data_19047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII ; _BMRB_accession_number 19047 _BMRB_flat_file_name bmr19047.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" 2532 "13C chemical shifts" 710 "15N chemical shifts" 235 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19048 'Metallo-Beta-Lactamase BcII' stop_ _Original_release_date 2013-08-14 save_ ############################# # Citation for this entry # ############################# save_Structure_citation _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 C. . 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_ save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete 1H, 15N and 13C Resonance Assignments of the 25 kDa Bacillus cereus Metallo-Beta-Lactamase BcII and its Complex with the Broad Spectrum Inhibitor R-Thiomandelic Acid' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karsisiotis 'Andreas Ioannis' . . 2 Damblon Christian F. . 3 Roberts Gordon C. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _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 . _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 '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 19048 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_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) ~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]' MES 20 mM 'natural abundance' 'Zinc Chloride' 0.2 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) ~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]' MES 20 mM 'natural abundance' 'Zinc Chloride' 0.2 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 'Herrmann, Guntert 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 processing 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_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'Varian INOVA 800 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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(C)CH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_17 _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 . 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 H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details ; 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 HA H 4.378 0.007 1 2 3 3 LYS HB2 H 1.860 0.001 1 3 3 3 LYS HB3 H 1.806 0.002 1 4 3 3 LYS HD2 H 1.745 0.000 2 5 3 3 LYS HD3 H 1.745 0.000 2 6 3 3 LYS CA C 56.704 0.000 1 7 3 3 LYS CB C 33.587 0.000 1 8 3 3 LYS CD C 29.398 0.000 1 9 4 4 VAL H H 8.207 0.000 1 10 4 4 VAL HA H 4.166 0.011 1 11 4 4 VAL HB H 2.074 0.000 1 12 4 4 VAL HG1 H 0.940 0.010 2 13 4 4 VAL HG2 H 0.960 0.005 2 14 4 4 VAL CA C 62.414 0.026 1 15 4 4 VAL CB C 33.042 0.000 1 16 4 4 VAL CG1 C 21.428 0.000 1 17 4 4 VAL CG2 C 20.885 0.000 1 18 5 5 GLU H H 8.496 0.000 1 19 5 5 GLU HA H 4.383 0.002 1 20 5 5 GLU HB2 H 2.058 0.003 1 21 5 5 GLU HB3 H 1.955 0.009 1 22 5 5 GLU HG2 H 2.276 0.001 2 23 5 5 GLU HG3 H 2.276 0.001 2 24 5 5 GLU CA C 56.474 0.009 1 25 5 5 GLU CB C 30.900 0.043 1 26 5 5 GLU CG C 36.621 0.106 1 27 6 6 LYS H H 8.362 0.000 1 28 6 6 LYS HA H 4.445 0.000 1 29 6 6 LYS HB2 H 1.872 0.006 1 30 6 6 LYS HG3 H 1.428 0.000 1 31 6 6 LYS CA C 56.320 0.026 1 32 6 6 LYS CB C 33.430 0.000 1 33 7 7 THR H H 8.335 0.000 1 34 7 7 THR HA H 4.306 0.002 1 35 7 7 THR HB H 4.079 0.002 1 36 7 7 THR HG2 H 1.330 0.003 1 37 7 7 THR CA C 63.537 0.006 1 38 7 7 THR CB C 69.805 0.002 1 39 7 7 THR CG2 C 22.475 0.000 1 40 8 8 VAL H H 8.098 0.000 1 41 8 8 VAL HA H 5.140 0.002 1 42 8 8 VAL HB H 2.039 0.004 1 43 8 8 VAL HG1 H 1.011 0.002 2 44 8 8 VAL HG2 H 0.968 0.000 2 45 8 8 VAL CA C 61.566 0.088 1 46 8 8 VAL CB C 35.132 0.000 1 47 8 8 VAL CG1 C 21.355 0.007 1 48 8 8 VAL CG2 C 21.175 0.041 1 49 9 9 ILE H H 9.300 0.001 1 50 9 9 ILE HA H 4.495 0.003 1 51 9 9 ILE HB H 1.809 0.004 1 52 9 9 ILE HG12 H 1.575 0.011 1 53 9 9 ILE HG13 H 1.230 0.011 1 54 9 9 ILE HG2 H 0.886 0.005 1 55 9 9 ILE HD1 H 0.761 0.007 1 56 9 9 ILE CA C 60.651 0.024 1 57 9 9 ILE CB C 40.509 0.018 1 58 9 9 ILE CG1 C 27.670 0.056 1 59 9 9 ILE CG2 C 17.715 0.009 1 60 9 9 ILE CD1 C 14.146 0.144 1 61 10 10 LYS H H 8.561 0.000 1 62 10 10 LYS HA H 5.588 0.004 1 63 10 10 LYS HB2 H 2.037 0.001 1 64 10 10 LYS HB3 H 1.867 0.002 1 65 10 10 LYS HG2 H 1.570 0.010 1 66 10 10 LYS HG3 H 1.516 0.007 1 67 10 10 LYS HD2 H 1.739 0.006 2 68 10 10 LYS HD3 H 1.739 0.006 2 69 10 10 LYS HE2 H 3.029 0.002 2 70 10 10 LYS HE3 H 3.029 0.002 2 71 10 10 LYS CA C 54.756 0.007 1 72 10 10 LYS CB C 37.276 0.020 1 73 10 10 LYS CG C 24.989 0.010 1 74 10 10 LYS CD C 30.093 0.000 1 75 11 11 ASN H H 8.456 0.000 1 76 11 11 ASN HA H 4.809 0.010 1 77 11 11 ASN HB2 H 3.536 0.003 1 78 11 11 ASN HB3 H 3.120 0.001 1 79 11 11 ASN HD21 H 6.919 0.002 1 80 11 11 ASN HD22 H 8.230 0.004 1 81 11 11 ASN CA C 51.953 0.035 1 82 11 11 ASN CB C 37.993 0.074 1 83 12 12 GLU H H 8.941 0.000 1 84 12 12 GLU HA H 4.081 0.006 1 85 12 12 GLU HB2 H 2.178 0.008 1 86 12 12 GLU HB3 H 2.131 0.000 1 87 12 12 GLU HG2 H 2.411 0.004 1 88 12 12 GLU CA C 60.495 0.000 1 89 12 12 GLU CB C 29.771 0.020 1 90 12 12 GLU CG C 36.862 0.015 1 91 13 13 THR H H 7.430 0.000 1 92 13 13 THR HA H 4.334 0.006 1 93 13 13 THR HB H 4.479 0.007 1 94 13 13 THR HG2 H 1.323 0.005 1 95 13 13 THR CA C 61.759 0.001 1 96 13 13 THR CB C 69.748 0.013 1 97 13 13 THR CG2 C 22.534 0.026 1 98 14 14 GLY H H 7.677 0.000 1 99 14 14 GLY HA2 H 4.246 0.001 1 100 14 14 GLY HA3 H 3.648 0.001 1 101 14 14 GLY CA C 46.433 0.012 1 102 15 15 THR H H 8.167 0.000 1 103 15 15 THR HA H 4.211 0.001 1 104 15 15 THR HB H 4.555 0.004 1 105 15 15 THR HG2 H 1.275 0.002 1 106 15 15 THR CA C 63.409 0.037 1 107 15 15 THR CB C 70.287 0.033 1 108 15 15 THR CG2 C 23.221 0.001 1 109 16 16 ILE H H 7.895 0.000 1 110 16 16 ILE HA H 5.053 0.005 1 111 16 16 ILE HB H 1.446 0.006 1 112 16 16 ILE HG12 H 1.685 0.005 1 113 16 16 ILE HG13 H 1.037 0.007 1 114 16 16 ILE HG2 H 0.991 0.004 1 115 16 16 ILE HD1 H 0.907 0.002 1 116 16 16 ILE CA C 61.456 0.016 1 117 16 16 ILE CB C 41.838 0.041 1 118 16 16 ILE CG1 C 27.113 0.008 1 119 16 16 ILE CG2 C 18.210 0.008 1 120 16 16 ILE CD1 C 14.560 0.010 1 121 17 17 SER H H 9.156 0.000 1 122 17 17 SER HA H 5.598 0.002 1 123 17 17 SER HB2 H 3.758 0.004 1 124 17 17 SER HB3 H 3.747 0.004 1 125 17 17 SER CA C 56.590 0.004 1 126 17 17 SER CB C 66.972 0.012 1 127 18 18 ILE H H 9.435 0.023 1 128 18 18 ILE HA H 5.890 0.005 1 129 18 18 ILE HB H 2.089 0.002 1 130 18 18 ILE HG12 H 1.166 0.005 1 131 18 18 ILE HG13 H 1.803 0.003 1 132 18 18 ILE HG2 H 0.982 0.005 1 133 18 18 ILE HD1 H 0.474 0.005 1 134 18 18 ILE CA C 59.634 0.061 1 135 18 18 ILE CB C 41.010 0.025 1 136 18 18 ILE CG1 C 26.689 0.096 1 137 18 18 ILE CG2 C 18.255 0.024 1 138 18 18 ILE CD1 C 13.514 0.042 1 139 19 19 SER H H 9.409 0.000 1 140 19 19 SER HA H 5.660 0.002 1 141 19 19 SER HB2 H 3.832 0.000 1 142 19 19 SER HB3 H 3.777 0.000 1 143 19 19 SER CA C 56.536 0.009 1 144 19 19 SER CB C 65.969 0.012 1 145 20 20 GLN H H 8.327 0.000 1 146 20 20 GLN HA H 2.935 0.009 1 147 20 20 GLN HB2 H 1.408 0.001 1 148 20 20 GLN HB3 H -0.075 0.007 1 149 20 20 GLN HG2 H 1.334 0.002 1 150 20 20 GLN HG3 H 0.921 0.002 1 151 20 20 GLN CA C 58.551 0.000 1 152 20 20 GLN CB C 29.128 0.040 1 153 20 20 GLN CG C 34.268 0.023 1 154 21 21 LEU H H 8.612 0.000 1 155 21 21 LEU HA H 4.499 0.002 1 156 21 21 LEU HB2 H 1.411 0.000 1 157 21 21 LEU HB3 H 1.368 0.010 1 158 21 21 LEU HG H 1.533 0.008 1 159 21 21 LEU HD1 H 0.727 0.000 2 160 21 21 LEU HD2 H 0.735 0.005 2 161 21 21 LEU CA C 56.534 0.000 1 162 21 21 LEU CB C 42.997 0.064 1 163 21 21 LEU CG C 27.368 0.010 1 164 21 21 LEU CD1 C 24.996 0.042 1 165 21 21 LEU CD2 C 23.633 0.202 1 166 22 22 ASN H H 8.268 0.000 1 167 22 22 ASN HA H 4.477 0.001 1 168 22 22 ASN HB2 H 2.884 0.003 1 169 22 22 ASN HB3 H 2.702 0.004 1 170 22 22 ASN CA C 52.628 0.010 1 171 22 22 ASN CB C 39.604 0.015 1 172 23 23 LYS HA H 3.970 0.004 1 173 23 23 LYS HB2 H 1.984 0.000 1 174 23 23 LYS HB3 H 1.889 0.016 1 175 23 23 LYS HG2 H 1.553 0.000 1 176 23 23 LYS CA C 60.344 0.033 1 177 23 23 LYS CB C 32.608 0.000 1 178 24 24 ASN H H 8.328 0.000 1 179 24 24 ASN HA H 5.211 0.002 1 180 24 24 ASN HB2 H 3.456 0.002 1 181 24 24 ASN HB3 H 2.702 0.000 1 182 24 24 ASN HD22 H 7.346 0.000 1 183 24 24 ASN CA C 54.380 0.041 1 184 24 24 ASN CB C 40.912 0.008 1 185 25 25 VAL H H 7.644 0.000 1 186 25 25 VAL HA H 4.871 0.003 1 187 25 25 VAL HB H 1.520 0.004 1 188 25 25 VAL HG1 H 0.747 0.003 2 189 25 25 VAL HG2 H 0.429 0.001 2 190 25 25 VAL CA C 62.870 0.065 1 191 25 25 VAL CB C 34.073 0.095 1 192 25 25 VAL CG1 C 23.007 0.000 1 193 25 25 VAL CG2 C 20.899 0.008 1 194 26 26 TRP H H 9.500 0.000 1 195 26 26 TRP HA H 5.368 0.003 1 196 26 26 TRP HB2 H 2.944 0.009 1 197 26 26 TRP HB3 H 3.315 0.009 1 198 26 26 TRP HD1 H 6.936 0.004 1 199 26 26 TRP HE1 H 10.424 0.008 1 200 26 26 TRP HE3 H 7.277 0.004 1 201 26 26 TRP HZ2 H 7.626 0.003 1 202 26 26 TRP HZ3 H 6.929 0.004 1 203 26 26 TRP HH2 H 7.150 0.013 1 204 26 26 TRP CA C 55.723 0.005 1 205 26 26 TRP CB C 31.218 0.036 1 206 26 26 TRP CD1 C 125.885 0.061 1 207 26 26 TRP CE3 C 120.709 0.041 1 208 26 26 TRP CZ2 C 114.778 0.090 1 209 26 26 TRP CH2 C 124.342 0.038 1 210 27 27 VAL H H 9.973 0.000 1 211 27 27 VAL HA H 4.840 0.002 1 212 27 27 VAL HB H 2.170 0.005 1 213 27 27 VAL HG1 H 0.991 0.002 2 214 27 27 VAL HG2 H 1.009 0.006 2 215 27 27 VAL CA C 61.989 0.086 1 216 27 27 VAL CB C 34.414 0.010 1 217 27 27 VAL CG1 C 22.937 0.005 1 218 27 27 VAL CG2 C 21.156 0.000 1 219 28 28 HIS H H 8.488 0.000 1 220 28 28 HIS HA H 5.788 0.001 1 221 28 28 HIS HB2 H 3.274 0.002 1 222 28 28 HIS HB3 H 2.583 0.003 1 223 28 28 HIS HD2 H 6.769 0.008 1 224 28 28 HIS HE1 H 8.731 0.000 1 225 28 28 HIS HE2 H 10.686 0.003 1 226 28 28 HIS CA C 53.915 0.011 1 227 28 28 HIS CB C 33.116 0.028 1 228 28 28 HIS CD2 C 117.401 0.089 1 229 28 28 HIS CE1 C 140.050 0.001 1 230 29 29 THR H H 9.423 0.000 1 231 29 29 THR HA H 6.038 0.002 1 232 29 29 THR HB H 3.738 0.002 1 233 29 29 THR HG1 H 4.777 0.001 1 234 29 29 THR HG2 H 1.270 0.000 1 235 29 29 THR CA C 61.685 0.007 1 236 29 29 THR CB C 73.018 0.012 1 237 29 29 THR CG2 C 21.895 0.005 1 238 30 30 GLU H H 9.119 0.000 1 239 30 30 GLU HA H 6.036 0.003 1 240 30 30 GLU HB2 H 2.340 0.001 2 241 30 30 GLU HB3 H 2.340 0.001 2 242 30 30 GLU HG2 H 2.330 0.000 1 243 30 30 GLU HG3 H 2.550 0.000 1 244 30 30 GLU CA C 54.886 0.010 1 245 30 30 GLU CB C 34.190 0.000 1 246 30 30 GLU CG C 36.023 0.021 1 247 31 31 LEU H H 8.889 0.002 1 248 31 31 LEU HA H 4.692 0.009 1 249 31 31 LEU HB2 H 1.669 0.002 1 250 31 31 LEU HB3 H 1.468 0.003 1 251 31 31 LEU HG H 1.656 0.001 1 252 31 31 LEU HD1 H 0.904 0.002 2 253 31 31 LEU HD2 H 0.835 0.000 2 254 31 31 LEU CB C 43.142 0.032 1 255 31 31 LEU CG C 27.286 0.000 1 256 31 31 LEU CD1 C 24.995 0.001 1 257 31 31 LEU CD2 C 24.081 0.003 1 258 32 32 GLY H H 8.195 0.000 1 259 32 32 GLY HA2 H 3.897 0.001 1 260 32 32 GLY HA3 H 1.875 0.001 1 261 32 32 GLY CA C 43.240 0.024 1 262 33 33 SER H H 7.508 0.002 1 263 33 33 SER HA H 4.806 0.003 1 264 33 33 SER HB2 H 3.545 0.001 1 265 33 33 SER HB3 H 3.468 0.005 1 266 33 33 SER CA C 57.066 0.006 1 267 33 33 SER CB C 64.237 0.047 1 268 34 34 PHE H H 8.610 0.000 1 269 34 34 PHE HA H 4.717 0.005 1 270 34 34 PHE HB2 H 2.930 0.004 1 271 34 34 PHE HB3 H 2.745 0.002 1 272 34 34 PHE HD1 H 7.231 0.002 3 273 34 34 PHE HD2 H 7.231 0.002 3 274 34 34 PHE HE1 H 7.044 0.005 3 275 34 34 PHE HE2 H 7.044 0.005 3 276 34 34 PHE HZ H 7.144 0.001 1 277 34 34 PHE CB C 41.266 0.035 1 278 34 34 PHE CD1 C 132.104 0.032 1 279 34 34 PHE CE1 C 131.383 0.145 1 280 34 34 PHE CZ C 130.008 0.036 1 281 35 35 ASN HA H 4.315 0.001 1 282 35 35 ASN HB2 H 3.023 0.003 1 283 35 35 ASN HB3 H 2.526 0.002 1 284 35 35 ASN HD21 H 6.745 0.007 1 285 35 35 ASN HD22 H 7.407 0.002 1 286 35 35 ASN CA C 54.093 0.002 1 287 35 35 ASN CB C 37.913 0.028 1 288 36 36 GLY H H 8.419 0.000 1 289 36 36 GLY HA2 H 4.161 0.002 1 290 36 36 GLY HA3 H 3.578 0.000 1 291 36 36 GLY CA C 45.698 0.010 1 292 37 37 GLU H H 7.712 0.000 1 293 37 37 GLU HA H 4.569 0.003 1 294 37 37 GLU HB2 H 2.064 0.002 1 295 37 37 GLU HB3 H 1.949 0.000 1 296 37 37 GLU HG2 H 2.282 0.000 1 297 37 37 GLU HG3 H 2.205 0.002 1 298 37 37 GLU CA C 54.899 0.000 1 299 37 37 GLU CB C 32.441 0.030 1 300 37 37 GLU CG C 36.226 0.016 1 301 38 38 ALA H H 8.450 0.000 1 302 38 38 ALA HA H 4.840 0.003 1 303 38 38 ALA HB H 1.312 0.002 1 304 38 38 ALA CA C 51.615 0.019 1 305 38 38 ALA CB C 19.302 0.006 1 306 39 39 VAL H H 8.557 0.000 1 307 39 39 VAL HA H 4.773 0.011 1 308 39 39 VAL HB H 2.052 0.003 1 309 39 39 VAL HG1 H 1.214 0.003 2 310 39 39 VAL HG2 H 1.010 0.006 2 311 39 39 VAL CA C 59.242 0.016 1 312 39 39 VAL CB C 35.111 0.000 1 313 39 39 VAL CG1 C 21.509 0.006 1 314 39 39 VAL CG2 C 21.301 0.057 1 315 40 40 PRO HA H 5.589 0.003 1 316 40 40 PRO HB2 H 2.109 0.006 1 317 40 40 PRO HB3 H 2.412 0.006 1 318 40 40 PRO HG2 H 2.273 0.003 1 319 40 40 PRO HG3 H 2.144 0.003 1 320 40 40 PRO HD2 H 4.129 0.004 1 321 40 40 PRO HD3 H 3.813 0.002 1 322 40 40 PRO CA C 62.680 0.017 1 323 40 40 PRO CB C 32.615 0.019 1 324 40 40 PRO CG C 27.108 0.019 1 325 40 40 PRO CD C 51.175 0.024 1 326 41 41 SER H H 8.732 0.000 1 327 41 41 SER HA H 4.712 0.007 1 328 41 41 SER HB2 H 3.683 0.001 1 329 41 41 SER HB3 H 3.542 0.001 1 330 41 41 SER CB C 64.367 0.082 1 331 42 42 ASN H H 8.725 0.000 1 332 42 42 ASN HA H 6.349 0.004 1 333 42 42 ASN HB2 H 2.730 0.006 1 334 42 42 ASN HB3 H 2.457 0.002 1 335 42 42 ASN HD21 H 7.202 0.004 1 336 42 42 ASN HD22 H 8.405 0.003 1 337 42 42 ASN CA C 51.326 0.031 1 338 42 42 ASN CB C 42.706 0.054 1 339 43 43 GLY H H 8.642 0.000 1 340 43 43 GLY HA2 H 3.965 0.003 1 341 43 43 GLY HA3 H 3.599 0.001 1 342 43 43 GLY CA C 44.288 0.018 1 343 44 44 LEU H H 9.024 0.000 1 344 44 44 LEU HA H 5.740 0.005 1 345 44 44 LEU HB2 H 1.757 0.001 1 346 44 44 LEU HB3 H 1.371 0.005 1 347 44 44 LEU HG H 1.838 0.005 1 348 44 44 LEU HD1 H 0.863 0.000 2 349 44 44 LEU HD2 H 0.860 0.000 2 350 44 44 LEU CA C 53.296 0.007 1 351 44 44 LEU CB C 49.798 0.038 1 352 44 44 LEU CG C 27.790 0.000 1 353 44 44 LEU CD1 C 26.320 0.000 1 354 44 44 LEU CD2 C 25.961 0.000 1 355 45 45 VAL H H 10.013 0.000 1 356 45 45 VAL HA H 4.545 0.005 1 357 45 45 VAL HB H 2.179 0.002 1 358 45 45 VAL HG1 H 1.009 0.005 2 359 45 45 VAL HG2 H 0.633 0.004 2 360 45 45 VAL CA C 62.444 0.012 1 361 45 45 VAL CB C 34.499 0.035 1 362 45 45 VAL CG1 C 21.355 0.000 1 363 45 45 VAL CG2 C 21.031 0.005 1 364 46 46 LEU H H 9.523 0.000 1 365 46 46 LEU HA H 5.130 0.003 1 366 46 46 LEU HB2 H 1.944 0.006 1 367 46 46 LEU HB3 H 1.356 0.001 1 368 46 46 LEU HG H 1.590 0.011 1 369 46 46 LEU HD1 H 0.936 0.005 2 370 46 46 LEU HD2 H 0.725 0.009 2 371 46 46 LEU CA C 53.133 0.017 1 372 46 46 LEU CB C 42.455 0.113 1 373 46 46 LEU CG C 27.315 0.026 1 374 46 46 LEU CD1 C 25.710 0.009 1 375 46 46 LEU CD2 C 24.797 0.031 1 376 47 47 ASN H H 8.831 0.000 1 377 47 47 ASN HA H 4.682 0.000 1 378 47 47 ASN HB2 H 2.978 0.001 1 379 47 47 ASN HB3 H 1.599 0.002 1 380 47 47 ASN HD21 H 7.127 0.000 1 381 47 47 ASN HD22 H 7.285 0.008 1 382 47 47 ASN CB C 38.256 0.031 1 383 48 48 THR H H 7.352 0.000 1 384 48 48 THR HA H 5.189 0.003 1 385 48 48 THR HB H 4.851 0.002 1 386 48 48 THR HG1 H 5.654 0.002 1 387 48 48 THR HG2 H 1.188 0.002 1 388 48 48 THR CA C 60.329 0.030 1 389 48 48 THR CB C 72.150 0.026 1 390 48 48 THR CG2 C 21.860 0.014 1 391 49 49 SER HA H 4.292 0.003 1 392 49 49 SER HB2 H 4.151 0.006 1 393 49 49 SER HB3 H 4.009 0.002 1 394 49 49 SER CA C 60.533 0.000 1 395 49 49 SER CB C 63.182 0.079 1 396 50 50 LYS H H 8.127 0.000 1 397 50 50 LYS HA H 4.700 0.002 1 398 50 50 LYS HB2 H 2.080 0.001 1 399 50 50 LYS HB3 H 1.630 0.003 1 400 50 50 LYS HG2 H 1.549 0.000 1 401 50 50 LYS HG3 H 1.489 0.000 1 402 50 50 LYS HD2 H 1.788 