data_4641 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Prion Protein Mutant E200K Fragment 90-231 ; _BMRB_accession_number 4641 _BMRB_flat_file_name bmr4641.str _Entry_type original _Submission_date 2000-08-25 _Accession_date 2001-03-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Y. . . 2 Swietnicki W. . . 3 Zagorski M. G. . 4 Surewicz W. K. . 5 Soennichsen F. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 809 "13C chemical shifts" 593 "15N chemical shifts" 162 "coupling constants" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-17 original author . stop_ _Original_release_date 2001-05-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Human Prion Protein Mutant E200K Fragment 90-231' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 10954699 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Y. . . 2 Swietnicki W. . . 3 Zagorski M. G. . 4 Surewicz W. K. . 5 Soennichsen F. D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 275 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 33650 _Page_last 33654 _Year 2000 _Details . loop_ _Keyword Creutzfeld-Jakob disease prion aggregation stop_ save_ ################################## # Molecular system description # ################################## save_system_PRION_PROTEIN _Saveframe_category molecular_system _Mol_system_name 'HUMAN PRION PROTEIN (MUTANT E200K)' _Abbreviation_common PRION _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PRION PROTEIN' $PRION_PROTEIN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PRION_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PRION PROTEIN' _Abbreviation_common PRION _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; GSDPGQGGGTHSQWNKPSKP KTNMKHMAGAAAAGAVVGGL GGYMLGSAMSRPIIHFGSDY EDRYYRENMHRYPNQVYYRP MDEYSNQNNFVHDCVNITIK QHTVTTTTKGENFTKTDVKM MERVVEQMCITQYERESQAY YQRGSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 86 GLY 2 87 SER 3 88 ASP 4 89 PRO 5 90 GLY 6 91 GLN 7 92 GLY 8 93 GLY 9 94 GLY 10 95 THR 11 96 HIS 12 97 SER 13 98 GLN 14 99 TRP 15 100 ASN 16 101 LYS 17 102 PRO 18 103 SER 19 104 LYS 20 105 PRO 21 106 LYS 22 107 THR 23 108 ASN 24 109 MET 25 110 LYS 26 111 HIS 27 112 MET 28 113 ALA 29 114 GLY 30 115 ALA 31 116 ALA 32 117 ALA 33 118 ALA 34 119 GLY 35 120 ALA 36 121 VAL 37 122 VAL 38 123 GLY 39 124 GLY 40 125 LEU 41 126 GLY 42 127 GLY 43 128 TYR 44 129 MET 45 130 LEU 46 131 GLY 47 132 SER 48 133 ALA 49 134 MET 50 135 SER 51 136 ARG 52 137 PRO 53 138 ILE 54 139 ILE 55 140 HIS 56 141 PHE 57 142 GLY 58 143 SER 59 144 ASP 60 145 TYR 61 146 GLU 62 147 ASP 63 148 ARG 64 149 TYR 65 150 TYR 66 151 ARG 67 152 GLU 68 153 ASN 69 154 MET 70 155 HIS 71 156 ARG 72 157 TYR 73 158 PRO 74 159 ASN 75 160 GLN 76 161 VAL 77 162 TYR 78 163 TYR 79 164 ARG 80 165 PRO 81 166 MET 82 167 ASP 83 168 GLU 84 169 TYR 85 170 SER 86 171 ASN 87 172 GLN 88 173 ASN 89 174 ASN 90 175 PHE 91 176 VAL 92 177 HIS 93 178 ASP 94 179 CYS 95 180 VAL 96 181 ASN 97 182 ILE 98 183 THR 99 184 ILE 100 185 LYS 101 186 GLN 102 187 HIS 103 188 THR 104 189 VAL 105 190 THR 106 191 THR 107 192 THR 108 193 THR 109 194 LYS 110 195 GLY 111 196 GLU 112 197 ASN 113 198 PHE 114 199 THR 115 200 LYS 116 201 THR 117 202 ASP 118 203 VAL 119 204 LYS 120 205 MET 121 206 MET 122 207 GLU 123 208 ARG 124 209 VAL 125 210 VAL 126 211 GLU 127 212 GLN 128 213 MET 129 214 CYS 130 215 ILE 131 216 THR 132 217 GLN 133 218 TYR 134 219 GLU 135 220 ARG 136 221 GLU 137 222 SER 138 223 GLN 139 224 ALA 140 225 TYR 141 226 TYR 142 227 GLN 143 228 ARG 144 229 GLY 145 230 SER 146 231 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-04 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 BMRB 15676 V129/D178N_prion_protein 100.00 146 97.95 100.00 3.79e-103 BMRB 16743 "HuPrP(90-231 M129 Q212P)" 97.26 148 98.59 99.30 9.07e-100 BMRB 16757 PrP^(91-231) 99.32 145 97.24 100.00 1.10e-101 BMRB 17714 HuPrP 98.63 147 98.61 100.00 6.99e-103 BMRB 17756 hPrP(121-230) 75.34 113 99.09 100.00 5.68e-75 BMRB 17757 hPrP(121-230) 75.34 113 97.27 98.18 4.49e-72 BMRB 17780 Hpp_E219K 97.26 142 98.59 100.00 1.26e-100 BMRB 18426 entity 97.26 142 99.30 100.00 3.30e-101 BMRB 18550 V210I 98.63 147 98.61 100.00 6.99e-103 BMRB 19268 MAJOR_PRION_PROTEIN 100.00 146 98.63 100.00 6.17e-104 BMRB 4379 "human prion protein" 76.71 112 98.21 100.00 3.64e-76 BMRB 4402 "human prion protein" 99.32 210 97.24 97.93 5.34e-99 BMRB 4434 "human prion protein" 96.58 143 99.29 100.00 1.49e-100 BMRB 4620 "prion protein" 76.71 112 97.32 100.00 1.18e-75 BMRB 4736 "human prion protein" 76.71 112 97.32 100.00 1.52e-75 PDB 1E1G "Human Prion Protein Variant M166v" 70.55 104 98.06 100.00 2.92e-69 PDB 1E1J "Human Prion Protein Variant M166v" 70.55 104 98.06 100.00 2.92e-69 PDB 1E1P "Human Prion Protein Variant S170n" 70.55 104 98.06 100.00 2.76e-69 PDB 1E1S "Human Prion Protein Variant S170n" 70.55 104 98.06 100.00 2.76e-69 PDB 1E1U "Human Prion Protein Variant R220k" 70.55 104 98.06 100.00 2.02e-69 PDB 1E1W "Human Prion Protein Variant R220k" 70.55 104 98.06 100.00 2.02e-69 PDB 1FKC "Human Prion Protein (Mutant E200k) Fragment 90-231" 97.26 142 100.00 100.00 7.06e-102 PDB 1FO7 "Human Prion Protein Mutant E200k Fragment 90-231" 97.26 142 100.00 100.00 7.06e-102 PDB 1HJM "Human Prion Protein At Ph 7.0" 70.55 104 99.03 100.00 6.70e-70 PDB 1HJN "Human Prion Protein At Ph 7.0" 70.55 104 99.03 100.00 6.70e-70 PDB 1I4M "Crystal Structure Of The Human Prion Protein Reveals A Mechanism For Oligomerization" 73.97 108 99.07 100.00 1.04e-73 PDB 1QLX "Human Prion Protein" 99.32 210 97.24 97.93 5.34e-99 PDB 1QLZ "Human Prion Protein" 99.32 210 97.24 97.93 5.34e-99 PDB 1QM0 "Human Prion Protein Fragment 90-230" 96.58 143 99.29 100.00 1.49e-100 PDB 1QM1 "Human Prion Protein Fragment 90-230" 96.58 143 99.29 100.00 1.49e-100 PDB 1QM2 "Human Prion Protein Fragment 121-230" 76.71 112 98.21 100.00 3.64e-76 PDB 1QM3 "Human Prion Protein Fragment 121-230" 76.71 112 98.21 100.00 3.64e-76 PDB 2K1D "Nmr Studies Of A Pathogenic Mutant (d178n) Of The Human Prion Protein" 100.00 146 97.95 100.00 3.79e-103 PDB 2KUN "Three Dimensional Structure Of Huprp(90-231 M129 Q212p)" 97.26 148 98.59 99.30 9.07e-100 PDB 2LEJ "Human Prion Protein Mutant Huprp(90-231, M129, V210i)" 98.63 147 98.61 100.00 6.99e-103 PDB 2LFT "Human Prion Protein With E219k Protective Polymorphism" 97.26 142 98.59 100.00 1.26e-100 PDB 2LSB "Solution-State Nmr Structure Of The Human Prion Protein" 97.26 142 99.30 100.00 3.30e-101 PDB 2LV1 "Solution-state Nmr Structure Of Prion Protein Mutant V210i At Neutral Ph" 98.63 147 98.61 100.00 6.99e-103 PDB 2M8T "Solution Nmr Structure Of The V209m Variant Of The Human Prion Protein (residues 90-231)" 100.00 146 98.63 100.00 6.17e-104 PDB 2W9E "Structure Of Icsm 18 (Anti-Prp Therapeutic Antibody) Fab Fragment Complexed With Human Prp Fragment 119-231" 77.40 113 99.12 100.00 2.35e-77 PDB 3HAF "Human Prion Protein Variant V129 Domain Swapped Dimer" 97.26 142 98.59 100.00 1.41e-100 PDB 3HAK "Human Prion Protein Variant V129" 70.55 103 98.06 100.00 2.33e-69 PDB 3HEQ "Human Prion Protein Variant D178n With M129" 97.26 142 98.59 100.00 1.66e-100 PDB 3HER "Human Prion Protein Variant F198s With V129" 97.26 142 97.89 99.30 3.43e-99 PDB 3HES "Human Prion Protein Variant F198s With M129" 97.26 142 98.59 99.30 6.37e-100 PDB 3HJ5 "Human Prion Protein Variant V129 Domain Swapped Dimer" 97.26 142 98.59 100.00 1.41e-100 PDB 3HJX "Human Prion Protein Variant D178n With V129" 72.60 106 97.17 100.00 1.07e-70 PDB 4DGI "Structure Of Pom1 Fab Fragment Complexed With Human Prpc Fragment 120- 230" 76.03 111 99.10 100.00 6.42e-76 PDB 4KML "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Full-length Human Prion Protein Bound To A Nanobod" 100.00 241 97.26 97.95 2.02e-99 PDB 4N9O "Probing The N-terminal Beta-sheet Conversion In The Crystal Structure Of The Human Prion Protein Bound To A Nanobody" 97.26 142 99.30 100.00 3.30e-101 DBJ BAF62360 "prion protein, transcript variant 2 [Pan troglodytes verus]" 93.84 253 97.81 100.00 7.34e-81 DBJ BAG32276 "prion [Homo sapiens]" 100.00 253 97.26 97.95 6.32e-99 DBJ BAG32278 "alternatively spliced variant form of prion [Homo sapiens]" 90.41 230 96.97 97.73 1.85e-88 DBJ BAG52189 "unnamed protein product [Homo sapiens]" 79.45 163 98.28 99.14 2.03e-79 DBJ BAG56832 "unnamed protein product [Homo sapiens]" 100.00 192 97.26 97.95 7.28e-100 EMBL CAA58442 "prion protein [Homo sapiens]" 100.00 245 97.26 97.95 3.65e-99 EMBL CAG46836 "PRNP [Homo sapiens]" 93.84 253 97.81 99.27 1.01e-75 GB AAA60182 "prion protein [Homo sapiens]" 100.00 253 97.26 97.95 6.32e-99 GB AAA68632 "major prion protein precursor [Pan troglodytes]" 93.84 253 97.81 100.00 7.34e-81 GB AAB59442 "prion protein, partial [Homo sapiens]" 100.00 224 97.26 97.95 2.21e-99 GB AAB59443 "prion protein, partial [Homo sapiens]" 100.00 233 97.26 97.95 3.22e-99 GB AAC05365 "prion protein variant [Homo sapiens]" 93.84 246 97.81 100.00 2.04e-77 REF NP_000302 "major prion protein preproprotein [Homo sapiens]" 100.00 253 97.26 97.95 6.32e-99 REF NP_001009093 "major prion protein preproprotein [Pan troglodytes]" 93.84 253 97.81 100.00 7.34e-81 REF NP_001073590 "major prion protein preproprotein [Homo sapiens]" 100.00 253 97.26 97.95 6.32e-99 REF NP_001073591 "major prion protein preproprotein [Homo sapiens]" 100.00 253 97.26 97.95 6.32e-99 REF NP_001073592 "major prion protein preproprotein [Homo sapiens]" 100.00 253 97.26 97.95 6.32e-99 SP P04156 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=ASCR; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_" 100.00 253 97.26 97.95 6.32e-99 SP P61766 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 93.84 253 97.81 100.00 7.34e-81 SP P61767 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 93.84 253 97.81 100.00 7.34e-81 SP P61768 "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" 93.84 253 97.81 100.00 7.34e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PRION_PROTEIN 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 $PRION_PROTEIN 'recombinant technology' 'E. coli' Escherichia coli . PRSETB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PRION_PROTEIN 0.8 mM '[U-15N; U-13C]' 'acetate buffer' 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version sgi6x.m4 loop_ _Task processing stop_ _Details Delaglio save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task processing stop_ _Details MSI save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.24 loop_ _Task 'data analysis' stop_ _Details Garrett save_ save_ARIA _Saveframe_category software _Name ARIA _Version 0.9 loop_ _Task 'structure solution' stop_ _Details Nilges save_ save_CNS _Saveframe_category software _Name CNS _Version 0.9 loop_ _Task 'structure solution' refinement stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.6 . pH temperature 299 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PRION PROTEIN' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY C C 170.2290 . . 2 . 1 GLY CA C 43.5000 . . 3 . 1 GLY HA2 H 3.9100 . . 4 . 1 GLY HA3 H 3.9100 . . 5 . 2 SER N N 115.7300 . . 6 . 2 SER H H 8.6550 . . 7 . 2 SER C C 173.7860 . . 8 . 2 SER CA C 57.9980 . . 9 . 2 SER CB C 63.9790 . . 10 . 2 SER HA H 4.5050 . . 11 . 2 SER HB2 H 3.8870 . . 12 . 2 SER HB3 H 3.8360 . . 13 . 3 ASP N N 123.7520 . . 14 . 3 ASP H H 8.4950 . . 15 . 3 ASP HA H 4.9070 . . 16 . 3 ASP CA C 52.1600 . . 17 . 3 ASP CB C 41.2600 . . 18 . 3 ASP HB2 H 2.7380 . . 19 . 3 ASP HB3 H 2.5720 . . 20 . 4 PRO C C 177.7060 . . 21 . 4 PRO CA C 63.6720 . . 22 . 4 PRO CB C 32.0890 . . 23 . 4 PRO CG C 27.1880 . . 24 . 4 PRO CD C 50.8540 . . 25 . 4 PRO HA H 4.4270 . . 26 . 4 PRO HB2 H 2.2880 . . 27 . 4 PRO HB3 H 1.9780 . . 28 . 4 PRO HG2 H 2.0230 . . 29 . 4 PRO HG3 H 2.0230 . . 30 . 4 PRO HD2 H 3.8940 . . 31 . 4 PRO HD3 H 3.8140 . . 32 . 5 GLY N N 108.5000 . . 33 . 5 GLY H H 8.5340 . . 34 . 5 GLY C C 174.4940 . . 35 . 5 GLY CA C 45.4750 . . 36 . 5 GLY HA2 H 3.9400 . . 37 . 5 GLY HA3 H 3.9400 . . 38 . 6 GLN N N 119.5530 . . 39 . 6 GLN H H 8.1450 . . 40 . 6 GLN C C 176.7260 . . 41 . 6 GLN CA C 55.8130 . . 42 . 6 GLN CB C 29.2840 . . 43 . 6 GLN HA H 4.3590 . . 44 . 6 GLN HB2 H 2.1690 . . 45 . 6 GLN HB3 H 1.9940 . . 46 . 6 GLN CG C 33.7730 . . 47 . 6 GLN HG2 H 2.3560 . . 48 . 6 GLN HG3 H 2.3560 . . 49 . 6 GLN NE2 N 112.2630 . . 50 . 6 GLN HE21 H 7.4080 . . 51 . 6 GLN HE22 H 6.8430 . . 52 . 7 GLY N N 109.9220 . . 53 . 7 GLY H H 8.5050 . . 54 . 7 GLY C C 174.8850 . . 55 . 7 GLY CA C 45.4600 . . 56 . 7 GLY HA2 H 3.9900 . . 57 . 7 GLY HA3 H 3.5900 . . 58 . 8 GLY N N 108.7300 . . 59 . 8 GLY H H 8.3460 . . 60 . 8 GLY C C 174.1800 . . 61 . 8 GLY CA C 45.4530 . . 62 . 8 GLY HA2 H 3.9870 . . 63 . 8 GLY HA3 H 3.9870 . . 64 . 9 GLY N N 119.9930 . . 65 . 9 GLY H H 8.4740 . . 66 . 9 GLY C C 174.6100 . . 67 . 9 GLY CA C 45.2850 . . 68 . 9 GLY HA2 H 4.0170 . . 69 . 9 GLY HA3 H 4.0170 . . 70 . 10 THR N N 113.4050 . . 71 . 10 THR H H 8.1280 . . 72 . 10 THR C C 174.7700 . . 73 . 10 THR CA C 61.9030 . . 74 . 10 THR CB C 69.5020 . . 75 . 10 THR CG2 C 21.4470 . . 76 . 10 THR HA H 4.2830 . . 77 . 10 THR HB H 4.1730 . . 78 . 10 THR HG2 H 1.1570 . . 79 . 11 HIS N N 120.5780 . . 80 . 11 HIS H H 8.5570 . . 81 . 11 HIS C C 174.6360 . . 82 . 11 HIS CA C 55.2080 . . 83 . 11 HIS CB C 28.9690 . . 84 . 11 HIS HA H 4.7220 . . 85 . 11 HIS HB2 H 3.2630 . . 86 . 11 HIS HB3 H 3.1380 . . 87 . 11 HIS HE1 H 8.4980 . . 88 . 11 HIS HD2 H 7.2470 . . 89 . 11 HIS CE1 C 134.1600 . . 90 . 11 HIS CD2 C 119.6000 . . 91 . 12 SER N N 116.8280 . . 92 . 12 SER H H 8.2950 . . 93 . 12 SER C C 174.5650 . . 94 . 12 SER CA C 58.5450 . . 95 . 12 SER CB C 63.5320 . . 96 . 12 SER HA H 4.3890 . . 97 . 12 SER HB2 H 3.8370 . . 98 . 12 SER HB3 H 3.7560 . . 99 . 13 GLN N N 122.0310 . . 100 . 13 GLN H H 8.4890 . . 101 . 13 GLN C C 175.6910 . . 102 . 13 GLN CA C 55.9690 . . 103 . 13 GLN CB C 29.1310 . . 104 . 13 GLN HA H 4.2910 . . 105 . 13 GLN HB2 H 1.9610 . . 106 . 13 GLN HB3 H 1.8650 . . 107 . 13 GLN CG C 33.4720 . . 108 . 13 GLN HG2 H 2.1640 . . 109 . 13 GLN HG3 H 2.1640 . . 110 . 13 GLN NE2 N 112.4600 . . 111 . 13 GLN HE21 H 7.4690 . . 112 . 13 GLN HE22 H 6.8390 . . 113 . 14 TRP N N 121.6330 . . 114 . 14 TRP H H 8.1120 . . 115 . 14 TRP C C 175.7840 . . 116 . 14 TRP CA C 57.0160 . . 117 . 14 TRP CB C 29.5520 . . 118 . 14 TRP HA H 4.6840 . . 119 . 14 TRP HB2 H 3.3060 . . 120 . 14 TRP HB3 H 3.2020 . . 121 . 14 TRP HE1 H 10.1160 . . 122 . 14 TRP NE1 N 129.2870 . . 123 . 14 TRP HD1 H 7.2450 . . 124 . 14 TRP HE3 H 7.6070 . . 125 . 14 TRP HZ3 H 7.1280 . . 126 . 14 TRP HH2 H 7.2170 . . 127 . 14 TRP HZ2 H 7.4620 . . 128 . 14 TRP CD1 C 126.9500 . . 129 . 14 TRP CE3 C 120.7000 . . 130 . 14 TRP CZ3 C 121.8000 . . 131 . 14 TRP CH2 C 124.4700 . . 132 . 14 TRP CZ2 C 114.4000 . . 133 . 15 ASN N N 120.5150 . . 134 . 15 ASN H H 8.1160 . . 135 . 15 ASN C C 174.2620 . . 136 . 15 ASN CA C 52.6490 . . 137 . 15 ASN CB C 38.7810 . . 138 . 15 ASN HA H 4.6160 . . 139 . 15 ASN HB3 H 2.5620 . . 140 . 15 ASN ND2 N 111.9420 . . 141 . 15 ASN HD21 H 6.8340 . . 142 . 15 ASN HD22 H 7.4810 . . 143 . 16 LYS N N 122.6040 . . 144 . 16 LYS H H 7.9980 . . 145 . 16 LYS C C 176.7000 . . 146 . 16 LYS CA C 54.1470 . . 147 . 16 LYS CB C 32.5200 . . 148 . 16 LYS CG C 24.2800 . . 149 . 16 LYS CD C 29.1240 . . 