data_19048 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII in Complex with R-Thiomandelic Acid ; _BMRB_accession_number 19048 _BMRB_flat_file_name bmr19048.str _Entry_type original _Submission_date 2013-02-20 _Accession_date 2013-02-20 _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 Karsisiotis 'Andreas Ioannis' . . 2 Damblon Christian F. . 3 Roberts Gordon CK . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 2476 "13C chemical shifts" 730 "15N chemical shifts" 231 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19047 'Metallo-Beta-Lactamase BcII' stop_ _Original_release_date 2013-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete 1H, 15N and 13C resonance assignments of Bacillus cereus metallo-beta-lactamase and its complex with the inhibitor R-thiomandelic acid' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23838816 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karsisiotis 'Andreas Ioannis' . . 2 Damblon Christian F. . 3 Roberts Gordon CK . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BcII _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BcII $BcII RTM $entity_RTM 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BcII _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BcII _Molecular_mass 24995.738 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 227 _Mol_residue_sequence ; SQKVEKTVIKNETGTISISQ LNKNVWVHTELGSFNGEAVP SNGLVLNTSKGLVLVDSSWD DKLTKELIEMVEKKFQKRVT DVIITHAHADRIGGIKTLKE RGIKAHSTALTAELAKKNGY EEPLGDLQTVTNLKFGNMKV ETFYPGKGHTEDNIVVWLPQ YNILVGGCLVKSTSAKDLGN VADAYVNEWSTSIENVLKRY RNINAVVPGHGEVGDKGLLL HTLDLLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLN 3 3 LYS 4 4 VAL 5 5 GLU 6 6 LYS 7 7 THR 8 8 VAL 9 9 ILE 10 10 LYS 11 11 ASN 12 12 GLU 13 13 THR 14 14 GLY 15 15 THR 16 16 ILE 17 17 SER 18 18 ILE 19 19 SER 20 20 GLN 21 21 LEU 22 22 ASN 23 23 LYS 24 24 ASN 25 25 VAL 26 26 TRP 27 27 VAL 28 28 HIS 29 29 THR 30 30 GLU 31 31 LEU 32 32 GLY 33 33 SER 34 34 PHE 35 35 ASN 36 36 GLY 37 37 GLU 38 38 ALA 39 39 VAL 40 40 PRO 41 41 SER 42 42 ASN 43 43 GLY 44 44 LEU 45 45 VAL 46 46 LEU 47 47 ASN 48 48 THR 49 49 SER 50 50 LYS 51 51 GLY 52 52 LEU 53 53 VAL 54 54 LEU 55 55 VAL 56 56 ASP 57 57 SER 58 58 SER 59 59 TRP 60 60 ASP 61 61 ASP 62 62 LYS 63 63 LEU 64 64 THR 65 65 LYS 66 66 GLU 67 67 LEU 68 68 ILE 69 69 GLU 70 70 MET 71 71 VAL 72 72 GLU 73 73 LYS 74 74 LYS 75 75 PHE 76 76 GLN 77 77 LYS 78 78 ARG 79 79 VAL 80 80 THR 81 81 ASP 82 82 VAL 83 83 ILE 84 84 ILE 85 85 THR 86 86 HIS 87 87 ALA 88 88 HIS 89 89 ALA 90 90 ASP 91 91 ARG 92 92 ILE 93 93 GLY 94 94 GLY 95 95 ILE 96 96 LYS 97 97 THR 98 98 LEU 99 99 LYS 100 100 GLU 101 101 ARG 102 102 GLY 103 103 ILE 104 104 LYS 105 105 ALA 106 106 HIS 107 107 SER 108 108 THR 109 109 ALA 110 110 LEU 111 111 THR 112 112 ALA 113 113 GLU 114 114 LEU 115 115 ALA 116 116 LYS 117 117 LYS 118 118 ASN 119 119 GLY 120 120 TYR 121 121 GLU 122 122 GLU 123 123 PRO 124 124 LEU 125 125 GLY 126 126 ASP 127 127 LEU 128 128 GLN 129 129 THR 130 130 VAL 131 131 THR 132 132 ASN 133 133 LEU 134 134 LYS 135 135 PHE 136 136 GLY 137 137 ASN 138 138 MET 139 139 LYS 140 140 VAL 141 141 GLU 142 142 THR 143 143 PHE 144 144 TYR 145 145 PRO 146 146 GLY 147 147 LYS 148 148 GLY 149 149 HIS 150 150 THR 151 151 GLU 152 152 ASP 153 153 ASN 154 154 ILE 155 155 VAL 156 156 VAL 157 157 TRP 158 158 LEU 159 159 PRO 160 160 GLN 161 161 TYR 162 162 ASN 163 163 ILE 164 164 LEU 165 165 VAL 166 166 GLY 167 167 GLY 168 168 CYS 169 169 LEU 170 170 VAL 171 171 LYS 172 172 SER 173 173 THR 174 174 SER 175 175 ALA 176 176 LYS 177 177 ASP 178 178 LEU 179 179 GLY 180 180 ASN 181 181 VAL 182 182 ALA 183 183 ASP 184 184 ALA 185 185 TYR 186 186 VAL 187 187 ASN 188 188 GLU 189 189 TRP 190 190 SER 191 191 THR 192 192 SER 193 193 ILE 194 194 GLU 195 195 ASN 196 196 VAL 197 197 LEU 198 198 LYS 199 199 ARG 200 200 TYR 201 201 ARG 202 202 ASN 203 203 ILE 204 204 ASN 205 205 ALA 206 206 VAL 207 207 VAL 208 208 PRO 209 209 GLY 210 210 HIS 211 211 GLY 212 212 GLU 213 213 VAL 214 214 GLY 215 215 ASP 216 216 LYS 217 217 GLY 218 218 LEU 219 219 LEU 220 220 LEU 221 221 HIS 222 222 THR 223 223 LEU 224 224 ASP 225 225 LEU 226 226 LEU 227 227 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19047 BcII 100.00 227 100.00 100.00 5.62e-161 PDB 1BC2 "Zn-Dependent Metallo-Beta-Lactamase From Bacillus Cereus" 100.00 227 100.00 100.00 5.62e-161 PDB 1BMC "Structure Of A Zinc Metallo-Beta-Lactamase From Bacillus Cereus" 97.36 221 100.00 100.00 8.28e-157 PDB 1BVT "Metallo-Beta-Lactamase From Bacillus Cereus 569H9" 100.00 227 100.00 100.00 5.62e-161 PDB 1DXK "Metallo-beta-lactamase From Bacillus Cereus 569/h/9 C168s Mutant" 100.00 227 99.56 99.56 1.82e-159 PDB 1MQO "Metallo-Beta-Lactamase Bcii Cd Substituted From Bacillus Cereus At 1.35 Angstroms Resolution" 100.00 227 100.00 100.00 5.62e-161 PDB 2BC2 "Metallo Beta-Lactamase Ii From Bacillus Cereus 569H9 AT Ph 6.0, Trigonal Crystal Form" 100.00 227 99.56 99.56 3.25e-159 PDB 2BFK "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph7 Using 20mm Znso4 In Buffer. 1mm Dtt Was Used " 100.00 227 99.56 99.56 1.26e-159 PDB 2BFL "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph5 Using 20mm Znso4 In Buffer. 1mm Dtt Was Used " 100.00 227 99.56 99.56 1.26e-159 PDB 2BFZ "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph4.5 Using 20mm Znso4 In Buffer. 1mm Dtt Was Use" 100.00 227 99.12 99.12 7.85e-158 PDB 2BG2 "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph4.5 Using 20mm Znso4 In The Buffer. 1mm Dtt And" 100.00 227 99.56 99.56 1.26e-159 PDB 2BG6 "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph5 Using 20 Micromolar Znso4 In The Buffer. 1mm " 100.00 227 99.12 99.12 7.85e-158 PDB 2BG7 "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph4.5 Using 20 Micromolar Znso4 In The Buffer. 1m" 100.00 227 99.12 99.12 7.85e-158 PDB 2BG8 "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph4.5 Using 20 Micromolar Znso4 In The Buffer. 1m" 100.00 227 99.56 99.56 1.26e-159 PDB 2BGA "Bacillus Cereus Metallo-Beta-Lactamase (Bcii) Arg (121) Cys Mutant. Solved At Ph7 Using 20 Micromolar Znso4 In The Buffer. 1mm " 100.00 227 99.12 99.12 7.85e-158 PDB 2M5C "Solution Structure Of The Bacillus Cereus Metallo-beta-lactamase Bcii" 100.00 227 100.00 100.00 5.62e-161 PDB 2M5D "Solution Structure Of The Bacillus Cereus Metallo-beta-lactamase Bcii In Complex With R-thiomandelic Acid" 100.00 227 100.00 100.00 5.62e-161 PDB 2NXA "Structure Of Zn-Dependent Metallo-Beta-Lactamase From Bacillus Cereus R121h, C221d Double Mutant" 97.36 221 99.10 99.10 1.25e-153 PDB 2NYP "Structure Of Beta-Lactamase Ii From Bacillus Cereus. R121h, C221d Doble Mutant With Two Zinc Ions" 97.36 221 99.10 99.10 1.25e-153 PDB 2NZE "Structure Of Beta-lactamase Ii From Bacillus Cereus. R121h, C221s Double Mutant. Space Group P3121" 97.80 222 99.10 99.10 9.16e-155 PDB 2NZF "Structure Of Beta-Lactamase Ii From Bacillus Cereus. R121h, C221s Double Mutant. Space Group C2" 97.36 221 99.10 99.10 3.96e-154 PDB 2UYX "Metallo-Beta-Lactamase (1bc2) Single Point Mutant D120s" 100.00 228 99.56 99.56 3.32e-160 PDB 3BC2 "Metallo Beta-Lactamase Ii From Bacillus Cereus 569H9 AT Ph 6.0, Monoclinic Crystal Form" 100.00 227 99.56 99.56 3.25e-159 PDB 3FCZ "Adaptive Protein Evolution Grants Organismal Fitness By Improving Catalysis And Flexibility" 97.80 222 98.20 98.65 1.15e-154 PDB 3I11 "Cobalt-Substituted Metallo-Beta-Lactamase From Bacillus Cereus" 100.00 227 100.00 100.00 5.62e-161 PDB 3I13 "Bacillus Cereus Zn-dependent Metallo-beta-lactamase At Ph 5.8" 100.00 227 100.00 100.00 5.62e-161 PDB 3I15 "Cobalt-Substituted Metallo-Beta-Lactamase From Bacillus Cereus: Residue Cys168 Fully Oxidized" 100.00 227 99.56 99.56 3.25e-159 PDB 3KNR "Bacillus Cereus Metallo-beta-lactamase Cys221asp Mutant, 1 Mm Zn(ii)" 100.00 227 99.56 99.56 4.77e-159 PDB 3KNS "Bacillus Cereus Metallo-beta-lactamase Cys221asp Mutant, 20 Mm Zn(ii)" 100.00 227 99.56 99.56 4.77e-159 PDB 4C09 "Crystal Structure Of The Metallo-beta-lactamase Bcii" 100.00 227 99.56 100.00 2.41e-160 PDB 4C1C "Crystal Structure Of The Metallo-beta-lactamase Bcii With D-captopril" 100.00 227 100.00 100.00 5.62e-161 PDB 4C1H "Crystal Structure Of The Metallo-beta-lactamase Bcii With L-captopril" 100.00 227 100.00 100.00 5.62e-161 PDB 4NQ4 "Bacillus Cereus Zn-dependent Metallo-beta-lactamase At Ph 7" 97.80 222 100.00 100.00 2.26e-157 PDB 4NQ5 "Bacillus Cereus Zn-dependent Metallo-beta-lactamase At Ph 7 Complexed With Compound Cs319" 97.80 222 100.00 100.00 2.26e-157 PDB 4NQ6 "Bacillus Cereus Zn-dependent Metallo-beta-lactamase At Ph 7 Complexed With Compound L-cs319" 97.80 222 100.00 100.00 2.26e-157 PDB 4NQ7 "Bacillus Cereus Zn-dependent Metallo-beta-lactamase At Ph 7 Complexed With Compound D-vc26" 97.80 222 100.00 100.00 2.26e-157 PDB 4TYT "Crystal Structure Of Bcii Metallo-beta-lactamase In Complex With Ml302f" 100.00 227 100.00 100.00 5.62e-161 EMBL CGG57718 "Beta-lactamase 2 precursor [Streptococcus pneumoniae]" 100.00 257 99.12 99.56 7.61e-160 EMBL COF89432 "Beta-lactamase 2 precursor [Streptococcus pneumoniae]" 100.00 257 99.12 99.56 7.61e-160 EMBL COP86624 "Beta-lactamase 2 precursor [Streptococcus pneumoniae]" 100.00 257 99.12 99.56 7.61e-160 EMBL COR95834 "Beta-lactamase 2 precursor [Streptococcus pneumoniae]" 100.00 257 99.12 99.56 7.61e-160 EMBL CRG01336 "Beta-lactamase 2 precursor [Streptococcus pneumoniae]" 100.00 257 99.12 99.56 7.61e-160 GB AAA22276 "pre-beta-lactamase II (EC 3.5.2.6) [Bacillus cereus]" 100.00 257 100.00 100.00 3.16e-161 GB AGE79265 "Beta-lactamase 2 [Bacillus thuringiensis serovar kurstaki str. HD73]" 100.00 257 98.24 99.56 2.90e-158 GB AHX19465 "beta-lactamase [Bacillus bombysepticus str. Wang]" 100.00 257 99.12 99.56 7.61e-160 GB AHZ52262 "beta-lactamase II [Bacillus thuringiensis serovar kurstaki str. YBT-1520]" 100.00 257 98.24 99.56 2.90e-158 GB AIA18213 "BCII_beta_lactamase [uncultured bacterium]" 100.00 257 98.68 100.00 5.86e-160 REF WP_000742467 "BCII family subclass B1 metallo-beta-lactamase [Bacillus cereus]" 100.00 257 99.12 100.00 3.66e-160 REF WP_000742468 "BCII family subclass B1 metallo-beta-lactamase [Bacillus cereus]" 100.00 257 100.00 100.00 3.16e-161 REF WP_000742469 "BCII family subclass B1 metallo-beta-lactamase [Bacillus cereus]" 100.00 257 99.56 100.00 1.43e-160 REF WP_000742470 "BCII family subclass B1 metallo-beta-lactamase [Bacillus cereus]" 100.00 257 98.24 99.56 2.35e-159 REF WP_000742471 "BCII family subclass B1 metallo-beta-lactamase [Bacillus cereus]" 100.00 257 99.56 100.00 1.53e-160 SP P04190 "RecName: Full=Beta-lactamase 2; AltName: Full=Beta-lactamase II; AltName: Full=Cephalosporinase; AltName: Full=Penicillinase; F" 100.00 257 100.00 100.00 3.16e-161 stop_ save_ ############# # Ligands # ############# save_RTM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide _BMRB_code RTM _PDB_code RTM _Molecular_mass 311.421 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? C13 C13 C . 0 . ? C15 C15 C . 0 . ? C17 C17 C . 0 . ? C16 C16 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C14 C14 C . 0 . ? C12 C12 C . 0 . ? O1 O1 O . 0 . ? C11 C11 C . 0 . ? C9 C9 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N2 N2 N . 0 . ? H4 H4 H . 0 . ? H10 H10 H . 0 . ? H10A H10A H . 0 . ? H13 H13 H . 0 . ? H13A H13A H . 0 . ? H13B H13B H . 0 . ? H15 H15 H . 0 . ? H15A H15A H . 0 . ? H17 H17 H . 0 . ? H17A H17A H . 0 . ? H16 H16 H . 0 . ? H16A H16A H . 0 . ? H18 H18 H . 0 . ? H18A H18A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H14 H14 H . 0 . ? H11 H11 H . 0 . ? H11A H11A H . 0 . ? H9 H9 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? HN2 HN2 H . 0 . ? HN2A HN2A 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 C7 N1 ? ? SING N1 C6 ? ? SING C12 N3 ? ? SING C14 N3 ? ? SING N3 C13 ? ? SING C5 C4 ? ? DOUB C4 C1 ? ? SING C4 H4 ? ? DOUB C6 C5 ? ? SING C9 C5 ? ? SING C6 C3 ? ? SING N2 C7 ? ? SING C7 C8 ? ? SING C10 C8 ? ? DOUB C8 C9 ? ? SING C11 C10 ? ? SING C10 H10 ? ? SING C10 H10A ? ? SING C13 H13 ? ? SING C13 H13A ? ? SING C13 H13B ? ? SING C14 C15 ? ? SING C16 C15 ? ? SING C15 H15 ? ? SING C15 H15A ? ? SING C18 C17 ? ? SING C17 C16 ? ? SING C17 H17 ? ? SING C17 H17A ? ? SING C16 H16 ? ? SING C16 H16A ? ? SING C18 C19 ? ? SING C18 H18 ? ? SING C18 H18A ? ? SING C19 C14 ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C14 H14 ? ? DOUB O1 C12 ? ? SING C12 C11 ? ? SING C11 H11 ? ? SING C11 H11A ? ? SING C9 H9 ? ? SING C2 C1 ? ? SING C1 H1 ? ? DOUB C3 C2 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING N2 HN2 ? ? SING N2 HN2A ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _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 $BcII Firmicutes 1396 Bacteria . Bacillus cereus 569/H 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 $BcII 'recombinant technology' . Escherichia coli . pET9a/BCII stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'BcII(15N)-R-Thiomandelic Acid ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BcII 1 mM '[U-99% 15N]' 'R-Thiomandelic Acid' 1 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'BcII(13C,15N)-R-Thiomandelic Acid ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BcII 1 mM '[U-99% 13C; U-99% 15N]' 'R-Thiomandelic Acid' 1 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'automated NOE assignment' 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task validation stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task validation stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker Avance DRX 800 MHz with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance DRX 600 MHz with cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance DRX 600 MHz' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 120 . mM pH 6.4 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'External DSS.' 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details ; Intraresidual, i+1 and i-1 assignments directly in the NOESY spectra were used to generate the chemical shift lists in order to minimize chemical shift deviation during subsequent NMR structural calculations. ; loop_ _Experiment_label '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BcII _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 3 3 LYS H H 8.477 0.000 1 2 3 3 LYS HA H 4.405 0.001 1 3 3 3 LYS CA C 56.151 0.199 1 4 4 4 VAL H H 8.249 0.000 1 5 4 4 VAL HA H 4.189 0.001 1 6 4 4 VAL HB H 2.090 0.000 1 7 4 4 VAL HG1 H 0.970 0.004 2 8 4 4 VAL CA C 62.161 0.013 1 9 4 4 VAL CG1 C 21.130 0.000 1 10 5 5 GLU HA H 4.400 0.000 1 11 5 5 GLU HB2 H 2.081 0.002 1 12 5 5 GLU HB3 H 1.964 0.000 1 13 5 5 GLU HG2 H 2.291 0.000 1 14 5 5 GLU CA C 56.208 0.000 1 15 5 5 GLU CB C 30.651 0.001 1 16 6 6 LYS H H 8.391 0.000 1 17 6 6 LYS HA H 4.461 0.004 1 18 6 6 LYS HB2 H 1.892 0.000 1 19 6 6 LYS HB3 H 1.800 0.000 1 20 6 6 LYS HG2 H 1.538 0.000 1 21 6 6 LYS HG3 H 1.444 0.001 1 22 6 6 LYS CA C 56.066 0.035 1 23 6 6 LYS CB C 33.256 0.000 1 24 7 7 THR H H 8.378 0.003 1 25 7 7 THR HA H 4.325 0.008 1 26 7 7 THR HB H 4.087 0.003 1 27 7 7 THR HG2 H 1.349 0.005 1 28 7 7 THR CA C 63.394 0.016 1 29 7 7 THR CB C 69.625 0.011 1 30 7 7 THR CG2 C 22.226 0.016 1 31 8 8 VAL H H 8.160 0.003 1 32 8 8 VAL HA H 5.177 0.005 1 33 8 8 VAL HB H 2.054 0.003 1 34 8 8 VAL HG1 H 1.027 0.014 2 35 8 8 VAL HG2 H 0.984 0.002 2 36 8 8 VAL CA C 61.341 0.033 1 37 8 8 VAL CB C 34.907 0.062 1 38 8 8 VAL CG1 C 21.208 0.023 1 39 8 8 VAL CG2 C 20.925 0.047 1 40 9 9 ILE H H 9.317 0.004 1 41 9 9 ILE HA H 4.512 0.004 1 42 9 9 ILE HB H 1.826 0.003 1 43 9 9 ILE HG12 H 1.585 0.002 1 44 9 9 ILE HG13 H 1.243 0.003 1 45 9 9 ILE HG2 H 0.896 0.001 1 46 9 9 ILE HD1 H 0.775 0.003 1 47 9 9 ILE CA C 60.353 0.084 1 48 9 9 ILE CB C 40.270 0.065 1 49 9 9 ILE CG1 C 27.501 0.062 1 50 9 9 ILE CG2 C 17.479 0.020 1 51 9 9 ILE CD1 C 13.902 0.115 1 52 10 10 LYS H H 8.585 0.005 1 53 10 10 LYS HA H 5.603 0.003 1 54 10 10 LYS HB2 H 2.056 0.002 1 55 10 10 LYS HB3 H 1.879 0.002 1 56 10 10 LYS HG2 H 1.594 0.004 1 57 10 10 LYS HG3 H 1.538 0.006 1 58 10 10 LYS HD2 H 1.767 0.004 2 59 10 10 LYS HD3 H 1.767 0.004 2 60 10 10 LYS HE2 H 3.048 0.005 2 61 10 10 LYS HE3 H 3.048 0.005 2 62 10 10 LYS CA C 54.527 0.022 1 63 10 10 LYS CB C 37.068 0.028 1 64 10 10 LYS CG C 24.814 0.022 1 65 10 10 LYS CD C 29.778 0.091 1 66 11 11 ASN H H 8.480 0.002 1 67 11 11 ASN HA H 4.827 0.002 1 68 11 11 ASN HB2 H 3.554 0.003 1 69 11 11 ASN HB3 H 3.146 0.005 1 70 11 11 ASN HD21 H 6.966 0.002 1 71 11 11 ASN HD22 H 8.224 0.001 1 72 11 11 ASN CA C 51.781 0.059 1 73 11 11 ASN CB C 37.655 0.039 1 74 12 12 GLU H H 8.954 0.002 1 75 12 12 GLU HA H 4.097 0.005 1 76 12 12 GLU HB2 H 2.203 0.001 1 77 12 12 GLU HB3 H 2.144 0.000 1 78 12 12 GLU HG2 H 2.428 0.005 1 79 12 12 GLU CA C 60.285 0.043 1 80 12 12 GLU CB C 29.696 0.019 1 81 12 12 GLU CG C 36.691 0.010 1 82 13 13 THR H H 7.458 0.002 1 83 13 13 THR HA H 4.349 0.003 1 84 13 13 THR HB H 4.501 0.002 1 85 13 13 THR HG2 H 1.338 0.002 1 86 13 13 THR CA C 61.505 0.010 1 87 13 13 THR CB C 69.555 0.025 1 88 13 13 THR CG2 C 