0.002 2 403 50 50 LYS HD3 H 1.788 0.002 2 404 50 50 LYS HE2 H 3.109 0.000 2 405 50 50 LYS HE3 H 3.109 0.000 2 406 50 50 LYS CB C 33.619 0.031 1 407 50 50 LYS CG C 24.708 0.023 1 408 50 50 LYS CD C 28.928 0.000 1 409 50 50 LYS CE C 42.418 0.000 1 410 51 51 GLY H H 7.289 0.000 1 411 51 51 GLY HA2 H 4.726 0.000 1 412 51 51 GLY HA3 H 3.896 0.002 1 413 51 51 GLY CA C 44.806 0.028 1 414 52 52 LEU H H 8.998 0.002 1 415 52 52 LEU HA H 5.190 0.002 1 416 52 52 LEU HB2 H 1.735 0.003 1 417 52 52 LEU HB3 H 0.876 0.004 1 418 52 52 LEU HG H 1.374 0.004 1 419 52 52 LEU HD1 H 0.698 0.005 2 420 52 52 LEU HD2 H 0.390 0.001 2 421 52 52 LEU CA C 53.896 0.028 1 422 52 52 LEU CB C 44.343 0.042 1 423 52 52 LEU CG C 26.718 0.030 1 424 52 52 LEU CD1 C 27.030 0.032 1 425 52 52 LEU CD2 C 23.325 0.026 1 426 53 53 VAL H H 8.591 0.000 1 427 53 53 VAL HA H 4.860 0.002 1 428 53 53 VAL HB H 1.539 0.001 1 429 53 53 VAL HG1 H 0.143 0.001 2 430 53 53 VAL HG2 H 0.170 0.002 2 431 53 53 VAL CA C 60.094 0.000 1 432 53 53 VAL CB C 34.861 0.001 1 433 53 53 VAL CG1 C 20.582 0.001 1 434 53 53 VAL CG2 C 19.176 0.001 1 435 54 54 LEU H H 8.559 0.000 1 436 54 54 LEU HA H 5.647 0.004 1 437 54 54 LEU HB2 H 1.932 0.004 1 438 54 54 LEU HB3 H 1.738 0.005 1 439 54 54 LEU HG H 1.818 0.006 1 440 54 54 LEU HD1 H 0.779 0.010 2 441 54 54 LEU HD2 H 0.707 0.000 2 442 54 54 LEU CA C 52.868 0.019 1 443 54 54 LEU CB C 44.037 0.031 1 444 54 54 LEU CG C 28.265 0.038 1 445 54 54 LEU CD1 C 24.704 0.001 1 446 54 54 LEU CD2 C 24.662 0.044 1 447 55 55 VAL H H 9.341 0.001 1 448 55 55 VAL HA H 4.390 0.003 1 449 55 55 VAL HB H 2.051 0.011 1 450 55 55 VAL HG1 H 1.027 0.013 2 451 55 55 VAL HG2 H 0.869 0.006 2 452 55 55 VAL CA C 64.281 0.018 1 453 55 55 VAL CB C 31.585 0.079 1 454 55 55 VAL CG1 C 23.009 0.055 1 455 55 55 VAL CG2 C 20.909 0.018 1 456 56 56 ASP H H 9.284 0.000 1 457 56 56 ASP HA H 4.675 0.002 1 458 56 56 ASP HB2 H 3.415 0.001 1 459 56 56 ASP HB3 H 2.474 0.001 1 460 56 56 ASP CB C 41.731 0.029 1 461 57 57 SER H H 8.251 0.000 1 462 57 57 SER HA H 4.371 0.014 1 463 57 57 SER HB2 H 4.037 0.002 1 464 57 57 SER HB3 H 3.573 0.002 1 465 57 57 SER CA C 55.374 0.028 1 466 57 57 SER CB C 66.187 0.018 1 467 58 58 SER H H 7.545 0.000 1 468 58 58 SER HA H 4.428 0.002 1 469 58 58 SER HB2 H 3.438 0.002 1 470 58 58 SER HB3 H 3.273 0.003 1 471 58 58 SER HG H 6.438 0.001 1 472 58 58 SER CA C 57.504 0.052 1 473 58 58 SER CB C 64.244 0.031 1 474 59 59 TRP H H 7.561 0.000 1 475 59 59 TRP HA H 4.227 0.003 1 476 59 59 TRP HB2 H 3.616 0.004 1 477 59 59 TRP HB3 H 2.866 0.003 1 478 59 59 TRP HD1 H 7.099 0.001 1 479 59 59 TRP HE1 H 9.168 0.003 1 480 59 59 TRP HE3 H 7.663 0.002 1 481 59 59 TRP HZ2 H 7.435 0.006 1 482 59 59 TRP HZ3 H 7.042 0.001 1 483 59 59 TRP HH2 H 7.059 0.000 1 484 59 59 TRP CA C 58.791 0.008 1 485 59 59 TRP CB C 31.680 0.031 1 486 59 59 TRP CD1 C 126.864 0.058 1 487 59 59 TRP CE3 C 121.147 0.022 1 488 59 59 TRP CZ2 C 115.829 0.095 1 489 59 59 TRP CZ3 C 123.012 0.000 1 490 59 59 TRP CH2 C 124.229 0.000 1 491 60 60 ASP H H 7.319 0.000 1 492 60 60 ASP HA H 4.608 0.000 1 493 60 60 ASP HB2 H 3.281 0.000 1 494 60 60 ASP HB3 H 3.071 0.012 1 495 60 60 ASP CA C 52.786 0.060 1 496 60 60 ASP CB C 42.867 0.063 1 497 61 61 ASP H H 8.803 0.008 1 498 61 61 ASP HA H 4.582 0.007 1 499 61 61 ASP HB2 H 2.670 0.009 1 500 61 61 ASP HB3 H 2.586 0.002 1 501 61 61 ASP CA C 59.300 0.000 1 502 61 61 ASP CB C 42.475 0.026 1 503 62 62 LYS H H 8.179 0.000 1 504 62 62 LYS HA H 4.081 0.005 1 505 62 62 LYS HB2 H 2.003 0.004 2 506 62 62 LYS HB3 H 2.003 0.004 2 507 62 62 LYS HG2 H 1.553 0.004 1 508 62 62 LYS HG3 H 1.448 0.000 1 509 62 62 LYS HD2 H 1.763 0.000 2 510 62 62 LYS HD3 H 1.763 0.000 2 511 62 62 LYS HE2 H 3.050 0.000 2 512 62 62 LYS HE3 H 3.050 0.000 2 513 62 62 LYS CA C 60.465 0.061 1 514 62 62 LYS CB C 32.361 0.000 1 515 62 62 LYS CG C 25.400 0.042 1 516 62 62 LYS CD C 29.685 0.000 1 517 63 63 LEU H H 9.535 0.003 1 518 63 63 LEU HA H 4.210 0.002 1 519 63 63 LEU HB2 H 1.914 0.003 1 520 63 63 LEU HB3 H 1.431 0.003 1 521 63 63 LEU HG H 2.002 0.005 1 522 63 63 LEU HD1 H 1.198 0.004 2 523 63 63 LEU HD2 H 1.030 0.005 2 524 63 63 LEU CA C 58.014 0.012 1 525 63 63 LEU CB C 44.077 0.029 1 526 63 63 LEU CG C 27.997 0.077 1 527 63 63 LEU CD1 C 27.326 0.047 1 528 63 63 LEU CD2 C 23.560 0.012 1 529 64 64 THR H H 7.692 0.012 1 530 64 64 THR HA H 4.248 0.007 1 531 64 64 THR HB H 3.632 0.003 1 532 64 64 THR HG2 H 1.103 0.003 1 533 64 64 THR CA C 67.957 0.044 1 534 64 64 THR CB C 68.699 0.041 1 535 64 64 THR CG2 C 21.319 0.015 1 536 65 65 LYS H H 8.615 0.000 1 537 65 65 LYS HA H 3.676 0.004 1 538 65 65 LYS HB2 H 2.044 0.000 1 539 65 65 LYS HB3 H 1.998 0.000 1 540 65 65 LYS HG2 H 1.477 0.002 1 541 65 65 LYS HG3 H 1.358 0.004 1 542 65 65 LYS HD2 H 1.706 0.003 2 543 65 65 LYS HD3 H 1.706 0.003 2 544 65 65 LYS HE2 H 3.005 0.002 2 545 65 65 LYS HE3 H 3.005 0.002 2 546 65 65 LYS CA C 61.286 0.008 1 547 65 65 LYS CB C 32.666 0.000 1 548 65 65 LYS CG C 25.773 0.040 1 549 65 65 LYS CD C 29.565 0.000 1 550 66 66 GLU H H 7.586 0.003 1 551 66 66 GLU HA H 4.041 0.000 1 552 66 66 GLU HB2 H 2.092 0.000 1 553 66 66 GLU HB3 H 1.995 0.000 1 554 66 66 GLU HG2 H 2.237 0.000 2 555 66 66 GLU HG3 H 2.237 0.000 2 556 66 66 GLU CB C 29.628 0.004 1 557 66 66 GLU CG C 36.953 0.000 1 558 67 67 LEU H H 8.454 0.000 1 559 67 67 LEU HA H 4.026 0.003 1 560 67 67 LEU HB2 H 1.416 0.005 1 561 67 67 LEU HB3 H 2.131 0.005 1 562 67 67 LEU HG H 1.143 0.004 1 563 67 67 LEU HD1 H 0.092 0.004 2 564 67 67 LEU HD2 H 0.640 0.002 2 565 67 67 LEU CA C 58.784 0.038 1 566 67 67 LEU CB C 41.948 0.054 1 567 67 67 LEU CG C 27.629 0.025 1 568 67 67 LEU CD1 C 24.914 0.007 1 569 67 67 LEU CD2 C 23.094 0.012 1 570 68 68 ILE H H 8.314 0.000 1 571 68 68 ILE HA H 3.426 0.001 1 572 68 68 ILE HB H 1.800 0.003 1 573 68 68 ILE HG12 H 1.703 0.003 1 574 68 68 ILE HG13 H 0.798 0.001 1 575 68 68 ILE HG2 H 0.769 0.000 1 576 68 68 ILE HD1 H 0.558 0.002 1 577 68 68 ILE CA C 65.687 0.011 1 578 68 68 ILE CB C 37.808 0.021 1 579 68 68 ILE CG1 C 29.797 0.025 1 580 68 68 ILE CG2 C 16.844 0.004 1 581 68 68 ILE CD1 C 14.261 0.018 1 582 69 69 GLU H H 8.324 0.000 1 583 69 69 GLU HA H 4.041 0.002 1 584 69 69 GLU HB2 H 2.163 0.008 1 585 69 69 GLU HB3 H 2.019 0.000 1 586 69 69 GLU HG2 H 2.547 0.004 1 587 69 69 GLU HG3 H 2.306 0.000 1 588 69 69 GLU CA C 60.105 0.019 1 589 69 69 GLU CB C 29.366 0.000 1 590 69 69 GLU CG C 37.245 0.000 1 591 70 70 MET H H 8.369 0.000 1 592 70 70 MET HA H 4.040 0.006 1 593 70 70 MET HB2 H 2.304 0.014 1 594 70 70 MET HB3 H 2.152 0.001 1 595 70 70 MET HG2 H 2.691 0.002 1 596 70 70 MET HG3 H 2.256 0.005 1 597 70 70 MET HE H 1.869 0.002 1 598 70 70 MET CA C 60.006 0.030 1 599 70 70 MET CB C 34.116 0.040 1 600 70 70 MET CG C 32.343 0.018 1 601 70 70 MET CE C 17.177 0.010 1 602 71 71 VAL H H 8.440 0.000 1 603 71 71 VAL HA H 3.993 0.003 1 604 71 71 VAL HB H 2.256 0.001 1 605 71 71 VAL HG1 H 1.043 0.004 2 606 71 71 VAL HG2 H 1.119 0.004 2 607 71 71 VAL CA C 65.626 0.012 1 608 71 71 VAL CB C 31.191 0.019 1 609 71 71 VAL CG1 C 23.568 0.000 1 610 71 71 VAL CG2 C 20.055 0.001 1 611 72 72 GLU H H 8.811 0.000 1 612 72 72 GLU HA H 4.503 0.004 1 613 72 72 GLU HB2 H 2.024 0.002 1 614 72 72 GLU HB3 H 1.879 0.008 1 615 72 72 GLU HG2 H 3.017 0.003 1 616 72 72 GLU HG3 H 2.728 0.003 1 617 72 72 GLU CA C 60.433 0.050 1 618 72 72 GLU CB C 29.017 0.017 1 619 72 72 GLU CG C 38.869 0.025 1 620 74 74 LYS H H 7.687 0.002 1 621 74 74 LYS HA H 3.922 0.007 1 622 74 74 LYS HB2 H 1.147 0.010 1 623 74 74 LYS HB3 H 1.571 0.003 1 624 74 74 LYS HG2 H 0.350 0.018 1 625 74 74 LYS HG3 H 0.138 0.020 1 626 74 74 LYS HD2 H 1.112 0.000 1 627 74 74 LYS HD3 H 0.907 0.003 1 628 74 74 LYS HE2 H 2.363 0.008 1 629 74 74 LYS HE3 H 2.246 0.005 1 630 74 74 LYS CA C 58.588 0.021 1 631 74 74 LYS CB C 31.709 0.010 1 632 74 74 LYS CG C 24.086 0.038 1 633 74 74 LYS CD C 27.623 0.035 1 634 74 74 LYS CE C 42.448 0.028 1 635 75 75 PHE H H 8.127 0.000 1 636 75 75 PHE HA H 4.440 0.003 1 637 75 75 PHE HB2 H 2.724 0.004 1 638 75 75 PHE HB3 H 3.123 0.003 1 639 75 75 PHE HD1 H 7.366 0.001 3 640 75 75 PHE HD2 H 7.366 0.001 3 641 75 75 PHE HE1 H 6.687 0.001 3 642 75 75 PHE HE2 H 6.687 0.001 3 643 75 75 PHE HZ H 4.821 0.008 1 644 75 75 PHE CA C 58.772 0.010 1 645 75 75 PHE CB C 39.379 0.022 1 646 75 75 PHE CD2 C 132.327 0.015 1 647 75 75 PHE CE2 C 129.481 0.119 1 648 75 75 PHE CZ C 128.484 0.000 1 649 76 76 GLN H H 7.769 0.000 1 650 76 76 GLN HA H 3.957 0.001 1 651 76 76 GLN HB2 H 2.281 0.000 2 652 76 76 GLN HB3 H 2.281 0.000 2 653 76 76 GLN HG2 H 2.299 0.000 1 654 76 76 GLN HG3 H 2.250 0.000 1 655 76 76 GLN HE21 H 6.896 0.001 1 656 76 76 GLN HE22 H 7.769 0.001 1 657 76 76 GLN CA C 56.795 0.000 1 658 76 76 GLN CB C 26.072 0.000 1 659 76 76 GLN CG C 34.635 0.038 1 660 77 77 LYS H H 7.503 0.000 1 661 77 77 LYS HA H 4.574 0.003 1 662 77 77 LYS HB2 H 1.896 0.007 1 663 77 77 LYS HB3 H 1.421 0.007 1 664 77 77 LYS HG2 H 1.520 0.000 1 665 77 77 LYS HG3 H 1.397 0.005 1 666 77 77 LYS HD3 H 1.558 0.000 1 667 77 77 LYS HE2 H 3.085 0.007 2 668 77 77 LYS HE3 H 3.085 0.007 2 669 77 77 LYS CA C 54.931 0.037 1 670 77 77 LYS CB C 37.867 0.008 1 671 77 77 LYS CG C 24.996 0.019 1 672 77 77 LYS CD C 29.911 0.000 1 673 78 78 ARG H H 8.090 0.000 1 674 78 78 ARG HA H 4.524 0.004 1 675 78 78 ARG HB2 H 1.706 0.002 2 676 78 78 ARG HB3 H 1.706 0.002 2 677 78 78 ARG HG2 H 1.688 0.001 1 678 78 78 ARG HG3 H 1.601 0.000 1 679 78 78 ARG HD2 H 3.182 0.002 2 680 78 78 ARG HD3 H 3.182 0.002 2 681 78 78 ARG CA C 54.593 0.015 1 682 78 78 ARG CB C 31.957 0.003 1 683 78 78 ARG CG C 27.239 0.031 1 684 78 78 ARG CD C 43.529 0.011 1 685 79 79 VAL H H 10.154 0.001 1 686 79 79 VAL HA H 4.552 0.008 1 687 79 79 VAL HB H 2.023 0.006 1 688 79 79 VAL HG1 H 1.015 0.010 2 689 79 79 VAL HG2 H 0.780 0.002 2 690 79 79 VAL CA C 62.491 0.000 1 691 79 79 VAL CB C 31.697 0.042 1 692 79 79 VAL CG1 C 23.587 0.062 1 693 79 79 VAL CG2 C 22.663 0.017 1 694 80 80 THR H H 9.008 0.000 1 695 80 80 THR HA H 4.604 0.002 1 696 80 80 THR HB H 4.324 0.003 1 697 80 80 THR HG1 H 6.258 0.003 1 698 80 80 THR HG2 H 1.281 0.001 1 699 80 80 THR CA C 62.781 0.039 1 700 80 80 THR CB C 69.455 0.003 1 701 80 80 THR CG2 C 21.121 0.003 1 702 81 81 ASP H H 7.196 0.000 1 703 81 81 ASP HA H 5.777 0.001 1 704 81 81 ASP HB2 H 2.256 0.003 2 705 81 81 ASP HB3 H 2.256 0.003 2 706 81 81 ASP CA C 53.369 0.005 1 707 81 81 ASP CB C 47.963 0.001 1 708 82 82 VAL H H 9.421 0.000 1 709 82 82 VAL HA H 5.518 0.001 1 710 82 82 VAL HB H 1.720 0.003 1 711 82 82 VAL HG1 H 0.777 0.006 2 712 82 82 VAL HG2 H 0.867 0.008 2 713 82 82 VAL CA C 59.651 0.015 1 714 82 82 VAL CB C 36.546 0.024 1 715 82 82 VAL CG1 C 21.479 0.000 1 716 82 82 VAL CG2 C 23.030 0.001 1 717 83 83 ILE H H 8.866 0.003 1 718 83 83 ILE HA H 4.460 0.006 1 719 83 83 ILE HB H 1.728 0.004 1 720 83 83 ILE HG12 H 0.909 0.003 1 721 83 83 ILE HG13 H 1.526 0.005 1 722 83 83 ILE HG2 H 0.753 0.000 1 723 83 83 ILE HD1 H 0.767 0.001 1 724 83 83 ILE CA C 61.120 0.073 1 725 83 83 ILE CB C 40.865 0.021 1 726 83 83 ILE CG1 C 28.493 0.019 1 727 83 83 ILE CG2 C 18.116 0.011 1 728 83 83 ILE CD1 C 14.285 0.059 1 729 84 84 ILE H H 8.715 0.000 1 730 84 84 ILE HA H 5.032 0.010 1 731 84 84 ILE HB H 1.948 0.006 1 732 84 84 ILE HG12 H 1.244 0.005 1 733 84 84 ILE HG13 H 1.438 0.004 1 734 84 84 ILE HG2 H 0.796 0.002 1 735 84 84 ILE HD1 H 0.745 0.002 1 736 84 84 ILE CA C 58.584 0.031 1 737 84 84 ILE CB C 37.842 0.026 1 738 84 84 ILE CG1 C 27.387 0.020 1 739 84 84 ILE CG2 C 18.707 0.004 1 740 84 84 ILE CD1 C 11.851 0.016 1 741 85 85 THR H H 11.063 0.000 1 742 85 85 THR HA H 4.403 0.004 1 743 85 85 THR HB H 4.780 0.007 1 744 85 85 THR HG2 H 1.119 0.001 1 745 85 85 THR CA C 64.356 0.010 1 746 85 85 THR CB C 69.979 0.000 1 747 85 85 THR CG2 C 21.110 0.000 1 748 86 86 HIS HA H 4.702 0.014 1 749 86 86 HIS HB2 H 3.745 0.003 1 750 86 86 HIS HB3 H 3.681 0.006 1 751 86 86 HIS HD2 H 6.396 0.002 1 752 86 86 HIS HE1 H 9.966 0.002 1 753 86 86 HIS CB C 28.009 0.021 1 754 86 86 HIS CD2 C 128.295 0.035 1 755 86 86 HIS CE1 C 144.756 0.000 1 756 87 87 ALA H H 8.799 0.000 1 757 87 87 ALA HA H 4.349 0.001 1 758 87 87 ALA HB H 1.385 0.002 1 759 87 87 ALA CA C 51.960 0.003 1 760 87 87 ALA CB C 17.679 0.000 1 761 88 88 HIS H H 6.125 0.003 1 762 88 88 HIS HA H 5.411 0.003 1 763 88 88 HIS HB2 H 3.054 0.003 1 764 88 88 HIS HB3 H 3.595 0.002 1 765 88 88 HIS HD2 H 7.505 0.008 1 766 88 88 HIS HE1 H 7.803 0.000 1 767 88 88 HIS CA C 52.906 0.019 1 768 88 88 HIS CB C 36.401 0.063 1 769 88 88 HIS CD2 C 117.448 0.000 1 770 88 88 HIS CE1 C 140.918 0.000 1 771 89 89 ALA HA H 3.785 0.001 1 772 89 89 ALA HB H 1.958 0.002 1 773 89 89 ALA CA C 56.391 0.000 1 774 89 89 ALA CB C 20.186 0.000 1 775 90 90 ASP H H 8.595 0.000 1 776 90 90 ASP HA H 2.755 0.003 1 777 90 90 ASP HB2 H 2.318 0.001 1 778 90 90 ASP HB3 H 0.400 0.002 1 779 90 90 ASP CA C 56.120 0.019 1 780 90 90 ASP CB C 34.965 0.004 1 781 91 91 ARG H H 6.699 0.005 1 782 91 91 ARG HA H 3.955 0.003 1 783 91 91 ARG HB2 H 2.059 0.004 1 784 91 91 ARG HB3 H 1.893 0.006 1 785 91 91 ARG CA C 54.973 0.007 1 786 91 91 ARG CB C 33.670 0.050 1 787 92 92 ILE H H 7.609 0.004 1 788 92 92 ILE HA H 3.946 0.003 1 789 92 92 ILE HB H 1.286 0.006 1 790 92 92 ILE HG12 H 1.722 0.005 1 791 92 92 ILE HG13 H 1.266 0.002 1 792 92 92 ILE HG2 H 0.611 0.001 1 793 92 92 ILE HD1 H -0.216 0.003 1 794 92 92 ILE CA C 61.175 0.016 1 795 92 92 ILE CB C 42.947 0.028 1 796 92 92 ILE CG1 C 31.670 0.027 1 797 92 92 ILE CG2 C 15.133 0.012 1 798 92 92 ILE CD1 C 13.439 0.001 1 799 93 93 GLY H H 8.290 0.000 1 800 93 93 GLY HA2 H 3.683 0.002 1 801 93 93 GLY HA3 H 4.344 0.002 1 802 93 93 GLY CA C 47.620 0.022 1 803 94 94 GLY H H 7.264 0.000 1 804 94 94 GLY HA2 H 4.744 0.000 1 805 94 94 GLY HA3 H 3.894 0.000 1 806 94 94 GLY CA C 44.662 0.000 1 807 95 95 ILE H H 8.144 0.000 1 808 95 95 ILE HA H 3.922 0.003 1 809 95 95 ILE HB H 1.954 0.008 1 810 95 95 ILE HG12 H 0.704 0.000 1 811 95 95 ILE HG13 H 1.228 0.009 1 812 95 95 ILE HG2 H 1.322 0.000 1 813 95 95 ILE HD1 H 0.706 0.004 1 814 95 95 ILE CA C 64.048 0.077 1 815 95 95 ILE CB C 38.544 0.000 1 816 95 95 ILE CG1 C 29.621 0.022 1 817 95 95 ILE CG2 C 18.710 0.020 1 818 95 95 ILE CD1 C 15.410 0.002 1 819 96 96 LYS H H 9.235 0.000 1 820 96 96 LYS HA H 3.937 0.004 1 821 96 96 LYS HB2 H 2.227 0.008 1 822 96 96 LYS HB3 H 2.108 0.002 1 823 96 96 LYS HG2 H 1.684 0.006 1 824 96 96 LYS HG3 H 1.446 0.004 1 825 96 96 LYS HD2 H 1.825 0.002 1 826 96 96 LYS HD3 H 1.769 0.000 1 827 96 96 LYS HE2 H 3.099 0.003 2 828 96 96 LYS HE3 H 3.099 0.003 2 829 96 96 LYS CA C 61.586 0.031 1 830 96 96 LYS CB C 31.783 0.096 1 831 96 96 LYS CG C 25.582 0.058 1 832 96 96 LYS CD C 29.794 0.006 1 833 97 97 THR H H 7.922 0.000 1 834 97 97 THR HA H 3.836 0.010 1 835 97 97 THR HB H 4.512 0.009 1 836 97 97 THR HG2 H 1.022 0.003 1 837 97 97 THR CA C 67.649 0.022 1 838 97 97 THR CB C 68.340 0.058 1 839 97 97 THR CG2 C 21.317 0.001 1 840 98 98 LEU H H 7.707 0.000 1 841 98 98 LEU HA H 3.797 0.004 1 842 98 98 LEU HB2 H 2.159 0.003 1 843 98 98 LEU HB3 H 1.196 0.003 1 844 98 98 LEU HG H 2.093 0.000 1 845 98 98 LEU HD1 H 0.741 0.002 2 846 98 98 LEU HD2 H 0.584 0.003 2 847 98 98 LEU CA C 58.337 0.014 1 848 98 98 LEU CB C 39.572 0.020 1 849 98 98 LEU CG C 25.864 0.054 1 850 98 98 LEU CD1 C 25.683 0.000 1 851 98 98 LEU CD2 C 23.298 0.039 1 852 99 99 LYS H H 8.288 0.002 1 853 99 99 LYS HA H 4.090 0.000 1 854 99 99 LYS HG2 H 1.724 0.002 1 855 99 99 LYS HG3 H 1.448 0.000 1 856 99 99 LYS CG C 25.397 0.016 1 857 100 100 GLU H H 8.482 0.002 1 858 100 100 GLU HA H 4.091 0.003 1 859 100 100 GLU HB3 H 2.136 0.000 1 860 100 100 GLU HG2 H 2.475 0.001 1 861 100 100 GLU HG3 H 2.369 0.000 1 862 100 100 GLU CA C 