data_6685 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of AlkB ; _BMRB_accession_number 6685 _BMRB_flat_file_name bmr6685.str _Entry_type original _Submission_date 2005-06-13 _Accession_date 2005-06-13 _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 Shivarattan Tara . . 2 Matthews Stephen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 621 "13C chemical shifts" 618 "15N chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-07 original BMRB . stop_ _Original_release_date 2005-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance Assignments of Escherichia Coli AlkB: A Key 2-oxoglutarate and Fe(II) Dependent Dioxygenase of the Adaptive DNA-repair Response ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16258838 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shivarattan Tara . . 2 Chen 'Ho Ann' . . 3 Simpson Pete . . 4 Sedgwick Barbara . . 5 Matthews Stephen . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 138 _Page_last 138 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AlkB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AlkB $AlkB 'IRON (II) ION' $FE2 2-oxoglutarate $entity_AKG stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AlkB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AlkB _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 217 _Mol_residue_sequence ; MALDLFADGEPWQEPLAAGA VILRRFAFNAAEQLIRDIND VASQSPFRQMVTPGGYTMSV AMTNCGHLGWTSHRQGYLYS PIDPQTNKPWPAMPQSFHNL CQRAATAAGYPDFQPDACLI NRYAPGAKLSLHQDKDEPDL RAPIVSVSLGLPAIFQFGGL KRNDPLKRLLLEHGDVVVWG GESRLFYHGIQPLKAGFHPL TTDCRYNLTFRQAGKKE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 ASP 5 LEU 6 PHE 7 ALA 8 ASP 9 GLY 10 GLU 11 PRO 12 TRP 13 GLN 14 GLU 15 PRO 16 LEU 17 ALA 18 ALA 19 GLY 20 ALA 21 VAL 22 ILE 23 LEU 24 ARG 25 ARG 26 PHE 27 ALA 28 PHE 29 ASN 30 ALA 31 ALA 32 GLU 33 GLN 34 LEU 35 ILE 36 ARG 37 ASP 38 ILE 39 ASN 40 ASP 41 VAL 42 ALA 43 SER 44 GLN 45 SER 46 PRO 47 PHE 48 ARG 49 GLN 50 MET 51 VAL 52 THR 53 PRO 54 GLY 55 GLY 56 TYR 57 THR 58 MET 59 SER 60 VAL 61 ALA 62 MET 63 THR 64 ASN 65 CYS 66 GLY 67 HIS 68 LEU 69 GLY 70 TRP 71 THR 72 SER 73 HIS 74 ARG 75 GLN 76 GLY 77 TYR 78 LEU 79 TYR 80 SER 81 PRO 82 ILE 83 ASP 84 PRO 85 GLN 86 THR 87 ASN 88 LYS 89 PRO 90 TRP 91 PRO 92 ALA 93 MET 94 PRO 95 GLN 96 SER 97 PHE 98 HIS 99 ASN 100 LEU 101 CYS 102 GLN 103 ARG 104 ALA 105 ALA 106 THR 107 ALA 108 ALA 109 GLY 110 TYR 111 PRO 112 ASP 113 PHE 114 GLN 115 PRO 116 ASP 117 ALA 118 CYS 119 LEU 120 ILE 121 ASN 122 ARG 123 TYR 124 ALA 125 PRO 126 GLY 127 ALA 128 LYS 129 LEU 130 SER 131 LEU 132 HIS 133 GLN 134 ASP 135 LYS 136 ASP 137 GLU 138 PRO 139 ASP 140 LEU 141 ARG 142 ALA 143 PRO 144 ILE 145 VAL 146 SER 147 VAL 148 SER 149 LEU 150 GLY 151 LEU 152 PRO 153 ALA 154 ILE 155 PHE 156 GLN 157 PHE 158 GLY 159 GLY 160 LEU 161 LYS 162 ARG 163 ASN 164 ASP 165 PRO 166 LEU 167 LYS 168 ARG 169 LEU 170 LEU 171 LEU 172 GLU 173 HIS 174 GLY 175 ASP 176 VAL 177 VAL 178 VAL 179 TRP 180 GLY 181 GLY 182 GLU 183 SER 184 ARG 185 LEU 186 PHE 187 TYR 188 HIS 189 GLY 190 ILE 191 GLN 192 PRO 193 LEU 194 LYS 195 ALA 196 GLY 197 PHE 198 HIS 199 PRO 200 LEU 201 THR 202 THR 203 ASP 204 CYS 205 ARG 206 TYR 207 ASN 208 LEU 209 THR 210 PHE 211 ARG 212 GLN 213 ALA 214 GLY 215 LYS 216 LYS 217 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_FE2 _Saveframe_category ligand _Mol_type non-polymer _Name_common "FE2 (FE (II) ION)" _BMRB_code . _PDB_code FE2 _Molecular_mass 55.845 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 9 10:29:28 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_AKG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '2-OXOGLUTARIC ACID' _BMRB_code AKG _PDB_code AKG _Molecular_mass 146.098 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? O5 O5 O . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? HO2 HO2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? HO4 HO4 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? DOUB C2 O5 ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 O3 ? ? SING C5 O4 ? ? SING O4 HO4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $AlkB 'E. coli' 562 Eubacteria 'Not applicable' Escherichia 'Escherichia coli' BL21 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 $AlkB 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'AlkB + co-factors in Tris-HCl Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AlkB 0.30 mM . $FE2 5 mM . $entity_AKG 10 mM . 'Ascorbic acid' 20 mM . 'Sodium Dithionite' 2 mM . Tris-HCl 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 5.0 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCACB(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB(CO)NH _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HCCH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 0.1 pH temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC HNCACB(CO)NH CBCA(CO)NH HNCO HN(CA)CO HCCH_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name AlkB _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 4 4 ASP H H 8.340 0.05 1 2 4 4 ASP C C 176.583 0.5 1 3 4 4 ASP CA C 54.723 0.5 1 4 4 4 ASP CB C 41.910 0.5 1 5 4 4 ASP N N 121.717 0.1 1 6 5 5 LEU H H 8.029 0.05 1 7 5 5 LEU C C 176.877 0.5 1 8 5 5 LEU CA C 55.949 0.5 1 9 5 5 LEU CB C 42.690 0.5 1 10 5 5 LEU N N 122.514 0.1 1 11 6 6 PHE H H 8.177 0.05 1 12 6 6 PHE C C 175.793 0.5 1 13 6 6 PHE CA C 57.954 0.5 1 14 6 6 PHE CB C 40.128 0.5 1 15 6 6 PHE N N 119.857 0.1 1 16 7 7 ALA H H 8.120 0.05 1 17 7 7 ALA HA H 4.222 0.05 1 18 7 7 ALA HB H 1.323 0.05 1 19 7 7 ALA C C 177.351 0.5 1 20 7 7 ALA CA C 53.498 0.5 1 21 7 7 ALA CB C 20.184 0.5 1 22 7 7 ALA N N 125.172 0.1 1 23 8 8 ASP H H 8.099 0.05 1 24 8 8 ASP HA H 4.442 0.05 1 25 8 8 ASP HB2 H 2.776 0.05 2 26 8 8 ASP HB3 H 2.558 0.05 2 27 8 8 ASP C C 176.516 0.5 1 28 8 8 ASP CA C 55.169 0.5 1 29 8 8 ASP CB C 41.799 0.5 1 30 8 8 ASP N N 118.529 0.1 1 31 9 9 GLY H H 7.978 0.05 1 32 9 9 GLY HA2 H 3.841 0.05 2 33 9 9 GLY HA3 H 3.646 0.05 2 34 9 9 GLY C C 173.647 0.5 1 35 9 9 GLY CA C 45.921 0.5 1 36 9 9 GLY N N 108.165 0.1 1 37 10 10 GLU H H 7.899 0.05 1 38 10 10 GLU C C 174.505 0.5 1 39 10 10 GLU CA C 55.057 0.5 1 40 10 10 GLU CB C 30.769 0.5 1 41 10 10 GLU N N 121.186 0.1 1 42 11 11 PRO HA H 4.694 0.05 1 43 11 11 PRO HB2 H 2.248 0.05 2 44 11 11 PRO HB3 H 1.921 0.05 2 45 11 11 PRO C C 175.855 0.5 1 46 11 11 PRO CA C 64.190 0.5 1 47 11 11 PRO CB C 33.380 0.5 1 48 11 11 PRO CG C 27.751 0.5 1 49 11 11 PRO CD C 50.734 0.5 1 50 12 12 TRP H H 7.766 0.05 1 51 12 12 TRP HA H 3.969 0.05 1 52 12 12 TRP