data_15848 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Putative N-Acetyl Transferase YhhK from E. coli Bound to Coenzyme A: Northeast Structural Genomics Consortium Target ET106 ; _BMRB_accession_number 15848 _BMRB_flat_file_name bmr15848.str _Entry_type new _Submission_date 2008-06-30 _Accession_date 2008-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Yee Adelinda . . 3 Arrowsmith Cheryl H. . 4 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 645 "13C chemical shifts" 388 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-19 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'Solution NMR Structure of Putative N-Acetyl Transferase YhhK from E. coli Bound to Coenzyme A' _Citation_status 'in preparation' _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Yee Adelinda . . 3 Arrowsmith Cheryl H. . 4 Kennedy Michael A. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YhhK_CoA loop_ _Mol_system_component_name _Mol_label YhhK $YhhK CoA $COA stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _Details 'CoA is bound to the protein' save_ ######################## # Monomeric polymers # ######################## save_YhhK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YhhK _Mol_thiol_state 'all free' loop_ _Biological_function 'Putative N-Acetyl Transferase' stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MKLTIIRLEKFSDQDRIDLQ KIWPEYSPSSLQVDDNHRIY AARFNERLLAAVRVTLSGTE GALDSLRVREVTRRRGVGQY LLEEVLRNNPGVSCWWMADA GVEDRGVMTAFMQALGFTTQ QGGWEKCG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LEU 4 THR 5 ILE 6 ILE 7 ARG 8 LEU 9 GLU 10 LYS 11 PHE 12 SER 13 ASP 14 GLN 15 ASP 16 ARG 17 ILE 18 ASP 19 LEU 20 GLN 21 LYS 22 ILE 23 TRP 24 PRO 25 GLU 26 TYR 27 SER 28 PRO 29 SER 30 SER 31 LEU 32 GLN 33 VAL 34 ASP 35 ASP 36 ASN 37 HIS 38 ARG 39 ILE 40 TYR 41 ALA 42 ALA 43 ARG 44 PHE 45 ASN 46 GLU 47 ARG 48 LEU 49 LEU 50 ALA 51 ALA 52 VAL 53 ARG 54 VAL 55 THR 56 LEU 57 SER 58 GLY 59 THR 60 GLU 61 GLY 62 ALA 63 LEU 64 ASP 65 SER 66 LEU 67 ARG 68 VAL 69 ARG 70 GLU 71 VAL 72 THR 73 ARG 74 ARG 75 ARG 76 GLY 77 VAL 78 GLY 79 GLN 80 TYR 81 LEU 82 LEU 83 GLU 84 GLU 85 VAL 86 LEU 87 ARG 88 ASN 89 ASN 90 PRO 91 GLY 92 VAL 93 SER 94 CYS 95 TRP 96 TRP 97 MET 98 ALA 99 ASP 100 ALA 101 GLY 102 VAL 103 GLU 104 ASP 105 ARG 106 GLY 107 VAL 108 MET 109 THR 110 ALA 111 PHE 112 MET 113 GLN 114 ALA 115 LEU 116 GLY 117 PHE 118 THR 119 THR 120 GLN 121 GLN 122 GLY 123 GLY 124 TRP 125 GLU 126 LYS 127 CYS 128 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 2K5T "Solution Nmr Structure Of Putative N-Acetyl Transferase Yhhk From E. Coli Bound To Coenzyme A: Northeast Structural Genomics Co" 100.00 128 100.00 100.00 2.34e-88 PDB 4CRY "Direct Visualisation Of Strain-induced Protein Post- Translational Modification" 99.22 137 99.21 99.21 2.61e-87 PDB 4CRZ "Direct Visualisation Of Strain-induced Protein Prost- Translational Modification" 99.22 137 99.21 99.21 2.61e-87 PDB 4CS0 "Direct Visualisation Of Strain-induced Protein Post- Translational Modification" 99.22 137 99.21 99.21 2.61e-87 DBJ BAB37729 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 98.44 127 99.21 99.21 1.53e-85 DBJ BAE77834 "conserved hypothetical protein [Escherichia coli str. K12 substr. W3110]" 99.22 127 99.21 99.21 6.83e-87 DBJ BAG79250 "conserved hypothetical protein [Escherichia coli SE11]" 98.44 127 97.62 97.62 3.30e-84 DBJ BAI27716 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 98.44 127 97.62 98.41 2.43e-84 