59.684 0.202 1 863 100 100 GLU CB C 29.818 0.000 1 864 100 100 GLU CG C 36.712 0.030 1 865 101 101 ARG H H 7.492 0.002 1 866 101 101 ARG HA H 4.413 0.004 1 867 101 101 ARG HB2 H 2.220 0.004 1 868 101 101 ARG HB3 H 1.681 0.003 1 869 101 101 ARG HG2 H 1.981 0.002 1 870 101 101 ARG HG3 H 1.685 0.000 1 871 101 101 ARG HD2 H 3.220 0.002 1 872 101 101 ARG HD3 H 3.014 0.001 1 873 101 101 ARG CA C 55.872 0.068 1 874 101 101 ARG CB C 31.812 0.007 1 875 101 101 ARG CG C 29.143 0.019 1 876 101 101 ARG CD C 43.555 0.026 1 877 102 102 GLY H H 7.870 0.000 1 878 102 102 GLY HA2 H 4.046 0.002 1 879 102 102 GLY HA3 H 3.840 0.001 1 880 102 102 GLY CA C 46.580 0.039 1 881 103 103 ILE H H 8.077 0.005 1 882 103 103 ILE HA H 3.591 0.002 1 883 103 103 ILE HB H 1.620 0.005 1 884 103 103 ILE HG12 H 1.497 0.004 1 885 103 103 ILE HG13 H 0.948 0.005 1 886 103 103 ILE HG2 H 0.577 0.002 1 887 103 103 ILE HD1 H 0.804 0.004 1 888 103 103 ILE CA C 61.687 0.016 1 889 103 103 ILE CB C 38.605 0.003 1 890 103 103 ILE CG1 C 28.212 0.024 1 891 103 103 ILE CG2 C 18.699 0.011 1 892 103 103 ILE CD1 C 15.039 0.024 1 893 104 104 LYS H H 7.430 0.001 1 894 104 104 LYS HA H 3.982 0.002 1 895 104 104 LYS HB2 H 2.116 0.005 1 896 104 104 LYS HB3 H 1.087 0.005 1 897 104 104 LYS HG2 H 1.681 0.001 1 898 104 104 LYS HG3 H 1.447 0.002 1 899 104 104 LYS HD2 H 1.828 0.001 2 900 104 104 LYS HD3 H 1.828 0.001 2 901 104 104 LYS HE2 H 3.128 0.000 2 902 104 104 LYS HE3 H 3.128 0.000 2 903 104 104 LYS CA C 57.339 0.019 1 904 104 104 LYS CB C 33.325 0.038 1 905 104 104 LYS CG C 25.532 0.035 1 906 104 104 LYS CD C 29.646 0.000 1 907 105 105 ALA H H 8.607 0.000 1 908 105 105 ALA HA H 4.940 0.002 1 909 105 105 ALA HB H 1.103 0.003 1 910 105 105 ALA CA C 49.531 0.017 1 911 105 105 ALA CB C 18.313 0.000 1 912 106 106 HIS H H 9.275 0.004 1 913 106 106 HIS HA H 5.099 0.001 1 914 106 106 HIS HB2 H 3.079 0.004 1 915 106 106 HIS HB3 H 3.529 0.010 1 916 106 106 HIS HD2 H 7.085 0.004 1 917 106 106 HIS HE1 H 8.638 0.000 1 918 106 106 HIS CA C 56.337 0.024 1 919 106 106 HIS CB C 29.845 0.033 1 920 106 106 HIS CD2 C 120.369 0.084 1 921 106 106 HIS CE1 C 136.951 0.000 1 922 107 107 SER H H 8.499 0.002 1 923 107 107 SER HA H 4.984 0.003 1 924 107 107 SER HB2 H 4.286 0.007 1 925 107 107 SER HB3 H 3.674 0.005 1 926 107 107 SER CA C 58.758 0.046 1 927 107 107 SER CB C 67.454 0.041 1 928 108 108 THR H H 10.133 0.000 1 929 108 108 THR HA H 4.884 0.002 1 930 108 108 THR HB H 4.537 0.002 1 931 108 108 THR HG1 H 6.686 0.001 1 932 108 108 THR HG2 H 1.238 0.001 1 933 108 108 THR CA C 62.078 0.027 1 934 108 108 THR CB C 70.692 0.029 1 935 108 108 THR CG2 C 22.043 0.013 1 936 109 109 ALA H H 9.023 0.000 1 937 109 109 ALA HA H 4.142 0.004 1 938 109 109 ALA HB H 1.538 0.003 1 939 109 109 ALA CA C 56.112 0.010 1 940 109 109 ALA CB C 18.161 0.000 1 941 110 110 LEU H H 8.186 0.000 1 942 110 110 LEU HA H 4.214 0.003 1 943 110 110 LEU HB2 H 1.651 0.002 1 944 110 110 LEU HB3 H 1.376 0.007 1 945 110 110 LEU HG H 1.336 0.001 1 946 110 110 LEU HD1 H 0.607 0.002 2 947 110 110 LEU HD2 H 0.836 0.004 2 948 110 110 LEU CA C 58.030 0.018 1 949 110 110 LEU CB C 41.126 0.016 1 950 110 110 LEU CG C 27.731 0.003 1 951 110 110 LEU CD1 C 25.784 0.049 1 952 110 110 LEU CD2 C 22.447 0.012 1 953 111 111 THR H H 8.100 0.000 1 954 111 111 THR HA H 4.072 0.004 1 955 111 111 THR HB H 3.809 0.009 1 956 111 111 THR HG2 H 0.916 0.007 1 957 111 111 THR CA C 66.640 0.073 1 958 111 111 THR CB C 67.838 0.028 1 959 111 111 THR CG2 C 22.462 0.000 1 960 112 112 ALA H H 7.431 0.000 1 961 112 112 ALA HA H 3.830 0.002 1 962 112 112 ALA HB H 1.395 0.000 1 963 112 112 ALA CA C 56.145 0.009 1 964 112 112 ALA CB C 17.510 0.000 1 965 113 113 GLU H H 7.959 0.000 1 966 113 113 GLU HA H 4.080 0.006 1 967 113 113 GLU HB2 H 2.248 0.004 2 968 113 113 GLU HB3 H 2.248 0.004 2 969 113 113 GLU HG2 H 2.471 0.001 1 970 113 113 GLU HG3 H 2.371 0.004 1 971 113 113 GLU CA C 59.571 0.023 1 972 113 113 GLU CB C 29.823 0.000 1 973 113 113 GLU CG C 36.781 0.047 1 974 114 114 LEU H H 8.502 0.001 1 975 114 114 LEU HA H 4.059 0.003 1 976 114 114 LEU HB2 H 1.791 0.004 1 977 114 114 LEU HB3 H 1.413 0.002 1 978 114 114 LEU HG H 1.816 0.004 1 979 114 114 LEU HD1 H 0.859 0.001 2 980 114 114 LEU HD2 H 0.909 0.004 2 981 114 114 LEU CA C 58.025 0.054 1 982 114 114 LEU CB C 41.384 0.000 1 983 114 114 LEU CG C 27.548 0.000 1 984 114 114 LEU CD1 C 25.912 0.014 1 985 114 114 LEU CD2 C 22.958 0.000 1 986 115 115 ALA H H 8.825 0.003 1 987 115 115 ALA HA H 4.081 0.000 1 988 115 115 ALA HB H 1.524 0.007 1 989 115 115 ALA CA C 56.410 0.029 1 990 115 115 ALA CB C 18.856 0.000 1 991 116 116 LYS H H 7.623 0.000 1 992 116 116 LYS HA H 4.341 0.002 1 993 116 116 LYS HB2 H 2.019 0.001 1 994 116 116 LYS HB3 H 1.960 0.002 1 995 116 116 LYS HG2 H 1.637 0.001 1 996 116 116 LYS HG3 H 1.527 0.008 1 997 116 116 LYS HD2 H 1.775 0.000 2 998 116 116 LYS HD3 H 1.775 0.000 2 999 116 116 LYS HE2 H 3.027 0.000 2 1000 116 116 LYS HE3 H 3.027 0.000 2 1001 116 116 LYS CA C 59.528 0.007 1 1002 116 116 LYS CB C 32.562 0.065 1 1003 116 116 LYS CG C 24.934 0.053 1 1004 117 117 LYS H H 8.064 0.000 1 1005 117 117 LYS HA H 4.093 0.007 1 1006 117 117 LYS HB2 H 2.026 0.001 2 1007 117 117 LYS HB3 H 2.026 0.001 2 1008 117 117 LYS HG2 H 1.536 0.001 1 1009 117 117 LYS HG3 H 1.427 0.000 1 1010 117 117 LYS HD2 H 1.739 0.000 2 1011 117 117 LYS HD3 H 1.739 0.000 2 1012 117 117 LYS HE2 H 3.032 0.000 2 1013 117 117 LYS HE3 H 3.032 0.000 2 1014 117 117 LYS CA C 59.476 0.000 1 1015 117 117 LYS CB C 32.736 0.019 1 1016 118 118 ASN H H 7.952 0.000 1 1017 118 118 ASN HA H 4.885 0.001 1 1018 118 118 ASN HB2 H 3.310 0.003 1 1019 118 118 ASN HB3 H 3.035 0.003 1 1020 118 118 ASN HD22 H 7.525 0.001 1 1021 118 118 ASN CA C 53.574 0.004 1 1022 118 118 ASN CB C 39.801 0.036 1 1023 119 119 GLY H H 7.761 0.000 1 1024 119 119 GLY HA2 H 4.054 0.000 1 1025 119 119 GLY HA3 H 3.769 0.005 1 1026 119 119 GLY CA C 46.203 0.020 1 1027 120 120 TYR H H 8.246 0.000 1 1028 120 120 TYR HA H 4.813 0.003 1 1029 120 120 TYR HB2 H 3.278 0.005 1 1030 120 120 TYR HB3 H 2.551 0.003 1 1031 120 120 TYR HD1 H 7.202 0.001 3 1032 120 120 TYR HD2 H 7.202 0.001 3 1033 120 120 TYR HE1 H 6.949 0.004 3 1034 120 120 TYR HE2 H 6.949 0.004 3 1035 120 120 TYR CA C 57.818 0.016 1 1036 120 120 TYR CB C 40.701 0.020 1 1037 120 120 TYR CD1 C 133.206 0.016 1 1038 120 120 TYR CE1 C 117.901 0.000 1 1039 121 121 GLU H H 7.984 0.000 1 1040 121 121 GLU HA H 4.141 0.001 1 1041 121 121 GLU HB2 H 1.974 0.003 1 1042 121 121 GLU HB3 H 1.788 0.002 1 1043 121 121 GLU HG2 H 2.455 0.008 1 1044 121 121 GLU HG3 H 2.402 0.001 1 1045 121 121 GLU CA C 57.223 0.014 1 1046 121 121 GLU CB C 30.552 0.004 1 1047 121 121 GLU CG C 36.916 0.041 1 1048 122 122 GLU H H 8.252 0.007 1 1049 122 122 GLU HA H 4.383 0.002 1 1050 122 122 GLU HB2 H 2.184 0.002 1 1051 122 122 GLU HB3 H 1.941 0.003 1 1052 122 122 GLU HG2 H 2.629 0.002 1 1053 122 122 GLU HG3 H 2.274 0.002 1 1054 122 122 GLU CA C 55.488 0.017 1 1055 122 122 GLU CB C 31.831 0.059 1 1056 122 122 GLU CG C 36.725 0.026 1 1057 123 123 PRO HA H 4.736 0.004 1 1058 123 123 PRO HB2 H 2.200 0.003 1 1059 123 123 PRO HB3 H 1.921 0.002 1 1060 123 123 PRO HG2 H 1.925 0.002 1 1061 123 123 PRO HG3 H 1.539 0.008 1 1062 123 123 PRO HD2 H 3.510 0.003 1 1063 123 123 PRO HD3 H 4.038 0.003 1 1064 123 123 PRO CB C 31.276 0.070 1 1065 123 123 PRO CG C 26.265 0.036 1 1066 123 123 PRO CD C 49.791 0.013 1 1067 124 124 LEU H H 8.782 0.000 1 1068 124 124 LEU HA H 3.992 0.005 1 1069 124 124 LEU HB2 H 1.392 0.004 1 1070 124 124 LEU HB3 H 1.945 0.002 1 1071 124 124 LEU HG H 1.694 0.002 1 1072 124 124 LEU HD1 H 0.520 0.001 2 1073 124 124 LEU HD2 H 0.906 0.004 2 1074 124 124 LEU CA C 58.045 0.000 1 1075 124 124 LEU CB C 44.224 0.027 1 1076 124 124 LEU CG C 27.354 0.000 1 1077 124 124 LEU CD1 C 25.372 0.006 1 1078 124 124 LEU CD2 C 22.997 0.050 1 1079 125 125 GLY H H 7.380 0.000 1 1080 125 125 GLY HA2 H 3.729 0.001 1 1081 125 125 GLY HA3 H 3.381 0.001 1 1082 125 125 GLY CA C 47.343 0.004 1 1083 126 126 ASP H H 9.730 0.000 1 1084 126 126 ASP HA H 4.453 0.002 1 1085 126 126 ASP HB2 H 2.902 0.005 1 1086 126 126 ASP HB3 H 2.665 0.005 1 1087 126 126 ASP CA C 54.623 0.020 1 1088 126 126 ASP CB C 40.482 0.021 1 1089 127 127 LEU H H 8.495 0.000 1 1090 127 127 LEU HA H 4.394 0.005 1 1091 127 127 LEU HB2 H 1.423 0.001 2 1092 127 127 LEU HB3 H 1.423 0.001 2 1093 127 127 LEU HG H 1.251 0.004 1 1094 127 127 LEU HD1 H 0.833 0.000 2 1095 127 127 LEU HD2 H 0.853 0.000 2 1096 127 127 LEU CA C 54.980 0.035 1 1097 127 127 LEU CB C 41.331 0.000 1 1098 127 127 LEU CD1 C 26.064 0.018 1 1099 127 127 LEU CD2 C 22.491 0.008 1 1100 128 128 GLN H H 7.918 0.000 1 1101 128 128 GLN HA H 4.523 0.002 1 1102 128 128 GLN HB2 H 1.995 0.007 1 1103 128 128 GLN HB3 H 2.513 0.007 1 1104 128 128 GLN HG2 H 2.513 0.003 1 1105 128 128 GLN HG3 H 2.471 0.000 1 1106 128 128 GLN HE21 H 6.927 0.000 1 1107 128 128 GLN HE22 H 7.403 0.007 1 1108 128 128 GLN CA C 54.631 0.023 1 1109 128 128 GLN CB C 29.933 0.007 1 1110 128 128 GLN CG C 34.650 0.050 1 1111 129 129 THR H H 8.406 0.000 1 1112 129 129 THR HA H 4.411 0.005 1 1113 129 129 THR HB H 3.952 0.001 1 1114 129 129 THR HG2 H 1.594 0.000 1 1115 129 129 THR CA C 68.993 0.000 1 1116 129 129 THR CB C 67.810 0.004 1 1117 129 129 THR CG2 C 23.039 0.012 1 1118 130 130 VAL H H 7.544 0.000 1 1119 130 130 VAL HA H 5.127 0.001 1 1120 130 130 VAL HB H 2.019 0.001 1 1121 130 130 VAL HG1 H 1.142 0.002 2 1122 130 130 VAL HG2 H 0.944 0.002 2 1123 130 130 VAL CA C 62.323 0.029 1 1124 130 130 VAL CB C 34.776 0.000 1 1125 130 130 VAL CG1 C 21.952 0.012 1 1126 130 130 VAL CG2 C 21.968 0.000 1 1127 131 131 THR H H 8.658 0.004 1 1128 131 131 THR HA H 4.699 0.001 1 1129 131 131 THR HB H 4.275 0.001 1 1130 131 131 THR HG2 H 1.253 0.001 1 1131 131 131 THR CB C 71.610 0.006 1 1132 131 131 THR CG2 C 22.497 0.022 1 1133 132 132 ASN H H 8.973 0.003 1 1134 132 132 ASN HA H 5.386 0.003 1 1135 132 132 ASN HB2 H 2.734 0.003 1 1136 132 132 ASN HB3 H 2.678 0.001 1 1137 132 132 ASN HD21 H 7.511 0.011 1 1138 132 132 ASN CA C 53.824 0.038 1 1139 132 132 ASN CB C 41.101 0.059 1 1140 133 133 LEU H H 9.203 0.000 1 1141 133 133 LEU HA H 4.505 0.003 1 1142 133 133 LEU HB2 H 1.423 0.001 1 1143 133 133 LEU HB3 H 0.868 0.002 1 1144 133 133 LEU HG H 1.357 0.000 1 1145 133 133 LEU HD1 H 0.609 0.003 2 1146 133 133 LEU HD2 H 0.603 0.000 2 1147 133 133 LEU CA C 53.926 0.000 1 1148 133 133 LEU CB C 45.807 0.034 1 1149 133 133 LEU CG C 27.087 0.023 1 1150 133 133 LEU CD1 C 26.017 0.011 1 1151 133 133 LEU CD2 C 23.275 0.000 1 1152 134 134 LYS H H 8.014 0.000 1 1153 134 134 LYS HA H 4.791 0.005 1 1154 134 134 LYS HB2 H 1.673 0.005 1 1155 134 134 LYS HB3 H 1.495 0.005 1 1156 134 134 LYS HG2 H 1.267 0.008 1 1157 134 134 LYS HG3 H 1.144 0.003 1 1158 134 134 LYS HD2 H 1.649 0.004 2 1159 134 134 LYS HD3 H 1.649 0.004 2 1160 134 134 LYS HE2 H 2.978 0.009 2 1161 134 134 LYS HE3 H 2.978 0.009 2 1162 134 134 LYS CA C 55.768 0.062 1 1163 134 134 LYS CB C 35.159 0.025 1 1164 134 134 LYS CG C 25.025 0.035 1 1165 134 134 LYS CD C 29.744 0.000 1 1166 135 135 PHE H H 8.700 0.000 1 1167 135 135 PHE HA H 4.815 0.003 1 1168 135 135 PHE HB2 H 3.059 0.004 1 1169 135 135 PHE HB3 H 2.800 0.003 1 1170 135 135 PHE HD1 H 7.015 0.002 3 1171 135 135 PHE HD2 H 7.015 0.002 3 1172 135 135 PHE HE1 H 6.960 0.001 3 1173 135 135 PHE HE2 H 6.960 0.001 3 1174 135 135 PHE HZ H 6.552 0.001 1 1175 135 135 PHE CA C 55.734 0.012 1 1176 135 135 PHE CB C 41.083 0.017 1 1177 135 135 PHE CD2 C 132.524 0.043 1 1178 135 135 PHE CE2 C 130.687 0.015 1 1179 135 135 PHE CZ C 128.072 0.003 1 1180 136 136 GLY H H 8.844 0.000 1 1181 136 136 GLY HA2 H 4.075 0.000 1 1182 136 136 GLY HA3 H 3.567 0.002 1 1183 136 136 GLY CA C 47.889 0.018 1 1184 137 137 ASN HA H 4.710 0.007 1 1185 137 137 ASN HB2 H 3.068 0.007 1 1186 137 137 ASN HB3 H 2.984 0.004 1 1187 137 137 ASN CB C 38.567 0.094 1 1188 138 138 MET H H 8.281 0.000 1 1189 138 138 MET HA H 5.112 0.002 1 1190 138 138 MET HB2 H 2.332 0.006 1 1191 138 138 MET HB3 H 2.230 0.004 1 1192 138 138 MET HG2 H 2.571 0.004 2 1193 138 138 MET HG3 H 2.571 0.004 2 1194 138 138 MET HE H 2.131 0.001 1 1195 138 138 MET CA C 55.276 0.035 1 1196 138 138 MET CB C 34.375 0.028 1 1197 138 138 MET CG C 32.486 0.000 1 1198 138 138 MET CE C 17.069 0.004 1 1199 139 139 LYS H H 7.912 0.011 1 1200 139 139 LYS HA H 4.757 0.010 1 1201 139 139 LYS HB2 H 1.950 0.001 1 1202 139 139 LYS HB3 H 1.522 0.006 1 1203 139 139 LYS HG2 H 1.469 0.000 1 1204 139 139 LYS HG3 H 1.331 0.001 1 1205 139 139 LYS HD2 H 1.674 0.007 2 1206 139 139 LYS HD3 H 1.674 0.007 2 1207 139 139 LYS HE2 H 2.958 0.000 2 1208 139 139 LYS HE3 H 2.958 0.000 2 1209 139 139 LYS CB C 35.153 0.070 1 1210 139 139 LYS CG C 25.935 0.026 1 1211 139 139 LYS CD C 29.668 0.000 1 1212 140 140 VAL H H 8.641 0.008 1 1213 140 140 VAL HA H 4.673 0.001 1 1214 140 140 VAL HB H 1.919 0.007 1 1215 140 140 VAL HG1 H 0.824 0.001 2 1216 140 140 VAL HG2 H 0.858 0.000 2 1217 140 140 VAL CB C 36.675 0.012 1 1218 140 140 VAL CG1 C 22.287 0.031 1 1219 140 140 VAL CG2 C 21.908 0.015 1 1220 141 141 GLU H H 9.505 0.000 1 1221 141 141 GLU HA H 5.797 0.002 1 1222 141 141 GLU HB2 H 2.460 0.003 1 1223 141 141 GLU HB3 H 2.353 0.000 1 1224 141 141 GLU HG2 H 2.423 0.002 1 1225 141 141 GLU HG3 H 2.176 0.001 1 1226 141 141 GLU CA C 54.443 0.042 1 1227 141 141 GLU CB C 34.480 0.017 1 1228 141 141 GLU CG C 38.718 0.017 1 1229 142 142 THR H H 9.574 0.000 1 1230 142 142 THR HA H 5.456 0.009 1 1231 142 142 THR HB H 4.412 0.001 1 1232 142 142 THR HG2 H 1.100 0.003 1 1233 142 142 THR CA C 60.767 0.012 1 1234 142 142 THR CB C 69.189 0.019 1 1235 142 142 THR CG2 C 21.520 0.023 1 1236 143 143 PHE H H 8.716 0.000 1 1237 143 143 PHE HA H 6.015 0.009 1 1238 143 143 PHE HB2 H 3.395 0.006 1 1239 143 143 PHE HB3 H 2.849 0.006 1 1240 143 143 PHE HD1 H 7.187 0.003 3 1241 143 143 PHE HD2 H 7.187 0.003 3 1242 143 143 PHE HE1 H 6.956 0.003 3 1243 143 143 PHE HE2 H 6.956 0.003 3 1244 143 143 PHE CA C 54.928 0.012 1 1245 143 143 PHE CB C 43.210 0.015 1 1246 143 143 PHE CD2 C 131.252 0.045 1 1247 143 143 PHE CE2 C 131.029 0.000 1 1248 144 144 TYR H H 8.822 0.000 1 1249 144 144 TYR HA H 5.259 0.003 1 1250 144 144 TYR HB2 H 3.058 0.011 1 1251 144 144 TYR HB3 H 2.913 0.004 1 1252 144 144 TYR HD1 H 7.177 0.004 3 1253 144 144 TYR HD2 H 7.177 0.004 3 1254 144 144 TYR HE1 H 6.631 0.001 3 1255 144 144 TYR HE2 H 6.631 0.001 3 1256 144 144 TYR CA C 53.578 0.071 1 1257 144 144 TYR CB C 38.782 0.063 1 1258 144 144 TYR CD1 C 133.430 0.016 1 1259 144 144 TYR CE1 C 118.165 0.000 1 1260 145 145 PRO HA H 3.721 0.001 1 1261 145 145 PRO HB2 H 1.536 0.004 1 1262 145 145 PRO HB3 H 2.337 0.004 1 1263 145 145 PRO HG2 H 1.695 0.006 1 1264 145 145 PRO HG3 H 1.518 0.000 1 1265 145 145 PRO HD2 H 4.355 0.010 1 1266 145 145 PRO HD3 H 4.034 0.009 1 1267 145 145 PRO CA C 62.689 0.008 1 1268 145 145 PRO CB C 32.733 0.029 1 1269 145 145 PRO CG C 25.926 0.000 1 1270 145 145 PRO CD C 49.735 0.065 1 1271 146 146 GLY HA2 H 4.428 0.001 1 1272 146 146 GLY HA3 H 2.811 0.001 1 1273 146 146 GLY CA C 43.650 0.012 1 1274 147 147 LYS H H 7.888 0.004 1 1275 147 147 LYS HA H 4.046 0.002 1 1276 147 147 LYS HB2 H 1.249 0.005 2 1277 147 147 LYS HB3 H 1.249 0.005 2 1278 147 147 LYS HG2 H 1.410 0.007 1 1279 147 147 LYS HG3 H 1.244 0.002 1 1280 147 147 LYS HD2 H 0.912 0.002 1 1281 147 147 LYS HD3 H 0.279 0.003 1 1282 147 147 LYS HE2 H 2.717 0.001 2 1283 147 147 LYS HE3 H 2.717 0.001 2 1284 147 147 LYS CA C 56.338 0.004 1 1285 147 147 LYS CB C 34.464 0.031 1 1286 147 147 LYS CG C 24.921 0.072 1 1287 147 147 LYS CD C 29.109 0.012 1 1288 147 147 LYS CE C 42.103 0.009 1 1289 148 148 GLY H H 