712 209 64 ASN C C 173.961 0.3 1 713 209 64 ASN CA C 56.03 0.3 1 714 209 64 ASN CB C 40.256 0.3 1 715 209 64 ASN N N 117.195 0.3 1 716 209 64 ASN ND2 N 115.58 0.3 1 717 210 65 CYS H H 7.002 0.02 1 718 210 65 CYS HA H 4.477 0.02 1 719 210 65 CYS HB2 H 2.801 0.02 2 720 210 65 CYS HB3 H 3.15 0.02 2 721 210 65 CYS C C 173.224 0.3 1 722 210 65 CYS CA C 55.837 0.3 1 723 210 65 CYS CB C 27.426 0.3 1 724 210 65 CYS N N 108.655 0.3 1 725 211 66 LEU H H 7.345 0.02 1 726 211 66 LEU HA H 4.464 0.02 1 727 211 66 LEU HB2 H 1.061 0.02 2 728 211 66 LEU HB3 H 1.888 0.02 2 729 211 66 LEU HG H 1.519 0.02 1 730 211 66 LEU HD1 H 0.775 0.02 1 731 211 66 LEU HD2 H 0.546 0.02 1 732 211 66 LEU C C 176.363 0.3 1 733 211 66 LEU CA C 53.118 0.3 1 734 211 66 LEU CB C 43.275 0.3 1 735 211 66 LEU CG C 26.027 0.3 1 736 211 66 LEU CD1 C 26.953 0.3 1 737 211 66 LEU CD2 C 22.554 0.3 1 738 211 66 LEU N N 123.312 0.3 1 739 212 67 GLU H H 9.405 0.02 1 740 212 67 GLU HA H 4.221 0.02 1 741 212 67 GLU HB2 H 1.696 0.02 2 742 212 67 GLU HB3 H 1.858 0.02 2 743 212 67 GLU HG2 H 2.266 0.02 2 744 212 67 GLU HG3 H 2.224 0.02 2 745 212 67 GLU C C 177.766 0.3 1 746 212 67 GLU CA C 57.043 0.3 1 747 212 67 GLU CB C 30.022 0.3 1 748 212 67 GLU CG C 35.857 0.3 1 749 212 67 GLU N N 124.995 0.3 1 750 213 68 GLY H H 8.632 0.02 1 751 213 68 GLY HA2 H 3.519 0.02 2 752 213 68 GLY HA3 H 4.089 0.02 2 753 213 68 GLY C C 174.175 0.3 1 754 213 68 GLY CA C 45.985 0.3 1 755 213 68 GLY N N 109.6 0.3 1 756 214 69 THR H H 7.307 0.02 1 757 214 69 THR HA H 3.681 0.02 1 758 214 69 THR HB H 3.855 0.02 1 759 214 69 THR HG2 H 1.065 0.02 1 760 214 69 THR C C 177.052 0.3 1 761 214 69 THR CA C 64.849 0.3 1 762 214 69 THR CB C 67.864 0.3 1 763 214 69 THR CG2 C 24.104 0.3 1 764 214 69 THR N N 109.676 0.3 1 765 215 70 HIS H H 8.306 0.02 1 766 215 70 HIS HA H 4.487 0.02 1 767 215 70 HIS HB2 H 3.134 0.02 2 768 215 70 HIS HB3 H 3.25 0.02 2 769 215 70 HIS HD2 H 7.283 0.02 1 770 215 70 HIS HE1 H 7.942 0.02 1 771 215 70 HIS C C 177.336 0.3 1 772 215 70 HIS CA C 60.635 0.3 1 773 215 70 HIS CB C 29.138 0.3 1 774 215 70 HIS CD2 C 118.171 0.3 1 775 215 70 HIS CE1 C 137.484 0.3 1 776 215 70 HIS N N 122.59 0.3 1 777 215 70 HIS ND1 N 228.94 0.3 1 778 215 70 HIS NE2 N 168.08 0.3 1 779 216 71 GLU H H 8.717 0.02 1 780 216 71 GLU HA H 3.854 0.02 1 781 216 71 GLU HB2 H 1.916 0.02 2 782 216 71 GLU HB3 H 1.978 0.02 2 783 216 71 GLU HG2 H 2.255 0.02 2 784 216 71 GLU HG3 H 2.325 0.02 2 785 216 71 GLU C C 179.282 0.3 1 786 216 71 GLU CA C 60.045 0.3 1 787 216 71 GLU CB C 28.8 0.3 1 788 216 71 GLU CG C 37.61 0.3 1 789 216 71 GLU N N 118.305 0.3 1 790 217 72 PHE H H 7.971 0.02 1 791 217 72 PHE HA H 4.305 0.02 1 792 217 72 PHE HB2 H 2.933 0.02 1 