22.342 0.000 1 89 14 14 GLY H H 7.697 0.001 1 90 14 14 GLY HA2 H 4.262 0.001 1 91 14 14 GLY HA3 H 3.667 0.001 1 92 14 14 GLY CA C 46.221 0.007 1 93 15 15 THR H H 8.184 0.018 1 94 15 15 THR HA H 4.224 0.002 1 95 15 15 THR HB H 4.567 0.002 1 96 15 15 THR HG2 H 1.291 0.003 1 97 15 15 THR CA C 63.060 0.090 1 98 15 15 THR CB C 70.027 0.044 1 99 15 15 THR CG2 C 23.005 0.011 1 100 16 16 ILE H H 7.896 0.004 1 101 16 16 ILE HA H 5.043 0.003 1 102 16 16 ILE HB H 1.451 0.003 1 103 16 16 ILE HG12 H 1.699 0.008 1 104 16 16 ILE HG13 H 1.064 0.007 1 105 16 16 ILE HG2 H 1.020 0.003 1 106 16 16 ILE HD1 H 0.911 0.003 1 107 16 16 ILE CA C 61.327 0.025 1 108 16 16 ILE CB C 41.857 0.000 1 109 16 16 ILE CG1 C 27.108 0.112 1 110 16 16 ILE CG2 C 18.013 0.013 1 111 16 16 ILE CD1 C 14.416 0.009 1 112 17 17 SER H H 9.189 0.001 1 113 17 17 SER HA H 5.620 0.004 1 114 17 17 SER HB2 H 3.779 0.004 1 115 17 17 SER HB3 H 3.759 0.006 1 116 17 17 SER CA C 56.386 0.010 1 117 17 17 SER CB C 66.695 0.009 1 118 18 18 ILE H H 9.456 0.019 1 119 18 18 ILE HA H 5.915 0.004 1 120 18 18 ILE HB H 2.104 0.002 1 121 18 18 ILE HG12 H 1.822 0.002 1 122 18 18 ILE HG13 H 1.176 0.006 1 123 18 18 ILE HG2 H 1.000 0.007 1 124 18 18 ILE HD1 H 0.476 0.002 1 125 18 18 ILE CA C 59.398 0.014 1 126 18 18 ILE CB C 40.734 0.020 1 127 18 18 ILE CG1 C 26.559 0.133 1 128 18 18 ILE CG2 C 18.026 0.001 1 129 18 18 ILE CD1 C 13.295 0.002 1 130 19 19 SER H H 9.407 0.001 1 131 19 19 SER HA H 5.696 0.001 1 132 19 19 SER HB2 H 3.857 0.002 1 133 19 19 SER HB3 H 3.805 0.005 1 134 19 19 SER CA C 56.332 0.011 1 135 19 19 SER CB C 65.676 0.044 1 136 20 20 GLN H H 8.378 0.002 1 137 20 20 GLN HA H 2.930 0.001 1 138 20 20 GLN HB2 H 1.415 0.011 1 139 20 20 GLN HB3 H -0.024 0.001 1 140 20 20 GLN HG3 H 0.943 0.003 1 141 20 20 GLN CA C 58.384 0.018 1 142 20 20 GLN CB C 29.037 0.007 1 143 21 21 LEU H H 8.653 0.003 1 144 21 21 LEU HA H 4.521 0.001 1 145 21 21 LEU HB2 H 1.433 0.006 1 146 21 21 LEU HB3 H 1.376 0.006 1 147 21 21 LEU HG H 1.557 0.007 1 148 21 21 LEU HD1 H 0.745 0.002 2 149 21 21 LEU HD2 H 0.760 0.001 2 150 21 21 LEU CA C 56.288 0.034 1 151 21 21 LEU CB C 42.822 0.078 1 152 21 21 LEU CG C 27.270 0.060 1 153 21 21 LEU CD1 C 24.708 0.043 1 154 21 21 LEU CD2 C 23.579 0.153 1 155 22 22 ASN H H 8.300 0.001 1 156 22 22 ASN HA H 4.484 0.000 1 157 22 22 ASN HB2 H 2.880 0.006 1 158 22 22 ASN HB3 H 2.707 0.002 1 159 22 22 ASN CA C 52.416 0.010 1 160 22 22 ASN CB C 39.386 0.143 1 161 23 23 LYS HA H 3.998 0.002 1 162 23 23 LYS HB2 H 1.978 0.002 1 163 23 23 LYS HB3 H 1.886 0.007 1 164 23 23 LYS HG2 H 1.584 0.000 1 165 23 23 LYS HG3 H 1.533 0.000 1 166 23 23 LYS CA C 60.115 0.017 1 167 23 23 LYS CB C 32.364 0.006 1 168 23 23 LYS CG C 24.767 0.000 1 169 24 24 ASN H H 8.401 0.003 1 170 24 24 ASN HA H 5.214 0.004 1 171 24 24 ASN HB2 H 3.489 0.003 1 172 24 24 ASN HB3 H 2.737 0.002 1 173 24 24 ASN HD21 H 7.037 0.005 1 174 24 24 ASN HD22 H 7.378 0.000 1 175 24 24 ASN CA C 54.183 0.101 1 176 24 24 ASN CB C 40.607 0.050 1 177 25 25 VAL H H 7.683 0.000 1 178 25 25 VAL HA H 4.889 0.003 1 179 25 25 VAL HB H 1.528 0.002 1 180 25 25 VAL HG1 H 0.763 0.001 2 181 25 25 VAL HG2 H 0.437 0.001 2 182 25 25 VAL CA C 62.557 0.019 1 183 25 25 VAL CB C 33.866 0.147 1 184 25 25 VAL CG1 C 22.799 0.019 1 185 25 25 VAL CG2 C 20.686 0.011 1 186 26 26 TRP H H 9.543 0.001 1 187 26 26 TRP HA H 5.391 0.003 1 188 26 26 TRP HB2 H 3.326 0.004 1 189 26 26 TRP HB3 H 2.961 0.009 1 190 26 26 TRP HD1 H 6.945 0.004 1 191 26 26 TRP HE1 H 10.459 0.000 1 192 26 26 TRP HE3 H 7.289 0.004 1 193 26 26 TRP HZ2 H 7.636 0.002 1 194 26 26 TRP HZ3 H 6.938 0.002 1 195 26 26 TRP HH2 H 7.167 0.003 1 196 26 26 TRP CA C 55.442 0.039 1 197 26 26 TRP CB C 31.048 0.054 1 198 26 26 TRP CD1 C 125.855 0.035 1 199 26 26 TRP CE3 C 120.785 0.003 1 200 26 26 TRP CZ2 C 114.824 0.041 1 201 26 26 TRP CZ3 C 121.876 0.036 1 202 26 26 TRP CH2 C 124.301 0.000 1 203 27 27 VAL H H 9.990 0.002 1 204 27 27 VAL HA H 4.849 0.005 1 205 27 27 VAL HB H 2.193 0.002 1 206 27 27 VAL HG1 H 1.014 0.000 2 207 27 27 VAL HG2 H 1.043 0.001 2 208 27 27 VAL CA C 61.778 0.011 1 209 27 27 VAL CB C 34.214 0.000 1 210 27 27 VAL CG1 C 22.778 0.010 1 211 27 27 VAL CG2 C 20.830 0.072 1 212 28 28 HIS H H 8.539 0.001 1 213 28 28 HIS HA H 5.792 0.003 1 214 28 28 HIS HB2 H 3.308 0.003 1 215 28 28 HIS HB3 H 2.599 0.001 1 216 28 28 HIS HD2 H 6.797 0.008 1 217 28 28 HIS HE1 H 8.735 0.000 1 218 28 28 HIS HE2 H 10.680 0.001 1 219 28 28 HIS CA C 53.735 0.024 1 220 28 28 HIS CB C 32.822 0.048 1 221 28 28 HIS CD2 C 117.369 0.037 1 222 28 28 HIS CE1 C 140.188 0.014 1 223 29 29 THR H H 9.426 0.001 1 224 29 29 THR HA H 6.150 0.003 1 225 29 29 THR HB H 3.768 0.002 1 226 29 29 THR HG2 H 1.315 0.001 1 227 29 29 THR CA C 61.191 0.002 1 228 29 29 THR CB C 72.886 0.002 1 229 29 29 THR CG2 C 21.597 0.026 1 230 30 30 GLU H H 8.932 0.000 1 231 30 30 GLU HA H 6.002 0.004 1 232 30 30 GLU HB2 H 2.536 0.000 1 233 30 30 GLU HB3 H 2.355 0.000 1 234 30 30 GLU HG2 H 2.543 0.000 1 235 30 30 GLU HG3 H 2.377 0.000 1 236 30 30 GLU CA C 54.716 0.004 1 237 30 30 GLU CG C 35.994 0.082 1 238 31 31 LEU H H 8.724 0.001 1 239 31 31 LEU HA H 4.670 0.003 1 240 31 31 LEU HB2 H 1.670 0.003 1 241 31 31 LEU HB3 H 1.483 0.003 1 242 31 31 LEU HG H 1.661 0.000 1 243 31 31 LEU HD1 H 0.925 0.002 2 244 31 31 LEU HD2 H 0.861 0.002 2 245 31 31 LEU CA C 53.856 0.048 1 246 31 31 LEU CB C 42.507 0.035 1 247 31 31 LEU CG C 26.977 0.062 1 248 31 31 LEU CD1 C 24.772 0.042 1 249 31 31 LEU CD2 C 24.064 0.014 1 250 32 32 GLY H H 8.197 0.001 1 251 32 32 GLY HA2 H 3.823 0.010 1 252 32 32 GLY HA3 H 1.737 0.001 1 253 32 32 GLY CA C 42.653 0.036 1 254 33 33 SER H H 7.519 0.002 1 255 33 33 SER HA H 4.927 0.003 1 256 33 33 SER HB2 H 3.606 0.001 1 257 33 33 SER HB3 H 3.505 0.001 1 258 33 33 SER CA C 56.653 0.007 1 259 33 33 SER CB C 63.986 0.017 1 260 34 34 PHE H H 8.754 0.001 1 261 34 34 PHE HA H 4.730 0.005 1 262 34 34 PHE HB2 H 2.973 0.007 1 263 34 34 PHE HB3 H 2.792 0.004 1 264 34 34 PHE HD1 H 7.290 0.002 3 265 34 34 PHE HD2 H 7.290 0.002 3 266 34 34 PHE HE1 H 7.378 0.004 3 267 34 34 PHE HE2 H 7.378 0.004 3 268 34 34 PHE CA C 57.640 0.015 1 269 34 34 PHE CB C 41.378 0.071 1 270 34 34 PHE CD2 C 132.082 0.039 1 271 34 34 PHE CE2 C 131.722 0.000 1 272 35 35 ASN HA H 4.270 0.001 1 273 35 35 ASN HB2 H 3.075 0.001 1 274 35 35 ASN HB3 H 2.459 0.001 1 275 35 35 ASN HD21 H 6.755 0.001 1 276 35 35 ASN HD22 H 7.425 0.000 1 277 35 35 ASN CA C 53.816 0.008 1 278 35 35 ASN CB C 37.514 0.048 1 279 36 36 GLY H H 8.494 0.002 1 280 36 36 GLY HA2 H 4.177 0.001 1 281 36 36 GLY HA3 H 3.587 0.004 1 282 36 36 GLY CA C 45.483 0.041 1 283 37 37 GLU H H 7.754 0.002 1 284 37 37 GLU HA H 4.624 0.001 1 285 37 37 GLU HB2 H 2.118 0.003 1 286 37 37 GLU HB3 H 2.011 0.001 1 287 37 37 GLU HG2 H 2.339 0.002 1 288 37 37 GLU HG3 H 2.252 0.001 1 289 37 37 GLU CA C 54.568 0.044 1 290 37 37 GLU CB C 32.392 0.000 1 291 37 37 GLU CG C 36.052 0.019 1 292 38 38 ALA H H 8.453 0.000 1 293 38 38 ALA HA H 4.914 0.001 1 294 38 38 ALA HB H 1.349 0.001 1 295 38 38 ALA CA C 51.302 0.021 1 296 38 38 ALA CB C 19.199 0.031 1 297 39 39 VAL H H 8.447 0.000 1 298 39 39 VAL HA H 4.789 0.002 1 299 39 39 VAL HB H 2.005 0.004 1 300 39 39 VAL HG1 H 1.303 0.003 2 301 39 39 VAL HG2 H 1.080 0.002 2 302 39 39 VAL CA C 58.905 0.050 1 303 39 39 VAL CB C 34.860 0.005 1 304 39 39 VAL CG1 C 21.713 0.027 1 305 39 39 VAL CG2 C 21.062 0.019 1 306 40 40 PRO HA H 5.799 0.002 1 307 40 40 PRO HB2 H 2.145 0.005 1 308 40 40 PRO HB3 H 2.411 0.004 1 309 40 40 PRO HG2 H 2.330 0.002 1 310 40 40 PRO HG3 H 2.142 0.002 1 311 40 40 PRO HD2 H 4.174 0.003 1 312 40 40 PRO HD3 H 3.802 0.003 1 313 40 40 PRO CA C 62.313 0.061 1 314 40 40 PRO CB C 32.383 0.058 1 315 40 40 PRO CG C 27.025 0.034 1 316 40 40 PRO CD C 50.967 0.016 1 317 41 41 SER H H 9.150 0.008 1 318 41 41 SER HA H 4.786 0.005 1 319 41 41 SER HB2 H 3.715 0.005 1 320 41 41 SER HB3 H 3.663 0.010 1 321 41 41 SER CA C 57.995 0.020 1 322 41 41 SER CB C 65.219 0.054 1 323 42 42 ASN H H 8.497 0.012 1 324 42 42 ASN HA H 6.324 0.003 1 325 42 42 ASN HB2 H 2.724 0.003 1 326 42 42 ASN HB3 H 2.487 0.003 1 327 42 42 ASN HD21 H 7.282 0.003 1 328 42 42 ASN CA C 51.229 0.034 1 329 42 42 ASN CB C 42.875 0.046 1 330 43 43 GLY H H 8.680 0.002 1 331 43 43 GLY HA2 H 4.091 0.001 1 332 43 43 GLY HA3 H 3.554 0.004 1 333 43 43 GLY CA C 44.119 0.038 1 334 44 44 LEU H H 9.087 0.002 1 335 44 44 LEU HA H 5.738 0.003 1 336 44 44 LEU HB2 H 1.773 0.001 1 337 44 44 LEU HB3 H 1.382 0.001 1 338 44 44 LEU HG H 1.868 0.005 1 339 44 44 LEU HD2 H 0.883 0.000 2 340 44 44 LEU CA C 53.088 0.015 1 341 44 44 LEU CB C 49.706 0.038 1 342 44 44 LEU CG C 27.535 0.047 1 343 44 44 LEU CD2 C 26.121 0.000 1 344 45 45 VAL H H 10.055 0.001 1 345 45 45 VAL HA H 4.574 0.004 1 346 45 45 VAL HB H 2.196 0.007 1 347 45 45 VAL HG1 H 1.036 0.004 2 348 45 45 VAL HG2 H 0.650 0.001 2 349 45 45 VAL CA C 62.195 0.031 1 350 45 45 VAL CB C 34.244 0.135 1 351 45 45 VAL CG1 C 21.192 0.067 1 352 45 45 VAL CG2 C 20.807 0.013 1 353 46 46 LEU H H 9.551 0.004 1 354 46 46 LEU HA H 5.150 0.003 1 355 46 46 LEU HB2 H 1.973 0.003 1 356 46 46 LEU HB3 H 1.360 0.003 1 357 46 46 LEU HG H 1.619 0.007 1 358 46 46 LEU HD1 H 0.964 0.010 2 359 46 46 LEU HD2 H 0.736 0.005 2 360 46 46 LEU CA C 52.895 0.022 1 361 46 46 LEU CB C 42.210 0.091 1 362 46 46 LEU CG C 27.085 0.033 1 363 46 46 LEU CD1 C 25.521 0.026 1 364 46 46 LEU CD2 C 24.633 0.076 1 365 47 47 ASN H H 8.851 0.003 1 366 47 47 ASN HA H 4.692 0.003 1 367 47 47 ASN HB2 H 2.990 0.011 1 368 47 47 ASN HB3 H 1.597 0.012 1 369 47 47 ASN HD21 H 7.150 0.000 1 370 47 47 ASN CA C 52.184 0.019 1 371 47 47 ASN CB C 37.987 0.099 1 372 48 48 THR H H 7.355 0.009 1 373 48 48 THR HA H 5.213 0.004 1 374 48 48 THR HB H 4.865 0.003 1 375 48 48 THR HG1 H 5.690 0.001 1 376 48 48 THR HG2 H 1.202 0.001 1 377 48 48 THR CA C 60.090 0.047 1 378 48 48 THR CB C 71.958 0.012 1 379 48 48 THR CG2 C 21.637 0.004 1 380 49 49 SER HA H 4.309 0.003 1 381 49 49 SER HB2 H 4.170 0.001 1 382 49 49 SER HB3 H 4.025 0.001 1 383 49 49 SER CA C 60.304 0.045 1 384 49 49 SER CB C 62.910 0.023 1 385 50 50 LYS H H 8.146 0.002 1 386 50 50 LYS HA H 4.717 0.005 1 387 50 50 LYS HB2 H 2.104 0.002 1 388 50 50 LYS HB3 H 1.646 0.002 1 389 50 50 LYS HG2 H 1.570 0.009 1 390 50 50 LYS HG3 H 1.496 0.004 1 391 50 50 LYS HD2 H 1.797 0.010 2 392 50 50 LYS HD3 H 1.797 0.010 2 393 50 50 LYS HE2 H 3.122 0.008 2 394 50 50 LYS HE3 H 3.122 0.008 2 395 50 50 LYS CA C 54.915 0.031 1 396 50 50 LYS CB C 33.337 0.035 1 397 50 50 LYS CG C 24.518 0.060 1 398 50 50 LYS CD C 28.677 0.000 1 399 51 51 GLY H H 7.324 0.005 1 400 51 51 GLY HA2 H 4.745 0.009 1 401 51 51 GLY HA3 H 3.916 0.001 1 402 51 51 GLY CA C 44.595 0.048 1 403 52 52 LEU H H 9.021 0.003 1 404 52 52 LEU HA H 5.201 0.003 1 405 52 52 LEU HB2 H 1.756 0.003 1 406 52 52 LEU HB3 H 0.894 0.005 1 407 52 52 LEU HG H 1.385 0.007 1 408 52 52 LEU HD1 H 0.719 0.003 2 409 52 52 LEU HD2 H 0.403 0.002 2 410 52 52 LEU CA C 53.686 0.045 1 411 52 52 LEU CB C 44.123 0.107 1 412 52 52 LEU CG C 26.663 0.124 1 413 52 52 LEU CD1 C 26.924 0.089 1 414 52 52 LEU CD2 C 23.158 0.009 1 415 53 53 VAL H H 8.604 0.008 1 416 53 53 VAL HA H 4.881 0.003 1 417 53 53 VAL HB H 1.558 0.001 1 418 53 53 VAL HG1 H 0.150 0.007 2 419 53 53 VAL HG2 H 0.189 0.000 2 420 53 53 VAL CA C 59.764 0.021 1 421 53 53 VAL CB C 34.605 0.007 1 422 53 53 VAL CG1 C 20.294 0.015 1 423 53 53 VAL CG2 C 18.925 0.005 1 424 54 54 LEU H H 8.580 0.000 1 425 54 54 LEU HA H 5.663 0.004 1 426 54 54 LEU HB2 H 1.971 0.003 1 427 54 54 LEU HB3 H 1.752 0.003 1 428 54 54 LEU HG H 1.835 0.002 1 429 54 54 LEU HD1 H 0.799 0.003 2 430 54 54 LEU HD2 H 0.726 0.003 2 431 54 54 LEU CA C 52.640 0.011 1 432 54 54 LEU CB C 43.750 0.049 1 433 54 54 LEU CG C 28.192 0.031 1 434 54 54 LEU CD1 C 24.529 0.025 1 435 54 54 LEU CD2 C 24.446 0.023 1 436 55 55 VAL H H 9.383 0.007 1 437 55 55 VAL HA H 4.390 0.005 1 438 55 55 VAL HB H 2.077 0.003 1 439 55 55 VAL HG1 H 1.046 0.003 2 440 55 55 VAL HG2 H 0.885 0.002 2 441 55 55 VAL CA C 64.123 0.015 1 442 55 55 VAL CB C 31.141 0.020 1 443 55 55 VAL CG1 C 22.898 0.087 1 444 55 55 VAL CG2 C 20.573 0.111 1 445 56 56 ASP H H 9.295 0.000 1 446 56 56 ASP HA H 4.671 0.005 1 447 56 56 ASP HB2 H 3.473 0.003 1 448 56 56 ASP HB3 H 2.608 0.003 1 449 56 56 ASP CA C 58.477 0.035 1 450 56 56 ASP CB C 41.676 0.036 1 451 57 57 SER H H 8.292 0.009 1 452 57 57 SER HA H 4.403 0.011 1 453 57 57 SER HB2 H 4.034 0.009 1 454 57 57 SER HB3 H 3.592 0.009 1 455 57 57 SER CA C 55.002 0.123 1 456 57 57 SER CB C 65.986 0.100 1 457 58 58 SER H H 7.694 0.001 1 458 58 58 SER HA H 4.451 0.001 1 459 58 58 SER HB2 H 3.517 0.001 1 460 58 58 SER HB3 H 3.297 0.002 1 461 58 58 SER CA C 57.535 0.017 1 462 58 58 SER CB C 64.055 0.010 1 463 59 59 TRP H H 7.501 0.011 1 464 59 59 TRP HA H 4.256 0.005 1 465 59 59 TRP HB2 H 3.568 0.006 1 466 59 59 TRP HB3 H 2.835 0.007 1 467 59 59 TRP HD1 H 7.136 0.003 1 468 59 59 TRP HE1 H 9.479 0.003 1 469 59 59 TRP HE3 H 7.561 0.001 1 470 59 59 TRP HZ2 H 7.233 0.001 1 471 59 59 TRP HZ3 H 6.677 0.002 1 472 59 59 TRP HH2 H 6.363 0.003 1 473 59 59 TRP CA C 58.455 0.023 1 474 59 59 TRP CB C 31.091 0.060 1 475 59 59 TRP CD1 C 126.797 0.064 1 476 59 59 TRP CE3 C 120.831 0.091 1 477 59 59 TRP CZ2 C 115.138 0.003 1 478 59 59 TRP CZ3 C 122.321 0.039 1 479 59 59 TRP CH2 C 123.786 0.018 1 480 60 60 ASP H H 7.353 0.002 1 481 60 60 ASP HA H 4.609 0.001 1 482 60 60 ASP HB2 H 3.285 0.003 1 483 60 60 ASP HB3 H 3.069 0.001 1 484 60 60 ASP CA C 52.535 0.016 1 485 60 60 ASP CB C 42.808 0.048 1 486 61 61 ASP H H 8.815 0.002 1 487 61 61 ASP HA H 4.589 0.002 1 488 61 61 ASP HB2 H 2.697 0.003 1 489 61 61 ASP HB3 H 2.587 0.004 1 490 61 61 ASP CA C 59.208 0.007 1 491 61 61 ASP CB C 42.248 0.029 1 492 62 62 LYS H H 8.207 0.005 1 493 62 62 LYS HA H 4.097 0.002 1 494 62 62 LYS HB2 H 2.000 0.007 2 495 62 62 LYS HB3 H 2.000 0.007 2 496 62 62 LYS HG2 H 1.569 0.008 1 497 62 62 LYS HG3 H 1.475 0.006 1 498 62 62 LYS HD2 H 1.785 0.006 2 499 62 62 LYS HD3 H 1.785 0.006 2 500 62 62 LYS HE2 H 3.098 0.000 2 501 62 62 LYS HE3 H 3.098 0.000 2 502 62 62 LYS CA C 60.055 0.205 1 503 62 62 LYS CB C 32.142 0.116 1 504 62 62 LYS CG C 25.219 0.060 1 505 62 62 LYS CD C 29.468 0.052 1 506 63 63 LEU H H 9.540 0.002 1 507 63 63 LEU HA H 4.212 0.005 1 508 63 63 LEU HB2 H 1.917 0.007 1 509 63 63 LEU HB3 H 1.439 0.005 1 510 63 63 LEU HG H 1.996 0.003 1 511 63 63 LEU HD1 H 1.168 0.002 2 512 63 63 LEU HD2 H 1.015 0.002 2 513 63 63 LEU CA C 57.786 0.023 1 514 63 63 LEU CB C 43.917 0.054 1 515 63 63 LEU CG C 27.807 0.011 1 516 63 63 LEU CD1 C 26.831 0.009 1 517 63 63 LEU CD2 C 23.323 0.032 1 518 64 64 THR H H 7.694 0.001 1 519 64 64 THR HA H 4.240 0.004 1 520 64 64 THR HB H 3.632 0.004 1 521 64 64 THR HG2 H 1.114 0.001 1 522 64 64 THR CA C 67.679 0.041 1 523 64 64 THR CB C 68.510 0.035 1 524 64 64 THR CG2 C 21.105 0.016 1 525 65 65 LYS H H 8.611 0.007 1 526 65 65 LYS HA H 3.685 0.004 1 527 65 65 LYS HB2 H 2.048 0.011 1 528 65 65 LYS HB3 H 1.994 0.003 1 529 65 65 LYS HG2 H 1.484 0.003 1 530 65 65 LYS HG3 H 1.361 0.005 1 531 65 65 LYS HD2 H 1.749 0.014 2 532 65 65 LYS HD3 H 1.749 0.014 2 533 65 65 LYS HE2 H 3.041 0.000 2 534 65 65 LYS HE3 H 3.041 0.000 2 535 65 65 LYS CA C 61.029 0.078 1 536 65 65 LYS CB C 32.490 0.036 1 537 65 65 LYS CG C 25.651 0.069 1 538 65 65 LYS CD C 29.863 0.000 1 539 66 66 GLU H H 7.582 0.004 1 540 66 66 GLU HA H 4.056 0.005 1 541 66 66 GLU HB2 H 2.093 0.005 1 542 66 66 GLU HB3 H 2.006 0.001 1 543 66 66 GLU HG2 H 2.314 0.008 1 544 66 66 GLU HG3 H 2.250 0.003 1 545 66 66 GLU CA C 59.828 0.040 1 546 66 66 GLU CB C 29.380 0.035 1 547 66 66 GLU CG C 37.070 0.006 1 548 67 67 LEU H H 8.488 0.003 1 549 67 67 LEU HA H 4.041 0.003 1 550 67 67 LEU HB2 H 2.140 0.007 1 551 67 67 LEU HB3 H 1.430 0.007 1 552 67 67 LEU HG H 1.144 0.003 1 553 67 67 LEU HD1 H 0.103 0.002 2 554 67 67 LEU HD2 H 0.653 0.004 2 555 67 67 LEU CA C 58.644 0.046 1 556 67 67 LEU CB C 41.629 0.067 1 557 67 67 LEU CG C 27.478 0.038 1 558 67 67 LEU CD1 C 24.717 0.020 1 559 67 67 LEU CD2 C 22.780 0.010 1 560 68 68 ILE H H 8.301 0.007 1 561 68 68 ILE HA H 3.440 0.001 1 562 68 68 ILE HB H 1.808 0.004 1 563 68 68 ILE HG12 H 1.717 0.002 1 564 68 68 ILE HG13 H 0.806 0.004 1 565 68 68 ILE HG2 H 0.784 0.003 1 566 68 68 ILE HD1 H 0.572 0.002 1 567 68 68 ILE CA C 65.421 0.018 1 568 68 68 ILE CB C 37.573 0.032 1 569 68 68 ILE CG1 C 29.627 0.029 1 570 68 68 ILE CG2 C 16.601 0.006 1 571 68 68 ILE CD1 C 14.069 0.022 1 572 69 69 GLU H H 8.322 0.000 1 573 69 69 GLU HA H 4.051 0.000 1 574 69 69 GLU HG2 H 2.578 0.002 1 575 69 69 GLU CG C 37.044 0.006 1 576 70 70 MET H H 8.430 0.002 1 577 70 70 MET HA H 4.058 0.005 1 578 70 70 MET HB2 H 2.321 0.004 1 579 70 70 MET HB3 H 2.171 0.003 1 580 70 70 MET HG2 H 2.703 0.001 1 581 70 70 MET HG3 H 2.251 0.002 1 582 70 70 MET HE H 1.884 0.001 1 583 70 70 MET CA C 59.758 0.000 1 584 70 70 MET CB C 33.781 0.047 1 585 70 70 MET CG C 32.128 0.046 1 586 70 70 MET CE C 17.000 0.002 1 587 71 71 VAL H H 8.478 0.001 1 588 71 71 VAL HA H 4.015 0.003 1 589 71 71 VAL HB H 2.279 