data_34443 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Timeless couples G quadruplex detection with processing by DDX11 during DNA replication ; _BMRB_accession_number 34443 _BMRB_flat_file_name bmr34443.str _Entry_type original _Submission_date 2019-10-31 _Accession_date 2019-10-31 _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 'Lerner Koch' L. . . 2 Holzer S. . . 3 Kilkenny M. L. . 4 Murat P. . . 5 Svikovic S. . . 6 Schiavone D. . . 7 Bittleston A. . . 8 Maman J. D. . 9 Branzei D. . . 10 Stott K. . . 11 Pellegrini L. . . 12 Sale E. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 863 "13C chemical shifts" 638 "15N chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2020-06-26 original author 'original release' stop_ _Original_release_date 2020-06-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Timeless couples G quadruplex detection with processing by DDX11 during DNA replication ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32705708 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lerner Leticia K. . 2 Holzer Sandro . . 3 Kilkenny Mairi L. . 4 Svikovic Sasa . . 5 Murat Pierre . . 6 Schiavone Davide . . 7 Eldridge Cara B. . 8 Bittleston Alice . . 9 Maman Joseph D. . 10 Branzei Dana . . 11 Stott Katherine . . 12 Pellegrini Luca . . 13 Sale Julian E. . stop_ _Journal_abbreviation 'Embo J.' _Journal_volume . _Journal_issue . _Journal_ASTM EMJODG _Journal_ISSN 1460-2075 _Journal_CSD 0897 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e104185 _Page_last e104185 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein timeless homolog' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16359.771 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; DPSRRAPTWSPEEEAHLREL YLANKDVEGQDVVEAILAHL NTVPRTRKQIIHHLVQMGLA DSVKDFQRKGTHIVLWTGDQ ELELQRLFEEFRDSDDVLGH IMKNITAKRSRARIVDKLLA LGLVAERRELYKKRQKKLAS S ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PRO 3 SER 4 ARG 5 ARG 6 ALA 7 PRO 8 THR 9 TRP 10 SER 11 PRO 12 GLU 13 GLU 14 GLU 15 ALA 16 HIS 17 LEU 18 ARG 19 GLU 20 LEU 21 TYR 22 LEU 23 ALA 24 ASN 25 LYS 26 ASP 27 VAL 28 GLU 29 GLY 30 GLN 31 ASP 32 VAL 33 VAL 34 GLU 35 ALA 36 ILE 37 LEU 38 ALA 39 HIS 40 LEU 41 ASN 42 THR 43 VAL 44 PRO 45 ARG 46 THR 47 ARG 48 LYS 49 GLN 50 ILE 51 ILE 52 HIS 53 HIS 54 LEU 55 VAL 56 GLN 57 MET 58 GLY 59 LEU 60 ALA 61 ASP 62 SER 63 VAL 64 LYS 65 ASP 66 PHE 67 GLN 68 ARG 69 LYS 70 GLY 71 THR 72 HIS 73 ILE 74 VAL 75 LEU 76 TRP 77 THR 78 GLY 79 ASP 80 GLN 81 GLU 82 LEU 83 GLU 84 LEU 85 GLN 86 ARG 87 LEU 88 PHE 89 GLU 90 GLU 91 PHE 92 ARG 93 ASP 94 SER 95 ASP 96 ASP 97 VAL 98 LEU 99 GLY 100 HIS 101 ILE 102 MET 103 LYS 104 ASN 105 ILE 106 THR 107 ALA 108 LYS 109 ARG 110 SER 111 ARG 112 ALA 113 ARG 114 ILE 115 VAL 116 ASP 117 LYS 118 LEU 119 LEU 120 ALA 121 LEU 122 GLY 123 LEU 124 VAL 125 ALA 126 GLU 127 ARG 128 ARG 129 GLU 130 LEU 131 TYR 132 LYS 133 LYS 134 ARG 135 GLN 136 LYS 137 LYS 138 LEU 139 ALA 140 SER 141 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'TIMELESS, TIM, TIM1, TIMELESS1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] TimDBD, 10 mM NA sodium phosphate, 40 mM NA potassium chloride, 0.5 mM NA EDTA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM NA 'potassium chloride' 40 mM NA EDTA 0.5 mM NA stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP HA H 4.598 0.002 1 2 1 1 ASP HB2 H 2.658 0.002 2 3 1 1 ASP HB3 H 2.722 0.005 2 4 1 1 ASP CA C 54.620 0.006 1 5 1 1 ASP CB C 41.213 0.001 1 6 3 3 SER H H 8.307 0.000 1 7 3 3 SER HA H 4.471 0.000 1 8 3 3 SER HB2 H 3.877 0.000 2 9 3 3 SER HB3 H 3.936 0.000 2 10 3 3 SER C C 175.196 0.000 1 11 3 3 SER CA C 58.823 0.031 1 12 3 3 SER CB C 63.594 0.009 1 13 3 3 SER N N 116.850 0.000 1 14 4 4 ARG H H 8.258 0.003 1 15 4 4 ARG HA H 4.309 0.001 1 16 4 4 ARG HB2 H 1.797 0.000 2 17 4 4 ARG HB3 H 1.885 0.000 2 18 4 4 ARG HG2 H 1.667 0.000 1 19 4 4 ARG HG3 H 1.667 0.000 1 20 4 4 ARG HD2 H 3.202 0.000 1 21 4 4 ARG HD3 H 3.202 0.000 1 22 4 4 ARG C C 176.201 0.000 1 23 4 4 ARG CA C 56.360 0.025 1 24 4 4 ARG CB C 30.486 0.009 1 25 4 4 ARG CG C 27.085 0.061 1 26 4 4 ARG CD C 43.341 0.000 1 27 4 4 ARG N N 122.328 0.007 1 28 5 5 ARG H H 8.153 0.002 1 29 5 5 ARG HA H 4.307 0.003 1 30 5 5 ARG HB2 H 1.742 0.001 2 31 5 5 ARG HB3 H 1.836 0.001 2 32 5 5 ARG HG2 H 1.633 0.004 1 33 5 5 ARG HG3 H 1.633 0.004 1 34 5 5 ARG HD2 H 3.196 0.000 1 35 5 5 ARG HD3 H 3.196 0.000 1 36 5 5 ARG C C 175.752 0.000 1 37 5 5 ARG CA C 55.758 0.019 1 38 5 5 ARG CB C 30.897 0.011 1 39 5 5 ARG CG C 27.044 0.035 1 40 5 5 ARG CD C 43.317 0.001 1 41 5 5 ARG N N 121.497 0.009 1 42 6 6 ALA H H 8.346 0.002 1 43 6 6 ALA HA H 4.561 0.003 1 44 6 6 ALA HB H 1.338 0.004 1 45 6 6 ALA CA C 50.391 0.010 1 46 6 6 ALA CB C 18.252 0.015 1 47 6 6 ALA N N 126.885 0.015 1 48 7 7 PRO HA H 4.453 0.002 1 49 7 7 PRO HB2 H 1.716 0.005 2 50 7 7 PRO HB3 H 2.230 0.004 2 51 7 7 PRO HG2 H 1.945 0.004 1 52 7 7 PRO HG3 H 1.945 0.004 1 53 7 7 PRO HD2 H 3.548 0.006 2 54 7 7 PRO HD3 H 3.811 0.003 2 55 7 7 PRO C C 177.032 0.000 1 56 7 7 PRO CA C 62.871 0.016 1 57 7 7 PRO CB C 31.887 0.031 1 58 7 7 PRO CG C 27.389 0.038 1 59 7 7 PRO CD C 50.536 0.037 1 60 8 8 THR H H 8.351 0.003 1 61 8 8 THR HA H 4.238 0.002 1 62 8 8 THR HB H 4.209 0.003 1 63 8 8 THR HG2 H 1.248 0.003 1 64 8 8 THR C C 174.954 0.000 1 65 8 8 THR CA C 62.343 0.010 1 66 8 8 THR CB C 69.914 0.015 1 67 8 8 THR CG2 C 21.880 0.051 1 68 8 8 THR N N 116.919 0.038 1 69 9 9 TRP H H 8.689 0.003 1 70 9 9 TRP HA H 4.484 0.004 1 71 9 9 TRP HB2 H 2.885 0.000 1 72 9 9 TRP HB3 H 2.885 0.000 1 73 9 9 TRP HD1 H 6.979 0.000 1 74 9 9 TRP HE1 H 9.899 0.005 1 75 9 9 TRP HE3 H 7.077 0.000 1 76 9 9 TRP HZ2 H 6.922 0.003 1 77 9 9 TRP HZ3 H 6.805 0.000 1 78 9 9 TRP HH2 H 6.719 0.000 1 79 9 9 TRP C C 175.808 0.000 1 80 9 9 TRP CA C 56.569 0.024 1 81 9 9 TRP CB C 29.309 0.050 1 82 9 9 TRP CD1 C 126.579 0.000 1 83 9 9 TRP CE3 C 119.375 0.000 1 84 9 9 TRP CZ2 C 112.426 0.017 1 85 9 9 TRP CZ3 C 121.474 0.000 1 86 9 9 TRP CH2 C 122.423 0.000 1 87 9 9 TRP N N 124.917 0.015 1 88 9 9 TRP NE1 N 129.441 0.000 1 89 10 10 SER H H 8.816 0.003 1 90 10 10 SER HA H 4.946 0.003 1 91 10 10 SER HB2 H 4.065 0.007 2 92 10 10 SER HB3 H 4.480 0.006 2 93 10 10 SER CA C 56.340 0.005 1 94 10 10 SER CB C 63.423 0.105 1 95 10 10 SER N N 122.031 0.019 1 96 11 11 PRO HA H 4.521 0.002 1 97 11 11 PRO HB2 H 1.999 0.005 2 98 11 11 PRO HB3 H 2.488 0.004 2 99 11 11 PRO HG2 H 2.151 0.002 2 100 11 11 PRO HG3 H 2.283 0.004 2 101 11 11 PRO HD2 H 3.990 0.004 1 102 11 11 PRO HD3 H 3.990 0.004 1 103 11 11 PRO C C 178.830 0.000 1 104 11 11 PRO CA C 65.730 0.027 1 105 11 11 PRO CB C 31.755 0.022 1 106 11 11 PRO CG C 28.225 0.058 1 107 11 11 PRO CD C 50.363 0.018 1 108 12 12 GLU H H 8.974 0.003 1 109 12 12 GLU HA H 4.140 0.006 1 110 12 12 GLU HB2 H 1.978 0.007 2 111 12 12 GLU HB3 H 2.129 0.011 2 112 12 12 GLU HG2 H 2.294 0.007 2 113 12 12 GLU HG3 H 2.450 0.007 2 114 12 12 GLU C C 178.178 0.000 1 115 12 12 GLU CA C 60.228 0.071 1 116 12 12 GLU CB C 28.880 0.033 1 117 12 12 GLU CG C 36.885 0.076 1 118 12 12 GLU N N 118.519 0.019 1 119 13 13 GLU H H 8.043 0.002 1 120 13 13 GLU HA H 4.248 0.003 1 121 13 13 GLU HB2 H 2.405 0.013 1 122 13 13 GLU HB3 H 2.405 0.013 1 123 13 13 GLU HG2 H 2.422 0.001 1 124 13 13 GLU HG3 H 2.422 0.001 1 125 13 13 GLU C C 178.471 0.000 1 126 13 13 GLU CA C 59.538 0.041 1 127 13 13 GLU CB C 30.978 0.017 1 128 13 13 GLU CG C 37.365 0.014 1 129 13 13 GLU N N 123.079 0.013 1 130 14 14 GLU H H 8.722 0.003 1 131 14 14 GLU HA H 3.982 0.004 1 132 14 14 GLU HB2 H 2.076 0.009 2 133 14 14 GLU HB3 H 2.397 0.008 2 134 14 14 GLU HG2 H 2.143 0.010 2 135 14 14 GLU HG3 H 2.846 0.005 