150 . 16 LYS CE C 41.9430 . . 151 . 16 LYS HA H 4.4580 . . 152 . 16 LYS HB2 H 1.7730 . . 153 . 16 LYS HB3 H 1.6460 . . 154 . 16 LYS HG2 H 1.4050 . . 155 . 16 LYS HG3 H 1.3690 . . 156 . 16 LYS HD2 H 1.6630 . . 157 . 16 LYS HD3 H 1.6630 . . 158 . 16 LYS HE2 H 2.9580 . . 159 . 16 LYS HE3 H 2.9580 . . 160 . 17 PRO C C 176.9390 . . 161 . 17 PRO CA C 63.1920 . . 162 . 17 PRO CB C 32.2450 . . 163 . 17 PRO HA H 4.4450 . . 164 . 17 PRO HB2 H 2.3030 . . 165 . 17 PRO HB3 H 1.9150 . . 166 . 17 PRO CD C 50.6960 . . 167 . 17 PRO HD2 H 3.7790 . . 168 . 17 PRO HD3 H 3.6290 . . 169 . 17 PRO CG C 27.3910 . . 170 . 17 PRO HG2 H 2.0350 . . 171 . 17 PRO HG3 H 2.0350 . . 172 . 18 SER N N 116.8590 . . 173 . 18 SER H H 8.4420 . . 174 . 18 SER C C 174.1390 . . 175 . 18 SER CA C 58.1140 . . 176 . 18 SER CB C 64.0910 . . 177 . 18 SER HA H 4.4470 . . 178 . 18 SER HB2 H 3.8750 . . 179 . 18 SER HB3 H 3.8200 . . 180 . 19 LYS N N 124.1040 . . 181 . 19 LYS H H 8.3360 . . 182 . 19 LYS C C 174.4000 . . 183 . 19 LYS CA C 54.1560 . . 184 . 19 LYS CB C 32.7130 . . 185 . 19 LYS CG C 24.6130 . . 186 . 19 LYS CD C 29.1440 . . 187 . 19 LYS CE C 41.7180 . . 188 . 19 LYS HA H 4.6290 . . 189 . 19 LYS HB2 H 1.8280 . . 190 . 19 LYS HB3 H 1.7200 . . 191 . 19 LYS HG2 H 1.4620 . . 192 . 19 LYS HG3 H 1.4620 . . 193 . 19 LYS HD2 H 1.6950 . . 194 . 19 LYS HD3 H 1.6950 . . 195 . 19 LYS HE2 H 2.9930 . . 196 . 19 LYS HE3 H 2.9930 . . 197 . 20 PRO CA C 63.1500 . . 198 . 20 PRO CB C 32.2410 . . 199 . 20 PRO C C 174.8260 . . 200 . 20 PRO CD C 50.7400 . . 201 . 20 PRO HA H 4.4240 . . 202 . 20 PRO HB2 H 2.2950 . . 203 . 20 PRO HB3 H 1.9070 . . 204 . 20 PRO HD2 H 3.8410 . . 205 . 20 PRO HD3 H 3.6490 . . 206 . 20 PRO CG C 27.3350 . . 207 . 20 PRO HG2 H 2.0300 . . 208 . 20 PRO HG3 H 2.0300 . . 209 . 21 LYS N N 122.0690 . . 210 . 21 LYS H H 8.5380 . . 211 . 21 LYS C C 176.8560 . . 212 . 21 LYS CA C 56.3060 . . 213 . 21 LYS CB C 32.9010 . . 214 . 21 LYS HA H 4.3480 . . 215 . 21 LYS HB2 H 1.8640 . . 216 . 21 LYS HB3 H 1.7710 . . 217 . 21 LYS CG C 24.8960 . . 218 . 21 LYS HG2 H 1.5120 . . 219 . 21 LYS HG3 H 1.4530 . . 220 . 21 LYS CD C 29.0290 . . 221 . 21 LYS CE C 41.9420 . . 222 . 21 LYS HD2 H 1.7080 . . 223 . 21 LYS HD3 H 1.7080 . . 224 . 21 LYS HE2 H 3.0080 . . 225 . 21 LYS HE3 H 3.0150 . . 226 . 22 THR N N 115.2120 . . 227 . 22 THR H H 8.1550 . . 228 . 22 THR C C 173.9940 . . 229 . 22 THR CA C 61.5850 . . 230 . 22 THR CB C 69.8590 . . 231 . 22 THR CG2 C 21.2400 . . 232 . 22 THR HA H 4.3340 . . 233 . 22 THR HB H 4.1810 . . 234 . 22 THR HG2 H 1.1860 . . 235 . 23 ASN N N 121.2990 . . 236 . 23 ASN H H 8.5550 . . 237 . 23 ASN C C 175.0890 . . 238 . 23 ASN CA C 53.0250 . . 239 . 23 ASN CB C 38.7360 . . 240 . 23 ASN HA H 4.7240 . . 241 . 23 ASN HB2 H 2.8390 . . 242 . 23 ASN HB3 H 2.7650 . . 243 . 23 ASN ND2 N 112.5870 . . 244 . 23 ASN HD21 H 7.6040 . . 245 . 23 ASN HD22 H 6.9060 . . 246 . 24 MET N N 121.2740 . . 247 . 24 MET H H 8.3600 . . 248 . 24 MET C C 176.1190 . . 249 . 24 MET CA C 55.6280 . . 250 . 24 MET CB C 32.8890 . . 251 . 24 MET HA H 4.4500 . . 252 . 24 MET HB2 H 2.0660 . . 253 . 24 MET HB3 H 1.9660 . . 254 . 24 MET CG C 32.0220 . . 255 . 24 MET HG2 H 2.5730 . . 256 . 24 MET HG3 H 2.5100 . . 257 . 24 MET CE C 19.2580 . . 258 . 24 MET HE H 1.3930 . . 259 . 25 LYS N N 122.2180 . . 260 . 25 LYS H H 8.3150 . . 261 . 25 LYS C C 176.2460 . . 262 . 25 LYS CA C 56.3470 . . 263 . 25 LYS CB C 32.8830 . . 264 . 25 LYS HA H 4.2470 . . 265 . 25 LYS HB3 H 1.7440 . . 266 . 25 LYS CG C 24.8440 . . 267 . 25 LYS HG2 H 1.4150 . . 268 . 25 LYS HG3 H 1.3540 . . 269 . 25 LYS CD C 29.0130 . . 270 . 25 LYS HD2 H 1.6630 . . 271 . 25 LYS HD3 H 1.6630 . . 272 . 25 LYS CE C 41.9000 . . 273 . 25 LYS HE2 H 2.9790 . . 274 . 25 LYS HE3 H 2.9790 . . 275 . 26 HIS N N 119.8970 . . 276 . 26 HIS H H 8.4990 . . 277 . 26 HIS C C 174.4210 . . 278 . 26 HIS CA C 55.2210 . . 279 . 26 HIS CB C 29.0070 . . 280 . 26 HIS HA H 4.6670 . . 281 . 26 HIS HB2 H 3.2280 . . 282 . 26 HIS HB3 H 3.1360 . . 283 . 26 HIS HE1 H 8.5760 . . 284 . 26 HIS HD2 H 7.2330 . . 285 . 26 HIS CE1 C 134.1600 . . 286 . 26 HIS CD2 C 118.7000 . . 287 . 27 MET N N 122.6340 . . 288 . 27 MET H H 8.4170 . . 289 . 27 MET C C 175.6810 . . 290 . 27 MET CA C 55.3090 . . 291 . 27 MET CB C 33.0620 . . 292 . 27 MET HA H 4.4800 . . 293 . 27 MET HB2 H 2.0730 . . 294 . 27 MET HB3 H 1.9640 . . 295 . 27 MET CG C 31.9980 . . 296 . 27 MET HG2 H 2.5800 . . 297 . 27 MET HG3 H 2.5080 . . 298 . 27 MET CE C 16.9860 . . 299 . 27 MET HE H 2.0890 . . 300 . 28 ALA N N 125.7420 . . 301 . 28 ALA H H 8.4370 . . 302 . 28 ALA C C 178.0840 . . 303 . 28 ALA CA C 52.7280 . . 304 . 28 ALA CB C 19.3800 . . 305 . 28 ALA HA H 4.3300 . . 306 . 28 ALA HB H 1.4080 . . 307 . 29 GLY N N 108.5380 . . 308 . 29 GLY H H 8.4110 . . 309 . 29 GLY C C 173.9420 . . 310 . 29 GLY CA C 45.2530 . . 311 . 29 GLY HA2 H 3.9500 . . 312 . 29 GLY HA3 H 3.9000 . . 313 . 30 ALA N N 123.8310 . . 314 . 30 ALA H H 8.1590 . . 315 . 30 ALA C C 177.6610 . . 316 . 30 ALA CA C 52.5770 . . 317 . 30 ALA CB C 19.4790 . . 318 . 30 ALA HA H 4.3120 . . 319 . 30 ALA HB H 1.3890 . . 320 . 31 ALA N N 123.1670 . . 321 . 31 ALA H H 8.2990 . . 322 . 31 ALA C C 177.5870 . . 323 . 31 ALA CA C 52.5080 . . 324 . 31 ALA CB C 19.2330 . . 325 . 31 ALA HA H 4.2930 . . 326 . 31 ALA HB H 1.3870 . . 327 . 32 ALA N N 123.2480 . . 328 . 32 ALA H H 8.2140 . . 329 . 32 ALA C C 177.5370 . . 330 . 32 ALA CA C 52.4290 . . 331 . 32 ALA CB C 19.2780 . . 332 . 32 ALA HA H 4.2900 . . 333 . 32 ALA HB H 1.3840 . . 334 . 33 ALA N N 123.2540 . . 335 . 33 ALA H H 8.2490 . . 336 . 33 ALA C C 178.1970 . . 337 . 33 ALA CA C 52.7150 . . 338 . 33 ALA CB C 19.2550 . . 339 . 33 ALA HA H 4.3110 . . 340 . 33 ALA HB H 1.4000 . . 341 . 34 GLY N N 107.9060 . . 342 . 34 GLY H H 8.2790 . . 343 . 34 GLY C C 173.6550 . . 344 . 34 GLY CA C 45.2400 . . 345 . 34 GLY HA2 H 3.9600 . . 346 . 34 GLY HA3 H 3.9600 . . 347 . 35 ALA N N 123.5270 . . 348 . 35 ALA H H 8.0960 . . 349 . 35 ALA C C 177.5140 . . 350 . 35 ALA CA C 52.1840 . . 351 . 35 ALA CB C 19.5980 . . 352 . 35 ALA HA H 4.3860 . . 353 . 35 ALA HB H 1.3610 . . 354 . 36 VAL N N 119.6620 . . 355 . 36 VAL H H 8.1440 . . 356 . 36 VAL C C 176.3320 . . 357 . 36 VAL CA C 62.2030 . . 358 . 36 VAL CB C 32.7780 . . 359 . 36 VAL CG2 C 21.3510 . . 360 . 36 VAL CG1 C 20.8260 . . 361 . 36 VAL HA H 4.1540 . . 362 . 36 VAL HB H 2.0190 . . 363 . 36 VAL HG1 H 0.9100 . . 364 . 36 VAL HG2 H 0.8620 . . 365 . 37 VAL N N 124.7500 . . 366 . 37 VAL H H 8.2860 . . 367 . 37 VAL C C 176.6500 . . 368 . 37 VAL CA C 62.2450 . . 369 . 37 VAL CB C 32.4880 . . 370 . 37 VAL CG1 C 21.2000 . . 371 . 37 VAL CG2 C 20.8000 . . 372 . 37 VAL HA H 4.1010 . . 373 . 37 VAL HB H 1.9960 . . 374 . 37 VAL HG1 H 0.9010 . . 375 . 37 VAL HG2 H 0.9010 . . 376 . 38 GLY N N 113.4920 . . 377 . 38 GLY H H 8.6030 . . 378 . 38 GLY C C 174.7260 . . 379 . 38 GLY CA C 45.4730 . . 380 . 38 GLY HA2 H 3.9600 . . 381 . 38 GLY HA3 H 3.9600 . . 382 . 39 GLY N N 108.3960 . . 383 . 39 GLY H H 8.2870 . . 384 . 39 GLY C C 174.2740 . . 385 . 39 GLY CA C 45.4420 . . 386 . 39 GLY HA2 H 3.9600 . . 387 . 39 GLY HA3 H 3.9600 . . 388 . 40 LEU N N 121.9010 . . 389 . 40 LEU H H 8.2050 . . 390 . 40 LEU C C 177.7940 . . 391 . 40 LEU CA C 54.7050 . . 392 . 40 LEU CB C 42.5740 . . 393 . 40 LEU CG C 26.9630 . . 394 . 40 LEU CD1 C 24.6640 . . 395 . 40 LEU CD2 C 23.5570 . . 396 . 40 LEU HA H 4.3940 . . 397 . 40 LEU HB2 H 1.6280 . . 398 . 40 LEU HB3 H 1.5560 . . 399 . 40 LEU HG H 1.5130 . . 400 . 40 LEU HD1 H 0.7000 . . 401 . 40 LEU HD2 H 0.6010 . . 402 . 41 GLY N N 109.8470 . . 403 . 41 GLY H H 8.5310 . . 404 . 41 GLY C C 174.6030 . . 