0.003 1 590 71 71 VAL HG1 H 1.058 0.006 2 591 71 71 VAL HG2 H 1.145 0.003 2 592 71 71 VAL CA C 65.416 0.020 1 593 71 71 VAL CB C 30.979 0.006 1 594 71 71 VAL CG1 C 23.380 0.002 1 595 71 71 VAL CG2 C 19.818 0.029 1 596 72 72 GLU H H 8.827 0.002 1 597 72 72 GLU HA H 4.522 0.002 1 598 72 72 GLU HB2 H 2.038 0.004 1 599 72 72 GLU HB3 H 1.896 0.004 1 600 72 72 GLU HG2 H 3.043 0.005 1 601 72 72 GLU HG3 H 2.752 0.002 1 602 72 72 GLU CA C 60.104 0.100 1 603 72 72 GLU CB C 28.779 0.024 1 604 72 72 GLU CG C 38.658 0.036 1 605 73 73 LYS H H 7.682 0.006 1 606 73 73 LYS HA H 4.115 0.000 1 607 73 73 LYS HB2 H 1.917 0.000 2 608 73 73 LYS HB3 H 1.917 0.000 2 609 73 73 LYS HG2 H 1.535 0.000 1 610 73 73 LYS CA C 58.927 0.000 1 611 73 73 LYS CB C 32.395 0.000 1 612 73 73 LYS CG C 25.105 0.000 1 613 74 74 LYS HA H 3.933 0.002 1 614 74 74 LYS HB2 H 1.594 0.002 1 615 74 74 LYS HB3 H 1.170 0.000 1 616 74 74 LYS HG2 H 0.365 0.001 1 617 74 74 LYS HG3 H 0.112 0.002 1 618 74 74 LYS HD2 H 1.102 0.003 1 619 74 74 LYS HD3 H 0.909 0.002 1 620 74 74 LYS HE2 H 2.349 0.002 1 621 74 74 LYS HE3 H 2.224 0.001 1 622 74 74 LYS CA C 58.415 0.000 1 623 74 74 LYS CB C 31.427 0.038 1 624 74 74 LYS CD C 27.465 0.039 1 625 74 74 LYS CE C 42.266 0.026 1 626 75 75 PHE H H 8.154 0.001 1 627 75 75 PHE HA H 4.454 0.002 1 628 75 75 PHE HB2 H 3.139 0.004 1 629 75 75 PHE HB3 H 2.742 0.002 1 630 75 75 PHE HD1 H 7.382 0.003 3 631 75 75 PHE HD2 H 7.382 0.003 3 632 75 75 PHE HE1 H 6.700 0.002 3 633 75 75 PHE HE2 H 6.700 0.002 3 634 75 75 PHE HZ H 4.830 0.002 1 635 75 75 PHE CA C 58.593 0.016 1 636 75 75 PHE CB C 39.159 0.020 1 637 75 75 PHE CD1 C 132.305 0.023 1 638 75 75 PHE CE1 C 129.518 0.082 1 639 75 75 PHE CZ C 128.633 0.098 1 640 76 76 GLN H H 7.800 0.001 1 641 76 76 GLN HA H 3.974 0.003 1 642 76 76 GLN HB2 H 2.296 0.002 2 643 76 76 GLN HB3 H 2.296 0.002 2 644 76 76 GLN HG2 H 2.319 0.001 1 645 76 76 GLN HG3 H 2.269 0.002 1 646 76 76 GLN HE21 H 6.931 0.008 1 647 76 76 GLN HE22 H 7.801 0.000 1 648 76 76 GLN CA C 56.453 0.093 1 649 76 76 GLN CB C 25.875 0.001 1 650 76 76 GLN CG C 34.388 0.035 1 651 77 77 LYS H H 7.535 0.003 1 652 77 77 LYS HA H 4.595 0.002 1 653 77 77 LYS HB2 H 1.916 0.003 1 654 77 77 LYS HB3 H 1.438 0.000 1 655 77 77 LYS HG2 H 1.535 0.000 1 656 77 77 LYS HG3 H 1.409 0.011 1 657 77 77 LYS HD2 H 1.570 0.001 2 658 77 77 LYS HD3 H 1.570 0.001 2 659 77 77 LYS HE2 H 3.105 0.008 2 660 77 77 LYS HE3 H 3.105 0.008 2 661 77 77 LYS CA C 54.703 0.002 1 662 77 77 LYS CB C 37.541 0.032 1 663 77 77 LYS CG C 24.809 0.031 1 664 77 77 LYS CD C 29.738 0.021 1 665 78 78 ARG H H 8.130 0.001 1 666 78 78 ARG HA H 4.537 0.004 1 667 78 78 ARG HB2 H 1.720 0.001 2 668 78 78 ARG HB3 H 1.720 0.001 2 669 78 78 ARG HG2 H 1.708 0.001 1 670 78 78 ARG HG3 H 1.617 0.000 1 671 78 78 ARG HD2 H 3.196 0.002 2 672 78 78 ARG HD3 H 3.196 0.002 2 673 78 78 ARG CA C 54.332 0.031 1 674 78 78 ARG CB C 31.710 0.005 1 675 78 78 ARG CG C 27.020 0.022 1 676 78 78 ARG CD C 43.303 0.010 1 677 79 79 VAL H H 10.202 0.002 1 678 79 79 VAL HA H 4.576 0.007 1 679 79 79 VAL HB H 2.041 0.007 1 680 79 79 VAL HG1 H 1.032 0.002 2 681 79 79 VAL HG2 H 0.793 0.004 2 682 79 79 VAL CA C 62.193 0.015 1 683 79 79 VAL CB C 31.410 0.004 1 684 79 79 VAL CG1 C 23.476 0.032 1 685 79 79 VAL CG2 C 22.435 0.028 1 686 80 80 THR H H 9.041 0.007 1 687 80 80 THR HA H 4.620 0.001 1 688 80 80 THR HB H 4.340 0.003 1 689 80 80 THR HG1 H 6.293 0.000 1 690 80 80 THR HG2 H 1.300 0.001 1 691 80 80 THR CA C 62.470 0.003 1 692 80 80 THR CB C 69.248 0.032 1 693 80 80 THR CG2 C 20.896 0.007 1 694 81 81 ASP H H 7.238 0.002 1 695 81 81 ASP HA H 5.798 0.001 1 696 81 81 ASP HB2 H 2.277 0.003 2 697 81 81 ASP HB3 H 2.277 0.003 2 698 81 81 ASP CA C 53.264 0.144 1 699 81 81 ASP CB C 47.722 0.022 1 700 82 82 VAL H H 9.434 0.003 1 701 82 82 VAL HA H 5.561 0.002 1 702 82 82 VAL HB H 1.727 0.004 1 703 82 82 VAL HG1 H 0.889 0.001 2 704 82 82 VAL HG2 H 0.793 0.005 2 705 82 82 VAL CA C 59.421 0.016 1 706 82 82 VAL CB C 36.410 0.038 1 707 82 82 VAL CG1 C 22.870 0.017 1 708 82 82 VAL CG2 C 21.303 0.017 1 709 83 83 ILE H H 8.861 0.003 1 710 83 83 ILE HA H 4.500 0.004 1 711 83 83 ILE HB H 1.731 0.002 1 712 83 83 ILE HG12 H 1.542 0.005 1 713 83 83 ILE HG13 H 0.916 0.008 1 714 83 83 ILE HG2 H 0.769 0.002 1 715 83 83 ILE HD1 H 0.781 0.002 1 716 83 83 ILE CA C 61.020 0.000 1 717 83 83 ILE CB C 40.807 0.071 1 718 83 83 ILE CG1 C 28.332 0.052 1 719 83 83 ILE CG2 C 17.995 0.032 1 720 83 83 ILE CD1 C 14.098 0.097 1 721 84 84 ILE H H 8.597 0.003 1 722 84 84 ILE HA H 5.056 0.003 1 723 84 84 ILE HB H 1.942 0.002 1 724 84 84 ILE HG12 H 1.470 0.004 1 725 84 84 ILE HG13 H 1.240 0.006 1 726 84 84 ILE HG2 H 0.773 0.003 1 727 84 84 ILE HD1 H 0.751 0.000 1 728 84 84 ILE CA C 58.350 0.034 1 729 84 84 ILE CB C 37.697 0.021 1 730 84 84 ILE CG1 C 27.131 0.125 1 731 84 84 ILE CG2 C 18.415 0.031 1 732 84 84 ILE CD1 C 11.513 0.006 1 733 85 85 THR H H 11.087 0.000 1 734 85 85 THR HA H 4.411 0.003 1 735 85 85 THR HB H 4.743 0.008 1 736 85 85 THR HG2 H 1.142 0.002 1 737 85 85 THR CA C 64.165 0.036 1 738 85 85 THR CB C 70.032 0.024 1 739 85 85 THR CG2 C 21.012 0.007 1 740 86 86 HIS H H 7.150 0.000 1 741 86 86 HIS HA H 4.750 0.007 1 742 86 86 HIS HB2 H 3.674 0.006 1 743 86 86 HIS HB3 H 3.506 0.005 1 744 86 86 HIS HD2 H 6.303 0.003 1 745 86 86 HIS HE1 H 10.501 0.000 1 746 86 86 HIS CA C 58.114 0.006 1 747 86 86 HIS CB C 28.153 0.034 1 748 86 86 HIS CD2 C 128.539 0.000 1 749 86 86 HIS CE1 C 145.419 0.000 1 750 87 87 ALA H H 8.764 0.000 1 751 87 87 ALA HA H 4.341 0.001 1 752 87 87 ALA HB H 1.401 0.002 1 753 87 87 ALA CA C 51.532 0.002 1 754 87 87 ALA CB C 17.393 0.031 1 755 88 88 HIS H H 6.264 0.004 1 756 88 88 HIS HA H 5.402 0.002 1 757 88 88 HIS HB2 H 3.702 0.004 1 758 88 88 HIS HB3 H 3.309 0.005 1 759 88 88 HIS HD2 H 7.487 0.007 1 760 88 88 HIS HE1 H 7.905 0.000 1 761 88 88 HIS CA C 52.580 0.025 1 762 88 88 HIS CB C 35.447 0.081 1 763 88 88 HIS CD2 C 117.065 0.000 1 764 88 88 HIS CE1 C 140.600 0.000 1 765 89 89 ALA H H 8.945 0.001 1 766 89 89 ALA HA H 3.649 0.003 1 767 89 89 ALA HB H 1.835 0.001 1 768 89 89 ALA CA C 55.973 0.000 1 769 89 89 ALA CB C 19.881 0.003 1 770 90 90 ASP H H 8.199 0.000 1 771 90 90 ASP HA H 2.403 0.002 1 772 90 90 ASP HB2 H 1.649 0.017 1 773 90 90 ASP HB3 H 0.507 0.003 1 774 90 90 ASP CA C 56.569 0.053 1 775 90 90 ASP CB C 36.149 0.104 1 776 91 91 ARG H H 6.732 0.006 1 777 91 91 ARG HA H 3.885 0.002 1 778 91 91 ARG HB2 H 2.064 0.000 1 779 91 91 ARG HB3 H 1.956 0.000 1 780 91 91 ARG HG2 H 0.767 0.000 2 781 91 91 ARG HG3 H 0.767 0.000 2 782 91 91 ARG CA C 54.637 0.024 1 783 92 92 ILE H H 7.824 0.002 1 784 92 92 ILE HA H 3.953 0.003 1 785 92 92 ILE HB H 1.271 0.003 1 786 92 92 ILE HG12 H 1.731 0.003 1 787 92 92 ILE HG13 H 1.261 0.010 1 788 92 92 ILE HG2 H 0.618 0.002 1 789 92 92 ILE HD1 H -0.196 0.001 1 790 92 92 ILE CA C 60.877 0.017 1 791 92 92 ILE CB C 42.620 0.024 1 792 92 92 ILE CG1 C 31.587 0.026 1 793 92 92 ILE CG2 C 14.885 0.057 1 794 92 92 ILE CD1 C 13.382 0.006 1 795 93 93 GLY H H 8.442 0.001 1 796 93 93 GLY HA2 H 4.309 0.002 1 797 93 93 GLY HA3 H 3.660 0.001 1 798 93 93 GLY CA C 47.287 0.046 1 799 94 94 GLY H H 7.261 0.008 1 800 94 94 GLY HA2 H 4.685 0.004 1 801 94 94 GLY HA3 H 3.917 0.000 1 802 94 94 GLY CA C 44.545 0.036 1 803 95 95 ILE H H 8.182 0.002 1 804 95 95 ILE HA H 3.935 0.003 1 805 95 95 ILE HB H 1.980 0.008 1 806 95 95 ILE HG12 H 1.245 0.005 2 807 95 95 ILE HG13 H 1.245 0.005 2 808 95 95 ILE HG2 H 1.329 0.004 1 809 95 95 ILE HD1 H 0.718 0.005 1 810 95 95 ILE CA C 63.878 0.185 1 811 95 95 ILE CB C 38.268 0.024 1 812 95 95 ILE CG1 C 29.446 0.019 1 813 95 95 ILE CG2 C 18.467 0.012 1 814 95 95 ILE CD1 C 15.146 0.019 1 815 96 96 LYS H H 9.288 0.004 1 816 96 96 LYS HA H 3.952 0.006 1 817 96 96 LYS HB2 H 2.223 0.002 1 818 96 96 LYS HB3 H 2.128 0.002 1 819 96 96 LYS HG2 H 1.712 0.004 1 820 96 96 LYS HG3 H 1.459 0.007 1 821 96 96 LYS HD2 H 1.822 0.018 2 822 96 96 LYS HD3 H 1.822 0.018 2 823 96 96 LYS HE2 H 3.119 0.004 2 824 96 96 LYS HE3 H 3.119 0.004 2 825 96 96 LYS CA C 61.362 0.045 1 826 96 96 LYS CB C 31.499 0.090 1 827 96 96 LYS CG C 25.492 0.020 1 828 96 96 LYS CD C 29.684 0.000 1 829 97 97 THR H H 7.923 0.004 1 830 97 97 THR HA H 3.855 0.004 1 831 97 97 THR HB H 4.527 0.003 1 832 97 97 THR HG2 H 1.036 0.001 1 833 97 97 THR CA C 67.432 0.019 1 834 97 97 THR CB C 68.034 0.098 1 835 97 97 THR CG2 C 21.159 0.099 1 836 98 98 LEU H H 7.697 0.002 1 837 98 98 LEU HA H 3.810 0.004 1 838 98 98 LEU HB2 H 2.184 0.008 1 839 98 98 LEU HB3 H 1.211 0.003 1 840 98 98 LEU HG H 2.099 0.009 1 841 98 98 LEU HD1 H 0.760 0.007 2 842 98 98 LEU HD2 H 0.598 0.003 2 843 98 98 LEU CA C 58.135 0.029 1 844 98 98 LEU CB C 39.332 0.034 1 845 98 98 LEU CG C 25.649 0.102 1 846 98 98 LEU CD1 C 25.476 0.022 1 847 98 98 LEU CD2 C 23.035 0.021 1 848 99 99 LYS H H 8.292 0.002 1 849 99 99 LYS HA H 4.114 0.001 1 850 99 99 LYS HB2 H 1.994 0.000 1 851 99 99 LYS HB3 H 1.898 0.000 1 852 99 99 LYS HG2 H 1.739 0.000 1 853 99 99 LYS HG3 H 1.462 0.000 1 854 99 99 LYS HD2 H 1.645 0.000 2 855 99 99 LYS HD3 H 1.645 0.000 2 856 99 99 LYS CA C 59.620 0.025 1 857 99 99 LYS CB C 31.762 0.111 1 858 99 99 LYS CG C 25.216 0.021 1 859 99 99 LYS CD C 28.913 0.000 1 860 100 100 GLU H H 8.499 0.007 1 861 100 100 GLU HA H 4.101 0.004 1 862 100 100 GLU HB2 H 2.276 0.004 1 863 100 100 GLU HB3 H 2.151 0.007 1 864 100 100 GLU HG2 H 2.490 0.005 1 865 100 100 GLU HG3 H 2.384 0.001 1 866 100 100 GLU CA C 59.229 0.009 1 867 100 100 GLU CB C 29.644 0.051 1 868 100 100 GLU CG C 36.517 0.069 1 869 101 101 ARG H H 7.511 0.004 1 870 101 101 ARG HA H 4.427 0.001 1 871 101 101 ARG HB2 H 2.242 0.003 1 872 101 101 ARG HB3 H 1.689 0.000 1 873 101 101 ARG HG2 H 2.001 0.003 1 874 101 101 ARG HG3 H 1.692 0.001 1 875 101 101 ARG HD2 H 3.240 0.002 1 876 101 101 ARG HD3 H 3.019 0.001 1 877 101 101 ARG CA C 55.717 0.046 1 878 101 101 ARG CB C 31.584 0.000 1 879 101 101 ARG CG C 28.965 0.033 1 880 101 101 ARG CD C 43.374 0.072 1 881 102 102 GLY H H 7.886 0.000 1 882 102 102 GLY HA2 H 4.064 0.004 1 883 102 102 GLY HA3 H 3.856 0.003 1 884 102 102 GLY CA C 46.395 0.058 1 885 103 103 ILE H H 8.115 0.002 1 886 103 103 ILE HA H 3.601 0.002 1 887 103 103 ILE HB H 1.637 0.011 1 888 103 103 ILE HG12 H 1.512 0.004 1 889 103 103 ILE HG13 H 0.977 0.005 1 890 103 103 ILE HG2 H 0.593 0.002 1 891 103 103 ILE HD1 H 0.824 0.004 1 892 103 103 ILE CA C 61.475 0.011 1 893 103 103 ILE CB C 38.442 0.021 1 894 103 103 ILE CG1 C 27.982 0.034 1 895 103 103 ILE CG2 C 18.474 0.009 1 896 103 103 ILE CD1 C 14.865 0.081 1 897 104 104 LYS H H 7.444 0.001 1 898 104 104 LYS HA H 3.994 0.007 1 899 104 104 LYS HB2 H 2.132 0.002 1 900 104 104 LYS HB3 H 1.101 0.004 1 901 104 104 LYS HG2 H 1.710 0.007 1 902 104 104 LYS HG3 H 1.458 0.007 1 903 104 104 LYS HD2 H 1.849 0.003 2 904 104 104 LYS HD3 H 1.849 0.003 2 905 104 104 LYS HE2 H 3.152 0.000 2 906 104 104 LYS HE3 H 3.152 0.000 2 907 104 104 LYS CA C 57.243 0.195 1 908 104 104 LYS CB C 33.070 0.043 1 909 104 104 LYS CG C 25.569 0.110 1 910 104 104 LYS CD C 29.538 0.133 1 911 104 104 LYS CE C 42.344 0.000 1 912 105 105 ALA H H 8.639 0.004 1 913 105 105 ALA HA H 4.942 0.002 1 914 105 105 ALA HB H 1.116 0.000 1 915 105 105 ALA CA C 49.317 0.005 1 916 105 105 ALA CB C 17.978 0.006 1 917 106 106 HIS H H 9.346 0.003 1 918 106 106 HIS HA H 5.102 0.004 1 919 106 106 HIS HB2 H 3.532 0.007 1 920 106 106 HIS HB3 H 3.111 0.002 1 921 106 106 HIS HD2 H 7.120 0.006 1 922 106 106 HIS HE1 H 8.642 0.001 1 923 106 106 HIS CA C 56.152 0.037 1 924 106 106 HIS CB C 29.570 0.062 1 925 106 106 HIS CD2 C 120.399 0.042 1 926 106 106 HIS CE1 C 136.881 0.000 1 927 107 107 SER H H 8.509 0.000 1 928 107 107 SER HA H 4.987 0.002 1 929 107 107 SER HB2 H 4.300 0.014 1 930 107 107 SER HB3 H 3.687 0.003 1 931 107 107 SER CA C 58.507 0.007 1 932 107 107 SER CB C 67.160 0.019 1 933 108 108 THR H H 10.128 0.003 1 934 108 108 THR HA H 4.901 0.003 1 935 108 108 THR HB H 4.549 0.002 1 936 108 108 THR HG1 H 6.776 0.003 1 937 108 108 THR HG2 H 1.252 0.001 1 938 108 108 THR CA C 61.886 0.117 1 939 108 108 THR CB C 70.413 0.011 1 940 108 108 THR CG2 C 21.841 0.022 1 941 109 109 ALA H H 9.041 0.002 1 942 109 109 ALA HA H 4.157 0.004 1 943 109 109 ALA HB H 1.557 0.002 1 944 109 109 ALA CA C 55.979 0.037 1 945 109 109 ALA CB C 17.745 0.061 1 946 110 110 LEU H H 8.208 0.004 1 947 110 110 LEU HA H 4.234 0.002 1 948 110 110 LEU HB2 H 1.676 0.003 1 949 110 110 LEU HB3 H 1.377 0.002 1 950 110 110 LEU HG H 1.357 0.008 1 951 110 110 LEU HD1 H 0.627 0.002 2 952 110 110 LEU HD2 H 0.847 0.004 2 953 110 110 LEU CA C 57.791 0.016 1 954 110 110 LEU CB C 40.935 0.043 1 955 110 110 LEU CG C 27.576 0.028 1 956 110 110 LEU CD1 C 25.619 0.050 1 957 110 110 LEU CD2 C 22.275 0.050 1 958 111 111 THR H H 8.137 0.000 1 959 111 111 THR HA H 4.068 0.003 1 960 111 111 THR HB H 3.819 0.003 1 961 111 111 THR HG2 H 0.943 0.005 1 962 111 111 THR CA C 66.403 0.012 1 963 111 111 THR CB C 67.638 0.047 1 964 111 111 THR CG2 C 22.091 0.000 1 965 112 112 ALA H H 7.444 0.004 1 966 112 112 ALA HA H 3.849 0.002 1 967 112 112 ALA HB H 1.406 0.000 1 968 112 112 ALA CA C 55.888 0.000 1 969 112 112 ALA CB C 17.294 0.006 1 970 113 113 GLU H H 7.997 0.004 1 971 113 113 GLU HA H 4.088 0.000 1 972 113 113 GLU HB2 H 2.261 0.000 1 973 113 113 GLU HB3 H 2.210 0.001 1 974 113 113 GLU CA C 59.386 0.000 1 975 113 113 GLU CB C 29.692 0.021 1 976 114 114 LEU H H 8.540 0.014 1 977 114 114 LEU HA H 4.086 0.010 1 978 114 114 LEU HB2 H 1.794 0.001 1 979 114 114 LEU HB3 H 1.486 0.010 1 980 114 114 LEU HG H 1.854 0.006 1 981 114 114 LEU HD1 H 0.910 0.001 2 982 114 114 LEU HD2 H 0.865 0.005 2 983 114 114 LEU CA C 57.653 0.029 1 984 114 114 LEU CB C 41.014 0.028 1 985 114 114 LEU CG C 27.388 0.048 1 986 114 114 LEU CD1 C 25.694 0.010 1 987 114 114 LEU CD2 C 22.255 0.015 1 988 115 115 ALA H H 8.820 0.002 1 989 115 115 ALA HA H 4.095 0.002 1 990 115 115 ALA HB H 1.525 0.004 1 991 115 115 ALA CA C 56.243 0.023 1 992 115 115 ALA CB C 18.388 0.014 1 993 116 116 LYS H H 7.623 0.003 1 994 116 116 LYS HA H 4.372 0.003 1 995 116 116 LYS HB2 H 2.032 0.008 1 996 116 116 LYS HB3 H 1.970 0.007 1 997 116 116 LYS HG2 H 1.648 0.003 1 998 116 116 LYS HG3 H 1.527 0.004 1 999 116 116 LYS HD2 H 1.788 0.002 2 1000 116 116 LYS HD3 H 1.788 0.002 2 1001 116 116 LYS HE2 H 3.037 0.001 2 1002 116 116 LYS HE3 H 3.037 0.001 2 1003 116 116 LYS CA C 59.279 0.021 1 1004 116 116 LYS CB C 32.241 0.111 1 1005 116 116 LYS CG C 24.856 0.066 1 1006 116 116 LYS CD C 29.365 0.000 1 1007 117 117 LYS H H 8.085 0.002 1 1008 117 117 LYS HB2 H 2.057 0.000 2 1009 117 117 LYS HB3 H 2.057 0.000 2 1010 117 117 LYS HG2 H 1.702 0.000 1 1011 117 117 LYS HG3 H 1.573 0.000 1 1012 117 117 LYS CB C 32.613 0.000 1 1013 117 117 LYS CG C 25.338 0.007 1 1014 118 118 ASN H H 8.077 0.001 1 1015 118 118 ASN HA H 4.912 0.004 1 1016 118 118 ASN HB2 H 3.361 0.003 1 1017 118 118 ASN HB3 H 3.091 0.005 1 1018 118 118 ASN HD21 H 7.195 0.000 1 1019 118 118 ASN HD22 H 7.648 0.000 1 1020 118 118 ASN CA C 53.232 0.092 1 1021 118 118 ASN CB C 39.311 0.013 1 1022 119 119 GLY H H 7.781 0.001 1 1023 119 119 GLY HA2 H 4.079 0.004 1 1024 119 119 GLY HA3 H 3.774 0.000 1 1025 119 119 GLY CA C 45.904 0.019 1 1026 120 120 TYR H H 8.299 0.002 1 1027 120 120 TYR HA H 4.833 0.001 1 1028 120 120 TYR HB2 H 3.281 0.004 1 1029 120 120 TYR HB3 H 2.554 0.002 1 1030 120 120 TYR HD1 H 7.191 0.003 3 1031 120 120 TYR HD2 H 7.191 0.003 3 1032 120 120 TYR HE1 H 6.941 0.005 3 1033 120 120 TYR HE2 H 6.941 0.005 3 1034 120 120 TYR CA C 57.608 0.030 1 1035 120 120 TYR CB C 40.496 0.071 1 1036 120 120 TYR CD2 C 133.226 0.009 1 1037 120 120 TYR CE2 C 117.782 0.006 1 1038 121 121 GLU H H 8.003 0.006 1 1039 121 121 GLU HA H 4.155 0.003 1 1040 121 121 GLU HB2 H 1.990 0.004 1 1041 121 121 GLU HB3 H 1.810 0.001 1 1042 121 121 GLU HG2 H 2.437 0.018 1 1043 121 121 GLU HG3 H 2.276 0.015 1 1044 121 121 GLU CA C 57.018 0.023 1 1045 121 121 GLU CB C 30.259 0.133 1 1046 121 121 GLU CG C 36.280 0.159 1 1047 122 122 GLU H H 8.268 0.003 1 1048 122 122 GLU HA H 4.397 0.003 1 1049 122 122 GLU HB2 H 2.204 0.004 1 1050 122 122 GLU HB3 H 1.958 0.005 1 1051 122 122 GLU HG2 H 2.651 0.003 1 1052 122 122 GLU HG3 H 2.288 0.004 1 1053 122 122 GLU CA C 55.238 0.000 1 1054 122 122 GLU CB C 31.703 0.157 1 1055 122 122 GLU CG C 36.503 0.044 1 1056 123 123 PRO HA H 4.756 0.008 1 1057 123 123 PRO HB2 H 1.937 0.003 1 1058 123 123 PRO HB3 H 2.211 0.007 1 1059 123 123 PRO HG2 H 1.939 0.002 1 1060 123 123 PRO HG3 H 1.556 0.010 1 1061 123 123 PRO HD2 H 4.057 0.002 1 1062 123 123 PRO HD3 H 3.530 0.002 1 1063 123 123 PRO CA C 61.664 0.052 1 1064 123 123 PRO CB C 30.926 0.010 1 1065 123 123 PRO CG C 26.037 0.062 1 1066 123 123 PRO CD C 49.601 0.040 1 1067 124 124 LEU H H 8.829 0.003 1 1068 124 124 LEU HA H 4.005 0.002 1 1069 124 124 LEU HB2 H 1.961 0.005 1 1070 124 124 LEU HB3 H 1.401 0.007 1 1071 124 124 LEU HG H 1.709 0.004 1 1072 124 124 LEU HD1 H 0.532 0.001 2 1073 124 124 LEU HD2 H 0.924 0.006 2 1074 124 124 LEU CA C 57.828 0.133 1 1075 124 124 LEU CB