7.902 0.000 1 1290 148 148 GLY HA2 H 2.857 0.003 1 1291 148 148 GLY HA3 H 3.577 0.003 1 1292 148 148 GLY CA C 47.784 0.020 1 1293 149 149 HIS H H 6.713 0.000 1 1294 149 149 HIS HA H 3.054 0.004 1 1295 149 149 HIS HB2 H 2.687 0.000 1 1296 149 149 HIS HB3 H 2.656 0.010 1 1297 149 149 HIS HD2 H 5.354 0.007 1 1298 149 149 HIS HE1 H 8.578 0.000 1 1299 149 149 HIS CA C 59.464 0.018 1 1300 149 149 HIS CB C 27.613 0.022 1 1301 149 149 HIS CD2 C 127.641 0.025 1 1302 149 149 HIS CE1 C 142.906 0.000 1 1303 150 150 THR H H 7.394 0.000 1 1304 150 150 THR HA H 4.663 0.008 1 1305 150 150 THR HB H 4.365 0.001 1 1306 150 150 THR HG2 H 0.413 0.000 1 1307 150 150 THR CB C 73.401 0.012 1 1308 150 150 THR CG2 C 25.189 0.004 1 1309 151 151 GLU H H 9.758 0.000 1 1310 151 151 GLU HA H 3.529 0.003 1 1311 151 151 GLU HB2 H 2.218 0.000 1 1312 151 151 GLU HB3 H 1.839 0.002 1 1313 151 151 GLU HG2 H 2.179 0.001 1 1314 151 151 GLU HG3 H 1.841 0.001 1 1315 151 151 GLU CA C 58.556 0.013 1 1316 151 151 GLU CB C 30.848 0.043 1 1317 151 151 GLU CG C 36.426 0.018 1 1318 152 152 ASP H H 9.582 0.000 1 1319 152 152 ASP HA H 4.467 0.002 1 1320 152 152 ASP HB2 H 2.846 0.007 1 1321 152 152 ASP HB3 H 1.944 0.003 1 1322 152 152 ASP CA C 53.927 0.007 1 1323 152 152 ASP CB C 42.095 0.009 1 1324 153 153 ASN H H 6.489 0.000 1 1325 153 153 ASN HA H 4.685 0.001 1 1326 153 153 ASN HB2 H 3.036 0.007 1 1327 153 153 ASN HB3 H 2.496 0.002 1 1328 153 153 ASN CB C 39.479 0.054 1 1329 154 154 ILE H H 8.274 0.000 1 1330 154 154 ILE HA H 5.409 0.002 1 1331 154 154 ILE HB H 2.096 0.001 1 1332 154 154 ILE HG12 H 1.420 0.005 1 1333 154 154 ILE HG13 H 1.225 0.000 1 1334 154 154 ILE HG2 H 1.298 0.004 1 1335 154 154 ILE HD1 H 0.832 0.004 1 1336 154 154 ILE CA C 60.070 0.016 1 1337 154 154 ILE CB C 42.288 0.017 1 1338 154 154 ILE CG1 C 26.499 0.000 1 1339 154 154 ILE CG2 C 19.108 0.046 1 1340 154 154 ILE CD1 C 14.091 0.002 1 1341 155 155 VAL H H 9.170 0.000 1 1342 155 155 VAL HA H 5.109 0.001 1 1343 155 155 VAL HB H 2.528 0.001 1 1344 155 155 VAL HG1 H 1.085 0.002 2 1345 155 155 VAL HG2 H 1.343 0.005 2 1346 155 155 VAL CA C 59.161 0.018 1 1347 155 155 VAL CB C 33.993 0.005 1 1348 155 155 VAL CG1 C 22.848 0.015 1 1349 155 155 VAL CG2 C 20.836 0.014 1 1350 156 156 VAL H H 7.945 0.000 1 1351 156 156 VAL HA H 5.128 0.008 1 1352 156 156 VAL HB H 1.910 0.007 1 1353 156 156 VAL HG1 H 0.923 0.010 2 1354 156 156 VAL CA C 61.281 0.142 1 1355 156 156 VAL CB C 35.034 0.067 1 1356 156 156 VAL CG1 C 22.207 0.002 1 1357 157 157 TRP H H 10.210 0.002 1 1358 157 157 TRP HA H 5.538 0.004 1 1359 157 157 TRP HB2 H 3.082 0.004 1 1360 157 157 TRP HB3 H 2.499 0.005 1 1361 157 157 TRP HD1 H 6.946 0.004 1 1362 157 157 TRP HE1 H 10.368 0.016 1 1363 157 157 TRP HE3 H 6.911 0.003 1 1364 157 157 TRP HZ2 H 7.618 0.002 1 1365 157 157 TRP HZ3 H 6.511 0.002 1 1366 157 157 TRP HH2 H 7.206 0.008 1 1367 157 157 TRP CA C 54.631 0.001 1 1368 157 157 TRP CB C 34.499 0.015 1 1369 157 157 TRP CD1 C 127.351 0.024 1 1370 157 157 TRP CE3 C 121.406 0.049 1 1371 157 157 TRP CZ2 C 114.476 0.000 1 1372 157 157 TRP CZ3 C 119.107 0.003 1 1373 157 157 TRP CH2 C 123.674 0.024 1 1374 158 158 LEU H H 7.972 0.000 1 1375 158 158 LEU HA H 5.175 0.008 1 1376 158 158 LEU HB2 H 1.856 0.000 1 1377 158 158 LEU HB3 H 1.805 0.000 1 1378 158 158 LEU HG H 1.670 0.004 1 1379 158 158 LEU HD1 H 0.836 0.004 2 1380 158 158 LEU HD2 H 0.969 0.005 2 1381 158 158 LEU CA C 50.707 0.005 1 1382 158 158 LEU CB C 41.517 0.031 1 1383 158 158 LEU CG C 27.908 0.000 1 1384 158 158 LEU CD1 C 26.456 0.063 1 1385 158 158 LEU CD2 C 25.574 0.000 1 1386 159 159 PRO HA H 3.677 0.001 1 1387 159 159 PRO HB2 H 2.621 0.004 1 1388 159 159 PRO HB3 H 2.065 0.005 1 1389 159 159 PRO HG2 H 2.203 0.004 1 1390 159 159 PRO HG3 H 1.816 0.002 1 1391 159 159 PRO HD2 H 4.027 0.001 1 1392 159 159 PRO HD3 H 3.565 0.002 1 1393 159 159 PRO CA C 64.344 0.011 1 1394 159 159 PRO CB C 32.898 0.027 1 1395 159 159 PRO CG C 27.433 0.031 1 1396 159 159 PRO CD C 51.587 0.022 1 1397 160 160 GLN H H 8.800 0.000 1 1398 160 160 GLN HA H 3.935 0.004 1 1399 160 160 GLN HB2 H 1.506 0.003 1 1400 160 160 GLN HB3 H 1.439 0.007 1 1401 160 160 GLN HG2 H 2.409 0.003 1 1402 160 160 GLN HG3 H 2.026 0.002 1 1403 160 160 GLN HE21 H 7.357 0.000 1 1404 160 160 GLN HE22 H 7.792 0.004 1 1405 160 160 GLN CA C 57.495 0.022 1 1406 160 160 GLN CB C 28.617 0.047 1 1407 160 160 GLN CG C 34.847 0.048 1 1408 161 161 TYR H H 6.788 0.000 1 1409 161 161 TYR HA H 4.698 0.004 1 1410 161 161 TYR HB2 H 2.033 0.002 1 1411 161 161 TYR HB3 H 3.281 0.001 1 1412 161 161 TYR HD1 H 7.014 0.001 3 1413 161 161 TYR HD2 H 7.014 0.001 3 1414 161 161 TYR HE1 H 6.841 0.001 3 1415 161 161 TYR HE2 H 6.841 0.001 3 1416 161 161 TYR CB C 42.442 0.035 1 1417 161 161 TYR CD1 C 133.124 0.019 1 1418 161 161 TYR CE1 C 119.066 0.000 1 1419 162 162 ASN H H 7.515 0.000 1 1420 162 162 ASN HA H 3.369 0.002 1 1421 162 162 ASN HB2 H 3.038 0.002 1 1422 162 162 ASN HB3 H 3.386 0.006 1 1423 162 162 ASN HD21 H 6.800 0.000 1 1424 162 162 ASN HD22 H 7.309 0.000 1 1425 162 162 ASN CA C 55.070 0.001 1 1426 162 162 ASN CB C 36.210 0.006 1 1427 163 163 ILE H H 6.222 0.000 1 1428 163 163 ILE HA H 4.525 0.002 1 1429 163 163 ILE HB H 1.366 0.002 1 1430 163 163 ILE HG12 H 0.864 0.007 1 1431 163 163 ILE HG13 H 1.795 0.007 1 1432 163 163 ILE HG2 H 0.621 0.003 1 1433 163 163 ILE HD1 H 0.670 0.005 1 1434 163 163 ILE CA C 60.702 0.006 1 1435 163 163 ILE CB C 41.734 0.016 1 1436 163 163 ILE CG1 C 27.797 0.027 1 1437 163 163 ILE CG2 C 16.064 0.015 1 1438 163 163 ILE CD1 C 14.433 0.009 1 1439 164 164 LEU H H 8.891 0.000 1 1440 164 164 LEU HA H 5.318 0.004 1 1441 164 164 LEU HB2 H 1.632 0.004 1 1442 164 164 LEU HB3 H 2.291 0.004 1 1443 164 164 LEU HG H 1.395 0.005 1 1444 164 164 LEU HD1 H 1.000 0.003 2 1445 164 164 LEU HD2 H 0.948 0.003 2 1446 164 164 LEU CA C 52.946 0.026 1 1447 164 164 LEU CB C 46.438 0.011 1 1448 164 164 LEU CG C 27.727 0.022 1 1449 164 164 LEU CD1 C 27.974 0.016 1 1450 164 164 LEU CD2 C 24.184 0.127 1 1451 165 165 VAL H H 10.410 0.000 1 1452 165 165 VAL HA H 4.307 0.004 1 1453 165 165 VAL HB H 2.528 0.002 1 1454 165 165 VAL HG1 H 0.889 0.003 2 1455 165 165 VAL HG2 H 0.986 0.004 2 1456 165 165 VAL CA C 62.304 0.063 1 1457 165 165 VAL CB C 30.070 0.049 1 1458 165 165 VAL CG1 C 22.950 0.000 1 1459 165 165 VAL CG2 C 22.165 0.012 1 1460 166 166 GLY H H 8.498 0.000 1 1461 166 166 GLY HA2 H 3.988 0.000 1 1462 166 166 GLY HA3 H 3.266 0.001 1 1463 166 166 GLY CA C 46.043 0.015 1 1464 167 167 GLY H H 7.850 0.000 1 1465 167 167 GLY HA2 H 4.364 0.006 1 1466 167 167 GLY HA3 H 3.785 0.003 1 1467 167 167 GLY CA C 45.572 0.062 1 1468 168 168 CYS H H 8.294 0.000 1 1469 168 168 CYS HA H 4.390 0.002 1 1470 168 168 CYS HB2 H 1.860 0.002 1 1471 168 168 CYS HB3 H 2.482 0.002 1 1472 168 168 CYS CA C 62.028 0.042 1 1473 168 168 CYS CB C 27.570 0.020 1 1474 169 169 LEU H H 6.691 0.000 1 1475 169 169 LEU HA H 3.938 0.001 1 1476 169 169 LEU HB2 H 1.824 0.002 1 1477 169 169 LEU HB3 H 1.417 0.010 1 1478 169 169 LEU HG H 1.924 0.004 1 1479 169 169 LEU HD1 H 0.662 0.000 2 1480 169 169 LEU HD2 H 0.704 0.004 2 1481 169 169 LEU CA C 56.617 0.035 1 1482 169 169 LEU CB C 44.233 0.045 1 1483 169 169 LEU CG C 26.324 0.000 1 1484 169 169 LEU CD1 C 26.784 0.000 1 1485 169 169 LEU CD2 C 24.004 0.058 1 1486 170 170 VAL H H 7.590 0.000 1 1487 170 170 VAL HA H 4.458 0.005 1 1488 170 170 VAL HB H 1.858 0.005 1 1489 170 170 VAL HG1 H 0.909 0.004 2 1490 170 170 VAL HG2 H 0.831 0.004 2 1491 170 170 VAL CA C 60.979 0.060 1 1492 170 170 VAL CB C 34.100 0.000 1 1493 170 170 VAL CG1 C 23.427 0.000 1 1494 170 170 VAL CG2 C 22.357 0.004 1 1495 171 171 LYS H H 8.497 0.000 1 1496 172 172 SER H H 8.291 0.000 1 1497 172 172 SER HA H 4.545 0.000 1 1498 172 172 SER HB2 H 4.579 0.005 1 1499 172 172 SER HB3 H 4.214 0.002 1 1500 172 172 SER CA C 58.000 0.000 1 1501 172 172 SER CB C 64.511 0.022 1 1502 173 173 THR H H 8.340 0.000 1 1503 173 173 THR HA H 3.161 0.003 1 1504 173 173 THR HB H 4.084 0.002 1 1505 173 173 THR HG2 H 1.091 0.001 1 1506 173 173 THR CA C 65.228 0.001 1 1507 173 173 THR CB C 68.382 0.016 1 1508 173 173 THR CG2 C 22.793 0.001 1 1509 174 174 SER H H 7.940 0.000 1 1510 174 174 SER HA H 4.307 0.001 1 1511 174 174 SER HB2 H 4.034 0.006 1 1512 174 174 SER HB3 H 3.930 0.001 1 1513 174 174 SER CA C 59.126 0.050 1 1514 174 174 SER CB C 63.675 0.096 1 1515 175 175 ALA H H 7.733 0.000 1 1516 175 175 ALA HA H 4.521 0.002 1 1517 175 175 ALA HB H 1.768 0.000 1 1518 175 175 ALA CA C 52.975 0.035 1 1519 175 175 ALA CB C 19.955 0.000 1 1520 176 176 LYS H H 8.903 0.000 1 1521 176 176 LYS HA H 4.581 0.002 1 1522 176 176 LYS HB2 H 2.087 0.006 1 1523 176 176 LYS HB3 H 1.818 0.007 1 1524 176 176 LYS HG2 H 1.587 0.002 1 1525 176 176 LYS HG3 H 1.541 0.003 1 1526 176 176 LYS HD2 H 1.763 0.002 2 1527 176 176 LYS HD3 H 1.763 0.002 2 1528 176 176 LYS HE2 H 3.100 0.000 2 1529 176 176 LYS HE3 H 3.100 0.000 2 1530 176 176 LYS CA C 55.233 0.000 1 1531 176 176 LYS CB C 33.382 0.065 1 1532 176 176 LYS CG C 24.858 0.036 1 1533 176 176 LYS CD C 29.003 0.000 1 1534 177 177 ASP H H 7.858 0.000 1 1535 177 177 ASP HA H 4.684 0.001 1 1536 177 177 ASP HB2 H 3.124 0.002 1 1537 177 177 ASP HB3 H 2.835 0.001 1 1538 177 177 ASP CB C 43.202 0.025 1 1539 178 178 LEU H H 8.430 0.000 1 1540 178 178 LEU HA H 3.985 0.004 1 1541 178 178 LEU HB2 H 1.688 0.006 1 1542 178 178 LEU HB3 H 1.594 0.005 1 1543 178 178 LEU HG H 1.485 0.003 1 1544 178 178 LEU HD1 H 0.697 0.004 2 1545 178 178 LEU HD2 H 0.052 0.002 2 1546 178 178 LEU CA C 56.328 0.041 1 1547 178 178 LEU CB C 42.563 0.025 1 1548 178 178 LEU CG C 26.749 0.089 1 1549 178 178 LEU CD1 C 25.863 0.008 1 1550 178 178 LEU CD2 C 21.747 0.003 1 1551 179 179 GLY H H 8.880 0.000 1 1552 179 179 GLY HA2 H 4.196 0.000 1 1553 179 179 GLY HA3 H 3.798 0.000 1 1554 179 179 GLY CA C 45.711 0.022 1 1555 180 180 ASN HA H 4.772 0.004 1 1556 180 180 ASN HB2 H 3.120 0.003 1 1557 180 180 ASN HB3 H 2.892 0.006 1 1558 180 180 ASN HD21 H 7.005 0.000 1 1559 180 180 ASN HD22 H 7.568 0.005 1 1560 180 180 ASN CA C 54.360 0.108 1 1561 180 180 ASN CB C 38.302 0.062 1 1562 181 181 VAL H H 8.776 0.000 1 1563 181 181 VAL HA H 4.706 0.002 1 1564 181 181 VAL HB H 2.682 0.002 1 1565 181 181 VAL HG1 H 1.015 0.012 2 1566 181 181 VAL HG2 H 0.977 0.000 2 1567 181 181 VAL CB C 31.764 0.009 1 1568 181 181 VAL CG1 C 22.384 0.024 1 1569 181 181 VAL CG2 C 18.340 0.008 1 1570 182 182 ALA H H 8.170 0.000 1 1571 182 182 ALA HA H 4.138 0.002 1 1572 182 182 ALA HB H 1.538 0.003 1 1573 182 182 ALA CA C 56.081 0.023 1 1574 182 182 ALA CB C 18.661 0.000 1 1575 183 183 ASP H H 7.837 0.000 1 1576 183 183 ASP HA H 4.941 0.003 1 1577 183 183 ASP HB2 H 3.119 0.003 1 1578 183 183 ASP HB3 H 2.690 0.002 1 1579 183 183 ASP CA C 53.039 0.017 1 1580 183 183 ASP CB C 42.226 0.023 1 1581 184 184 ALA H H 6.954 0.000 1 1582 184 184 ALA HA H 4.356 0.000 1 1583 184 184 ALA HB H 1.562 0.002 1 1584 184 184 ALA CA C 51.689 0.014 1 1585 184 184 ALA CB C 22.565 0.000 1 1586 185 185 TYR H H 8.883 0.000 1 1587 185 185 TYR HA H 4.599 0.006 1 1588 185 185 TYR HB2 H 3.062 0.002 1 1589 185 185 TYR HB3 H 2.446 0.005 1 1590 185 185 TYR HD1 H 6.890 0.003 3 1591 185 185 TYR HD2 H 6.890 0.003 3 1592 185 185 TYR HE1 H 6.821 0.001 3 1593 185 185 TYR HE2 H 6.821 0.001 3 1594 185 185 TYR CA C 57.120 0.047 1 1595 185 185 TYR CB C 38.673 0.034 1 1596 185 185 TYR CD1 C 133.292 0.037 1 1597 185 185 TYR CE1 C 118.471 0.000 1 1598 186 186 VAL H H 8.659 0.000 1 1599 186 186 VAL HA H 4.099 0.004 1 1600 186 186 VAL HB H 2.307 0.003 1 1601 186 186 VAL HG1 H 1.143 0.002 2 1602 186 186 VAL HG2 H 1.136 0.001 2 1603 186 186 VAL CA C 67.481 0.020 1 1604 186 186 VAL CB C 31.929 0.007 1 1605 186 186 VAL CG1 C 21.415 0.019 1 1606 186 186 VAL CG2 C 20.899 0.000 1 1607 187 187 ASN H H 8.861 0.000 1 1608 187 187 ASN HA H 4.780 0.002 1 1609 187 187 ASN HB2 H 2.983 0.002 1 1610 187 187 ASN HB3 H 2.983 0.002 1 1611 187 187 ASN HD21 H 7.089 0.000 1 1612 187 187 ASN HD22 H 7.713 0.000 1 1613 187 187 ASN CA C 55.924 0.000 1 1614 187 187 ASN CB C 38.271 0.022 1 1615 188 188 GLU H H 7.894 0.000 1 1616 188 188 GLU HA H 4.504 0.004 1 1617 188 188 GLU HB2 H 2.227 0.006 1 1618 188 188 GLU HB3 H 1.839 0.002 1 1619 188 188 GLU HG2 H 2.407 0.007 1 1620 188 188 GLU HG3 H 2.323 0.005 1 1621 188 188 GLU CA C 58.248 0.013 1 1622 188 188 GLU CB C 31.277 0.073 1 1623 188 188 GLU CG C 37.552 0.031 1 1624 189 189 TRP H H 7.922 0.000 1 1625 189 189 TRP HA H 4.717 0.006 1 1626 189 189 TRP HB2 H 3.633 0.003 1 1627 189 189 TRP HB3 H 3.482 0.007 1 1628 189 189 TRP HD1 H 7.457 0.002 1 1629 189 189 TRP HE1 H 11.104 0.000 1 1630 189 189 TRP HE3 H 7.223 0.006 1 1631 189 189 TRP HZ2 H 7.445 0.001 1 1632 189 189 TRP HZ3 H 7.026 0.003 1 1633 189 189 TRP HH2 H 7.551 0.004 1 1634 189 189 TRP CB C 31.079 0.029 1 1635 189 189 TRP CD1 C 125.155 0.014 1 1636 189 189 TRP CE3 C 121.131 0.000 1 1637 189 189 TRP CZ2 C 113.240 0.040 1 1638 189 189 TRP CZ3 C 121.567 0.033 1 1639 189 189 TRP CH2 C 124.635 0.007 1 1640 190 190 SER H H 8.582 0.000 1 1641 190 190 SER HA H 4.002 0.000 1 1642 190 190 SER HB2 H 3.911 0.000 2 1643 190 190 SER HB3 H 3.911 0.000 2 1644 190 190 SER CA C 62.411 0.000 1 1645 190 190 SER CB C 62.212 0.000 1 1646 191 191 THR H H 7.603 0.000 1 1647 191 191 THR HA H 4.016 0.009 1 1648 191 191 THR HB H 4.409 0.002 1 1649 191 191 THR HG2 H 1.338 0.001 1 1650 191 191 THR CA C 66.619 0.000 1 1651 191 191 THR CB C 68.763 0.013 1 1652 191 191 THR CG2 C 22.520 0.003 1 1653 192 192 SER H H 8.461 0.003 1 1654 192 192 SER HA H 4.230 0.009 1 1655 192 192 SER HB2 H 4.135 0.004 1 1656 192 192 SER HB3 H 3.182 0.003 1 1657 192 192 SER HG H 5.278 0.001 1 1658 192 192 SER CA C 62.522 0.020 1 1659 192 192 SER CB C 62.300 0.038 1 1660 193 193 ILE H H 8.164 0.000 1 1661 193 193 ILE HA H 3.731 0.003 1 1662 193 193 ILE HB H 2.370 0.011 1 1663 193 193 ILE HG12 H 1.553 0.011 1 1664 193 193 ILE HG13 H 1.753 0.010 1 1665 193 193 ILE HG2 H 0.996 0.001 1 1666 193 193 ILE HD1 H 1.054 0.000 1 1667 193 193 ILE CA C 64.669 0.004 1 1668 193 193 ILE CB C 36.122 0.038 1 1669 193 193 ILE CG1 C 29.285 0.022 1 1670 193 193 ILE CG2 C 18.183 0.011 1 1671 193 193 ILE CD1 C 11.830 0.009 1 1672 194 194 GLU H H 8.631 0.000 1 1673 194 194 GLU HA H 4.049 0.007 1 1674 194 194 GLU HB2 H 2.376 0.005 1 1675 194 194 GLU HB3 H 2.115 0.001 1 1676 194 194 GLU HG2 H 2.240 0.006 1 1677 194 194 GLU HG3 H 2.543 0.003 1 1678 194 194 GLU CA C 60.830 0.110 1 1679 194 194 GLU CB C 29.302 0.076 1 1680 194 194 GLU CG C 37.069 0.016 1 1681 195 195 ASN H H 8.655 0.000 1 1682 195 195 ASN HA H 4.542 0.001 1 1683 195 195 ASN HB2 H 3.392 0.001 1 1684 195 195 ASN HB3 H 2.853 0.002 1 1685 195 195 ASN HD21 H 6.848 0.007 1 1686 195 195 ASN HD22 H 7.921 0.003 1 1687 195 195 ASN CA C 55.906 0.000 1 1688 195 195 ASN CB C 37.672 0.009 1 1689 196 196 VAL H H 7.733 0.000 1 1690 196 196 VAL HA H 3.591 0.003 1 1691 196 196 VAL HB H 2.682 0.001 1 1692 196 196 VAL HG1 H 1.244 0.005 2 1693 196 196 VAL HG2 H 1.165 0.001 2 1694 196 196 VAL CA C 67.745 0.025 1 1695 196 196 VAL CB C 31.762 0.000 1 1696 196 196 VAL CG1 C 24.301 0.002 1 1697 196 196 VAL CG2 C 24.176 0.035 1 1698 197 197 LEU H H 8.166 0.000 1 1699 197 197 LEU HA H 4.000 0.010 1 1700 197 197 LEU HB2 H 2.008 0.006 1 1701 197 197 LEU HB3 H 1.514 0.005 1 1702 197 197 LEU HG H 1.691 0.005 1 1703 197 197 LEU HD1 H 0.955 0.001 2 1704 197 197 LEU HD2 H 0.874 0.004 2 1705 197 197 LEU CA C 57.727 0.061 1 1706 197 197 LEU CB C 42.667 0.072 1 1707 197 197 LEU CG C 27.541 0.000 1 1708 197 197 LEU CD1 C 24.596 0.012 1 1709 197 197 LEU CD2 C 26.365 0.016 1 1710 198 198 LYS H H 8.015 0.000 1 1711 198 198 LYS HA H 3.946 0.005 1 1712 198 