2 136 14 14 GLU C C 177.462 0.000 1 137 14 14 GLU CA C 60.574 0.043 1 138 14 14 GLU CB C 29.874 0.071 1 139 14 14 GLU CG C 39.077 0.074 1 140 14 14 GLU N N 118.292 0.014 1 141 15 15 ALA H H 8.275 0.005 1 142 15 15 ALA HA H 4.200 0.005 1 143 15 15 ALA HB H 1.566 0.006 1 144 15 15 ALA C C 179.029 0.000 1 145 15 15 ALA CA C 55.207 0.013 1 146 15 15 ALA CB C 17.817 0.028 1 147 15 15 ALA N N 121.518 0.097 1 148 16 16 HIS H H 7.988 0.007 1 149 16 16 HIS HA H 4.726 0.002 1 150 16 16 HIS HB2 H 3.380 0.016 2 151 16 16 HIS HB3 H 3.357 0.008 2 152 16 16 HIS HD2 H 7.302 0.001 1 153 16 16 HIS HE1 H 8.312 0.005 1 154 16 16 HIS C C 176.641 0.000 1 155 16 16 HIS CA C 57.381 0.016 1 156 16 16 HIS CB C 30.196 0.069 1 157 16 16 HIS CD2 C 119.384 0.047 1 158 16 16 HIS CE1 C 137.483 0.000 1 159 16 16 HIS N N 119.065 0.032 1 160 17 17 LEU H H 8.775 0.003 1 161 17 17 LEU HA H 3.961 0.005 1 162 17 17 LEU HB2 H 1.773 0.007 2 163 17 17 LEU HB3 H 2.212 0.014 2 164 17 17 LEU HG H 1.482 0.006 1 165 17 17 LEU HD1 H 1.068 0.003 2 166 17 17 LEU HD2 H 0.730 0.004 2 167 17 17 LEU C C 176.997 0.000 1 168 17 17 LEU CA C 58.846 0.025 1 169 17 17 LEU CB C 41.708 0.092 1 170 17 17 LEU CG C 27.219 0.001 1 171 17 17 LEU CD1 C 25.542 0.020 2 172 17 17 LEU CD2 C 26.531 0.012 2 173 17 17 LEU N N 120.322 0.035 1 174 18 18 ARG H H 8.314 0.004 1 175 18 18 ARG HA H 3.778 0.012 1 176 18 18 ARG HB2 H 1.817 0.000 2 177 18 18 ARG HB3 H 2.066 0.000 2 178 18 18 ARG HG2 H 1.631 0.001 2 179 18 18 ARG HG3 H 1.706 0.001 2 180 18 18 ARG HD2 H 3.332 0.000 2 181 18 18 ARG HD3 H 3.276 0.000 2 182 18 18 ARG C C 176.897 0.000 1 183 18 18 ARG CA C 60.107 0.055 1 184 18 18 ARG CB C 30.202 0.069 1 185 18 18 ARG CG C 27.863 0.002 1 186 18 18 ARG CD C 43.133 0.080 1 187 18 18 ARG N N 117.837 0.033 1 188 19 19 GLU H H 7.991 0.005 1 189 19 19 GLU HA H 4.025 0.003 1 190 19 19 GLU HB2 H 2.232 0.000 2 191 19 19 GLU HB3 H 2.291 0.000 2 192 19 19 GLU HG2 H 2.469 0.000 2 193 19 19 GLU HG3 H 2.369 0.000 2 194 19 19 GLU C C 178.730 0.000 1 195 19 19 GLU CA C 59.466 0.084 1 196 19 19 GLU CB C 29.678 0.100 1 197 19 19 GLU CG C 35.983 0.014 1 198 19 19 GLU N N 117.665 0.059 1 199 20 20 LEU H H 8.675 0.001 1 200 20 20 LEU HA H 3.959 0.004 1 201 20 20 LEU HB2 H 1.143 0.012 2 202 20 20 LEU HB3 H 2.040 0.016 2 203 20 20 LEU HG H 1.687 0.005 1 204 20 20 LEU HD1 H 0.597 0.006 2 205 20 20 LEU HD2 H 0.664 0.006 2 206 20 20 LEU C C 178.685 0.000 1 207 20 20 LEU CA C 57.497 0.030 1 208 20 20 LEU CB C 44.308 0.136 1 209 20 20 LEU CG C 26.655 0.014 1 210 20 20 LEU CD1 C 26.591 0.058 2 211 20 20 LEU CD2 C 22.935 0.013 2 212 20 20 LEU N N 119.378 0.019 1 213 21 21 TYR H H 8.942 0.005 1 214 21 21 TYR HA H 4.008 0.003 1 215 21 21 TYR HB2 H 3.039 0.004 1 216 21 21 TYR HB3 H 3.039 0.004 1 217 21 21 TYR HD1 H 6.910 0.000 1 218 21 21 TYR HD2 H 6.910 0.000 1 219 21 21 TYR HE1 H 6.846 0.000 1 220 21 21 TYR HE2 H 6.846 0.000 1 221 21 21 TYR C C 176.620 0.000 1 222 21 21 TYR CA C 62.324 0.020 1 223 21 21 TYR CB C 38.838 0.065 1 224 21 21 TYR CD1 C 132.870 0.000 1 225 21 21 TYR CD2 C 132.870 0.000 1 226 21 21 TYR CE1 C 118.363 0.027 1 227 21 21 TYR CE2 C 118.363 0.027 1 228 21 21 TYR N N 121.098 0.050 1 229 22 22 LEU H H 8.558 0.003 1 230 22 22 LEU HA H 3.714 0.004 1 231 22 22 LEU HB2 H 1.454 0.004 2 232 22 22 LEU HB3 H 1.917 0.004 2 233 22 22 LEU HG H 2.060 0.003 1 234 22 22 LEU HD1 H 0.944 0.005 2 235 22 22 LEU HD2 H 0.942 0.004 2 236 22 22 LEU C C 178.360 0.000 1 237 22 22 LEU CA C 57.970 0.032 1 238 22 22 LEU CB C 41.102 0.041 1 239 22 22 LEU CG C 27.129 0.002 1 240 22 22 LEU CD1 C 25.592 0.009 2 241 22 22 LEU CD2 C 22.157 0.032 2 242 22 22 LEU N N 117.493 0.079 1 243 23 23 ALA H H 7.848 0.004 1 244 23 23 ALA HA H 4.235 0.003 1 245 23 23 ALA HB H 1.434 0.008 1 246 23 23 ALA C C 177.861 0.000 1 247 23 23 ALA CA C 53.798 0.009 1 248 23 23 ALA CB C 19.334 0.031 1 249 23 23 ALA N N 117.316 0.041 1 250 24 24 ASN H H 7.282 0.003 1 251 24 24 ASN HA H 4.935 0.004 1 252 24 24 ASN HB2 H 2.501 0.000 2 253 24 24 ASN HB3 H 2.575 0.001 2 254 24 24 ASN HD21 H 7.490 0.002 1 255 24 24 ASN HD22 H 8.109 0.021 1 256 24 24 ASN C C 176.128 0.000 1 257 24 24 ASN CA C 54.328 0.016 1 258 24 24 ASN CB C 41.975 0.012 1 259 24 24 ASN N N 115.351 0.000 1 260 24 24 ASN ND2 N 115.339 0.048 1 261 25 25 LYS H H 8.043 0.005 1 262 25 25 LYS HA H 3.851 0.009 1 263 25 25 LYS HB2 H 1.141 0.005 2 264 25 25 LYS HB3 H 1.487 0.004 2 265 25 25 LYS HG2 H 1.147 0.020 2 266 25 25 LYS HG3 H 1.218 0.016 2 267 25 25 LYS HD2 H 1.342 0.005 1 268 25 25 LYS HD3 H 1.342 0.005 1 269 25 25 LYS HE2 H 2.987 0.010 1 270 25 25 LYS HE3 H 2.987 0.010 1 271 25 25 LYS C C 175.956 0.000 1 272 25 25 LYS CA C 59.344 0.035 1 273 25 25 LYS CB C 30.509 0.029 1 274 25 25 LYS CG C 22.865 0.009 1 275 25 25 LYS CD C 29.343 0.020 1 276 25 25 LYS CE C 41.977 0.000 1 277 25 25 LYS N N 121.399 0.029 1 278 26 26 ASP H H 8.544 0.002 1 279 26 26 ASP HA H 4.824 0.005 1 280 26 26 ASP HB2 H 2.485 0.005 2 281 26 26 ASP HB3 H 2.893 0.002 2 282 26 26 ASP C C 175.665 0.000 1 283 26 26 ASP CA C 54.440 0.009 1 284 26 26 ASP CB C 40.830 0.035 1 285 26 26 ASP N N 118.288 0.021 1 286 27 27 VAL H H 7.313 0.003 1 287 27 27 VAL HA H 3.890 0.003 1 288 27 27 VAL HB H 2.108 0.007 1 289 27 27 VAL HG1 H 0.968 0.003 2 290 27 27 VAL HG2 H 0.880 0.002 2 291 27 27 VAL C C 176.079 0.000 1 292 27 27 VAL CA C 63.044 0.013 1 293 27 27 VAL CB C 31.640 0.017 1 294 27 27 VAL CG1 C 21.452 0.010 2 295 27 27 VAL CG2 C 21.283 0.008 2 296 27 27 VAL N N 121.449 0.024 1 297 28 28 GLU H H 8.630 0.003 1 298 28 28 GLU HA H 4.148 0.002 1 299 28 28 GLU HB2 H 1.987 0.006 1 300 28 28 GLU HB3 H 1.987 0.006 1 301 28 28 GLU HG2 H 2.251 0.001 2 302 28 28 GLU HG3 H 2.302 0.004 2 303 28 28 GLU C C 177.175 0.000 1 304 28 28 GLU CA C 57.529 0.025 1 305 28 28 GLU CB C 29.953 0.051 1 306 28 28 GLU CG C 36.276 0.039 1 307 28 28 GLU N N 129.190 0.023 1 308 29 29 GLY H H 8.853 0.003 1 309 29 29 GLY HA2 H 3.752 0.006 2 310 29 29 GLY HA3 H 4.088 0.004 2 311 29 29 GLY C C 174.220 0.000 1 312 29 29 GLY CA C 45.862 0.026 1 313 29 29 GLY N N 111.501 0.012 1 314 30 30 GLN H H 7.497 0.003 1 315 30 30 GLN HA H 4.571 0.003 1 316 30 30 GLN HB2 H 1.847 0.007 2 317 30 30 GLN HB3 H 2.052 0.003 2 318 30 30 GLN HG2 H 2.145 0.006 2 319 30 30 GLN HG3 H 2.208 0.006 2 320 30 30 GLN HE21 H 7.762 0.002 1 321 30 30 GLN HE22 H 7.041 0.002 1 322 30 30 GLN C C 175.039 0.000 1 323 30 30 GLN CA C 54.201 0.035 1 324 30 30 GLN CB C 31.707 0.039 1 325 30 30 GLN CG C 33.986 0.014 1 326 30 30 GLN N N 118.392 0.020 1 327 30 30 GLN NE2 N 112.258 0.012 1 328 31 31 ASP H H 8.873 0.003 1 329 31 31 ASP HA H 4.791 0.007 1 330 31 31 ASP HB2 H 2.683 0.008 2 331 31 31 ASP HB3 H 2.844 0.012 2 332 31 31 ASP C C 176.850 0.000 1 333 31 31 ASP CA C 53.837 0.011 1 334 31 31 ASP CB C 42.307 0.027 1 335 31 31 ASP N N 126.373 0.008 1 336 32 32 VAL H H 9.100 0.004 1 337 32 32 VAL HA H 3.959 0.004 1 338 32 32 VAL HB H 2.359 0.005 1 339 32 32 VAL HG1 H 1.292 0.003 2 340 32 32 VAL HG2 H 1.031 0.003 2 341 32 32 VAL C C 175.829 0.000 1 342 32 32 VAL CA C 65.023 0.033 1 343 32 32 VAL CB C 31.855 0.081 1 344 32 32 VAL CG1 C 20.555 0.009 2 345 32 32 VAL CG2 C 23.117 0.014 2 346 32 32 VAL N N 129.136 0.014 1 347 33 33 VAL H H 7.982 0.006 1 348 33 33 VAL HA H 3.578 0.005 1 349 33 33 VAL HB H 2.334 0.004 1 350 33 33 VAL HG1 H 0.948 0.007 2 351 33 33 VAL HG2 H 0.941 0.002 2 352 33 33 VAL C C 177.231 0.000 1 353 33 33 VAL CA C 67.061 0.025 1 354 33 33 VAL CB C 30.671 0.034 1 355 33 33 VAL CG1 C 22.227 0.029 2 356 33 33 VAL CG2 C 24.083 0.023 2 357 33 33 VAL N N 121.530 0.026 1 358 34 34 GLU H H 8.013 0.004 1 359 34 34 GLU HA H 3.981 0.001 