HB2 H 3.556 0.05 2 53 12 12 TRP HB3 H 3.286 0.05 2 54 12 12 TRP C C 173.377 0.5 1 55 12 12 TRP CA C 57.498 0.5 1 56 12 12 TRP CB C 31.627 0.5 1 57 12 12 TRP N N 119.857 0.1 1 58 13 13 GLN H H 8.542 0.05 1 59 13 13 GLN HA H 5.094 0.05 1 60 13 13 GLN HB2 H 1.783 0.05 1 61 13 13 GLN HB3 H 1.783 0.05 1 62 13 13 GLN HG2 H 2.182 0.05 2 63 13 13 GLN HG3 H 1.987 0.05 2 64 13 13 GLN C C 174.907 0.5 1 65 13 13 GLN CA C 55.381 0.5 1 66 13 13 GLN CB C 31.392 0.5 1 67 13 13 GLN CG C 34.177 0.5 1 68 13 13 GLN N N 119.060 0.1 1 69 14 14 GLU H H 9.003 0.05 1 70 14 14 GLU C C 173.015 0.5 1 71 14 14 GLU CA C 53.052 0.5 1 72 14 14 GLU CB C 32.997 0.5 1 73 14 14 GLU N N 124.109 0.1 1 74 15 15 PRO HA H 4.268 0.05 1 75 15 15 PRO HB2 H 2.291 0.05 2 76 15 15 PRO HB3 H 1.793 0.05 2 77 15 15 PRO C C 175.580 0.5 1 78 15 15 PRO CA C 64.083 0.5 1 79 15 15 PRO CB C 32.920 0.5 1 80 15 15 PRO CG C 50.072 0.5 1 81 16 16 LEU H H 7.809 0.05 1 82 16 16 LEU HA H 4.232 0.05 1 83 16 16 LEU HB2 H 0.732 0.05 2 84 16 16 LEU HB3 H 0.645 0.05 2 85 16 16 LEU HG H 0.515 0.05 1 86 16 16 LEU HD1 H -0.133 0.05 2 87 16 16 LEU HD2 H -0.975 0.05 2 88 16 16 LEU C C 174.083 0.5 1 89 16 16 LEU CA C 55.233 0.5 1 90 16 16 LEU CB C 44.871 0.5 1 91 16 16 LEU CG C 26.550 0.5 1 92 16 16 LEU CD1 C 23.004 0.5 1 93 16 16 LEU CD2 C 23.770 0.5 1 94 16 16 LEU N N 122.249 0.1 1 95 17 17 ALA H H 7.879 0.05 1 96 17 17 ALA HA H 4.450 0.05 1 97 17 17 ALA HB H 1.581 0.05 1 98 17 17 ALA C C 175.833 0.5 1 99 17 17 ALA CA C 51.595 0.5 1 100 17 17 ALA CB C 21.568 0.5 1 101 17 17 ALA N N 119.060 0.1 1 102 18 18 ALA H H 8.723 0.05 1 103 18 18 ALA HA H 4.332 0.05 1 104 18 18 ALA HB H 1.484 0.05 1 105 18 18 ALA C C 177.921 0.5 1 106 18 18 ALA CA C 55.189 0.5 1 107 18 18 ALA CB C 18.670 0.5 1 108 18 18 ALA N N 124.906 0.1 1 109 19 19 GLY H H 8.736 0.05 1 110 19 19 GLY HA2 H 4.764 0.05 2 111 19 19 GLY HA3 H 3.783 0.05 2 112 19 19 GLY C C 174.912 0.5 1 113 19 19 GLY CA C 46.378 0.5 1 114 19 19 GLY N N 111.885 0.1 1 115 20 20 ALA H H 8.531 0.05 1 116 20 20 ALA HA H 5.770 0.05 1 117 20 20 ALA HB H 1.047 0.05 1 118 20 20 ALA C C 176.454 0.5 1 119 20 20 ALA CA C 51.132 0.5 1 120 20 20 ALA CB C 23.655 0.5 1 121 20 20 ALA N N 123.312 0.1 1 122 21 21 VAL H H 8.819 0.05 1 123 21 21 VAL HA H 4.359 0.05 1 124 21 21 VAL HB H 1.792 0.05 1 125 21 21 VAL HG1 H 0.602 0.05 2 126 21 21 VAL HG2 H 0.602 0.05 2 127 21 21 VAL C C 171.481 0.5 1 128 21 21 VAL CA C 60.291 0.5 1 129 21 21 VAL CB C 36.987 0.5 1 130 21 21 VAL CG1 C 20.510 0.5 1 131 21 21 VAL CG2 C 20.510 0.5 1 132 21 21 VAL N N 121.452 0.1 1 133 22 22 ILE H H 8.389 0.05 1 134 22 22 ILE HA H 4.061 0.05 1 135 22 22 ILE HB H 1.426 0.05 1 136 22 22 ILE HG2 H 0.132 0.05 1 137 22 22 ILE HD1 H 0.253 0.05 1 138 22 22 ILE C C 174.520 0.5 1 139 22 22 ILE CA C 60.638 0.5 1 140 22 22 ILE CB C 39.538 0.5 1 141 22 22 ILE CG2 C 16.317 0.5 1 142 22 22 ILE CD1 C 14.880 0.5 1 143 22 22 ILE N N 121.717 0.1 1 144 23 23 LEU H H 9.265 0.05 1 145 23 23 LEU HA H 4.399 0.05 1 146 23 23 LEU C C 176.846 0.5 1 147 23 23 LEU CA C 52.755 0.5 1 148 23 23 LEU CB C 40.350 0.5 1 149 23 23 LEU N N 128.892 0.1 1 150 24 24 ARG H H 8.081 0.05 1 151 24 24 ARG HA H 3.641 0.05 1 152 24 24 ARG HB2 H 1.768 0.05 2 153 24 24 ARG C C 177.030 0.5 1 154 24 24 ARG CA C 55.769 0.5 1 155 24 24 ARG CB C 28.872 0.5 1 156 24 24 ARG N N 126.500 0.1 1 157 25 25 ARG H H 9.879 0.05 1 158 25 25 ARG HA H 3.386 0.05 1 159 25 25 ARG HB2 H 1.907 0.05 2 160 25 25 ARG HB3 H 1.446 0.05 2 161 25 25 ARG HD2 H 3.080 0.05 2 162 25 25 ARG C C 176.408 0.5 1 163 25 25 ARG CA C 57.508 0.5 1 164 25 25 ARG CB C 28.988 0.5 1 165 25 25 ARG CG C 27.992 0.5 1 166 25 25 ARG CD C 42.623 0.5 1 167 25 25 ARG N N 113.480 0.1 1 168 26 26 PHE H H 7.403 0.05 1 169 26 26 PHE HA H 3.717 0.05 1 170 26 26 PHE HB2 H 3.005 0.05 2 171 26 26 PHE HB3 H 2.557 0.05 2 172 26 26 PHE C C 176.201 0.5 1 173 26 26 PHE CA C 62.957 0.5 1 174 26 26 PHE CB C 42.205 0.5 1 175 26 26 PHE N N 123.046 0.1 1 176 27 27 ALA H H 9.797 0.05 1 177 27 27 ALA HA H 4.621 0.05 1 178 27 27 ALA HB H 1.144 0.05 1 179 27 27 ALA C C 176.017 0.5 1 180 27 27 ALA CA C 51.016 0.5 1 181 27 27 ALA CB C 20.061 0.5 1 182 27 27 ALA N N 116.137 0.1 1 183 28 28 PHE H H 7.469 0.05 1 184 28 28 PHE C C 177.467 0.5 1 185 28 28 PHE CA C 64.001 0.5 1 186 28 28 PHE CB C 41.741 0.5 1 187 28 28 PHE N N 119.857 0.1 1 188 30 30 ALA H H 7.575 0.05 1 189 30 30 ALA HA H 4.574 0.05 1 190 30 30 ALA HB H 1.377 0.05 1 191 30 30 ALA C C 177.697 0.5 1 192 30 30 ALA CA C 52.523 0.5 1 193 30 30 ALA CB C 19.713 0.5 1 194 30 30 ALA N N 121.452 0.1 1 195 31 31 ALA H H 7.209 0.05 1 196 31 31 ALA HA H 3.787 0.05 1 197 31 31 ALA HB H 1.458 0.05 1 198 31 31 ALA C C 177.997 0.5 1 199 31 31 ALA CA C 57.392 0.5 1 200 31 31 ALA CB C 21.336 0.5 1 201 31 31 ALA N N 119.591 0.1 1 202 32 32 GLU H H 8.844 0.05 1 203 32 32 GLU HA H 4.068 0.05 1 204 32 32 GLU HB2 H 2.181 0.05 1 205 32 32 GLU HB3 H 2.181 0.05 1 206 32 32 GLU HG2 H 2.430 0.05 2 207 32 32 GLU HG3 H 2.375 0.05 2 208 32 32 GLU C C 179.033 0.5 1 209 32 32 GLU CA C 61.914 0.5 1 210 32 32 GLU CB C 29.915 0.5 1 211 32 32 GLU CG C 36.934 0.5 1 212 32 32 GLU N N 116.403 0.1 1 213 33 33 GLN H H 8.042 0.05 1 214 33 33 GLN HA H 3.997 0.05 1 215 33 33 GLN HB2 H 2.235 0.05 2 216 33 33 GLN HB3 H 2.093 0.05 2 217 33 33 GLN HG2 H 2.569 0.05 2 218 33 33 GLN HG3 H 2.430 0.05 2 219 33 33 GLN C C 177.697 0.5 1 220 33 33 GLN CA C 59.247 0.5 1 221 33 33 GLN CB C 28.640 0.5 1 222 33 33 GLN CG C 33.276 0.5 1 223 33 33 GLN N N 119.591 0.1 1 224 34 34 LEU H H 8.324 0.05 1 225 34 34 LEU HA H 4.412 0.05 1 226 34 34 LEU C C 179.424 0.5 1 227 34 34 LEU CA C 58.899 0.5 1 228 34 34 LEU CB C 42.552 0.5 1 229 34 34 LEU N N 117.200 0.1 1 230 35 35 ILE H H 8.462 0.05 1 231 35 35 ILE HA H 3.689 0.05 1 232 35 35 ILE HB H 1.994 0.05 1 233 35 35 ILE HG12 H 1.485 0.05 1 234 35 35 ILE HG13 H 1.274 0.05 1 235 35 35 ILE HG2 H 1.023 0.05 1 236 35 35 ILE HD1 H 0.953 0.05 1 237 35 35 ILE C C 177.697 0.5 1 238 35 35 ILE CA C 65.276 0.5 1 239 35 35 ILE CB C 38.147 0.5 1 240 35 35 ILE CG2 C 18.220 0.5 1 241 35 35 ILE CD1 C 14.680 0.5 1 242 35 35 ILE N N 117.731 0.1 1 243 36 36 ARG H H 7.749 0.05 1 244 36 36 ARG HA H 4.200 0.05 1 245 36 36 ARG HB2 H 2.054 0.05 2 246 36 36 ARG HB3 H 1.919 0.05 2 247 36 36 ARG HG2 H 1.732 0.05 1 248 36 36 ARG HG3 H 1.732 0.05 1 249 36 36 ARG HD2 H 3.351 0.05 2 250 36 36 ARG HD3 H 3.257 0.05 2 251 36 36 ARG C C 179.792 0.5 1 252 36 36 ARG CA C 60.870 0.5 1 253 36 36 ARG CB C 30.727 0.5 1 254 36 36 ARG CG C 27.956 0.5 1 255 36 36 ARG