198 LYS HB2 H 1.782 0.011 1 1713 198 198 LYS HB3 H 1.782 0.011 1 1714 198 198 LYS HG2 H 1.609 0.009 1 1715 198 198 LYS HG3 H 1.432 0.005 1 1716 198 198 LYS HD2 H 1.666 0.006 2 1717 198 198 LYS HD3 H 1.666 0.006 2 1718 198 198 LYS HE2 H 2.966 0.002 2 1719 198 198 LYS HE3 H 2.966 0.002 2 1720 198 198 LYS CA C 58.239 0.051 1 1721 198 198 LYS CB C 33.405 0.003 1 1722 198 198 LYS CG C 25.852 0.130 1 1723 198 198 LYS CD C 29.616 0.000 1 1724 198 198 LYS CE C 42.354 0.000 1 1725 199 199 ARG H H 7.088 0.000 1 1726 199 199 ARG HA H 3.613 0.004 1 1727 199 199 ARG HB2 H 0.951 0.004 1 1728 199 199 ARG HB3 H 0.459 0.003 1 1729 199 199 ARG HG2 H 0.729 0.002 1 1730 199 199 ARG HG3 H -0.248 0.003 1 1731 199 199 ARG HD2 H 1.346 0.006 1 1732 199 199 ARG HD3 H 1.229 0.005 1 1733 199 199 ARG CA C 58.809 0.043 1 1734 199 199 ARG CB C 30.691 0.063 1 1735 199 199 ARG CG C 28.210 0.040 1 1736 199 199 ARG CD C 41.870 0.061 1 1737 200 200 TYR H H 7.236 0.000 1 1738 200 200 TYR HA H 4.414 0.001 1 1739 200 200 TYR HB2 H 2.223 0.003 1 1740 200 200 TYR HB3 H 1.714 0.001 1 1741 200 200 TYR HD1 H 6.067 0.000 3 1742 200 200 TYR HD2 H 6.067 0.000 3 1743 200 200 TYR CA C 55.158 0.000 1 1744 200 200 TYR CB C 36.936 0.009 1 1745 201 201 ARG H H 7.847 0.000 1 1746 201 201 ARG HA H 4.256 0.002 1 1747 201 201 ARG HB2 H 1.881 0.002 1 1748 201 201 ARG HB3 H 1.756 0.002 1 1749 201 201 ARG HG2 H 1.631 0.004 1 1750 201 201 ARG HG3 H 1.631 0.004 2 1751 201 201 ARG HD2 H 3.218 0.004 2 1752 201 201 ARG HD3 H 3.218 0.004 2 1753 201 201 ARG CA C 57.356 0.008 1 1754 201 201 ARG CB C 30.966 0.033 1 1755 201 201 ARG CG C 27.360 0.004 1 1756 201 201 ARG CD C 43.344 0.027 1 1757 202 202 ASN H H 8.518 0.000 1 1758 202 202 ASN HA H 4.965 0.000 1 1759 202 202 ASN HB2 H 2.914 0.006 1 1760 202 202 ASN HB3 H 2.826 0.006 1 1761 202 202 ASN HD21 H 6.922 0.000 1 1762 202 202 ASN HD22 H 7.607 0.003 1 1763 202 202 ASN CA C 52.781 0.007 1 1764 202 202 ASN CB C 38.880 0.014 1 1765 203 203 ILE H H 8.216 0.000 1 1766 203 203 ILE HA H 4.075 0.003 1 1767 203 203 ILE HB H 1.678 0.004 1 1768 203 203 ILE HG12 H 1.684 0.002 1 1769 203 203 ILE HG13 H 0.952 0.001 1 1770 203 203 ILE HG2 H 0.926 0.000 1 1771 203 203 ILE HD1 H 0.954 0.000 1 1772 203 203 ILE CA C 63.082 0.023 1 1773 203 203 ILE CB C 41.373 0.000 1 1774 203 203 ILE CG1 C 28.012 0.005 1 1775 203 203 ILE CG2 C 19.556 0.009 1 1776 203 203 ILE CD1 C 14.586 0.000 1 1777 204 204 ASN H H 9.379 0.002 1 1778 204 204 ASN HA H 5.117 0.001 1 1779 204 204 ASN HB2 H 2.952 0.004 1 1780 204 204 ASN HB3 H 2.925 0.004 1 1781 204 204 ASN HD21 H 7.047 0.001 1 1782 204 204 ASN HD22 H 7.400 0.012 1 1783 204 204 ASN CA C 54.624 0.003 1 1784 204 204 ASN CB C 40.022 0.076 1 1785 205 205 ALA H H 7.410 0.000 1 1786 205 205 ALA HA H 4.989 0.001 1 1787 205 205 ALA HB H 1.368 0.000 1 1788 205 205 ALA CA C 51.751 0.003 1 1789 205 205 ALA CB C 22.065 0.000 1 1790 206 206 VAL H H 8.749 0.000 1 1791 206 206 VAL HA H 5.295 0.004 1 1792 206 206 VAL HB H 1.892 0.006 1 1793 206 206 VAL HG1 H 0.906 0.006 1 1794 206 206 VAL HG1 H 0.906 0.006 2 1795 206 206 VAL HG2 H 0.816 0.005 2 1796 206 206 VAL CA C 60.433 0.003 1 1797 206 206 VAL CB C 34.781 0.000 1 1798 206 206 VAL CG1 C 23.603 0.000 1 1799 206 206 VAL CG2 C 22.423 0.000 1 1800 207 207 VAL H H 8.957 0.002 1 1801 207 207 VAL HA H 4.614 0.004 1 1802 207 207 VAL HB H 2.224 0.002 1 1803 207 207 VAL HG1 H 0.859 0.000 1 1804 207 207 VAL HG1 H 0.859 0.000 2 1805 207 207 VAL HG2 H 0.923 0.001 2 1806 207 207 VAL CB C 34.005 0.009 1 1807 207 207 VAL CG1 C 20.298 0.001 1 1808 207 207 VAL CG2 C 19.938 0.012 1 1809 208 208 PRO HA H 4.833 0.004 1 1810 208 208 PRO HB2 H 1.695 0.004 1 1811 208 208 PRO HB3 H 2.154 0.003 1 1812 208 208 PRO HG2 H 1.920 0.006 1 1813 208 208 PRO HG3 H 1.299 0.003 1 1814 208 208 PRO HD2 H 3.520 0.010 1 1815 208 208 PRO HD3 H 3.914 0.005 1 1816 208 208 PRO CA C 62.246 0.006 1 1817 208 208 PRO CB C 32.790 0.061 1 1818 208 208 PRO CG C 25.681 0.072 1 1819 208 208 PRO CD C 51.341 0.006 1 1820 209 209 GLY H H 7.194 0.000 1 1821 209 209 GLY HA2 H 4.722 0.000 1 1822 209 209 GLY HA3 H 3.603 0.000 1 1823 209 209 GLY CA C 47.562 0.047 1 1824 210 210 HIS H H 7.725 0.002 1 1825 210 210 HIS HA H 4.567 0.000 1 1826 210 210 HIS HB2 H 3.331 0.002 1 1827 210 210 HIS HB3 H 2.972 0.003 1 1828 210 210 HIS HD2 H 7.094 0.011 1 1829 210 210 HIS HE1 H 7.387 0.000 1 1830 210 210 HIS CA C 55.305 0.000 1 1831 210 210 HIS CB C 31.061 0.061 1 1832 210 210 HIS CD2 C 120.370 0.000 1 1833 210 210 HIS CE1 C 138.189 0.000 1 1834 211 211 GLY H H 9.240 0.000 1 1835 211 211 GLY HA2 H 4.580 0.004 1 1836 211 211 GLY HA3 H 3.859 0.002 1 1837 211 211 GLY CA C 44.100 0.050 1 1838 212 212 GLU H H 8.272 0.000 1 1839 212 212 GLU HA H 4.255 0.002 1 1840 212 212 GLU HB2 H 2.114 0.005 1 1841 212 212 GLU HB3 H 2.027 0.006 1 1842 212 212 GLU HG2 H 2.464 0.004 1 1843 212 212 GLU HG3 H 2.464 0.004 2 1844 212 212 GLU CA C 57.416 0.007 1 1845 212 212 GLU CB C 30.621 0.089 1 1846 212 212 GLU CG C 36.870 0.000 1 1847 213 213 VAL H H 8.336 0.000 1 1848 213 213 VAL HA H 3.916 0.004 1 1849 213 213 VAL HB H 2.100 0.003 1 1850 213 213 VAL HG1 H 1.193 0.001 1 1851 213 213 VAL HG1 H 1.193 0.001 2 1852 213 213 VAL HG2 H 1.098 0.003 2 1853 213 213 VAL CA C 64.124 0.065 1 1854 213 213 VAL CB C 32.553 0.106 1 1855 213 213 VAL CG1 C 23.578 0.002 1 1856 213 213 VAL CG2 C 21.753 0.036 1 1857 214 214 GLY H H 8.127 0.000 1 1858 214 214 GLY HA2 H 4.717 0.000 1 1859 214 214 GLY HA3 H 3.851 0.002 1 1860 214 214 GLY CA C 46.137 0.056 1 1861 215 215 ASP H H 8.396 0.000 1 1862 215 215 ASP HA H 4.916 0.001 1 1863 215 215 ASP HB2 H 3.616 0.002 1 1864 215 215 ASP HB3 H 2.821 0.001 1 1865 215 215 ASP CA C 52.956 0.002 1 1866 215 215 ASP CB C 41.904 0.003 1 1867 216 216 LYS H H 8.658 0.006 1 1868 216 216 LYS HA H 3.964 0.001 1 1869 216 216 LYS HB2 H 2.010 0.000 1 1870 216 216 LYS HB3 H 1.918 0.002 1 1871 216 216 LYS HG2 H 1.639 0.000 1 1872 216 216 LYS HG3 H 1.424 0.000 1 1873 216 216 LYS HD2 H 1.829 0.001 1 1874 216 216 LYS HD3 H 1.829 0.001 2 1875 216 216 LYS CA C 60.209 0.007 1 1876 216 216 LYS CB C 32.629 0.036 1 1877 216 216 LYS CG C 25.181 0.000 1 1878 216 216 LYS CD C 29.860 0.013 1 1879 217 217 GLY H H 9.270 0.007 1 1880 217 217 GLY HA2 H 4.235 0.000 1 1881 217 217 GLY HA3 H 3.961 0.001 1 1882 217 217 GLY CA C 47.400 0.006 1 1883 218 218 LEU H H 8.500 0.006 1 1884 218 218 LEU HA H 4.278 0.004 1 1885 218 218 LEU HB2 H 1.979 0.004 1 1886 218 218 LEU HB3 H 1.554 0.003 1 1887 218 218 LEU HG H 2.256 0.004 1 1888 218 218 LEU HD1 H 1.094 0.001 1 1889 218 218 LEU HD1 H 1.094 0.001 2 1890 218 218 LEU HD2 H 1.123 0.001 2 1891 218 218 LEU CA C 59.919 0.070 1 1892 218 218 LEU CB C 41.844 0.043 1 1893 218 218 LEU CG C 29.345 0.000 1 1894 218 218 LEU CD1 C 25.771 0.038 1 1895 218 218 LEU CD2 C 24.334 0.006 1 1896 219 219 LEU H H 8.055 0.008 1 1897 219 219 LEU HA H 4.052 0.003 1 1898 219 219 LEU HB2 H 2.294 0.002 1 1899 219 219 LEU HB3 H 1.527 0.002 1 1900 219 219 LEU HG H 1.757 0.006 1 1901 219 219 LEU HD1 H 1.106 0.005 1 1902 219 219 LEU HD1 H 1.106 0.005 2 1903 219 219 LEU HD2 H 0.995 0.007 2 1904 219 219 LEU CA C 60.061 0.026 1 1905 219 219 LEU CB C 40.768 0.044 1 1906 219 219 LEU CG C 29.562 0.000 1 1907 219 219 LEU CD1 C 27.454 0.016 1 1908 219 219 LEU CD2 C 25.666 0.040 1 1909 220 220 LEU H H 6.978 0.001 1 1910 220 220 LEU HA H 4.098 0.005 1 1911 220 220 LEU HB2 H 1.882 0.010 1 1912 220 220 LEU HB3 H 1.882 0.010 2 1913 220 220 LEU HG H 1.808 0.003 1 1914 220 220 LEU HD1 H 1.008 0.005 1 1915 220 220 LEU HD1 H 1.008 0.005 2 1916 220 220 LEU HD2 H 0.918 0.003 2 1917 220 220 LEU CA C 58.225 0.033 1 1918 220 220 LEU CB C 40.447 0.014 1 1919 220 220 LEU CG C 28.136 0.000 1 1920 220 220 LEU CD1 C 24.971 0.000 1 1921 220 220 LEU CD2 C 22.925 0.025 1 1922 221 221 HIS H H 8.833 0.000 1 1923 221 221 HIS HA H 4.525 0.002 1 1924 221 221 HIS HB2 H 3.359 0.002 1 1925 221 221 HIS HB3 H 3.206 0.002 1 1926 221 221 HIS HD2 H 6.939 0.000 1 1927 221 221 HIS HE1 H 8.134 0.001 1 1928 221 221 HIS CA C 58.983 0.031 1 1929 221 221 HIS CB C 30.038 0.056 1 1930 221 221 HIS CE1 C 139.406 0.000 1 1931 222 222 THR H H 7.693 0.000 1 1932 222 222 THR HA H 4.457 0.002 1 1933 222 222 THR HB H 3.380 0.002 1 1934 222 222 THR HG1 H 5.319 0.008 1 1935 222 222 THR HG2 H 1.211 0.001 1 1936 222 222 THR CA C 68.959 0.007 1 1937 222 222 THR CB C 68.872 0.008 1 1938 222 222 THR CG2 C 21.267 0.005 1 1939 223 223 LEU H H 7.479 0.000 1 1940 223 223 LEU HA H 3.916 0.003 1 1941 223 223 LEU HB2 H 2.112 0.001 1 1942 223 223 LEU HB3 H 1.448 0.003 1 1943 223 223 LEU HG H 1.853 0.002 1 1944 223 223 LEU HD1 H 0.898 0.004 1 1945 223 223 LEU HD1 H 0.898 0.004 2 1946 223 223 LEU HD2 H 0.985 0.004 2 1947 223 223 LEU CA C 58.587 0.041 1 1948 223 223 LEU CB C 41.673 0.010 1 1949 223 223 LEU CG C 27.046 0.013 1 1950 223 223 LEU CD1 C 25.797 0.030 1 1951 223 223 LEU CD2 C 24.210 0.021 1 1952 224 224 ASP H H 7.707 0.000 1 1953 224 224 ASP HA H 4.359 0.005 1 1954 224 224 ASP HB2 H 2.919 0.003 1 1955 224 224 ASP HB3 H 2.672 0.001 1 1956 224 224 ASP CA C 57.672 0.016 1 1957 224 224 ASP CB C 40.495 0.021 1 1958 225 225 LEU H H 7.405 0.001 1 1959 225 225 LEU HA H 3.991 0.002 1 1960 225 225 LEU HB2 H 1.741 0.006 1 1961 225 225 LEU HB3 H 1.044 0.001 1 1962 225 225 LEU HG H 1.244 0.002 1 1963 225 225 LEU HD1 H 0.344 0.003 1 1964 225 225 LEU HD1 H 0.344 0.003 2 1965 225 225 LEU HD2 H 0.533 0.002 2 1966 225 225 LEU CA C 56.484 0.000 1 1967 225 225 LEU CB C 42.498 0.017 1 1968 225 225 LEU CG C 25.716 0.039 1 1969 225 225 LEU CD1 C 25.955 0.016 1 1970 225 225 LEU CD2 C 22.196 0.002 1 1971 226 226 LEU H H 7.078 0.004 1 1972 226 226 LEU HA H 4.055 0.003 1 1973 226 226 LEU HB2 H 1.615 0.003 1 1974 226 226 LEU HB3 H 1.615 0.003 2 1975 226 226 LEU HG H 1.102 0.004 1 1976 226 226 LEU HD1 H 0.164 0.003 1 1977 226 226 LEU HD1 H 0.164 0.003 2 1978 226 226 LEU HD2 H 0.559 0.002 2 1979 226 226 LEU CA C 55.487 0.038 1 1980 226 226 LEU CB C 43.958 0.006 1 1981 226 226 LEU CG C 26.504 0.023 1 1982 226 226 LEU CD1 C 25.199 0.038 1 1983 226 226 LEU CD2 C 24.421 0.002 1 1984 227 227 LYS H H 7.073 0.001 1 1985 227 227 LYS HA H 4.049 0.002 1 1986 227 227 LYS HB2 H 1.841 0.010 1 1987 227 227 LYS HB3 H 1.841 0.010 2 1988 227 227 LYS HG2 H 1.599 0.000 2 1989 227 227 LYS HG3 H 1.502 0.000 1 1990 227 227 LYS HD2 H 1.725 0.000 1 1991 227 227 LYS HD3 H 1.725 0.000 2 1992 227 227 LYS HE2 H 3.005 0.000 2 1993 227 227 LYS HE3 H 3.005 0.000 2 1994 227 227 LYS CA C 58.900 0.012 1 1995 227 227 LYS CB C 33.752 0.005 1 1996 227 227 LYS CG C 25.316 0.038 1 1997 227 227 LYS CD C 29.596 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 6.893 0.000 1 2 2 2 GLN HE22 H 7.575 0.001 1 3 2 2 GLN NE2 N 112.330 0.006 1 4 3 3 LYS HA H 4.383 0.000 1 5 3 3 LYS HB2 H 1.855 0.000 1 6 3 3 LYS HB3 H 1.807 0.000 1 7 3 3 LYS HG2 H 1.476 0.000 1 8 4 4 VAL H H 8.241 0.003 1 9 4 4 VAL HA H 4.162 0.001 1 10 4 4 VAL HB H 2.068 0.000 1 11 4 4 VAL HG1 H 0.962 0.000 2 12 4 4 VAL HG2 H 0.976 0.000 2 13 4 4 VAL N N 122.650 0.025 1 14 5 5 GLU H H 8.525 0.000 1 15 5 5 GLU HA H 4.385 0.001 1 16 5 5 GLU HB2 H 2.063 0.000 1 17 5 5 GLU HB3 H 1.941 0.000 1 18 5 5 GLU HG2 H 2.277 0.000 2 19 5 5 GLU HG3 H 2.277 0.000 2 20 5 5 GLU N N 125.917 0.006 1 21 6 6 LYS H H 8.391 0.001 1 22 6 6 LYS HA H 4.439 0.000 1 23 6 6 LYS HB2 H 1.882 0.000 1 24 6 6 LYS HB3 H 1.784 0.000 1 25 6 6 LYS HG2 H 1.517 0.000 1 26 6 6 LYS HG3 H 1.447 0.000 1 27 6 6 LYS HE2 H 3.015 0.000 2 28 6 6 LYS HE3 H 3.015 0.000 2 29 6 6 LYS N N 123.230 0.013 1 30 7 7 THR H H 8.354 0.001 1 31 7 7 THR HA H 4.299 0.001 1 32 7 7 THR HB H 4.076 0.000 1 33 7 7 THR HG2 H 1.326 0.000 1 34 7 7 THR N N 118.342 0.004 1 35 8 8 VAL H H 8.112 0.000 1 36 8 8 VAL HA H 5.144 0.001 1 37 8 8 VAL HB H 2.037 0.000 1 38 8 8 VAL HG1 H 1.016 0.000 2 39 8 8 VAL HG2 H 0.978 0.000 2 40 8 8 VAL N N 124.771 0.011 1 41 9 9 ILE H H 9.289 0.001 1 42 9 9 ILE HA H 4.491 0.000 1 43 9 9 ILE HB H 1.810 0.000 1 44 9 9 ILE HG12 H 1.567 0.000 1 45 9 9 ILE HG13 H 1.203 0.000 1 46 9 9 ILE HG2 H 0.882 0.000 1 47 9 9 ILE HD1 H 0.752 0.000 1 48 9 9 ILE N N 128.402 0.011 1 49 10 10 LYS H H 8.565 0.002 1 50 10 10 LYS HA H 5.587 0.001 1 51 10 10 LYS HB2 H 2.035 0.000 1 52 10 10 LYS HB3 H 1.848 0.000 1 53 10 10 LYS HG2 H 1.559 0.000 1 54 10 10 LYS HG3 H 1.507 0.000 1 55 10 10 LYS HD2 H 1.729 0.000 2 56 10 10 LYS HD3 H 1.729 0.000 2 57 10 10 LYS HE2 H 3.019 0.000 2 58 10 10 LYS HE3 H 3.019 0.000 2 59 10 10 LYS N N 124.032 0.029 1 60 11 11 ASN H H 8.450 0.001 1 61 11 11 ASN HA H 4.801 0.005 1 62 11 11 ASN HB2 H 3.538 0.004 1 63 11 11 ASN HB3 H 3.121 0.001 1 64 11 11 ASN HD21 H 6.928 0.001 1 65 11 11 ASN HD22 H 8.232 0.002 1 66 11 11 ASN N N 119.543 0.014 1 67 11 11 ASN ND2 N 112.420 0.026 1 68 12 12 GLU H H 8.940 0.001 1 69 12 12 GLU HA H 4.081 0.000 1 70 12 12 GLU HB2 H 2.177 0.000 1 71 12 12 GLU HB3 H 2.116 0.000 1 72 12 12 GLU HG2 H 2.408 0.000 1 73 12 12 GLU N N 119.824 0.014 1 74 13 13 THR H H 7.443 0.000 1 75 13 13 THR HA H 4.322 0.004 1 76 13 13 THR HB H 4.473 0.000 1 77 13 13 THR HG2 H 1.319 0.000 1 78 13 13 THR N N 104.166 0.005 1 79 14 14 GLY H H 7.674 0.000 1 80 14 14 GLY HA2 H 4.240 0.000 1 81 14 14 GLY HA3 H 3.649 0.000 1 82 14 14 GLY N N 110.344 0.002 1 83 15 15 THR H H 8.174 0.000 1 84 15 15 THR HA H 4.216 0.001 1 85 15 15 THR HB H 4.564 0.000 1 86 15 15 THR HG2 H 1.272 0.000 1 87 15 15 THR N N 111.762 0.007 1 88 16 16 ILE H H 7.907 0.001 1 89 16 16 ILE HA H 5.047 0.000 1 90 16 16 ILE HB H 1.435 0.000 1 91 16 16 ILE HG12 H 1.688 0.000 1 92 16 16 ILE HG13 H 1.041 0.000 1 93 16 16 ILE HG2 H 1.007 0.000 1 94 16 16 ILE HD1 H 0.915 0.000 1 95 16 16 ILE N N 119.809 0.006 1 96 17 17 SER H H 9.159 0.000 1 97 17 17 SER HA H 5.601 0.002 1 98 17 17 SER HB2 H 3.773 0.000 1 99 17 17 SER HB3 H 3.735 0.000 1 100 17 17 SER N N 119.321 0.005 1 101 18 18 ILE H H 9.458 0.001 1 102 18 18 ILE HA H 5.885 0.001 1 103 18 18 ILE HB H 2.081 0.000 1 104 18 18 ILE HG12 H 1.166 0.000 1 105 18 18 ILE HG13 H 1.821 0.000 1 106 18 18 ILE HG2 H 0.978 0.000 1 107 18 18 ILE HD1 H 0.477 0.000 1 108 18 18 ILE N N 119.682 0.007 1 109 19 19 SER H H 9.385 0.002 1 110 19 19 SER HA H 5.660 0.000 1 111 19 19 SER HB2 H 3.824 0.000 1 112 19 19 SER HB3 H 3.776 0.000 1 113 19 19 SER N N 118.033 0.017 1 114 20 20 GLN H H 8.343 0.001 1 115 20 20 GLN HA H 2.893 0.000 1 116 20 20 GLN HB2 H 1.377 0.000 1 117 20 20 GLN HB3 H -0.033 0.000 1 118 20 20 GLN HG2 H 1.326 0.000 1 119 20 20 GLN HG3 H 0.937 0.000 1 120 20 20 GLN N N 128.958 0.011 1 121 21 21 LEU H H 8.614 0.002 1 122 21 21 LEU HA H 4.495 0.000 1 123 21 21 LEU HB2 H 1.394 0.000 1 124 21 21 LEU HB3 H 1.346 0.000 1 125 21 21 LEU HG H 1.525 0.000 1 126 21 21 LEU HD1 H 0.712 0.000 2 127 21 21 LEU HD2 H 0.746 0.000 2 128 21 21 LEU N N 127.370 0.029 1 129 22 22 ASN H H 8.295 0.000 1 130 22 22 ASN HA H 4.481 0.000 1 131 22 22 ASN HB2 H 2.889 0.002 1 132 22 22 ASN HB3 H 2.690 0.000 1 133 22 22 ASN HD21 H 6.687 0.002 1 134 22 22 ASN HD22 H 6.828 0.001 1 135 22 22 ASN N N 115.264 0.012 1 136 22 22 ASN ND2 N 110.089 0.016 1 137 23 23 LYS HA H 3.994 0.000 1 138 23 23 LYS HE2 H 3.102 0.000 2 139 23 23 LYS HE3 H 3.102 0.000 2 140 24 24 ASN H H 8.393 0.001 1 141 24 24 ASN HA H 5.196 0.003 1 142 24 24 ASN HB2 H 3.455 0.000 1 143 24 24 ASN HB3 H 2.707 0.002 1 144 24 24 ASN HD21 H 7.037 0.003 1 145 24 24 ASN HD22 H 7.353 0.004 1 146 24 24 ASN N N 114.298 0.015 1 147 24 24 ASN ND2 N 112.484 0.034 1 148 25 25 VAL H H 7.662 0.001 1 149 25 25 VAL HA H 4.868 0.001 1 150 25 25 VAL HB H 1.514 0.000 1 151 25 25 VAL HG1 H 0.736 0.000 2 152 25 25 VAL HG2 H 0.418 0.000 2 153 25 25 VAL N N 119.732 0.006 1 154 26 26 TRP H H 9.511 0.001 1 155 26 26 TRP HA H 5.371 0.001 1 156 26 