1 360 34 34 GLU HB2 H 2.291 0.000 2 361 34 34 GLU HB3 H 2.232 0.000 2 362 34 34 GLU HG2 H 2.252 0.000 2 363 34 34 GLU HG3 H 2.417 0.000 2 364 34 34 GLU C C 178.245 0.000 1 365 34 34 GLU CA C 59.192 0.031 1 366 34 34 GLU CB C 29.496 0.125 1 367 34 34 GLU CG C 36.255 0.019 1 368 34 34 GLU N N 119.954 0.025 1 369 35 35 ALA H H 7.878 0.002 1 370 35 35 ALA HA H 4.189 0.007 1 371 35 35 ALA HB H 1.416 0.001 1 372 35 35 ALA C C 178.742 0.000 1 373 35 35 ALA CA C 55.123 0.015 1 374 35 35 ALA CB C 17.812 0.039 1 375 35 35 ALA N N 121.688 0.067 1 376 36 36 ILE H H 8.112 0.008 1 377 36 36 ILE HA H 3.655 0.008 1 378 36 36 ILE HB H 2.097 0.008 1 379 36 36 ILE HG12 H 2.244 0.011 2 380 36 36 ILE HG13 H 2.108 0.011 2 381 36 36 ILE HG2 H 0.982 0.011 1 382 36 36 ILE HD1 H 0.993 0.014 1 383 36 36 ILE C C 177.411 0.000 1 384 36 36 ILE CA C 65.821 0.049 1 385 36 36 ILE CB C 38.698 0.058 1 386 36 36 ILE CG1 C 28.998 0.034 1 387 36 36 ILE CG2 C 18.897 0.003 1 388 36 36 ILE CD1 C 15.490 0.062 1 389 36 36 ILE N N 118.019 0.033 1 390 37 37 LEU H H 8.593 0.004 1 391 37 37 LEU HA H 3.932 0.007 1 392 37 37 LEU HB2 H 1.556 0.003 2 393 37 37 LEU HB3 H 1.846 0.003 2 394 37 37 LEU HG H 1.663 0.000 1 395 37 37 LEU HD1 H 0.826 0.005 2 396 37 37 LEU HD2 H 0.840 0.009 2 397 37 37 LEU C C 177.673 0.000 1 398 37 37 LEU CA C 57.977 0.032 1 399 37 37 LEU CB C 42.177 0.078 1 400 37 37 LEU CG C 27.153 0.002 1 401 37 37 LEU CD1 C 25.755 0.011 2 402 37 37 LEU CD2 C 24.215 0.004 2 403 37 37 LEU N N 119.724 0.028 1 404 38 38 ALA H H 7.594 0.005 1 405 38 38 ALA HA H 4.073 0.004 1 406 38 38 ALA HB H 1.269 0.009 1 407 38 38 ALA C C 177.475 0.000 1 408 38 38 ALA CA C 53.852 0.048 1 409 38 38 ALA CB C 18.330 0.022 1 410 38 38 ALA N N 118.147 0.030 1 411 39 39 HIS H H 7.539 0.003 1 412 39 39 HIS HA H 4.730 0.003 1 413 39 39 HIS HB2 H 2.856 0.001 2 414 39 39 HIS HB3 H 3.464 0.006 2 415 39 39 HIS HD2 H 7.410 0.006 1 416 39 39 HIS HE1 H 8.230 0.002 1 417 39 39 HIS C C 175.054 0.000 1 418 39 39 HIS CA C 56.432 0.024 1 419 39 39 HIS CB C 32.443 0.013 1 420 39 39 HIS CD2 C 121.474 0.026 1 421 39 39 HIS CE1 C 137.567 0.080 1 422 39 39 HIS N N 112.971 0.012 1 423 40 40 LEU H H 7.879 0.003 1 424 40 40 LEU HA H 4.444 0.003 1 425 40 40 LEU HB2 H 1.518 0.010 2 426 40 40 LEU HB3 H 1.906 0.015 2 427 40 40 LEU HG H 1.894 0.004 1 428 40 40 LEU HD1 H 0.983 0.004 2 429 40 40 LEU HD2 H 0.951 0.000 2 430 40 40 LEU C C 176.055 0.000 1 431 40 40 LEU CA C 55.292 0.035 1 432 40 40 LEU CB C 41.129 0.058 1 433 40 40 LEU CG C 26.377 0.000 1 434 40 40 LEU CD1 C 25.683 0.081 2 435 40 40 LEU CD2 C 24.971 0.000 2 436 40 40 LEU N N 123.848 0.019 1 437 41 41 ASN H H 8.422 0.003 1 438 41 41 ASN HA H 4.781 0.005 1 439 41 41 ASN HB2 H 2.795 0.002 2 440 41 41 ASN HB3 H 2.838 0.003 2 441 41 41 ASN HD21 H 6.749 0.001 1 442 41 41 ASN HD22 H 7.466 0.001 1 443 41 41 ASN C C 175.794 0.000 1 444 41 41 ASN CA C 53.240 0.032 1 445 41 41 ASN CB C 38.989 0.018 1 446 41 41 ASN N N 119.337 0.022 1 447 41 41 ASN ND2 N 111.626 0.003 1 448 42 42 THR H H 8.182 0.002 1 449 42 42 THR HA H 4.204 0.005 1 450 42 42 THR HB H 4.206 0.005 1 451 42 42 THR HG2 H 1.237 0.004 1 452 42 42 THR C C 175.029 0.000 1 453 42 42 THR CA C 64.026 0.019 1 454 42 42 THR CB C 68.935 0.014 1 455 42 42 THR CG2 C 22.054 0.014 1 456 42 42 THR N N 115.451 0.036 1 457 43 43 VAL H H 7.981 0.003 1 458 43 43 VAL HA H 4.379 0.002 1 459 43 43 VAL HB H 1.903 0.006 1 460 43 43 VAL HG1 H 0.716 0.004 2 461 43 43 VAL HG2 H 0.735 0.012 2 462 43 43 VAL CA C 59.268 0.012 1 463 43 43 VAL CB C 33.721 0.007 1 464 43 43 VAL CG1 C 19.954 0.006 2 465 43 43 VAL CG2 C 20.757 0.001 2 466 43 43 VAL N N 120.747 0.067 1 467 44 44 PRO HA H 4.374 0.006 1 468 44 44 PRO HB2 H 1.871 0.008 2 469 44 44 PRO HB3 H 2.178 0.008 2 470 44 44 PRO HG2 H 1.899 0.012 2 471 44 44 PRO HG3 H 2.050 0.005 2 472 44 44 PRO HD2 H 3.540 0.004 2 473 44 44 PRO HD3 H 3.729 0.003 2 474 44 44 PRO C C 176.300 0.000 1 475 44 44 PRO CA C 63.609 0.026 1 476 44 44 PRO CB C 31.322 0.035 1 477 44 44 PRO CG C 27.627 0.114 1 478 44 44 PRO CD C 50.750 0.049 1 479 45 45 ARG H H 8.110 0.003 1 480 45 45 ARG HA H 4.796 0.003 1 481 45 45 ARG HB2 H 1.674 0.016 1 482 45 45 ARG HB3 H 1.674 0.016 1 483 45 45 ARG HG2 H 1.364 0.008 2 484 45 45 ARG HG3 H 1.519 0.007 2 485 45 45 ARG HD2 H 2.309 0.006 2 486 45 45 ARG HD3 H 2.840 0.008 2 487 45 45 ARG HE H 7.116 0.002 1 488 45 45 ARG C C 175.663 0.000 1 489 45 45 ARG CA C 53.442 0.031 1 490 45 45 ARG CB C 34.513 0.078 1 491 45 45 ARG CG C 26.321 0.091 1 492 45 45 ARG CD C 43.453 0.011 1 493 45 45 ARG N N 123.019 0.021 1 494 45 45 ARG NE N 84.705 0.050 1 495 46 46 THR H H 7.684 0.003 1 496 46 46 THR HA H 4.600 0.003 1 497 46 46 THR HB H 4.714 0.005 1 498 46 46 THR HG2 H 1.213 0.004 1 499 46 46 THR C C 175.562 0.000 1 500 46 46 THR CA C 59.276 0.024 1 501 46 46 THR CB C 71.597 0.116 1 502 46 46 THR CG2 C 21.667 0.018 1 503 46 46 THR N N 108.824 0.013 1 504 47 47 ARG H H 9.011 0.003 1 505 47 47 ARG HA H 3.743 0.004 1 506 47 47 ARG HB2 H 1.853 0.000 1 507 47 47 ARG HB3 H 1.853 0.000 1 508 47 47 ARG HG2 H 1.556 0.000 2 509 47 47 ARG HG3 H 1.742 0.000 2 510 47 47 ARG HD2 H 3.230 0.029 2 511 47 47 ARG HD3 H 3.262 0.007 2 512 47 47 ARG C C 177.122 0.000 1 513 47 47 ARG CA C 60.359 0.107 1 514 47 47 ARG CB C 30.170 0.122 1 515 47 47 ARG CG C 28.955 0.003 1 516 47 47 ARG CD C 43.438 0.001 1 517 47 47 ARG N N 120.883 0.014 1 518 48 48 LYS H H 8.338 0.003 1 519 48 48 LYS HA H 3.880 0.004 1 520 48 48 LYS HB2 H 1.724 0.003 2 521 48 48 LYS HB3 H 1.871 0.003 2 522 48 48 LYS HG2 H 1.334 0.003 2 523 48 48 LYS HG3 H 1.509 0.004 2 524 48 48 LYS HD2 H 1.693 0.002 1 525 48 48 LYS HD3 H 1.693 0.002 1 526 48 48 LYS HE2 H 2.972 0.006 1 527 48 48 LYS HE3 H 2.972 0.006 1 528 48 48 LYS C C 177.984 0.000 1 529 48 48 LYS CA C 59.954 0.052 1 530 48 48 LYS CB C 32.806 0.070 1 531 48 48 LYS CG C 25.418 0.011 1 532 48 48 LYS CD C 29.488 0.008 1 533 48 48 LYS CE C 41.985 0.017 1 534 48 48 LYS N N 116.601 0.017 1 535 49 49 GLN H H 7.716 0.005 1 536 49 49 GLN HA H 4.222 0.016 1 537 49 49 GLN HB2 H 2.196 0.000 1 538 49 49 GLN HB3 H 2.196 0.000 1 539 49 49 GLN HG2 H 2.574 0.000 2 540 49 49 GLN HG3 H 2.282 0.000 2 541 49 49 GLN HE21 H 7.066 0.002 1 542 49 49 GLN HE22 H 7.473 0.001 1 543 49 49 GLN C C 178.805 0.000 1 544 49 49 GLN CA C 58.949 0.039 1 545 49 49 GLN CB C 29.239 0.082 1 546 49 49 GLN CG C 34.697 0.011 1 547 49 49 GLN N N 117.269 0.070 1 548 49 49 GLN NE2 N 110.583 0.012 1 549 50 50 ILE H H 8.203 0.004 1 550 50 50 ILE HA H 3.779 0.010 1 551 50 50 ILE HB H 2.180 0.004 1 552 50 50 ILE HG12 H 1.558 0.026 2 553 50 50 ILE HG13 H 1.601 0.014 2 554 50 50 ILE HG2 H 0.904 0.011 1 555 50 50 ILE HD1 H 0.890 0.004 1 556 50 50 ILE C C 176.589 0.000 1 557 50 50 ILE CA C 64.494 0.041 1 558 50 50 ILE CB C 36.758 0.024 1 559 50 50 ILE CG1 C 28.869 0.030 1 560 50 50 ILE CG2 C 18.629 0.022 1 561 50 50 ILE CD1 C 12.582 0.009 1 562 50 50 ILE N N 120.438 0.042 1 563 51 51 ILE H H 8.224 0.005 1 564 51 51 ILE HA H 2.977 0.006 1 565 51 51 ILE HB H 1.614 0.005 1 566 51 51 ILE HG12 H 0.081 0.012 2 567 51 51 ILE HG13 H 1.495 0.005 2 568 51 51 ILE HG2 H 0.657 0.003 1 569 51 51 ILE HD1 H 0.761 0.005 1 570 51 51 ILE C C 176.743 0.000 1 571 51 51 ILE CA C 66.255 0.020 1 572 51 51 ILE CB C 38.275 0.113 1 573 51 51 ILE CG1 C 29.490 0.020 1 574 51 51 ILE CG2 C 16.886 0.017 1 575 51 51 ILE CD1 C 14.164 0.006 1 576 51 51 ILE N N 119.405 0.039 1 577 52 52 HIS H H 8.227 0.003 1 578 52 52 HIS HA H 4.018 0.002 1 579 52 52 HIS HB2 H 3.148 0.005 2 580 52 52 HIS HB3 H 3.236 0.004 2 581 52 52 HIS HD2 H 7.068 0.004 1 582 52 52 HIS HE1 H 7.825 0.002 1 583 52 52 HIS C C 