C 44.024 0.081 1 1076 124 124 LEU CG C 26.839 0.000 1 1077 124 124 LEU CD1 C 25.192 0.021 1 1078 124 124 LEU CD2 C 22.845 0.067 1 1079 125 125 GLY H H 7.413 0.010 1 1080 125 125 GLY HA2 H 3.749 0.003 1 1081 125 125 GLY HA3 H 3.397 0.001 1 1082 125 125 GLY CA C 47.138 0.033 1 1083 126 126 ASP H H 9.772 0.004 1 1084 126 126 ASP HA H 4.473 0.004 1 1085 126 126 ASP HB2 H 2.927 0.014 1 1086 126 126 ASP HB3 H 2.684 0.004 1 1087 126 126 ASP CA C 54.331 0.091 1 1088 126 126 ASP CB C 40.297 0.073 1 1089 127 127 LEU H H 8.521 0.005 1 1090 127 127 LEU HA H 4.411 0.007 1 1091 127 127 LEU HB2 H 1.465 0.000 1 1092 127 127 LEU HB3 H 1.442 0.000 1 1093 127 127 LEU HD1 H 0.853 0.002 2 1094 127 127 LEU HD2 H 0.871 0.000 2 1095 127 127 LEU CA C 54.710 0.020 1 1096 127 127 LEU CB C 41.142 0.029 1 1097 127 127 LEU CD1 C 25.799 0.034 1 1098 127 127 LEU CD2 C 22.302 0.000 1 1099 128 128 GLN H H 7.960 0.001 1 1100 128 128 GLN HA H 4.537 0.003 1 1101 128 128 GLN HB2 H 2.531 0.001 1 1102 128 128 GLN HB3 H 2.019 0.004 1 1103 128 128 GLN HG2 H 2.534 0.001 1 1104 128 128 GLN HG3 H 2.492 0.002 1 1105 128 128 GLN HE22 H 7.435 0.001 1 1106 128 128 GLN CA C 54.371 0.000 1 1107 128 128 GLN CB C 29.681 0.096 1 1108 128 128 GLN CG C 34.448 0.031 1 1109 129 129 THR H H 8.444 0.012 1 1110 129 129 THR HA H 4.434 0.001 1 1111 129 129 THR HB H 3.973 0.004 1 1112 129 129 THR HG2 H 1.608 0.001 1 1113 129 129 THR CA C 68.716 0.049 1 1114 129 129 THR CB C 67.501 0.036 1 1115 129 129 THR CG2 C 22.837 0.023 1 1116 130 130 VAL H H 7.549 0.002 1 1117 130 130 VAL HA H 5.152 0.002 1 1118 130 130 VAL HB H 2.039 0.002 1 1119 130 130 VAL HG1 H 1.170 0.002 2 1120 130 130 VAL HG2 H 0.966 0.002 2 1121 130 130 VAL CA C 62.024 0.114 1 1122 130 130 VAL CB C 34.541 0.008 1 1123 130 130 VAL CG1 C 21.760 0.010 1 1124 130 130 VAL CG2 C 21.431 0.092 1 1125 131 131 THR H H 8.691 0.001 1 1126 131 131 THR HA H 4.720 0.003 1 1127 131 131 THR HB H 4.305 0.003 1 1128 131 131 THR HG2 H 1.272 0.001 1 1129 131 131 THR CA C 62.271 0.028 1 1130 131 131 THR CB C 71.331 0.020 1 1131 131 131 THR CG2 C 22.340 0.019 1 1132 132 132 ASN H H 9.008 0.003 1 1133 132 132 ASN HA H 5.409 0.003 1 1134 132 132 ASN HB2 H 2.747 0.006 1 1135 132 132 ASN HB3 H 2.687 0.002 1 1136 132 132 ASN HD22 H 7.550 0.005 1 1137 132 132 ASN CA C 53.605 0.093 1 1138 132 132 ASN CB C 40.850 0.056 1 1139 133 133 LEU H H 9.245 0.003 1 1140 133 133 LEU HA H 4.521 0.007 1 1141 133 133 LEU HB2 H 1.448 0.008 1 1142 133 133 LEU HB3 H 0.886 0.005 1 1143 133 133 LEU HG H 1.377 0.003 1 1144 133 133 LEU HD1 H 0.629 0.002 2 1145 133 133 LEU HD2 H 0.623 0.002 2 1146 133 133 LEU CA C 53.672 0.038 1 1147 133 133 LEU CB C 45.607 0.056 1 1148 133 133 LEU CG C 26.915 0.064 1 1149 133 133 LEU CD1 C 25.645 0.108 1 1150 133 133 LEU CD2 C 23.051 0.015 1 1151 134 134 LYS H H 8.057 0.009 1 1152 134 134 LYS HA H 4.817 0.005 1 1153 134 134 LYS HB2 H 1.689 0.006 1 1154 134 134 LYS HB3 H 1.511 0.001 1 1155 134 134 LYS HG2 H 1.282 0.005 1 1156 134 134 LYS HG3 H 1.159 0.002 1 1157 134 134 LYS HD2 H 1.673 0.000 2 1158 134 134 LYS HD3 H 1.673 0.000 2 1159 134 134 LYS HE2 H 2.994 0.011 2 1160 134 134 LYS HE3 H 2.994 0.011 2 1161 134 134 LYS CA C 55.520 0.035 1 1162 134 134 LYS CB C 34.943 0.034 1 1163 134 134 LYS CG C 24.809 0.079 1 1164 134 134 LYS CD C 29.540 0.000 1 1165 135 135 PHE H H 8.730 0.008 1 1166 135 135 PHE HA H 4.830 0.004 1 1167 135 135 PHE HB2 H 3.073 0.006 1 1168 135 135 PHE HB3 H 2.808 0.004 1 1169 135 135 PHE HD1 H 7.029 0.003 3 1170 135 135 PHE HD2 H 7.029 0.003 3 1171 135 135 PHE HE1 H 6.973 0.001 3 1172 135 135 PHE HE2 H 6.973 0.001 3 1173 135 135 PHE HZ H 6.567 0.001 1 1174 135 135 PHE CA C 55.512 0.016 1 1175 135 135 PHE CB C 41.064 0.212 1 1176 135 135 PHE CD1 C 132.487 0.003 1 1177 135 135 PHE CE1 C 130.697 0.000 1 1178 135 135 PHE CZ C 128.075 0.007 1 1179 136 136 GLY H H 8.873 0.004 1 1180 136 136 GLY HA2 H 4.100 0.003 1 1181 136 136 GLY HA3 H 3.585 0.004 1 1182 136 136 GLY CA C 47.668 0.044 1 1183 137 137 ASN HA H 4.731 0.005 1 1184 137 137 ASN HB2 H 3.060 0.005 1 1185 137 137 ASN HB3 H 3.003 0.004 1 1186 137 137 ASN HD21 H 7.199 0.000 1 1187 137 137 ASN HD22 H 7.695 0.000 1 1188 137 137 ASN CA C 53.394 0.036 1 1189 137 137 ASN CB C 38.485 0.052 1 1190 138 138 MET H H 8.306 0.003 1 1191 138 138 MET HA H 5.130 0.006 1 1192 138 138 MET HB2 H 2.358 0.005 1 1193 138 138 MET HB3 H 2.253 0.007 1 1194 138 138 MET HG2 H 2.586 0.001 2 1195 138 138 MET HG3 H 2.586 0.001 2 1196 138 138 MET HE H 2.154 0.003 1 1197 138 138 MET CA C 55.040 0.023 1 1198 138 138 MET CB C 34.025 0.043 1 1199 138 138 MET CG C 32.244 0.009 1 1200 138 138 MET CE C 16.851 0.017 1 1201 139 139 LYS H H 7.939 0.005 1 1202 139 139 LYS HA H 4.787 0.010 1 1203 139 139 LYS HB2 H 1.967 0.002 1 1204 139 139 LYS HB3 H 1.526 0.009 1 1205 139 139 LYS HG2 H 1.480 0.002 1 1206 139 139 LYS HG3 H 1.338 0.005 1 1207 139 139 LYS HD2 H 1.676 0.002 2 1208 139 139 LYS HD3 H 1.676 0.002 2 1209 139 139 LYS HE2 H 2.974 0.000 2 1210 139 139 LYS HE3 H 2.974 0.000 2 1211 139 139 LYS CA C 55.971 0.086 1 1212 139 139 LYS CB C 34.958 0.031 1 1213 139 139 LYS CG C 25.851 0.057 1 1214 139 139 LYS CE C 42.080 0.000 1 1215 140 140 VAL H H 8.674 0.001 1 1216 140 140 VAL HA H 4.675 0.003 1 1217 140 140 VAL HB H 1.934 0.010 1 1218 140 140 VAL HG1 H 0.842 0.003 2 1219 140 140 VAL HG2 H 0.873 0.001 2 1220 140 140 VAL CA C 61.263 0.063 1 1221 140 140 VAL CB C 36.626 0.145 1 1222 140 140 VAL CG1 C 22.085 0.042 1 1223 140 140 VAL CG2 C 21.655 0.026 1 1224 141 141 GLU H H 9.576 0.002 1 1225 141 141 GLU HA H 5.821 0.003 1 1226 141 141 GLU HB2 H 2.483 0.007 1 1227 141 141 GLU HB3 H 2.371 0.003 1 1228 141 141 GLU HG2 H 2.436 0.004 1 1229 141 141 GLU HG3 H 2.190 0.001 1 1230 141 141 GLU CA C 54.295 0.042 1 1231 141 141 GLU CB C 34.236 0.026 1 1232 141 141 GLU CG C 38.503 0.066 1 1233 142 142 THR H H 9.592 0.000 1 1234 142 142 THR HA H 5.450 0.001 1 1235 142 142 THR HB H 4.436 0.002 1 1236 142 142 THR HG1 H 5.540 0.000 1 1237 142 142 THR HG2 H 1.119 0.002 1 1238 142 142 THR CA C 60.561 0.020 1 1239 142 142 THR CB C 68.968 0.022 1 1240 142 142 THR CG2 C 21.296 0.036 1 1241 143 143 PHE HA H 6.000 0.003 1 1242 143 143 PHE HB2 H 3.405 0.001 1 1243 143 143 PHE HB3 H 2.871 0.006 1 1244 143 143 PHE HD1 H 7.200 0.003 3 1245 143 143 PHE HD2 H 7.200 0.003 3 1246 143 143 PHE HE1 H 6.978 0.008 3 1247 143 143 PHE HE2 H 6.978 0.008 3 1248 143 143 PHE HZ H 7.201 0.001 1 1249 143 143 PHE CA C 54.743 0.042 1 1250 143 143 PHE CB C 42.998 0.048 1 1251 143 143 PHE CD2 C 131.068 0.121 1 1252 143 143 PHE CE2 C 131.010 0.000 1 1253 143 143 PHE CZ C 132.064 0.066 1 1254 144 144 TYR H H 8.788 0.017 1 1255 144 144 TYR HA H 5.283 0.006 1 1256 144 144 TYR HB2 H 3.071 0.003 1 1257 144 144 TYR HB3 H 2.938 0.004 1 1258 144 144 TYR HD1 H 7.193 0.004 3 1259 144 144 TYR HD2 H 7.193 0.004 3 1260 144 144 TYR HE1 H 6.647 0.001 3 1261 144 144 TYR HE2 H 6.647 0.001 3 1262 144 144 TYR CA C 53.337 0.045 1 1263 144 144 TYR CB C 38.585 0.040 1 1264 144 144 TYR CD1 C 133.401 0.000 1 1265 144 144 TYR CE1 C 118.243 0.010 1 1266 145 145 PRO HA H 3.729 0.001 1 1267 145 145 PRO HB2 H 1.554 0.007 1 1268 145 145 PRO HB3 H 2.350 0.003 1 1269 145 145 PRO HG2 H 1.718 0.006 1 1270 145 145 PRO HG3 H 1.521 0.002 1 1271 145 145 PRO HD2 H 4.391 0.004 1 1272 145 145 PRO HD3 H 4.056 0.002 1 1273 145 145 PRO CA C 62.473 0.015 1 1274 145 145 PRO CB C 32.527 0.054 1 1275 145 145 PRO CG C 25.689 0.027 1 1276 145 145 PRO CD C 49.550 0.027 1 1277 146 146 GLY HA2 H 4.437 0.001 1 1278 146 146 GLY HA3 H 2.819 0.002 1 1279 146 146 GLY CA C 43.399 0.009 1 1280 147 147 LYS H H 7.881 0.003 1 1281 147 147 LYS HA H 4.061 0.002 1 1282 147 147 LYS HB2 H 1.246 0.003 2 1283 147 147 LYS HB3 H 1.246 0.003 2 1284 147 147 LYS HG2 H 1.422 0.005 1 1285 147 147 LYS HG3 H 1.238 0.005 1 1286 147 147 LYS HD2 H 0.925 0.004 1 1287 147 147 LYS HD3 H 0.302 0.002 1 1288 147 147 LYS HE2 H 2.737 0.006 2 1289 147 147 LYS HE3 H 2.737 0.006 2 1290 147 147 LYS CA C 56.102 0.021 1 1291 147 147 LYS CB C 34.099 0.022 1 1292 147 147 LYS CG C 24.983 0.090 1 1293 147 147 LYS CD C 28.878 0.041 1 1294 147 147 LYS CE C 41.882 0.024 1 1295 148 148 GLY H H 7.956 0.000 1 1296 148 148 GLY HA2 H 3.603 0.002 1 1297 148 148 GLY HA3 H 2.876 0.003 1 1298 148 148 GLY CA C 47.594 0.056 1 1299 149 149 HIS H H 6.821 0.001 1 1300 149 149 HIS HA H 3.122 0.009 1 1301 149 149 HIS HB2 H 2.637 0.002 2 1302 149 149 HIS HB3 H 2.637 0.002 2 1303 149 149 HIS HD2 H 5.129 0.003 1 1304 149 149 HIS HE1 H 8.543 0.000 1 1305 149 149 HIS CA C 58.862 0.000 1 1306 149 149 HIS CB C 27.259 0.025 1 1307 149 149 HIS CD2 C 126.870 0.042 1 1308 149 149 HIS CE1 C 142.993 0.000 1 1309 150 150 THR H H 7.367 0.002 1 1310 150 150 THR HA H 4.674 0.002 1 1311 150 150 THR HB H 4.369 0.003 1 1312 150 150 THR HG2 H 0.402 0.001 1 1313 150 150 THR CA C 59.460 0.051 1 1314 150 150 THR CB C 73.184 0.014 1 1315 150 150 THR CG2 C 25.110 0.007 1 1316 151 151 GLU H H 9.712 0.002 1 1317 151 151 GLU HA H 3.532 0.002 1 1318 151 151 GLU HB2 H 2.227 0.004 1 1319 151 151 GLU HB3 H 1.867 0.003 1 1320 151 151 GLU HG2 H 2.207 0.003 1 1321 151 151 GLU HG3 H 1.867 0.001 1 1322 151 151 GLU CA C 58.200 0.017 1 1323 151 151 GLU CB C 30.725 0.052 1 1324 151 151 GLU CG C 36.299 0.033 1 1325 152 152 ASP H H 9.462 0.000 1 1326 152 152 ASP HA H 4.497 0.002 1 1327 152 152 ASP HB2 H 2.867 0.004 1 1328 152 152 ASP HB3 H 1.966 0.001 1 1329 152 152 ASP CA C 53.742 0.066 1 1330 152 152 ASP CB C 41.849 0.028 1 1331 153 153 ASN H H 6.492 0.003 1 1332 153 153 ASN HA H 4.769 0.011 1 1333 153 153 ASN HB2 H 3.079 0.002 1 1334 153 153 ASN HB3 H 2.565 0.002 1 1335 153 153 ASN CA C 54.234 0.062 1 1336 153 153 ASN CB C 39.357 0.073 1 1337 154 154 ILE H H 8.511 0.004 1 1338 154 154 ILE HA H 5.415 0.006 1 1339 154 154 ILE HB H 2.113 0.001 1 1340 154 154 ILE HG12 H 1.470 0.000 1 1341 154 154 ILE HG13 H 1.244 0.000 1 1342 154 154 ILE HG2 H 1.321 0.005 1 1343 154 154 ILE HD1 H 0.842 0.001 1 1344 154 154 ILE CA C 59.877 0.080 1 1345 154 154 ILE CB C 42.210 0.014 1 1346 154 154 ILE CG2 C 18.868 0.030 1 1347 154 154 ILE CD1 C 13.927 0.053 1 1348 155 155 VAL H H 9.101 0.002 1 1349 155 155 VAL HA H 5.157 0.001 1 1350 155 155 VAL HB H 2.581 0.001 1 1351 155 155 VAL HG1 H 1.108 0.002 2 1352 155 155 VAL HG2 H 1.357 0.001 2 1353 155 155 VAL CA C 58.866 0.011 1 1354 155 155 VAL CB C 33.792 0.014 1 1355 155 155 VAL CG1 C 22.635 0.052 1 1356 155 155 VAL CG2 C 20.570 0.003 1 1357 156 156 VAL H H 8.085 0.001 1 1358 156 156 VAL HA H 5.124 0.003 1 1359 156 156 VAL HB H 1.936 0.002 1 1360 156 156 VAL HG1 H 0.910 0.000 2 1361 156 156 VAL HG2 H 0.942 0.000 2 1362 156 156 VAL CA C 60.974 0.033 1 1363 156 156 VAL CB C 34.934 0.000 1 1364 156 156 VAL CG1 C 22.880 0.000 1 1365 156 156 VAL CG2 C 21.985 0.000 1 1366 157 157 TRP H H 10.217 0.003 1 1367 157 157 TRP HA H 5.583 0.003 1 1368 157 157 TRP HB2 H 3.106 0.010 1 1369 157 157 TRP HB3 H 2.526 0.014 1 1370 157 157 TRP HD1 H 6.949 0.004 1 1371 157 157 TRP HE1 H 10.404 0.031 1 1372 157 157 TRP HE3 H 6.937 0.007 1 1373 157 157 TRP HZ2 H 7.623 0.001 1 1374 157 157 TRP HZ3 H 6.524 0.002 1 1375 157 157 TRP HH2 H 7.224 0.003 1 1376 157 157 TRP CA C 54.349 0.035 1 1377 157 157 TRP CB C 34.325 0.054 1 1378 157 157 TRP CD1 C 127.248 0.035 1 1379 157 157 TRP CE3 C 121.669 0.124 1 1380 157 157 TRP CZ2 C 114.438 0.000 1 1381 157 157 TRP CZ3 C 119.137 0.026 1 1382 157 157 TRP CH2 C 123.659 0.038 1 1383 158 158 LEU H H 8.041 0.001 1 1384 158 158 LEU HA H 5.203 0.006 1 1385 158 158 LEU HB2 H 1.868 0.000 1 1386 158 158 LEU HB3 H 1.834 0.000 1 1387 158 158 LEU HG H 1.697 0.002 1 1388 158 158 LEU HD1 H 0.856 0.003 2 1389 158 158 LEU HD2 H 0.990 0.001 2 1390 158 158 LEU CA C 50.440 0.022 1 1391 158 158 LEU CB C 41.222 0.117 1 1392 158 158 LEU CG C 27.656 0.000 1 1393 158 158 LEU CD1 C 26.389 0.016 1 1394 158 158 LEU CD2 C 25.327 0.000 1 1395 159 159 PRO HA H 3.721 0.004 1 1396 159 159 PRO HB2 H 2.086 0.002 1 1397 159 159 PRO HB3 H 2.644 0.002 1 1398 159 159 PRO HG2 H 2.228 0.002 1 1399 159 159 PRO HG3 H 1.834 0.001 1 1400 159 159 PRO HD2 H 4.044 0.004 1 1401 159 159 PRO HD3 H 3.609 0.002 1 1402 159 159 PRO CA C 64.052 0.042 1 1403 159 159 PRO CB C 32.708 0.040 1 1404 159 159 PRO CG C 27.262 0.018 1 1405 159 159 PRO CD C 51.342 0.034 1 1406 160 160 GLN H H 8.853 0.000 1 1407 160 160 GLN HA H 3.956 0.001 1 1408 160 160 GLN HB2 H 1.519 0.005 1 1409 160 160 GLN HB3 H 1.461 0.004 1 1410 160 160 GLN HG2 H 2.438 0.003 1 1411 160 160 GLN HG3 H 2.050 0.003 1 1412 160 160 GLN HE22 H 7.829 0.013 1 1413 160 160 GLN CA C 57.278 0.042 1 1414 160 160 GLN CB C 28.404 0.049 1 1415 160 160 GLN CG C 34.673 0.054 1 1416 161 161 TYR HA H 4.709 0.003 1 1417 161 161 TYR HB2 H 3.295 0.004 1 1418 161 161 TYR HB3 H 2.049 0.007 1 1419 161 161 TYR HD1 H 7.029 0.003 3 1420 161 161 TYR HD2 H 7.029 0.003 3 1421 161 161 TYR HE1 H 6.840 0.013 3 1422 161 161 TYR HE2 H 6.840 0.013 3 1423 161 161 TYR CA C 56.464 0.013 1 1424 161 161 TYR CB C 42.225 0.038 1 1425 161 161 TYR CD1 C 133.109 0.069 1 1426 161 161 TYR CE1 C 119.074 0.012 1 1427 162 162 ASN H H 7.555 0.000 1 1428 162 162 ASN HA H 3.363 0.001 1 1429 162 162 ASN HB2 H 3.393 0.004 1 1430 162 162 ASN HB3 H 3.059 0.004 1 1431 162 162 ASN HD21 H 6.823 0.002 1 1432 162 162 ASN HD22 H 7.329 0.001 1 1433 162 162 ASN CA C 54.803 0.013 1 1434 162 162 ASN CB C 35.926 0.056 1 1435 163 163 ILE H H 6.216 0.005 1 1436 163 163 ILE HA H 4.561 0.004 1 1437 163 163 ILE HB H 1.376 0.003 1 1438 163 163 ILE HG12 H 1.801 0.007 1 1439 163 163 ILE HG13 H 0.877 0.007 1 1440 163 163 ILE HG2 H 0.642 0.003 1 1441 163 163 ILE HD1 H 0.690 0.004 1 1442 163 163 ILE CA C 60.430 0.027 1 1443 163 163 ILE CB C 41.735 0.015 1 1444 163 163 ILE CG1 C 27.626 0.090 1 1445 163 163 ILE CG2 C 15.827 0.010 1 1446 163 163 ILE CD1 C 14.246 0.024 1 1447 164 164 LEU H H 8.933 0.003 1 1448 164 164 LEU HA H 5.357 0.009 1 1449 164 164 LEU HB2 H 2.309 0.003 1 1450 164 164 LEU HB3 H 1.651 0.004 1 1451 164 164 LEU HG H 1.442 0.006 1 1452 164 164 LEU HD1 H 1.024 0.008 2 1453 164 164 LEU HD2 H 0.984 0.002 2 1454 164 164 LEU CA C 52.736 0.034 1 1455 164 164 LEU CB C 46.315 0.043 1 1456 164 164 LEU CG C 27.639 0.057 1 1457 164 164 LEU CD1 C 27.783 0.023 1 1458 164 164 LEU CD2 C 24.152 0.151 1 1459 165 165 VAL H H 10.434 0.008 1 1460 165 165 VAL HA H 4.299 0.004 1 1461 165 165 VAL HB H 2.508 0.003 1 1462 165 165 VAL HG1 H 0.910 0.006 2 1463 165 165 VAL HG2 H 1.038 0.001 2 1464 165 165 VAL CA C 62.192 0.053 1 1465 165 165 VAL CB C 30.301 0.025 1 1466 165 165 VAL CG1 C 22.888 0.047 1 1467 165 165 VAL CG2 C 22.184 0.075 1 1468 166 166 GLY H H 8.808 0.005 1 1469 166 166 GLY HA2 H 4.065 0.006 1 1470 166 166 GLY HA3 H 3.305 0.001 1 1471 166 166 GLY CA C 45.835 0.056 1 1472 167 167 GLY H H 7.777 0.003 1 1473 167 167 GLY HA2 H 3.979 0.002 1 1474 167 167 GLY HA3 H 3.920 0.004 1 1475 167 167 GLY CA C 45.287 0.000 1 1476 168 168 CYS H H 8.204 0.004 1 1477 168 168 CYS HA H 4.461 0.008 1 1478 168 168 CYS HB2 H 2.770 0.003 1 1479 168 168 CYS HB3 H 1.916 0.002 1 1480 168 168 CYS CA C 63.031 0.015 1 1481 168 168 CYS CB C 29.612 0.061 1 1482 169 169 LEU H H 6.680 0.002 1 1483 169 169 LEU HA H 3.972 0.003 1 1484 169 169 LEU HB2 H 1.878 0.008 1 1485 169 169 LEU HB3 H 1.440 0.014 1 1486 169 169 LEU HG H 1.935 0.005 1 1487 169 169 LEU HD1 H 0.676 0.002 2 1488 169 169 LEU HD2 H 0.711 0.002 2 1489 169 169 LEU CA C 56.335 0.016 1 1490 169 169 LEU CB C 44.130 0.074 1 1491 169 169 LEU CG C 26.179 0.103 1 1492 169 169 LEU CD1 C 26.551 0.035 1 1493 169 169 LEU CD2 C 23.927 0.000 1 1494 170 170 VAL H H 7.781 0.005 1 1495 170 170 VAL HA H 4.419 0.003 1 1496 170 170 VAL HB H 1.905 0.002 1 1497 170 170 VAL HG1 H 0.925 0.004 2 1498 170 170 VAL HG2 H 0.865 0.002 2 1499 170 170 VAL CA C 61.204 0.020 1 1500 170 170 VAL CB C 34.117 0.046 1 1501 170 170 VAL CG1 C 23.115 0.016 1 1502 170 170 VAL CG2 C 22.286 0.000 1 1503 171 171 LYS H H 8.488 0.008 1 1504 171 171 LYS HA H 4.781 0.015 1 1505 171 171 LYS HB2 H 1.989 0.000 1 1506 171 171 LYS HB3 H 1.889 0.000 1 1507 171 171 LYS HG2 H 1.574 0.003 1 1508 171 171 LYS HG3 H 1.367 0.007 1 1509 171 171 LYS HD2 H 1.949 0.003 2 1510 171 171 LYS HD3 H 1.949 0.003 2 1511 171 171 LYS HE2 H 3.241 0.003 1 1512 171 171 LYS HE3 H 3.142 0.000 1 1513 171 171 LYS CA C 52.404 0.076 1 1514 171 171 LYS CB C 32.301 0.104 1 1515 171 171 LYS CG C 24.428 0.025 1 1516 171 171 LYS CD C 27.378 0.117 1 1517 171 171 LYS CE C 42.591 0.000 1 1518 172 172 SER H H 8.473 0.002 1 1519 172 172 SER HA H 4.594 0.000 1 1520 172 172 SER HB2 H 4.653 0.005 1 1521 172 172 SER HB3 H 4.339 0.002 1 1522 172 172 SER CA C 57.699 0.024 1 1523 172 172 SER CB C 64.263 0.020 1 1524 173 173 THR H H 8.275 0.001 1 1525 173 173 THR HA H 3.100 0.001 1 1526 173 173 THR HB H 4.114 0.002 1 1527 173 173 THR HG2 H 1.101 0.001 1 1528 173 173 THR CA C 64.804 0.001 1 1529 173 173 THR CB C 68.111 0.038 1 1530 173 173 THR CG2 C 22.556 0.050 1 1531 174 174 SER H H 7.970 0.000 1 1532 174 174 SER HA H 4.345 0.001 1 1533 174 174 SER HB2 H 4.054 0.003 1 1534 174 174 SER HB3 H 3.947 0.001 