26 TRP HB2 H 2.939 0.000 1 157 26 26 TRP HB3 H 3.308 0.000 1 158 26 26 TRP HD1 H 6.932 0.000 1 159 26 26 TRP HE1 H 10.416 0.000 1 160 26 26 TRP HE3 H 7.265 0.000 1 161 26 26 TRP HZ2 H 7.627 0.000 1 162 26 26 TRP HZ3 H 6.931 0.000 1 163 26 26 TRP HH2 H 7.151 0.000 1 164 26 26 TRP N N 128.326 0.017 1 165 26 26 TRP NE1 N 132.087 0.002 1 166 27 27 VAL H H 9.987 0.011 1 167 27 27 VAL HA H 4.831 0.000 1 168 27 27 VAL HB H 2.170 0.000 1 169 27 27 VAL HG1 H 0.991 0.000 2 170 27 27 VAL N N 124.426 0.003 1 171 28 28 HIS H H 8.482 0.001 1 172 28 28 HIS HA H 5.767 0.016 1 173 28 28 HIS HB2 H 3.275 0.002 1 174 28 28 HIS HB3 H 2.580 0.003 1 175 28 28 HIS HD2 H 6.764 0.000 1 176 28 28 HIS N N 126.109 0.047 1 177 29 29 THR H H 9.427 0.001 1 178 29 29 THR HA H 6.044 0.000 1 179 29 29 THR HB H 3.736 0.000 1 180 29 29 THR HG1 H 4.772 0.001 1 181 29 29 THR HG2 H 1.268 0.000 1 182 29 29 THR N N 121.824 0.012 1 183 30 30 GLU H H 9.124 0.002 1 184 30 30 GLU HA H 6.045 0.001 1 185 30 30 GLU HB2 H 2.347 0.000 2 186 30 30 GLU HB3 H 2.347 0.000 2 187 30 30 GLU HG2 H 2.314 0.000 1 188 30 30 GLU HG3 H 2.531 0.000 1 189 30 30 GLU N N 122.650 0.030 1 190 31 31 LEU H H 8.908 0.001 1 191 31 31 LEU HA H 4.703 0.003 1 192 31 31 LEU HB2 H 1.664 0.000 1 193 31 31 LEU HB3 H 1.461 0.000 1 194 31 31 LEU HG H 1.667 0.000 1 195 31 31 LEU HD1 H 0.897 0.000 2 196 31 31 LEU HD2 H 0.846 0.000 2 197 31 31 LEU N N 124.951 0.011 1 198 32 32 GLY H H 8.200 0.000 1 199 32 32 GLY HA2 H 3.890 0.003 1 200 32 32 GLY HA3 H 1.861 0.000 1 201 32 32 GLY N N 112.459 0.003 1 202 33 33 SER H H 7.520 0.000 1 203 33 33 SER HA H 4.800 0.003 1 204 33 33 SER HB2 H 3.539 0.000 1 205 33 33 SER HB3 H 3.459 0.000 1 206 33 33 SER N N 115.295 0.001 1 207 34 34 PHE H H 8.627 0.001 1 208 34 34 PHE HB2 H 2.924 0.000 1 209 34 34 PHE HB3 H 2.744 0.000 1 210 34 34 PHE HD1 H 7.227 0.000 3 211 34 34 PHE HD2 H 7.227 0.000 3 212 34 34 PHE N N 124.906 0.005 1 213 35 35 ASN HA H 4.311 0.002 1 214 35 35 ASN HB2 H 3.017 0.002 1 215 35 35 ASN HB3 H 2.519 0.001 1 216 35 35 ASN HD21 H 6.744 0.001 1 217 35 35 ASN HD22 H 7.424 0.002 1 218 35 35 ASN ND2 N 112.532 0.017 1 219 36 36 GLY H H 8.446 0.000 1 220 36 36 GLY HA2 H 4.157 0.000 1 221 36 36 GLY HA3 H 3.567 0.000 1 222 36 36 GLY N N 104.368 0.002 1 223 37 37 GLU H H 7.718 0.000 1 224 37 37 GLU HA H 4.570 0.001 1 225 37 37 GLU HB2 H 2.056 0.000 1 226 37 37 GLU HB3 H 1.941 0.000 1 227 37 37 GLU HG2 H 2.264 0.000 1 228 37 37 GLU HG3 H 2.209 0.000 1 229 37 37 GLU N N 120.593 0.003 1 230 38 38 ALA H H 8.475 0.000 1 231 38 38 ALA HA H 4.835 0.002 1 232 38 38 ALA HB H 1.309 0.000 1 233 38 38 ALA N N 126.486 0.001 1 234 39 39 VAL H H 8.563 0.001 1 235 39 39 VAL HA H 4.768 0.000 1 236 39 39 VAL HB H 2.050 0.000 1 237 39 39 VAL HG1 H 1.213 0.000 2 238 39 39 VAL HG2 H 1.010 0.000 2 239 39 39 VAL N N 124.792 0.029 1 240 40 40 PRO HA H 5.596 0.000 1 241 40 40 PRO HB2 H 2.112 0.000 1 242 40 40 PRO HB3 H 2.424 0.000 1 243 40 40 PRO HG2 H 2.296 0.000 1 244 40 40 PRO HD2 H 4.137 0.000 1 245 40 40 PRO HD3 H 3.808 0.000 1 246 41 41 SER H H 8.735 0.001 1 247 41 41 SER HA H 4.709 0.002 1 248 41 41 SER HB2 H 3.686 0.000 1 249 41 41 SER HB3 H 3.528 0.000 1 250 41 41 SER N N 117.444 0.015 1 251 42 42 ASN H H 8.729 0.003 1 252 42 42 ASN HA H 6.348 0.000 1 253 42 42 ASN HB2 H 2.732 0.004 1 254 42 42 ASN HB3 H 2.450 0.001 1 255 42 42 ASN HD21 H 7.223 0.002 1 256 42 42 ASN HD22 H 8.426 0.002 1 257 42 42 ASN N N 119.541 0.039 1 258 42 42 ASN ND2 N 117.332 0.040 1 259 43 43 GLY H H 8.645 0.003 1 260 43 43 GLY HA2 H 3.960 0.003 1 261 43 43 GLY HA3 H 3.593 0.000 1 262 43 43 GLY N N 108.292 0.010 1 263 44 44 LEU H H 9.024 0.002 1 264 44 44 LEU HA H 5.738 0.000 1 265 44 44 LEU HB2 H 1.754 0.000 1 266 44 44 LEU HB3 H 1.359 0.000 1 267 44 44 LEU HG H 1.810 0.000 1 268 44 44 LEU HD1 H 0.868 0.000 2 269 44 44 LEU HD2 H 0.867 0.000 2 270 44 44 LEU N N 120.366 0.008 1 271 45 45 VAL H H 10.029 0.002 1 272 45 45 VAL HA H 4.540 0.001 1 273 45 45 VAL HB H 2.180 0.000 1 274 45 45 VAL HG1 H 1.005 0.000 2 275 45 45 VAL HG2 H 0.631 0.000 2 276 45 45 VAL N N 124.451 0.006 1 277 46 46 LEU H H 9.523 0.001 1 278 46 46 LEU HA H 5.134 0.004 1 279 46 46 LEU HB2 H 1.949 0.000 1 280 46 46 LEU HB3 H 1.352 0.000 1 281 46 46 LEU HG H 1.586 0.000 1 282 46 46 LEU HD1 H 0.929 0.000 2 283 46 46 LEU HD2 H 0.718 0.000 2 284 46 46 LEU N N 126.079 0.007 1 285 47 47 ASN H H 8.825 0.003 1 286 47 47 ASN HA H 4.676 0.000 1 287 47 47 ASN HB2 H 2.971 0.014 1 288 47 47 ASN HB3 H 1.573 0.013 1 289 47 47 ASN HD21 H 7.132 0.002 1 290 47 47 ASN HD22 H 7.282 0.002 1 291 47 47 ASN N N 122.902 0.032 1 292 47 47 ASN ND2 N 110.067 0.035 1 293 48 48 THR H H 7.349 0.000 1 294 48 48 THR HA H 5.185 0.000 1 295 48 48 THR HB H 4.853 0.000 1 296 48 48 THR HG1 H 5.661 0.000 1 297 48 48 THR HG2 H 1.184 0.000 1 298 48 48 THR N N 115.707 0.009 1 299 49 49 SER HA H 4.285 0.000 1 300 49 49 SER HB2 H 4.155 0.000 1 301 49 49 SER HB3 H 4.026 0.000 1 302 50 50 LYS H H 8.128 0.002 1 303 50 50 LYS HA H 4.715 0.000 1 304 50 50 LYS HB2 H 2.084 0.000 1 305 50 50 LYS HB3 H 1.621 0.000 1 306 50 50 LYS HG2 H 1.554 0.000 1 307 50 50 LYS HG3 H 1.494 0.000 1 308 50 50 LYS HD2 H 1.783 0.000 2 309 50 50 LYS HD3 H 1.783 0.000 2 310 50 50 LYS N N 120.776 0.008 1 311 51 51 GLY H H 7.314 0.000 1 312 51 51 GLY HA2 H 4.726 0.007 1 313 51 51 GLY HA3 H 3.894 0.000 1 314 51 51 GLY N N 106.793 0.001 1 315 52 52 LEU H H 8.988 0.002 1 316 52 52 LEU HA H 5.186 0.001 1 317 52 52 LEU HB2 H 1.728 0.000 1 318 52 52 LEU HB3 H 0.871 0.000 1 319 52 52 LEU HG H 1.370 0.000 1 320 52 52 LEU HD1 H 0.704 0.000 2 321 52 52 LEU HD2 H 0.387 0.000 2 322 52 52 LEU N N 120.182 0.007 1 323 53 53 VAL H H 8.597 0.002 1 324 53 53 VAL HA H 4.864 0.002 1 325 53 53 VAL HB H 1.542 0.000 1 326 53 53 VAL HG1 H 0.131 0.000 2 327 53 53 VAL HG2 H 0.158 0.000 2 328 53 53 VAL N N 121.448 0.004 1 329 54 54 LEU H H 8.549 0.002 1 330 54 54 LEU HA H 5.649 0.003 1 331 54 54 LEU HB2 H 1.939 0.001 1 332 54 54 LEU HB3 H 1.740 0.003 1 333 54 54 LEU HG H 1.837 0.000 1 334 54 54 LEU HD1 H 0.786 0.000 2 335 54 54 LEU HD2 H 0.715 0.000 2 336 54 54 LEU N N 124.213 0.027 1 337 55 55 VAL H H 9.348 0.001 1 338 55 55 VAL HA H 4.380 0.000 1 339 55 55 VAL HB H 2.048 0.000 1 340 55 55 VAL HG1 H 1.020 0.000 2 341 55 55 VAL HG2 H 0.867 0.000 2 342 55 55 VAL N N 122.515 0.006 1 343 56 56 ASP H H 9.279 0.004 1 344 56 56 ASP HA H 4.651 0.000 1 345 56 56 ASP HB2 H 3.404 0.000 1 346 56 56 ASP HB3 H 2.477 0.000 1 347 56 56 ASP N N 120.489 0.013 1 348 57 57 SER H H 8.285 0.001 1 349 57 57 SER HA H 4.341 0.005 1 350 57 57 SER HB2 H 4.034 0.004 1 351 57 57 SER HB3 H 3.569 0.001 1 352 57 57 SER N N 113.904 0.070 1 353 58 58 SER H H 7.559 0.001 1 354 58 58 SER HA H 4.416 0.006 1 355 58 58 SER HB2 H 3.431 0.001 1 356 58 58 SER HB3 H 3.264 0.001 1 357 58 58 SER HG H 6.462 0.004 1 358 58 58 SER N N 115.789 0.007 1 359 59 59 TRP H H 7.541 0.003 1 360 59 59 TRP HA H 4.232 0.009 1 361 59 59 TRP HB2 H 3.640 0.026 1 362 59 59 TRP HB3 H 2.873 0.009 1 363 59 59 TRP HD1 H 7.094 0.000 1 364 59 59 TRP HE1 H 9.162 0.004 1 365 59 59 TRP HE3 H 7.673 0.000 1 366 59 59 TRP HZ2 H 7.434 0.000 1 367 59 59 TRP N N 110.058 0.058 1 368 59 59 TRP NE1 N 128.817 0.035 1 369 60 60 ASP H H 7.312 0.001 1 370 60 60 ASP HA H 4.603 0.000 1 371 60 60 ASP HB2 H 3.276 0.006 1 372 60 60 ASP HB3 H 3.058 0.001 1 373 60 60 ASP N N 109.275 0.012 1 374 61 61 ASP H H 8.811 0.001 1 375 61 61 ASP HA H 4.596 0.000 1 376 61 61 ASP HB2 H 2.680 0.001 1 377 61 61 ASP HB3 H 2.573 0.001 1 378 61 61 ASP N N 119.996 0.006 1 379 62 62 LYS H H 8.186 0.002 1 380 62 62 LYS HA H 4.071 0.000 1 381 62 62 LYS HB2 H 1.994 0.001 2 382 62 62 LYS HB3 H 1.994 0.001 2 383 62 62 LYS HG2 H 1.560 0.000 1 384 62 62 LYS HG3 H 1.461 0.000 1 385 62 62 LYS HD2 H 1.768 0.000 2 386 62 62 LYS HD3 H 1.768 0.000 2 387 62 62 LYS HE2 H 3.060 0.000 2 388 62 62 LYS HE3 H 3.060 0.000 2 389 62 62 LYS N N 123.917 0.004 1 390 63 63 LEU H H 9.552 0.001 1 391 63 63 LEU HA H 4.217 0.000 1 392 63 63 LEU HB2 H 1.926 0.010 1 393 63 63 LEU HB3 H 1.433 0.000 1 394 63 63 LEU HG H 2.008 0.000 1 395 63 63 LEU HD1 H 1.196 0.000 2 396 63 63 LEU HD2 H 1.026 0.000 2 397 63 63 LEU N N 121.830 0.005 1 398 64 64 THR H H 7.693 0.001 1 399 64 64 THR HA H 4.248 0.002 1 400 64 64 THR HB H 3.630 0.000 1 401 64 64 THR HG2 H 1.093 0.000 1 402 64 64 THR N N 113.589 0.002 1 403 65 65 LYS H H 8.634 0.001 1 404 65 65 LYS HA H 3.665 0.002 1 405 65 65 LYS HB2 H 2.062 0.000 1 406 65 65 LYS HB3 H 1.991 0.000 1 407 65 65 LYS HG2 H 1.463 0.000 1 408 65 65 LYS HG3 H 1.352 0.000 1 409 65 65 LYS HD2 H 1.730 0.000 2 410 65 65 LYS HD3 H 1.730 0.000 2 411 65 65 LYS HE2 H 3.025 0.000 2 412 65 65 LYS HE3 H 3.025 0.000 2 413 65 65 LYS N N 122.041 0.030 1 414 66 66 GLU H H 7.569 0.001 1 415 66 66 GLU HA H 4.033 0.000 1 416 66 66 GLU HB2 H 2.086 0.000 1 417 66 66 GLU HB3 H 2.011 0.000 1 418 66 66 GLU HG2 H 2.226 0.000 2 419 66 66 GLU HG3 H 2.226 0.000 2 420 66 66 GLU N N 118.358 0.008 1 421 67 67 LEU H H 8.467 0.001 1 422 67 67 LEU HA H 4.030 0.000 1 423 67 67 LEU HB2 H 1.395 0.000 1 424 67 67 LEU HB3 H 2.122 0.000 1 425 67 67 LEU HG H 1.143 0.000 1 426 67 67 LEU HD1 H 0.081 0.000 2 427 67 67 LEU HD2 H 0.644 0.000 2 428 67 67 LEU N N 121.712 0.010 1 429 68 68 ILE H H 8.311 0.002 1 430 68 68 ILE HA H 3.422 0.000 1 431 68 68 ILE HB H 1.792 0.000 1 432 68 68 ILE HG12 H 1.707 0.000 1 433 68 68 ILE HG13 H 0.786 0.000 1 434 68 68 ILE HG2 H 0.768 0.000 1 435 68 68 ILE HD1 H 0.560 0.000 1 436 68 68 ILE N N 118.026 0.019 1 437 69 69 GLU H H 8.297 0.004 1 438 69 69 GLU HA H 4.047 0.000 1 439 69 69 GLU HB2 H 2.158 0.000 1 440 69 69 GLU HB3 H 2.019 0.000 1 441 69 69 GLU HG2 H 2.551 0.000 1 442 69 69 GLU HG3 H 2.298 0.000 1 443 69 69 GLU N N 118.149 0.054 1 444 70 70 MET H H 8.401 0.000 1 445 70 70 MET HA H 4.034 0.000 1 446 70 70 MET HB2 H 2.300 0.000 1 447 70 70 MET HB3 H 2.154 0.000 1 448 70 70 MET HG2 H 2.697 0.000 1 449 70 70 MET HG3 H 2.247 0.000 1 450 70 70 MET HE H 1.867 0.000 1 451 70 70 MET N N 118.533 0.012 1 452 71 71 VAL H H 8.454 0.000 1 453 71 71 VAL HA H 4.007 0.006 1 454 71 71 VAL HB H 2.282 0.000 1 455 71 71 VAL HG1 H 1.049 0.000 2 456 71 71 VAL HG2 H 1.122 0.000 2 457 71 71 VAL N N 112.941 0.011 1 458 72 72 GLU H H 8.821 0.001 1 459 72 72 GLU HA H 4.502 0.000 1 460 72 72 GLU HB2 H 2.015 0.000 1 461 72 72 GLU HB3 H 1.881 0.000 1 462 72 72 GLU HG2 H 3.025 0.000 1 463 72 72 GLU HG3 H 2.721 0.000 1 464 72 72 GLU N N 122.993 0.016 1 465 73 73 LYS HA H 4.082 0.000 1 466 74 74 LYS H H 7.666 0.002 1 467 74 74 LYS HA H 3.928 0.017 1 468 74 74 LYS HB2 H 1.146 0.000 1 469 74 74 LYS HB3 H 1.562 0.000 1 470 74 74 LYS HG2 H 0.302 0.000 1 471 74 74 LYS HG3 H 0.083 0.000 1 472 74 74 LYS HE3 H 2.270 0.000 1 473 74 74 LYS N N 118.452 0.028 1 474 75 75 PHE H H 8.125 0.001 1 475 75 75 PHE HA H 4.439 0.003 1 476 75 75 PHE HB2 H 2.715 0.000 1 477 75 75 PHE HB3 H 3.125 0.000 1 478 75 75 PHE HD1 H 7.364 0.000 3 479 75 75 PHE HD2 H 7.364 0.000 3 480 75 75 PHE HE1 H 6.685 0.000 3 481 75 75 PHE HE2 H 6.685 0.000 3 482 75 75 PHE N N 112.643 0.007 1 483 76 76 GLN H H 7.772 0.000 1 484 76 76 GLN HA H 3.946 0.007 1 485 76 76 GLN HB2 H 2.273 0.000 2 486 76 76 GLN HB3 H 2.273 0.000 2 487 76 76 GLN HG2 H 2.305 0.000 1 488 76 76 GLN HG3 H 2.236 0.000 1 489 76 76 GLN HE21 H 6.906 0.001 1 490 76 76 GLN HE22 H 7.790 0.000 1 491 76 76 GLN N N 116.204 0.003 1 492 76 76 GLN NE2 N 113.509 0.000 1 493 77 77 LYS H H 7.510 0.001 1 494 77 77 LYS HA H 4.566 0.000 1 495 77 77 LYS HB2 H 1.883 0.015 1 496 77 77 LYS HB3 H 1.414 0.000 1 497 77 77 LYS HG2 H 1.517 0.000 1 498 77 77 LYS HG3 H 1.402 0.003 1 499 77 77 LYS N N 115.258 0.021 1 500 78 78 ARG H H 8.110 0.001 1 501 78 78 ARG HA H 4.570 0.000 1 502 78 78 ARG HB2 H 1.698 0.000 2 503 78 78 ARG HB3 H 1.698 0.000 2 504 78 78 ARG HG2 H 1.660 0.000 1 505 78 78 ARG HG3 H 1.591 0.000 1 506 78 78 ARG HD2 H 3.172 0.000 2 507 78 78 ARG HD3 H 3.172 0.000 2 508 78 78 ARG N N 116.469 0.011 1 509 79 79 VAL H H 10.159 0.000 1 510 79 79 VAL HA H 4.538 0.015 1 511 79 79 VAL HB H 2.023 0.000 1 512 79 79 VAL HG1 H 1.009 0.000 2 513 79 79 VAL HG2 H 0.770 0.000 2 514 79 79 VAL N N 123.611 0.002 1 515 80 80 THR H H 9.026 0.001 1 516 80 80 THR HA H 4.582 0.002 1 517 80 80 THR HB H 4.324 0.000 1 518 80 80 THR HG1 H 6.280 0.000 1 519 80 80 THR HG2 H 1.280 0.000 1 520 80 80 THR N N 116.315 0.010 1 521 81 81 ASP H H 7.200 0.001 1 522 81 81 ASP HA H 5.773 0.000 1 523 81 81 ASP HB2 H 2.254 0.000 2 524 81 81 ASP HB3 H 2.254 0.000 2 525 81 81 ASP N N 119.581 0.002 1 526 82 82 VAL H H 9.425 0.001 1 527 82 82 VAL HA H 5.520 0.002 1 528 82 82 VAL HB H 1.713 0.000 1 529 82 82 VAL HG1 H 0.771 0.000 2 530 82 82 VAL HG2 H 0.866 0.000 2 531 82 82 VAL N N 119.247 0.008 1 532 83 83 ILE H H 8.867 0.000 1 533 83 83 ILE HA H 4.453 0.000 1 534 83 83 ILE HB H 1.727 0.000 1 535 83 83 ILE HG12 H 0.889 0.000 1 536 83 83 ILE HG13 H 1.518 0.000 1 537 83 83 ILE HG2 H 0.759 0.000 1 538 83 83 ILE HD1 H 0.766 0.000 1 539 83 83 ILE N N 127.451 0.005 1 540 84 84 ILE H H 8.718 0.001 1 541 84 84 ILE HA H 5.029 0.008 1 542 84 84 ILE HB H 1.954 0.000 1 543 84 84 ILE HG12 H 1.241 0.000 1 544 84 84 ILE HG13 H 1.444 0.000 1 545 84 84 ILE HG2 H 0.822 0.000 1 546 84 84 ILE HD1 H 0.761 0.000 1 547 84 84 ILE N N 130.115 0.013 1 548 85 85 THR H H 11.059 0.001 1 549 85 85 THR HA H 4.398 0.007 1 550 85 85 THR HB H 4.746 0.000 1 551 85 85 THR HG2 H 1.116 0.000 1 552 85 85 THR N N 119.186 0.010 1 553 86 86 HIS H H 7.212 0.001 1 554 86 86 HIS HA H 4.710 0.005 1 555 86 86 HIS HB2 H 3.741 0.000 1 556 86 86 HIS HB3 H 3.675 0.005 1 557 86 86 HIS HD2 H 6.393 0.001 1 558 86 86 HIS N N 107.147 0.003 1 559 87 87 ALA H H 8.799 0.005 1 560 87 87 ALA HA H 4.352 0.001 1 561 87 87 ALA HB H 1.383 0.000 1 562 87 87 ALA N N 120.937 0.038 1 563 88 88 HIS H H 6.110 0.002 1 564 88 88 HIS HA H 5.410 0.000 1 565 88 88 HIS HB2 H 3.051 0.004 1 566 88 88 HIS HB3 H 3.596 0.000 1 567 88 88 HIS HD2 H 7.502 0.000 1 568 88 88 HIS N N 114.287 0.018 1 569 89 89 ALA HA H 3.780 0.000 1 570 89 89 ALA HB H 1.957 0.000 1 571 90 90 ASP H H 8.604 0.001 1 572 90 90 ASP HA H 2.751 0.002 1 573 90 90 ASP HB2 H 2.314 0.000 1 574 90 90 ASP HB3 H 0.388 0.000 1 575 90 90 ASP N N 107.383 0.009 1 576 91 91 ARG H H 6.692 0.002 1 577 91 91 ARG HA H 3.946 0.000 1 578 91 91 ARG HB2 H 2.036 0.000 1 579 91 91 ARG HB3 H 1.898 0.000 1 580 91 91 ARG HG2 H 0.787 0.000 2 581 91 91 ARG HG3 H 0.787 0.000 2 582 91 91 ARG N N 106.590 0.010 1 583 92 92 ILE H H 7.603 0.004 1 584 92 92 ILE HA H 3.942 0.003 1 585 92 92 ILE HB H 1.283 0.000 1 586 92 92 ILE HG12 H 1.740 0.000 1 587 92 92 ILE HG2 H 0.601 0.000 1 588 92 92 ILE HD1 H -0.227 0.000 1 589 92 92 ILE N N 118.564 0.021 1 590 93 93 GLY H H 8.297 0.001 1 591 93 93 GLY HA2 H 3.674 0.001 1 592 93 93 GLY HA3 H 4.330 0.008 1 593 93 93 GLY N N 114.277 0.011 1 594 94 94 GLY H H 7.266 0.002 1 595 94 94 GLY HA2 H 4.716 0.000 1 596 94 94 GLY HA3 H 3.895 0.000 1 597 94 94 GLY N N 106.047 0.011 1 598 95 95 ILE H H 8.157 0.001 1 599 95 95 ILE HA H 3.916 0.000 1 600 95 95 ILE HB H 1.949 0.000 1 601 95 95 ILE HG12 H 0.719 0.000 1 602 95 95 ILE HG13 H 1.230 0.000 1 603 95 95 ILE HG2 H 1.321 0.000 1 604 95 95 ILE HD1 H 0.718 0.000 1 605 95 95 ILE N N 119.646 0.003 1 606 96 96 LYS H H 9.249 0.003 1 607 96 96 LYS HA H 3.931 0.000 1 608 96 96 LYS HB2 H 2.230 0.000 1 609 96 96 LYS HB3 H 2.106 0.000 1 610 96 96 LYS HG2 H 1.687 0.000 1 611 96 96 LYS HG3 H 1.443 0.000 1 612 96 96 LYS HD2 H 1.796 0.000 1 613 96 96 LYS HD3 H 1.762 0.000 1 614 96 96 LYS HE2 H 3.103 0.000 2 615 96 96 LYS HE3 H 3.103 0.000 2 616 96 96 LYS N N 125.520 0.034 1 617 97 97 THR H H 7.932 0.003 1 618 97 97 THR HA H 3.837 0.000 1 619 97 97 THR HB H 