177.569 0.000 1 584 52 52 HIS CA C 60.176 0.021 1 585 52 52 HIS CB C 30.443 0.035 1 586 52 52 HIS CD2 C 119.694 0.000 1 587 52 52 HIS CE1 C 138.037 0.083 1 588 52 52 HIS N N 115.306 0.016 1 589 53 53 HIS H H 8.139 0.005 1 590 53 53 HIS HA H 4.015 0.006 1 591 53 53 HIS HB2 H 2.197 0.002 2 592 53 53 HIS HB3 H 2.892 0.004 2 593 53 53 HIS HD2 H 5.767 0.001 1 594 53 53 HIS HE1 H 7.956 0.000 1 595 53 53 HIS C C 176.530 0.000 1 596 53 53 HIS CA C 59.597 0.034 1 597 53 53 HIS CB C 28.897 0.061 1 598 53 53 HIS CD2 C 117.207 0.042 1 599 53 53 HIS CE1 C 137.032 0.000 1 600 53 53 HIS N N 118.954 0.038 1 601 54 54 LEU H H 8.306 0.003 1 602 54 54 LEU HA H 3.671 0.010 1 603 54 54 LEU HB2 H 1.931 0.016 2 604 54 54 LEU HB3 H 0.741 0.008 2 605 54 54 LEU HG H 1.720 0.004 1 606 54 54 LEU HD1 H 0.378 0.003 2 607 54 54 LEU HD2 H 0.431 0.006 2 608 54 54 LEU C C 178.168 0.000 1 609 54 54 LEU CA C 58.223 0.130 1 610 54 54 LEU CB C 42.118 0.037 1 611 54 54 LEU CG C 26.772 0.006 1 612 54 54 LEU CD1 C 23.252 0.012 2 613 54 54 LEU CD2 C 26.576 0.011 2 614 54 54 LEU N N 118.698 0.043 1 615 55 55 VAL H H 7.500 0.003 1 616 55 55 VAL HA H 3.963 0.003 1 617 55 55 VAL HB H 1.997 0.005 1 618 55 55 VAL HG1 H 0.814 0.006 2 619 55 55 VAL HG2 H 0.792 0.012 2 620 55 55 VAL C C 178.870 0.000 1 621 55 55 VAL CA C 65.173 0.015 1 622 55 55 VAL CB C 31.412 0.110 1 623 55 55 VAL CG1 C 21.006 0.017 2 624 55 55 VAL CG2 C 22.116 0.045 2 625 55 55 VAL N N 118.897 0.022 1 626 56 56 GLN H H 8.083 0.005 1 627 56 56 GLN HA H 3.815 0.007 1 628 56 56 GLN HB2 H 1.712 0.005 2 629 56 56 GLN HB3 H 1.848 0.006 2 630 56 56 GLN HG2 H 2.118 0.002 2 631 56 56 GLN HG3 H 2.218 0.004 2 632 56 56 GLN HE21 H 6.853 0.001 1 633 56 56 GLN HE22 H 7.408 0.002 1 634 56 56 GLN C C 177.476 0.000 1 635 56 56 GLN CA C 59.118 0.035 1 636 56 56 GLN CB C 28.367 0.049 1 637 56 56 GLN CG C 33.687 0.015 1 638 56 56 GLN N N 123.077 0.064 1 639 56 56 GLN NE2 N 112.211 0.012 1 640 57 57 MET H H 7.869 0.003 1 641 57 57 MET HA H 3.967 0.004 1 642 57 57 MET HB2 H 1.689 0.005 2 643 57 57 MET HB3 H 2.154 0.009 2 644 57 57 MET HG2 H 1.991 0.003 2 645 57 57 MET HG3 H 2.147 0.003 2 646 57 57 MET HE H 1.987 0.000 1 647 57 57 MET C C 176.279 0.000 1 648 57 57 MET CA C 57.004 0.032 1 649 57 57 MET CB C 35.088 0.049 1 650 57 57 MET CG C 31.478 0.057 1 651 57 57 MET CE C 16.705 0.000 1 652 57 57 MET N N 114.311 0.018 1 653 58 58 GLY H H 7.927 0.005 1 654 58 58 GLY HA2 H 4.086 0.008 2 655 58 58 GLY HA3 H 3.908 0.003 2 656 58 58 GLY C C 175.201 0.000 1 657 58 58 GLY CA C 45.374 0.026 1 658 58 58 GLY N N 107.249 0.068 1 659 59 59 LEU H H 7.669 0.003 1 660 59 59 LEU HA H 4.201 0.003 1 661 59 59 LEU HB2 H 1.367 0.000 2 662 59 59 LEU HB3 H 1.251 0.000 2 663 59 59 LEU HG H 1.463 0.001 1 664 59 59 LEU HD1 H 0.925 0.004 2 665 59 59 LEU HD2 H 0.823 0.003 2 666 59 59 LEU C C 175.351 0.000 1 667 59 59 LEU CA C 55.502 0.015 1 668 59 59 LEU CB C 42.065 0.022 1 669 59 59 LEU CG C 27.359 0.000 1 670 59 59 LEU CD1 C 23.116 0.022 2 671 59 59 LEU CD2 C 25.815 0.040 2 672 59 59 LEU N N 118.971 0.047 1 673 60 60 ALA H H 7.069 0.003 1 674 60 60 ALA HA H 4.524 0.005 1 675 60 60 ALA HB H 1.231 0.003 1 676 60 60 ALA C C 175.779 0.000 1 677 60 60 ALA CA C 50.166 0.016 1 678 60 60 ALA CB C 22.536 0.058 1 679 60 60 ALA N N 118.293 0.022 1 680 61 61 ASP H H 8.647 0.005 1 681 61 61 ASP HA H 4.542 0.004 1 682 61 61 ASP HB2 H 2.704 0.003 1 683 61 61 ASP HB3 H 2.704 0.003 1 684 61 61 ASP C C 176.310 0.000 1 685 61 61 ASP CA C 56.083 0.023 1 686 61 61 ASP CB C 42.481 0.030 1 687 61 61 ASP N N 119.428 0.024 1 688 62 62 SER H H 7.867 0.003 1 689 62 62 SER HA H 4.582 0.004 1 690 62 62 SER HB2 H 3.761 0.003 2 691 62 62 SER HB3 H 3.996 0.004 2 692 62 62 SER C C 175.154 0.000 1 693 62 62 SER CA C 57.517 0.013 1 694 62 62 SER CB C 65.005 0.034 1 695 62 62 SER N N 111.158 0.019 1 696 63 63 VAL H H 8.669 0.004 1 697 63 63 VAL HA H 3.951 0.005 1 698 63 63 VAL HB H 2.211 0.004 1 699 63 63 VAL HG1 H 0.957 0.008 2 700 63 63 VAL HG2 H 0.943 0.004 2 701 63 63 VAL C C 177.266 0.000 1 702 63 63 VAL CA C 64.492 0.045 1 703 63 63 VAL CB C 31.639 0.029 1 704 63 63 VAL CG1 C 19.989 0.006 2 705 63 63 VAL CG2 C 21.233 0.004 2 706 63 63 VAL N N 119.646 0.072 1 707 64 64 LYS H H 8.291 0.003 1 708 64 64 LYS HA H 4.103 0.005 1 709 64 64 LYS HB2 H 1.737 0.003 2 710 64 64 LYS HB3 H 1.823 0.002 2 711 64 64 LYS HG2 H 1.415 0.001 2 712 64 64 LYS HG3 H 1.457 0.000 2 713 64 64 LYS HD2 H 1.668 0.008 1 714 64 64 LYS HD3 H 1.668 0.008 1 715 64 64 LYS HE2 H 2.981 0.002 1 716 64 64 LYS HE3 H 2.981 0.002 1 717 64 64 LYS C C 177.223 0.000 1 718 64 64 LYS CA C 58.231 0.021 1 719 64 64 LYS CB C 32.106 0.064 1 720 64 64 LYS CG C 25.109 0.019 1 721 64 64 LYS CD C 29.178 0.067 1 722 64 64 LYS CE C 42.013 0.031 1 723 64 64 LYS N N 120.746 0.042 1 724 65 65 ASP H H 7.702 0.003 1 725 65 65 ASP HA H 4.407 0.002 1 726 65 65 ASP HB2 H 2.420 0.018 2 727 65 65 ASP HB3 H 2.481 0.000 2 728 65 65 ASP C C 176.117 0.000 1 729 65 65 ASP CA C 56.035 0.014 1 730 65 65 ASP CB C 40.440 0.025 1 731 65 65 ASP N N 118.643 0.021 1 732 66 66 PHE H H 7.519 0.003 1 733 66 66 PHE HA H 4.578 0.002 1 734 66 66 PHE HB2 H 2.895 0.005 2 735 66 66 PHE HB3 H 3.367 0.003 2 736 66 66 PHE HD1 H 7.290 0.003 1 737 66 66 PHE HD2 H 7.290 0.003 1 738 66 66 PHE HE1 H 7.088 0.004 1 739 66 66 PHE HE2 H 7.088 0.004 1 740 66 66 PHE HZ H 6.930 0.005 1 741 66 66 PHE C C 175.715 0.000 1 742 66 66 PHE CA C 58.037 0.018 1 743 66 66 PHE CB C 39.339 0.055 1 744 66 66 PHE CD1 C 132.337 0.040 1 745 66 66 PHE CD2 C 132.337 0.040 1 746 66 66 PHE CE1 C 130.634 0.011 1 747 66 66 PHE CE2 C 130.634 0.011 1 748 66 66 PHE CZ C 129.105 0.013 1 749 66 66 PHE N N 116.900 0.022 1 750 67 67 GLN H H 7.804 0.003 1 751 67 67 GLN HA H 4.399 0.002 1 752 67 67 GLN HB2 H 2.055 0.002 2 753 67 67 GLN HB3 H 2.171 0.003 2 754 67 67 GLN HG2 H 2.415 0.015 1 755 67 67 GLN HG3 H 2.415 0.015 1 756 67 67 GLN HE21 H 7.577 0.001 1 757 67 67 GLN HE22 H 6.954 0.001 1 758 67 67 GLN C C 175.899 0.000 1 759 67 67 GLN CA C 55.839 0.026 1 760 67 67 GLN CB C 29.472 0.021 1 761 67 67 GLN CG C 33.929 0.009 1 762 67 67 GLN N N 120.029 0.019 1 763 67 67 GLN NE2 N 111.990 0.014 1 764 68 68 ARG H H 8.362 0.004 1 765 68 68 ARG HA H 4.340 0.000 1 766 68 68 ARG HB2 H 1.851 0.000 1 767 68 68 ARG HB3 H 1.851 0.000 1 768 68 68 ARG HG2 H 1.663 0.000 1 769 68 68 ARG HG3 H 1.663 0.000 1 770 68 68 ARG HD2 H 3.218 0.005 1 771 68 68 ARG HD3 H 3.218 0.005 1 772 68 68 ARG CA C 56.472 0.000 1 773 68 68 ARG CB C 30.674 0.000 1 774 68 68 ARG N N 122.437 0.032 1 775 69 69 LYS H H 8.102 0.003 1 776 69 69 LYS HA H 4.426 0.000 1 777 69 69 LYS HB2 H 1.833 0.000 1 778 69 69 LYS HB3 H 1.833 0.000 1 779 69 69 LYS HG2 H 1.497 0.000 1 780 69 69 LYS HG3 H 1.497 0.000 1 781 69 69 LYS C C 176.675 0.000 1 782 69 69 LYS CA C 56.325 0.000 1 783 69 69 LYS CB C 33.320 0.000 1 784 69 69 LYS CG C 24.782 0.000 1 785 69 69 LYS CD C 29.140 0.000 1 786 69 69 LYS CE C 42.114 0.000 1 787 69 69 LYS N N 120.563 0.010 1 788 70 70 GLY H H 8.548 0.003 1 789 70 70 GLY HA2 H 4.017 0.003 1 790 70 70 GLY HA3 H 4.017 0.003 1 791 70 70 GLY C C 174.774 0.000 1 792 70 70 GLY CA C 45.309 0.017 1 793 70 70 GLY N N 110.193 0.017 1 794 71 71 THR H H 8.099 0.002 1 795 71 71 THR HA H 4.317 0.003 1 796 71 71 THR HB H 4.170 0.004 1 797 71 71 THR HG2 H 1.159 0.011 1 798 71 71 THR C C 174.858 0.000 1 799 71 71 THR CA C 61.892 0.004 1 800 71 71 THR CB C 69.873 0.016 1 801 71 71 THR CG2 C 21.533 0.045 1 802 71 71 THR N N 113.575 0.011 1 803 72 72 HIS H H 8.471 0.004 1 804 72 72 HIS HA H 4.674 0.003 1 805 72 72 HIS HB2 H 3.055 0.000 2 806 72 72 HIS HB3 H 3.138 0.000 2 807 72 72 HIS