405 . 41 GLY CA C 46.2000 . . 406 . 41 GLY HA2 H 3.9600 . . 407 . 41 GLY HA3 H 3.8700 . . 408 . 42 GLY N N 108.9480 . . 409 . 42 GLY H H 8.3470 . . 410 . 42 GLY C C 173.7810 . . 411 . 42 GLY CA C 44.9910 . . 412 . 42 GLY HA2 H 3.9100 . . 413 . 42 GLY HA3 H 3.7450 . . 414 . 43 TYR N N 117.5570 . . 415 . 43 TYR H H 7.7510 . . 416 . 43 TYR C C 175.5280 . . 417 . 43 TYR CA C 57.8430 . . 418 . 43 TYR CB C 40.2080 . . 419 . 43 TYR HA H 4.4950 . . 420 . 43 TYR HB3 H 2.8780 . . 421 . 43 TYR HE1 H 6.6800 . . 422 . 43 TYR HD1 H 6.8490 . . 423 . 43 TYR CD1 C 132.7300 . . 424 . 43 TYR CE1 C 117.8600 . . 425 . 44 MET N N 120.8900 . . 426 . 44 MET H H 9.0270 . . 427 . 44 MET C C 173.0750 . . 428 . 44 MET CA C 53.5650 . . 429 . 44 MET CB C 34.5610 . . 430 . 44 MET CG C 32.2240 . . 431 . 44 MET HA H 4.5460 . . 432 . 44 MET HB2 H 1.5580 . . 433 . 44 MET HB3 H 0.9110 . . 434 . 44 MET HG2 H 2.2230 . . 435 . 44 MET HG3 H 2.2230 . . 436 . 44 MET CE C 17.1730 . . 437 . 44 MET HE H 2.0010 . . 438 . 45 LEU N N 121.3680 . . 439 . 45 LEU H H 8.0890 . . 440 . 45 LEU C C 178.1480 . . 441 . 45 LEU CA C 53.2270 . . 442 . 45 LEU CB C 43.7050 . . 443 . 45 LEU CG C 26.2130 . . 444 . 45 LEU CD1 C 25.6640 . . 445 . 45 LEU CD2 C 21.8820 . . 446 . 45 LEU HA H 4.5240 . . 447 . 45 LEU HB2 H 1.5990 . . 448 . 45 LEU HB3 H 0.9790 . . 449 . 45 LEU HD1 H 0.6130 . . 450 . 45 LEU HD2 H 0.0220 . . 451 . 45 LEU HG H 1.3770 . . 452 . 46 GLY N N 114.9240 . . 453 . 46 GLY H H 9.3760 . . 454 . 46 GLY C C 172.8380 . . 455 . 46 GLY CA C 44.7360 . . 456 . 46 GLY HA2 H 4.4290 . . 457 . 46 GLY HA3 H 4.0160 . . 458 . 47 SER N N 113.7210 . . 459 . 47 SER H H 8.3870 . . 460 . 47 SER C C 175.0870 . . 461 . 47 SER CA C 58.3670 . . 462 . 47 SER CB C 63.9890 . . 463 . 47 SER HA H 4.4210 . . 464 . 47 SER HB2 H 3.9720 . . 465 . 47 SER HB3 H 3.9100 . . 466 . 48 ALA N N 125.5540 . . 467 . 48 ALA H H 8.7710 . . 468 . 48 ALA C C 177.4560 . . 469 . 48 ALA CA C 53.0090 . . 470 . 48 ALA CB C 18.4940 . . 471 . 48 ALA HA H 4.4440 . . 472 . 48 ALA HB H 1.2880 . . 473 . 49 MET N N 120.8330 . . 474 . 49 MET H H 8.7150 . . 475 . 49 MET C C 175.5270 . . 476 . 49 MET CA C 53.9210 . . 477 . 49 MET CB C 36.6630 . . 478 . 49 MET CG C 31.2610 . . 479 . 49 MET HA H 4.7370 . . 480 . 49 MET HB2 H 2.0310 . . 481 . 49 MET HB3 H 1.9930 . . 482 . 49 MET HG2 H 2.4850 . . 483 . 49 MET HG3 H 2.4350 . . 484 . 49 MET CE C 17.6510 . . 485 . 49 MET HE H 2.1690 . . 486 . 50 SER N N 116.2920 . . 487 . 50 SER H H 8.4470 . . 488 . 50 SER C C 174.4150 . . 489 . 50 SER CA C 58.5740 . . 490 . 50 SER CB C 63.1960 . . 491 . 50 SER HA H 4.3650 . . 492 . 50 SER HB2 H 3.8300 . . 493 . 50 SER HB3 H 3.7520 . . 494 . 51 ARG N N 126.6110 . . 495 . 51 ARG H H 8.6560 . . 496 . 51 ARG C C 174.7000 . . 497 . 51 ARG CA C 54.8000 . . 498 . 51 ARG CB C 29.7190 . . 499 . 51 ARG HA H 4.4300 . . 500 . 51 ARG HB2 H 1.7440 . . 501 . 51 ARG NE N 115.0400 . . 502 . 51 ARG HE H 7.0840 . . 503 . 52 PRO C C 175.6380 . . 504 . 52 PRO CA C 62.3690 . . 505 . 52 PRO CB C 32.3770 . . 506 . 52 PRO CG C 27.3750 . . 507 . 52 PRO HA H 4.4400 . . 508 . 52 PRO HB2 H 2.3010 . . 509 . 52 PRO HB3 H 1.7530 . . 510 . 52 PRO CD C 50.6090 . . 511 . 52 PRO HD2 H 3.9450 . . 512 . 52 PRO HD3 H 3.9450 . . 513 . 52 PRO HG2 H 2.0580 . . 514 . 52 PRO HG3 H 2.0360 . . 515 . 53 ILE N N 122.5050 . . 516 . 53 ILE H H 8.6600 . . 517 . 53 ILE C C 175.2000 . . 518 . 53 ILE CA C 60.9130 . . 519 . 53 ILE CB C 36.2550 . . 520 . 53 ILE CG1 C 27.2570 . . 521 . 53 ILE CG2 C 17.4830 . . 522 . 53 ILE CD1 C 11.3790 . . 523 . 53 ILE HA H 4.1510 . . 524 . 53 ILE HB H 1.9190 . . 525 . 53 ILE HG2 H 0.7370 . . 526 . 53 ILE HG12 H 1.5910 . . 527 . 53 ILE HG13 H 1.3920 . . 528 . 53 ILE HD1 H 0.9020 . . 529 . 54 ILE N N 126.7620 . . 530 . 54 ILE H H 6.4440 . . 531 . 54 ILE C C 173.2600 . . 532 . 54 ILE CA C 58.8000 . . 533 . 54 ILE CB C 39.3930 . . 534 . 54 ILE CG1 C 26.7140 . . 535 . 54 ILE CG2 C 17.3170 . . 536 . 54 ILE HA H 3.9290 . . 537 . 54 ILE HB H 0.8680 . . 538 . 54 ILE HG2 H -0.0300 . . 539 . 54 ILE HG12 H 0.9070 . . 540 . 54 ILE HG13 H 0.7760 . . 541 . 54 ILE CD1 C 12.5800 . . 542 . 54 ILE HD1 H 0.4770 . . 543 . 55 HIS N N 121.8900 . . 544 . 55 HIS H H 8.2430 . . 545 . 55 HIS C C 174.6900 . . 546 . 55 HIS CA C 54.0620 . . 547 . 55 HIS CB C 29.5110 . . 548 . 55 HIS HA H 4.9390 . . 549 . 55 HIS HB2 H 3.3180 . . 550 . 55 HIS HB3 H 2.9460 . . 551 . 55 HIS HE1 H 8.4890 . . 552 . 55 HIS HD2 H 7.2470 . . 553 . 55 HIS CE1 C 134.1600 . . 554 . 55 HIS CD2 C 119.5600 . . 555 . 56 PHE N N 124.0260 . . 556 . 56 PHE H H 10.3050 . . 557 . 56 PHE C C 176.7610 . . 558 . 56 PHE CA C 59.3850 . . 559 . 56 PHE CB C 41.4670 . . 560 . 56 PHE HA H 4.3540 . . 561 . 56 PHE HB2 H 3.3580 . . 562 . 56 PHE HB3 H 2.8040 . . 563 . 56 PHE HD1 H 7.3352 . . 564 . 56 PHE HE1 H 6.8970 . . 565 . 56 PHE HZ H 6.6700 . . 566 . 56 PHE CD1 C 131.8000 . . 567 . 56 PHE CE1 C 131.1000 . . 568 . 56 PHE CZ C 129.0000 . . 569 . 57 GLY N N 108.6080 . . 570 . 57 GLY H H 9.0140 . . 571 . 57 GLY C C 173.5300 . . 572 . 57 GLY CA C 45.5110 . . 573 . 57 GLY HA2 H 4.1910 . . 574 . 57 GLY HA3 H 3.8220 . . 575 . 58 SER N N 111.7460 . . 576 . 58 SER H H 7.3260 . . 577 . 58 SER C C 173.9060 . . 578 . 58 SER CA C 56.5590 . . 579 . 58 SER CB C 65.7440 . . 580 . 58 SER HA H 4.8060 . . 581 . 58 SER HB2 H 4.1220 . . 582 . 58 SER HB3 H 3.9340 . . 583 . 59 ASP N N 124.4200 . . 584 . 59 ASP H H 9.0490 . . 585 . 59 ASP C C 178.5720 . . 586 . 59 ASP CA C 57.5360 . . 587 . 59 ASP CB C 40.6690 . . 588 . 59 ASP HA H 4.5060 . . 589 . 59 ASP HB3 H 2.7550 . . 590 . 60 TYR N N 118.8880 . . 591 . 60 TYR H H 8.5900 . . 592 . 60 TYR C C 177.9880 . . 593 . 60 TYR CA C 61.2880 . . 594 . 60 TYR CB C 38.1960 . . 595 . 60 TYR HA H 4.2090 . . 596 . 60 TYR HB2 H 3.2650 . . 597 . 60 TYR HB3 H 2.8510 . . 598 . 60 TYR HD1 H 7.0690 . . 599 . 60 TYR HE1 H 6.7640 . . 600 . 60 TYR CD1 C 133.0200 . . 601 . 60 TYR CE1 C 117.6900 . . 602 . 61 GLU N N 119.1180 . . 603 . 61 GLU H H 7.7460 . . 604 . 61 GLU C C 177.6320 . . 605 . 61 GLU CA C 59.8550 . . 606 . 61 GLU CB C 30.0550 . . 607 . 61 GLU CG C 38.2430 . . 608 . 61 GLU HA H 3.5860 . . 609 . 61 GLU HB2 H 1.9770 . . 610 . 61 GLU HB3 H 1.5670 . . 611 . 61 GLU HG2 H 2.2640 . . 612 . 61 GLU HG3 H 1.8780 . . 613 . 62 ASP N N 119.8860 . . 614 . 62 ASP H H 8.2260 . . 615 . 62 ASP C C 179.2710 . . 616 . 62 ASP CA C 58.4740 . . 617 . 62 ASP CB C 40.3770 . . 618 . 62 ASP HA H 4.6890 . . 619 . 62 ASP HB2 H 3.0310 . . 620 . 62 ASP HB3 H 2.8780 . . 621 . 63 ARG N N 120.4570 . . 622 . 63 ARG H H 8.2070 . . 623 . 63 ARG C C 177.6930 . . 624 . 63 ARG CA C 59.6270 . . 625 . 63 ARG CB C 29.9470 . . 626 . 63 ARG CG C 27.8080 . . 627 . 63 ARG CD C 43.5200 . . 628 . 63 ARG HA H 4.0220 . . 629 . 63 ARG HB3 H 1.9170 . . 630 . 63 ARG HG2 H 1.7560 . . 631 . 63 ARG HG3 H 1.5470 . . 632 . 63 ARG HD2 H 3.2220 . . 633 . 63 ARG HD3 H 3.2220 . . 634 . 63 ARG NE N 115.3300 . . 635 . 63 ARG HE H 7.5100 . . 636 . 64 TYR N N 121.2120 . . 637 . 64 TYR H H 8.3310 . . 638 . 64 TYR C C 179.5750 . . 639 . 64 TYR CA C 62.1350 . . 640 . 64 TYR CB C 38.1680 . . 641 . 64 TYR HA H 3.8390 . . 642 . 64 TYR HB2 H 2.8800 . . 643 . 64 TYR HB3 H 2.6160 . . 644 . 64 TYR HD1 H 6.9500 . . 645 . 64 TYR HE1 H 6.8640 . . 646 . 64 TYR CD1 C 133.1500 . . 647 . 64 TYR CE1 C 117.8000 . . 648 . 65 TYR N N 120.5070 . . 649 . 65 TYR H H 8.9830 . . 650 . 65 TYR C C 177.0620 . . 651 . 65 TYR CA C 62.9090 . . 652 . 65 TYR CB C 38.1430 . . 653 . 65 TYR HA H 4.1270 . . 654 . 65 TYR HB2 H 3.5580 . . 655 . 65 TYR HB3 H 3.2680 . . 656 . 65 TYR HD1 H 7.5440 . . 657 . 65 TYR HE1 H 7.0080 . . 658 . 