4.512 0.000 1 620 97 97 THR HG2 H 1.033 0.000 1 621 97 97 THR N N 118.207 0.005 1 622 98 98 LEU H H 7.713 0.000 1 623 98 98 LEU HA H 3.822 0.021 1 624 98 98 LEU HB2 H 2.151 0.000 1 625 98 98 LEU HB3 H 1.197 0.000 1 626 98 98 LEU HG H 2.106 0.000 1 627 98 98 LEU HD1 H 0.741 0.000 2 628 98 98 LEU HD2 H 0.577 0.000 2 629 98 98 LEU N N 117.553 0.005 1 630 99 99 LYS H H 8.289 0.005 1 631 99 99 LYS HA H 4.083 0.000 1 632 99 99 LYS HG2 H 1.719 0.000 1 633 99 99 LYS HG3 H 1.442 0.000 1 634 99 99 LYS N N 118.028 0.046 1 635 100 100 GLU H H 8.490 0.002 1 636 100 100 GLU HA H 4.082 0.003 1 637 100 100 GLU HB2 H 2.252 0.000 1 638 100 100 GLU HB3 H 2.129 0.000 1 639 100 100 GLU HG2 H 2.476 0.000 1 640 100 100 GLU HG3 H 2.355 0.000 1 641 100 100 GLU N N 121.168 0.028 1 642 101 101 ARG H H 7.494 0.002 1 643 101 101 ARG HA H 4.409 0.001 1 644 101 101 ARG HB2 H 2.238 0.000 1 645 101 101 ARG HB3 H 1.671 0.000 1 646 101 101 ARG HG2 H 1.981 0.000 1 647 101 101 ARG HG3 H 1.670 0.000 1 648 101 101 ARG HD2 H 3.213 0.000 1 649 101 101 ARG HD3 H 3.002 0.000 1 650 101 101 ARG N N 115.753 0.018 1 651 102 102 GLY H H 7.871 0.000 1 652 102 102 GLY HA2 H 4.066 0.010 1 653 102 102 GLY HA3 H 3.825 0.009 1 654 102 102 GLY N N 108.877 0.001 1 655 103 103 ILE H H 8.095 0.000 1 656 103 103 ILE HA H 3.585 0.001 1 657 103 103 ILE HB H 1.621 0.000 1 658 103 103 ILE HG12 H 1.490 0.000 1 659 103 103 ILE HG13 H 0.951 0.000 1 660 103 103 ILE HG2 H 0.575 0.000 1 661 103 103 ILE HD1 H 0.801 0.000 1 662 103 103 ILE N N 122.291 0.004 1 663 104 104 LYS H H 7.429 0.003 1 664 104 104 LYS HA H 3.976 0.000 1 665 104 104 LYS HB2 H 2.116 0.000 1 666 104 104 LYS HB3 H 1.088 0.000 1 667 104 104 LYS HG2 H 1.691 0.004 1 668 104 104 LYS HG3 H 1.450 0.000 1 669 104 104 LYS HD2 H 1.840 0.000 2 670 104 104 LYS HD3 H 1.840 0.000 2 671 104 104 LYS HE2 H 3.115 0.000 2 672 104 104 LYS HE3 H 3.115 0.000 2 673 104 104 LYS N N 127.035 0.031 1 674 105 105 ALA H H 8.632 0.000 1 675 105 105 ALA HA H 4.937 0.000 1 676 105 105 ALA HB H 1.099 0.000 1 677 105 105 ALA N N 129.441 0.001 1 678 106 106 HIS H H 9.276 0.000 1 679 106 106 HIS HA H 5.091 0.001 1 680 106 106 HIS HB2 H 3.072 0.000 1 681 106 106 HIS HB3 H 3.534 0.000 1 682 106 106 HIS HD2 H 7.084 0.000 1 683 106 106 HIS N N 121.520 0.008 1 684 107 107 SER H H 8.503 0.002 1 685 107 107 SER HA H 4.976 0.005 1 686 107 107 SER HB2 H 4.280 0.004 1 687 107 107 SER HB3 H 3.694 0.000 1 688 107 107 SER N N 114.718 0.012 1 689 108 108 THR H H 10.150 0.002 1 690 108 108 THR HA H 4.877 0.001 1 691 108 108 THR HB H 4.526 0.005 1 692 108 108 THR HG1 H 6.718 0.000 1 693 108 108 THR HG2 H 1.232 0.000 1 694 108 108 THR N N 114.096 0.007 1 695 109 109 ALA H H 9.041 0.001 1 696 109 109 ALA HA H 4.145 0.000 1 697 109 109 ALA HB H 1.535 0.000 1 698 109 109 ALA N N 127.576 0.004 1 699 110 110 LEU H H 8.217 0.001 1 700 110 110 LEU HA H 4.224 0.016 1 701 110 110 LEU HB2 H 1.657 0.000 1 702 110 110 LEU HB3 H 1.351 0.000 1 703 110 110 LEU HG H 1.325 0.000 1 704 110 110 LEU HD1 H 0.599 0.000 2 705 110 110 LEU HD2 H 0.832 0.000 2 706 110 110 LEU N N 121.364 0.009 1 707 111 111 THR H H 8.098 0.000 1 708 111 111 THR HA H 4.063 0.000 1 709 111 111 THR HB H 3.803 0.000 1 710 111 111 THR HG2 H 0.908 0.000 1 711 111 111 THR N N 117.389 0.005 1 712 112 112 ALA H H 7.431 0.001 1 713 112 112 ALA HA H 3.823 0.004 1 714 112 112 ALA HB H 1.391 0.000 1 715 112 112 ALA N N 121.796 0.002 1 716 113 113 GLU H H 7.958 0.001 1 717 113 113 GLU HA H 4.067 0.000 1 718 113 113 GLU HB2 H 2.231 0.000 2 719 113 113 GLU HB3 H 2.231 0.000 2 720 113 113 GLU HG3 H 2.393 0.000 1 721 113 113 GLU N N 119.160 0.003 1 722 114 114 LEU H H 8.509 0.001 1 723 114 114 LEU HA H 4.065 0.000 1 724 114 114 LEU HB2 H 1.803 0.000 1 725 114 114 LEU HB3 H 1.402 0.000 1 726 114 114 LEU HG H 1.820 0.000 1 727 114 114 LEU HD1 H 0.856 0.000 2 728 114 114 LEU HD2 H 0.892 0.000 2 729 114 114 LEU N N 120.992 0.006 1 730 115 115 ALA H H 8.839 0.001 1 731 115 115 ALA HA H 4.068 0.003 1 732 115 115 ALA HB H 1.519 0.000 1 733 115 115 ALA N N 123.227 0.007 1 734 116 116 LYS H H 7.621 0.001 1 735 116 116 LYS HA H 4.333 0.000 1 736 116 116 LYS HB2 H 2.018 0.000 1 737 116 116 LYS HB3 H 1.967 0.000 1 738 116 116 LYS HG2 H 1.640 0.000 1 739 116 116 LYS HG3 H 1.517 0.000 1 740 116 116 LYS HD2 H 1.768 0.000 2 741 116 116 LYS HD3 H 1.768 0.000 2 742 116 116 LYS HE2 H 3.017 0.000 2 743 116 116 LYS HE3 H 3.017 0.000 2 744 116 116 LYS N N 117.593 0.011 1 745 117 117 LYS H H 8.071 0.000 1 746 117 117 LYS HA H 4.085 0.002 1 747 117 117 LYS HB2 H 2.023 0.000 2 748 117 117 LYS HB3 H 2.023 0.000 2 749 117 117 LYS HG2 H 1.537 0.000 1 750 117 117 LYS HD2 H 1.731 0.000 2 751 117 117 LYS HD3 H 1.731 0.000 2 752 117 117 LYS HE2 H 3.033 0.000 2 753 117 117 LYS HE3 H 3.033 0.000 2 754 117 117 LYS N N 120.934 0.005 1 755 118 118 ASN H H 7.968 0.001 1 756 118 118 ASN HA H 4.877 0.001 1 757 118 118 ASN HB2 H 3.315 0.001 1 758 118 118 ASN HB3 H 3.041 0.002 1 759 118 118 ASN HD21 H 7.215 0.001 1 760 118 118 ASN HD22 H 7.530 0.001 1 761 118 118 ASN N N 115.711 0.001 1 762 118 118 ASN ND2 N 110.946 0.016 1 763 119 119 GLY H H 7.762 0.000 1 764 119 119 GLY HA2 H 4.060 0.003 1 765 119 119 GLY HA3 H 3.760 0.000 1 766 119 119 GLY N N 106.736 0.002 1 767 120 120 TYR H H 8.257 0.001 1 768 120 120 TYR HA H 4.811 0.002 1 769 120 120 TYR HB2 H 3.282 0.000 1 770 120 120 TYR HB3 H 2.547 0.000 1 771 120 120 TYR HD1 H 7.199 0.000 3 772 120 120 TYR HD2 H 7.199 0.000 3 773 120 120 TYR HE1 H 6.945 0.000 3 774 120 120 TYR HE2 H 6.945 0.000 3 775 120 120 TYR N N 120.121 0.003 1 776 121 121 GLU H H 8.000 0.000 1 777 121 121 GLU HA H 4.137 0.000 1 778 121 121 GLU HB2 H 1.974 0.000 1 779 121 121 GLU HB3 H 1.784 0.000 1 780 121 121 GLU HG2 H 2.436 0.000 1 781 121 121 GLU HG3 H 2.417 0.000 1 782 121 121 GLU N N 118.963 0.006 1 783 122 122 GLU H H 8.255 0.001 1 784 122 122 GLU HA H 4.379 0.000 1 785 122 122 GLU HB2 H 2.185 0.000 1 786 122 122 GLU HB3 H 1.947 0.000 1 787 122 122 GLU HG2 H 2.626 0.000 1 788 122 122 GLU HG3 H 2.257 0.000 1 789 122 122 GLU N N 116.946 0.009 1 790 123 123 PRO HA H 4.742 0.000 1 791 123 123 PRO HB2 H 2.195 0.000 1 792 123 123 PRO HB3 H 1.933 0.000 1 793 123 123 PRO HG2 H 1.932 0.000 1 794 123 123 PRO HG3 H 1.541 0.000 1 795 123 123 PRO HD2 H 3.498 0.000 1 796 124 124 LEU H H 8.793 0.001 1 797 124 124 LEU HA H 3.987 0.000 1 798 124 124 LEU HB2 H 1.385 0.000 1 799 124 124 LEU HB3 H 1.936 0.000 1 800 124 124 LEU HG H 1.694 0.000 1 801 124 124 LEU HD1 H 0.512 0.000 2 802 124 124 LEU HD2 H 0.904 0.000 2 803 124 124 LEU N N 113.706 0.008 1 804 125 125 GLY H H 7.378 0.001 1 805 125 125 GLY HA2 H 3.731 0.001 1 806 125 125 GLY HA3 H 3.372 0.000 1 807 125 125 GLY N N 103.030 0.021 1 808 126 126 ASP H H 9.734 0.001 1 809 126 126 ASP HA H 4.448 0.000 1 810 126 126 ASP HB2 H 2.893 0.000 1 811 126 126 ASP HB3 H 2.659 0.000 1 812 126 126 ASP N N 115.488 0.007 1 813 127 127 LEU H H 8.497 0.001 1 814 127 127 LEU HA H 4.396 0.008 1 815 127 127 LEU HB2 H 1.414 0.000 2 816 127 127 LEU HB3 H 1.414 0.000 2 817 127 127 LEU HG H 1.234 0.000 1 818 127 127 LEU HD1 H 0.832 0.000 2 819 127 127 LEU HD2 H 0.858 0.000 2 820 127 127 LEU N N 121.774 0.008 1 821 128 128 GLN H H 7.938 0.001 1 822 128 128 GLN HA H 4.518 0.002 1 823 128 128 GLN HB2 H 1.992 0.000 1 824 128 128 GLN HB3 H 2.498 0.000 1 825 128 128 GLN HG2 H 2.506 0.000 1 826 128 128 GLN HG3 H 2.468 0.000 1 827 128 128 GLN HE21 H 6.909 0.001 1 828 128 128 GLN HE22 H 7.412 0.000 1 829 128 128 GLN N N 121.813 0.010 1 830 128 128 GLN NE2 N 113.660 0.000 1 831 129 129 THR H H 8.419 0.003 1 832 129 129 THR HA H 4.404 0.001 1 833 129 129 THR HB H 3.956 0.000 1 834 129 129 THR HG2 H 1.596 0.000 1 835 129 129 THR N N 117.989 0.022 1 836 130 130 VAL H H 7.555 0.002 1 837 130 130 VAL HA H 5.125 0.000 1 838 130 130 VAL HB H 2.006 0.000 1 839 130 130 VAL HG1 H 1.135 0.000 2 840 130 130 VAL HG2 H 0.929 0.000 2 841 130 130 VAL N N 118.491 0.020 1 842 131 131 THR H H 8.664 0.000 1 843 131 131 THR HA H 4.706 0.006 1 844 131 131 THR HB H 4.274 0.000 1 845 131 131 THR HG2 H 1.253 0.000 1 846 131 131 THR N N 121.907 0.007 1 847 132 132 ASN H H 8.993 0.001 1 848 132 132 ASN HA H 5.384 0.002 1 849 132 132 ASN HB2 H 2.716 0.009 1 850 132 132 ASN HB3 H 2.666 0.005 1 851 132 132 ASN HD21 H 7.507 0.002 1 852 132 132 ASN HD22 H 7.548 0.001 1 853 132 132 ASN N N 126.004 0.007 1 854 132 132 ASN ND2 N 112.160 0.013 1 855 133 133 LEU H H 9.208 0.001 1 856 133 133 LEU HA H 4.503 0.000 1 857 133 133 LEU HB2 H 1.412 0.000 1 858 133 133 LEU HB3 H 0.856 0.000 1 859 133 133 LEU HG H 1.349 0.000 1 860 133 133 LEU HD1 H 0.605 0.000 2 861 133 133 LEU HD2 H 0.603 0.001 2 862 133 133 LEU N N 124.480 0.008 1 863 134 134 LYS H H 8.033 0.002 1 864 134 134 LYS HA H 4.755 0.000 1 865 134 134 LYS HB2 H 1.667 0.000 1 866 134 134 LYS HB3 H 1.479 0.000 1 867 134 134 LYS HG2 H 1.268 0.000 1 868 134 134 LYS HG3 H 1.138 0.004 1 869 134 134 LYS N N 122.489 0.009 1 870 135 135 PHE H H 8.708 0.000 1 871 135 135 PHE HA H 4.789 0.000 1 872 135 135 PHE HB2 H 3.055 0.000 1 873 135 135 PHE HB3 H 2.793 0.000 1 874 135 135 PHE HD1 H 7.010 0.000 3 875 135 135 PHE HD2 H 7.010 0.000 3 876 135 135 PHE N N 125.701 0.008 1 877 136 136 GLY H H 8.852 0.001 1 878 136 136 GLY HA2 H 4.069 0.000 1 879 136 136 GLY HA3 H 3.559 0.000 1 880 136 136 GLY N N 112.364 0.020 1 881 137 137 ASN HA H 4.726 0.000 1 882 137 137 ASN HB2 H 3.053 0.000 1 883 137 137 ASN HB3 H 2.984 0.000 1 884 137 137 ASN HD21 H 7.200 0.001 1 885 137 137 ASN HD22 H 7.688 0.002 1 886 137 137 ASN ND2 N 113.563 0.013 1 887 138 138 MET H H 8.290 0.001 1 888 138 138 MET HA H 5.107 0.000 1 889 138 138 MET HB2 H 2.330 0.000 1 890 138 138 MET HB3 H 2.226 0.000 1 891 138 138 MET HG2 H 2.564 0.000 2 892 138 138 MET HG3 H 2.564 0.000 2 893 138 138 MET HE H 2.127 0.000 1 894 138 138 MET N N 122.147 0.007 1 895 139 139 LYS H H 7.912 0.001 1 896 139 139 LYS HA H 4.744 0.000 1 897 139 139 LYS HB2 H 1.955 0.000 1 898 139 139 LYS HB3 H 1.513 0.000 1 899 139 139 LYS HG2 H 1.458 0.000 1 900 139 139 LYS HG3 H 1.326 0.003 1 901 139 139 LYS HD2 H 1.661 0.000 2 902 139 139 LYS HD3 H 1.661 0.000 2 903 139 139 LYS HE2 H 2.950 0.000 2 904 139 139 LYS HE3 H 2.950 0.000 2 905 139 139 LYS N N 126.104 0.030 1 906 140 140 VAL H H 8.639 0.001 1 907 140 140 VAL HA H 4.666 0.003 1 908 140 140 VAL HB H 1.924 0.000 1 909 140 140 VAL HG1 H 0.828 0.000 2 910 140 140 VAL HG2 H 0.846 0.000 2 911 140 140 VAL N N 121.405 0.020 1 912 141 141 GLU H H 9.505 0.001 1 913 141 141 GLU HA H 5.792 0.001 1 914 141 141 GLU HB2 H 2.442 0.000 1 915 141 141 GLU HB3 H 2.356 0.000 1 916 141 141 GLU HG2 H 2.397 0.000 1 917 141 141 GLU HG3 H 2.169 0.000 1 918 141 141 GLU N N 128.882 0.004 1 919 142 142 THR H H 9.591 0.001 1 920 142 142 THR HA H 5.428 0.019 1 921 142 142 THR HB H 4.412 0.002 1 922 142 142 THR HG2 H 1.094 0.000 1 923 142 142 THR N N 118.301 0.008 1 924 143 143 PHE H H 8.720 0.002 1 925 143 143 PHE HA H 6.021 0.004 1 926 143 143 PHE HB2 H 3.390 0.000 1 927 143 143 PHE HB3 H 2.844 0.000 1 928 143 143 PHE HD1 H 7.188 0.000 3 929 143 143 PHE HD2 H 7.188 0.000 3 930 143 143 PHE HE1 H 6.956 0.000 3 931 143 143 PHE HE2 H 6.956 0.000 3 932 143 143 PHE N N 121.244 0.011 1 933 144 144 TYR H H 8.833 0.001 1 934 144 144 TYR HA H 5.258 0.000 1 935 144 144 TYR HB2 H 3.058 0.000 1 936 144 144 TYR HB3 H 2.905 0.000 1 937 144 144 TYR HD1 H 7.181 0.000 3 938 144 144 TYR HD2 H 7.181 0.000 3 939 144 144 TYR N N 130.283 0.005 1 940 145 145 PRO HD2 H 4.373 0.000 1 941 146 146 GLY HA2 H 4.428 0.000 1 942 146 146 GLY HA3 H 2.807 0.000 1 943 147 147 LYS H H 7.899 0.002 1 944 147 147 LYS HA H 4.040 0.001 1 945 147 147 LYS HB2 H 1.246 0.000 2 946 147 147 LYS HB3 H 1.246 0.000 2 947 147 147 LYS HG2 H 1.408 0.000 1 948 147 147 LYS HG3 H 1.230 0.000 1 949 147 147 LYS HD2 H 0.914 0.000 1 950 147 147 LYS HD3 H 0.262 0.000 1 951 147 147 LYS HE2 H 2.711 0.000 2 952 147 147 LYS HE3 H 2.711 0.000 2 953 147 147 LYS N N 112.433 0.021 1 954 148 148 GLY H H 7.906 0.000 1 955 148 148 GLY HA2 H 2.848 0.000 1 956 148 148 GLY HA3 H 3.554 0.011 1 957 148 148 GLY N N 106.057 0.010 1 958 149 149 HIS H H 6.730 0.003 1 959 149 149 HIS HA H 3.048 0.003 1 960 149 149 HIS HB2 H 2.687 0.000 1 961 149 149 HIS HB3 H 2.643 0.000 1 962 149 149 HIS HD2 H 5.344 0.000 1 963 149 149 HIS N N 132.941 0.024 1 964 150 150 THR H H 7.383 0.001 1 965 150 150 THR HA H 4.671 0.000 1 966 150 150 THR HB H 4.352 0.000 1 967 150 150 THR HG2 H 0.407 0.000 1 968 150 150 THR N N 102.648 0.009 1 969 151 151 GLU H H 9.770 0.000 1 970 151 151 GLU HA H 3.516 0.000 1 971 151 151 GLU HB2 H 2.222 0.000 1 972 151 151 GLU HB3 H 1.821 0.000 1 973 151 151 GLU HG2 H 2.188 0.000 1 974 151 151 GLU HG3 H 1.842 0.000 1 975 151 151 GLU N N 119.777 0.016 1 976 152 152 ASP H H 9.588 0.001 1 977 152 152 ASP HA H 4.457 0.000 1 978 152 152 ASP HB2 H 2.841 0.000 1 979 152 152 ASP HB3 H 1.932 0.000 1 980 152 152 ASP N N 111.058 0.015 1 981 153 153 ASN H H 6.489 0.000 1 982 153 153 ASN HA H 4.665 0.014 1 983 153 153 ASN HB2 H 3.036 0.002 1 984 153 153 ASN HB3 H 2.489 0.006 1 985 153 153 ASN HD21 H 6.108 0.002 1 986 153 153 ASN HD22 H 9.555 0.002 1 987 153 153 ASN N N 116.058 0.004 1 988 153 153 ASN ND2 N 116.658 0.036 1 989 154 154 ILE H H 8.284 0.003 1 990 154 154 ILE HA H 5.407 0.004 1 991 154 154 ILE HB H 2.091 0.003 1 992 154 154 ILE HG12 H 1.409 0.000 1 993 154 154 ILE HG13 H 1.225 0.000 1 994 154 154 ILE HG2 H 1.281 0.000 1 995 154 154 ILE HD1 H 0.832 0.000 1 996 154 154 ILE N N 113.398 0.039 1 997 155 155 VAL H H 9.176 0.002 1 998 155 155 VAL HA H 5.105 0.000 1 999 155 155 VAL HB H 2.522 0.001 1 1000 155 155 VAL HG1 H 1.084 0.000 2 1001 155 155 VAL HG2 H 1.338 0.000 2 1002 155 155 VAL N N 112.591 0.010 1 1003 156 156 VAL H H 7.947 0.000 1 1004 156 156 VAL HA H 5.104 0.000 1 1005 156 156 VAL HB H 1.912 0.000 1 1006 156 156 VAL HG1 H 0.922 0.000 2 1007 156 156 VAL N N 118.219 0.002 1 1008 157 157 TRP H H 10.219 0.001 1 1009 157 157 TRP HA H 5.532 0.003 1 1010 157 157 TRP HB2 H 3.080 0.001 1 1011 157 157 TRP HB3 H 2.494 0.000 1 1012 157 157 TRP HD1 H 6.941 0.005 1 1013 157 157 TRP HE1 H 10.374 0.002 1 1014 157 157 TRP HE3 H 6.914 0.000 1 1015 157 157 TRP HZ2 H 7.615 0.000 1 1016 157 157 TRP HZ3 H 6.528 0.000 1 1017 157 157 TRP HH2 H 7.216 0.000 1 1018 157 157 TRP N N 131.486 0.007 1 1019 157 157 TRP NE1 N 127.909 0.015 1 1020 158 158 LEU H H 7.977 0.001 1 1021 158 158 LEU HA H 5.177 0.000 1 1022 158 158 LEU HB2 H 1.851 0.000 1 1023 158 158 LEU HB3 H 1.800 0.000 1 1024 158 158 LEU HG H 1.667 0.000 1 1025 158 158 LEU HD1 H 0.836 0.000 2 1026 158 158 LEU HD2 H 0.954 0.000 2 1027 158 158 LEU N N 125.802 0.027 1 1028 159 159 PRO HA H 3.678 0.000 1 1029 159 159 PRO HB2 H 2.616 0.000 1 1030 159 159 PRO HB3 H 2.067 0.000 1 1031 159 159 PRO HG2 H 2.210 0.000 1 1032 159 159 PRO HG3 H 1.815 0.000 1 1033 159 159 PRO HD2 H 4.024 0.000 1 1034 159 159 PRO HD3 H 3.566 0.000 1 1035 160 160 GLN H H 8.816 0.002 1 1036 160 160 GLN HA H 3.931 0.001 1 1037 160 160 GLN HB2 H 1.513 0.000 1 1038 160 160 GLN HB3 H 1.452 0.000 1 1039 160 160 GLN HG2 H 2.413 0.001 1 1040 160 160 GLN HG3 H 2.029 0.008 1 1041 160 160 GLN HE21 H 7.378 0.000 1 1042 160 160 GLN HE22 H 7.814 0.001 1 1043 160 160 GLN N N 114.343 0.010 1 1044 160 160 GLN NE2 N 114.236 0.014 1 1045 161 161 TYR H H 6.799 0.001 1 1046 161 161 TYR HA H 4.700 0.001 1 1047 161 161 TYR HB2 H 2.035 0.000 1 1048 161 161 TYR HB3 H 3.284 0.000 1 1049 161 161 TYR HD1 H 7.009 0.000 3 1050 161 161 TYR HD2 H 7.009 0.000 3 1051 161 161 TYR N N 112.531 0.009 1 1052 162 162 ASN H H 7.510 0.001 1 1053 162 162 ASN HA H 3.359 0.000 1 1054 162 162 ASN HB2 H 3.040 0.003 1 1055 162 162 ASN HB3 H 3.376 0.008 