HD2 H 7.004 0.004 1 808 72 72 HIS HE1 H 7.989 0.004 1 809 72 72 HIS C C 175.174 0.000 1 810 72 72 HIS CA C 56.001 0.021 1 811 72 72 HIS CB C 30.573 0.032 1 812 72 72 HIS CD2 C 119.593 0.123 1 813 72 72 HIS CE1 C 137.848 0.074 1 814 72 72 HIS N N 122.090 0.027 1 815 73 73 ILE H H 8.167 0.003 1 816 73 73 ILE HA H 4.139 0.002 1 817 73 73 ILE HB H 1.771 0.004 1 818 73 73 ILE HG12 H 1.131 0.006 2 819 73 73 ILE HG13 H 1.383 0.003 2 820 73 73 ILE HG2 H 0.821 0.011 1 821 73 73 ILE HD1 H 0.808 0.003 1 822 73 73 ILE C C 175.812 0.000 1 823 73 73 ILE CA C 60.902 0.012 1 824 73 73 ILE CB C 38.626 0.033 1 825 73 73 ILE CG1 C 27.223 0.019 1 826 73 73 ILE CG2 C 17.346 0.023 1 827 73 73 ILE CD1 C 12.661 0.012 1 828 73 73 ILE N N 123.127 0.020 1 829 74 74 VAL H H 8.400 0.006 1 830 74 74 VAL HA H 4.093 0.004 1 831 74 74 VAL HB H 2.025 0.004 1 832 74 74 VAL HG1 H 0.871 0.007 2 833 74 74 VAL HG2 H 0.911 0.004 2 834 74 74 VAL C C 175.756 0.000 1 835 74 74 VAL CA C 62.069 0.042 1 836 74 74 VAL CB C 32.970 0.056 1 837 74 74 VAL CG1 C 21.301 0.024 2 838 74 74 VAL CG2 C 20.715 0.009 2 839 74 74 VAL N N 125.348 0.052 1 840 75 75 LEU H H 8.394 0.003 1 841 75 75 LEU HA H 4.458 0.010 1 842 75 75 LEU HB2 H 1.559 0.000 2 843 75 75 LEU HB3 H 1.653 0.023 2 844 75 75 LEU HG H 1.613 0.042 1 845 75 75 LEU HD1 H 0.884 0.001 2 846 75 75 LEU HD2 H 0.933 0.005 2 847 75 75 LEU C C 176.600 0.000 1 848 75 75 LEU CA C 55.228 0.023 1 849 75 75 LEU CB C 42.916 0.122 1 850 75 75 LEU CG C 26.846 0.142 1 851 75 75 LEU CD1 C 23.585 0.001 2 852 75 75 LEU CD2 C 24.839 0.007 2 853 75 75 LEU N N 126.893 0.033 1 854 76 76 TRP H H 8.660 0.005 1 855 76 76 TRP HA H 4.936 0.006 1 856 76 76 TRP HB2 H 3.125 0.046 2 857 76 76 TRP HB3 H 3.062 0.011 2 858 76 76 TRP HD1 H 7.360 0.005 1 859 76 76 TRP HE1 H 10.466 0.004 1 860 76 76 TRP HE3 H 7.370 0.005 1 861 76 76 TRP HZ2 H 7.107 0.004 1 862 76 76 TRP HZ3 H 7.045 0.014 1 863 76 76 TRP HH2 H 6.890 0.006 1 864 76 76 TRP C C 176.335 0.000 1 865 76 76 TRP CA C 56.313 0.053 1 866 76 76 TRP CB C 30.517 0.032 1 867 76 76 TRP CD1 C 127.592 0.031 1 868 76 76 TRP CE3 C 119.718 0.035 1 869 76 76 TRP CZ2 C 113.398 0.040 1 870 76 76 TRP CZ3 C 122.046 0.054 1 871 76 76 TRP CH2 C 123.648 0.023 1 872 76 76 TRP N N 131.162 0.019 1 873 76 76 TRP NE1 N 131.160 0.008 1 874 77 77 THR H H 8.659 0.003 1 875 77 77 THR HA H 4.660 0.000 1 876 77 77 THR HB H 4.723 0.009 1 877 77 77 THR HG2 H 1.214 0.003 1 878 77 77 THR C C 176.059 0.000 1 879 77 77 THR CA C 60.069 0.005 1 880 77 77 THR CB C 71.115 0.149 1 881 77 77 THR CG2 C 21.684 0.000 1 882 77 77 THR N N 114.815 0.023 1 883 78 78 GLY H H 9.101 0.007 1 884 78 78 GLY HA2 H 4.010 0.000 1 885 78 78 GLY HA3 H 4.010 0.000 1 886 78 78 GLY C C 176.830 0.000 1 887 78 78 GLY CA C 47.941 0.037 1 888 78 78 GLY N N 109.910 0.017 1 889 79 79 ASP H H 8.555 0.003 1 890 79 79 ASP HA H 4.537 0.003 1 891 79 79 ASP HB2 H 2.581 0.003 2 892 79 79 ASP HB3 H 2.703 0.000 2 893 79 79 ASP C C 178.428 0.000 1 894 79 79 ASP CA C 57.399 0.018 1 895 79 79 ASP CB C 40.413 0.099 1 896 79 79 ASP N N 120.345 0.032 1 897 80 80 GLN H H 7.894 0.006 1 898 80 80 GLN HA H 4.002 0.000 1 899 80 80 GLN HB2 H 2.409 0.000 2 900 80 80 GLN HB3 H 2.560 0.000 2 901 80 80 GLN HG2 H 2.698 0.000 2 902 80 80 GLN HG3 H 2.783 0.000 2 903 80 80 GLN HE21 H 7.468 0.004 1 904 80 80 GLN HE22 H 6.605 0.006 1 905 80 80 GLN C C 179.027 0.000 1 906 80 80 GLN CA C 58.594 0.120 1 907 80 80 GLN CB C 28.229 0.000 1 908 80 80 GLN N N 120.860 0.029 1 909 80 80 GLN NE2 N 109.499 0.005 1 910 81 81 GLU H H 8.656 0.004 1 911 81 81 GLU HA H 3.934 0.007 1 912 81 81 GLU HB2 H 1.774 0.000 2 913 81 81 GLU HB3 H 1.943 0.000 2 914 81 81 GLU HG2 H 2.499 0.000 2 915 81 81 GLU HG3 H 2.838 0.000 2 916 81 81 GLU C C 177.660 0.000 1 917 81 81 GLU CA C 60.643 0.019 1 918 81 81 GLU CB C 30.328 0.000 1 919 81 81 GLU N N 122.351 0.095 1 920 82 82 LEU H H 8.156 0.003 1 921 82 82 LEU HA H 4.213 0.003 1 922 82 82 LEU HB2 H 1.916 0.000 2 923 82 82 LEU HB3 H 1.695 0.004 2 924 82 82 LEU HG H 1.809 0.000 1 925 82 82 LEU HD1 H 0.942 0.001 2 926 82 82 LEU HD2 H 0.978 0.000 2 927 82 82 LEU C C 178.304 0.000 1 928 82 82 LEU CA C 58.040 0.039 1 929 82 82 LEU CB C 41.685 0.056 1 930 82 82 LEU CG C 26.993 0.000 1 931 82 82 LEU CD1 C 23.549 0.103 2 932 82 82 LEU CD2 C 24.715 0.020 2 933 82 82 LEU N N 120.614 0.042 1 934 83 83 GLU H H 8.104 0.002 1 935 83 83 GLU HA H 4.021 0.003 1 936 83 83 GLU HB2 H 2.385 0.000 2 937 83 83 GLU HB3 H 2.227 0.000 2 938 83 83 GLU HG2 H 2.367 0.002 2 939 83 83 GLU HG3 H 2.459 0.007 2 940 83 83 GLU C C 177.072 0.000 1 941 83 83 GLU CA C 59.398 0.053 1 942 83 83 GLU CB C 30.203 0.066 1 943 83 83 GLU CG C 36.009 0.023 1 944 83 83 GLU N N 120.568 0.027 1 945 84 84 LEU H H 8.030 0.002 1 946 84 84 LEU HA H 4.133 0.006 1 947 84 84 LEU HB2 H 2.035 0.005 2 948 84 84 LEU HB3 H 1.785 0.006 2 949 84 84 LEU HG H 1.464 0.008 1 950 84 84 LEU HD1 H 0.603 0.003 2 951 84 84 LEU HD2 H 1.077 0.006 2 952 84 84 LEU C C 177.272 0.000 1 953 84 84 LEU CA C 58.425 0.022 1 954 84 84 LEU CB C 41.541 0.106 1 955 84 84 LEU CG C 27.055 0.153 1 956 84 84 LEU CD1 C 26.260 0.015 2 957 84 84 LEU CD2 C 24.664 0.009 2 958 84 84 LEU N N 119.032 0.024 1 959 85 85 GLN H H 8.134 0.003 1 960 85 85 GLN HA H 3.846 0.000 1 961 85 85 GLN HB2 H 2.224 0.000 2 962 85 85 GLN HB3 H 2.272 0.000 2 963 85 85 GLN HG2 H 2.486 0.004 2 964 85 85 GLN HG3 H 2.310 0.003 2 965 85 85 GLN HE21 H 6.848 0.002 1 966 85 85 GLN HE22 H 7.239 0.005 1 967 85 85 GLN C C 177.248 0.000 1 968 85 85 GLN CA C 59.923 0.025 1 969 85 85 GLN CB C 28.401 0.103 1 970 85 85 GLN CG C 34.220 0.060 1 971 85 85 GLN N N 117.205 0.048 1 972 85 85 GLN NE2 N 110.221 0.017 1 973 86 86 ARG H H 8.381 0.005 1 974 86 86 ARG HA H 4.136 0.004 1 975 86 86 ARG HB2 H 2.012 0.010 1 976 86 86 ARG HB3 H 2.012 0.010 1 977 86 86 ARG HG2 H 1.799 0.006 2 978 86 86 ARG HG3 H 1.660 0.009 2 979 86 86 ARG HD2 H 3.235 0.017 2 980 86 86 ARG HD3 H 3.222 0.008 2 981 86 86 ARG C C 178.566 0.000 1 982 86 86 ARG CA C 59.599 0.043 1 983 86 86 ARG CB C 29.970 0.083 1 984 86 86 ARG CG C 27.487 0.005 1 985 86 86 ARG CD C 43.444 0.001 1 986 86 86 ARG N N 119.735 0.035 1 987 87 87 LEU H H 8.682 0.004 1 988 87 87 LEU HA H 4.249 0.002 1 989 87 87 LEU HB2 H 2.210 0.003 2 990 87 87 LEU HB3 H 1.505 0.006 2 991 87 87 LEU HG H 2.138 0.005 1 992 87 87 LEU HD1 H 1.097 0.005 2 993 87 87 LEU HD2 H 1.028 0.003 2 994 87 87 LEU C C 177.669 0.000 1 995 87 87 LEU CA C 57.576 0.068 1 996 87 87 LEU CB C 43.878 0.123 1 997 87 87 LEU CG C 27.109 0.004 1 998 87 87 LEU CD1 C 23.977 0.024 2 999 87 87 LEU CD2 C 27.111 0.004 2 1000 87 87 LEU N N 120.490 0.030 1 1001 88 88 PHE H H 8.901 0.004 1 1002 88 88 PHE HA H 3.941 0.006 1 1003 88 88 PHE HB2 H 2.951 0.001 2 1004 88 88 PHE HB3 H 3.198 0.010 2 1005 88 88 PHE HD1 H 7.041 0.003 1 1006 88 88 PHE HD2 H 7.041 0.003 1 1007 88 88 PHE HE1 H 7.197 0.003 1 1008 88 88 PHE HE2 H 7.197 0.003 1 1009 88 88 PHE HZ H 7.093 0.000 1 1010 88 88 PHE C C 176.156 0.000 1 1011 88 88 PHE CA C 62.858 0.046 1 1012 88 88 PHE CB C 39.263 0.037 1 1013 88 88 PHE CD1 C 131.793 0.004 1 1014 88 88 PHE CD2 C 131.793 0.004 1 1015 88 88 PHE CE1 C 130.949 0.029 1 1016 88 88 PHE CE2 C 130.949 0.029 1 1017 88 88 PHE CZ C 131.591 0.000 1 1018 88 88 PHE N N 119.859 0.049 1 1019 89 89 GLU H H 8.191 0.004 1 1020 89 89 GLU HA H 3.748 0.008 1 1021 89 89 GLU HB2 H 2.062 0.016 2 1022 89 89 GLU HB3 H 2.201 0.016 2 1023 89 89 GLU HG2 H 2.398 0.014 2 1024 89 89 GLU HG3 H 2.517 0.003 2 1025 89 89 GLU C C 177.913 0.000 1 1026 89 89 GLU CA C 59.306 0.017 1 1027 89 89 GLU CB C 29.080 0.133 1 1028 89 89 GLU CG C 36.272 0.017 1 1029 89 89 GLU N N 116.333 