CD C 43.751 0.5 1 256 36 36 ARG N N 121.452 0.1 1 257 37 37 ASP H H 8.371 0.05 1 258 37 37 ASP HA H 4.773 0.05 1 259 37 37 ASP HB2 H 2.991 0.05 2 260 37 37 ASP HB3 H 2.250 0.05 2 261 37 37 ASP C C 178.802 0.5 1 262 37 37 ASP CA C 58.899 0.5 1 263 37 37 ASP CB C 41.509 0.5 1 264 37 37 ASP N N 120.389 0.1 1 265 38 38 ILE H H 9.065 0.05 1 266 38 38 ILE HA H 3.633 0.05 1 267 38 38 ILE HB H 2.166 0.05 1 268 38 38 ILE HG12 H 2.430 0.05 1 269 38 38 ILE HG13 H 1.067 0.05 1 270 38 38 ILE HG2 H 0.586 0.05 1 271 38 38 ILE HD1 H 0.930 0.05 1 272 38 38 ILE C C 177.237 0.5 1 273 38 38 ILE CA C 67.710 0.5 1 274 38 38 ILE CB C 38.842 0.5 1 275 38 38 ILE CG1 C 30.527 0.5 2 276 38 38 ILE CG2 C 14.820 0.5 1 277 38 38 ILE CD1 C 16.549 0.5 1 278 38 38 ILE N N 123.577 0.1 1 279 39 39 ASN H H 8.033 0.05 1 280 39 39 ASN HA H 4.598 0.05 1 281 39 39 ASN HB2 H 3.159 0.05 2 282 39 39 ASN HB3 H 2.962 0.05 2 283 39 39 ASN C C 178.411 0.5 1 284 39 39 ASN CA C 57.160 0.5 1 285 39 39 ASN CB C 38.727 0.5 1 286 39 39 ASN N N 116.668 0.1 1 287 40 40 ASP H H 7.994 0.05 1 288 40 40 ASP HA H 4.339 0.05 1 289 40 40 ASP HB2 H 1.793 0.05 2 290 40 40 ASP HB3 H 1.651 0.05 2 291 40 40 ASP C C 180.253 0.5 1 292 40 40 ASP CA C 58.667 0.5 1 293 40 40 ASP CB C 41.973 0.5 1 294 40 40 ASP N N 121.452 0.1 1 295 41 41 VAL H H 8.565 0.05 1 296 41 41 VAL HA H 3.595 0.05 1 297 41 41 VAL HB H 2.287 0.05 1 298 41 41 VAL HG1 H 0.878 0.05 2 299 41 41 VAL HG2 H 0.953 0.05 2 300 41 41 VAL C C 178.526 0.5 1 301 41 41 VAL CA C 68.174 0.5 1 302 41 41 VAL CB C 32.118 0.5 1 303 41 41 VAL CG1 C 22.302 0.5 1 304 41 41 VAL CG2 C 22.302 0.5 1 305 41 41 VAL N N 123.843 0.1 1 306 42 42 ALA H H 8.777 0.05 1 307 42 42 ALA HA H 4.584 0.05 1 308 42 42 ALA HB H 1.551 0.05 1 309 42 42 ALA C C 178.917 0.5 1 310 42 42 ALA CA C 53.566 0.5 1 311 42 42 ALA CB C 19.249 0.5 1 312 42 42 ALA N N 121.186 0.1 1 313 43 43 SER H H 7.801 0.05 1 314 43 43 SER HA H 4.360 0.05 1 315 43 43 SER HB2 H 4.178 0.05 1 316 43 43 SER HB3 H 4.178 0.05 1 317 43 43 SER C C 174.566 0.5 1 318 43 43 SER CA C 61.566 0.5 1 319 43 43 SER CB C 63.885 0.5 1 320 43 43 SER N N 112.948 0.1 1 321 44 44 GLN H H 7.522 0.05 1 322 44 44 GLN HA H 4.486 0.05 1 323 44 44 GLN HB2 H 2.347 0.05 2 324 44 44 GLN HB3 H 2.222 0.05 2 325 44 44 GLN C C 175.879 0.5 1 326 44 44 GLN CA C 57.972 0.5 1 327 44 44 GLN CB C 32.234 0.5 1 328 44 44 GLN CG C 34.440 0.5 1 329 44 44 GLN N N 120.389 0.1 1 330 45 45 SER H H 8.298 0.05 1 331 45 45 SER C C 172.287 0.5 1 332 45 45 SER CA C 58.320 0.5 1 333 45 45 SER CB C 66.319 0.5 1 334 45 45 SER N N 118.529 0.1 1 335 46 46 PRO HA H 5.142 0.05 1 336 46 46 PRO HB2 H 2.618 0.05 2 337 46 46 PRO HB3 H 2.091 0.05 2 338 46 46 PRO HG2 H 2.570 0.05 2 339 46 46 PRO HG3 H 2.007 0.05 2 340 46 46 PRO HD2 H 3.643 0.05 2 341 46 46 PRO HD3 H 3.575 0.05 2 342 46 46 PRO C C 177.872 0.5 1 343 46 46 PRO CA C 62.672 0.5 1 344 46 46 PRO CB C 33.626 0.5 1 345 46 46 PRO CG C 27.081 0.5 1 346 46 46 PRO CD C 51.241 0.5 1 347 47 47 PHE H H 8.642 0.05 1 348 47 47 PHE HA H 4.623 0.05 1 349 47 47 PHE HB2 H 3.142 0.05 2 350 47 47 PHE HB3 H 2.788 0.05 2 351 47 47 PHE C C 177.237 0.5 1 352 47 47 PHE CA C 62.030 0.5 1 353 47 47 PHE CB C 40.929 0.5 1 354 47 47 PHE N N 118.263 0.1 1 355 48 48 ARG H H 9.812 0.05 1 356 48 48 ARG HA H 5.240 0.05 1 357 48 48 ARG C C 174.313 0.5 1 358 48 48 ARG CA C 55.653 0.5 1 359 48 48 ARG CB C 31.654 0.5 1 360 48 48 ARG N N 122.514 0.1 1 361 49 49 GLN H H 9.049 0.05 1 362 49 49 GLN HA H 5.183 0.05 1 363 49 49 GLN HB2 H 2.557 0.05 1 364 49 49 GLN HB3 H 2.557 0.05 1 365 49 49 GLN HG2 H 2.669 0.05 2 366 49 49 GLN HG3 H 2.475 0.05 2 367 49 49 GLN C C 176.017 0.5 1 368 49 49 GLN CA C 55.885 0.5 1 369 49 49 GLN CB C 31.191 0.5 1 370 49 49 GLN CG C 35.437 0.5 1 371 49 49 GLN N N 121.983 0.1 1 372 50 50 MET H H 9.443 0.05 1 373 50 50 MET HA H 4.504 0.05 1 374 50 50 MET HB2 H 2.710 0.05 2 375 50 50 MET C C 174.014 0.5 1 376 50 50 MET CA C 56.349 0.5 1 377 50 50 MET CB C 34.553 0.5 1 378 50 50 MET N N 124.640 0.1 1 379 51 51 VAL H H 8.135 0.05 1 380 51 51 VAL HA H 4.536 0.05 1 381 51 51 VAL HB H 1.730 0.05 1 382 51 51 VAL HG1 H 0.766 0.05 2 383 51 51 VAL HG2 H 0.868 0.05 2 384 51 51 VAL C C 176.109 0.5 1 385 51 51 VAL CA C 61.566 0.5 1 386 51 51 VAL CB C 33.625 0.5 1 387 51 51 VAL CG1 C 21.305 0.5 1 388 51 51 VAL CG2 C 21.305 0.5 1 389 51 51 VAL N N 120.920 0.1 1 390 52 52 THR H H 8.329 0.05 1 391 52 52 THR C C 174.014 0.5 1 392 52 52 THR CA C 60.407 0.5 1 393 52 52 THR CB C 69.681 0.5 1 394 52 52 THR N N 116.668 0.1 1 395 54 54 GLY HA2 H 3.930 0.05 2 396 54 54 GLY HA3 H 3.754 0.05 2 397 54 54 GLY C C 174.799 0.5 1 398 55 55 GLY H H 8.196 0.05 1 399 55 55 GLY HA2 H 3.958 0.05 2 400 55 55 GLY HA3 H 3.551 0.05 2 401 55 55 GLY C C 173.489 0.5 1 402 55 55 GLY CA C 45.698 0.5 1 403 55 55 GLY N N 107.900 0.1 1 404 56 56 TYR H H 8.528 0.05 1 405 56 56 TYR C C 174.912 0.5 1 406 56 56 TYR CA C 55.614 0.5 1 407 56 56 TYR CB C 39.348 0.5 1 408 56 56 TYR N N 119.060 0.1 1 409 57 57 THR HA H 4.555 0.05 1 410 57 57 THR HB H 4.093 0.05 1 411 57 57 THR C C 175.115 0.5 1 412 57 57 THR CA C 63.191 0.5 1 413 57 57 THR CB C 69.987 0.5 1 414 57 57 THR CG2 C 21.436 0.5 1 415 58 58 MET H H 8.876 0.05 1 416 58 58 MET C C 175.838 0.5 1 417 58 58 MET CA C 58.177 0.5 1 418 58 58 MET CB C 34.571 0.5 1 419 58 58 MET N N 126.766 0.1 1 420 60 60 VAL H H 8.128 0.05 1 421 60 60 VAL HA H 4.671 0.05 1 422 60 60 VAL HB H 3.280 0.05 1 423 60 60 VAL HG1 H 2.373 0.05 2 424 60 60 VAL HG2 H 2.511 0.05 2 425 60 60 VAL C C 174.520 0.5 1 426 60 60 VAL CA C 64.116 0.5 1 427 60 60 VAL CB C 35.712 0.5 1 428 60 60 VAL CG1 C 23.300 0.5 1 429 60 60 VAL CG2 C 23.300 0.5 1 430 60 60 VAL N N 124.640 0.1 1 431 61 61 ALA H H 8.781 0.05 1 432 61 61 ALA HA H 5.366 0.05 1 433 61 61 ALA HB H 1.825 0.05 1 434 61 61 ALA C C 176.822 0.5 1 435 61 61 ALA CA C 51.749 0.5 1 436 61 61 ALA CB C 22.264 0.5 1 437 61 61 ALA N N 129.955 0.1 1 438 62 62 MET H H 9.888 0.05 1 439 62 62 MET HA H 7.158 0.05 1 440 62 62 MET HB2 H 2.768 0.05 2 441 62 62 MET HB3 H 2.203 0.05 2 442 62 62 MET HG2 H 3.044 0.05 2 443 62 62 MET C C 176.915 0.5 1 444 62 62 MET CA C 56.697 0.5 1 445 62 62 MET CB C 38.958 0.5 1 446 62 62 MET CG C 32.131 0.5 1 447 62 62 MET N N 119.857 0.1 1 448 63 63 THR H H 9.339 0.05 1 449 63 63 THR HA H 4.065 0.05 1 450 63 63 THR HB H 3.829 0.05 1 451 63 63 THR HG2 H 1.500 0.05 1 452 63 63 THR C C 171.435 0.5 1 453 63 63 THR CA C 61.102 0.5 1 454 63 63 THR CB C 69.565 0.5 1 455 63 63 THR CG2 C 36.700 0.5 1 456 63 63 THR N N 114.277 