1 1056 162 162 ASN HD21 H 6.809 0.002 1 1057 162 162 ASN HD22 H 7.320 0.002 1 1058 162 162 ASN N N 116.732 0.006 1 1059 162 162 ASN ND2 N 110.338 0.019 1 1060 163 163 ILE H H 6.215 0.001 1 1061 163 163 ILE HA H 4.521 0.001 1 1062 163 163 ILE HB H 1.360 0.000 1 1063 163 163 ILE HG12 H 0.845 0.000 1 1064 163 163 ILE HG13 H 1.807 0.000 1 1065 163 163 ILE HG2 H 0.635 0.000 1 1066 163 163 ILE HD1 H 0.667 0.000 1 1067 163 163 ILE N N 114.925 0.008 1 1068 164 164 LEU H H 8.894 0.001 1 1069 164 164 LEU HA H 5.310 0.006 1 1070 164 164 LEU HB2 H 1.630 0.000 1 1071 164 164 LEU HB3 H 2.290 0.000 1 1072 164 164 LEU HG H 1.369 0.000 1 1073 164 164 LEU HD1 H 0.981 0.000 2 1074 164 164 LEU HD2 H 0.919 0.000 2 1075 164 164 LEU N N 127.285 0.005 1 1076 165 165 VAL H H 10.418 0.000 1 1077 165 165 VAL HA H 4.300 0.002 1 1078 165 165 VAL HB H 2.523 0.000 1 1079 165 165 VAL HG1 H 0.899 0.000 2 1080 165 165 VAL HG2 H 0.974 0.000 2 1081 165 165 VAL N N 129.101 0.003 1 1082 166 166 GLY H H 8.521 0.001 1 1083 166 166 GLY HA2 H 3.979 0.005 1 1084 166 166 GLY HA3 H 3.263 0.000 1 1085 166 166 GLY N N 114.586 0.011 1 1086 167 167 GLY H H 7.852 0.001 1 1087 167 167 GLY HA2 H 4.369 0.000 1 1088 167 167 GLY HA3 H 3.794 0.001 1 1089 167 167 GLY N N 106.121 0.003 1 1090 168 168 CYS H H 8.316 0.001 1 1091 168 168 CYS HA H 4.376 0.004 1 1092 168 168 CYS HB2 H 1.861 0.000 1 1093 168 168 CYS HB3 H 2.467 0.000 1 1094 168 168 CYS N N 125.645 0.008 1 1095 169 169 LEU H H 6.669 0.001 1 1096 169 169 LEU HA H 3.933 0.003 1 1097 169 169 LEU HB2 H 1.827 0.000 1 1098 169 169 LEU HB3 H 1.416 0.000 1 1099 169 169 LEU HG H 1.916 0.000 1 1100 169 169 LEU HD1 H 0.675 0.000 2 1101 169 169 LEU HD2 H 0.701 0.000 2 1102 169 169 LEU N N 115.988 0.005 1 1103 170 170 VAL H H 7.599 0.001 1 1104 170 170 VAL HA H 4.447 0.004 1 1105 170 170 VAL HB H 1.850 0.000 1 1106 170 170 VAL HG1 H 0.916 0.000 2 1107 170 170 VAL HG2 H 0.831 0.000 2 1108 170 170 VAL N N 113.878 0.013 1 1109 171 171 LYS H H 8.493 0.001 1 1110 171 171 LYS HA H 4.725 0.002 1 1111 171 171 LYS HB2 H 1.946 0.000 1 1112 171 171 LYS HB3 H 1.841 0.000 1 1113 171 171 LYS HG2 H 1.604 0.000 1 1114 171 171 LYS HG3 H 1.393 0.000 1 1115 171 171 LYS N N 124.858 0.010 1 1116 172 172 SER H H 8.297 0.000 1 1117 172 172 SER HA H 4.553 0.005 1 1118 172 172 SER HB2 H 4.574 0.000 1 1119 172 172 SER HB3 H 4.225 0.000 1 1120 172 172 SER N N 112.510 0.006 1 1121 173 173 THR H H 8.387 0.001 1 1122 173 173 THR HA H 3.155 0.001 1 1123 173 173 THR HB H 4.074 0.000 1 1124 173 173 THR HG2 H 1.100 0.000 1 1125 173 173 THR N N 113.933 0.004 1 1126 174 174 SER H H 7.966 0.003 1 1127 174 174 SER HA H 4.295 0.001 1 1128 174 174 SER HB2 H 4.050 0.000 1 1129 174 174 SER HB3 H 3.915 0.000 1 1130 174 174 SER N N 113.099 0.047 1 1131 175 175 ALA H H 7.742 0.001 1 1132 175 175 ALA HA H 4.524 0.005 1 1133 175 175 ALA HB H 1.768 0.000 1 1134 175 175 ALA N N 126.194 0.022 1 1135 176 176 LYS H H 8.921 0.004 1 1136 176 176 LYS HA H 4.569 0.002 1 1137 176 176 LYS HB2 H 2.094 0.001 1 1138 176 176 LYS HB3 H 1.796 0.000 1 1139 176 176 LYS HG2 H 1.582 0.000 1 1140 176 176 LYS HG3 H 1.544 0.003 1 1141 176 176 LYS N N 121.812 0.021 1 1142 177 177 ASP H H 7.875 0.001 1 1143 177 177 ASP HA H 4.703 0.000 1 1144 177 177 ASP HB2 H 3.130 0.001 1 1145 177 177 ASP HB3 H 2.832 0.001 1 1146 177 177 ASP N N 116.348 0.011 1 1147 178 178 LEU H H 8.442 0.001 1 1148 178 178 LEU HA H 3.979 0.001 1 1149 178 178 LEU HB2 H 1.684 0.000 1 1150 178 178 LEU HB3 H 1.613 0.000 1 1151 178 178 LEU HG H 1.486 0.000 1 1152 178 178 LEU HD1 H 0.702 0.000 2 1153 178 178 LEU HD2 H 0.040 0.000 2 1154 178 178 LEU N N 115.723 0.007 1 1155 179 179 GLY H H 8.899 0.000 1 1156 179 179 GLY HA2 H 4.194 0.000 1 1157 179 179 GLY HA3 H 3.791 0.000 1 1158 179 179 GLY N N 112.089 0.002 1 1159 180 180 ASN HA H 4.736 0.000 1 1160 180 180 ASN HB2 H 3.127 0.001 1 1161 180 180 ASN HB3 H 2.885 0.005 1 1162 180 180 ASN HD21 H 7.011 0.001 1 1163 180 180 ASN HD22 H 7.577 0.001 1 1164 180 180 ASN ND2 N 111.572 0.029 1 1165 181 181 VAL H H 8.808 0.001 1 1166 181 181 VAL HA H 4.744 0.011 1 1167 181 181 VAL HB H 2.690 0.000 1 1168 181 181 VAL HG1 H 1.005 0.000 2 1169 181 181 VAL HG2 H 0.967 0.000 2 1170 181 181 VAL N N 121.820 0.012 1 1171 182 182 ALA H H 8.188 0.000 1 1172 182 182 ALA HA H 4.131 0.000 1 1173 182 182 ALA HB H 1.530 0.000 1 1174 182 182 ALA N N 126.693 0.001 1 1175 183 183 ASP H H 7.829 0.000 1 1176 183 183 ASP HA H 4.947 0.001 1 1177 183 183 ASP HB2 H 3.132 0.000 1 1178 183 183 ASP HB3 H 2.682 0.000 1 1179 183 183 ASP N N 113.742 0.004 1 1180 184 184 ALA H H 6.946 0.000 1 1181 184 184 ALA HA H 4.351 0.000 1 1182 184 184 ALA HB H 1.555 0.000 1 1183 184 184 ALA N N 119.889 0.002 1 1184 185 185 TYR H H 8.898 0.000 1 1185 185 185 TYR HA H 4.594 0.000 1 1186 185 185 TYR HB2 H 3.052 0.000 1 1187 185 185 TYR HB3 H 2.438 0.000 1 1188 185 185 TYR HD1 H 6.885 0.000 3 1189 185 185 TYR HD2 H 6.885 0.000 3 1190 185 185 TYR N N 121.531 0.001 1 1191 186 186 VAL H H 8.684 0.001 1 1192 186 186 VAL HA H 4.106 0.000 1 1193 186 186 VAL HB H 2.311 0.000 1 1194 186 186 VAL HG1 H 1.155 0.000 2 1195 186 186 VAL HG2 H 1.121 0.000 2 1196 186 186 VAL N N 119.310 0.010 1 1197 187 187 ASN H H 8.909 0.001 1 1198 187 187 ASN HA H 4.744 0.006 1 1199 187 187 ASN HB2 H 2.985 0.001 2 1200 187 187 ASN HB3 H 2.985 0.001 2 1201 187 187 ASN HD21 H 7.068 0.000 1 1202 187 187 ASN HD22 H 7.736 0.000 1 1203 187 187 ASN N N 117.110 0.003 1 1204 187 187 ASN ND2 N 113.267 0.005 1 1205 188 188 GLU H H 7.878 0.002 1 1206 188 188 GLU HA H 4.511 0.001 1 1207 188 188 GLU HB2 H 2.234 0.000 1 1208 188 188 GLU HB3 H 1.834 0.000 1 1209 188 188 GLU HG2 H 2.413 0.000 1 1210 188 188 GLU HG3 H 2.313 0.000 1 1211 188 188 GLU N N 119.536 0.054 1 1212 189 189 TRP H H 7.909 0.001 1 1213 189 189 TRP HA H 4.730 0.006 1 1214 189 189 TRP HB2 H 3.623 0.000 1 1215 189 189 TRP HB3 H 3.477 0.000 1 1216 189 189 TRP HD1 H 7.449 0.001 1 1217 189 189 TRP HE1 H 11.086 0.003 1 1218 189 189 TRP HE3 H 7.229 0.000 1 1219 189 189 TRP HZ2 H 7.454 0.000 1 1220 189 189 TRP HH2 H 7.585 0.000 1 1221 189 189 TRP N N 122.106 0.025 1 1222 189 189 TRP NE1 N 129.828 0.023 1 1223 190 190 SER H H 8.618 0.000 1 1224 190 190 SER HA H 4.003 0.000 1 1225 190 190 SER HB2 H 3.899 0.000 2 1226 190 190 SER HB3 H 3.899 0.000 2 1227 190 190 SER N N 113.433 0.005 1 1228 191 191 THR H H 7.631 0.000 1 1229 191 191 THR HA H 4.007 0.000 1 1230 191 191 THR HB H 4.405 0.000 1 1231 191 191 THR HG2 H 1.333 0.000 1 1232 191 191 THR N N 120.686 0.003 1 1233 192 192 SER H H 8.447 0.000 1 1234 192 192 SER HA H 4.229 0.002 1 1235 192 192 SER HB2 H 4.124 0.000 1 1236 192 192 SER HB3 H 3.171 0.000 1 1237 192 192 SER HG H 5.303 0.000 1 1238 192 192 SER N N 120.119 0.002 1 1239 193 193 ILE H H 8.174 0.001 1 1240 193 193 ILE HA H 3.725 0.001 1 1241 193 193 ILE HB H 2.373 0.000 1 1242 193 193 ILE HG12 H 1.549 0.000 1 1243 193 193 ILE HG13 H 1.745 0.000 1 1244 193 193 ILE HG2 H 0.981 0.000 1 1245 193 193 ILE HD1 H 1.032 0.000 1 1246 193 193 ILE N N 120.774 0.009 1 1247 194 194 GLU H H 8.646 0.001 1 1248 194 194 GLU HA H 4.038 0.002 1 1249 194 194 GLU HB2 H 2.377 0.000 1 1250 194 194 GLU HB3 H 2.103 0.000 1 1251 194 194 GLU HG2 H 2.232 0.000 1 1252 194 194 GLU HG3 H 2.547 0.000 1 1253 194 194 GLU N N 121.856 0.007 1 1254 195 195 ASN H H 8.657 0.001 1 1255 195 195 ASN HA H 4.541 0.001 1 1256 195 195 ASN HB2 H 3.391 0.001 1 1257 195 195 ASN HB3 H 2.851 0.001 1 1258 195 195 ASN HD21 H 6.856 0.000 1 1259 195 195 ASN HD22 H 7.934 0.001 1 1260 195 195 ASN N N 118.203 0.010 1 1261 195 195 ASN ND2 N 111.326 0.012 1 1262 196 196 VAL H H 7.735 0.000 1 1263 196 196 VAL HA H 3.589 0.000 1 1264 196 196 VAL HB H 2.684 0.000 1 1265 196 196 VAL HG1 H 1.241 0.000 2 1266 196 196 VAL HG2 H 1.155 0.000 2 1267 196 196 VAL N N 121.941 0.010 1 1268 197 197 LEU H H 8.165 0.001 1 1269 197 197 LEU HA H 4.008 0.000 1 1270 197 197 LEU HB2 H 2.014 0.000 1 1271 197 197 LEU HB3 H 1.512 0.000 1 1272 197 197 LEU HG H 1.689 0.000 1 1273 197 197 LEU HD1 H 0.970 0.000 2 1274 197 197 LEU HD2 H 0.888 0.000 2 1275 197 197 LEU N N 118.994 0.009 1 1276 198 198 LYS H H 8.018 0.001 1 1277 198 198 LYS HA H 3.949 0.000 1 1278 198 198 LYS HB2 H 1.779 0.000 2 1279 198 198 LYS HB3 H 1.779 0.000 2 1280 198 198 LYS HG2 H 1.606 0.000 1 1281 198 198 LYS HG3 H 1.426 0.000 1 1282 198 198 LYS HE2 H 2.967 0.000 2 1283 198 198 LYS HE3 H 2.967 0.000 2 1284 198 198 LYS N N 115.303 0.018 1 1285 199 199 ARG H H 7.081 0.001 1 1286 199 199 ARG HA H 3.598 0.002 1 1287 199 199 ARG HB2 H 0.949 0.000 1 1288 199 199 ARG HB3 H 0.459 0.000 1 1289 199 199 ARG HG2 H 0.719 0.000 1 1290 199 199 ARG HG3 H -0.252 0.000 1 1291 199 199 ARG HD3 H 1.224 0.000 1 1292 199 199 ARG N N 119.406 0.050 1 1293 200 200 TYR H H 7.239 0.000 1 1294 200 200 TYR HA H 4.412 0.000 1 1295 200 200 TYR HB2 H 2.221 0.000 1 1296 200 200 TYR HB3 H 1.708 0.000 1 1297 200 200 TYR HD1 H 6.069 0.000 3 1298 200 200 TYR HD2 H 6.069 0.000 3 1299 200 200 TYR N N 118.623 0.004 1 1300 201 201 ARG H H 7.869 0.001 1 1301 201 201 ARG HA H 4.252 0.001 1 1302 201 201 ARG HB2 H 1.875 0.000 1 1303 201 201 ARG HB3 H 1.744 0.000 1 1304 201 201 ARG HG2 H 1.628 0.000 2 1305 201 201 ARG HG3 H 1.628 0.000 2 1306 201 201 ARG HD2 H 3.210 0.000 2 1307 201 201 ARG HD3 H 3.210 0.000 2 1308 201 201 ARG N N 119.241 0.019 1 1309 202 202 ASN H H 8.525 0.001 1 1310 202 202 ASN HA H 4.960 0.001 1 1311 202 202 ASN HB2 H 2.910 0.000 1 1312 202 202 ASN HB3 H 2.812 0.000 1 1313 202 202 ASN HD21 H 6.928 0.000 1 1314 202 202 ASN HD22 H 7.616 0.000 1 1315 202 202 ASN N N 118.170 0.011 1 1316 202 202 ASN ND2 N 112.844 0.003 1 1317 203 203 ILE H H 8.248 0.001 1 1318 203 203 ILE HA H 4.074 0.001 1 1319 203 203 ILE HB H 1.680 0.000 1 1320 203 203 ILE HG12 H 1.680 0.000 2 1321 203 203 ILE HG13 H 0.964 0.000 1 1322 203 203 ILE HG2 H 0.941 0.000 1 1323 203 203 ILE HD1 H 0.960 0.000 1 1324 203 203 ILE N N 120.778 0.007 1 1325 204 204 ASN H H 9.389 0.001 1 1326 204 204 ASN HA H 5.113 0.003 1 1327 204 204 ASN HB2 H 2.966 0.006 1 1328 204 204 ASN HB3 H 2.932 0.007 1 1329 204 204 ASN HD21 H 7.054 0.001 1 1330 204 204 ASN HD22 H 7.389 0.001 1 1331 204 204 ASN N N 126.668 0.001 1 1332 204 204 ASN ND2 N 111.199 0.008 1 1333 205 205 ALA H H 7.416 0.000 1 1334 205 205 ALA HA H 4.979 0.001 1 1335 205 205 ALA HB H 1.365 0.000 1 1336 205 205 ALA N N 118.574 0.001 1 1337 206 206 VAL H H 8.744 0.000 1 1338 206 206 VAL HA H 5.295 0.002 1 1339 206 206 VAL HB H 1.890 0.000 1 1340 206 206 VAL HG1 H 0.906 0.000 2 1341 206 206 VAL HG2 H 0.817 0.000 2 1342 206 206 VAL N N 119.971 0.004 1 1343 207 207 VAL H H 8.961 0.003 1 1344 207 207 VAL HA H 4.607 0.000 1 1345 207 207 VAL HB H 2.222 0.000 1 1346 207 207 VAL HG1 H 0.852 0.000 2 1347 207 207 VAL HG2 H 0.929 0.000 2 1348 207 207 VAL N N 126.612 0.012 1 1349 208 208 PRO HA H 4.822 0.000 1 1350 208 208 PRO HB2 H 1.685 0.000 1 1351 208 208 PRO HB3 H 2.153 0.000 1 1352 208 208 PRO HG3 H 1.296 0.000 1 1353 208 208 PRO HD2 H 3.541 0.000 1 1354 208 208 PRO HD3 H 3.932 0.000 1 1355 209 209 GLY H H 7.185 0.002 1 1356 209 209 GLY HA2 H 4.725 0.000 1 1357 209 209 GLY HA3 H 3.614 0.000 1 1358 209 209 GLY N N 108.324 0.016 1 1359 210 210 HIS H H 7.718 0.001 1 1360 210 210 HIS HA H 4.557 0.000 1 1361 210 210 HIS HB2 H 3.338 0.002 1 1362 210 210 HIS HB3 H 2.954 0.001 1 1363 210 210 HIS HD2 H 7.083 0.000 1 1364 210 210 HIS N N 115.219 0.004 1 1365 211 211 GLY H H 9.309 0.001 1 1366 211 211 GLY HA2 H 4.572 0.010 1 1367 211 211 GLY HA3 H 3.848 0.000 1 1368 211 211 GLY N N 112.277 0.007 1 1369 212 212 GLU H H 8.286 0.000 1 1370 212 212 GLU HA H 4.246 0.002 1 1371 212 212 GLU HB2 H 2.120 0.000 1 1372 212 212 GLU HB3 H 2.042 0.000 1 1373 212 212 GLU HG2 H 2.468 0.000 2 1374 212 212 GLU HG3 H 2.468 0.000 2 1375 212 212 GLU N N 117.991 0.023 1 1376 213 213 VAL H H 8.368 0.000 1 1377 213 213 VAL HA H 3.909 0.001 1 1378 213 213 VAL HB H 2.098 0.000 1 1379 213 213 VAL HG1 H 1.193 0.000 2 1380 213 213 VAL HG2 H 1.087 0.000 2 1381 213 213 VAL N N 120.850 0.001 1 1382 214 214 GLY H H 8.151 0.000 1 1383 214 214 GLY HA2 H 4.712 0.002 1 1384 214 214 GLY HA3 H 3.848 0.001 1 1385 214 214 GLY N N 114.148 0.001 1 1386 215 215 ASP H H 8.412 0.000 1 1387 215 215 ASP HA H 4.912 0.000 1 1388 215 215 ASP HB2 H 3.620 0.000 1 1389 215 215 ASP HB3 H 2.818 0.001 1 1390 215 215 ASP N N 127.915 0.003 1 1391 216 216 LYS H H 8.683 0.002 1 1392 216 216 LYS HA H 3.963 0.000 1 1393 216 216 LYS HB2 H 2.010 0.000 1 1394 216 216 LYS HB3 H 1.909 0.000 1 1395 216 216 LYS HG2 H 1.637 0.000 1 1396 216 216 LYS HG3 H 1.413 0.000 1 1397 216 216 LYS HD2 H 1.810 0.000 2 1398 216 216 LYS HD3 H 1.810 0.000 2 1399 216 216 LYS HE2 H 3.032 0.000 2 1400 216 216 LYS HE3 H 3.032 0.000 2 1401 216 216 LYS N N 117.818 0.012 1 1402 217 217 GLY H H 9.272 0.000 1 1403 217 217 GLY HA2 H 4.235 0.000 1 1404 217 217 GLY HA3 H 3.961 0.002 1 1405 217 217 GLY N N 108.618 0.000 1 1406 218 218 LEU H H 8.521 0.001 1 1407 218 218 LEU HA H 4.269 0.005 1 1408 218 218 LEU HB2 H 1.984 0.000 1 1409 218 218 LEU HG H 2.261 0.000 1 1410 218 218 LEU HD1 H 1.083 0.000 2 1411 218 218 LEU HD2 H 1.110 0.000 2 1412 218 218 LEU N N 121.720 0.003 1 1413 219 219 LEU H H 8.048 0.003 1 1414 219 219 LEU HA H 4.045 0.000 1 1415 219 219 LEU HB2 H 2.291 0.000 1 1416 219 219 LEU HB3 H 1.530 0.000 1 1417 219 219 LEU HG H 1.765 0.000 1 1418 219 219 LEU HD1 H 1.105 0.000 2 1419 219 219 LEU HD2 H 0.983 0.000 2 1420 219 219 LEU N N 120.683 0.014 1 1421 220 220 LEU H H 6.983 0.001 1 1422 220 220 LEU HA H 4.088 0.001 1 1423 220 220 LEU HB2 H 1.888 0.000 2 1424 220 220 LEU HB3 H 1.888 0.000 2 1425 220 220 LEU HG H 1.823 0.000 1 1426 220 220 LEU HD1 H 0.997 0.000 2 1427 220 220 LEU HD2 H 0.918 0.000 2 1428 220 220 LEU N N 118.651 0.005 1 1429 221 221 HIS H H 8.838 0.001 1 1430 221 221 HIS HA H 4.523 0.000 1 1431 221 221 HIS HB2 H 3.367 0.000 1 1432 221 221 HIS HB3 H 3.203 0.000 1 1433 221 221 HIS HD2 H 6.978 0.000 1 1434 221 221 HIS N N 119.171 0.007 1 1435 222 222 THR H H 7.685 0.001 1 1436 222 222 THR HA H 4.461 0.000 1 1437 222 222 THR HB H 3.372 0.000 1 1438 222 222 THR HG1 H 5.316 0.000 1 1439 222 222 THR HG2 H 1.207 0.000 1 1440 222 222 THR N N 114.527 0.007 1 1441 223 223 LEU H H 7.477 0.000 1 1442 223 223 LEU HA H 3.911 0.000 1 1443 223 223 LEU HB2 H 2.118 0.000 1 1444 223 223 LEU HB3 H 1.437 0.000 1 1445 223 223 LEU HG H 1.853 0.000 1 1446 223 223 LEU HD1 H 0.897 0.000 2 1447 223 223 LEU HD2 H 0.992 0.000 2 1448 223 223 LEU N N 118.323 0.005 1 1449 224 224 ASP H H 7.711 0.000 1 1450 224 224 ASP HA H 4.349 0.001 1 1451 224 224 ASP HB2 H 2.922 0.000 1 1452 224 224 ASP HB3 H 2.672 0.000 1 1453 224 224 ASP N N 119.959 0.003 1 1454 225 225 LEU H H 7.408 0.001 1 1455 225 225 LEU HA H 3.984 0.000 1 1456 225 225 LEU HB2 H 1.740 0.000 1 1457 225 225 LEU HB3 H 1.035 0.000 1 1458 225 225 LEU HG H 1.229 0.000 1 1459 225 225 LEU HD1 H 0.337 0.000 2 1460 225 225 LEU HD2 H 0.533 0.000 2 1461 225 225 LEU N N 118.489 0.007 1 1462 226 226 LEU H H 7.080 0.000 1 1463 226 226 LEU HA H 4.044 0.000 1 1464 226 226 LEU HB2 H 1.614 0.000 1 1465 226 226 LEU HB3 H 1.614 0.000 1 1466 226 226 LEU HG H 1.091 0.000 1 1467 226 226 LEU HD1 H 0.161 0.000 2 1468 226 226 LEU HD2 H 0.557 0.000 2 1469 226 226 LEU N N 119.224 0.006 1 1470 227 227 LYS H H 7.069 0.001 1 1471 227 227 LYS HA H 4.040 0.000 1 1472 227 227 LYS HB2 H 1.834 0.000 2 1473 227 227 LYS HB3 H 1.834 0.000 2 1474 227 227 LYS HG2 H 1.604 0.000 1 1475 227 227 LYS HG3 H 1.500 0.000 1 1476 227 227 LYS HD2 H 1.731 0.000 2 1477 227 227 LYS HD3 H 1.731 0.000 2 1478 227 227 LYS HE2 H 2.999 0.000 2 1479 227 227 LYS HE3 H 2.999 0.000 2 1480 227 227 LYS N N 125.680 0.012 1 stop_ save_