0.028 1 1030 90 90 GLU H H 7.919 0.008 1 1031 90 90 GLU HA H 3.748 0.014 1 1032 90 90 GLU HB2 H 1.469 0.009 2 1033 90 90 GLU HB3 H 1.769 0.000 2 1034 90 90 GLU HG2 H 1.024 0.003 2 1035 90 90 GLU HG3 H 1.687 0.002 2 1036 90 90 GLU C C 177.789 0.000 1 1037 90 90 GLU CA C 58.908 0.035 1 1038 90 90 GLU CB C 29.334 0.217 1 1039 90 90 GLU CG C 34.846 0.043 1 1040 90 90 GLU N N 118.264 0.043 1 1041 91 91 PHE H H 7.749 0.005 1 1042 91 91 PHE HA H 4.810 0.008 1 1043 91 91 PHE HB2 H 2.676 0.005 2 1044 91 91 PHE HB3 H 3.361 0.012 2 1045 91 91 PHE HD1 H 7.087 0.000 1 1046 91 91 PHE HD2 H 7.087 0.000 1 1047 91 91 PHE HE1 H 7.298 0.000 1 1048 91 91 PHE HE2 H 7.298 0.000 1 1049 91 91 PHE HZ H 7.095 0.000 1 1050 91 91 PHE C C 176.841 0.000 1 1051 91 91 PHE CA C 58.431 0.051 1 1052 91 91 PHE CB C 39.721 0.119 1 1053 91 91 PHE CD1 C 131.061 0.000 1 1054 91 91 PHE CD2 C 131.061 0.000 1 1055 91 91 PHE CE1 C 131.267 0.000 1 1056 91 91 PHE CE2 C 131.267 0.000 1 1057 91 91 PHE CZ C 131.413 0.000 1 1058 91 91 PHE N N 113.253 0.026 1 1059 92 92 ARG H H 7.847 0.005 1 1060 92 92 ARG HA H 3.590 0.008 1 1061 92 92 ARG HB2 H 1.092 0.008 2 1062 92 92 ARG HB3 H 1.521 0.007 2 1063 92 92 ARG HG2 H 1.265 0.011 2 1064 92 92 ARG HG3 H 1.514 0.003 2 1065 92 92 ARG HD2 H 2.909 0.005 2 1066 92 92 ARG HD3 H 3.028 0.005 2 1067 92 92 ARG HE H 7.323 0.002 1 1068 92 92 ARG C C 175.985 0.000 1 1069 92 92 ARG CA C 59.634 0.038 1 1070 92 92 ARG CB C 29.048 0.077 1 1071 92 92 ARG CG C 25.150 0.034 1 1072 92 92 ARG CD C 43.944 0.028 1 1073 92 92 ARG N N 123.041 0.023 1 1074 92 92 ARG NE N 85.061 0.010 1 1075 93 93 ASP H H 8.381 0.004 1 1076 93 93 ASP HA H 4.930 0.005 1 1077 93 93 ASP HB2 H 2.847 0.009 2 1078 93 93 ASP HB3 H 2.474 0.003 2 1079 93 93 ASP C C 175.975 0.000 1 1080 93 93 ASP CA C 54.025 0.072 1 1081 93 93 ASP CB C 40.705 0.024 1 1082 93 93 ASP N N 117.849 0.014 1 1083 94 94 SER H H 7.830 0.003 1 1084 94 94 SER HA H 4.529 0.000 1 1085 94 94 SER HB2 H 4.005 0.000 2 1086 94 94 SER HB3 H 4.176 0.000 2 1087 94 94 SER C C 174.579 0.000 1 1088 94 94 SER CA C 58.571 0.012 1 1089 94 94 SER CB C 65.205 0.020 1 1090 94 94 SER N N 116.033 0.011 1 1091 95 95 ASP H H 8.712 0.002 1 1092 95 95 ASP HA H 4.534 0.002 1 1093 95 95 ASP HB2 H 2.777 0.005 1 1094 95 95 ASP HB3 H 2.777 0.005 1 1095 95 95 ASP C C 176.061 0.000 1 1096 95 95 ASP CA C 55.394 0.053 1 1097 95 95 ASP CB C 40.757 0.069 1 1098 95 95 ASP N N 119.351 0.012 1 1099 96 96 ASP H H 7.877 0.003 1 1100 96 96 ASP HA H 4.787 0.000 1 1101 96 96 ASP HB2 H 2.543 0.018 2 1102 96 96 ASP HB3 H 2.575 0.014 2 1103 96 96 ASP C C 175.336 0.000 1 1104 96 96 ASP CA C 53.107 0.079 1 1105 96 96 ASP CB C 39.803 0.089 1 1106 96 96 ASP N N 117.640 0.028 1 1107 97 97 VAL H H 8.638 0.003 1 1108 97 97 VAL HA H 3.664 0.005 1 1109 97 97 VAL HB H 2.196 0.003 1 1110 97 97 VAL HG1 H 0.994 0.005 2 1111 97 97 VAL HG2 H 1.044 0.006 2 1112 97 97 VAL C C 176.556 0.000 1 1113 97 97 VAL CA C 66.419 0.061 1 1114 97 97 VAL CB C 31.408 0.047 1 1115 97 97 VAL CG1 C 22.416 0.019 2 1116 97 97 VAL CG2 C 20.222 0.021 2 1117 97 97 VAL N N 125.346 0.015 1 1118 98 98 LEU H H 8.581 0.005 1 1119 98 98 LEU HA H 3.986 0.008 1 1120 98 98 LEU HB2 H 1.433 0.008 2 1121 98 98 LEU HB3 H 1.822 0.006 2 1122 98 98 LEU HG H 1.708 0.000 1 1123 98 98 LEU HD1 H 0.849 0.002 2 1124 98 98 LEU HD2 H 0.889 0.003 2 1125 98 98 LEU C C 177.877 0.000 1 1126 98 98 LEU CA C 57.534 0.100 1 1127 98 98 LEU CB C 41.519 0.042 1 1128 98 98 LEU CG C 27.223 0.000 1 1129 98 98 LEU CD1 C 24.236 0.000 2 1130 98 98 LEU CD2 C 25.051 0.001 2 1131 98 98 LEU N N 119.177 0.076 1 1132 99 99 GLY H H 7.844 0.004 1 1133 99 99 GLY HA2 H 3.824 0.001 2 1134 99 99 GLY HA3 H 3.604 0.007 2 1135 99 99 GLY C C 176.841 0.000 1 1136 99 99 GLY CA C 47.581 0.050 1 1137 99 99 GLY N N 107.745 0.047 1 1138 100 100 HIS H H 7.751 0.003 1 1139 100 100 HIS HA H 3.945 0.013 1 1140 100 100 HIS HB2 H 0.989 0.011 2 1141 100 100 HIS HB3 H 2.292 0.002 2 1142 100 100 HIS HD2 H 7.084 0.000 1 1143 100 100 HIS HE1 H 7.975 0.000 1 1144 100 100 HIS C C 177.871 0.000 1 1145 100 100 HIS CA C 59.917 0.061 1 1146 100 100 HIS CB C 28.534 0.074 1 1147 100 100 HIS CD2 C 120.843 0.000 1 1148 100 100 HIS CE1 C 138.212 0.000 1 1149 100 100 HIS N N 119.306 0.036 1 1150 101 101 ILE H H 8.308 0.007 1 1151 101 101 ILE HA H 3.630 0.014 1 1152 101 101 ILE HB H 2.043 0.000 1 1153 101 101 ILE HG2 H 0.987 0.002 1 1154 101 101 ILE HD1 H 1.016 0.010 1 1155 101 101 ILE C C 177.056 0.000 1 1156 101 101 ILE CA C 67.205 0.042 1 1157 101 101 ILE CB C 38.414 0.076 1 1158 101 101 ILE CG2 C 17.856 0.014 1 1159 101 101 ILE CD1 C 15.270 0.158 1 1160 101 101 ILE N N 120.781 0.050 1 1161 102 102 MET H H 8.597 0.004 1 1162 102 102 MET HA H 4.049 0.000 1 1163 102 102 MET HB2 H 2.114 0.000 2 1164 102 102 MET HB3 H 2.178 0.000 2 1165 102 102 MET HG2 H 2.581 0.000 2 1166 102 102 MET HG3 H 2.738 0.000 2 1167 102 102 MET HE H 2.159 0.000 1 1168 102 102 MET C C 177.481 0.000 1 1169 102 102 MET CA C 58.413 0.119 1 1170 102 102 MET CB C 32.092 0.085 1 1171 102 102 MET CG C 32.457 0.003 1 1172 102 102 MET CE C 16.266 0.000 1 1173 102 102 MET N N 116.345 0.031 1 1174 103 103 LYS H H 7.471 0.003 1 1175 103 103 LYS HA H 4.150 0.007 1 1176 103 103 LYS HB2 H 1.806 0.003 1 1177 103 103 LYS HB3 H 1.806 0.003 1 1178 103 103 LYS HG2 H 1.447 0.008 1 1179 103 103 LYS HG3 H 1.447 0.008 1 1180 103 103 LYS HD2 H 1.576 0.004 2 1181 103 103 LYS HD3 H 1.582 0.010 2 1182 103 103 LYS HE2 H 2.884 0.003 1 1183 103 103 LYS HE3 H 2.884 0.003 1 1184 103 103 LYS C C 176.669 0.000 1 1185 103 103 LYS CA C 58.103 0.061 1 1186 103 103 LYS CB C 33.237 0.025 1 1187 103 103 LYS CG C 24.959 0.004 1 1188 103 103 LYS CD C 29.134 0.023 1 1189 103 103 LYS CE C 42.025 0.006 1 1190 103 103 LYS N N 115.835 0.024 1 1191 104 104 ASN H H 7.371 0.004 1 1192 104 104 ASN HA H 4.821 0.001 1 1193 104 104 ASN HB2 H 2.892 0.001 2 1194 104 104 ASN HB3 H 2.616 0.005 2 1195 104 104 ASN C C 175.120 0.000 1 1196 104 104 ASN CA C 54.537 0.091 1 1197 104 104 ASN CB C 42.949 0.056 1 1198 104 104 ASN N N 114.752 0.033 1 1199 105 105 ILE H H 8.079 0.003 1 1200 105 105 ILE HA H 4.217 0.007 1 1201 105 105 ILE HB H 1.955 0.003 1 1202 105 105 ILE HG12 H 1.401 0.009 2 1203 105 105 ILE HG13 H 1.573 0.003 2 1204 105 105 ILE HG2 H 1.032 0.004 1 1205 105 105 ILE HD1 H 1.046 0.004 1 1206 105 105 ILE C C 175.719 0.000 1 1207 105 105 ILE CA C 62.554 0.086 1 1208 105 105 ILE CB C 39.075 0.042 1 1209 105 105 ILE CG1 C 28.496 0.100 1 1210 105 105 ILE CG2 C 16.954 0.009 1 1211 105 105 ILE CD1 C 15.003 0.019 1 1212 105 105 ILE N N 122.203 0.024 1 1213 106 106 THR H H 9.162 0.005 1 1214 106 106 THR HA H 4.062 0.005 1 1215 106 106 THR HB H 4.366 0.006 1 1216 106 106 THR HG2 H 1.305 0.003 1 1217 106 106 THR C C 175.354 0.000 1 1218 106 106 THR CA C 65.482 0.064 1 1219 106 106 THR CB C 68.926 0.032 1 1220 106 106 THR CG2 C 21.553 0.019 1 1221 106 106 THR N N 120.464 0.043 1 1222 107 107 ALA H H 7.638 0.004 1 1223 107 107 ALA HA H 4.456 0.003 1 1224 107 107 ALA HB H 1.155 0.005 1 1225 107 107 ALA C C 175.855 0.000 1 1226 107 107 ALA CA C 50.884 0.021 1 1227 107 107 ALA CB C 18.747 0.045 1 1228 107 107 ALA N N 125.047 0.029 1 1229 108 108 LYS H H 8.192 0.004 1 1230 108 108 LYS HA H 4.084 0.007 1 1231 108 108 LYS HB2 H 1.734 0.000 1 1232 108 108 LYS HB3 H 1.734 0.000 1 1233 108 108 LYS HG2 H 1.400 0.000 2 1234 108 108 LYS HG3 H 1.460 0.000 2 1235 108 108 LYS HD2 H 1.603 0.000 1 1236 108 108 LYS HD3 H 1.603 0.000 1 1237 108 108 LYS HE2 H 2.975 0.014 2 1238 108 108 LYS HE3 H 2.999 0.010 2 1239 108 108 LYS C C 176.180 0.000 1 1240 108 108 LYS CA C 56.166 0.011 1 1241 108 108 LYS CB