793 217 72 PHE HB3 H 2.933 0.02 1 794 217 72 PHE HD1 H 6.727 0.02 1 795 217 72 PHE HD2 H 6.727 0.02 1 796 217 72 PHE HE1 H 6.673 0.02 1 797 217 72 PHE HE2 H 6.673 0.02 1 798 217 72 PHE C C 176.125 0.3 1 799 217 72 PHE CA C 61.786 0.3 1 800 217 72 PHE CB C 39.111 0.3 1 801 217 72 PHE CD1 C 131.116 0.3 1 802 217 72 PHE CE1 C 130.973 0.3 1 803 217 72 PHE N N 122.189 0.3 1 804 218 73 PHE H H 8.051 0.02 1 805 218 73 PHE HA H 3.491 0.02 1 806 218 73 PHE HB2 H 1.692 0.02 2 807 218 73 PHE HB3 H 2.521 0.02 2 808 218 73 PHE HD1 H 6.584 0.02 1 809 218 73 PHE HD2 H 6.584 0.02 1 810 218 73 PHE HE1 H 6.624 0.02 1 811 218 73 PHE HE2 H 6.624 0.02 1 812 218 73 PHE HZ H 6.884 0.02 1 813 218 73 PHE C C 178.289 0.3 1 814 218 73 PHE CA C 63.321 0.3 1 815 218 73 PHE CB C 37.489 0.3 1 816 218 73 PHE CD1 C 131.387 0.3 1 817 218 73 PHE CD2 C 131.387 0.3 1 818 218 73 PHE CE1 C 129.344 0.3 1 819 218 73 PHE CE2 C 129.344 0.3 1 820 218 73 PHE CZ C 127.392 0.3 1 821 218 73 PHE N N 116.861 0.3 1 822 219 74 GLU H H 7.973 0.02 1 823 219 74 GLU HA H 4.607 0.02 1 824 219 74 GLU HB2 H 1.918 0.02 2 825 219 74 GLU HB3 H 2.013 0.02 2 826 219 74 GLU HG2 H 2.291 0.02 2 827 219 74 GLU HG3 H 2.538 0.02 2 828 219 74 GLU C C 180.311 0.3 1 829 219 74 GLU CA C 58.412 0.3 1 830 219 74 GLU CB C 29.275 0.3 1 831 219 74 GLU CG C 37.334 0.3 1 832 219 74 GLU N N 116.1 0.3 1 833 220 75 ALA H H 8.269 0.02 1 834 220 75 ALA HA H 3.934 0.02 1 835 220 75 ALA HB H 1.176 0.02 1 836 220 75 ALA C C 179.353 0.3 1 837 220 75 ALA CA C 54.326 0.3 1 838 220 75 ALA CB C 17.955 0.3 1 839 220 75 ALA N N 122.96 0.3 1 840 221 76 ILE H H 7.31 0.02 1 841 221 76 ILE HA H 3.887 0.02 1 842 221 76 ILE HB H 1.825 0.02 1 843 221 76 ILE HG12 H 1.151 0.02 2 844 221 76 ILE HG13 H 1.229 0.02 2 845 221 76 ILE HG2 H -0.234 0.02 1 846 221 76 ILE HD1 H 0.454 0.02 1 847 221 76 ILE C C 175.507 0.3 1 848 221 76 ILE CA C 61.417 0.3 1 849 221 76 ILE CB C 37.334 0.3 1 850 221 76 ILE CG1 C 24.578 0.3 1 851 221 76 ILE CG2 C 16.566 0.3 1 852 221 76 ILE CD1 C 15.971 0.3 1 853 221 76 ILE N N 107.943 0.3 1 854 222 77 GLY H H 7.127 0.02 1 855 222 77 GLY HA2 H 3.855 0.02 1 856 222 77 GLY HA3 H 3.855 0.02 1 857 222 77 GLY C C 175.608 0.3 1 858 222 77 GLY CA C 45.051 0.3 1 859 222 77 GLY N N 104.613 0.3 1 860 223 78 PHE H H 8.373 0.02 1 861 223 78 PHE HA H 4.847 0.02 1 862 223 78 PHE HB2 H 2.498 0.02 2 863 223 78 PHE HB3 H 2.718 0.02 2 864 223 78 PHE HD1 H 7.081 0.02 1 865 223 78 PHE HD2 H 7.081 0.02 1 866 223 78 PHE HE1 H 7.043 0.02 1 867 223 78 PHE HE2 H 7.043 0.02 1 868 223 78 PHE HZ H 6.983 0.02 1 869 223 78 PHE C C 175.608 0.3 1 870 223 78 PHE CA C 58.342 0.3 1 871 223 78 PHE CB C 39.875 0.3 1 872 223 78 PHE CD1 C 132.648 0.3 1 873 223 78 