65 TYR CD1 C 133.3000 . . 659 . 65 TYR CE1 C 117.8900 . . 660 . 66 ARG N N 117.9860 . . 661 . 66 ARG H H 7.9450 . . 662 . 66 ARG C C 179.5460 . . 663 . 66 ARG CA C 59.8170 . . 664 . 66 ARG CB C 29.9210 . . 665 . 66 ARG CG C 28.3130 . . 666 . 66 ARG CD C 43.2790 . . 667 . 66 ARG HA H 3.9360 . . 668 . 66 ARG HB2 H 2.0860 . . 669 . 66 ARG HB3 H 1.9710 . . 670 . 66 ARG HG2 H 2.0410 . . 671 . 66 ARG HG3 H 1.7530 . . 672 . 66 ARG HD2 H 3.3820 . . 673 . 66 ARG HD3 H 3.2920 . . 674 . 66 ARG NE N 114.3000 . . 675 . 66 ARG HE H 7.5090 . . 676 . 67 GLU N N 116.5370 . . 677 . 67 GLU H H 8.0870 . . 678 . 67 GLU C C 177.3870 . . 679 . 67 GLU CA C 57.9770 . . 680 . 67 GLU CB C 29.9860 . . 681 . 67 GLU CG C 36.3810 . . 682 . 67 GLU HA H 4.0740 . . 683 . 67 GLU HB3 H 1.8890 . . 684 . 67 GLU HG2 H 2.4330 . . 685 . 67 GLU HG3 H 2.2150 . . 686 . 68 ASN N N 114.6860 . . 687 . 68 ASN H H 7.5830 . . 688 . 68 ASN C C 175.5900 . . 689 . 68 ASN CA C 54.7110 . . 690 . 68 ASN CB C 41.1080 . . 691 . 68 ASN HA H 4.3400 . . 692 . 68 ASN HB2 H 2.1650 . . 693 . 68 ASN HB3 H 2.1650 . . 694 . 68 ASN ND2 N 117.1470 . . 695 . 68 ASN HD21 H 6.8000 . . 696 . 68 ASN HD22 H 6.5800 . . 697 . 69 MET N N 119.3800 . . 698 . 69 MET H H 8.0570 . . 699 . 69 MET C C 176.2620 . . 700 . 69 MET CA C 59.1600 . . 701 . 69 MET CB C 30.2550 . . 702 . 69 MET CG C 30.6290 . . 703 . 69 MET HA H 3.4380 . . 704 . 69 MET HB2 H 1.6620 . . 705 . 69 MET HB3 H 1.3430 . . 706 . 69 MET HG2 H 2.5420 . . 707 . 69 MET HG3 H 2.1630 . . 708 . 69 MET CE C 17.5980 . . 709 . 69 MET HE H 2.0390 . . 710 . 70 HIS N N 115.5890 . . 711 . 70 HIS H H 8.0330 . . 712 . 70 HIS C C 175.3370 . . 713 . 70 HIS CA C 57.5150 . . 714 . 70 HIS CB C 27.9390 . . 715 . 70 HIS HA H 4.2290 . . 716 . 70 HIS HB2 H 3.2760 . . 717 . 70 HIS HB3 H 3.0220 . . 718 . 70 HIS HE1 H 8.3690 . . 719 . 70 HIS HD2 H 7.2050 . . 720 . 70 HIS CE1 C 134.1600 . . 721 . 70 HIS CD2 C 118.7000 . . 722 . 71 ARG N N 118.6190 . . 723 . 71 ARG H H 7.5490 . . 724 . 71 ARG C C 176.5230 . . 725 . 71 ARG CA C 56.2530 . . 726 . 71 ARG CB C 30.5650 . . 727 . 71 ARG CG C 27.3100 . . 728 . 71 ARG HA H 4.1390 . . 729 . 71 ARG HB2 H 2.1150 . . 730 . 71 ARG HB3 H 1.3920 . . 731 . 71 ARG HG2 H 1.3810 . . 732 . 71 ARG HG3 H 0.2920 . . 733 . 71 ARG CD C 43.8610 . . 734 . 71 ARG HD2 H 3.2540 . . 735 . 71 ARG HD3 H 3.0900 . . 736 . 71 ARG NE N 114.4400 . . 737 . 71 ARG HE H 7.5330 . . 738 . 72 TYR N N 121.2200 . . 739 . 72 TYR H H 7.4670 . . 740 . 72 TYR C C 172.9000 . . 741 . 72 TYR CA C 52.6270 . . 742 . 72 TYR CB C 34.9260 . . 743 . 72 TYR HA H 5.0050 . . 744 . 72 TYR HB3 H 3.1140 . . 745 . 72 TYR HD1 H 6.8740 . . 746 . 72 TYR HE1 H 6.5570 . . 747 . 72 TYR CD1 C 65.4100 . . 748 . 72 TYR CE1 C 73.1000 . . 749 . 73 PRO C C 175.1200 . . 750 . 73 PRO CA C 63.6970 . . 751 . 73 PRO CB C 32.2400 . . 752 . 73 PRO CG C 27.2360 . . 753 . 73 PRO CD C 49.8300 . . 754 . 73 PRO HA H 4.3690 . . 755 . 73 PRO HB2 H 2.4310 . . 756 . 73 PRO HB3 H 1.6500 . . 757 . 73 PRO HG2 H 1.5240 . . 758 . 73 PRO HG3 H 1.2360 . . 759 . 73 PRO HD2 H 3.1710 . . 760 . 73 PRO HD3 H 3.0670 . . 761 . 74 ASN N N 116.5360 . . 762 . 74 ASN H H 8.6490 . . 763 . 74 ASN C C 172.8480 . . 764 . 74 ASN CA C 52.0070 . . 765 . 74 ASN CB C 38.3860 . . 766 . 74 ASN HA H 4.7090 . . 767 . 74 ASN HB2 H 3.6170 . . 768 . 74 ASN HB3 H 2.4570 . . 769 . 74 ASN ND2 N 109.2240 . . 770 . 74 ASN HD21 H 7.4760 . . 771 . 74 ASN HD22 H 6.7850 . . 772 . 75 GLN N N 114.1190 . . 773 . 75 GLN H H 7.3110 . . 774 . 75 GLN C C 174.8960 . . 775 . 75 GLN CA C 54.0910 . . 776 . 75 GLN CB C 33.3790 . . 777 . 75 GLN CG C 33.9540 . . 778 . 75 GLN HA H 4.5450 . . 779 . 75 GLN HB2 H 1.9960 . . 780 . 75 GLN HB3 H 1.7180 . . 781 . 75 GLN HG2 H 2.1650 . . 782 . 75 GLN HG3 H 2.0310 . . 783 . 75 GLN NE2 N 112.5530 . . 784 . 75 GLN HE21 H 7.9220 . . 785 . 75 GLN HE22 H 6.9820 . . 786 . 76 VAL N N 112.7480 . . 787 . 76 VAL H H 8.5130 . . 788 . 76 VAL C C 174.0820 . . 789 . 76 VAL CA C 58.6100 . . 790 . 76 VAL CB C 33.8710 . . 791 . 76 VAL CG1 C 23.6120 . . 792 . 76 VAL CG2 C 18.5320 . . 793 . 76 VAL HA H 4.9340 . . 794 . 76 VAL HB H 2.6170 . . 795 . 76 VAL HG1 H 0.9470 . . 796 . 76 VAL HG2 H 0.7670 . . 797 . 77 TYR N N 121.4260 . . 798 . 77 TYR H H 8.5080 . . 799 . 77 TYR C C 174.4530 . . 800 . 77 TYR CA C 56.8960 . . 801 . 77 TYR CB C 42.0730 . . 802 . 77 TYR HA H 5.5480 . . 803 . 77 TYR HB2 H 2.6040 . . 804 . 77 TYR HB3 H 2.5760 . . 805 . 77 TYR HD1 H 6.9170 . . 806 . 77 TYR HE1 H 6.7700 . . 807 . 77 TYR CD1 C 132.6600 . . 808 . 77 TYR CE1 C 118.2200 . . 809 . 78 TYR N N 111.1720 . . 810 . 78 TYR H H 8.5960 . . 811 . 78 TYR CA C 55.6920 . . 812 . 78 TYR CB C 40.3640 . . 813 . 78 TYR HA H 4.7910 . . 814 . 78 TYR HB3 H 2.6450 . . 815 . 78 TYR HD1 H 7.0240 . . 816 . 78 TYR HE1 H 6.4770 . . 817 . 78 TYR CD1 C 133.6000 . . 818 . 78 TYR CE1 C 117.8000 . . 819 . 79 ARG CA C 53.0700 . . 820 . 79 ARG CB C 30.1010 . . 821 . 79 ARG CD C 43.2140 . . 822 . 79 ARG CG C 27.4520 . . 823 . 79 ARG HA H 4.6300 . . 824 . 79 ARG HB2 H 1.6500 . . 825 . 79 ARG HB3 H 1.6500 . . 826 . 79 ARG HG2 H 1.1600 . . 827 . 79 ARG HG3 H 1.1600 . . 828 . 79 ARG HD2 H 2.8800 . . 829 . 79 ARG HD3 H 2.8800 . . 830 . 79 ARG NE N 115.9100 . . 831 . 79 ARG HE H 6.7100 . . 832 . 80 PRO CA C 63.4110 . . 833 . 80 PRO CB C 34.4260 . . 834 . 80 PRO CG C 24.6710 . . 835 . 80 PRO HA H 4.8240 . . 836 . 80 PRO HB2 H 2.3340 . . 837 . 80 PRO HB3 H 2.1560 . . 838 . 80 PRO CD C 50.1950 . . 839 . 80 PRO HD2 H 3.5960 . . 840 . 80 PRO HD3 H 3.4980 . . 841 . 80 PRO HG2 H 1.9490 . . 842 . 80 PRO HG3 H 1.8430 . . 843 . 81 MET N N 120.9030 . . 844 . 81 MET H H 8.9790 . . 845 . 81 MET CA C 57.0810 . . 846 . 81 MET CB C 29.5340 . . 847 . 81 MET HA H 4.7000 . . 848 . 81 MET HB2 H 1.7960 . . 849 . 81 MET HB3 H 1.5350 . . 850 . 81 MET HG2 H 3.3150 . . 851 . 81 MET HG3 H 3.1980 . . 852 . 81 MET CE C 17.0340 . . 853 . 81 MET HE H 1.6120 . . 854 . 82 ASP N N 119.8590 . . 855 . 82 ASP H H 8.1860 . . 856 . 82 ASP C C 173.8500 . . 857 . 82 ASP CA C 53.1610 . . 858 . 82 ASP CB C 38.7210 . . 859 . 82 ASP HA H 4.5800 . . 860 . 82 ASP HB2 H 2.5900 . . 861 . 82 ASP HB3 H 2.5340 . . 862 . 83 GLU N N 120.2370 . . 863 . 83 GLU H H 7.8170 . . 864 . 83 GLU C C 174.4000 . . 865 . 83 GLU CA C 53.8000 . . 866 . 83 GLU CB C 33.9000 . . 867 . 83 GLU HA H 4.4300 . . 868 . 83 GLU HB2 H 1.7060 . . 869 . 83 GLU HB3 H 1.6410 . . 870 . 84 TYR C C 173.8000 . . 871 . 84 TYR CA C 58.2000 . . 872 . 84 TYR CB C 41.3000 . . 873 . 84 TYR HA H 4.5200 . . 874 . 84 TYR HB2 H 2.6120 . . 875 . 84 TYR HB3 H 2.6120 . . 876 . 85 SER C C 173.0090 . . 877 . 85 SER CA C 58.4750 . . 878 . 85 SER CB C 64.1130 . . 879 . 85 SER HA H 4.4790 . . 880 . 85 SER HB2 H 3.8430 . . 881 . 86 ASN N N 122.0850 . . 882 . 86 ASN H H 8.2460 . . 883 . 86 ASN C C 174.2900 . . 884 . 86 ASN CA C 52.3320 . . 885 . 86 ASN CB C 39.9240 . . 886 . 86 ASN HA H 4.7730 . . 887 . 86 ASN HB2 H 3.1260 . . 888 . 86 ASN HB3 H 3.0470 . . 889 . 86 ASN ND2 N 113.3060 . . 890 . 86 ASN HD21 H 7.5630 . . 891 . 86 ASN HD22 H 6.7290 . . 892 . 87 GLN N N 120.3490 . . 893 . 87 GLN H H 8.6830 . . 894 . 87 GLN C C 176.9100 . . 895 . 87 GLN CA C 59.5350 . . 896 . 87 GLN CB C 28.9220 . . 897 . 87 GLN HA H 3.5230 . . 898 . 87 GLN HB3 H 2.9360 . . 899 . 87 GLN CG C 33.4190 . . 900 . 87 GLN NE2 N 110.8650 . . 901 . 87 GLN HE21 H 6.9560 . . 902 . 88 ASN N N 116.9120 . . 903 . 88 ASN H H 8.3820 . . 904 . 88 ASN C C 177.9000 . . 905 . 88 ASN CA C 56.4210 . . 906 . 88 ASN CB C 37.9010 . . 907 . 88 ASN HA H 4.2500 . . 908 . 88 ASN HB2 H 2.7470 . . 909 . 88 ASN HB3 H 2.6730 . . 910 . 88 ASN ND2 N 112.7370 . . 911 . 