C 31.248 0.017 1 1242 108 108 LYS CG C 24.417 0.016 1 1243 108 108 LYS CD C 28.440 0.024 1 1244 108 108 LYS CE C 42.728 0.071 1 1245 108 108 LYS N N 120.765 0.017 1 1246 109 109 ARG H H 7.640 0.003 1 1247 109 109 ARG HA H 4.602 0.004 1 1248 109 109 ARG HB2 H 1.483 0.005 2 1249 109 109 ARG HB3 H 1.785 0.010 2 1250 109 109 ARG HG2 H 1.466 0.010 2 1251 109 109 ARG HG3 H 1.364 0.011 2 1252 109 109 ARG HD2 H 2.424 0.007 2 1253 109 109 ARG HD3 H 2.787 0.008 2 1254 109 109 ARG HE H 6.515 0.003 1 1255 109 109 ARG C C 175.295 0.000 1 1256 109 109 ARG CA C 53.579 0.101 1 1257 109 109 ARG CB C 34.735 0.056 1 1258 109 109 ARG CG C 27.254 0.082 1 1259 109 109 ARG CD C 43.544 0.054 1 1260 109 109 ARG N N 121.090 0.028 1 1261 109 109 ARG NE N 83.649 0.021 1 1262 110 110 SER H H 8.376 0.004 1 1263 110 110 SER HA H 4.446 0.000 1 1264 110 110 SER HB2 H 3.992 0.000 2 1265 110 110 SER HB3 H 4.290 0.000 2 1266 110 110 SER C C 175.183 0.000 1 1267 110 110 SER CA C 57.221 0.073 1 1268 110 110 SER CB C 64.773 0.001 1 1269 110 110 SER N N 115.921 0.021 1 1270 111 111 ARG H H 9.009 0.005 1 1271 111 111 ARG HA H 3.985 0.000 1 1272 111 111 ARG HB2 H 1.941 0.000 2 1273 111 111 ARG HB3 H 1.866 0.000 2 1274 111 111 ARG HG2 H 1.633 0.000 2 1275 111 111 ARG HG3 H 1.750 0.000 2 1276 111 111 ARG HD2 H 3.242 0.000 2 1277 111 111 ARG HD3 H 3.294 0.000 2 1278 111 111 ARG HE H 7.420 0.004 1 1279 111 111 ARG C C 177.441 0.000 1 1280 111 111 ARG CA C 60.551 0.048 1 1281 111 111 ARG CB C 30.765 0.038 1 1282 111 111 ARG CG C 28.741 0.007 1 1283 111 111 ARG CD C 43.240 0.000 1 1284 111 111 ARG N N 123.376 0.062 1 1285 111 111 ARG NE N 83.878 0.013 1 1286 112 112 ALA H H 8.529 0.003 1 1287 112 112 ALA HA H 4.066 0.000 1 1288 112 112 ALA HB H 1.444 0.000 1 1289 112 112 ALA C C 178.686 0.000 1 1290 112 112 ALA CA C 55.292 0.017 1 1291 112 112 ALA CB C 18.519 0.027 1 1292 112 112 ALA N N 118.491 0.025 1 1293 113 113 ARG H H 7.553 0.003 1 1294 113 113 ARG HA H 4.331 0.002 1 1295 113 113 ARG HB2 H 2.212 0.000 1 1296 113 113 ARG HB3 H 2.212 0.000 1 1297 113 113 ARG HG2 H 1.916 0.000 1 1298 113 113 ARG HG3 H 1.916 0.000 1 1299 113 113 ARG HD2 H 3.382 0.002 2 1300 113 113 ARG HD3 H 3.227 0.000 2 1301 113 113 ARG C C 179.101 0.000 1 1302 113 113 ARG CA C 58.284 0.025 1 1303 113 113 ARG CB C 30.521 0.003 1 1304 113 113 ARG CG C 27.364 0.002 1 1305 113 113 ARG CD C 43.240 0.038 1 1306 113 113 ARG N N 115.181 0.029 1 1307 114 114 ILE H H 8.101 0.003 1 1308 114 114 ILE HA H 3.869 0.005 1 1309 114 114 ILE HB H 2.257 0.006 1 1310 114 114 ILE HG12 H 1.238 0.006 2 1311 114 114 ILE HG13 H 1.847 0.004 2 1312 114 114 ILE HG2 H 0.947 0.003 1 1313 114 114 ILE HD1 H 0.949 0.004 1 1314 114 114 ILE C C 176.844 0.000 1 1315 114 114 ILE CA C 65.455 0.036 1 1316 114 114 ILE CB C 37.176 0.127 1 1317 114 114 ILE CG1 C 29.532 0.021 1 1318 114 114 ILE CG2 C 18.222 0.025 1 1319 114 114 ILE CD1 C 13.642 0.007 1 1320 114 114 ILE N N 122.340 0.045 1 1321 115 115 VAL H H 8.560 0.005 1 1322 115 115 VAL HA H 3.347 0.006 1 1323 115 115 VAL HB H 2.217 0.005 1 1324 115 115 VAL HG1 H 1.121 0.006 2 1325 115 115 VAL HG2 H 0.954 0.004 2 1326 115 115 VAL C C 176.939 0.000 1 1327 115 115 VAL CA C 67.983 0.067 1 1328 115 115 VAL CB C 31.550 0.040 1 1329 115 115 VAL CG1 C 24.452 0.009 2 1330 115 115 VAL CG2 C 21.621 0.015 2 1331 115 115 VAL N N 120.882 0.018 1 1332 116 116 ASP H H 8.114 0.003 1 1333 116 116 ASP HA H 4.290 0.004 1 1334 116 116 ASP HB2 H 2.654 0.004 2 1335 116 116 ASP HB3 H 2.803 0.003 2 1336 116 116 ASP C C 178.026 0.000 1 1337 116 116 ASP CA C 57.455 0.030 1 1338 116 116 ASP CB C 40.779 0.083 1 1339 116 116 ASP N N 116.649 0.027 1 1340 117 117 LYS H H 7.543 0.004 1 1341 117 117 LYS HA H 4.013 0.004 1 1342 117 117 LYS HB2 H 1.334 0.000 2 1343 117 117 LYS HB3 H 1.562 0.005 2 1344 117 117 LYS HG2 H -0.947 0.000 1 1345 117 117 LYS HG3 H -0.947 0.000 1 1346 117 117 LYS HD2 H 0.557 0.000 2 1347 117 117 LYS HD3 H 1.164 0.000 2 1348 117 117 LYS C C 177.027 0.000 1 1349 117 117 LYS CA C 56.633 0.084 1 1350 117 117 LYS CB C 31.279 0.141 1 1351 117 117 LYS CG C 23.340 0.000 1 1352 117 117 LYS CD C 27.538 0.013 1 1353 117 117 LYS N N 121.131 0.043 1 1354 118 118 LEU H H 8.403 0.006 1 1355 118 118 LEU HA H 3.655 0.002 1 1356 118 118 LEU HB2 H 1.538 0.000 2 1357 118 118 LEU HB3 H 2.024 0.000 2 1358 118 118 LEU HG H 1.885 0.005 1 1359 118 118 LEU HD1 H 0.500 0.004 2 1360 118 118 LEU HD2 H 0.755 0.005 2 1361 118 118 LEU C C 178.264 0.000 1 1362 118 118 LEU CA C 58.466 0.094 1 1363 118 118 LEU CB C 41.837 0.043 1 1364 118 118 LEU CG C 26.717 0.017 1 1365 118 118 LEU CD1 C 23.687 0.025 2 1366 118 118 LEU CD2 C 26.988 0.020 2 1367 118 118 LEU N N 120.091 0.102 1 1368 119 119 LEU H H 7.886 0.003 1 1369 119 119 LEU HA H 4.143 0.009 1 1370 119 119 LEU HB2 H 1.753 0.003 2 1371 119 119 LEU HB3 H 1.537 0.005 2 1372 119 119 LEU HG H 1.543 0.003 1 1373 119 119 LEU HD1 H 0.796 0.007 2 1374 119 119 LEU HD2 H 0.652 0.004 2 1375 119 119 LEU C C 179.375 0.000 1 1376 119 119 LEU CA C 57.499 0.035 1 1377 119 119 LEU CB C 41.897 0.069 1 1378 119 119 LEU CG C 27.246 0.021 1 1379 119 119 LEU CD1 C 25.866 0.015 2 1380 119 119 LEU CD2 C 23.944 0.011 2 1381 119 119 LEU N N 118.165 0.025 1 1382 120 120 ALA H H 8.157 0.005 1 1383 120 120 ALA HA H 4.056 0.003 1 1384 120 120 ALA HB H 1.446 0.004 1 1385 120 120 ALA C C 178.831 0.000 1 1386 120 120 ALA CA C 55.189 0.021 1 1387 120 120 ALA CB C 18.400 0.024 1 1388 120 120 ALA N N 125.051 0.069 1 1389 121 121 LEU H H 8.146 0.002 1 1390 121 121 LEU HA H 4.150 0.006 1 1391 121 121 LEU HB2 H 1.614 0.006 2 1392 121 121 LEU HB3 H 1.449 0.014 2 1393 121 121 LEU HG H 1.568 0.006 1 1394 121 121 LEU HD1 H 0.723 0.007 2 1395 121 121 LEU HD2 H 0.591 0.005 2 1396 121 121 LEU C C 176.932 0.000 1 1397 121 121 LEU CA C 55.067 0.055 1 1398 121 121 LEU CB C 43.178 0.073 1 1399 121 121 LEU CG C 26.438 0.003 1 1400 121 121 LEU CD1 C 21.936 0.009 2 1401 121 121 LEU CD2 C 26.431 0.018 2 1402 121 121 LEU N N 115.365 0.017 1 1403 122 122 GLY H H 7.836 0.003 1 1404 122 122 GLY HA2 H 3.994 0.001 2 1405 122 122 GLY HA3 H 3.781 0.000 2 1406 122 122 GLY C C 175.228 0.000 1 1407 122 122 GLY CA C 45.472 0.035 1 1408 122 122 GLY N N 107.267 0.019 1 1409 123 123 LEU H H 7.574 0.003 1 1410 123 123 LEU HA H 3.961 0.007 1 1411 123 123 LEU HB2 H 1.059 0.008 2 1412 123 123 LEU HB3 H 0.614 0.002 2 1413 123 123 LEU HG H 1.350 0.002 1 1414 123 123 LEU HD1 H 0.626 0.006 2 1415 123 123 LEU HD2 H 0.792 0.007 2 1416 123 123 LEU C C 176.184 0.000 1 1417 123 123 LEU CA C 56.144 0.022 1 1418 123 123 LEU CB C 40.753 0.090 1 1419 123 123 LEU CG C 26.936 0.065 1 1420 123 123 LEU CD1 C 25.832 0.000 2 1421 123 123 LEU CD2 C 22.145 0.000 2 1422 123 123 LEU N N 119.030 0.049 1 1423 124 124 VAL H H 6.798 0.003 1 1424 124 124 VAL HA H 4.268 0.008 1 1425 124 124 VAL HB H 1.888 0.003 1 1426 124 124 VAL HG1 H 0.803 0.003 2 1427 124 124 VAL HG2 H 0.511 0.005 2 1428 124 124 VAL C C 174.812 0.000 1 1429 124 124 VAL CA C 59.260 0.023 1 1430 124 124 VAL CB C 34.810 0.033 1 1431 124 124 VAL CG1 C 22.528 0.006 2 1432 124 124 VAL CG2 C 19.551 0.008 2 1433 124 124 VAL N N 109.209 0.030 1 1434 125 125 ALA H H 8.866 0.004 1 1435 125 125 ALA HA H 4.304 0.023 1 1436 125 125 ALA HB H 1.463 0.004 1 1437 125 125 ALA C C 177.029 0.000 1 1438 125 125 ALA CA C 53.299 0.042 1 1439 125 125 ALA CB C 20.183 0.045 1 1440 125 125 ALA N N 124.990 0.038 1 1441 126 126 GLU H H 7.632 0.004 1 1442 126 126 GLU HA H 4.561 0.001 1 1443 126 126 GLU HB2 H 1.954 0.000 2 1444 126 126 GLU HB3 H 2.221 0.000 2 1445 126 126 GLU HG2 H 2.296 0.000 2 1446 126 126 GLU HG3 H 2.204 0.000 2 1447 126 126 GLU C C 