PHE CD2 C 132.648 0.3 1 874 223 78 PHE CE1 C 131.28 0.3 1 875 223 78 PHE CE2 C 131.28 0.3 1 876 223 78 PHE CZ C 128.99 0.3 1 877 223 78 PHE N N 119.436 0.3 1 878 224 79 GLN H H 8.951 0.02 1 879 224 79 GLN HA H 4.817 0.02 1 880 224 79 GLN HB2 H 1.914 0.02 2 881 224 79 GLN HB3 H 1.984 0.02 2 882 224 79 GLN HG2 H 2.28 0.02 1 883 224 79 GLN HG3 H 2.28 0.02 1 884 224 79 GLN C C 175.081 0.3 1 885 224 79 GLN CA C 53.635 0.3 1 886 224 79 GLN CB C 31.84 0.3 1 887 224 79 GLN CG C 33.834 0.3 1 888 224 79 GLN N N 118.909 0.3 1 889 225 80 LYS H H 9.183 0.02 1 890 225 80 LYS HA H 4.875 0.02 1 891 225 80 LYS HB2 H 1.441 0.02 2 892 225 80 LYS HB3 H 1.72 0.02 2 893 225 80 LYS HG2 H 0.777 0.02 2 894 225 80 LYS HG3 H 0.864 0.02 2 895 225 80 LYS HD2 H 1.247 0.02 2 896 225 80 LYS HD3 H 1.311 0.02 2 897 225 80 LYS HE2 H 2.51 0.02 2 898 225 80 LYS HE3 H 2.594 0.02 2 899 225 80 LYS C C 176.291 0.3 1 900 225 80 LYS CA C 56.074 0.3 1 901 225 80 LYS CB C 32.06 0.3 1 902 225 80 LYS CG C 24.624 0.3 1 903 225 80 LYS CD C 28.701 0.3 1 904 225 80 LYS CE C 41.036 0.3 1 905 225 80 LYS N N 126.756 0.3 1 906 226 81 VAL H H 9.269 0.02 1 907 226 81 VAL HA H 4.443 0.02 1 908 226 81 VAL HB H 1.871 0.02 1 909 226 81 VAL HG1 H 0.758 0.02 1 910 226 81 VAL HG2 H 0.774 0.02 1 911 226 81 VAL C C 173.557 0.3 1 912 226 81 VAL CA C 60.082 0.3 1 913 226 81 VAL CB C 36.132 0.3 1 914 226 81 VAL CG1 C 20.056 0.3 1 915 226 81 VAL CG2 C 21.263 0.3 1 916 226 81 VAL N N 125.39 0.3 1 917 227 82 LEU H H 8.16 0.02 1 918 227 82 LEU HA H 4.87 0.02 1 919 227 82 LEU HB2 H 1.211 0.02 2 920 227 82 LEU HB3 H 1.503 0.02 2 921 227 82 LEU HG H 1.363 0.02 1 922 227 82 LEU HD1 H 0.676 0.02 1 923 227 82 LEU HD2 H 0.618 0.02 1 924 227 82 LEU C C 176.648 0.3 1 925 227 82 LEU CA C 53.322 0.3 1 926 227 82 LEU CB C 42.853 0.3 1 927 227 82 LEU CG C 27.074 0.3 1 928 227 82 LEU CD1 C 24.531 0.3 1 929 227 82 LEU CD2 C 24.5 0.3 1 930 227 82 LEU N N 124.229 0.3 1 931 228 83 LEU H H 9.011 0.02 1 932 228 83 LEU HA H 4.86 0.02 1 933 228 83 LEU HB2 H 1.273 0.02 2 934 228 83 LEU HB3 H 1.524 0.02 2 935 228 83 LEU HG H 1.372 0.02 1 936 228 83 LEU HD1 H 0.233 0.02 1 937 228 83 LEU HD2 H 0.689 0.02 1 938 228 83 LEU C C 174.222 0.3 1 939 228 83 LEU CA C 51.586 0.3 1 940 228 83 LEU CB C 43.274 0.3 1 941 228 83 LEU CG C 24.483 0.3 1 942 228 83 LEU CD1 C 24.532 0.3 1 943 228 83 LEU CD2 C 22.991 0.3 1 944 228 83 LEU N N 125.977 0.3 1 945 229 84 PRO HA H 4.251 0.02 1 946 229 84 PRO HB2 H 1.766 0.02 2 947 229 84 PRO HB3 H 2.164 0.02 2 948 229 84 PRO HG2 H 1.875 0.02 2 949 229 84 PRO HG3 H 1.948 0.02 2 950 229 84 PRO HD2 H 3.505 0.02 2 951 229 84 PRO HD3 H 3.708 0.02 2 952 229 84 PRO C C 176.291 0.3 1 953 229 84 PRO CA C 62.679 0.3 1 954 229 