0.1 1 457 64 64 ASN H H 8.333 0.05 1 458 64 64 ASN HA H 5.783 0.05 1 459 64 64 ASN HB2 H 1.303 0.05 2 460 64 64 ASN HB3 H 0.234 0.05 2 461 64 64 ASN C C 172.011 0.5 1 462 64 64 ASN CA C 52.755 0.5 1 463 64 64 ASN CB C 45.915 0.5 1 464 64 64 ASN N N 116.934 0.1 1 465 65 65 CYS H H 8.652 0.05 1 466 65 65 CYS HA H 4.985 0.05 1 467 65 65 CYS HB2 H 2.917 0.05 2 468 65 65 CYS HB3 H 2.799 0.05 2 469 65 65 CYS C C 171.896 0.5 1 470 65 65 CYS CA C 56.465 0.5 1 471 65 65 CYS CB C 32.466 0.5 1 472 65 65 CYS N N 107.900 0.1 1 473 66 66 GLY H H 8.579 0.05 1 474 66 66 GLY HA2 H 4.364 0.05 2 475 66 66 GLY HA3 H 3.506 0.05 2 476 66 66 GLY C C 172.563 0.5 1 477 66 66 GLY CA C 43.828 0.5 1 478 66 66 GLY N N 102.931 0.1 1 479 67 67 HIS H H 7.578 0.05 1 480 67 67 HIS HA H 4.359 0.05 1 481 67 67 HIS HB2 H 3.096 0.05 2 482 67 67 HIS C C 175.787 0.5 1 483 67 67 HIS CA C 58.899 0.5 1 484 67 67 HIS CB C 31.886 0.5 1 485 67 67 HIS N N 117.200 0.1 1 486 68 68 LEU H H 7.703 0.05 1 487 68 68 LEU C C 172.748 0.5 1 488 68 68 LEU CA C 53.334 0.5 1 489 68 68 LEU CB C 47.654 0.5 1 490 68 68 LEU N N 115.074 0.1 1 491 69 69 GLY H H 7.474 0.05 1 492 69 69 GLY HA2 H 5.118 0.05 2 493 69 69 GLY HA3 H 3.262 0.05 2 494 69 69 GLY C C 171.113 0.5 1 495 69 69 GLY CA C 42.668 0.5 1 496 69 69 GLY N N 102.319 0.1 1 497 70 70 TRP H H 6.899 0.05 1 498 70 70 TRP C C 174.267 0.5 1 499 70 70 TRP CA C 58.204 0.5 1 500 70 70 TRP CB C 29.220 0.5 1 501 70 70 TRP N N 125.703 0.1 1 502 71 71 THR H H 6.865 0.05 1 503 71 71 THR HA H 3.868 0.05 1 504 71 71 THR HB H 3.743 0.05 1 505 71 71 THR HG2 H 0.928 0.05 1 506 71 71 THR C C 170.008 0.5 1 507 71 71 THR CA C 60.407 0.5 1 508 71 71 THR CB C 71.768 0.5 1 509 71 71 THR N N 116.934 0.1 1 510 72 72 SER H H 7.036 0.05 1 511 72 72 SER HA H 4.318 0.05 1 512 72 72 SER HB2 H 1.299 0.05 2 513 72 72 SER C C 172.633 0.5 1 514 72 72 SER CA C 57.044 0.5 1 515 72 72 SER CB C 65.160 0.5 1 516 72 72 SER N N 114.277 0.1 1 517 73 73 HIS H H 7.747 0.05 1 518 73 73 HIS C C 174.497 0.5 1 519 73 73 HIS CA C 56.001 0.5 1 520 73 73 HIS CB C 32.814 0.5 1 521 73 73 HIS N N 123.312 0.1 1 522 78 78 LEU H H 8.024 0.05 1 523 78 78 LEU C C 176.753 0.5 1 524 78 78 LEU CA C 56.233 0.5 1 525 78 78 LEU CB C 42.668 0.5 1 526 78 78 LEU N N 122.514 0.1 1 527 79 79 TYR H H 8.182 0.05 1 528 79 79 TYR HA H 4.444 0.05 1 529 79 79 TYR HB2 H 2.390 0.05 2 530 79 79 TYR HB3 H 2.110 0.05 2 531 79 79 TYR C C 175.763 0.5 1 532 79 79 TYR CA C 58.436 0.5 1 533 79 79 TYR CB C 40.002 0.5 1 534 79 79 TYR N N 120.389 0.1 1 535 80 80 SER H H 8.687 0.05 1 536 80 80 SER C C 175.372 0.5 1 537 80 80 SER CA C 54.146 0.5 1 538 80 80 SER CB C 66.899 0.5 1 539 80 80 SER N N 115.340 0.1 1 540 81 81 PRO HA H 5.268 0.05 1 541 81 81 PRO HB2 H 2.208 0.05 2 542 81 81 PRO HB3 H 2.068 0.05 2 543 81 81 PRO HG2 H 2.027 0.05 2 544 81 81 PRO HG3 H 1.989 0.05 2 545 81 81 PRO HD2 H 3.935 0.05 2 546 81 81 PRO HD3 H 3.644 0.05 2 547 81 81 PRO C C 174.560 0.5 1 548 81 81 PRO CA C 64.436 0.5 1 549 81 81 PRO CB C 31.862 0.5 1 550 81 81 PRO CG C 26.912 0.5 1 551 81 81 PRO CD C 51.579 0.5 1 552 82 82 ILE H H 7.246 0.05 1 553 82 82 ILE HA H 3.758 0.05 1 554 82 82 ILE HB H 1.292 0.05 1 555 82 82 ILE HG12 H 1.039 0.05 1 556 82 82 ILE HG13 H 0.900 0.05 1 557 82 82 ILE HG2 H 0.286 0.05 1 558 82 82 ILE HD1 H 0.423 0.05 1 559 82 82 ILE C C 174.221 0.5 1 560 82 82 ILE CA C 58.088 0.5 1 561 82 82 ILE CB C 41.045 0.5 1 562 82 82 ILE CG2 C 17.710 0.5 1 563 82 82 ILE CD1 C 11.400 0.5 1 564 82 82 ILE N N 116.137 0.1 1 565 83 83 ASP H H 7.718 0.05 1 566 83 83 ASP C C 175.556 0.5 1 567 83 83 ASP CA C 51.479 0.5 1 568 83 83 ASP CB C 41.045 0.5 1 569 83 83 ASP N N 126.500 0.1 1 570 84 84 PRO HA H 4.148 0.05 1 571 84 84 PRO HB2 H 2.172 0.05 2 572 84 84 PRO HB3 H 1.851 0.05 2 573 84 84 PRO C C 177.805 0.5 1 574 84 84 PRO CA C 64.171 0.5 1 575 84 84 PRO CB C 31.862 0.5 1 576 84 84 PRO CG C 26.120 0.5 1 577 84 84 PRO CD C 50.227 0.5 1 578 85 85 GLN H H 8.730 0.05 1 579 85 85 GLN HA H 4.136 0.05 1 580 85 85 GLN HB2 H 2.152 0.05 1 581 85 85 GLN HB3 H 2.152 0.05 1 582 85 85 GLN C C 177.260 0.5 1 583 85 85 GLN CA C 58.088 0.5 1 584 85 85 GLN CB C 29.799 0.5 1 585 85 85 GLN N N 116.137 0.1 1 586 86 86 THR H H 6.773 0.05 1 587 86 86 THR HA H 4.290 0.05 1 588 86 86 THR HB H 4.206 0.05 1 589 86 86 THR C C 175.648 0.5 1 590 86 86 THR CA C 61.450 0.5 1 591 86 86 THR CB C 70.957 0.5 1 592 86 86 THR N N 106.040 0.1 1 593 87 87 ASN H H 8.750 0.05 1 594 87 87 ASN HA H 3.913 0.05 1 595 87 87 ASN HB2 H 3.019 0.05 2 596 87 87 ASN HB3 H 2.655 0.05 2 597 87 87 ASN C C 173.323 0.5 1 598 87 87 ASN CA C 55.421 0.5 1 599 87 87 ASN CB C 38.379 0.5 1 600 87 87 ASN N N 117.466 0.1 1 601 88 88 LYS H H 7.661 0.05 1 602 88 88 LYS C C 172.379 0.5 1 603 88 88 LYS CA C 54.262 0.5 1 604 88 88 LYS CB C 34.553 0.5 1 605 88 88 LYS N N 118.263 0.1 1 606 89 89 PRO HA H 4.658 0.05 1 607 89 89 PRO HB2 H 2.442 0.05 2 608 89 89 PRO HB3 H 1.734 0.05 2 609 89 89 PRO C C 176.970 0.5 1 610 89 89 PRO CA C 63.512 0.5 1 611 89 89 PRO CB C 32.540 0.5 1 612 90 90 TRP H H 6.893 0.05 1 613 90 90 TRP C C 173.178 0.5 1 614 90 90 TRP CA C 56.365 0.5 1 615 90 90 TRP CB C 27.233 0.5 1 616 90 90 TRP N N 122.860 0.1 1 617 91 91 PRO HA H 4.380 0.05 1 618 91 91 PRO C C 174.358 0.5 1 619 91 91 PRO CA C 63.021 0.5 1 620 91 91 PRO CB C 32.548 0.5 1 621 92 92 ALA H H 8.070 0.05 1 622 92 92 ALA HA H 3.984 0.05 1 623 92 92 ALA HB H 1.243 0.05 1 624 92 92 ALA C C 177.743 0.5 1 625 92 92 ALA CA C 52.059 0.5 1 626 92 92 ALA CB C 19.365 0.5 1 627 92 92 ALA N N 121.983 0.1 1 628 93 93 MET H H 8.567 0.05 1 629 93 93 MET C C 174.336 0.5 1 630 93 93 MET CA C 55.073 0.5 1 631 93 93 MET CB C 33.509 0.5 1 632 93 93 MET N N 120.920 0.1 1 633 94 94 PRO HA H 4.310 0.05 1 634 94 94 PRO HB2 H 2.134 0.05 2 635 94 94 PRO C C 176.971 0.5 1 636 94 94 PRO CA C 63.260 0.5 1 637 94 94 PRO CB C 33.391 0.5 1 638 95 95 GLN H H 9.010 0.05 1 639 95 95 GLN HA H 4.065 0.05 1 640 95 95 GLN HB2 H 2.148 0.05 2 641 95 95 GLN HB3 H 2.049 0.05 2 642 95 95 GLN HG2 H 2.434 0.05 2 643 95 95 GLN HG3 H 2.330 0.05 2 644 95 95 GLN C C 178.595 0.5 1 645 95 95 GLN CA C 60.059 0.5 1 646 95 95 GLN CB C 28.988 0.5 1 647 95 95 GLN CG C 33.608 0.5 1 648 95 95 GLN N N 125.703 0.1 1 649 96 96 SER H H 9.067 0.05 1 650 96 96 SER HA H 3.907 0.05 1 651 96 96 SER HB2 H 1.355 0.05 2 652 96 96 SER HB3 H 1.036 0.05 2 653 96 96 SER C C 177.467 0.5 1 654 96 96 SER CA C 62.030 0.5 1 655 96 96 SER CB C 54.146 0.5 1 656 96 96 SER N N 115.340 0.1 1 657 97 97 PHE H H 7.086 0.05 1 658 97 97 PHE HA H 4.276 