1 1535 174 174 SER CA C 58.978 0.041 1 1536 174 174 SER CB C 63.409 0.030 1 1537 175 175 ALA H H 7.814 0.000 1 1538 175 175 ALA HA H 4.539 0.001 1 1539 175 175 ALA HB H 1.776 0.001 1 1540 175 175 ALA CA C 52.727 0.035 1 1541 175 175 ALA CB C 19.661 0.013 1 1542 176 176 LYS H H 8.914 0.005 1 1543 176 176 LYS HA H 4.610 0.005 1 1544 176 176 LYS HB2 H 2.107 0.001 1 1545 176 176 LYS HB3 H 1.817 0.001 1 1546 176 176 LYS HG2 H 1.584 0.008 1 1547 176 176 LYS HG3 H 1.543 0.004 1 1548 176 176 LYS HD2 H 1.767 0.000 2 1549 176 176 LYS HD3 H 1.767 0.000 2 1550 176 176 LYS HE2 H 3.119 0.001 2 1551 176 176 LYS HE3 H 3.119 0.001 2 1552 176 176 LYS CA C 55.117 0.027 1 1553 176 176 LYS CB C 33.117 0.132 1 1554 176 176 LYS CG C 24.562 0.019 1 1555 176 176 LYS CD C 28.745 0.000 1 1556 176 176 LYS CE C 42.331 0.000 1 1557 177 177 ASP H H 7.867 0.007 1 1558 177 177 ASP HA H 4.690 0.001 1 1559 177 177 ASP HB2 H 3.112 0.005 1 1560 177 177 ASP HB3 H 2.844 0.002 1 1561 177 177 ASP CA C 52.828 0.004 1 1562 177 177 ASP CB C 42.912 0.072 1 1563 178 178 LEU H H 8.333 0.001 1 1564 178 178 LEU HA H 4.029 0.006 1 1565 178 178 LEU HB2 H 1.622 0.002 2 1566 178 178 LEU HB3 H 1.622 0.002 2 1567 178 178 LEU HG H 1.441 0.002 1 1568 178 178 LEU HD1 H 0.666 0.003 2 1569 178 178 LEU HD2 H 0.026 0.001 2 1570 178 178 LEU CA C 55.498 0.030 1 1571 178 178 LEU CB C 42.242 0.030 1 1572 178 178 LEU CG C 26.439 0.070 1 1573 178 178 LEU CD1 C 25.873 0.116 1 1574 178 178 LEU CD2 C 21.517 0.006 1 1575 179 179 GLY H H 8.715 0.000 1 1576 179 179 GLY HA2 H 4.058 0.001 1 1577 179 179 GLY HA3 H 3.610 0.001 1 1578 179 179 GLY CA C 45.294 0.026 1 1579 180 180 ASN H H 8.855 0.004 1 1580 180 180 ASN HA H 4.676 0.002 1 1581 180 180 ASN HB2 H 2.992 0.001 1 1582 180 180 ASN HB3 H 2.584 0.001 1 1583 180 180 ASN HD21 H 7.011 0.002 1 1584 180 180 ASN HD22 H 7.312 0.000 1 1585 180 180 ASN CA C 53.729 0.045 1 1586 180 180 ASN CB C 38.246 0.048 1 1587 181 181 VAL H H 8.524 0.003 1 1588 181 181 VAL HA H 4.751 0.003 1 1589 181 181 VAL HB H 2.689 0.009 1 1590 181 181 VAL HG1 H 0.999 0.005 2 1591 181 181 VAL HG2 H 0.956 0.003 2 1592 181 181 VAL CA C 60.486 0.042 1 1593 181 181 VAL CB C 31.566 0.021 1 1594 181 181 VAL CG1 C 22.175 0.088 1 1595 181 181 VAL CG2 C 18.080 0.003 1 1596 182 182 ALA H H 8.189 0.015 1 1597 182 182 ALA HA H 4.154 0.002 1 1598 182 182 ALA HB H 1.554 0.001 1 1599 182 182 ALA CA C 55.955 0.000 1 1600 182 182 ALA CB C 18.480 0.141 1 1601 183 183 ASP H H 8.082 0.002 1 1602 183 183 ASP HA H 4.920 0.003 1 1603 183 183 ASP HB2 H 3.066 0.003 1 1604 183 183 ASP HB3 H 2.822 0.005 1 1605 183 183 ASP CA C 52.898 0.094 1 1606 183 183 ASP CB C 41.451 0.011 1 1607 184 184 ALA H H 7.058 0.004 1 1608 184 184 ALA HA H 4.419 0.001 1 1609 184 184 ALA HB H 1.633 0.001 1 1610 184 184 ALA CA C 51.222 0.005 1 1611 184 184 ALA CB C 22.332 0.013 1 1612 185 185 TYR H H 8.844 0.010 1 1613 185 185 TYR HA H 4.646 0.002 1 1614 185 185 TYR HB2 H 3.078 0.003 1 1615 185 185 TYR HB3 H 2.468 0.003 1 1616 185 185 TYR HD1 H 6.873 0.002 3 1617 185 185 TYR HD2 H 6.873 0.002 3 1618 185 185 TYR HE1 H 6.827 0.000 3 1619 185 185 TYR HE2 H 6.827 0.000 3 1620 185 185 TYR CA C 56.712 0.011 1 1621 185 185 TYR CB C 38.371 0.032 1 1622 185 185 TYR CD1 C 133.287 0.023 1 1623 185 185 TYR CE1 C 118.451 0.000 1 1624 186 186 VAL H H 8.626 0.001 1 1625 186 186 VAL HA H 4.120 0.003 1 1626 186 186 VAL HB H 2.324 0.001 1 1627 186 186 VAL HG1 H 1.161 0.001 2 1628 186 186 VAL HG2 H 1.158 0.002 2 1629 186 186 VAL CA C 67.234 0.027 1 1630 186 186 VAL CB C 31.720 0.024 1 1631 186 186 VAL CG1 C 21.104 0.000 1 1632 186 186 VAL CG2 C 20.620 0.000 1 1633 187 187 ASN H H 8.887 0.010 1 1634 187 187 ASN HA H 4.801 0.007 1 1635 187 187 ASN HB2 H 3.000 0.001 2 1636 187 187 ASN HB3 H 3.000 0.001 2 1637 187 187 ASN HD21 H 7.086 0.000 1 1638 187 187 ASN HD22 H 7.756 0.000 1 1639 187 187 ASN CA C 55.707 0.014 1 1640 187 187 ASN CB C 38.024 0.042 1 1641 188 188 GLU H H 7.957 0.001 1 1642 188 188 GLU HA H 4.505 0.002 1 1643 188 188 GLU HB2 H 2.239 0.001 1 1644 188 188 GLU HB3 H 1.866 0.002 1 1645 188 188 GLU HG2 H 2.440 0.002 1 1646 188 188 GLU HG3 H 2.344 0.002 1 1647 188 188 GLU CA C 58.127 0.063 1 1648 188 188 GLU CB C 31.015 0.038 1 1649 188 188 GLU CG C 37.406 0.007 1 1650 189 189 TRP H H 8.065 0.001 1 1651 189 189 TRP HA H 4.712 0.005 1 1652 189 189 TRP HB2 H 3.654 0.005 1 1653 189 189 TRP HB3 H 3.511 0.003 1 1654 189 189 TRP HD1 H 7.442 0.004 1 1655 189 189 TRP HE1 H 11.212 0.001 1 1656 189 189 TRP HE3 H 7.225 0.007 1 1657 189 189 TRP HZ2 H 7.486 0.000 1 1658 189 189 TRP HZ3 H 7.092 0.004 1 1659 189 189 TRP HH2 H 7.486 0.003 1 1660 189 189 TRP CA C 59.561 0.017 1 1661 189 189 TRP CB C 30.777 0.049 1 1662 189 189 TRP CD1 C 125.191 0.006 1 1663 189 189 TRP CE3 C 120.797 0.101 1 1664 189 189 TRP CZ2 C 113.378 0.015 1 1665 189 189 TRP CZ3 C 121.785 0.035 1 1666 189 189 TRP CH2 C 124.447 0.006 1 1667 190 190 SER H H 8.468 0.004 1 1668 190 190 SER HA H 4.021 0.002 1 1669 190 190 SER HB2 H 3.934 0.002 2 1670 190 190 SER HB3 H 3.934 0.002 2 1671 190 190 SER CA C 62.020 0.047 1 1672 190 190 SER CB C 62.016 0.075 1 1673 191 191 THR H H 7.580 0.001 1 1674 191 191 THR HA H 4.035 0.005 1 1675 191 191 THR HB H 4.433 0.005 1 1676 191 191 THR HG2 H 1.356 0.003 1 1677 191 191 THR CA C 66.332 0.025 1 1678 191 191 THR CB C 68.522 0.005 1 1679 191 191 THR CG2 C 22.278 0.068 1 1680 192 192 SER H H 8.616 0.003 1 1681 192 192 SER HA H 4.247 0.006 1 1682 192 192 SER HB2 H 4.130 0.007 1 1683 192 192 SER HB3 H 3.193 0.001 1 1684 192 192 SER HG H 5.319 0.001 1 1685 192 192 SER CA C 62.217 0.028 1 1686 192 192 SER CB C 62.028 0.058 1 1687 193 193 ILE H H 8.172 0.001 1 1688 193 193 ILE HA H 3.753 0.001 1 1689 193 193 ILE HB H 2.401 0.004 1 1690 193 193 ILE HG12 H 1.766 0.003 1 1691 193 193 ILE HG13 H 1.607 0.003 1 1692 193 193 ILE HG2 H 1.022 0.000 1 1693 193 193 ILE HD1 H 1.083 0.001 1 1694 193 193 ILE CA C 64.397 0.024 1 1695 193 193 ILE CB C 35.777 0.029 1 1696 193 193 ILE CG1 C 29.079 0.056 1 1697 193 193 ILE CG2 C 18.032 0.021 1 1698 193 193 ILE CD1 C 11.521 0.010 1 1699 194 194 GLU H H 8.673 0.003 1 1700 194 194 GLU HA H 4.063 0.012 1 1701 194 194 GLU HB2 H 2.403 0.003 1 1702 194 194 GLU HB3 H 2.126 0.004 1 1703 194 194 GLU HG2 H 2.571 0.004 1 1704 194 194 GLU HG3 H 2.249 0.004 1 1705 194 194 GLU CA C 60.461 0.000 1 1706 194 194 GLU CB C 29.036 0.068 1 1707 194 194 GLU CG C 36.831 0.102 1 1708 195 195 ASN H H 8.692 0.014 1 1709 195 195 ASN HA H 4.562 0.001 1 1710 195 195 ASN HB2 H 3.422 0.001 1 1711 195 195 ASN HB3 H 2.879 0.001 1 1712 195 195 ASN HD21 H 6.877 0.000 1 1713 195 195 ASN HD22 H 7.958 0.000 1 1714 195 195 ASN CA C 55.659 0.025 1 1715 195 195 ASN CB C 37.410 0.023 1 1716 196 196 VAL H H 7.775 0.001 1 1717 196 196 VAL HA H 3.603 0.001 1 1718 196 196 VAL HB H 2.712 0.002 1 1719 196 196 VAL HG1 H 1.270 0.003 2 1720 196 196 VAL HG2 H 1.190 0.005 2 1721 196 196 VAL CA C 67.544 0.011 1 1722 196 196 VAL CB C 31.517 0.043 1 1723 196 196 VAL CG1 C 23.984 0.078 1 1724 196 196 VAL CG2 C 24.019 0.004 1 1725 197 197 LEU H H 8.167 0.009 1 1726 197 197 LEU HA H 4.012 0.002 1 1727 197 197 LEU HB2 H 2.033 0.008 1 1728 197 197 LEU HB3 H 1.531 0.003 1 1729 197 197 LEU HG H 1.710 0.003 1 1730 197 197 LEU HD1 H 0.896 0.001 2 1731 197 197 LEU HD2 H 0.985 0.006 2 1732 197 197 LEU CA C 57.450 0.059 1 1733 197 197 LEU CB C 42.363 0.039 1 1734 197 197 LEU CG C 27.166 0.038 1 1735 197 197 LEU CD1 C 26.174 0.000 1 1736 197 197 LEU CD2 C 24.509 0.022 1 1737 198 198 LYS H H 8.043 0.000 1 1738 198 198 LYS HA H 3.963 0.003 1 1739 198 198 LYS HB2 H 1.809 0.008 2 1740 198 198 LYS HB3 H 1.809 0.008 2 1741 198 198 LYS HG2 H 1.622 0.006 1 1742 198 198 LYS HG3 H 1.444 0.003 1 1743 198 198 LYS HE2 H 2.996 0.000 2 1744 198 198 LYS HE3 H 2.996 0.000 2 1745 198 198 LYS CA C 58.050 0.064 1 1746 198 198 LYS CB C 33.234 0.040 1 1747 198 198 LYS CG C 25.750 0.040 1 1748 199 199 ARG H H 7.119 0.009 1 1749 199 199 ARG HA H 3.622 0.003 1 1750 199 199 ARG HB2 H 0.969 0.004 1 1751 199 199 ARG HB3 H 0.470 0.006 1 1752 199 199 ARG HG2 H 0.744 0.002 1 1753 199 199 ARG HG3 H -0.241 0.002 1 1754 199 199 ARG HD2 H 1.353 0.006 1 1755 199 199 ARG HD3 H 1.221 0.007 1 1756 199 199 ARG CA C 58.625 0.041 1 1757 199 199 ARG CB C 30.507 0.052 1 1758 199 199 ARG CG C 27.991 0.037 1 1759 199 199 ARG CD C 41.589 0.065 1 1760 200 200 TYR H H 7.276 0.005 1 1761 200 200 TYR HA H 4.439 0.002 1 1762 200 200 TYR HB2 H 2.245 0.004 1 1763 200 200 TYR HB3 H 1.748 0.001 1 1764 200 200 TYR HD1 H 6.080 0.000 3 1765 200 200 TYR HD2 H 6.080 0.000 3 1766 200 200 TYR HE1 H 6.073 0.008 3 1767 200 200 TYR HE2 H 6.073 0.008 3 1768 200 200 TYR CA C 54.859 0.049 1 1769 200 200 TYR CB C 36.695 0.048 1 1770 200 200 TYR CE1 C 116.258 0.000 1 1771 201 201 ARG H H 7.878 0.001 1 1772 201 201 ARG HA H 4.269 0.002 1 1773 201 201 ARG HB2 H 1.902 0.002 1 1774 201 201 ARG HB3 H 1.772 0.001 1 1775 201 201 ARG HG2 H 1.651 0.004 2 1776 201 201 ARG HG3 H 1.651 0.004 2 1777 201 201 ARG HD2 H 3.240 0.006 2 1778 201 201 ARG HD3 H 3.240 0.006 2 1779 201 201 ARG CA C 57.139 0.009 1 1780 201 201 ARG CB C 30.719 0.096 1 1781 201 201 ARG CG C 27.167 0.012 1 1782 201 201 ARG CD C 43.087 0.026 1 1783 202 202 ASN H H 8.543 0.001 1 1784 202 202 ASN HA H 4.990 0.001 1 1785 202 202 ASN HB2 H 2.930 0.003 1 1786 202 202 ASN HB3 H 2.835 0.001 1 1787 202 202 ASN HD21 H 6.954 0.000 1 1788 202 202 ASN HD22 H 7.637 0.003 1 1789 202 202 ASN CA C 52.524 0.026 1 1790 202 202 ASN CB C 38.719 0.068 1 1791 203 203 ILE H H 8.291 0.008 1 1792 203 203 ILE HA H 4.105 0.002 1 1793 203 203 ILE HB H 1.708 0.003 1 1794 203 203 ILE HG12 H 1.716 0.002 1 1795 203 203 ILE HG13 H 0.973 0.000 1 1796 203 203 ILE HG2 H 0.947 0.002 1 1797 203 203 ILE HD1 H 0.977 0.001 1 1798 203 203 ILE CA C 62.847 0.052 1 1799 203 203 ILE CB C 41.096 0.041 1 1800 203 203 ILE CG1 C 27.787 0.000 1 1801 203 203 ILE CG2 C 19.319 0.030 1 1802 203 203 ILE CD1 C 14.348 0.029 1 1803 204 204 ASN H H 9.450 0.001 1 1804 204 204 ASN HA H 5.132 0.001 1 1805 204 204 ASN HB2 H 2.959 0.003 2 1806 204 204 ASN HB3 H 2.959 0.003 2 1807 204 204 ASN HD21 H 7.071 0.000 1 1808 204 204 ASN CA C 54.513 0.058 1 1809 204 204 ASN CB C 39.761 0.062 1 1810 205 205 ALA H H 7.439 0.007 1 1811 205 205 ALA HA H 5.051 0.001 1 1812 205 205 ALA HB H 1.381 0.000 1 1813 205 205 ALA CA C 51.456 0.006 1 1814 205 205 ALA CB C 21.904 0.001 1 1815 206 206 VAL H H 8.728 0.000 1 1816 206 206 VAL HA H 5.302 0.004 1 1817 206 206 VAL HB H 1.898 0.004 1 1818 206 206 VAL HG1 H 0.924 0.001 2 1819 206 206 VAL HG2 H 0.841 0.006 2 1820 206 206 VAL CA C 60.200 0.023 1 1821 206 206 VAL CB C 34.559 0.016 1 1822 206 206 VAL CG1 C 23.384 0.000 1 1823 206 206 VAL CG2 C 22.195 0.008 1 1824 207 207 VAL H H 9.038 0.005 1 1825 207 207 VAL HA H 4.630 0.002 1 1826 207 207 VAL HB H 2.273 0.004 1 1827 207 207 VAL HG1 H 0.884 0.004 2 1828 207 207 VAL HG2 H 0.954 0.007 2 1829 207 207 VAL CA C 58.369 0.055 1 1830 207 207 VAL CB C 33.700 0.021 1 1831 207 207 VAL CG1 C 20.101 0.031 1 1832 207 207 VAL CG2 C 19.838 0.048 1 1833 208 208 PRO HA H 4.827 0.009 1 1834 208 208 PRO HB2 H 1.728 0.003 1 1835 208 208 PRO HB3 H 2.223 0.009 1 1836 208 208 PRO HG2 H 1.923 0.006 1 1837 208 208 PRO HG3 H 1.302 0.007 1 1838 208 208 PRO HD2 H 3.919 0.006 1 1839 208 208 PRO HD3 H 3.525 0.004 1 1840 208 208 PRO CA C 62.077 0.039 1 1841 208 208 PRO CB C 32.734 0.033 1 1842 208 208 PRO CG C 25.589 0.096 1 1843 208 208 PRO CD C 50.920 0.056 1 1844 209 209 GLY H H 7.352 0.003 1 1845 209 209 GLY HA2 H 4.779 0.013 1 1846 209 209 GLY HA3 H 3.609 0.011 1 1847 209 209 GLY CA C 47.753 0.044 1 1848 210 210 HIS H H 7.733 0.007 1 1849 210 210 HIS HA H 4.493 0.002 1 1850 210 210 HIS HB2 H 3.439 0.001 1 1851 210 210 HIS HB3 H 2.967 0.005 1 1852 210 210 HIS HD1 H 13.346 0.000 1 1853 210 210 HIS HD2 H 7.116 0.001 1 1854 210 210 HIS HE1 H 7.565 0.001 1 1855 210 210 HIS CA C 55.379 0.039 1 1856 210 210 HIS CB C 31.233 0.049 1 1857 210 210 HIS CD2 C 120.544 0.138 1 1858 210 210 HIS CE1 C 138.529 0.003 1 1859 211 211 GLY H H 9.424 0.007 1 1860 211 211 GLY HA2 H 4.622 0.001 1 1861 211 211 GLY HA3 H 3.870 0.001 1 1862 211 211 GLY CA C 43.749 0.023 1 1863 212 212 GLU H H 8.347 0.001 1 1864 212 212 GLU HA H 4.250 0.001 1 1865 212 212 GLU HB2 H 2.139 0.004 1 1866 212 212 GLU HB3 H 2.028 0.005 1 1867 212 212 GLU HG2 H 2.486 0.003 1 1868 212 212 GLU CA C 57.154 0.016 1 1869 212 212 GLU CB C 30.286 0.048 1 1870 212 212 GLU CG C 36.711 0.019 1 1871 213 213 VAL H H 8.389 0.001 1 1872 213 213 VAL HA H 3.943 0.004 1 1873 213 213 VAL HB H 2.114 0.002 1 1874 213 213 VAL HG1 H 1.219 0.004 2 1875 213 213 VAL HG2 H 1.113 0.003 2 1876 213 213 VAL CA C 64.058 0.022 1 1877 213 213 VAL CB C 32.179 0.000 1 1878 213 213 VAL CG1 C 23.458 0.016 1 1879 213 213 VAL CG2 C 21.524 0.039 1 1880 214 214 GLY H H 8.226 0.002 1 1881 214 214 GLY HA2 H 4.781 0.006 1 1882 214 214 GLY HA3 H 3.856 0.002 1 1883 214 214 GLY CA C 45.688 0.035 1 1884 215 215 ASP H H 8.448 0.001 1 1885 215 215 ASP HA H 4.913 0.001 1 1886 215 215 ASP HB2 H 3.640 0.001 1 1887 215 215 ASP HB3 H 2.836 0.009 1 1888 215 215 ASP CA C 52.726 0.044 1 1889 215 215 ASP CB C 41.601 0.011 1 1890 216 216 LYS H H 8.721 0.003 1 1891 216 216 LYS HA H 3.996 0.002 1 1892 216 216 LYS HB2 H 2.039 0.004 1 1893 216 216 LYS HB3 H 1.930 0.005 1 1894 216 216 LYS HG3 H 1.437 0.000 1 1895 216 216 LYS HD2 H 1.831 0.000 2 1896 216 216 LYS HD3 H 1.831 0.000 2 1897 216 216 LYS CA C 59.964 0.023 1 1898 216 216 LYS CB C 32.526 0.014 1 1899 217 217 GLY H H 9.322 0.002 1 1900 217 217 GLY HA2 H 4.264 0.002 1 1901 217 217 GLY HA3 H 3.985 0.001 1 1902 217 217 GLY CA C 47.213 0.023 1 1903 218 218 LEU H H 8.558 0.002 1 1904 218 218 LEU HA H 4.324 0.001 1 1905 218 218 LEU HB2 H 2.004 0.005 1 1906 218 218 LEU HB3 H 1.587 0.002 1 1907 218 218 LEU HG H 2.272 0.002 1 1908 218 218 LEU HD1 H 1.102 0.003 2 1909 218 218 LEU HD2 H 1.157 0.006 2 1910 218 218 LEU CA C 59.510 0.022 1 1911 218 218 LEU CB C 41.443 0.039 1 1912 218 218 LEU CG C 28.882 0.003 1 1913 218 218 LEU CD1 C 25.566 0.034 1 1914 218 218 LEU CD2 C 24.006 0.021 1 1915 219 219 LEU H H 8.046 0.001 1 1916 219 219 LEU HA H 4.090 0.004 1 1917 219 219 LEU HB2 H 2.330 0.002 1 1918 219 219 LEU HB3 H 1.549 0.002 1 1919 219 219 LEU HG H 1.793 0.009 1 1920 219 219 LEU HD1 H 1.122 0.005 2 1921 219 219 LEU HD2 H 1.026 0.009 2 1922 219 219 LEU CA C 59.777 0.002 1 1923 219 219 LEU CB C 40.352 0.038 1 1924 219 219 LEU CG C 29.339 0.155 1 1925 219 219 LEU CD1 C 27.249 0.046 1 1926 219 219 LEU CD2 C 25.344 0.055 1 1927 220 220 LEU H H 7.055 0.003 1 1928 220 220 LEU HA H 4.113 0.006 1 1929 220 220 LEU HB2 H 1.924 0.002 1 1930 220 220 LEU HB3 H 1.871 0.003 1 1931 220 220 LEU HG H 1.827 0.002 1 1932 220 220 LEU HD1 H 1.030 0.002 2 1933 220 220 LEU HD2 H 0.930 0.005 2 1934 220 220 LEU CA C 57.987 0.033 1 1935 220 220 LEU CB C 40.157 0.030 1 1936 220 220 LEU CG C 27.937 0.045 1 1937 220 220 LEU CD1 C 24.864 0.059 1 1938 220 220 LEU CD2 C 22.645 0.051 1 1939 221 221 HIS H H 8.837 0.003 1 1940 221 221 HIS HA H 4.519 0.002 1 1941 221 221 HIS HB2 H 3.347 0.010 1 1942 221 221 HIS HB3 H 3.233 0.001 1 1943 221 221 HIS HD2 H 6.890 0.009 1 1944 221 221 HIS HE1 H 8.326 0.001 1 1945 221 221 HIS CA C 58.962 0.042 1 1946 221 221 HIS CB C 30.178 0.038 1 1947 221 221 HIS CD2 C 119.375 0.033 1 1948 221 221 HIS CE1 C 139.069 0.000 1 1949 222 222 THR H H 7.730 0.003 1 1950 222 222 THR HA H 4.479 0.005 1 1951 222 222 THR HB H 3.400 0.002 1 1952 222 222 THR HG1 H 5.277 0.000 1 1953 222 222 THR HG2 H 1.251 0.003 1 1954 222 222 THR CA C 68.781 0.069 1 1955 222 222 THR CB C 68.705 0.018 1 1956 222 222 THR CG2 C 21.029 0.018 1 1957 223 223 LEU H H 7.548 0.004 1 1958 223 223 LEU HA H 3.943 0.003 1 1959 223 223 LEU HB2 H 2.142 0.004 1 1960 223 223 LEU HB3 H 1.452 0.004 1 1961 223 223 LEU HG H 1.885 0.005 1 1962 223 223 LEU HD1 H 0.912 0.002 2 1963 223 223 LEU HD2 H 1.015 0.002 2 1964 223 223 LEU CA C 58.362 0.037 1 1965 223 223 LEU CB C 41.393 0.026 1 1966 223 223 LEU CG C 26.765 0.033 1 1967 223 223 LEU CD1 C 25.678 0.054 1 1968 223 223 LEU CD2 C 23.935 0.071 1 1969 224 224 ASP H H 7.728 0.002 1 1970 224 224 ASP HA H 4.376 0.003 1 1971 224 224 ASP HB2 H 2.943 0.003 1 1972 224 224 ASP HB3 H 2.687 0.000 1 1973 224 224 ASP CA C 57.584 0.164 1 1974 224 224 ASP CB C 40.297 0.012 1 1975 225 225 LEU H H 7.474 0.005 1 1976 225 225 LEU HA H 3.987 0.003 1 1977 225 225 LEU HB2 H 1.782 0.002 1 1978 225 225 LEU HB3 H 1.028 0.004 1 1979 225 225 LEU HG H 1.257 0.001 1 1980 225 225 LEU HD1 H 0.369 0.001 2 1981 225 225 LEU HD2 H 0.536 0.001 2 1982 225 225 LEU CA C 56.306 0.020 1 1983 225 225 LEU CB C 42.213 0.045 1 1984 225 225 LEU CG C 25.424 0.115 1 1985 225 225 LEU CD1 C 25.716 0.040 1 1986 225 225 LEU CD2 C 21.897 0.021 1 1987 226 226 LEU H H 7.090 0.004 1 1988 226 226 LEU HA H 4.044 0.003 1 1989 226 226 LEU HB2 H 1.637 0.003 2 1990 226 226 LEU HB3 H 1.637 0.003 2 1991 226 226 LEU HG H 1.114 0.012 1 1992 226 226 LEU HD1 H 0.218 0.001 2 1993 226 226 LEU HD2 H 0.588 0.001 2 1994 226 226 LEU CA C 55.298 0.038 1 