88 ASN HD21 H 6.9600 . . 912 . 88 ASN HD22 H 7.5940 . . 913 . 89 ASN N N 118.4740 . . 914 . 89 ASN H H 8.6430 . . 915 . 89 ASN C C 177.2000 . . 916 . 89 ASN CA C 55.8410 . . 917 . 89 ASN CB C 37.8770 . . 918 . 89 ASN HA H 4.5590 . . 919 . 89 ASN HB2 H 3.0760 . . 920 . 89 ASN HB3 H 2.9310 . . 921 . 89 ASN ND2 N 112.2210 . . 922 . 89 ASN HD21 H 7.6920 . . 923 . 89 ASN HD22 H 7.1290 . . 924 . 90 PHE C C 177.3230 . . 925 . 90 PHE HA H 2.9950 . . 926 . 90 PHE CA C 61.9150 . . 927 . 90 PHE CB C 37.1100 . . 928 . 90 PHE HB2 H 3.1130 . . 929 . 90 PHE HB3 H 2.7330 . . 930 . 90 PHE HE1 H 7.6700 . . 931 . 90 PHE HD1 H 7.3000 . . 932 . 90 PHE HZ H 6.6900 . . 933 . 90 PHE CZ C 131.2000 . . 934 . 90 PHE CE1 C 130.5000 . . 935 . 90 PHE CD1 C 131.8000 . . 936 . 91 VAL N N 120.2350 . . 937 . 91 VAL H H 8.9580 . . 938 . 91 VAL CA C 67.6780 . . 939 . 91 VAL CB C 31.7700 . . 940 . 91 VAL CG1 C 24.6270 . . 941 . 91 VAL CG2 C 21.8390 . . 942 . 91 VAL HA H 3.5170 . . 943 . 91 VAL HB H 2.2440 . . 944 . 91 VAL HG1 H 1.0760 . . 945 . 91 VAL HG2 H 1.0380 . . 946 . 92 HIS N N 116.7900 . . 947 . 92 HIS H H 8.3600 . . 948 . 92 HIS CA C 59.4220 . . 949 . 92 HIS CB C 28.5260 . . 950 . 92 HIS HA H 4.3270 . . 951 . 92 HIS HB2 H 3.3890 . . 952 . 92 HIS HB3 H 3.3470 . . 953 . 92 HIS HE1 H 8.6200 . . 954 . 92 HIS HD2 H 7.3990 . . 955 . 92 HIS CE1 C 134.1600 . . 956 . 92 HIS CD2 C 119.7000 . . 957 . 93 ASP N N 118.6590 . . 958 . 93 ASP H H 7.7400 . . 959 . 93 ASP C C 176.0600 . . 960 . 93 ASP CA C 57.4310 . . 961 . 93 ASP CB C 41.1230 . . 962 . 93 ASP HA H 4.5580 . . 963 . 93 ASP HB2 H 2.9610 . . 964 . 93 ASP HB3 H 2.8590 . . 965 . 94 CYS N N 119.2160 . . 966 . 94 CYS H H 8.0740 . . 967 . 94 CYS C C 177.3690 . . 968 . 94 CYS CA C 58.5880 . . 969 . 94 CYS CB C 40.4930 . . 970 . 94 CYS HA H 4.7500 . . 971 . 94 CYS HB2 H 3.3670 . . 972 . 94 CYS HB3 H 2.9850 . . 973 . 95 VAL N N 124.9840 . . 974 . 95 VAL H H 9.1530 . . 975 . 95 VAL C C 177.2310 . . 976 . 95 VAL CA C 66.1580 . . 977 . 95 VAL CB C 32.0130 . . 978 . 95 VAL CG1 C 23.5220 . . 979 . 95 VAL CG2 C 21.7800 . . 980 . 95 VAL HA H 3.6680 . . 981 . 95 VAL HB H 2.1790 . . 982 . 95 VAL HG1 H 1.0870 . . 983 . 95 VAL HG2 H 0.9730 . . 984 . 96 ASN N N 116.2820 . . 985 . 96 ASN H H 7.6460 . . 986 . 96 ASN C C 178.5750 . . 987 . 96 ASN CA C 56.4570 . . 988 . 96 ASN CB C 38.7910 . . 989 . 96 ASN HA H 4.3230 . . 990 . 96 ASN HB2 H 2.8760 . . 991 . 96 ASN HB3 H 2.7960 . . 992 . 96 ASN ND2 N 112.0750 . . 993 . 96 ASN HD21 H 6.7800 . . 994 . 96 ASN HD22 H 7.6640 . . 995 . 97 ILE N N 118.8990 . . 996 . 97 ILE H H 8.7160 . . 997 . 97 ILE C C 177.7690 . . 998 . 97 ILE CA C 62.2480 . . 999 . 97 ILE CB C 36.6720 . . 1000 . 97 ILE HA H 3.7650 . . 1001 . 97 ILE CG1 C 27.5620 . . 1002 . 97 ILE CG2 C 18.4260 . . 1003 . 97 ILE CD1 C 11.6330 . . 1004 . 97 ILE HB H 1.5990 . . 1005 . 97 ILE HD1 H 0.4380 . . 1006 . 97 ILE HG12 H 0.8900 . . 1007 . 97 ILE HG13 H 0.8900 . . 1008 . 97 ILE HG2 H 0.2920 . . 1009 . 98 THR N N 118.2780 . . 1010 . 98 THR H H 8.1950 . . 1011 . 98 THR C C 177.4900 . . 1012 . 98 THR CA C 68.6990 . . 1013 . 98 THR CB C 68.1140 . . 1014 . 98 THR CG2 C 22.2120 . . 1015 . 98 THR HA H 4.0800 . . 1016 . 98 THR HB H 4.4940 . . 1017 . 98 THR HG2 H 1.4800 . . 1018 . 99 ILE N N 120.8740 . . 1019 . 99 ILE H H 8.4930 . . 1020 . 99 ILE C C 178.8810 . . 1021 . 99 ILE CA C 65.9960 . . 1022 . 99 ILE CB C 36.8840 . . 1023 . 99 ILE HA H 3.6860 . . 1024 . 99 ILE HB H 2.0770 . . 1025 . 99 ILE CG1 C 30.2220 . . 1026 . 99 ILE CD1 C 13.2150 . . 1027 . 99 ILE CG2 C 16.8090 . . 1028 . 99 ILE HG12 H 1.1290 . . 1029 . 99 ILE HG13 H 1.8670 . . 1030 . 99 ILE HG2 H 0.8800 . . 1031 . 99 ILE HD1 H 0.7790 . . 1032 . 100 LYS N N 123.2640 . . 1033 . 100 LYS H H 8.0610 . . 1034 . 100 LYS C C 178.9440 . . 1035 . 100 LYS CA C 59.9810 . . 1036 . 100 LYS CB C 32.2660 . . 1037 . 100 LYS CG C 24.6320 . . 1038 . 100 LYS CD C 29.1520 . . 1039 . 100 LYS CE C 41.6790 . . 1040 . 100 LYS HA H 4.0550 . . 1041 . 100 LYS HB3 H 1.9240 . . 1042 . 100 LYS HG2 H 1.4910 . . 1043 . 100 LYS HG3 H 1.3850 . . 1044 . 100 LYS HD2 H 1.6300 . . 1045 . 100 LYS HD3 H 1.6300 . . 1046 . 100 LYS HE2 H 2.9070 . . 1047 . 100 LYS HE3 H 2.9070 . . 1048 . 101 GLN N N 116.7470 . . 1049 . 101 GLN H H 8.4630 . . 1050 . 101 GLN C C 178.4380 . . 1051 . 101 GLN CA C 58.0220 . . 1052 . 101 GLN CB C 27.9360 . . 1053 . 101 GLN CG C 33.5820 . . 1054 . 101 GLN HA H 4.0460 . . 1055 . 101 GLN HB2 H 1.9760 . . 1056 . 101 GLN HB3 H 1.9090 . . 1057 . 101 GLN HG2 H 2.0650 . . 1058 . 101 GLN HG3 H 1.6500 . . 1059 . 101 GLN NE2 N 109.8710 . . 1060 . 101 GLN HE21 H 6.8240 . . 1061 . 101 GLN HE22 H 6.7140 . . 1062 . 102 HIS N N 119.0620 . . 1063 . 102 HIS H H 8.3750 . . 1064 . 102 HIS C C 177.9120 . . 1065 . 102 HIS CA C 59.2220 . . 1066 . 102 HIS CB C 31.4620 . . 1067 . 102 HIS HA H 4.5930 . . 1068 . 102 HIS HB2 H 3.3450 . . 1069 . 102 HIS HB3 H 3.1900 . . 1070 . 102 HIS HE1 H 7.9300 . . 1071 . 102 HIS HD2 H 6.9800 . . 1072 . 102 HIS CE1 C 134.1600 . . 1073 . 102 HIS CD2 C 118.0500 . . 1074 . 103 THR N N 114.1850 . . 1075 . 103 THR H H 8.3610 . . 1076 . 103 THR C C 176.2240 . . 1077 . 103 THR CA C 65.7940 . . 1078 . 103 THR CB C 68.9120 . . 1079 . 103 THR CG2 C 21.3080 . . 1080 . 103 THR HA H 4.1320 . . 1081 . 103 THR HB H 4.4550 . . 1082 . 103 THR HG2 H 1.2540 . . 1083 . 104 VAL N N 122.7070 . . 1084 . 104 VAL H H 8.0490 . . 1085 . 104 VAL C C 178.1380 . . 1086 . 104 VAL CA C 65.5880 . . 1087 . 104 VAL CB C 31.9680 . . 1088 . 104 VAL CG1 C 21.8800 . . 1089 . 104 VAL CG2 C 20.9750 . . 1090 . 104 VAL HA H 3.9570 . . 1091 . 104 VAL HB H 2.2300 . . 1092 . 104 VAL HG1 H 1.0580 . . 1093 . 104 VAL HG2 H 0.9710 . . 1094 . 105 THR N N 115.0830 . . 1095 . 105 THR H H 8.1310 . . 1096 . 105 THR C C 176.3710 . . 1097 . 105 THR CA C 64.8250 . . 1098 . 105 THR CB C 69.3780 . . 1099 . 105 THR CG2 C 21.8520 . . 1100 . 105 THR HA H 4.1770 . . 1101 . 105 THR HB H 4.2800 . . 1102 . 105 THR HG2 H 1.2930 . . 1103 . 106 THR N N 114.4480 . . 1104 . 106 THR H H 8.0240 . . 1105 . 106 THR C C 176.7450 . . 1106 . 106 THR CA C 64.4270 . . 1107 . 106 THR CB C 68.8660 . . 1108 . 106 THR CG2 C 21.5290 . . 1109 . 106 THR HA H 4.1450 . . 1110 . 106 THR HB H 4.1290 . . 1111 . 106 THR HG2 H 0.9800 . . 1112 . 107 THR N N 117.6430 . . 1113 . 107 THR H H 8.2130 . . 1114 . 107 THR C C 177.3310 . . 1115 . 107 THR CA C 64.6540 . . 1116 . 107 THR CB C 68.9680 . . 1117 . 107 THR CG2 C 21.4360 . . 1118 . 107 THR HA H 4.3750 . . 1119 . 107 THR HB H 4.3670 . . 1120 . 107 THR HG2 H 1.3210 . . 1121 . 108 THR N N 116.1100 . . 1122 . 108 THR H H 7.8570 . . 1123 . 108 THR C C 175.0860 . . 1124 . 108 THR CA C 64.0770 . . 1125 . 108 THR CB C 69.0110 . . 1126 . 108 THR CG2 C 21.7430 . . 1127 . 108 THR HA H 4.2220 . . 1128 . 108 THR HB H 4.3090 . . 1129 . 108 THR HG2 H 1.2900 . . 1130 . 109 LYS N N 120.3000 . . 1131 . 109 LYS H H 7.6450 . . 1132 . 109 LYS C C 176.8230 . . 1133 . 109 LYS CA C 56.2830 . . 1134 . 109 LYS CB C 32.4180 . . 1135 . 109 LYS CG C 24.6320 . . 1136 . 109 LYS CD C 29.1560 . . 1137 . 109 LYS CE C 42.1320 . . 1138 . 109 LYS HA H 4.3920 . . 1139 . 109 LYS HB2 H 2.0030 . . 1140 . 109 LYS HB3 H 1.8510 . . 1141 . 109 LYS HG2 H 1.5010 . . 1142 . 109 LYS HG3 H 1.5010 . . 1143 . 109 LYS HD2 H 1.6800 . . 1144 . 109 LYS HD3 H 1.6800 . . 1145 . 109 LYS HE2 H 2.9750 . . 1146 . 109 LYS HE3 H 2.9750 . . 1147 . 110 GLY N N 108.2810 . . 1148 . 110 GLY H H 7.9970 . . 1149 . 110 GLY C C 174.2560 . . 1150 . 110 GLY CA C 45.3780 . . 1151 . 110 GLY HA2 H 4.1240 . . 1152 . 110 GLY HA3 H 3.8280 . . 1153 . 111 GLU N N 120.1000 . . 1154 . 111 GLU H H 7.5740 . . 1155 . 111 GLU C C 175.1340 . . 