0.05 1 659 97 97 PHE HB2 H 3.801 0.05 2 660 97 97 PHE HB3 H 3.326 0.05 2 661 97 97 PHE C C 176.040 0.5 1 662 97 97 PHE CA C 59.711 0.5 1 663 97 97 PHE CB C 38.379 0.5 1 664 97 97 PHE N N 124.640 0.1 1 665 98 98 HIS H H 7.784 0.05 1 666 98 98 HIS HA H 3.781 0.05 1 667 98 98 HIS HB2 H 3.034 0.05 1 668 98 98 HIS HB3 H 3.034 0.05 1 669 98 98 HIS C C 177.789 0.5 1 670 98 98 HIS CA C 61.334 0.5 1 671 98 98 HIS CB C 31.770 0.5 1 672 98 98 HIS N N 118.794 0.1 1 673 99 99 ASN H H 8.723 0.05 1 674 99 99 ASN HA H 4.360 0.05 1 675 99 99 ASN HB2 H 2.837 0.05 2 676 99 99 ASN HB3 H 2.697 0.05 2 677 99 99 ASN C C 177.260 0.5 1 678 99 99 ASN CA C 56.928 0.5 1 679 99 99 ASN CB C 39.190 0.5 1 680 99 99 ASN N N 116.137 0.1 1 681 100 100 LEU H H 7.488 0.05 1 682 100 100 LEU HA H 4.069 0.05 1 683 100 100 LEU HB2 H 1.909 0.05 2 684 100 100 LEU HB3 H 1.816 0.05 2 685 100 100 LEU C C 178.089 0.5 1 686 100 100 LEU CA C 58.088 0.5 1 687 100 100 LEU CB C 41.625 0.5 1 688 100 100 LEU N N 119.326 0.1 1 689 101 101 CYS H H 8.069 0.05 1 690 101 101 CYS HA H 3.186 0.05 1 691 101 101 CYS HB2 H 2.155 0.05 2 692 101 101 CYS HB3 H 0.629 0.05 2 693 101 101 CYS C C 175.464 0.5 1 694 101 101 CYS CA C 63.305 0.5 1 695 101 101 CYS CB C 25.510 0.5 1 696 101 101 CYS N N 117.466 0.1 1 697 102 102 GLN H H 7.859 0.05 1 698 102 102 GLN HA H 4.081 0.05 1 699 102 102 GLN HB2 H 1.986 0.05 1 700 102 102 GLN HB3 H 1.986 0.05 1 701 102 102 GLN C C 179.424 0.5 1 702 102 102 GLN CA C 60.175 0.5 1 703 102 102 GLN CB C 29.220 0.5 1 704 102 102 GLN N N 117.200 0.1 1 705 103 103 ARG H H 7.953 0.05 1 706 103 103 ARG HA H 4.039 0.05 1 707 103 103 ARG HB2 H 2.096 0.05 2 708 103 103 ARG C C 179.516 0.5 1 709 103 103 ARG CA C 60.407 0.5 1 710 103 103 ARG CB C 30.727 0.5 1 711 103 103 ARG N N 119.857 0.1 1 712 104 104 ALA H H 8.596 0.05 1 713 104 104 ALA HA H 3.122 0.05 1 714 104 104 ALA HB H 0.791 0.05 1 715 104 104 ALA C C 177.766 0.5 1 716 104 104 ALA CA C 55.189 0.5 1 717 104 104 ALA CB C 18.901 0.5 1 718 104 104 ALA N N 123.046 0.1 1 719 105 105 ALA H H 8.709 0.05 1 720 105 105 ALA HA H 3.554 0.05 1 721 105 105 ALA HB H 1.594 0.05 1 722 105 105 ALA C C 180.022 0.5 1 723 105 105 ALA CA C 56.697 0.5 1 724 105 105 ALA CB C 18.438 0.5 1 725 105 105 ALA N N 119.060 0.1 1 726 106 106 THR H H 7.989 0.05 1 727 106 106 THR CA C 69.098 0.5 1 728 106 106 THR N N 114.277 0.1 1 729 107 107 ALA H H 7.803 0.05 1 730 107 107 ALA HA H 4.013 0.05 1 731 107 107 ALA HB H 1.286 0.05 1 732 107 107 ALA C C 178.365 0.5 1 733 107 107 ALA CA C 55.769 0.5 1 734 107 107 ALA CB C 18.434 0.5 1 735 107 107 ALA N N 125.437 0.1 1 736 108 108 ALA H H 7.479 0.05 1 737 108 108 ALA HA H 4.053 0.05 1 738 108 108 ALA HB H 1.258 0.05 1 739 108 108 ALA C C 175.257 0.5 1 740 108 108 ALA CA C 52.407 0.5 1 741 108 108 ALA CB C 21.220 0.5 1 742 108 108 ALA N N 116.403 0.1 1 743 109 109 GLY H H 7.367 0.05 1 744 109 109 GLY HA2 H 4.039 0.05 2 745 109 109 GLY HA3 H 3.396 0.05 2 746 109 109 GLY C C 175.530 0.5 1 747 109 109 GLY CA C 45.567 0.5 1 748 109 109 GLY N N 103.117 0.1 1 749 110 110 TYR H H 6.986 0.05 1 750 110 110 TYR C C 175.096 0.5 1 751 110 110 TYR CA C 57.044 0.5 1 752 110 110 TYR CB C 39.886 0.5 1 753 110 110 TYR N N 119.060 0.1 1 754 111 111 PRO HA H 4.425 0.05 1 755 111 111 PRO HB2 H 2.193 0.05 2 756 111 111 PRO HB3 H 2.036 0.05 2 757 111 111 PRO C C 176.782 0.5 1 758 111 111 PRO CA C 64.172 0.5 1 759 111 111 PRO CB C 32.835 0.5 1 760 112 112 ASP H H 8.527 0.05 1 761 112 112 ASP HA H 4.681 0.05 1 762 112 112 ASP HB2 H 2.795 0.05 2 763 112 112 ASP HB3 H 2.683 0.05 2 764 112 112 ASP C C 175.717 0.5 1 765 112 112 ASP CA C 54.378 0.5 1 766 112 112 ASP CB C 41.393 0.5 1 767 112 112 ASP N N 117.731 0.1 1 768 113 113 PHE H H 7.456 0.05 1 769 113 113 PHE HA H 4.625 0.05 1 770 113 113 PHE HB2 H 2.921 0.05 2 771 113 113 PHE HB3 H 2.739 0.05 2 772 113 113 PHE C C 174.658 0.5 1 773 113 113 PHE CA C 57.392 0.5 1 774 113 113 PHE CB C 39.770 0.5 1 775 113 113 PHE N N 120.389 0.1 1 776 114 114 GLN H H 8.462 0.05 1 777 114 114 GLN C C 171.712 0.5 1 778 114 114 GLN CA C 52.523 0.5 1 779 114 114 GLN CB C 30.623 0.5 1 780 114 114 GLN N N 129.689 0.1 1 781 115 115 PRO HA H 3.549 0.05 1 782 115 115 PRO HB2 H 1.572 0.05 2 783 115 115 PRO C C 175.904 0.5 1 784 115 115 PRO CA C 62.671 0.5 1 785 115 115 PRO CB C 33.313 0.5 1 786 116 116 ASP H H 8.370 0.05 1 787 116 116 ASP HA H 4.576 0.05 1 788 116 116 ASP HB2 H 2.924 0.05 2 789 116 116 ASP HB3 H 2.398 0.05 2 790 116 116 ASP C C 174.801 0.5 1 791 116 116 ASP CA C 53.216 0.5 1 792 116 116 ASP CB C 42.145 0.5 1 793 116 116 ASP N N 118.609 0.1 1 794 117 117 ALA H H 7.456 0.05 1 795 117 117 ALA HA H 4.676 0.05 1 796 117 117 ALA HB H 0.630 0.05 1 797 117 117 ALA C C 175.458 0.5 1 798 117 117 ALA CA C 53.117 0.5 1 799 117 117 ALA CB C 22.671 0.5 1 800 117 117 ALA N N 121.797 0.1 1 801 118 118 CYS H H 8.177 0.05 1 802 118 118 CYS C C 172.213 0.5 1 803 118 118 CYS CA C 57.630 0.5 1 804 118 118 CYS CB C 29.161 0.5 1 805 118 118 CYS N N 123.392 0.1 1 806 119 119 LEU H H 8.471 0.05 1 807 119 119 LEU CA C 54.612 0.5 1 808 119 119 LEU CB C 34.557 0.5 1 809 119 119 LEU N N 115.340 0.1 1 810 121 121 ASN H H 10.784 0.05 1 811 121 121 ASN HA H 6.988 0.05 1 812 121 121 ASN HB2 H 5.576 0.05 2 813 121 121 ASN HB3 H 5.137 0.05 2 814 121 121 ASN CA C 54.610 0.5 1 815 121 121 ASN CB C 47.885 0.5 1 816 121 121 ASN N N 125.703 0.1 1 817 122 122 ARG H H 10.922 0.05 1 818 122 122 ARG HA H 5.841 0.05 1 819 122 122 ARG HB2 H 2.006 0.05 2 820 122 122 ARG HB3 H 1.400 0.05 2 821 122 122 ARG HG2 H 3.129 0.05 2 822 122 122 ARG HG3 H 3.009 0.05 2 823 122 122 ARG HD2 H 2.891 0.05 2 824 122 122 ARG HD3 H 2.671 0.05 2 825 122 122 ARG C C 175.671 0.5 1 826 122 122 ARG CA C 56.697 0.5 1 827 122 122 ARG CB C 34.553 0.5 1 828 122 122 ARG CD C 43.418 0.5 1 829 122 122 ARG N N 124.109 0.1 1 830 123 123 TYR H H 10.564 0.05 1 831 123 123 TYR HA H 5.372 0.05 1 832 123 123 TYR HB2 H 4.037 0.05 2 833 123 123 TYR HB3 H 3.575 0.05 2 834 123 123 TYR C C 174.014 0.5 1 835 123 123 TYR CA C 58.552 0.5 1 836 123 123 TYR CB C 42.205 0.5 1 837 123 123 TYR N N 128.892 0.1 1 838 124 124 ALA H H 8.271 0.05 1 839 124 124 ALA C C 175.004 0.5 1 840 124 124 ALA CA C 51.132 0.5 1 841 124 124 ALA CB C 19.017 0.5 1 842 124 124 ALA N N 128.095 0.1 1 843 125 125 PRO HA H 4.294 0.05 1 844 125 125 PRO HB2 H 2.195 0.05 2 845 125 125 PRO HB3 H 2.140 0.05 2 846 125 125 PRO C C 177.782 0.5 1 847 125 125 PRO CA C 66.082 0.5 1 848 125 125 PRO CB C 31.862 0.5 1 849 126 126 GLY H H 10.102 0.05 1 850 126 