176.085 0.000 1 1448 126 126 GLU CA C 54.651 0.035 1 1449 126 126 GLU CB C 33.035 0.043 1 1450 126 126 GLU CG C 36.060 0.013 1 1451 126 126 GLU N N 114.485 0.026 1 1452 127 127 ARG H H 9.034 0.004 1 1453 127 127 ARG HA H 3.745 0.000 1 1454 127 127 ARG HB2 H 1.853 0.000 1 1455 127 127 ARG HB3 H 1.853 0.000 1 1456 127 127 ARG HG2 H 1.552 0.000 2 1457 127 127 ARG HG3 H 1.742 0.000 2 1458 127 127 ARG HD2 H 3.206 0.000 2 1459 127 127 ARG HD3 H 3.254 0.000 2 1460 127 127 ARG C C 177.136 0.000 1 1461 127 127 ARG CA C 59.957 0.029 1 1462 127 127 ARG CB C 30.476 0.000 1 1463 127 127 ARG CG C 28.817 0.006 1 1464 127 127 ARG CD C 43.441 0.000 1 1465 127 127 ARG N N 123.771 0.044 1 1466 128 128 ARG H H 8.614 0.003 1 1467 128 128 ARG HA H 4.048 0.000 1 1468 128 128 ARG HB2 H 1.853 0.000 1 1469 128 128 ARG HB3 H 1.853 0.000 1 1470 128 128 ARG HG2 H 1.641 0.000 1 1471 128 128 ARG HG3 H 1.641 0.000 1 1472 128 128 ARG HD2 H 3.201 0.000 1 1473 128 128 ARG HD3 H 3.201 0.000 1 1474 128 128 ARG C C 177.217 0.000 1 1475 128 128 ARG CA C 58.164 0.016 1 1476 128 128 ARG CB C 29.665 0.001 1 1477 128 128 ARG CG C 26.806 0.000 1 1478 128 128 ARG CD C 43.367 0.013 1 1479 128 128 ARG N N 115.712 0.021 1 1480 129 129 GLU H H 7.794 0.005 1 1481 129 129 GLU HA H 4.123 0.018 1 1482 129 129 GLU HB2 H 2.174 0.000 2 1483 129 129 GLU HB3 H 2.240 0.000 2 1484 129 129 GLU HG2 H 2.398 0.000 1 1485 129 129 GLU HG3 H 2.398 0.000 1 1486 129 129 GLU C C 177.167 0.000 1 1487 129 129 GLU CA C 58.170 0.023 1 1488 129 129 GLU CB C 30.237 0.096 1 1489 129 129 GLU CG C 37.272 0.076 1 1490 129 129 GLU N N 119.181 0.075 1 1491 130 130 LEU H H 7.765 0.004 1 1492 130 130 LEU HA H 4.299 0.000 1 1493 130 130 LEU HB2 H 1.411 0.000 2 1494 130 130 LEU HB3 H 1.680 0.000 2 1495 130 130 LEU HG H 1.642 0.000 1 1496 130 130 LEU HD1 H 0.972 0.000 2 1497 130 130 LEU HD2 H 0.928 0.000 2 1498 130 130 LEU C C 176.238 0.000 1 1499 130 130 LEU CA C 55.220 0.016 1 1500 130 130 LEU CB C 41.722 0.054 1 1501 130 130 LEU CG C 27.027 0.000 1 1502 130 130 LEU CD1 C 26.831 0.060 2 1503 130 130 LEU CD2 C 23.802 0.008 2 1504 130 130 LEU N N 116.968 0.028 1 1505 131 131 TYR H H 7.422 0.006 1 1506 131 131 TYR HA H 4.734 0.004 1 1507 131 131 TYR HB2 H 2.835 0.011 2 1508 131 131 TYR HB3 H 3.283 0.007 2 1509 131 131 TYR HD1 H 7.121 0.004 1 1510 131 131 TYR HD2 H 7.121 0.004 1 1511 131 131 TYR HE1 H 6.740 0.004 1 1512 131 131 TYR HE2 H 6.740 0.004 1 1513 131 131 TYR C C 175.768 0.000 1 1514 131 131 TYR CA C 56.901 0.096 1 1515 131 131 TYR CB C 38.704 0.026 1 1516 131 131 TYR CD1 C 132.934 0.043 1 1517 131 131 TYR CD2 C 132.934 0.043 1 1518 131 131 TYR CE1 C 117.949 0.056 1 1519 131 131 TYR CE2 C 117.949 0.056 1 1520 131 131 TYR N N 117.915 0.036 1 1521 132 132 LYS H H 7.874 0.002 1 1522 132 132 LYS HA H 4.377 0.010 1 1523 132 132 LYS HB2 H 1.862 0.000 2 1524 132 132 LYS HB3 H 1.849 0.004 1 1525 132 132 LYS HG2 H 1.483 0.035 1 1526 132 132 LYS HG3 H 1.483 0.035 1 1527 132 132 LYS HD2 H 1.732 0.000 1 1528 132 132 LYS HD3 H 1.732 0.000 1 1529 132 132 LYS HE2 H 3.004 0.035 1 1530 132 132 LYS HE3 H 3.004 0.035 1 1531 132 132 LYS C C 176.254 0.000 1 1532 132 132 LYS CA C 56.664 0.040 1 1533 132 132 LYS CB C 33.445 0.042 1 1534 132 132 LYS CG C 24.782 0.034 1 1535 132 132 LYS CD C 29.327 0.012 1 1536 132 132 LYS CE C 42.148 0.057 1 1537 132 132 LYS N N 121.556 0.052 1 1538 133 133 LYS H H 8.491 0.004 1 1539 133 133 LYS HA H 4.381 0.006 1 1540 133 133 LYS HB2 H 1.872 0.000 2 1541 133 133 LYS HB3 H 1.838 0.007 1 1542 133 133 LYS HG2 H 1.523 0.000 2 1543 133 133 LYS HG3 H 1.508 0.017 1 1544 133 133 LYS HD2 H 1.735 0.001 1 1545 133 133 LYS HD3 H 1.735 0.001 1 1546 133 133 LYS HE2 H 3.016 0.022 1 1547 133 133 LYS HE3 H 3.016 0.022 1 1548 133 133 LYS C C 176.413 0.000 1 1549 133 133 LYS CA C 56.322 0.020 1 1550 133 133 LYS CB C 33.142 0.027 1 1551 133 133 LYS CG C 24.879 0.009 1 1552 133 133 LYS CD C 29.231 0.008 1 1553 133 133 LYS CE C 42.129 0.080 1 1554 133 133 LYS N N 123.061 0.036 1 1555 134 134 ARG H H 8.532 0.002 1 1556 134 134 ARG HA H 4.361 0.008 1 1557 134 134 ARG HB2 H 1.830 0.013 1 1558 134 134 ARG HB3 H 1.830 0.013 1 1559 134 134 ARG HG2 H 1.701 0.006 1 1560 134 134 ARG HG3 H 1.701 0.006 1 1561 134 134 ARG HD2 H 3.239 0.013 1 1562 134 134 ARG HD3 H 3.239 0.013 1 1563 134 134 ARG C C 176.164 0.000 1 1564 134 134 ARG CA C 56.161 0.017 1 1565 134 134 ARG CB C 30.948 0.063 1 1566 134 134 ARG CG C 27.155 0.036 1 1567 134 134 ARG CD C 43.429 0.015 1 1568 134 134 ARG N N 123.171 0.027 1 1569 135 135 GLN H H 8.525 0.002 1 1570 135 135 GLN HA H 4.344 0.009 1 1571 135 135 GLN HB2 H 2.007 0.023 2 1572 135 135 GLN HB3 H 2.073 0.030 2 1573 135 135 GLN HG2 H 2.389 0.010 1 1574 135 135 GLN HG3 H 2.389 0.010 1 1575 135 135 GLN HE21 H 7.612 0.006 1 1576 135 135 GLN HE22 H 6.937 0.003 1 1577 135 135 GLN C C 175.910 0.000 1 1578 135 135 GLN CA C 55.770 0.053 1 1579 135 135 GLN CB C 29.739 0.053 1 1580 135 135 GLN CG C 33.823 0.011 1 1581 135 135 GLN N N 122.299 0.012 1 1582 135 135 GLN NE2 N 112.689 0.109 1 1583 136 136 LYS H H 8.458 0.003 1 1584 136 136 LYS HA H 4.303 0.007 1 1585 136 136 LYS HB2 H 1.783 0.016 2 1586 136 136 LYS HB3 H 1.798 0.013 2 1587 136 136 LYS HG2 H 1.440 0.010 2 1588 136 136 LYS HG3 H 1.444 0.009 2 1589 136 136 LYS HD2 H 1.695 0.003 1 1590 136 136 LYS HD3 H 1.695 0.003 1 1591 136 136 LYS HE2 H 3.011 0.011 1 1592 136 136 LYS HE3 H 3.011 0.011 1 1593 136 136 LYS C C 176.195 0.000 1 1594 136 136 LYS CA C 56.358 0.031 1 1595 136 136 LYS CB C 33.182 0.038 1 1596 136 136 LYS CG C 24.775 0.017 1 1597 136 136 LYS CD C 29.178 0.035 1 1598 136 136 LYS CE C 42.124 0.018 1 1599 136 136 LYS N N 123.754 0.013 1 1600 137 137 LYS H H 8.425 0.003 1 1601 137 137 LYS HA H 4.302 0.009 1 1602 137 137 LYS HB2 H 1.796 0.011 2 1603 137 137 LYS HB3 H 1.786 0.013 2 1604 137 137 LYS HG2 H 1.439 0.009 2 1605 137 137 LYS HG3 H 1.441 0.009 2 1606 137 137 LYS HD2 H 1.695 0.003 1 1607 137 137 LYS HD3 H 1.695 0.003 1 1608 137 137 LYS HE2 H 3.011 0.010 1 1609 137 137 LYS HE3 H 3.011 0.010 1 1610 137 137 LYS C C 176.232 0.000 1 1611 137 137 LYS CA C 56.339 0.020 1 1612 137 137 LYS CB C 33.155 0.022 1 1613 137 137 LYS CG C 24.763 0.034 1 1614 137 137 LYS CD C 29.165 0.016 1 1615 137 137 LYS CE C 42.128 0.012 1 1616 137 137 LYS N N 123.539 0.016 1 1617 138 138 LEU H H 8.368 0.002 1 1618 138 138 LEU HA H 4.358 0.010 1 1619 138 138 LEU HB2 H 1.623 0.014 2 1620 138 138 LEU HB3 H 1.638 0.009 2 1621 138 138 LEU HG H 1.649 0.001 1 1622 138 138 LEU HD1 H 0.887 0.011 2 1623 138 138 LEU HD2 H 0.933 0.009 2 1624 138 138 LEU C C 176.711 0.000 1 1625 138 138 LEU CA C 55.015 0.032 1 1626 138 138 LEU CB C 42.488 0.019 1 1627 138 138 LEU CG C 26.985 0.063 1 1628 138 138 LEU CD1 C 23.479 0.021 2 1629 138 138 LEU CD2 C 24.874 0.022 2 1630 138 138 LEU N N 124.533 0.020 1 1631 139 139 ALA H H 8.371 0.002 1 1632 139 139 ALA HA H 4.381 0.008 1 1633 139 139 ALA HB H 1.438 0.004 1 1634 139 139 ALA C C 177.024 0.000 1 1635 139 139 ALA CA C 52.485 0.010 1 1636 139 139 ALA CB C 19.432 0.024 1 1637 139 139 ALA N N 125.160 0.022 1 1638 140 140 SER H H 8.290 0.003 1 1639 140 140 SER HA H 4.489 0.010 1 1640 140 140 SER HB2 H 3.915 0.005 1 1641 140 140 SER HB3 H 3.904 0.021 2 1642 140 140 SER C C 174.483 0.000 1 1643 140 140 SER CA C 58.272 0.020 1 1644 140 140 SER CB C 63.996 0.011 1 1645 140 140 SER N N 115.220 0.016 1 1646 141 141 SER H H 7.981 0.003 1 1647 141 141 SER HA H 4.289 0.002 1 1648 141 141 SER HB2 H 3.875 0.003 1 1649 141 141 SER HB3 H 3.875 0.003 1 1650 141 141 SER CA C 60.049 0.003 1 1651 141 141 SER CB C 64.824 0.005 1 1652 141 141 SER N N 122.917 0.007 1 stop_ save_