1995 226 226 LEU CB C 43.788 0.039 1 1996 226 226 LEU CG C 26.424 0.014 1 1997 226 226 LEU CD1 C 24.951 0.007 1 1998 226 226 LEU CD2 C 24.364 0.008 1 1999 227 227 LYS H H 7.092 0.003 1 2000 227 227 LYS HA H 4.055 0.001 1 2001 227 227 LYS HB2 H 1.859 0.003 2 2002 227 227 LYS HB3 H 1.859 0.003 2 2003 227 227 LYS HG2 H 1.627 0.003 1 2004 227 227 LYS HG3 H 1.518 0.001 1 2005 227 227 LYS HD2 H 1.748 0.000 2 2006 227 227 LYS HD3 H 1.748 0.000 2 2007 227 227 LYS CA C 58.774 0.009 1 2008 227 227 LYS CB C 33.527 0.005 1 2009 227 227 LYS CG C 25.170 0.005 1 2010 227 227 LYS CD C 29.473 0.000 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Intraresidual, i+1 and i-1 assignments directly in the NOESY spectra were used to generate the chemical shift lists in order to minimize chemical shift deviation during subsequent NMR structural calculations.' loop_ _Experiment_label '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BcII _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 2 2 GLN HE21 H 6.886 0.006 1 2 2 2 GLN HE22 H 7.566 0.006 1 3 2 2 GLN NE2 N 112.273 0.001 1 4 3 3 LYS HA H 4.413 0.000 1 5 3 3 LYS HB2 H 1.858 0.000 1 6 4 4 VAL H H 8.217 0.002 1 7 4 4 VAL HA H 4.191 0.002 1 8 4 4 VAL HB H 2.093 0.000 1 9 4 4 VAL HG1 H 0.960 0.000 2 10 4 4 VAL HG2 H 0.997 0.000 2 11 4 4 VAL N N 122.543 0.015 1 12 5 5 GLU H H 8.514 0.002 1 13 5 5 GLU HA H 4.413 0.001 1 14 5 5 GLU HB2 H 2.054 0.000 1 15 5 5 GLU HB3 H 1.968 0.000 1 16 5 5 GLU HG2 H 2.292 0.000 1 17 5 5 GLU N N 125.885 0.049 1 18 6 6 LYS H H 8.369 0.001 1 19 6 6 LYS HA H 4.468 0.000 1 20 6 6 LYS HB2 H 1.871 0.000 1 21 6 6 LYS HB3 H 1.806 0.000 1 22 6 6 LYS HG2 H 1.520 0.000 1 23 6 6 LYS N N 123.185 0.013 1 24 7 7 THR H H 8.351 0.002 1 25 7 7 THR HA H 4.318 0.001 1 26 7 7 THR HB H 4.095 0.003 1 27 7 7 THR HG2 H 1.361 0.005 1 28 7 7 THR N N 118.564 0.024 1 29 8 8 VAL H H 8.134 0.001 1 30 8 8 VAL HA H 5.169 0.000 1 31 8 8 VAL HB H 2.065 0.000 1 32 8 8 VAL HG1 H 1.025 0.000 2 33 8 8 VAL HG2 H 0.988 0.006 2 34 8 8 VAL N N 124.983 0.016 1 35 9 9 ILE H H 9.296 0.002 1 36 9 9 ILE HA H 4.514 0.000 1 37 9 9 ILE HB H 1.836 0.000 1 38 9 9 ILE HG12 H 1.590 0.000 1 39 9 9 ILE HG13 H 1.232 0.000 1 40 9 9 ILE HG2 H 0.912 0.000 1 41 9 9 ILE HD1 H 0.770 0.000 1 42 9 9 ILE N N 128.445 0.034 1 43 10 10 LYS H H 8.558 0.002 1 44 10 10 LYS HA H 5.588 0.006 1 45 10 10 LYS HB2 H 2.058 0.000 1 46 10 10 LYS HB3 H 1.869 0.000 1 47 10 10 LYS HG2 H 1.582 0.000 1 48 10 10 LYS HG3 H 1.545 0.000 1 49 10 10 LYS HD2 H 1.753 0.000 2 50 10 10 LYS HD3 H 1.753 0.000 2 51 10 10 LYS HE2 H 3.048 0.000 2 52 10 10 LYS HE3 H 3.048 0.000 2 53 10 10 LYS N N 124.197 0.009 1 54 11 11 ASN H H 8.469 0.001 1 55 11 11 ASN HA H 4.829 0.006 1 56 11 11 ASN HB2 H 3.560 0.000 1 57 11 11 ASN HB3 H 3.150 0.000 1 58 11 11 ASN HD21 H 6.945 0.000 1 59 11 11 ASN HD22 H 8.201 0.000 1 60 11 11 ASN N N 119.618 0.037 1 61 11 11 ASN ND2 N 112.507 0.000 1 62 12 12 GLU H H 8.950 0.002 1 63 12 12 GLU HA H 4.095 0.006 1 64 12 12 GLU HB2 H 2.205 0.000 1 65 12 12 GLU HB3 H 2.160 0.000 1 66 12 12 GLU HG2 H 2.448 0.000 1 67 12 12 GLU N N 119.803 0.011 1 68 13 13 THR H H 7.440 0.000 1 69 13 13 THR HA H 4.352 0.000 1 70 13 13 THR HB H 4.502 0.000 1 71 13 13 THR HG2 H 1.345 0.000 1 72 13 13 THR N N 104.255 0.018 1 73 14 14 GLY H H 7.699 0.000 1 74 14 14 GLY HA2 H 4.262 0.000 1 75 14 14 GLY HA3 H 3.660 0.001 1 76 14 14 GLY N N 110.433 0.003 1 77 15 15 THR H H 8.195 0.001 1 78 15 15 THR HA H 4.237 0.003 1 79 15 15 THR HB H 4.564 0.000 1 80 15 15 THR HG2 H 1.304 0.000 1 81 15 15 THR N N 111.783 0.006 1 82 16 16 ILE H H 7.890 0.002 1 83 16 16 ILE HA H 5.050 0.000 1 84 16 16 ILE HB H 1.466 0.000 1 85 16 16 ILE HG12 H 1.694 0.000 1 86 16 16 ILE HG13 H 1.067 0.000 1 87 16 16 ILE HG2 H 1.031 0.000 1 88 16 16 ILE HD1 H 0.943 0.000 1 89 16 16 ILE N N 119.859 0.013 1 90 17 17 SER H H 9.187 0.001 1 91 17 17 SER HA H 5.607 0.009 1 92 17 17 SER HB2 H 3.799 0.000 1 93 17 17 SER HB3 H 3.767 0.000 1 94 17 17 SER N N 119.482 0.003 1 95 18 18 ILE H H 9.451 0.002 1 96 18 18 ILE HA H 5.902 0.000 1 97 18 18 ILE HB H 2.113 0.000 1 98 18 18 ILE HG12 H 1.840 0.000 1 99 18 18 ILE HG13 H 1.191 0.000 1 100 18 18 ILE HG2 H 0.997 0.000 1 101 18 18 ILE HD1 H 0.506 0.000 1 102 18 18 ILE N N 119.623 0.005 1 103 19 19 SER H H 9.405 0.002 1 104 19 19 SER HA H 5.684 0.004 1 105 19 19 SER HB2 H 3.848 0.000 1 106 19 19 SER HB3 H 3.807 0.000 1 107 19 19 SER N N 118.167 0.013 1 108 20 20 GLN H H 8.358 0.001 1 109 20 20 GLN HA H 2.939 0.000 1 110 20 20 GLN HB2 H 1.483 0.000 1 111 20 20 GLN HB3 H 0.010 0.000 1 112 20 20 GLN HG2 H 1.360 0.000 1 113 20 20 GLN HG3 H 0.944 0.002 1 114 20 20 GLN N N 129.033 0.035 1 115 21 21 LEU H H 8.631 0.002 1 116 21 21 LEU HA H 4.520 0.000 1 117 21 21 LEU HB2 H 1.429 0.000 1 118 21 21 LEU HB3 H 1.369 0.005 1 119 21 21 LEU HG H 1.555 0.000 1 120 21 21 LEU HD1 H 0.763 0.000 2 121 21 21 LEU HD2 H 0.785 0.000 2 122 21 21 LEU N N 127.510 0.009 1 123 22 22 ASN H H 8.303 0.001 1 124 22 22 ASN HA H 4.491 0.000 1 125 22 22 ASN HB2 H 2.933 0.000 1 126 22 22 ASN HB3 H 2.685 0.000 1 127 22 22 ASN HD21 H 6.679 0.005 1 128 22 22 ASN HD22 H 6.821 0.003 1 129 22 22 ASN N N 115.389 0.078 1 130 22 22 ASN ND2 N 110.080 0.029 1 131 23 23 LYS HA H 3.998 0.005 1 132 24 24 ASN H H 8.389 0.000 1 133 24 24 ASN HA H 5.205 0.000 1 134 24 24 ASN HB2 H 3.488 0.001 1 135 24 24 ASN HB3 H 2.741 0.005 1 136 24 24 ASN HD21 H 7.019 0.012 1 137 24 24 ASN HD22 H 7.366 0.003 1 138 24 24 ASN ND2 N 112.430 0.065 1 139 25 25 VAL H H 7.682 0.001 1 140 25 25 VAL HA H 4.879 0.001 1 141 25 25 VAL HB H 1.531 0.000 1 142 25 25 VAL HG1 H 0.762 0.000 2 143 25 25 VAL HG2 H 0.438 0.000 2 144 25 25 VAL N N 119.861 0.010 1 145 26 26 TRP H H 9.530 0.001 1 146 26 26 TRP HA H 5.391 0.001 1 147 26 26 TRP HB2 H 3.333 0.000 1 148 26 26 TRP HB3 H 2.961 0.000 1 149 26 26 TRP HD1 H 6.941 0.002 1 150 26 26 TRP HE1 H 10.423 0.001 1 151 26 26 TRP HE3 H 7.289 0.010 1 152 26 26 TRP HZ2 H 7.642 0.000 1 153 26 26 TRP HZ3 H 6.940 0.000 1 154 26 26 TRP N N 128.501 0.010 1 155 26 26 TRP NE1 N 132.062 0.013 1 156 27 27 VAL H H 9.979 0.001 1 157 27 27 VAL HA H 4.853 0.004 1 158 27 27 VAL HB H 2.187 0.000 1 159 27 27 VAL HG1 H 1.002 0.000 2 160 27 27 VAL HG2 H 1.043 0.000 2 161 27 27 VAL N N 124.551 0.006 1 162 28 28 HIS H H 8.532 0.002 1 163 28 28 HIS HA H 5.763 0.022 1 164 28 28 HIS HB2 H 3.324 0.000 1 165 28 28 HIS HB3 H 2.596 0.000 1 166 28 28 HIS N N 126.474 0.017 1 167 29 29 THR H H 9.416 0.001 1 168 29 29 THR HA H 6.127 0.003 1 169 29 29 THR HB H 3.766 0.000 1 170 29 29 THR HG2 H 1.314 0.000 1 171 29 29 THR N N 121.810 0.011 1 172 30 30 GLU H H 8.925 0.002 1 173 30 30 GLU HA H 5.998 0.005 1 174 30 30 GLU HB2 H 2.567 0.000 1 175 30 30 GLU HB3 H 2.353 0.000 1 176 30 30 GLU HG2 H 2.594 0.000 1 177 30 30 GLU HG3 H 2.372 0.000 1 178 30 30 GLU N N 123.246 0.006 1 179 31 31 LEU H H 8.717 0.002 1 180 31 31 LEU HA H 4.676 0.004 1 181 31 31 LEU HB2 H 1.673 0.000 1 182 31 31 LEU HB3 H 1.501 0.000 1 183 31 31 LEU HG H 1.657 0.000 1 184 31 31 LEU HD1 H 0.917 0.000 2 185 31 31 LEU HD2 H 0.859 0.000 2 186 31 31 LEU N N 123.300 0.012 1 187 32 32 GLY H H 8.190 0.001 1 188 32 32 GLY HA2 H 3.838 0.004 1 189 32 32 GLY HA3 H 1.777 0.006 1 190 32 32 GLY N N 112.902 0.066 1 191 33 33 SER H H 7.506 0.001 1 192 33 33 SER HA H 4.917 0.000 1 193 33 33 SER HB2 H 3.583 0.000 1 194 33 33 SER HB3 H 3.511 0.000 1 195 33 33 SER N N 114.655 0.007 1 196 34 34 PHE H H 8.735 0.003 1 197 34 34 PHE HA H 4.725 0.000 1 198 34 34 PHE HB2 H 2.995 0.000 1 199 34 34 PHE HB3 H 2.801 0.000 1 200 34 34 PHE HD1 H 7.385 0.000 3 201 34 34 PHE HD2 H 7.385 0.000 3 202 34 34 PHE N N 125.750 0.022 1 203 35 35 ASN HA H 4.268 0.000 1 204 35 35 ASN HB2 H 3.077 0.006 1 205 35 35 ASN HB3 H 2.458 0.001 1 206 35 35 ASN HD21 H 6.730 0.005 1 207 35 35 ASN HD22 H 7.398 0.006 1 208 35 35 ASN ND2 N 112.283 0.044 1 209 36 36 GLY H H 8.459 0.001 1 210 36 36 GLY HA2 H 4.188 0.017 1 211 36 36 GLY HA3 H 3.588 0.000 1 212 36 36 GLY N N 103.943 0.003 1 213 37 37 GLU H H 7.750 0.001 1 214 37 37 GLU HA H 4.628 0.008 1 215 37 37 GLU HB2 H 2.105 0.000 1 216 37 37 GLU HB3 H 2.018 0.000 1 217 37 37 GLU HG2 H 2.336 0.000 1 218 37 37 GLU HG3 H 2.261 0.000 1 219 37 37 GLU N N 120.701 0.007 1 220 38 38 ALA H H 8.462 0.001 1 221 38 38 ALA HA H 4.910 0.000 1 222 38 38 ALA HB H 1.354 0.000 1 223 38 38 ALA N N 126.325 0.007 1 224 39 39 VAL H H 8.434 0.004 1 225 39 39 VAL HA H 4.797 0.000 1 226 39 39 VAL HB H 2.016 0.000 1 227 39 39 VAL HG1 H 1.313 0.000 2 228 39 39 VAL HG2 H 1.089 0.000 2 229 39 39 VAL N N 124.541 0.022 1 230 40 40 PRO HA H 5.785 0.000 1 231 40 40 PRO HB2 H 2.161 0.000 1 232 40 40 PRO HB3 H 2.392 0.000 1 233 40 40 PRO HG2 H 2.342 0.000 1 234 40 40 PRO HG3 H 2.149 0.000 1 235 40 40 PRO HD2 H 4.195 0.000 1 236 40 40 PRO HD3 H 3.813 0.000 1 237 41 41 SER H H 9.140 0.002 1 238 41 41 SER HA H 4.793 0.003 1 239 41 41 SER HB2 H 3.726 0.000 1 240 41 41 SER HB3 H 3.668 0.000 1 241 41 41 SER N N 118.466 0.006 1 242 42 42 ASN H H 8.477 0.003 1 243 42 42 ASN HA H 6.324 0.001 1 244 42 42 ASN HB2 H 2.729 0.003 1 245 42 42 ASN HB3 H 2.482 0.014 1 246 42 42 ASN HD21 H 7.249 0.000 1 247 42 42 ASN HD22 H 8.492 0.001 1 248 42 42 ASN N N 116.935 0.028 1 249 42 42 ASN ND2 N 117.484 0.000 1 250 43 43 GLY H H 8.671 0.003 1 251 43 43 GLY HA2 H 4.088 0.003 1 252 43 43 GLY HA3 H 3.546 0.000 1 253 43 43 GLY N N 108.471 0.004 1 254 44 44 LEU H H 9.080 0.004 1 255 44 44 LEU HA H 5.721 0.010 1 256 44 44 LEU HB2 H 1.785 0.000 1 257 44 44 LEU HB3 H 1.395 0.000 1 258 44 44 LEU HG H 1.891 0.000 1 259 44 44 LEU HD1 H 0.883 0.000 2 260 44 44 LEU HD2 H 0.884 0.000 2 261 44 44 LEU N N 120.580 0.023 1 262 45 45 VAL H H 10.044 0.002 1 263 45 45 VAL HA H 4.576 0.001 1 264 45 45 VAL HB H 2.191 0.000 1 265 45 45 VAL HG1 H 1.030 0.000 2 266 45 45 VAL HG2 H 0.659 0.000 2 267 45 45 VAL N N 124.510 0.011 1 268 46 46 LEU H H 9.548 0.003 1 269 46 46 LEU HA H 5.140 0.001 1 270 46 46 LEU HB2 H 1.968 0.000 1 271 46 46 LEU HB3 H 1.364 0.000 1 272 46 46 LEU HG H 1.617 0.000 1 273 46 46 LEU HD1 H 0.982 0.000 2 274 46 46 LEU HD2 H 0.741 0.000 2 275 46 46 LEU N N 126.171 0.016 1 276 47 47 ASN H H 8.840 0.001 1 277 47 47 ASN HA H 4.694 0.000 1 278 47 47 ASN HB2 H 2.995 0.000 1 279 47 47 ASN HB3 H 1.623 0.000 1 280 47 47 ASN HD21 H 7.130 0.005 1 281 47 47 ASN HD22 H 7.295 0.003 1 282 47 47 ASN N N 122.965 0.011 1 283 47 47 ASN ND2 N 110.112 0.021 1 284 48 48 THR H H 7.367 0.001 1 285 48 48 THR HA H 5.194 0.000 1 286 48 48 THR HB H 4.879 0.000 1 287 48 48 THR HG1 H 5.671 0.000 1 288 48 48 THR HG2 H 1.203 0.000 1 289 48 48 THR N N 115.706 0.018 1 290 49 49 SER HA H 4.297 0.000 1 291 49 49 SER HB2 H 4.155 0.000 1 292 49 49 SER HB3 H 4.022 0.000 1 293 50 50 LYS H H 8.145 0.003 1 294 50 50 LYS HA H 4.702 0.003 1 295 50 50 LYS HB2 H 2.107 0.005 1 296 50 50 LYS HB3 H 1.649 0.000 1 297 50 50 LYS HG2 H 1.584 0.000 1 298 50 50 LYS HG3 H 1.526 0.000 1 299 50 50 LYS N N 120.733 0.044 1 300 51 51 GLY H H 7.323 0.002 1 301 51 51 GLY HA2 H 4.744 0.003 1 302 51 51 GLY HA3 H 3.918 0.002 1 303 51 51 GLY N N 106.815 0.021 1 304 52 52 LEU H H 9.009 0.002 1 305 52 52 LEU HA H 5.188 0.001 1 306 52 52 LEU HB2 H 1.749 0.000 1 307 52 52 LEU HB3 H 0.912 0.000 1 308 52 52 LEU HG H 1.392 0.000 1 309 52 52 LEU HD1 H 0.724 0.000 2 310 52 52 LEU HD2 H 0.402 0.000 2 311 52 52 LEU N N 120.352 0.011 1 312 53 53 VAL H H 8.596 0.001 1 313 53 53 VAL HA H 4.880 0.004 1 314 53 53 VAL HB H 1.570 0.000 1 315 53 53 VAL HG1 H 0.166 0.000 2 316 53 53 VAL HG2 H 0.203 0.000 2 317 53 53 VAL N N 121.624 0.050 1 318 54 54 LEU H H 8.578 0.001 1 319 54 54 LEU HA H 5.665 0.002 1 320 54 54 LEU HB2 H 1.961 0.000 1 321 54 54 LEU HB3 H 1.753 0.000 1 322 54 54 LEU HG H 1.835 0.000 1 323 54 54 LEU HD1 H 0.810 0.000 2 324 54 54 LEU HD2 H 0.736 0.000 2 325 54 54 LEU N N 124.536 0.019 1 326 55 55 VAL H H 9.385 0.001 1 327 55 55 VAL HA H 4.385 0.003 1 328 55 55 VAL HB H 2.060 0.000 1 329 55 55 VAL HG1 H 1.035 0.000 2 330 55 55 VAL HG2 H 0.872 0.000 2 331 55 55 VAL N N 122.756 0.009 1 332 56 56 ASP H H 9.290 0.003 1 333 56 56 ASP HA H 4.678 0.001 1 334 56 56 ASP HB2 H 3.490 0.009 1 335 56 56 ASP HB3 H 2.607 0.002 1 336 56 56 ASP N N 120.869 0.056 1 337 57 57 SER H H 8.285 0.003 1 338 57 57 SER HA H 4.428 0.004 1 339 57 57 SER HB2 H 4.012 0.000 1 340 57 57 SER HB3 H 3.583 0.000 1 341 57 57 SER N N 114.292 0.021 1 342 58 58 SER H H 7.689 0.002 1 343 58 58 SER HA H 4.452 0.006 1 344 58 58 SER HB2 H 3.521 0.000 1 345 58 58 SER HB3 H 3.317 0.000 1 346 58 58 SER N N 116.459 0.011 1 347 59 59 TRP H H 7.487 0.001 1 348 59 59 TRP HA H 4.255 0.003 1 349 59 59 TRP HB2 H 3.542 0.000 1 350 59 59 TRP HB3 H 2.835 0.000 1 351 59 59 TRP HD1 H 7.132 0.010 1 352 59 59 TRP HE1 H 9.453 0.005 1 353 59 59 TRP HZ2 H 7.235 0.000 1 354 59 59 TRP N N 110.389 0.014 1 355 59 59 TRP NE1 N 129.895 0.020 1 356 60 60 ASP H H 7.347 0.001 1 357 60 60 ASP HA H 4.626 0.001 1 358 60 60 ASP HB2 H 3.285 0.004 1 359 60 60 ASP HB3 H 3.063 0.002 1 360 60 60 ASP N N 109.302 0.018 1 361 61 61 ASP H H 8.804 0.003 1 362 61 61 ASP HA H 4.591 0.001 1 363 61 61 ASP HB2 H 2.710 0.002 1 364 61 61 ASP HB3 H 2.599 0.012 1 365 61 61 ASP N N 119.971 0.026 1 366 62 62 LYS H H 8.197 0.001 1 367 62 62 LYS HA H 4.099 0.007 1 368 62 62 LYS HB2 H 2.013 0.000 2 369 62 62 LYS HB3 H 2.013 0.000 2 370 62 62 LYS HG2 H 1.569 0.000 1 371 62 62 LYS HG3 H 1.489 0.000 1 372 62 62 LYS HD2 H 1.797 0.000 2 373 62 62 LYS HD3 H 1.797 0.000 2 374 62 62 LYS N N 123.941 0.014 1 375 63 63 LEU H H 9.514 0.001 1 376 63 63 LEU HA H 4.207 0.003 1 377 63 63 LEU HB2 H 1.920 0.000 1 378 63 63 LEU HB3 H 1.461 0.000 1 379 63 63 LEU HG H 2.006 0.000 1 380 63 63 LEU HD1 H 1.166 0.000 2 381 63 63 LEU HD2 H 1.026 0.000 2 382 63 63 LEU N N 121.863 0.012 1 383 64 64 THR H H 7.694 0.001 1 384 64 64 THR HA H 4.243 0.000 1 385 64 64 THR HB H 3.645 0.000 1 386 64 64 THR HG2 H 1.115 0.000 1 387 64 64 THR N N 113.487 0.005 1 388 65 65 LYS H H 8.590 0.004 1 389 65 65 LYS HA H 3.678 0.003 1 390 65 65 LYS HB2 H 2.055 0.000 1 391 65 65 LYS HB3 H 2.009 0.000 1 392 65 65 LYS HG2 H 1.475 0.000 1 393 65 65 LYS HG3 H 1.379 0.000 1 394 65 65 LYS HD2 H 1.743 0.000 2 395 65 65 LYS HD3 H 1.743 0.000 2 396 65 65 LYS HE2 H 3.045 0.000 2 397 65 65 LYS HE3 H 3.045 0.000 2 398 65 65 LYS N N 121.998 0.044 1 399 66 66 GLU H H 7.592 0.002 1 400 66 66 GLU HA H 4.043 0.000 1 401 66 66 GLU HB2 H 2.091 0.000 1 402 66 66 GLU HB3 H 2.031 0.000 1 403 66 66 GLU HG3 H 2.265 0.000 1 404 66 66 GLU N N 118.378 0.006 1 405 67 67 LEU H H 8.474 0.001 1 406 67 67 LEU HA H 4.046 0.009 1 407 67 67 LEU HB2 H 2.129 0.000 1 408 67 67 LEU HB3 H 1.427 0.000 1 409 67 67 LEU HG H 1.146 0.000 1 410 67 67 LEU HD1 H 0.112 0.000 2 411 67 67 LEU HD2 H 0.655 0.000 2 412 67 67 LEU N N 121.977 0.024 1 413 68 68 ILE H H 8.302 0.003 1 414 68 68 ILE HA H 3.438 0.001 1 415 68 68 ILE HB H 1.811 0.000 1 416 68 68 ILE HG12 H 1.715 0.000 1 417 68 68 ILE HG13 H 0.828 0.000 1 418 68 68 ILE HG2 H 0.798 0.000 1 419 68 68 ILE HD1 H 0.597 0.000 1 420 68 68 ILE N N 118.050 0.042 1 421 69 69 GLU HA H 4.051 0.000 1 422 69 69 GLU HG2 H 2.574 0.000 1 423 70 70 MET H H 8.405 0.001 1 424 70 70 MET HA H 4.070 0.000 1 425 70 70 MET HB2 H 2.330 0.000 1 426 70 70 MET HB3 H 2.183 0.000 1 427 70 70 MET HG2 H 2.703 0.000 1 428 70 70 MET HG3 H 2.258 0.000 1 429 70 70 MET HE H 1.893 0.000 1 430 70 70 MET N N 118.581 0.013 1 431 71 71 VAL H H 8.464 0.007 1 432 71 71 VAL HA H 4.028 0.000 1 433 71 71 VAL HB H 2.281 0.000 1 434 71 71 VAL HG1 H 1.057 0.000 2 435 71 71 VAL HG2 H 1.125 0.000 2 436 71 71 VAL N N 112.989 0.023 1 437 72 72 GLU H H 8.815 0.003 1 438 72 72 GLU HA H 4.525 0.000 1 439 72 72 GLU HB2 H 2.035 0.000 1 440 72 72 GLU HB3 H 1.904 0.000 1 441 72 72 GLU HG2 H 3.008 0.000 1 442 72 72 GLU HG3 H 2.737 0.000 1 443 72 72 GLU N N 122.992 0.018 1 444 73 73 LYS H H 7.688 0.002 1 445 73 73 LYS HA H 4.092 0.000 1 446 73 73 LYS HB2 H 1.945 0.000 2 447 73 73 LYS HB3 H 1.945 0.000 2 448 73 73 LYS HG2 H 1.534 0.000 1 449 73 73 LYS HG3 H 1.447 0.000 1 450 73 73 LYS HD2 H 1.755 0.000 2 451 73 73 LYS HD3 H 1.755 0.000 2 452 73 73 LYS HE2 H 3.042 0.000 2 453 73 73 LYS HE3 H 3.042 0.000 2 454 73 73 LYS N N 118.451 0.011 1 455 74 74 LYS H H 7.709 0.004 1 456 74 74 LYS HA H 3.962 0.013 1 457 74 74 LYS HB2 H 1.588 0.000 1 458 74 74 LYS HB3 H 1.184 0.000 1 459 74 74 LYS HG2 H 0.393 0.000 1 460 74 74 LYS HG3 H 0.134 0.000 1 461 74 74 LYS HD2 H 1.057 0.000 1 462 74 74 LYS HD3 H 0.940 0.000 1 463 74 74 LYS N N 118.493 0.019 1 464 75 75 PHE H H 8.144 0.002 1 465 75 75 PHE HA H 4.470 0.006 1 466 75 75 PHE HB2 H 3.140 0.000 1 467 75 75 PHE HB3 H 2.746 0.000 1 468 75 75 PHE HD1 H 7.397 0.023 3 469 75 75 PHE HD2 H 7.397 0.023 3 470 75 75 PHE HE1 H 6.705 0.000 3 471 75 75 PHE HE2 H 6.705 0.000 3 472 75 75 PHE N N 112.788 0.049 1 473 76 76 GLN H H 7.797 0.001 1 474 76 76 GLN HA H 3.978 0.000 1 475 76 76 GLN HB2 H 2.306 0.000 2 476 76 76 GLN HB3 H 2.306 0.000 2 477 76 76 GLN HG2 H 2.326 0.000 1 478 76 76 GLN HG3 H 2.289 0.000 1 479 76 76 GLN HE21 H 6.895 0.008 1 480 76 76 GLN HE22 H 7.767 0.008 1 