126 GLY HA2 H 4.720 0.05 2 851 126 126 GLY HA3 H 3.778 0.05 2 852 126 126 GLY C C 174.313 0.5 1 853 126 126 GLY CA C 46.030 0.5 1 854 126 126 GLY N N 114.543 0.1 1 855 127 127 ALA H H 9.088 0.05 1 856 127 127 ALA HA H 4.974 0.05 1 857 127 127 ALA HB H 2.385 0.05 1 858 127 127 ALA C C 175.856 0.5 1 859 127 127 ALA CA C 54.030 0.5 1 860 127 127 ALA CB C 21.568 0.5 1 861 127 127 ALA N N 124.906 0.1 1 862 128 128 LYS H H 8.877 0.05 1 863 128 128 LYS HA H 5.643 0.05 1 864 128 128 LYS HB2 H 2.642 0.05 2 865 128 128 LYS HB3 H 1.818 0.05 2 866 128 128 LYS HG2 H 1.929 0.05 2 867 128 128 LYS HG3 H 1.717 0.05 2 868 128 128 LYS HD2 H 1.909 0.05 2 869 128 128 LYS HE2 H 3.185 0.05 2 870 128 128 LYS C C 173.715 0.5 1 871 128 128 LYS CA C 55.885 0.5 1 872 128 128 LYS CB C 37.799 0.5 1 873 128 128 LYS CG C 23.520 0.5 1 874 128 128 LYS CD C 30.330 0.5 1 875 128 128 LYS CE C 42.453 0.5 1 876 128 128 LYS N N 115.606 0.1 1 877 138 138 PRO HA H 4.596 0.05 1 878 138 138 PRO HB2 H 2.449 0.05 2 879 138 138 PRO HB3 H 1.947 0.05 2 880 138 138 PRO HG2 H 1.812 0.05 2 881 138 138 PRO HD2 H 3.920 0.05 2 882 138 138 PRO HD3 H 3.662 0.05 2 883 138 138 PRO C C 177.408 0.5 1 884 138 138 PRO CA C 65.325 0.5 1 885 138 138 PRO CB C 32.919 0.5 1 886 138 138 PRO CG C 27.233 0.5 1 887 138 138 PRO CD C 51.005 0.5 1 888 139 139 ASP H H 8.692 0.05 1 889 139 139 ASP HA H 5.202 0.05 1 890 139 139 ASP HB2 H 3.453 0.05 2 891 139 139 ASP HB3 H 2.455 0.05 2 892 139 139 ASP C C 177.168 0.5 1 893 139 139 ASP CA C 53.334 0.5 1 894 139 139 ASP CB C 41.857 0.5 1 895 139 139 ASP N N 117.997 0.1 1 896 140 140 LEU H H 9.101 0.05 1 897 140 140 LEU HA H 5.159 0.05 1 898 140 140 LEU HB2 H 2.657 0.05 2 899 140 140 LEU HB3 H 2.468 0.05 2 900 140 140 LEU HG H 2.268 0.05 1 901 140 140 LEU HD1 H 1.989 0.05 2 902 140 140 LEU HD2 H 2.559 0.05 2 903 140 140 LEU C C 178.066 0.5 1 904 140 140 LEU CA C 56.581 0.5 1 905 140 140 LEU CB C 41.973 0.5 1 906 140 140 LEU CG C 24.020 0.5 1 907 140 140 LEU CD1 C 27.457 0.5 1 908 140 140 LEU CD2 C 27.457 0.5 1 909 140 140 LEU N N 125.437 0.1 1 910 141 141 ARG H H 8.754 0.05 1 911 141 141 ARG HA H 4.599 0.05 1 912 141 141 ARG HB2 H 2.250 0.05 2 913 141 141 ARG C C 177.743 0.5 1 914 141 141 ARG CA C 58.783 0.5 1 915 141 141 ARG CB C 31.075 0.5 1 916 141 141 ARG CD C 43.584 0.5 1 917 141 141 ARG N N 118.794 0.1 1 918 142 142 ALA H H 7.424 0.05 1 919 142 142 ALA HA H 4.827 0.05 1 920 142 142 ALA HB H 1.822 0.05 1 921 142 142 ALA C C 174.497 0.5 1 922 142 142 ALA CA C 50.552 0.5 1 923 142 142 ALA CB C 20.525 0.5 1 924 142 142 ALA N N 124.640 0.1 1 925 147 147 VAL H H 10.100 0.05 1 926 147 147 VAL HA H 4.331 0.05 1 927 147 147 VAL HB H 2.192 0.05 1 928 147 147 VAL HG1 H 0.771 0.05 2 929 147 147 VAL HG2 H 0.959 0.05 2 930 147 147 VAL C C 175.139 0.5 1 931 147 147 VAL CA C 63.073 0.5 1 932 147 147 VAL CB C 35.480 0.5 1 933 147 147 VAL CG1 C 20.806 0.5 1 934 147 147 VAL N N 132.612 0.1 1 935 148 148 SER H H 8.985 0.05 1 936 148 148 SER HA H 5.248 0.05 1 937 148 148 SER HB2 H 4.280 0.05 2 938 148 148 SER HB3 H 3.920 0.05 2 939 148 148 SER C C 173.162 0.5 1 940 148 148 SER CA C 60.986 0.5 1 941 148 148 SER CB C 65.855 0.5 1 942 148 148 SER N N 124.640 0.1 1 943 149 149 LEU H H 9.359 0.05 1 944 149 149 LEU HA H 5.045 0.05 1 945 149 149 LEU C C 175.763 0.5 1 946 149 149 LEU CA C 54.494 0.5 1 947 149 149 LEU CB C 47.770 0.5 1 948 149 149 LEU N N 123.577 0.1 1 949 150 150 GLY H H 11.925 0.05 1 950 150 150 GLY HA2 H 4.446 0.05 2 951 150 150 GLY HA3 H 2.423 0.05 2 952 150 150 GLY C C 172.679 0.5 1 953 150 150 GLY CA C 46.842 0.5 1 954 150 150 GLY N N 115.871 0.1 1 955 151 151 LEU H H 7.041 0.05 1 956 151 151 LEU C C 173.922 0.5 1 957 151 151 LEU CA C 54.610 0.5 1 958 151 151 LEU CB C 41.973 0.5 1 959 151 151 LEU N N 123.046 0.1 1 960 152 152 PRO HA H 4.949 0.05 1 961 152 152 PRO HB2 H 2.376 0.05 2 962 152 152 PRO HB3 H 1.890 0.05 2 963 152 152 PRO HG2 H 2.286 0.05 2 964 152 152 PRO HG3 H 2.083 0.05 2 965 152 152 PRO HD2 H 3.849 0.05 2 966 152 152 PRO C C 176.287 0.5 1 967 152 152 PRO CA C 63.053 0.5 1 968 152 152 PRO CB C 32.624 0.5 1 969 152 152 PRO CG C 27.454 0.5 1 970 152 152 PRO CD C 50.533 0.5 1 971 153 153 ALA H H 8.365 0.05 1 972 153 153 ALA HA H 4.921 0.05 1 973 153 153 ALA HB H 1.413 0.05 1 974 153 153 ALA C C 174.843 0.5 1 975 153 153 ALA CA C 50.900 0.5 1 976 153 153 ALA CB C 24.350 0.5 1 977 153 153 ALA N N 119.591 0.1 1 978 154 154 ILE H H 9.377 0.05 1 979 154 154 ILE HA H 4.448 0.05 1 980 154 154 ILE HB H 1.739 0.05 1 981 154 154 ILE HG2 H 0.618 0.05 1 982 154 154 ILE HD1 H 0.394 0.05 1 983 154 154 ILE C C 173.553 0.5 1 984 154 154 ILE CA C 60.175 0.5 1 985 154 154 ILE CB C 36.987 0.5 1 986 154 154 ILE CG2 C 11.620 0.5 1 987 154 154 ILE CD1 C 17.960 0.5 1 988 154 154 ILE N N 120.920 0.1 1 989 155 155 PHE H H 8.924 0.05 1 990 155 155 PHE C C 173.277 0.5 1 991 155 155 PHE CA C 53.914 0.5 1 992 155 155 PHE CB C 42.321 0.5 1 993 155 155 PHE N N 129.955 0.1 1 994 156 156 GLN H H 7.035 0.05 1 995 156 156 GLN CA C 54.294 0.5 1 996 156 156 GLN CB C 30.609 0.5 1 997 156 156 GLN N N 123.392 0.1 1 998 158 158 GLY H H 7.597 0.05 1 999 158 158 GLY HA2 H 4.127 0.05 2 1000 158 158 GLY HA3 H 2.773 0.05 2 1001 158 158 GLY C C 171.504 0.5 1 1002 158 158 GLY CA C 45.219 0.5 1 1003 158 158 GLY N N 119.060 0.1 1 1004 159 159 GLY H H 8.074 0.05 1 1005 159 159 GLY CA C 44.060 0.5 1 1006 159 159 GLY N N 111.886 0.1 1 1007 162 162 ARG C C 175.543 0.5 1 1008 162 162 ARG CA C 59.129 0.5 1 1009 162 162 ARG CB C 29.936 0.5 1 1010 163 163 ASN H H 7.616 0.05 1 1011 163 163 ASN HA H 4.427 0.05 1 1012 163 163 ASN HB2 H 2.730 0.05 2 1013 163 163 ASN HB3 H 2.630 0.05 2 1014 163 163 ASN CA C 52.827 0.5 1 1015 163 163 ASN CB C 38.159 0.5 1 1016 163 163 ASN N N 110.371 0.1 1 1017 164 164 ASP H H 6.989 0.05 1 1018 164 164 ASP CA C 55.109 0.5 1 1019 164 164 ASP CB C 39.680 0.5 1 1020 164 164 ASP N N 122.063 0.1 1 1021 165 165 PRO HA H 3.974 0.05 1 1022 165 165 PRO HB2 H 2.082 0.05 2 1023 165 165 PRO HB3 H 1.579 0.05 2 1024 165 165 PRO HG2 H 1.886 0.05 2 1025 165 165 PRO HD2 H 3.353 0.05 2 1026 165 165 PRO C C 175.470 0.5 1 1027 165 165 PRO CA C 63.801 0.5 1 1028 165 165 PRO CB C 32.400 0.5 1 1029 165 165 PRO CG C 27.454 0.5 1 1030 165 165 PRO CD C 50.028 0.5 1 1031 166 166 LEU H H 7.842 0.05 1 1032 166 166 LEU HA H 3.924 0.05 1 1033 166 166 LEU HB2 H 1.089 0.05 2 1034 166 166 LEU HB3 H 0.331 0.05 2 1035 166 166 LEU HG H 1.135 0.05 1 1036 166 166 LEU HD1 H 0.151 0.05 2 1037 166 166 LEU HD2 H -0.170 0.05 2 1038 166 166 LEU C C 