84 PRO CB C 31.879 0.3 1 955 229 84 PRO CG C 27.118 0.3 1 956 229 84 PRO CD C 50.463 0.3 1 957 230 85 ALA H H 8.731 0.02 1 958 230 85 ALA HA H 4.353 0.02 1 959 230 85 ALA HB H 1.304 0.02 1 960 230 85 ALA C C 177.457 0.3 1 961 230 85 ALA CA C 51.471 0.3 1 962 230 85 ALA CB C 20.572 0.3 1 963 230 85 ALA N N 125.949 0.3 1 964 231 86 GLN H H 8.357 0.02 1 965 231 86 GLN HA H 4.126 0.02 1 966 231 86 GLN HB2 H 1.883 0.02 2 967 231 86 GLN HB3 H 1.959 0.02 2 968 231 86 GLN HG2 H 2.232 0.02 1 969 231 86 GLN HG3 H 2.232 0.02 1 970 231 86 GLN C C 176.007 0.3 1 971 231 86 GLN CA C 56.202 0.3 1 972 231 86 GLN CB C 29.321 0.3 1 973 231 86 GLN CG C 33.618 0.3 1 974 231 86 GLN N N 119.006 0.3 1 975 232 87 ASP H H 8.539 0.02 1 976 232 87 ASP HA H 4.354 0.02 1 977 232 87 ASP HB2 H 2.655 0.02 1 978 232 87 ASP HB3 H 2.655 0.02 1 979 232 87 ASP C C 175.294 0.3 1 980 232 87 ASP CA C 55.155 0.3 1 981 232 87 ASP CB C 40.409 0.3 1 982 232 87 ASP N N 118.779 0.3 1 983 233 88 GLN H H 7.844 0.02 1 984 233 88 GLN HA H 4.33 0.02 1 985 233 88 GLN HB2 H 1.938 0.02 1 986 233 88 GLN HB3 H 1.938 0.02 1 987 233 88 GLN HG2 H 2.181 0.02 1 988 233 88 GLN HG3 H 2.181 0.02 1 989 233 88 GLN C C 175.371 0.3 1 990 233 88 GLN CA C 55.302 0.3 1 991 233 88 GLN CB C 29.183 0.3 1 992 233 88 GLN CG C 31.995 0.3 1 993 233 88 GLN N N 115.739 0.3 1 994 234 89 GLU H H 8.242 0.02 1 995 234 89 GLU HA H 4.154 0.02 1 996 234 89 GLU HB2 H 1.857 0.02 1 997 234 89 GLU HB3 H 1.857 0.02 1 998 234 89 GLU HG2 H 2.167 0.02 1 999 234 89 GLU HG3 H 2.167 0.02 1 1000 234 89 GLU C C 176.482 0.3 1 1001 234 89 GLU CA C 56.982 0.3 1 1002 234 89 GLU CB C 30.404 0.3 1 1003 234 89 GLU CG C 36.389 0.3 1 1004 234 89 GLU N N 120.165 0.3 1 1005 235 90 ASP H H 8.119 0.02 1 1006 235 90 ASP HA H 4.772 0.02 1 1007 235 90 ASP HB2 H 2.355 0.02 2 1008 235 90 ASP HB3 H 2.561 0.02 2 1009 235 90 ASP C C 174.199 0.3 1 1010 235 90 ASP CA C 52.705 0.3 1 1011 235 90 ASP CB C 40.18 0.3 1 1012 235 90 ASP N N 120.051 0.3 1 1013 236 91 PRO HA H 4.356 0.02 1 1014 236 91 PRO HB2 H 1.586 0.02 2 1015 236 91 PRO HB3 H 1.943 0.02 2 1016 236 91 PRO HG2 H 1.854 0.02 2 1017 236 91 PRO HG3 H 1.883 0.02 2 1018 236 91 PRO HD2 H 3.523 0.02 2 1019 236 91 PRO HD3 H 3.777 0.02 2 1020 236 91 PRO C C 175.556 0.3 1 1021 236 91 PRO CA C 62.805 0.3 1 1022 236 91 PRO CB C 32.543 0.3 1 1023 236 91 PRO CG C 27.157 0.3 1 1024 236 91 PRO CD C 50.278 0.3 1 1025 237 92 GLU H H 8.546 0.02 1 1026 237 92 GLU HA H 4.426 0.02 1 1027 237 92 GLU HB2 H 1.724 0.02 2 1028 237 92 GLU HB3 H 1.91 0.02 2 1029 237 92 GLU HG2 H 2.013 0.02 1 1030 237 92 GLU HG3 H 2.013 0.02 1 1031 237 92 GLU C C 174.891 0.3 1 1032 237 92 GLU CA C 54.689 0.3 1 1033 237 92 GLU CB C 33.688 0.3 1 1034 