1156 . 111 GLU CA C 55.8750 . . 1157 . 111 GLU CB C 31.0870 . . 1158 . 111 GLU CG C 35.8500 . . 1159 . 111 GLU HA H 4.2510 . . 1160 . 111 GLU HB2 H 1.6090 . . 1161 . 111 GLU HB3 H 1.5790 . . 1162 . 111 GLU HG2 H 2.0770 . . 1163 . 111 GLU HG3 H 1.9580 . . 1164 . 112 ASN N N 119.6710 . . 1165 . 112 ASN H H 8.5020 . . 1166 . 112 ASN C C 173.8390 . . 1167 . 112 ASN CA C 52.6540 . . 1168 . 112 ASN CB C 40.5700 . . 1169 . 112 ASN HA H 4.6610 . . 1170 . 112 ASN HB2 H 2.6540 . . 1171 . 112 ASN HB3 H 2.6040 . . 1172 . 112 ASN ND2 N 113.1330 . . 1173 . 112 ASN HD21 H 7.5520 . . 1174 . 112 ASN HD22 H 6.7930 . . 1175 . 113 PHE N N 121.8200 . . 1176 . 113 PHE H H 8.7030 . . 1177 . 113 PHE C C 176.6810 . . 1178 . 113 PHE CA C 56.6610 . . 1179 . 113 PHE CB C 40.0190 . . 1180 . 113 PHE HA H 5.3090 . . 1181 . 113 PHE HB2 H 3.1520 . . 1182 . 113 PHE HB3 H 2.9460 . . 1183 . 113 PHE HD1 H 7.3500 . . 1184 . 113 PHE HE1 H 7.4600 . . 1185 . 113 PHE CE1 C 130.5000 . . 1186 . 113 PHE CD1 C 131.0000 . . 1187 . 113 PHE CZ C 131.3000 . . 1188 . 113 PHE HZ H 7.0700 . . 1189 . 114 THR N N 116.2100 . . 1190 . 114 THR H H 9.5990 . . 1191 . 114 THR C C 175.5600 . . 1192 . 114 THR CA C 60.3370 . . 1193 . 114 THR CB C 72.1620 . . 1194 . 114 THR CG2 C 21.6620 . . 1195 . 114 THR HA H 4.6210 . . 1196 . 114 THR HB H 4.8430 . . 1197 . 114 THR HG2 H 1.4410 . . 1198 . 115 LYS N N 119.5450 . . 1199 . 115 LYS H H 8.9780 . . 1200 . 115 LYS C C 179.6560 . . 1201 . 115 LYS CA C 59.7880 . . 1202 . 115 LYS CB C 31.8240 . . 1203 . 115 LYS CG C 25.1780 . . 1204 . 115 LYS CD C 29.1280 . . 1205 . 115 LYS CE C 41.7910 . . 1206 . 115 LYS HA H 4.0510 . . 1207 . 115 LYS HB3 H 1.9140 . . 1208 . 115 LYS HG2 H 1.6080 . . 1209 . 115 LYS HG3 H 1.5070 . . 1210 . 115 LYS HD2 H 1.7210 . . 1211 . 115 LYS HD3 H 1.7210 . . 1212 . 115 LYS HE2 H 3.0210 . . 1213 . 115 LYS HE3 H 3.0210 . . 1214 . 116 THR N N 116.6860 . . 1215 . 116 THR H H 7.9300 . . 1216 . 116 THR C C 175.4340 . . 1217 . 116 THR CA C 66.6310 . . 1218 . 116 THR CB C 68.5410 . . 1219 . 116 THR CG2 C 21.1450 . . 1220 . 116 THR HA H 3.8090 . . 1221 . 116 THR HB H 3.7160 . . 1222 . 116 THR HG2 H 0.7170 . . 1223 . 117 ASP N N 120.4240 . . 1224 . 117 ASP H H 7.5490 . . 1225 . 117 ASP C C 177.6630 . . 1226 . 117 ASP CA C 57.9800 . . 1227 . 117 ASP CB C 41.6490 . . 1228 . 117 ASP HA H 4.6040 . . 1229 . 117 ASP HB2 H 3.4090 . . 1230 . 117 ASP HB3 H 2.6650 . . 1231 . 118 VAL N N 119.1520 . . 1232 . 118 VAL H H 8.2120 . . 1233 . 118 VAL C C 177.3680 . . 1234 . 118 VAL CA C 67.6430 . . 1235 . 118 VAL CB C 31.6420 . . 1236 . 118 VAL HA H 3.3100 . . 1237 . 118 VAL HB H 2.0720 . . 1238 . 118 VAL CG1 C 22.7930 . . 1239 . 118 VAL CG2 C 21.3310 . . 1240 . 118 VAL HG1 H 0.9890 . . 1241 . 118 VAL HG2 H 0.9040 . . 1242 . 119 LYS N N 119.2740 . . 1243 . 119 LYS H H 7.5730 . . 1244 . 119 LYS C C 179.7780 . . 1245 . 119 LYS CA C 59.1720 . . 1246 . 119 LYS CB C 32.1320 . . 1247 . 119 LYS HA H 4.1180 . . 1248 . 119 LYS HB3 H 1.9640 . . 1249 . 119 LYS HG2 H 1.6070 . . 1250 . 119 LYS HG3 H 1.4310 . . 1251 . 119 LYS CG C 24.7790 . . 1252 . 119 LYS CD C 29.0620 . . 1253 . 119 LYS HD2 H 1.7070 . . 1254 . 119 LYS HD3 H 1.7070 . . 1255 . 119 LYS CE C 41.5220 . . 1256 . 119 LYS HE2 H 2.9300 . . 1257 . 119 LYS HE3 H 2.9300 . . 1258 . 120 MET N N 118.3730 . . 1259 . 120 MET H H 8.1630 . . 1260 . 120 MET C C 178.1870 . . 1261 . 120 MET CA C 59.9480 . . 1262 . 120 MET CB C 32.7720 . . 1263 . 120 MET CG C 34.0990 . . 1264 . 120 MET HA H 4.1600 . . 1265 . 120 MET HB2 H 2.3230 . . 1266 . 120 MET HB3 H 1.9550 . . 1267 . 120 MET HG2 H 2.9410 . . 1268 . 120 MET HG3 H 2.1550 . . 1269 . 120 MET CE C 18.3100 . . 1270 . 120 MET HE H 1.4900 . . 1271 . 121 MET N N 118.2280 . . 1272 . 121 MET H H 8.7060 . . 1273 . 121 MET C C 177.7580 . . 1274 . 121 MET CA C 59.9030 . . 1275 . 121 MET CB C 32.8900 . . 1276 . 121 MET CG C 32.8800 . . 1277 . 121 MET CE C 15.8870 . . 1278 . 121 MET HA H 3.5900 . . 1279 . 121 MET HB2 H 1.9570 . . 1280 . 121 MET HB3 H 1.6370 . . 1281 . 121 MET HG2 H 1.9570 . . 1282 . 121 MET HG3 H 1.6370 . . 1283 . 121 MET HE H 1.3550 . . 1284 . 122 GLU N N 118.6530 . . 1285 . 122 GLU H H 8.4960 . . 1286 . 122 GLU C C 178.5800 . . 1287 . 122 GLU CA C 60.7970 . . 1288 . 122 GLU CB C 28.8680 . . 1289 . 122 GLU CG C 36.2920 . . 1290 . 122 GLU HA H 3.6740 . . 1291 . 122 GLU HB2 H 2.2180 . . 1292 . 122 GLU HB3 H 2.0070 . . 1293 . 122 GLU HG2 H 2.5290 . . 1294 . 122 GLU HG3 H 2.1150 . . 1295 . 123 ARG N N 116.8310 . . 1296 . 123 ARG H H 7.3150 . . 1297 . 123 ARG C C 179.2890 . . 1298 . 123 ARG CA C 58.4090 . . 1299 . 123 ARG CB C 30.0460 . . 1300 . 123 ARG CG C 26.8400 . . 1301 . 123 ARG CD C 42.2530 . . 1302 . 123 ARG HA H 4.2400 . . 1303 . 123 ARG HB2 H 2.1160 . . 1304 . 123 ARG HB3 H 1.9610 . . 1305 . 123 ARG HG2 H 1.8170 . . 1306 . 123 ARG HG3 H 1.7680 . . 1307 . 123 ARG HD2 H 3.2610 . . 1308 . 123 ARG HD3 H 3.1620 . . 1309 . 123 ARG NE N 113.4500 . . 1310 . 123 ARG HE H 7.3040 . . 1311 . 124 VAL N N 119.1020 . . 1312 . 124 VAL H H 8.3220 . . 1313 . 124 VAL C C 177.1820 . . 1314 . 124 VAL CA C 65.7160 . . 1315 . 124 VAL CB C 32.2150 . . 1316 . 124 VAL CG1 C 24.1140 . . 1317 . 124 VAL CG2 C 20.9090 . . 1318 . 124 VAL HA H 3.8310 . . 1319 . 124 VAL HB H 2.3340 . . 1320 . 124 VAL HG1 H 1.3230 . . 1321 . 124 VAL HG2 H 1.2850 . . 1322 . 125 VAL N N 121.4620 . . 1323 . 125 VAL H H 9.1060 . . 1324 . 125 VAL C C 177.5090 . . 1325 . 125 VAL CA C 66.6370 . . 1326 . 125 VAL CB C 31.1920 . . 1327 . 125 VAL HA H 3.6720 . . 1328 . 125 VAL HB H 2.2740 . . 1329 . 125 VAL CG1 C 24.8600 . . 1330 . 125 VAL CG2 C 24.3670 . . 1331 . 125 VAL HG1 H 1.2350 . . 1332 . 125 VAL HG2 H 0.9600 . . 1333 . 126 GLU N N 120.6160 . . 1334 . 126 GLU H H 7.9940 . . 1335 . 126 GLU C C 177.5830 . . 1336 . 126 GLU CA C 61.1830 . . 1337 . 126 GLU CB C 29.1340 . . 1338 . 126 GLU CG C 36.1740 . . 1339 . 126 GLU HA H 3.6100 . . 1340 . 126 GLU HB2 H 2.2370 . . 1341 . 126 GLU HB3 H 2.1690 . . 1342 . 126 GLU HG2 H 2.1260 . . 1343 . 126 GLU HG3 H 2.1260 . . 1344 . 127 GLN N N 114.9160 . . 1345 . 127 GLN H H 7.1640 . . 1346 . 127 GLN C C 179.0030 . . 1347 . 127 GLN CA C 59.0740 . . 1348 . 127 GLN CB C 28.0000 . . 1349 . 127 GLN CG C 33.7700 . . 1350 . 127 GLN HA H 4.0000 . . 1351 . 127 GLN HB2 H 2.2250 . . 1352 . 127 GLN HB3 H 2.1580 . . 1353 . 127 GLN HG2 H 2.4520 . . 1354 . 127 GLN HG3 H 2.4520 . . 1355 . 127 GLN NE2 N 115.6610 . . 1356 . 127 GLN HE21 H 7.2690 . . 1357 . 127 GLN HE22 H 6.8730 . . 1358 . 128 MET N N 119.3550 . . 1359 . 128 MET H H 8.2160 . . 1360 . 128 MET C C 178.5870 . . 1361 . 128 MET CA C 59.9460 . . 1362 . 128 MET CB C 34.3340 . . 1363 . 128 MET CG C 32.3290 . . 1364 . 128 MET HA H 4.1590 . . 1365 . 128 MET HB2 H 2.1550 . . 1366 . 128 MET HB3 H 2.1620 . . 1367 . 128 MET HG2 H 2.8260 . . 1368 . 128 MET HG3 H 2.5080 . . 1369 . 128 MET CE C 16.5250 . . 1370 . 128 MET HE H 1.9070 . . 1371 . 129 CYS N N 119.4470 . . 1372 . 129 CYS H H 9.2240 . . 1373 . 129 CYS C C 176.8500 . . 1374 . 129 CYS CA C 59.8060 . . 1375 . 129 CYS CB C 41.9460 . . 1376 . 129 CYS HA H 4.4170 . . 1377 . 129 CYS HB2 H 3.5520 . . 1378 . 129 CYS HB3 H 2.8960 . . 1379 . 130 ILE N N 123.9480 . . 1380 . 130 ILE H H 8.3460 . . 1381 . 130 ILE CA C 66.6120 . . 1382 . 130 ILE CB C 38.1030 . . 1383 . 130 ILE HA H 3.5830 . . 1384 . 130 ILE HB H 2.0230 . . 1385 . 130 ILE CG1 C 30.7600 . . 1386 . 130 ILE CG2 C 17.1610 . . 1387 . 130 ILE CD1 C 13.9790 . . 1388 . 130 ILE HG12 H 1.9850 . . 1389 . 130 ILE HG13 H 0.8590 . . 1390 . 130 ILE HD1 H 0.8510 . . 1391 . 130 ILE HG2 H 0.8900 . . 1392 . 131 THR N N 118.6100 . . 1393 . 131 THR H H 8.1220 . . 