177.283 0.5 1 1039 166 166 LEU CA C 54.030 0.5 1 1040 166 166 LEU CB C 43.463 0.5 1 1041 166 166 LEU CG C 25.960 0.5 1 1042 166 166 LEU CD1 C 25.879 0.5 1 1043 166 166 LEU CD2 C 24.042 0.5 1 1044 166 166 LEU N N 119.326 0.1 1 1045 167 167 LYS H H 7.943 0.05 1 1046 167 167 LYS HA H 4.075 0.05 1 1047 167 167 LYS HB2 H 1.317 0.05 2 1048 167 167 LYS HG2 H 1.409 0.05 2 1049 167 167 LYS HG3 H 1.351 0.05 2 1050 167 167 LYS HD2 H 1.206 0.05 2 1051 167 167 LYS HD3 H 1.085 0.05 2 1052 167 167 LYS HE2 H 2.832 0.05 2 1053 167 167 LYS HE3 H 2.330 0.05 2 1054 167 167 LYS C C 174.866 0.5 1 1055 167 167 LYS CA C 55.769 0.5 1 1056 167 167 LYS CB C 34.553 0.5 1 1057 167 167 LYS CG C 29.618 0.5 1 1058 167 167 LYS CD C 32.279 0.5 1 1059 167 167 LYS CE C 41.589 0.5 1 1060 167 167 LYS N N 123.577 0.1 1 1061 168 168 ARG H H 8.016 0.05 1 1062 168 168 ARG HA H 4.192 0.05 1 1063 168 168 ARG HB2 H 1.342 0.05 2 1064 168 168 ARG HB3 H 1.160 0.05 2 1065 168 168 ARG C C 174.520 0.5 1 1066 168 168 ARG CA C 55.769 0.5 1 1067 168 168 ARG CB C 31.770 0.5 1 1068 168 168 ARG N N 121.983 0.1 1 1069 169 169 LEU H H 8.679 0.05 1 1070 169 169 LEU HA H 4.316 0.05 1 1071 169 169 LEU HB2 H 1.255 0.05 2 1072 169 169 LEU HB3 H 0.897 0.05 2 1073 169 169 LEU HG H 1.034 0.05 1 1074 169 169 LEU HD1 H 0.201 0.05 2 1075 169 169 LEU HD2 H 0.246 0.05 2 1076 169 169 LEU C C 173.991 0.5 1 1077 169 169 LEU CA C 53.334 0.5 1 1078 169 169 LEU CB C 43.944 0.5 1 1079 169 169 LEU CG C 27.290 0.5 1 1080 169 169 LEU CD1 C 24.963 0.5 1 1081 169 169 LEU CD2 C 24.963 0.5 1 1082 169 169 LEU N N 125.969 0.1 1 1083 170 170 LEU H H 8.496 0.05 1 1084 170 170 LEU HA H 4.639 0.05 1 1085 170 170 LEU HB2 H 1.803 0.05 2 1086 170 170 LEU HB3 H 1.174 0.05 2 1087 170 170 LEU C C 176.755 0.5 1 1088 170 170 LEU CA C 54.726 0.5 1 1089 170 170 LEU CB C 42.900 0.5 1 1090 170 170 LEU N N 124.906 0.1 1 1091 171 171 LEU H H 9.278 0.05 1 1092 171 171 LEU HA H 4.433 0.05 1 1093 171 171 LEU HB2 H 1.680 0.05 2 1094 171 171 LEU HB3 H 1.202 0.05 2 1095 171 171 LEU HD1 H -0.014 0.05 2 1096 171 171 LEU HD2 H -0.267 0.05 2 1097 171 171 LEU C C 176.132 0.5 1 1098 171 171 LEU CA C 54.378 0.5 1 1099 171 171 LEU CB C 43.016 0.5 1 1100 171 171 LEU CD1 C 22.000 0.5 1 1101 171 171 LEU CD2 C 26.040 0.5 1 1102 171 171 LEU N N 129.158 0.1 1 1103 172 172 GLU H H 9.128 0.05 1 1104 172 172 GLU HA H 4.681 0.05 1 1105 172 172 GLU HB2 H 2.194 0.05 2 1106 172 172 GLU HB3 H 1.859 0.05 2 1107 172 172 GLU C C 174.728 0.5 1 1108 172 172 GLU CA C 54.726 0.5 1 1109 172 172 GLU CB C 34.089 0.5 1 1110 172 172 GLU CG C 38.430 0.5 1 1111 172 172 GLU N N 124.640 0.1 1 1112 173 173 HIS H H 9.151 0.05 1 1113 173 173 HIS HA H 3.969 0.05 1 1114 173 173 HIS HB2 H 3.848 0.05 2 1115 173 173 HIS HB3 H 3.293 0.05 2 1116 173 173 HIS C C 175.763 0.5 1 1117 173 173 HIS CA C 60.291 0.5 1 1118 173 173 HIS CB C 31.770 0.5 1 1119 173 173 HIS N N 118.794 0.1 1 1120 174 174 GLY H H 8.827 0.05 1 1121 174 174 GLY HA2 H 4.039 0.05 2 1122 174 174 GLY HA3 H 2.753 0.05 2 1123 174 174 GLY C C 172.932 0.5 1 1124 174 174 GLY CA C 44.755 0.5 1 1125 174 174 GLY N N 113.480 0.1 1 1126 175 175 ASP H H 8.822 0.05 1 1127 175 175 ASP HA H 4.689 0.05 1 1128 175 175 ASP HB2 H 2.826 0.05 2 1129 175 175 ASP HB3 H 1.887 0.05 2 1130 175 175 ASP C C 175.062 0.5 1 1131 175 175 ASP CA C 56.697 0.5 1 1132 175 175 ASP CB C 42.321 0.5 1 1133 175 175 ASP N N 123.577 0.1 1 1134 176 176 VAL H H 7.782 0.05 1 1135 176 176 VAL C C 172.840 0.5 1 1136 176 176 VAL CA C 60.522 0.5 1 1137 176 176 VAL CB C 35.132 0.5 1 1138 176 176 VAL CG1 C 24.131 0.5 1 1139 176 176 VAL CG2 C 21.970 0.5 1 1140 176 176 VAL N N 119.591 0.1 1 1141 177 177 VAL H H 8.577 0.05 1 1142 177 177 VAL HA H 3.920 0.05 1 1143 177 177 VAL HB H 0.123 0.05 1 1144 177 177 VAL HG1 H -0.439 0.05 2 1145 177 177 VAL HG2 H -0.735 0.05 2 1146 177 177 VAL C C 172.909 0.5 1 1147 177 177 VAL CA C 60.291 0.5 1 1148 177 177 VAL CB C 33.509 0.5 1 1149 177 177 VAL CG1 C 21.596 0.5 1 1150 177 177 VAL CG2 C 21.280 0.5 1 1151 177 177 VAL N N 126.766 0.1 1 1152 178 178 VAL H H 8.029 0.05 1 1153 178 178 VAL C C 174.451 0.5 1 1154 178 178 VAL CA C 60.291 0.5 1 1155 178 178 VAL CB C 35.248 0.5 1 1156 178 178 VAL CG1 C 20.972 0.5 1 1157 178 178 VAL N N 126.500 0.1 1 1158 179 179 TRP H H 7.763 0.05 1 1159 179 179 TRP HA H 5.145 0.05 1 1160 179 179 TRP HB2 H 2.382 0.05 2 1161 179 179 TRP HB3 H 2.324 0.05 2 1162 179 179 TRP C C 172.748 0.5 1 1163 179 179 TRP CA C 57.624 0.5 1 1164 179 179 TRP CB C 32.930 0.5 1 1165 179 179 TRP N N 122.514 0.1 1 1166 180 180 GLY H H 7.334 0.05 1 1167 180 180 GLY HA2 H 4.246 0.05 2 1168 180 180 GLY HA3 H 3.913 0.05 2 1169 180 180 GLY C C 172.771 0.5 1 1170 180 180 GLY CA C 46.030 0.5 1 1171 180 180 GLY N N 104.711 0.1 1 1172 181 181 GLY H H 9.677 0.05 1 1173 181 181 GLY HA2 H 4.442 0.05 2 1174 181 181 GLY HA3 H 4.141 0.05 2 1175 181 181 GLY C C 178.478 0.5 1 1176 181 181 GLY CA C 47.770 0.5 1 1177 181 181 GLY N N 108.697 0.1 1 1178 182 182 GLU H H 9.733 0.05 1 1179 182 182 GLU HA H 4.453 0.05 1 1180 182 182 GLU HB2 H 2.372 0.05 2 1181 182 182 GLU HB3 H 2.207 0.05 2 1182 182 182 GLU HG2 H 2.658 0.05 2 1183 182 182 GLU HG3 H 2.571 0.05 2 1184 182 182 GLU C C 178.084 0.5 1 1185 182 182 GLU CA C 60.555 0.5 1 1186 182 182 GLU CB C 30.686 0.5 1 1187 182 182 GLU CG C 37.049 0.5 1 1188 182 182 GLU N N 129.423 0.1 1 1189 183 183 SER H H 8.147 0.05 1 1190 183 183 SER HA H 3.699 0.05 1 1191 183 183 SER HB2 H 3.386 0.05 2 1192 183 183 SER HB3 H 3.259 0.05 2 1193 183 183 SER C C 176.600 0.5 1 1194 183 183 SER CA C 58.674 0.5 1 1195 183 183 SER CB C 65.259 0.5 1 1196 183 183 SER N N 110.557 0.1 1 1197 184 184 ARG H H 8.080 0.05 1 1198 184 184 ARG HA H 5.588 0.05 1 1199 184 184 ARG HB2 H 3.354 0.05 2 1200 184 184 ARG HB3 H 3.156 0.05 2 1201 184 184 ARG HG2 H 1.500 0.05 2 1202 184 184 ARG C C 180.912 0.5 1 1203 184 184 ARG CA C 60.438 0.5 1 1204 184 184 ARG CB C 32.803 0.5 1 1205 184 184 ARG CG C 26.930 0.5 1 1206 184 184 ARG N N 122.514 0.1 1 1207 185 185 LEU H H 10.880 0.05 1 1208 185 185 LEU C C 178.153 0.5 1 1209 185 185 LEU CA C 57.027 0.5 1 1210 185 185 LEU CB C 44.210 0.5 1 1211 185 185 LEU N N 120.654 0.1 1 1212 186 186 PHE H H 9.428 0.05 1 1213 186 186 PHE C C 181.329 0.5 1 1214 186 186 PHE CA C 58.321 0.5 1 1215 186 186 PHE CB C 36.448 0.5 1 1216 186 186 PHE N N 120.920 0.1 1 1217 188 188 HIS H H 8.122 0.05 1 1218 188 188 HIS HA H 4.211 0.05 1 1219 188 188 HIS C C 175.302 0.5 1 1220 188 188 HIS CA C 56.675 0.5 1 1221 188 188 HIS CB C 29.393 0.5 1 1222 188 188 HIS N N 