237 92 GLU CG C 36.663 0.3 1 1035 237 92 GLU N N 119.778 0.3 1 1036 238 93 GLU HA H 4.776 0.02 1 1037 238 93 GLU HB2 H 1.465 0.02 2 1038 238 93 GLU HB3 H 1.652 0.02 2 1039 238 93 GLU HG2 H 1.766 0.02 2 1040 238 93 GLU HG3 H 2.068 0.02 2 1041 238 93 GLU C C 176.41 0.3 1 1042 238 93 GLU CA C 55.913 0.3 1 1043 238 93 GLU CB C 32.161 0.3 1 1044 238 93 GLU CG C 37.282 0.3 1 1045 239 94 PHE H H 9.089 0.02 1 1046 239 94 PHE HA H 4.998 0.02 1 1047 239 94 PHE HB2 H 2.444 0.02 1 1048 239 94 PHE HB3 H 2.444 0.02 1 1049 239 94 PHE HD1 H 6.847 0.02 1 1050 239 94 PHE HD2 H 6.847 0.02 1 1051 239 94 PHE HE1 H 7.192 0.02 1 1052 239 94 PHE HE2 H 7.192 0.02 1 1053 239 94 PHE HZ H 7.127 0.02 1 1054 239 94 PHE C C 175.508 0.3 1 1055 239 94 PHE CA C 56.174 0.3 1 1056 239 94 PHE CB C 43.77 0.3 1 1057 239 94 PHE CD1 C 131.747 0.3 1 1058 239 94 PHE CD2 C 131.747 0.3 1 1059 239 94 PHE CE1 C 131.507 0.3 1 1060 239 94 PHE CE2 C 131.507 0.3 1 1061 239 94 PHE CZ C 129.421 0.3 1 1062 239 94 PHE N N 122.182 0.3 1 1063 240 95 TYR H H 8.801 0.02 1 1064 240 95 TYR HA H 5.254 0.02 1 1065 240 95 TYR HB2 H 2.062 0.02 2 1066 240 95 TYR HB3 H 2.682 0.02 2 1067 240 95 TYR HD1 H 6.203 0.02 1 1068 240 95 TYR HD2 H 6.203 0.02 1 1069 240 95 TYR HE1 H 6.433 0.02 1 1070 240 95 TYR HE2 H 6.433 0.02 1 1071 240 95 TYR C C 176.149 0.3 1 1072 240 95 TYR CA C 57.665 0.3 1 1073 240 95 TYR CB C 39.636 0.3 1 1074 240 95 TYR CD1 C 131.507 0.3 1 1075 240 95 TYR CD2 C 131.507 0.3 1 1076 240 95 TYR CE1 C 117.33 0.3 1 1077 240 95 TYR CE2 C 117.33 0.3 1 1078 240 95 TYR N N 118.981 0.3 1 1079 241 96 VAL H H 9.461 0.02 1 1080 241 96 VAL HA H 5.316 0.02 1 1081 241 96 VAL HB H 1.972 0.02 1 1082 241 96 VAL HG2 H 0.816 0.02 1 1083 241 96 VAL C C 176.481 0.3 1 1084 241 96 VAL CA C 59.864 0.3 1 1085 241 96 VAL CB C 34.834 0.3 1 1086 241 96 VAL CG1 C 21.329 0.3 1 1087 241 96 VAL CG2 C 21.033 0.3 1 1088 241 96 VAL N N 120.602 0.3 1 1089 242 97 LEU H H 8.297 0.02 1 1090 242 97 LEU HA H 3.659 0.02 1 1091 242 97 LEU HB2 H 0.753 0.02 2 1092 242 97 LEU HB3 H 1.427 0.02 2 1093 242 97 LEU HG H 1.331 0.02 1 1094 242 97 LEU HD1 H 0.441 0.02 1 1095 242 97 LEU HD2 H 0.076 0.02 1 1096 242 97 LEU C C 175.911 0.3 1 1097 242 97 LEU CA C 55.056 0.3 1 1098 242 97 LEU CB C 42.624 0.3 1 1099 242 97 LEU CG C 25.683 0.3 1 1100 242 97 LEU CD1 C 26.052 0.3 1 1101 242 97 LEU CD2 C 22.184 0.3 1 1102 242 97 LEU N N 129.557 0.3 1 1103 243 98 SER H H 8.243 0.02 1 1104 243 98 SER HA H 4.265 0.02 1 1105 243 98 SER HB2 H 3.881 0.02 2 1106 243 98 SER HB3 H 4.028 0.02 2 1107 243 98 SER C C 174.769 0.3 1 1108 243 98 SER CA C 58.433 0.3 1 1109 243 98 SER CB C 64.381 0.3 1 1110 243 98 SER N N 121.42 0.3 1 1111 244 99 GLU H H 8.846 0.02 1 1112 244 99 