481 76 76 GLN N N 116.238 0.049 1 482 76 76 GLN NE2 N 113.427 0.042 1 483 77 77 LYS H H 7.528 0.001 1 484 77 77 LYS HA H 4.569 0.000 1 485 77 77 LYS HB2 H 1.910 0.000 1 486 77 77 LYS HB3 H 1.466 0.000 1 487 77 77 LYS HG2 H 1.558 0.000 1 488 77 77 LYS HG3 H 1.411 0.000 1 489 77 77 LYS HD2 H 1.596 0.000 2 490 77 77 LYS HD3 H 1.596 0.000 2 491 77 77 LYS HE2 H 3.115 0.000 2 492 77 77 LYS HE3 H 3.115 0.000 2 493 77 77 LYS N N 115.424 0.015 1 494 78 78 ARG H H 8.101 0.001 1 495 78 78 ARG HA H 4.532 0.000 1 496 78 78 ARG HB2 H 1.722 0.000 2 497 78 78 ARG HB3 H 1.722 0.000 2 498 78 78 ARG HG2 H 1.722 0.000 2 499 78 78 ARG HG3 H 1.627 0.000 1 500 78 78 ARG HD2 H 3.196 0.000 2 501 78 78 ARG HD3 H 3.196 0.000 2 502 78 78 ARG N N 116.612 0.006 1 503 79 79 VAL H H 10.180 0.000 1 504 79 79 VAL HA H 4.581 0.002 1 505 79 79 VAL HB H 2.051 0.000 1 506 79 79 VAL HG1 H 1.034 0.000 2 507 79 79 VAL HG2 H 0.801 0.000 2 508 79 79 VAL N N 123.738 0.004 1 509 80 80 THR H H 9.026 0.004 1 510 80 80 THR HA H 4.607 0.013 1 511 80 80 THR HB H 4.354 0.000 1 512 80 80 THR HG1 H 6.266 0.003 1 513 80 80 THR HG2 H 1.303 0.000 1 514 80 80 THR N N 116.383 0.051 1 515 81 81 ASP H H 7.232 0.002 1 516 81 81 ASP HA H 5.789 0.001 1 517 81 81 ASP HB2 H 2.290 0.000 2 518 81 81 ASP HB3 H 2.290 0.000 2 519 81 81 ASP N N 119.708 0.008 1 520 82 82 VAL H H 9.423 0.001 1 521 82 82 VAL HA H 5.566 0.009 1 522 82 82 VAL HB H 1.743 0.000 1 523 82 82 VAL HG1 H 0.896 0.000 2 524 82 82 VAL HG2 H 0.814 0.000 2 525 82 82 VAL N N 119.427 0.025 1 526 83 83 ILE H H 8.858 0.000 1 527 83 83 ILE HA H 4.505 0.005 1 528 83 83 ILE HB H 1.736 0.000 1 529 83 83 ILE HG12 H 1.547 0.000 1 530 83 83 ILE HG13 H 0.910 0.000 1 531 83 83 ILE HG2 H 0.780 0.000 1 532 83 83 ILE HD1 H 0.802 0.000 1 533 83 83 ILE N N 127.577 0.010 1 534 84 84 ILE H H 8.586 0.002 1 535 84 84 ILE HA H 5.055 0.005 1 536 84 84 ILE HB H 1.941 0.000 1 537 84 84 ILE HG12 H 1.476 0.000 1 538 84 84 ILE HG13 H 1.245 0.000 1 539 84 84 ILE HG2 H 0.797 0.000 1 540 84 84 ILE HD1 H 0.760 0.000 1 541 84 84 ILE N N 129.819 0.003 1 542 85 85 THR H H 11.079 0.003 1 543 85 85 THR HA H 4.408 0.000 1 544 85 85 THR HB H 4.706 0.000 1 545 85 85 THR HG2 H 1.144 0.000 1 546 85 85 THR N N 119.508 0.008 1 547 86 86 HIS H H 7.149 0.002 1 548 86 86 HIS HA H 4.744 0.000 1 549 86 86 HIS HB2 H 3.658 0.000 1 550 86 86 HIS HB3 H 3.496 0.000 1 551 86 86 HIS N N 108.078 0.018 1 552 87 87 ALA H H 8.764 0.002 1 553 87 87 ALA HA H 4.340 0.005 1 554 87 87 ALA HB H 1.404 0.000 1 555 87 87 ALA N N 121.931 0.008 1 556 88 88 HIS H H 6.266 0.005 1 557 88 88 HIS HA H 5.398 0.000 1 558 88 88 HIS HB2 H 3.691 0.000 1 559 88 88 HIS HB3 H 3.316 0.000 1 560 88 88 HIS HD2 H 7.502 0.000 1 561 88 88 HIS N N 115.617 0.018 1 562 89 89 ALA H H 8.921 0.007 1 563 89 89 ALA HA H 3.659 0.007 1 564 89 89 ALA HB H 1.840 0.000 1 565 89 89 ALA N N 124.236 0.008 1 566 90 90 ASP H H 8.194 0.002 1 567 90 90 ASP HA H 2.404 0.000 1 568 90 90 ASP HB2 H 1.674 0.000 1 569 90 90 ASP HB3 H 0.527 0.000 1 570 90 90 ASP N N 112.454 0.037 1 571 91 91 ARG H H 6.739 0.003 1 572 91 91 ARG HA H 3.882 0.000 1 573 91 91 ARG HB2 H 2.061 0.000 1 574 91 91 ARG HB3 H 1.962 0.000 1 575 91 91 ARG HG2 H 0.772 0.000 2 576 91 91 ARG HG3 H 0.772 0.000 2 577 91 91 ARG N N 111.439 0.022 1 578 92 92 ILE H H 7.812 0.003 1 579 92 92 ILE HA H 3.950 0.008 1 580 92 92 ILE HB H 1.282 0.000 1 581 92 92 ILE HG12 H 1.729 0.000 1 582 92 92 ILE HG13 H 1.267 0.000 1 583 92 92 ILE HG2 H 0.607 0.000 1 584 92 92 ILE HD1 H -0.175 0.000 1 585 92 92 ILE N N 118.652 0.028 1 586 93 93 GLY H H 8.422 0.001 1 587 93 93 GLY HA2 H 4.309 0.000 1 588 93 93 GLY HA3 H 3.654 0.000 1 589 93 93 GLY N N 114.865 0.032 1 590 94 94 GLY H H 7.255 0.001 1 591 94 94 GLY HA2 H 4.685 0.005 1 592 94 94 GLY HA3 H 3.921 0.000 1 593 94 94 GLY N N 106.183 0.004 1 594 95 95 ILE H H 8.173 0.002 1 595 95 95 ILE HA H 3.929 0.000 1 596 95 95 ILE HB H 1.989 0.000 1 597 95 95 ILE HG12 H 1.241 0.000 2 598 95 95 ILE HG13 H 1.241 0.000 2 599 95 95 ILE HG2 H 1.321 0.000 1 600 95 95 ILE HD1 H 0.750 0.000 1 601 95 95 ILE N N 119.804 0.041 1 602 96 96 LYS H H 9.266 0.003 1 603 96 96 LYS HA H 3.956 0.019 1 604 96 96 LYS HB2 H 2.208 0.000 1 605 96 96 LYS HB3 H 2.141 0.000 1 606 96 96 LYS HG2 H 1.703 0.000 1 607 96 96 LYS HG3 H 1.475 0.000 1 608 96 96 LYS HD2 H 1.831 0.000 2 609 96 96 LYS HD3 H 1.831 0.000 2 610 96 96 LYS N N 125.422 0.044 1 611 97 97 THR H H 7.917 0.001 1 612 97 97 THR HA H 3.876 0.000 1 613 97 97 THR HB H 4.521 0.000 1 614 97 97 THR HG2 H 1.044 0.000 1 615 97 97 THR N N 118.207 0.007 1 616 98 98 LEU H H 7.692 0.001 1 617 98 98 LEU HA H 3.826 0.000 1 618 98 98 LEU HB2 H 2.220 0.000 1 619 98 98 LEU HB3 H 1.211 0.000 1 620 98 98 LEU HG H 2.109 0.000 1 621 98 98 LEU HD1 H 0.764 0.000 2 622 98 98 LEU HD2 H 0.601 0.000 2 623 98 98 LEU N N 117.654 0.008 1 624 99 99 LYS H H 8.295 0.005 1 625 100 100 GLU H H 8.491 0.006 1 626 100 100 GLU HA H 4.096 0.000 1 627 100 100 GLU HB2 H 2.285 0.000 1 628 100 100 GLU HB3 H 2.162 0.000 1 629 100 100 GLU HG2 H 2.497 0.000 1 630 100 100 GLU HG3 H 2.398 0.000 1 631 100 100 GLU N N 121.210 0.015 1 632 101 101 ARG H H 7.505 0.001 1 633 101 101 ARG HA H 4.424 0.000 1 634 101 101 ARG HB2 H 2.241 0.000 1 635 101 101 ARG HB3 H 1.697 0.000 1 636 101 101 ARG HG2 H 1.998 0.000 1 637 101 101 ARG HG3 H 1.712 0.000 1 638 101 101 ARG HD2 H 3.261 0.000 1 639 101 101 ARG HD3 H 3.048 0.000 1 640 101 101 ARG N N 115.767 0.055 1 641 102 102 GLY H H 7.885 0.001 1 642 102 102 GLY HA2 H 4.087 0.008 1 643 102 102 GLY HA3 H 3.858 0.000 1 644 102 102 GLY N N 108.914 0.003 1 645 103 103 ILE H H 8.092 0.004 1 646 103 103 ILE HA H 3.606 0.005 1 647 103 103 ILE HB H 1.635 0.000 1 648 103 103 ILE HG12 H 1.545 0.000 1 649 103 103 ILE HG13 H 0.982 0.000 1 650 103 103 ILE HG2 H 0.597 0.000 1 651 103 103 ILE HD1 H 0.822 0.000 1 652 103 103 ILE N N 122.389 0.015 1 653 104 104 LYS H H 7.444 0.003 1 654 104 104 LYS HA H 3.994 0.001 1 655 104 104 LYS HB2 H 2.134 0.000 1 656 104 104 LYS HB3 H 1.093 0.000 1 657 104 104 LYS HG2 H 1.702 0.000 1 658 104 104 LYS HG3 H 1.476 0.000 1 659 104 104 LYS HD2 H 1.830 0.000 2 660 104 104 LYS HD3 H 1.830 0.000 2 661 104 104 LYS HE2 H 3.177 0.000 2 662 104 104 LYS HE3 H 3.177 0.000 2 663 104 104 LYS N N 127.055 0.035 1 664 105 105 ALA H H 8.610 0.001 1 665 105 105 ALA HA H 4.941 0.006 1 666 105 105 ALA HB H 1.120 0.000 1 667 105 105 ALA N N 129.486 0.051 1 668 106 106 HIS H H 9.339 0.001 1 669 106 106 HIS HA H 5.104 0.001 1 670 106 106 HIS HB2 H 3.541 0.000 1 671 106 106 HIS HB3 H 3.113 0.000 1 672 106 106 HIS HD2 H 7.135 0.000 1 673 106 106 HIS N N 121.639 0.011 1 674 107 107 SER H H 8.505 0.002 1 675 107 107 SER HA H 4.977 0.008 1 676 107 107 SER HB2 H 4.315 0.000 1 677 107 107 SER HB3 H 3.673 0.000 1 678 107 107 SER N N 114.737 0.036 1 679 108 108 THR H H 10.101 0.001 1 680 108 108 THR HA H 4.902 0.001 1 681 108 108 THR HB H 4.561 0.000 1 682 108 108 THR HG2 H 1.252 0.000 1 683 108 108 THR N N 114.092 0.026 1 684 109 109 ALA H H 9.029 0.002 1 685 109 109 ALA HA H 4.171 0.005 1 686 109 109 ALA HB H 1.569 0.000 1 687 109 109 ALA N N 127.589 0.030 1 688 110 110 LEU H H 8.162 0.001 1 689 110 110 LEU HA H 4.235 0.001 1 690 110 110 LEU HB2 H 1.681 0.000 1 691 110 110 LEU HB3 H 1.390 0.000 1 692 110 110 LEU HG H 1.371 0.000 1 693 110 110 LEU HD1 H 0.644 0.000 2 694 110 110 LEU HD2 H 0.863 0.000 2 695 110 110 LEU N N 121.172 0.025 1 696 111 111 THR H H 8.116 0.003 1 697 111 111 THR HA H 4.074 0.004 1 698 111 111 THR HB H 3.818 0.000 1 699 111 111 THR HG2 H 0.954 0.000 1 700 111 111 THR N N 117.643 0.039 1 701 112 112 ALA H H 7.447 0.001 1 702 112 112 ALA HA H 3.845 0.000 1 703 112 112 ALA HB H 1.412 0.000 1 704 112 112 ALA N N 121.809 0.007 1 705 113 113 GLU H H 7.986 0.001 1 706 113 113 GLU HA H 4.099 0.000 1 707 113 113 GLU HB2 H 2.261 0.006 1 708 113 113 GLU HB3 H 2.224 0.002 1 709 113 113 GLU N N 119.128 0.000 1 710 114 114 LEU H H 8.524 0.003 1 711 114 114 LEU HA H 4.091 0.000 1 712 114 114 LEU HB2 H 1.811 0.000 1 713 114 114 LEU HB3 H 1.500 0.000 1 714 114 114 LEU HG H 1.859 0.000 1 715 114 114 LEU HD1 H 0.923 0.000 2 716 114 114 LEU HD2 H 0.872 0.000 2 717 114 114 LEU N N 121.019 0.045 1 718 115 115 ALA H H 8.806 0.000 1 719 115 115 ALA HA H 4.088 0.002 1 720 115 115 ALA HB H 1.523 0.000 1 721 115 115 ALA N N 123.206 0.000 1 722 116 116 LYS H H 7.621 0.001 1 723 116 116 LYS HA H 4.369 0.001 1 724 116 116 LYS HB2 H 2.029 0.000 1 725 116 116 LYS HB3 H 1.982 0.000 1 726 116 116 LYS HG2 H 1.670 0.000 1 727 116 116 LYS HG3 H 1.528 0.000 1 728 116 116 LYS HD2 H 1.800 0.000 2 729 116 116 LYS HD3 H 1.800 0.000 2 730 116 116 LYS HE2 H 3.047 0.000 2 731 116 116 LYS HE3 H 3.047 0.000 2 732 116 116 LYS N N 117.533 0.008 1 733 117 117 LYS H H 8.081 0.001 1 734 117 117 LYS HA H 4.101 0.003 1 735 117 117 LYS HB2 H 2.056 0.000 2 736 117 117 LYS HB3 H 2.056 0.000 2 737 117 117 LYS HG2 H 1.729 0.000 1 738 117 117 LYS HG3 H 1.565 0.000 1 739 117 117 LYS HE2 H 3.083 0.000 2 740 117 117 LYS HE3 H 3.083 0.000 2 741 117 117 LYS N N 121.122 0.014 1 742 118 118 ASN H H 8.054 0.001 1 743 118 118 ASN HA H 4.909 0.001 1 744 118 118 ASN HB2 H 3.335 0.010 1 745 118 118 ASN HB3 H 3.079 0.008 1 746 118 118 ASN HD21 H 7.185 0.003 1 747 118 118 ASN HD22 H 7.628 0.004 1 748 118 118 ASN N N 115.931 0.013 1 749 118 118 ASN ND2 N 110.767 0.018 1 750 119 119 GLY H H 7.778 0.000 1 751 119 119 GLY HA2 H 4.086 0.000 1 752 119 119 GLY HA3 H 3.770 0.000 1 753 119 119 GLY N N 106.796 0.002 1 754 120 120 TYR H H 8.283 0.000 1 755 120 120 TYR HA H 4.825 0.004 1 756 120 120 TYR HB2 H 3.282 0.000 1 757 120 120 TYR HB3 H 2.560 0.000 1 758 120 120 TYR HD1 H 7.194 0.000 3 759 120 120 TYR HD2 H 7.194 0.000 3 760 120 120 TYR HE1 H 6.940 0.000 3 761 120 120 TYR HE2 H 6.940 0.000 3 762 120 120 TYR N N 120.336 0.010 1 763 121 121 GLU H H 7.983 0.002 1 764 121 121 GLU HA H 4.157 0.007 1 765 121 121 GLU HB2 H 1.991 0.000 1 766 121 121 GLU HB3 H 1.812 0.000 1 767 121 121 GLU HG2 H 2.429 0.000 1 768 121 121 GLU HG3 H 2.248 0.000 1 769 121 121 GLU N N 119.112 0.023 1 770 122 122 GLU H H 8.253 0.001 1 771 122 122 GLU HA H 4.399 0.000 1 772 122 122 GLU HB2 H 2.204 0.000 1 773 122 122 GLU HB3 H 1.967 0.000 1 774 122 122 GLU HG2 H 2.658 0.000 1 775 122 122 GLU HG3 H 2.285 0.000 1 776 122 122 GLU N N 117.097 0.012 1 777 123 123 PRO HA H 4.748 0.000 1 778 123 123 PRO HB3 H 2.227 0.000 1 779 123 123 PRO HD2 H 4.040 0.000 1 780 123 123 PRO HD3 H 3.528 0.000 1 781 124 124 LEU H H 8.806 0.001 1 782 124 124 LEU HA H 4.011 0.004 1 783 124 124 LEU HB2 H 1.956 0.000 1 784 124 124 LEU HB3 H 1.411 0.000 1 785 124 124 LEU HG H 1.707 0.000 1 786 124 124 LEU HD1 H 0.541 0.000 2 787 124 124 LEU HD2 H 0.924 0.000 2 788 124 124 LEU N N 113.811 0.013 1 789 125 125 GLY H H 7.397 0.001 1 790 125 125 GLY HA2 H 3.737 0.002 1 791 125 125 GLY HA3 H 3.398 0.003 1 792 125 125 GLY N N 103.093 0.015 1 793 126 126 ASP H H 9.760 0.003 1 794 126 126 ASP HA H 4.469 0.000 1 795 126 126 ASP HB2 H 2.903 0.000 1 796 126 126 ASP HB3 H 2.673 0.000 1 797 126 126 ASP N N 115.568 0.005 1 798 127 127 LEU H H 8.513 0.000 1 799 127 127 LEU HA H 4.414 0.004 1 800 127 127 LEU HB2 H 1.473 0.000 1 801 127 127 LEU HB3 H 1.425 0.000 1 802 127 127 LEU HD1 H 0.859 0.000 2 803 127 127 LEU HD2 H 0.879 0.000 2 804 127 127 LEU N N 121.739 0.013 1 805 128 128 GLN H H 7.933 0.001 1 806 128 128 GLN HA H 4.548 0.000 1 807 128 128 GLN HB2 H 2.536 0.000 1 808 128 128 GLN HB3 H 2.016 0.000 1 809 128 128 GLN HG2 H 2.555 0.000 1 810 128 128 GLN HG3 H 2.517 0.000 1 811 128 128 GLN HE21 H 6.903 0.006 1 812 128 128 GLN HE22 H 7.420 0.003 1 813 128 128 GLN N N 121.740 0.029 1 814 128 128 GLN NE2 N 113.570 0.001 1 815 129 129 THR HG2 H 1.593 0.000 1 816 130 130 VAL H H 7.526 0.002 1 817 130 130 VAL HA H 5.138 0.002 1 818 130 130 VAL HB H 2.057 0.000 1 819 130 130 VAL HG1 H 1.182 0.000 2 820 130 130 VAL HG2 H 0.973 0.000 2 821 130 130 VAL N N 118.586 0.021 1 822 131 131 THR H H 8.684 0.002 1 823 131 131 THR HA H 4.704 0.005 1 824 131 131 THR HB H 4.304 0.000 1 825 131 131 THR HG2 H 1.284 0.008 1 826 131 131 THR N N 121.952 0.006 1 827 132 132 ASN H H 8.980 0.002 1 828 132 132 ASN HA H 5.397 0.005 1 829 132 132 ASN HB2 H 2.749 0.000 1 830 132 132 ASN HB3 H 2.702 0.000 1 831 132 132 ASN HD21 H 7.495 0.006 1 832 132 132 ASN HD22 H 7.526 0.007 1 833 132 132 ASN N N 126.051 0.018 1 834 132 132 ASN ND2 N 112.097 0.015 1 835 133 133 LEU H H 9.224 0.001 1 836 133 133 LEU HA H 4.522 0.000 1 837 133 133 LEU HB2 H 1.418 0.000 1 838 133 133 LEU HB3 H 0.877 0.000 1 839 133 133 LEU HG H 1.377 0.000 1 840 133 133 LEU HD1 H 0.637 0.000 2 841 133 133 LEU HD2 H 0.623 0.000 2 842 133 133 LEU N N 124.560 0.044 1 843 134 134 LYS H H 8.030 0.001 1 844 134 134 LYS HA H 4.814 0.000 1 845 134 134 LYS HB2 H 1.690 0.000 1 846 134 134 LYS HB3 H 1.511 0.000 1 847 134 134 LYS HG2 H 1.299 0.000 1 848 134 134 LYS HG3 H 1.159 0.000 1 849 134 134 LYS N N 122.471 0.005 1 850 135 135 PHE H H 8.729 0.002 1 851 135 135 PHE HA H 4.807 0.000 1 852 135 135 PHE HB2 H 3.080 0.000 1 853 135 135 PHE HB3 H 2.831 0.000 1 854 135 135 PHE HD1 H 7.028 0.000 3 855 135 135 PHE HD2 H 7.028 0.000 3 856 135 135 PHE N N 125.751 0.016 1 857 136 136 GLY HA3 H 3.586 0.000 1 858 137 137 ASN HA H 4.700 0.000 1 859 137 137 ASN HB2 H 3.063 0.000 1 860 137 137 ASN HB3 H 3.017 0.000 1 861 137 137 ASN HD21 H 7.190 0.001 1 862 137 137 ASN HD22 H 7.690 0.005 1 863 137 137 ASN ND2 N 113.489 0.028 1 864 138 138 MET H H 8.284 0.001 1 865 138 138 MET HA H 5.128 0.000 1 866 138 138 MET HB2 H 2.331 0.000 1 867 138 138 MET HB3 H 2.249 0.000 1 868 138 138 MET HG2 H 2.590 0.000 2 869 138 138 MET HG3 H 2.590 0.000 2 870 138 138 MET N N 122.144 0.018 1 871 139 139 LYS H H 7.929 0.002 1 872 139 139 LYS HA H 4.794 0.000 1 873 139 139 LYS HB2 H 1.965 0.000 1 874 139 139 LYS HB3 H 1.548 0.000 1 875 139 139 LYS HG2 H 1.504 0.000 1 876 139 139 LYS HG3 H 1.363 0.000 1 877 139 139 LYS HD2 H 1.675 0.000 2 878 139 139 LYS HD3 H 1.675 0.000 2 879 139 139 LYS HE2 H 2.971 0.000 2 880 139 139 LYS HE3 H 2.971 0.000 2 881 139 139 LYS N N 126.094 0.037 1 882 140 140 VAL H H 8.671 0.001 1 883 140 140 VAL HA H 4.683 0.000 1 884 140 140 VAL HB H 1.955 0.000 1 885 140 140 VAL HG1 H 0.876 0.000 2 886 140 140 VAL HG2 H 0.900 0.000 2 887 140 140 VAL N N 121.597 0.019 1 888 141 141 GLU H H 9.556 0.002 1 889 141 141 GLU HA H 5.812 0.003 1 890 141 141 GLU HB2 H 2.483 0.000 1 891 141 141 GLU HB3 H 2.377 0.000 1 892 141 141 GLU HG2 H 2.429 0.000 1 893 141 141 GLU HG3 H 2.198 0.000 1 894 141 141 GLU N N 129.018 0.033 1 895 142 142 THR H H 9.571 0.003 1 896 142 142 THR HA H 5.443 0.007 1 897 142 142 THR HB H 4.405 0.000 1 898 142 142 THR HG2 H 1.129 0.000 1 899 142 142 THR N N 118.332 0.021 1 900 143 143 PHE H H 8.762 0.003 1 901 143 143 PHE HA H 5.987 0.005 1 902 143 143 PHE HB2 H 3.425 0.000 1 903 143 143 PHE HB3 H 2.878 0.000 1 904 143 143 PHE HD1 H 7.207 0.000 3 905 143 143 PHE HD2 H 7.207 0.000 3 906 143 143 PHE N N 121.566 0.010 1 907 144 144 TYR H H 8.785 0.002 1 908 144 144 TYR HA H 5.285 0.000 1 909 144 144 TYR HB2 H 3.063 0.000 1 910 144 144 TYR HB3 H 2.932 0.000 1 911 144 144 TYR HD1 H 7.198 0.000 3 912 144 144 TYR HD2 H 7.198 0.000 3 913 144 144 TYR N N 130.188 0.044 1 914 146 146 GLY HA2 H 4.427 0.000 1 915 146 146 GLY HA3 H 2.817 0.000 1 916 147 147 LYS H H 7.859 0.002 1 917 147 147 LYS HA H 4.050 0.002 1 918 147 147 LYS HB2 H 1.249 0.000 2 919 147 147 LYS HB3 H 1.249 0.000 2 920 147 147 LYS HG2 H 1.433 0.000 1 921 147 147 LYS HG3 H 1.253 0.000 1 922 147 147 LYS HD2 H 0.921 0.000 1 923 147 147 LYS HE2 H 2.734 0.000 2 924 147 147 LYS HE3 H 2.734 0.000 2 925 147 147 LYS N N 112.576 0.013 1 926 148 148 GLY H H 7.940 0.000 1 927 148 148 GLY HA2 H 3.598 0.006 1 928 148 148 GLY HA3 H 2.877 0.001 1 929 148 148 GLY N N 106.380 0.018 1 930 149 149 HIS H H 6.811 0.003 1 931 149 149 HIS HA H 3.127 0.003 1 932 149 149 HIS HB2 H 2.638 0.000 2 933 149 149 HIS HB3 H 2.638 0.000 2 934 149 149 HIS N N 132.662 0.009 1 935 150 150 THR H H 7.368 0.000 1 936 150 150 THR HA H 4.681 0.004 1 937 150 150 THR HB H 4.393 0.000 1 938 150 150 THR HG2 H 0.422 0.000 1 939 150 150 THR N N 102.242 0.024 1 940 151 151 GLU H H 9.700 0.000 1 941 151 151 GLU HA H 3.543 0.002 1 942 151 151 GLU HB2 H 2.226 0.000 1 943 151 151 GLU HB3 H 1.868 0.000 1 944 151 151 GLU HG2 H 2.220 0.000 1 945 151 151 GLU HG3 H 1.886 0.000 1 946 151 151 GLU N N 119.599 0.029 1 947 152 152 ASP H H 9.442 0.002 1 948 152 152 ASP HA H 4.485 0.000 1 949 152 152 ASP HB2 H 2.877 0.000 1 950 152 152 ASP HB3 H 1.975 0.000 1 951 152 152 ASP N N 111.117 0.002 1 952 153 153 ASN H H 6.495 0.001 1 953 153 153 ASN HA H 4.739 0.002 1 954 153 153 ASN HB2 H 3.132 0.000 1 955 153 153 ASN HB3 H 2.572 0.009 1 956 153 153 ASN HD21 H 6.111 0.004 1 957 153 153 ASN HD22 H 9.595 0.004 1 958 153 153 ASN N N 116.236 0.025 1 959 153 153 ASN ND2 N 116.709 0.010 1 960 154 154 ILE H H 8.511 0.002 1 961 154 154 ILE HA H 5.408 0.000 1 962 154 154 ILE HB H 2.120 0.000 1 963 154 154 ILE HG12 H 1.465 0.000 1 964 154 154 ILE HG13 H 1.255 