1394 . 131 THR C C 176.7780 . . 1395 . 131 THR CA C 66.9510 . . 1396 . 131 THR CB C 68.2730 . . 1397 . 131 THR CG2 C 21.9730 . . 1398 . 131 THR HA H 3.9620 . . 1399 . 131 THR HB H 4.3270 . . 1400 . 131 THR HG2 H 1.2340 . . 1401 . 132 GLN N N 122.2180 . . 1402 . 132 GLN H H 8.7030 . . 1403 . 132 GLN C C 177.2860 . . 1404 . 132 GLN CA C 58.5960 . . 1405 . 132 GLN CB C 28.1060 . . 1406 . 132 GLN CG C 32.8000 . . 1407 . 132 GLN HA H 3.6600 . . 1408 . 132 GLN HB2 H 2.2910 . . 1409 . 132 GLN NE2 N 113.1720 . . 1410 . 132 GLN HE21 H 7.5610 . . 1411 . 132 GLN HE22 H 6.8940 . . 1412 . 133 TYR N N 121.4330 . . 1413 . 133 TYR H H 8.5930 . . 1414 . 133 TYR C C 178.0220 . . 1415 . 133 TYR CA C 62.0620 . . 1416 . 133 TYR CB C 38.8140 . . 1417 . 133 TYR HA H 4.7280 . . 1418 . 133 TYR HB2 H 3.1380 . . 1419 . 133 TYR HB3 H 2.7710 . . 1420 . 133 TYR HE1 H 6.5690 . . 1421 . 133 TYR HD1 H 6.2250 . . 1422 . 133 TYR CD1 C 132.5400 . . 1423 . 133 TYR CE1 C 117.8000 . . 1424 . 134 GLU N N 121.0440 . . 1425 . 134 GLU H H 8.3040 . . 1426 . 134 GLU C C 179.1620 . . 1427 . 134 GLU CA C 59.6940 . . 1428 . 134 GLU CB C 28.8160 . . 1429 . 134 GLU CG C 35.7460 . . 1430 . 134 GLU HA H 3.7500 . . 1431 . 134 GLU HB2 H 2.3530 . . 1432 . 134 GLU HB3 H 2.0720 . . 1433 . 134 GLU HG2 H 2.6130 . . 1434 . 134 GLU HG3 H 2.3430 . . 1435 . 135 ARG N N 119.1430 . . 1436 . 135 ARG H H 7.9270 . . 1437 . 135 ARG C C 179.7280 . . 1438 . 135 ARG CA C 59.1200 . . 1439 . 135 ARG CB C 30.1780 . . 1440 . 135 ARG HA H 3.9930 . . 1441 . 135 ARG HB2 H 1.9570 . . 1442 . 135 ARG HB3 H 1.8580 . . 1443 . 135 ARG CG C 26.9380 . . 1444 . 135 ARG HG2 H 1.8510 . . 1445 . 135 ARG HG3 H 1.6190 . . 1446 . 135 ARG CD C 43.8880 . . 1447 . 135 ARG HD2 H 3.0900 . . 1448 . 135 ARG HD3 H 2.9520 . . 1449 . 135 ARG NE N 114.2900 . . 1450 . 135 ARG HE H 7.2550 . . 1451 . 136 GLU N N 119.2990 . . 1452 . 136 GLU H H 8.4650 . . 1453 . 136 GLU C C 178.9070 . . 1454 . 136 GLU CA C 58.0360 . . 1455 . 136 GLU CB C 29.4680 . . 1456 . 136 GLU HA H 4.0470 . . 1457 . 136 GLU HB2 H 2.0460 . . 1458 . 136 GLU HB3 H 1.7240 . . 1459 . 136 GLU CG C 36.4610 . . 1460 . 136 GLU HG2 H 2.4050 . . 1461 . 136 GLU HG3 H 2.2140 . . 1462 . 137 SER N N 115.8560 . . 1463 . 137 SER H H 8.4720 . . 1464 . 137 SER C C 175.9100 . . 1465 . 137 SER CA C 61.2210 . . 1466 . 137 SER CB C 62.5080 . . 1467 . 137 SER HA H 3.9240 . . 1468 . 137 SER HB2 H 3.6300 . . 1469 . 137 SER HB3 H 3.4130 . . 1470 . 138 GLN N N 120.4000 . . 1471 . 138 GLN H H 7.6240 . . 1472 . 138 GLN C C 177.6580 . . 1473 . 138 GLN CA C 58.3390 . . 1474 . 138 GLN CB C 28.3560 . . 1475 . 138 GLN CG C 34.0020 . . 1476 . 138 GLN HA H 4.1400 . . 1477 . 138 GLN HB3 H 2.1260 . . 1478 . 138 GLN HG2 H 2.5170 . . 1479 . 138 GLN HG3 H 2.4140 . . 1480 . 138 GLN NE2 N 111.7650 . . 1481 . 138 GLN HE21 H 7.4960 . . 1482 . 138 GLN HE22 H 6.8110 . . 1483 . 139 ALA N N 120.7230 . . 1484 . 139 ALA H H 7.5230 . . 1485 . 139 ALA C C 179.0190 . . 1486 . 139 ALA CA C 54.0290 . . 1487 . 139 ALA CB C 18.4980 . . 1488 . 139 ALA HA H 4.1810 . . 1489 . 139 ALA HB H 1.4120 . . 1490 . 140 TYR N N 119.2960 . . 1491 . 140 TYR H H 8.0880 . . 1492 . 140 TYR C C 177.2380 . . 1493 . 140 TYR CA C 60.2390 . . 1494 . 140 TYR CB C 38.9040 . . 1495 . 140 TYR HA H 4.1870 . . 1496 . 140 TYR HB2 H 3.0150 . . 1497 . 140 TYR HB3 H 2.8400 . . 1498 . 140 TYR HD1 H 6.7040 . . 1499 . 140 TYR HE1 H 6.6800 . . 1500 . 140 TYR CD1 C 132.7400 . . 1501 . 140 TYR CE1 C 117.8500 . . 1502 . 141 TYR N N 117.9650 . . 1503 . 141 TYR H H 7.9830 . . 1504 . 141 TYR C C 176.6360 . . 1505 . 141 TYR CA C 59.0990 . . 1506 . 141 TYR CB C 38.1760 . . 1507 . 141 TYR HA H 4.3840 . . 1508 . 141 TYR HB2 H 3.1590 . . 1509 . 141 TYR HB3 H 2.9450 . . 1510 . 141 TYR HD1 H 7.2110 . . 1511 . 141 TYR HE1 H 6.8510 . . 1512 . 141 TYR CD1 C 132.7400 . . 1513 . 141 TYR CE1 C 117.6700 . . 1514 . 142 GLN N N 119.4370 . . 1515 . 142 GLN H H 7.8760 . . 1516 . 142 GLN C C 176.2820 . . 1517 . 142 GLN CA C 56.4610 . . 1518 . 142 GLN CB C 28.7710 . . 1519 . 142 GLN CG C 33.9640 . . 1520 . 142 GLN HA H 4.2440 . . 1521 . 142 GLN HB2 H 2.1330 . . 1522 . 142 GLN HB3 H 2.0610 . . 1523 . 142 GLN HG2 H 2.3820 . . 1524 . 142 GLN HG3 H 2.3820 . . 1525 . 142 GLN NE2 N 112.5520 . . 1526 . 142 GLN HE21 H 7.5640 . . 1527 . 142 GLN HE22 H 6.8530 . . 1528 . 143 ARG N N 120.7280 . . 1529 . 143 ARG H H 7.9630 . . 1530 . 143 ARG C C 177.0390 . . 1531 . 143 ARG CA C 56.7760 . . 1532 . 143 ARG CB C 30.6540 . . 1533 . 143 ARG CG C 27.2610 . . 1534 . 143 ARG CD C 43.3550 . . 1535 . 143 ARG HA H 4.2730 . . 1536 . 143 ARG HB2 H 1.8530 . . 1537 . 143 ARG HB3 H 1.8180 . . 1538 . 143 ARG HG2 H 1.6840 . . 1539 . 143 ARG HG3 H 1.6310 . . 1540 . 143 ARG HD2 H 3.1560 . . 1541 . 143 ARG HD3 H 3.1560 . . 1542 . 143 ARG NE N 114.6900 . . 1543 . 143 ARG HE H 7.1860 . . 1544 . 144 GLY N N 109.1990 . . 1545 . 144 GLY H H 8.2520 . . 1546 . 144 GLY C C 174.0510 . . 1547 . 144 GLY CA C 45.3650 . . 1548 . 144 GLY HA2 H 3.9900 . . 1549 . 144 GLY HA3 H 3.9900 . . 1550 . 145 SER N N 115.7000 . . 1551 . 145 SER H H 8.1470 . . 1552 . 145 SER C C 173.7780 . . 1553 . 145 SER CA C 58.5390 . . 1554 . 145 SER CB C 63.8960 . . 1555 . 145 SER HA H 4.5180 . . 1556 . 145 SER HB2 H 3.8790 . . 1557 . 145 SER HB3 H 3.8790 . . 1558 . 146 SER N N 122.8230 . . 1559 . 146 SER H H 8.0120 . . 1560 . 146 SER CA C 59.9980 . . 1561 . 146 SER CB C 64.6730 . . 1562 . 146 SER HA H 4.3030 . . 1563 . 146 SER HB2 H 3.8620 . . 1564 . 146 SER HB3 H 3.8620 . . stop_ save_ ######################## # Coupling constants # ######################## save_J_values _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'PRION PROTEIN' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 44 MET H 44 MET HA 10.64 . . 1.0 2 3JHNHA 48 ALA H 48 ALA HA 4.40 . . 1.0 3 3JHNHA 49 MET H 49 MET HA 9.90 . . 1.0 4 3JHNHA 51 ARG H 51 ARG HA 4.83 . . 1.0 5 3JHNHA 53 ILE H 53 ILE HA 8.19 . . 1.0 6 3JHNHA 54 ILE H 54 ILE HA 10.16 . . 1.0 7 3JHNHA 56 PHE H 56 PHE HA 9.43 . . 1.0 8 3JHNHA 59 ASP H 59 ASP HA 4.17 . . 1.0 9 3JHNHA 60 TYR H 60 TYR HA 3.67 . . 1.0 10 3JHNHA 61 GLU H 61 GLU HA 5.21 . . 1.0 11 3JHNHA 62 ASP H 62 ASP HA 3.52 . . 1.0 12 3JHNHA 63 ARG H 63 ARG HA 5.96 . . 1.0 13 3JHNHA 65 TYR H 65 TYR HA 4.53 . . 1.0 14 3JHNHA 70 HIS H 70 HIS HA 4.24 . . 1.0 15 3JHNHA 71 ARG H 71 ARG HA 8.17 . . 1.0 16 3JHNHA 74 ASN H 74 ASN HA 10.61 . . 1.0 17 3JHNHA 76 VAL H 76 VAL HA 10.40 . . 1.0 18 3JHNHA 89 ASN H 89 ASN HA 5.45 . . 1.0 19 3JHNHA 95 VAL H 95 VAL HA 4.65 . . 1.0 20 3JHNHA 96 ASN H 96 ASN HA 3.88 . . 1.0 21 3JHNHA 99 ILE H 99 ILE HA 5.83 . . 1.0 22 3JHNHA 102 HIS H 102 HIS HA 5.70 . . 1.0 23 3JHNHA 107 THR H 107 THR HA 5.72 . . 1.0 24 3JHNHA 111 GLU H 111 GLU HA 8.06 . . 1.0 25 3JHNHA 113 PHE H 113 PHE HA 9.16 . . 1.0 26 3JHNHA 114 THR H 114 THR HA 8.91 . . 1.0 27 3JHNHA 115 LYS H 115 LYS HA 3.64 . . 1.0 28 3JHNHA 116 THR H 116 THR HA 5.11 . . 1.0 29 3JHNHA 117 ASP H 117 ASP HA 5.08 . . 1.0 30 3JHNHA 118 VAL H 118 VAL HA 5.06 . . 1.0 31 3JHNHA 119 LYS H 119 LYS HA 4.26 . . 1.0 32 3JHNHA 120 MET H 120 MET HA 4.90 . . 1.0 33 3JHNHA 121 MET H 121 MET HA 3.56 . . 1.0 34 3JHNHA 122 GLU H 122 GLU HA 3.89 . . 1.0 35 3JHNHA 123 ARG H 123 ARG HA 5.83 . . 1.0 36 3JHNHA 124 VAL H 124 VAL HA 5.76 . . 1.0 37 3JHNHA 125 VAL H 125 VAL HA 5.65 . . 1.0 38 3JHNHA 127 GLN H 127 GLN HA 4.77 . . 1.0 39 3JHNHA 128 MET H 128 MET HA 4.54 . . 1.0 40 3JHNHA 129 CYS H 129 CYS HA 5.74 . . 1.0 41 3JHNHA 131 THR H 131 THR HA 3.52 . . 1.0 42 3JHNHA 134 GLU H 134 GLU HA 5.92 . . 1.0 43 3JHNHA 137 SER H 137 SER HA 5.75 . . 1.0 44 3JHNHA 145 SER H 145 SER HA 8.97 . . 1.0 stop_ save_