GLU HA H 3.932 0.02 1 1113 244 99 GLU HB2 H 1.977 0.02 1 1114 244 99 GLU HB3 H 1.977 0.02 1 1115 244 99 GLU HG2 H 2.257 0.02 1 1116 244 99 GLU HG3 H 2.257 0.02 1 1117 244 99 GLU C C 178.622 0.3 1 1118 244 99 GLU CA C 58.738 0.3 1 1119 244 99 GLU CB C 29.259 0.3 1 1120 244 99 GLU CG C 36.389 0.3 1 1121 244 99 GLU N N 122.904 0.3 1 1122 245 100 THR H H 7.92 0.02 1 1123 245 100 THR HA H 3.997 0.02 1 1124 245 100 THR HB H 4.081 0.02 1 1125 245 100 THR HG2 H 1.134 0.02 1 1126 245 100 THR C C 176.482 0.3 1 1127 245 100 THR CA C 64.402 0.3 1 1128 245 100 THR CB C 68.561 0.3 1 1129 245 100 THR CG2 C 21.769 0.3 1 1130 245 100 THR N N 112.775 0.3 1 1131 246 101 THR H H 7.549 0.02 1 1132 246 101 THR HA H 3.961 0.02 1 1133 246 101 THR HB H 3.894 0.02 1 1134 246 101 THR HG2 H 1.179 0.02 1 1135 246 101 THR C C 176.078 0.3 1 1136 246 101 THR CA C 65.424 0.3 1 1137 246 101 THR CB C 68.362 0.3 1 1138 246 101 THR CG2 C 22.802 0.3 1 1139 246 101 THR N N 118.498 0.3 1 1140 247 102 LEU H H 7.82 0.02 1 1141 247 102 LEU HA H 3.87 0.02 1 1142 247 102 LEU HB2 H 1.48 0.02 2 1143 247 102 LEU HB3 H 1.571 0.02 2 1144 247 102 LEU C C 177.027 0.3 1 1145 247 102 LEU CA C 56.753 0.3 1 1146 247 102 LEU CB C 41.708 0.3 1 1147 247 102 LEU CG C 26.735 0.3 1 1148 247 102 LEU CD1 C 24.399 0.3 1 1149 247 102 LEU CD2 C 24.033 0.3 1 1150 247 102 LEU N N 121.274 0.3 1 1151 248 103 ALA H H 7.279 0.02 1 1152 248 103 ALA HA H 4.179 0.02 1 1153 248 103 ALA HB H 1.389 0.02 1 1154 248 103 ALA C C 177.623 0.3 1 1155 248 103 ALA CA C 52.99 0.3 1 1156 248 103 ALA CB C 18.795 0.3 1 1157 248 103 ALA N N 118.567 0.3 1 1158 249 104 GLN H H 7.477 0.02 1 1159 249 104 GLN HA H 4.722 0.02 1 1160 249 104 GLN HB2 H 1.932 0.02 2 1161 249 104 GLN HB3 H 2.096 0.02 2 1162 249 104 GLN HG2 H 2.338 0.02 1 1163 249 104 GLN HG3 H 2.338 0.02 1 1164 249 104 GLN C C 174.175 0.3 1 1165 249 104 GLN CA C 53.313 0.3 1 1166 249 104 GLN CB C 28.8 0.3 1 1167 249 104 GLN CG C 33 0.3 1 1168 249 104 GLN N N 116.944 0.3 1 1169 250 105 PRO HA H 4.247 0.02 1 1170 250 105 PRO HB2 H 1.988 0.02 2 1171 250 105 PRO HB3 H 2.186 0.02 2 1172 250 105 PRO HD2 H 3.619 0.02 1 1173 250 105 PRO HD3 H 3.619 0.02 1 1174 250 105 PRO C C 178.404 0.3 1 1175 250 105 PRO CA C 65.274 0.3 1 1176 250 105 PRO CB C 31.439 0.3 1 1177 250 105 PRO CG C 27.343 0.3 1 1178 250 105 PRO CD C 50.12 0.3 1 1179 251 106 GLN H H 8.863 0.02 1 1180 251 106 GLN HA H 4.125 0.02 1 1181 251 106 GLN HB2 H 2.022 0.02 1 1182 251 106 GLN HB3 H 2.022 0.02 1 1183 251 106 GLN HG2 H 2.363 0.02 1 1184 251 106 GLN HG3 H 2.363 0.02 1 1185 251 106 GLN C C 178.024 0.3 1 1186 251 106 GLN CA C 58.148 0.3 1 1187 251 106 GLN CB C 27.426 0.3 1 1188 251 106 GLN CG C 33.881 0.3 1 1189 251 