0.000 1 965 154 154 ILE HG2 H 1.323 0.000 1 966 154 154 ILE HD1 H 0.863 0.000 1 967 154 154 ILE N N 113.882 0.007 1 968 155 155 VAL H H 9.086 0.005 1 969 155 155 VAL HA H 5.172 0.000 1 970 155 155 VAL HB H 2.564 0.004 1 971 155 155 VAL HG1 H 1.109 0.000 2 972 155 155 VAL HG2 H 1.352 0.000 2 973 155 155 VAL N N 111.701 0.033 1 974 156 156 VAL H H 8.081 0.001 1 975 156 156 VAL HA H 5.120 0.000 1 976 156 156 VAL HB H 1.938 0.000 1 977 156 156 VAL HG1 H 0.940 0.000 2 978 156 156 VAL HG2 H 0.975 0.000 2 979 156 156 VAL N N 118.317 0.006 1 980 157 157 TRP H H 10.202 0.002 1 981 157 157 TRP HA H 5.574 0.000 1 982 157 157 TRP HB2 H 3.108 0.000 1 983 157 157 TRP HB3 H 2.521 0.000 1 984 157 157 TRP HD1 H 6.934 0.006 1 985 157 157 TRP HE1 H 10.353 0.000 1 986 157 157 TRP HZ2 H 7.629 0.000 1 987 157 157 TRP HH2 H 7.226 0.000 1 988 157 157 TRP N N 131.339 0.022 1 989 157 157 TRP NE1 N 127.876 0.039 1 990 158 158 LEU H H 8.033 0.001 1 991 158 158 LEU HA H 5.178 0.000 1 992 158 158 LEU HB2 H 1.855 0.000 1 993 158 158 LEU HB3 H 1.808 0.000 1 994 158 158 LEU HG H 1.698 0.000 1 995 158 158 LEU HD1 H 0.881 0.000 2 996 158 158 LEU HD2 H 0.977 0.000 2 997 158 158 LEU N N 125.969 0.016 1 998 159 159 PRO HA H 3.699 0.000 1 999 159 159 PRO HB3 H 2.644 0.000 1 1000 159 159 PRO HD2 H 4.048 0.000 1 1001 159 159 PRO HD3 H 3.626 0.000 1 1002 160 160 GLN H H 8.826 0.002 1 1003 160 160 GLN HA H 3.974 0.000 1 1004 160 160 GLN HB2 H 1.528 0.000 1 1005 160 160 GLN HB3 H 1.473 0.000 1 1006 160 160 GLN HG2 H 2.414 0.000 1 1007 160 160 GLN HG3 H 2.059 0.000 1 1008 160 160 GLN HE21 H 7.368 0.004 1 1009 160 160 GLN HE22 H 7.802 0.002 1 1010 160 160 GLN N N 114.321 0.037 1 1011 160 160 GLN NE2 N 114.180 0.013 1 1012 161 161 TYR H H 6.810 0.002 1 1013 161 161 TYR HA H 4.694 0.001 1 1014 161 161 TYR HB2 H 3.327 0.000 1 1015 161 161 TYR HB3 H 2.057 0.000 1 1016 161 161 TYR HD1 H 7.027 0.000 3 1017 161 161 TYR HD2 H 7.027 0.000 3 1018 161 161 TYR N N 112.636 0.012 1 1019 162 162 ASN H H 7.556 0.001 1 1020 162 162 ASN HA H 3.353 0.000 1 1021 162 162 ASN HB2 H 3.386 0.012 1 1022 162 162 ASN HB3 H 3.057 0.000 1 1023 162 162 ASN HD21 H 6.803 0.000 1 1024 162 162 ASN HD22 H 7.301 0.004 1 1025 162 162 ASN N N 116.844 0.027 1 1026 162 162 ASN ND2 N 110.358 0.045 1 1027 163 163 ILE H H 6.222 0.001 1 1028 163 163 ILE HA H 4.565 0.003 1 1029 163 163 ILE HB H 1.372 0.000 1 1030 163 163 ILE HG12 H 1.835 0.000 1 1031 163 163 ILE HG13 H 0.876 0.000 1 1032 163 163 ILE HG2 H 0.649 0.000 1 1033 163 163 ILE HD1 H 0.695 0.000 1 1034 163 163 ILE N N 115.239 0.009 1 1035 164 164 LEU H H 8.924 0.002 1 1036 164 164 LEU HA H 5.335 0.019 1 1037 164 164 LEU HB2 H 2.304 0.000 1 1038 164 164 LEU HB3 H 1.658 0.000 1 1039 164 164 LEU HG H 1.396 0.000 1 1040 164 164 LEU HD1 H 1.023 0.000 2 1041 164 164 LEU HD2 H 0.975 0.000 2 1042 164 164 LEU N N 127.603 0.007 1 1043 165 165 VAL H H 10.421 0.002 1 1044 165 165 VAL HA H 4.301 0.002 1 1045 165 165 VAL HB H 2.515 0.000 1 1046 165 165 VAL HG1 H 0.939 0.000 2 1047 165 165 VAL HG2 H 1.016 0.000 2 1048 165 165 VAL N N 129.214 0.005 1 1049 166 166 GLY H H 8.779 0.007 1 1050 166 166 GLY HA2 H 4.063 0.014 1 1051 166 166 GLY HA3 H 3.314 0.003 1 1052 166 166 GLY N N 114.318 0.031 1 1053 167 167 GLY H H 7.774 0.002 1 1054 167 167 GLY N N 106.448 0.102 1 1055 168 168 CYS H H 8.197 0.000 1 1056 169 169 LEU H H 6.678 0.002 1 1057 169 169 LEU HA H 3.976 0.002 1 1058 169 169 LEU HB2 H 1.882 0.000 1 1059 169 169 LEU HB3 H 1.458 0.000 1 1060 169 169 LEU HG H 1.958 0.000 1 1061 169 169 LEU HD1 H 0.683 0.000 2 1062 169 169 LEU HD2 H 0.716 0.004 2 1063 169 169 LEU N N 115.439 0.009 1 1064 170 170 VAL H H 7.776 0.001 1 1065 170 170 VAL HA H 4.429 0.003 1 1066 170 170 VAL HB H 1.904 0.000 1 1067 170 170 VAL HG1 H 0.937 0.000 2 1068 170 170 VAL HG2 H 0.878 0.000 2 1069 170 170 VAL N N 114.783 0.009 1 1070 171 171 LYS H H 8.472 0.001 1 1071 171 171 LYS HA H 4.793 0.003 1 1072 171 171 LYS HB2 H 1.988 0.000 1 1073 171 171 LYS HB3 H 1.903 0.000 1 1074 171 171 LYS HG2 H 1.586 0.000 1 1075 171 171 LYS HG3 H 1.381 0.000 1 1076 171 171 LYS HD2 H 1.951 0.000 2 1077 171 171 LYS HD3 H 1.951 0.000 2 1078 171 171 LYS HE3 H 3.154 0.000 1 1079 171 171 LYS N N 125.373 0.049 1 1080 172 172 SER H H 8.484 0.001 1 1081 172 172 SER HA H 4.598 0.004 1 1082 172 172 SER HB2 H 4.691 0.000 1 1083 172 172 SER HB3 H 4.351 0.000 1 1084 172 172 SER N N 112.725 0.006 1 1085 173 173 THR H H 8.321 0.001 1 1086 173 173 THR HA H 3.132 0.000 1 1087 173 173 THR HB H 4.116 0.000 1 1088 173 173 THR HG2 H 1.134 0.000 1 1089 173 173 THR N N 113.125 0.004 1 1090 174 174 SER H H 7.952 0.005 1 1091 174 174 SER HA H 4.325 0.013 1 1092 174 174 SER HB2 H 4.057 0.000 1 1093 174 174 SER HB3 H 3.921 0.000 1 1094 174 174 SER N N 113.214 0.037 1 1095 175 175 ALA H H 7.779 0.000 1 1096 175 175 ALA HA H 4.537 0.000 1 1097 175 175 ALA HB H 1.774 0.000 1 1098 175 175 ALA N N 126.391 0.003 1 1099 176 176 LYS H H 8.903 0.006 1 1100 176 176 LYS HA H 4.609 0.000 1 1101 176 176 LYS HB2 H 2.111 0.000 1 1102 176 176 LYS HB3 H 1.801 0.000 1 1103 176 176 LYS HG2 H 1.590 0.000 1 1104 176 176 LYS N N 121.734 0.020 1 1105 177 177 ASP H H 7.862 0.003 1 1106 177 177 ASP HA H 4.691 0.001 1 1107 177 177 ASP HB2 H 3.109 0.001 1 1108 177 177 ASP HB3 H 2.835 0.001 1 1109 177 177 ASP N N 116.418 0.054 1 1110 178 178 LEU H H 8.324 0.001 1 1111 178 178 LEU HA H 4.031 0.000 1 1112 178 178 LEU HB2 H 1.620 0.000 2 1113 178 178 LEU HB3 H 1.620 0.000 2 1114 178 178 LEU HG H 1.455 0.000 1 1115 178 178 LEU HD1 H 0.657 0.000 2 1116 178 178 LEU HD2 H 0.040 0.002 2 1117 178 178 LEU N N 116.449 0.013 1 1118 179 179 GLY H H 8.696 0.001 1 1119 179 179 GLY HA2 H 4.046 0.000 1 1120 179 179 GLY HA3 H 3.605 0.000 1 1121 179 179 GLY N N 110.169 0.029 1 1122 180 180 ASN HB2 H 2.992 0.000 1 1123 180 180 ASN HB3 H 2.583 0.001 1 1124 180 180 ASN HD21 H 6.991 0.004 1 1125 180 180 ASN HD22 H 7.276 0.005 1 1126 180 180 ASN ND2 N 112.003 0.024 1 1127 181 181 VAL H H 8.486 0.001 1 1128 181 181 VAL HA H 4.734 0.000 1 1129 181 181 VAL HB H 2.665 0.000 1 1130 181 181 VAL HG1 H 1.002 0.000 2 1131 181 181 VAL HG2 H 0.955 0.000 2 1132 181 181 VAL N N 119.359 0.016 1 1133 182 182 ALA H H 8.177 0.000 1 1134 182 182 ALA HA H 4.149 0.001 1 1135 182 182 ALA HB H 1.562 0.000 1 1136 182 182 ALA N N 126.611 0.011 1 1137 183 183 ASP H H 8.061 0.002 1 1138 183 183 ASP HA H 4.917 0.001 1 1139 183 183 ASP HB2 H 3.054 0.000 1 1140 183 183 ASP HB3 H 2.802 0.000 1 1141 183 183 ASP N N 114.416 0.007 1 1142 184 184 ALA H H 7.056 0.001 1 1143 184 184 ALA HA H 4.418 0.001 1 1144 184 184 ALA HB H 1.633 0.000 1 1145 184 184 ALA N N 120.437 0.005 1 1146 185 185 TYR H H 8.831 0.003 1 1147 185 185 TYR HA H 4.651 0.002 1 1148 185 185 TYR HB2 H 3.085 0.000 1 1149 185 185 TYR HB3 H 2.483 0.000 1 1150 185 185 TYR HD1 H 6.872 0.000 3 1151 185 185 TYR HD2 H 6.872 0.000 3 1152 185 185 TYR N N 121.228 0.006 1 1153 186 186 VAL H H 8.591 0.001 1 1154 186 186 VAL HA H 4.106 0.000 1 1155 186 186 VAL HB H 2.320 0.000 1 1156 186 186 VAL HG1 H 1.156 0.000 2 1157 186 186 VAL HG2 H 1.176 0.000 2 1158 186 186 VAL N N 119.463 0.002 1 1159 187 187 ASN H H 8.868 0.000 1 1160 187 187 ASN HA H 4.790 0.000 1 1161 187 187 ASN HB2 H 3.002 0.000 2 1162 187 187 ASN HB3 H 3.002 0.000 2 1163 187 187 ASN HD21 H 7.060 0.007 1 1164 187 187 ASN HD22 H 7.732 0.007 1 1165 187 187 ASN N N 117.147 0.000 1 1166 187 187 ASN ND2 N 113.258 0.002 1 1167 188 188 GLU H H 7.952 0.002 1 1168 188 188 GLU HA H 4.496 0.000 1 1169 188 188 GLU HB2 H 2.246 0.000 1 1170 188 188 GLU HB3 H 1.863 0.000 1 1171 188 188 GLU HG2 H 2.432 0.000 1 1172 188 188 GLU HG3 H 2.329 0.000 1 1173 188 188 GLU N N 119.668 0.028 1 1174 189 189 TRP H H 8.082 0.005 1 1175 189 189 TRP HA H 4.710 0.000 1 1176 189 189 TRP HB2 H 3.655 0.006 1 1177 189 189 TRP HB3 H 3.506 0.005 1 1178 189 189 TRP HD1 H 7.477 0.006 1 1179 189 189 TRP HE1 H 11.193 0.001 1 1180 189 189 TRP HZ2 H 7.440 0.000 1 1181 189 189 TRP N N 122.410 0.033 1 1182 189 189 TRP NE1 N 130.149 0.005 1 1183 190 190 SER H H 8.441 0.007 1 1184 190 190 SER HA H 4.000 0.000 1 1185 190 190 SER HB2 H 3.952 0.000 2 1186 190 190 SER HB3 H 3.952 0.000 2 1187 190 190 SER N N 112.936 0.008 1 1188 191 191 THR H H 7.561 0.004 1 1189 191 191 THR HA H 4.033 0.000 1 1190 191 191 THR HB H 4.429 0.000 1 1191 191 191 THR HG2 H 1.360 0.002 1 1192 191 191 THR N N 120.688 0.012 1 1193 192 192 SER H H 8.614 0.002 1 1194 192 192 SER HB2 H 4.138 0.000 1 1195 192 192 SER HB3 H 3.207 0.000 1 1196 192 192 SER N N 120.399 0.006 1 1197 193 193 ILE H H 8.163 0.003 1 1198 193 193 ILE HA H 3.752 0.010 1 1199 193 193 ILE HB H 2.399 0.000 1 1200 193 193 ILE HG12 H 1.773 0.000 1 1201 193 193 ILE HG13 H 1.627 0.000 1 1202 193 193 ILE HG2 H 1.033 0.000 1 1203 193 193 ILE HD1 H 1.084 0.000 1 1204 193 193 ILE N N 120.953 0.019 1 1205 194 194 GLU H H 8.647 0.002 1 1206 194 194 GLU HA H 4.052 0.002 1 1207 194 194 GLU HB2 H 2.399 0.000 1 1208 194 194 GLU HB3 H 2.127 0.000 1 1209 194 194 GLU HG2 H 2.567 0.000 1 1210 194 194 GLU HG3 H 2.223 0.000 1 1211 194 194 GLU N N 121.827 0.013 1 1212 195 195 ASN H H 8.697 0.001 1 1213 195 195 ASN HA H 4.566 0.000 1 1214 195 195 ASN HB2 H 3.421 0.001 1 1215 195 195 ASN HB3 H 2.879 0.004 1 1216 195 195 ASN HD21 H 6.855 0.004 1 1217 195 195 ASN HD22 H 7.935 0.008 1 1218 195 195 ASN N N 118.325 0.030 1 1219 195 195 ASN ND2 N 111.291 0.008 1 1220 196 196 VAL H H 7.768 0.000 1 1221 196 196 VAL HA H 3.604 0.000 1 1222 196 196 VAL HB H 2.729 0.022 1 1223 196 196 VAL HG1 H 1.262 0.000 2 1224 196 196 VAL HG2 H 1.186 0.000 2 1225 196 196 VAL N N 122.010 0.020 1 1226 197 197 LEU H H 8.164 0.002 1 1227 197 197 LEU HA H 4.027 0.000 1 1228 197 197 LEU HB2 H 2.034 0.000 1 1229 197 197 LEU HB3 H 1.534 0.000 1 1230 197 197 LEU HG H 1.720 0.000 1 1231 197 197 LEU HD1 H 0.900 0.000 2 1232 197 197 LEU HD2 H 0.967 0.000 2 1233 197 197 LEU N N 119.061 0.014 1 1234 198 198 LYS H H 8.038 0.001 1 1235 198 198 LYS HA H 3.980 0.001 1 1236 198 198 LYS HB2 H 1.799 0.000 2 1237 198 198 LYS HB3 H 1.799 0.000 2 1238 198 198 LYS HG2 H 1.640 0.000 1 1239 198 198 LYS HG3 H 1.453 0.000 1 1240 198 198 LYS HD2 H 1.719 0.000 2 1241 198 198 LYS HD3 H 1.719 0.000 2 1242 198 198 LYS N N 115.404 0.054 1 1243 199 199 ARG H H 7.119 0.003 1 1244 199 199 ARG HA H 3.618 0.006 1 1245 199 199 ARG HB2 H 0.978 0.000 1 1246 199 199 ARG HB3 H 0.480 0.000 1 1247 199 199 ARG HG2 H 0.742 0.000 1 1248 199 199 ARG HG3 H -0.219 0.000 1 1249 199 199 ARG HD2 H 1.309 0.000 1 1250 199 199 ARG HD3 H 1.220 0.000 1 1251 199 199 ARG N N 119.548 0.036 1 1252 200 200 TYR H H 7.272 0.001 1 1253 200 200 TYR HA H 4.428 0.003 1 1254 200 200 TYR HB2 H 2.240 0.000 1 1255 200 200 TYR HB3 H 1.748 0.000 1 1256 200 200 TYR HD1 H 6.067 0.000 3 1257 200 200 TYR HD2 H 6.067 0.000 3 1258 200 200 TYR N N 118.767 0.020 1 1259 201 201 ARG H H 7.846 0.000 1 1260 201 201 ARG HA H 4.264 0.000 1 1261 201 201 ARG HB2 H 1.901 0.000 1 1262 201 201 ARG HB3 H 1.778 0.000 1 1263 201 201 ARG HG2 H 1.653 0.000 2 1264 201 201 ARG HG3 H 1.653 0.000 2 1265 201 201 ARG HD2 H 3.258 0.000 2 1266 201 201 ARG HD3 H 3.258 0.000 2 1267 201 201 ARG N N 119.226 0.034 1 1268 202 202 ASN H H 8.523 0.005 1 1269 202 202 ASN HA H 4.985 0.000 1 1270 202 202 ASN HB2 H 2.920 0.000 1 1271 202 202 ASN HB3 H 2.845 0.000 1 1272 202 202 ASN HD21 H 6.927 0.002 1 1273 202 202 ASN HD22 H 7.604 0.008 1 1274 202 202 ASN N N 118.197 0.000 1 1275 202 202 ASN ND2 N 112.766 0.009 1 1276 203 203 ILE H H 8.248 0.004 1 1277 203 203 ILE HA H 4.083 0.000 1 1278 203 203 ILE HB H 1.704 0.000 1 1279 203 203 ILE HG2 H 0.952 0.007 1 1280 203 203 ILE HD1 H 0.977 0.000 1 1281 203 203 ILE N N 120.893 0.031 1 1282 204 204 ASN H H 9.434 0.003 1 1283 204 204 ASN HA H 5.127 0.000 1 1284 204 204 ASN HB2 H 2.953 0.000 2 1285 204 204 ASN HB3 H 2.953 0.000 2 1286 204 204 ASN HD21 H 7.048 0.005 1 1287 204 204 ASN HD22 H 7.375 0.000 1 1288 204 204 ASN N N 126.730 0.009 1 1289 204 204 ASN ND2 N 111.142 0.000 1 1290 205 205 ALA H H 7.437 0.002 1 1291 205 205 ALA HA H 5.063 0.009 1 1292 205 205 ALA HB H 1.405 0.000 1 1293 205 205 ALA N N 118.571 0.002 1 1294 206 206 VAL H H 8.737 0.001 1 1295 206 206 VAL HA H 5.295 0.000 1 1296 206 206 VAL HB H 1.903 0.000 1 1297 206 206 VAL HG1 H 0.922 0.000 2 1298 206 206 VAL HG2 H 0.872 0.000 2 1299 206 206 VAL N N 120.273 0.009 1 1300 207 207 VAL H H 9.028 0.003 1 1301 207 207 VAL HA H 4.653 0.000 1 1302 207 207 VAL HB H 2.278 0.000 1 1303 207 207 VAL HG1 H 0.877 0.000 2 1304 207 207 VAL HG2 H 0.958 0.000 2 1305 207 207 VAL N N 126.949 0.006 1 1306 208 208 PRO HB2 H 1.739 0.000 1 1307 208 208 PRO HB3 H 2.229 0.000 1 1308 208 208 PRO HG2 H 1.910 0.000 1 1309 208 208 PRO HD2 H 3.920 0.000 1 1310 209 209 GLY H H 7.355 0.004 1 1311 209 209 GLY HA2 H 4.798 0.000 1 1312 209 209 GLY HA3 H 3.609 0.000 1 1313 209 209 GLY N N 109.825 0.020 1 1314 210 210 HIS H H 7.731 0.004 1 1315 210 210 HIS HA H 4.480 0.000 1 1316 210 210 HIS HB2 H 3.415 0.000 1 1317 210 210 HIS HB3 H 2.955 0.009 1 1318 210 210 HIS N N 114.993 0.154 1 1319 211 211 GLY H H 9.372 0.003 1 1320 211 211 GLY HA2 H 4.671 0.000 1 1321 211 211 GLY HA3 H 3.869 0.000 1 1322 211 211 GLY N N 111.367 0.024 1 1323 212 212 GLU H H 8.317 0.007 1 1324 212 212 GLU HA H 4.258 0.001 1 1325 212 212 GLU HB2 H 2.167 0.000 1 1326 212 212 GLU HB3 H 2.036 0.000 1 1327 212 212 GLU HG2 H 2.502 0.008 1 1328 212 212 GLU N N 118.108 0.024 1 1329 213 213 VAL H H 8.360 0.001 1 1330 213 213 VAL HA H 3.934 0.001 1 1331 213 213 VAL HB H 2.122 0.000 1 1332 213 213 VAL HG1 H 1.208 0.000 2 1333 213 213 VAL HG2 H 1.108 0.000 2 1334 213 213 VAL N N 121.014 0.010 1 1335 214 214 GLY H H 8.206 0.000 1 1336 214 214 GLY HA2 H 4.755 0.002 1 1337 214 214 GLY HA3 H 3.853 0.006 1 1338 214 214 GLY N N 114.537 0.014 1 1339 215 215 ASP H H 8.413 0.001 1 1340 215 215 ASP HA H 4.904 0.000 1 1341 215 215 ASP HB2 H 3.638 0.001 1 1342 215 215 ASP HB3 H 2.841 0.003 1 1343 215 215 ASP N N 127.613 0.011 1 1344 216 216 LYS H H 8.689 0.000 1 1345 216 216 LYS HA H 3.989 0.000 1 1346 216 216 LYS HB2 H 2.019 0.000 1 1347 216 216 LYS HB3 H 1.930 0.000 1 1348 216 216 LYS HG3 H 1.453 0.000 1 1349 216 216 LYS N N 117.942 0.024 1 1350 217 217 GLY H H 9.312 0.001 1 1351 217 217 GLY HA2 H 4.256 0.000 1 1352 217 217 GLY HA3 H 3.984 0.004 1 1353 217 217 GLY N N 108.786 0.008 1 1354 218 218 LEU H H 8.545 0.003 1 1355 218 218 LEU HA H 4.303 0.000 1 1356 218 218 LEU HB2 H 2.002 0.000 1 1357 218 218 LEU HB3 H 1.603 0.000 1 1358 218 218 LEU HG H 2.278 0.000 1 1359 218 218 LEU HD1 H 1.124 0.000 2 1360 218 218 LEU N N 121.725 0.011 1 1361 219 219 LEU H H 8.039 0.002 1 1362 219 219 LEU HA H 4.087 0.000 1 1363 219 219 LEU HB2 H 2.326 0.000 1 1364 219 219 LEU HB3 H 1.572 0.000 1 1365 219 219 LEU HG H 1.804 0.000 1 1366 219 219 LEU HD1 H 1.124 0.000 2 1367 219 219 LEU HD2 H 1.047 0.000 2 1368 219 219 LEU N N 120.743 0.026 1 1369 220 220 LEU H H 7.058 0.001 1 1370 220 220 LEU HA H 4.105 0.003 1 1371 220 220 LEU HB2 H 1.893 0.000 1 1372 220 220 LEU HB3 H 1.855 0.000 1 1373 220 220 LEU HG H 1.818 0.000 1 1374 220 220 LEU HD1 H 1.016 0.000 2 1375 220 220 LEU HD2 H 0.939 0.000 2 1376 220 220 LEU N N 118.652 0.048 1 1377 221 221 HIS H H 8.847 0.000 1 1378 221 221 HIS HA H 4.533 0.000 1 1379 221 221 HIS HB2 H 3.379 0.000 1 1380 221 221 HIS HB3 H 3.244 0.000 1 1381 221 221 HIS N N 119.306 0.012 1 1382 222 222 THR H H 7.724 0.001 1 1383 222 222 THR HA H 4.456 0.000 1 1384 222 222 THR HB H 3.395 0.000 1 1385 222 222 THR HG1 H 5.284 0.000 1 1386 222 222 THR HG2 H 1.254 0.000 1 1387 222 222 THR N N 114.765 0.010 1 1388 223 223 LEU H H 7.531 0.001 1 1389 223 223 LEU HA H 3.955 0.009 1 1390 223 223 LEU HB2 H 2.145 0.000 1 1391 223 223 LEU HB3 H 1.464 0.000 1 1392 223 223 LEU HG H 1.884 0.000 1 1393 223 223 LEU HD1 H 0.910 0.000 2 1394 223 223 LEU HD2 H 1.012 0.000 2 1395 223 223 LEU N N 118.533 0.003 1 1396 224 224 ASP H H 7.722 0.001 1 1397 224 224 ASP HA H 4.372 0.002 1 1398 224 224 ASP HB2 H 2.947 0.002 1 1399 224 224 ASP HB3 H 2.686 0.002 1 1400 224 224 ASP N N 120.054 0.008 1 1401 225 225 LEU H H 7.432 0.002 1 1402 225 225 LEU HA H 3.986 0.008 1 1403 225 225 LEU HB2 H 1.785 0.000 1 1404 225 225 LEU HB3 H 1.036 0.000 1 1405 225 225 LEU HG H 1.274 0.000 1 1406 225 225 LEU HD1 H 0.373 0.000 2 1407 225 225 LEU HD2 H 0.551 0.000 2 1408 225 225 LEU N N 118.526 0.020 1 1409 226 226 LEU H H 7.098 0.001 1 1410 226 226 LEU HA H 4.034 0.000 1 1411 226 226 LEU HB2 H 1.639 0.000 2 1412 226 226 LEU HB3 H 1.639 0.000 2 1413 226 226 LEU HG H 1.125 0.000 1 1414 226 226 LEU HD1 H 0.218 0.000 2 1415 226 226 LEU HD2 H 0.574 0.000 2 1416 226 226 LEU N N 119.233 0.022 1 1417 227 227 LYS H H 7.090 0.001 1 1418 227 227 LYS HA H 4.053 0.000 1 1419 227 227 LYS HB2 H 1.851 0.000 2 1420 227 227 LYS HB3 H 1.851 0.000 2 1421 227 227 LYS HG2 H 1.627 0.000 1 1422 227 227 LYS HG3 H 1.534 0.000 1 1423 227 227 LYS HD2 H 1.732 0.000 2 1424 227 227 LYS HD3 H 1.732 0.000 2 1425 227 227 LYS HE2 H 3.004 0.000 2 1426 227 227 LYS HE3 H 3.004 0.000 2 1427 227 227 LYS N N 125.698 0.034 1 stop_ save_