114.011 0.1 1 1223 189 189 GLY H H 6.969 0.05 1 1224 189 189 GLY HA2 H 3.855 0.05 2 1225 189 189 GLY HA3 H 3.030 0.05 2 1226 189 189 GLY C C 169.992 0.5 1 1227 189 189 GLY CA C 45.150 0.5 1 1228 189 189 GLY N N 107.900 0.1 1 1229 190 190 ILE H H 7.392 0.05 1 1230 190 190 ILE C C 174.977 0.5 1 1231 190 190 ILE CA C 56.087 0.5 1 1232 190 190 ILE CB C 39.858 0.5 1 1233 190 190 ILE N N 117.731 0.1 1 1234 192 192 PRO HA H 4.763 0.05 1 1235 192 192 PRO HB2 H 2.280 0.05 2 1236 192 192 PRO C C 178.449 0.5 1 1237 192 192 PRO CA C 64.286 0.5 1 1238 192 192 PRO CB C 31.649 0.5 1 1239 192 192 PRO CD C 49.703 0.5 1 1240 193 193 LEU H H 8.953 0.05 1 1241 193 193 LEU HA H 4.447 0.05 1 1242 193 193 LEU HB2 H 2.415 0.05 2 1243 193 193 LEU HB3 H 1.926 0.05 2 1244 193 193 LEU HG H 2.132 0.05 1 1245 193 193 LEU HD1 H 1.255 0.05 2 1246 193 193 LEU HD2 H 1.114 0.05 2 1247 193 193 LEU C C 179.034 0.5 1 1248 193 193 LEU CA C 57.498 0.5 1 1249 193 193 LEU CB C 44.562 0.5 1 1250 193 193 LEU CG C 28.310 0.5 1 1251 193 193 LEU CD1 C 26.800 0.5 1 1252 193 193 LEU CD2 C 27.300 0.5 1 1253 193 193 LEU N N 127.563 0.1 1 1254 194 194 LYS H H 9.168 0.05 1 1255 194 194 LYS HA H 4.453 0.05 1 1256 194 194 LYS HB2 H 2.201 0.05 2 1257 194 194 LYS C C 176.252 0.5 1 1258 194 194 LYS CA C 57.263 0.5 1 1259 194 194 LYS CB C 33.744 0.5 1 1260 194 194 LYS CG C 25.392 0.5 1 1261 194 194 LYS CD C 29.784 0.5 1 1262 194 194 LYS N N 129.955 0.1 1 1263 195 195 ALA H H 8.422 0.05 1 1264 195 195 ALA HA H 4.310 0.05 1 1265 195 195 ALA HB H 1.594 0.05 1 1266 195 195 ALA C C 177.574 0.5 1 1267 195 195 ALA CA C 53.500 0.5 1 1268 195 195 ALA CB C 19.867 0.5 1 1269 195 195 ALA N N 123.046 0.1 1 1270 196 196 GLY H H 7.612 0.05 1 1271 196 196 GLY HA2 H 4.182 0.05 1 1272 196 196 GLY HA3 H 4.182 0.05 1 1273 196 196 GLY C C 170.642 0.5 1 1274 196 196 GLY CA C 46.091 0.5 1 1275 196 196 GLY N N 107.103 0.1 1 1276 197 197 PHE H H 8.546 0.05 1 1277 197 197 PHE HA H 5.324 0.05 1 1278 197 197 PHE HB2 H 3.155 0.05 2 1279 197 197 PHE HB3 H 2.866 0.05 2 1280 197 197 PHE C C 174.258 0.5 1 1281 197 197 PHE CA C 57.851 0.5 1 1282 197 197 PHE CB C 43.269 0.5 1 1283 197 197 PHE N N 120.123 0.1 1 1284 198 198 HIS H H 8.384 0.05 1 1285 198 198 HIS C C 173.980 0.5 1 1286 198 198 HIS CA C 55.734 0.5 1 1287 198 198 HIS CB C 35.037 0.5 1 1288 198 198 HIS N N 129.687 0.1 1 1289 199 199 PRO HA H 4.268 0.05 1 1290 199 199 PRO HB2 H 2.389 0.05 2 1291 199 199 PRO HB3 H 1.879 0.05 2 1292 199 199 PRO C C 177.973 0.5 1 1293 199 199 PRO CA C 65.543 0.5 1 1294 199 199 PRO CB C 32.957 0.5 1 1295 199 199 PRO CG C 27.396 0.5 1 1296 199 199 PRO CD C 50.028 0.5 1 1297 200 200 LEU H H 9.800 0.05 1 1298 200 200 LEU HA H 4.808 0.05 1 1299 200 200 LEU HB2 H 1.821 0.05 1 1300 200 200 LEU HB3 H 1.821 0.05 1 1301 200 200 LEU C C 178.501 0.5 1 1302 200 200 LEU CA C 56.439 0.5 1 1303 200 200 LEU CB C 44.210 0.5 1 1304 200 200 LEU CG C 26.067 0.5 1 1305 200 200 LEU N N 116.934 0.1 1 1306 201 201 THR H H 7.449 0.05 1 1307 201 201 THR C C 176.136 0.5 1 1308 201 201 THR CA C 62.907 0.5 1 1309 201 201 THR CB C 69.375 0.5 1 1310 201 201 THR N N 106.305 0.1 1 1311 202 202 THR H H 8.614 0.05 1 1312 202 202 THR HA H 4.825 0.05 1 1313 202 202 THR HB H 3.646 0.05 1 1314 202 202 THR HG2 H 1.467 0.05 1 1315 202 202 THR CA C 67.197 0.5 1 1316 202 202 THR CB C 67.493 0.5 1 1317 202 202 THR CG2 C 22.760 0.5 1 1318 202 202 THR N N 118.077 0.1 1 1319 203 203 ASP H H 9.173 0.05 1 1320 203 203 ASP HA H 5.155 0.05 1 1321 203 203 ASP HB2 H 3.345 0.05 2 1322 203 203 ASP HB3 H 2.792 0.05 2 1323 203 203 ASP C C 175.070 0.5 1 1324 203 203 ASP CA C 53.735 0.5 1 1325 203 203 ASP CB C 41.034 0.5 1 1326 203 203 ASP N N 123.943 0.1 1 1327 204 204 CYS H H 7.308 0.05 1 1328 204 204 CYS HA H 5.744 0.05 1 1329 204 204 CYS HB2 H 2.959 0.05 2 1330 204 204 CYS HB3 H 2.840 0.05 2 1331 204 204 CYS C C 174.768 0.5 1 1332 204 204 CYS CA C 57.380 0.5 1 1333 204 204 CYS CB C 32.685 0.5 1 1334 204 204 CYS N N 108.697 0.1 1 1335 205 205 ARG H H 9.088 0.05 1 1336 205 205 ARG HA H 5.733 0.05 1 1337 205 205 ARG HB2 H 2.312 0.05 2 1338 205 205 ARG HB3 H 2.094 0.05 2 1339 205 205 ARG HD2 H 2.767 0.05 2 1340 205 205 ARG HD3 H 3.647 0.05 2 1341 205 205 ARG C C 176.275 0.5 1 1342 205 205 ARG CA C 55.146 0.5 1 1343 205 205 ARG CB C 35.743 0.5 1 1344 205 205 ARG CD C 44.821 0.5 1 1345 205 205 ARG N N 123.046 0.1 1 1346 206 206 TYR H H 9.970 0.05 1 1347 206 206 TYR HA H 6.820 0.05 1 1348 206 206 TYR HB2 H 3.426 0.05 2 1349 206 206 TYR HB3 H 3.060 0.05 2 1350 206 206 TYR C C 175.139 0.5 1 1351 206 206 TYR CA C 57.968 0.5 1 1352 206 206 TYR CB C 43.974 0.5 1 1353 206 206 TYR N N 123.843 0.1 1 1354 207 207 ASN H H 10.985 0.05 1 1355 207 207 ASN HA H 7.110 0.05 1 1356 207 207 ASN HB2 H 5.111 0.05 2 1357 207 207 ASN HB3 H 4.915 0.05 2 1358 207 207 ASN C C 173.957 0.5 1 1359 207 207 ASN CA C 52.088 0.5 1 1360 207 207 ASN CB C 48.678 0.5 1 1361 207 207 ASN N N 121.717 0.1 1 1362 208 208 LEU H H 8.717 0.05 1 1363 208 208 LEU N N 122.329 0.1 1 1364 210 210 PHE HA H 4.638 0.05 1 1365 210 210 PHE CA C 57.095 0.5 1 1366 210 210 PHE CB C 42.601 0.5 1 1367 211 211 ARG H H 8.149 0.05 1 1368 211 211 ARG HA H 5.643 0.05 1 1369 211 211 ARG HB2 H 4.765 0.05 2 1370 211 211 ARG C C 174.699 0.5 1 1371 211 211 ARG CA C 54.323 0.5 1 1372 211 211 ARG CB C 35.507 0.5 1 1373 211 211 ARG N N 115.340 0.1 1 1374 212 212 GLN H H 9.788 0.05 1 1375 212 212 GLN HA H 4.481 0.05 1 1376 212 212 GLN C C 174.722 0.5 1 1377 212 212 GLN CA C 56.204 0.5 1 1378 212 212 GLN CB C 29.745 0.5 1 1379 212 212 GLN CG C 34.346 0.5 1 1380 212 212 GLN N N 121.452 0.1 1 1381 213 213 ALA H H 11.857 0.05 1 1382 213 213 ALA HA H 3.765 0.05 1 1383 213 213 ALA HB H -0.378 0.05 1 1384 213 213 ALA C C 176.206 0.5 1 1385 213 213 ALA CA C 53.264 0.5 1 1386 213 213 ALA CB C 19.044 0.5 1 1387 213 213 ALA N N 103.117 0.1 1 1388 214 214 GLY H H 9.007 0.05 1 1389 214 214 GLY HA2 H 4.006 0.05 2 1390 214 214 GLY HA3 H 3.351 0.05 2 1391 214 214 GLY C C 174.212 0.5 1 1392 214 214 GLY CA C 44.327 0.5 1 1393 214 214 GLY N N 109.697 0.1 1 1394 215 215 LYS H H 8.260 0.05 1 1395 215 215 LYS C C 176.391 0.5 1 1396 215 215 LYS CA C 56.322 0.5 1 1397 215 215 LYS CB C 34.332 0.5 1 1398 215 215 LYS N N 120.654 0.1 1 1399 216 216 LYS H H 8.582 0.05 1 1400 216 216 LYS CA C 57.027 0.5 1 1401 216 216 LYS CB C 33.626 0.5 1 1402 216 216 LYS N N 124.109 0.1 1 1403 217 217 GLU H H 8.521 0.05 1 1404 217 217 GLU CA C 57.304 0.5 1 1405 217 217 GLU CB C 31.010 0.5 1 1406 217 217 GLU N N 123.126 0.1 1 stop_ save_