106 GLN N N 118.968 0.3 1 1190 252 107 SER H H 7.942 0.02 1 1191 252 107 SER HA H 3.855 0.02 1 1192 252 107 SER HB2 H 3.776 0.02 1 1193 252 107 SER HB3 H 3.776 0.02 1 1194 252 107 SER C C 175.221 0.3 1 1195 252 107 SER CA C 60.312 0.3 1 1196 252 107 SER CB C 62.71 0.3 1 1197 252 107 SER N N 116.411 0.3 1 1198 253 108 LEU H H 7.557 0.02 1 1199 253 108 LEU HA H 4.057 0.02 1 1200 253 108 LEU HB2 H 1.585 0.02 2 1201 253 108 LEU HB3 H 1.799 0.02 2 1202 253 108 LEU HG H 1.698 0.02 1 1203 253 108 LEU HD1 H 0.934 0.02 1 1204 253 108 LEU HD2 H 0.9 0.02 1 1205 253 108 LEU C C 178.812 0.3 1 1206 253 108 LEU CA C 57.812 0.3 1 1207 253 108 LEU CB C 42.176 0.3 1 1208 253 108 LEU CG C 27.011 0.3 1 1209 253 108 LEU CD1 C 25.679 0.3 1 1210 253 108 LEU CD2 C 24.24 0.3 1 1211 253 108 LEU N N 121.886 0.3 1 1212 254 109 GLU H H 7.338 0.02 1 1213 254 109 GLU HA H 3.826 0.02 1 1214 254 109 GLU HB2 H 1.586 0.02 2 1215 254 109 GLU HB3 H 1.77 0.02 2 1216 254 109 GLU HG2 H 1.884 0.02 1 1217 254 109 GLU HG3 H 1.884 0.02 1 1218 254 109 GLU C C 178.551 0.3 1 1219 254 109 GLU CA C 58.815 0.3 1 1220 254 109 GLU CB C 29.488 0.3 1 1221 254 109 GLU CG C 35.814 0.3 1 1222 254 109 GLU N N 117.793 0.3 1 1223 255 110 ARG H H 7.39 0.02 1 1224 255 110 ARG HA H 3.995 0.02 1 1225 255 110 ARG HB2 H 1.673 0.02 1 1226 255 110 ARG HB3 H 1.673 0.02 1 1227 255 110 ARG HG2 H 1.51 0.02 1 1228 255 110 ARG HG3 H 1.51 0.02 1 1229 255 110 ARG HD2 H 3.027 0.02 2 1230 255 110 ARG HD3 H 3.086 0.02 2 1231 255 110 ARG C C 179.55 0.3 1 1232 255 110 ARG CA C 58.663 0.3 1 1233 255 110 ARG CB C 29.413 0.3 1 1234 255 110 ARG CG C 26.963 0.3 1 1235 255 110 ARG CD C 43.126 0.3 1 1236 255 110 ARG N N 118.906 0.3 1 1237 256 111 HIS H H 8.004 0.02 1 1238 256 111 HIS HA H 4.605 0.02 1 1239 256 111 HIS HB2 H 2.876 0.02 2 1240 256 111 HIS HB3 H 3.073 0.02 2 1241 256 111 HIS HE1 H 7.79 0.02 1 1242 256 111 HIS C C 177.481 0.3 1 1243 256 111 HIS CA C 58.043 0.3 1 1244 256 111 HIS CB C 29.938 0.3 1 1245 256 111 HIS CE1 C 137.844 0.3 1 1246 256 111 HIS N N 119.159 0.3 1 1247 257 112 LYS H H 8.309 0.02 1 1248 257 112 LYS HA H 3.658 0.02 1 1249 257 112 LYS HB2 H 2.078 0.02 1 1250 257 112 LYS HB3 H 2.078 0.02 1 1251 257 112 LYS HG2 H 1.446 0.02 1 1252 257 112 LYS HG3 H 1.446 0.02 1 1253 257 112 LYS HD2 H 1.828 0.02 1 1254 257 112 LYS HD3 H 1.828 0.02 1 1255 257 112 LYS HE2 H 2.713 0.02 2 1256 257 112 LYS HE3 H 2.805 0.02 2 1257 257 112 LYS C C 177.692 0.3 1 1258 257 112 LYS CA C 60.114 0.3 1 1259 257 112 LYS CB C 31.55 0.3 1 1260 257 112 LYS CG C 24.302 0.3 1 1261 257 112 LYS CD C 28.559 0.3 1 1262 257 112 LYS CE C 41.156 0.3 1 1263 257 112 LYS N N 120.52 0.3 1 1264 258 113 GLU H H 8.001 0.02 1 1265 258 113 GLU HA H 3.822 0.02 1 1266 258 113 GLU HB2 H 1.976 0.02 2 1267 258 113 GLU HB3 H 2.111 0.02 2 1268 258 113 GLU HG2 H 2.376 0.02 1 1269 258 113 GLU HG3 H 2.376 0.02 1 1270 258 113 GLU C C 179.74 0.3 1 1271 258 113 GLU CA C 59.207 0.3 1 1272 258 113 GLU CB C 28.953 0.3 1 1273 258 113 GLU CG C 36.136 0.3 1 1274 258 113 GLU N N 117.116 0.3 1 1275 259 114 GLN H H 8.148 0.02 1 1276 259 114 GLN HA H 3.92 0.02 1 1277 259 114 GLN HB2 H 1.993 0.02 2 1278 259 114 GLN HB3 H 2.202 0.02 2 1279 259 114 GLN HG2 H 2.467 0.02 1 1280 259 114 GLN HG3 H 2.467 0.02 1 1281 259 114 GLN HE21 H 6.797 0.02 1 1282 259 114 GLN HE22 H 7.494 0.02 1 1283 259 114 GLN C C 178.598 0.3 1 1284 259 114 GLN CA C 58.885 0.3 1 1285 259 114 GLN CB C 28.513 0.3 1 1286 259 114 GLN CG C 34.131 0.3 1 1287 259 114 GLN N N 119.573 0.3 1 1288 259 114 GLN NE2 N 109.317 0.3 1 1289 260 115 LEU H H 8 0.02 1 1290 260 115 LEU HA H 3.88 0.02 1 1291 260 115 LEU HB2 H 1.332 0.02 2 1292 260 115 LEU HB3 H 2.065 0.02 2 1293 260 115 LEU HG H 1.331 0.02 1 1294 260 115 LEU HD1 H 0.411 0.02 1 1295 260 115 LEU HD2 H 0.204 0.02 1 1296 260 115 LEU C C 178.143 0.3 1 1297 260 115 LEU CA C 58.01 0.3 1 1298 260 115 LEU CB C 41.097 0.3 1 1299 260 115 LEU CG C 26.353 0.3 1 1300 260 115 LEU CD1 C 25.876 0.3 1 1301 260 115 LEU CD2 C 22.937 0.3 1 1302 260 115 LEU N N 121.268 0.3 1 1303 261 116 LEU H H 7.731 0.02 1 1304 261 116 LEU HA H 3.895 0.02 1 1305 261 116 LEU HB2 H 1.425 0.02 2 1306 261 116 LEU HB3 H 1.683 0.02 2 1307 261 116 LEU HG H 1.655 0.02 1 1308 261 116 LEU HD1 H 0.731 0.02 1 1309 261 116 LEU HD2 H 0.672 0.02 1 1310 261 116 LEU C C 177.79 0.3 1 1311 261 116 LEU CA C 56.294 0.3 1 1312 261 116 LEU CB C 42.04 0.3 1 1313 261 116 LEU CG C 26.887 0.3 1 1314 261 116 LEU CD1 C 25.519 0.3 1 1315 261 116 LEU CD2 C 22.402 0.3 1 1316 261 116 LEU N N 117.362 0.3 1 1317 262 117 ALA H H 7.624 0.02 1 1318 262 117 ALA HA H 4.095 0.02 1 1319 262 117 ALA HB H 1.291 0.02 1 1320 262 117 ALA C C 177.17 0.3 1 1321 262 117 ALA CA C 52.898 0.3 1 1322 262 117 ALA CB C 18.49 0.3 1 1323 262 117 ALA N N 121.003 0.3 1 1324 263 118 ALA H H 7.228 0.02 1 1325 263 118 ALA HA H 3.748 0.02 1 1326 263 118 ALA HB H 0.841 0.02 1 1327 263 118 ALA C C 175.673 0.3 1 1328 263 118 ALA CA C 52.53 0.3 1 1329 263 118 ALA CB C 18.464 0.3 1 1330 263 118 ALA N N 120.49 0.3 1 1331 264 119 GLU H H 7.286 0.02 1 1332 264 119 GLU HA H 3.754 0.02 1 1333 264 119 GLU HB2 H 1.739 0.02 2 1334 264 119 GLU HB3 H 1.824 0.02 2 1335 264 119 GLU HG2 H 2.033 0.02 1 1336 264 119 GLU HG3 H 2.033 0.02 1 1337 264 119 GLU C C 180.762 0.3 1 1338 264 119 GLU CA C 57.802 0.3 1 1339 264 119 GLU CB C 31.015 0.3 1 1340 264 119 GLU CG C 36.111 0.3 1 1341 264 119 GLU N N 122.897 0.3 1 stop_ save_