DBJ BAI32887 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 98.44 127 97.62 97.62 3.30e-84 EMBL CAQ33778 "conserved protein [Escherichia coli BL21(DE3)]" 98.44 127 98.41 98.41 8.52e-85 EMBL CAR00402 "conserved hypothetical protein [Escherichia coli IAI1]" 98.44 127 97.62 97.62 3.30e-84 EMBL CAR05068 "conserved hypothetical protein [Escherichia coli S88]" 98.44 127 97.62 98.41 5.16e-84 EMBL CAV00264 "conserved hypothetical protein [Escherichia coli 55989]" 98.44 127 97.62 97.62 3.30e-84 EMBL CBJ03206 "putative acetyltransferase [Escherichia coli ETEC H10407]" 98.44 127 98.41 98.41 8.52e-85 GB AAB18434 "unnamed protein product [Escherichia coli str. K-12 substr. MG1655]" 99.22 127 99.21 99.21 6.83e-87 GB AAC76484 "PanD autocleavage accelerator, panothenate synthesis [Escherichia coli str. K-12 substr. MG1655]" 99.22 127 99.21 99.21 6.83e-87 GB AAG58566 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 98.44 127 99.21 99.21 1.53e-85 GB AAN44936 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 98.44 127 98.41 98.41 8.52e-85 GB AAP19246 "hypothetical protein S4286 [Shigella flexneri 2a str. 2457T]" 98.44 127 98.41 98.41 8.52e-85 REF NP_312333 "hypothetical protein ECs4306 [Escherichia coli O157:H7 str. Sakai]" 98.44 127 99.21 99.21 1.53e-85 REF NP_417916 "PanD autocleavage accelerator, panothenate synthesis [Escherichia coli str. K-12 substr. MG1655]" 99.22 127 99.21 99.21 6.83e-87 REF NP_709229 "hypothetical protein SF3477 [Shigella flexneri 2a str. 301]" 98.44 127 98.41 98.41 8.52e-85 REF WP_000176384 "MULTISPECIES: hypothetical protein [Shigella]" 98.44 127 97.62 97.62 6.08e-84 REF WP_000778768 "MULTISPECIES: pantothenate synthesis PanD autocleavage accelerator [Enterobacteriaceae]" 99.22 127 99.21 99.21 6.83e-87 SP P37613 "RecName: Full=PanD maturation factor" 99.22 127 99.21 99.21 6.83e-87 stop_ save_ ############# # Ligands # ############# save_COA _Saveframe_category ligand _Mol_type non-polymer _Name_common "COA (COENZYME A)" _PDB_code COA _Mol_empirical_formula 'C21 H36 N7 O16 P3 S' _Molecular_mass 767.534 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:23:58 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1A N1A N N 0 . ? C2A C2A C N 0 . ? N3A N3A N N 0 . ? C4A C4A C N 0 . ? C5A C5A C N 0 . ? C6A C6A C N 0 . ? N6A N6A N N 0 . ? N7A N7A N N 0 . ? C8A C8A C N 0 . ? N9A N9A N N 0 . ? C1B C1B C R 0 . ? C2B C2B C R 0 . ? O2B O2B O N 0 . ? C3B C3B C S 0 . ? O3B O3B O N 0 . ? P3B P3B P N 0 . ? O7A O7A O N 0 . ? O8A O8A O N 0 . ? O9A O9A O N 0 . ? C4B C4B C R 0 . ? O4B O4B O N 0 . ? C5B C5B C N 0 . ? O5B O5B O N 0 . ? P1A P1A P S 0 . ? O1A O1A O N 0 . ? O2A O2A O N 0 . ? O3A O3A O N 0 . ? P2A P2A P S 0 . ? O4A O4A O N 0 . ? O5A O5A O N 0 . ? O6A O6A O N 0 . ? CBP CBP C N 0 . ? CCP CCP C N 0 . ? CDP CDP C N 0 . ? CEP CEP C N 0 . ? CAP CAP C R 0 . ? OAP OAP O N 0 . ? C9P C9P C N 0 . ? O9P O9P O N 0 . ? N8P N8P N N 0 . ? C7P C7P C N 0 . ? C6P C6P C N 0 . ? C5P C5P C N 0 . ? O5P O5P O N 0 . ? N4P N4P N N 0 . ? C3P C3P C N 0 . ? C2P C2P C N 0 . ? S1P S1P S N 0 . ? H2A H2A H N 0 . ? H61A H61A H N 0 . ? H62A H62A H N 0 . ? H8A H8A H N 0 . ? H1B H1B H N 0 . ? H2B H2B H N 0 . ? HO2A HO2A H N 0 . ? H3B H3B H N 0 . ? HOA8 HOA8 H N 0 . ? HOA9 HOA9 H N 0 . ? H4B H4B H N 0 . ? H51A H51A H N 0 . ? H52A H52A H N 0 . ? HOA2 HOA2 H N 0 . ? HOA5 HOA5 H N 0 . ? H121 H121 H N 0 . ? H122 H122 H N 0 . ? H131 H131 H N 0 . ? H132 H132 H N 0 . ? H133 H133 H N 0 . ? H141 H141 H N 0 . ? H142 H142 H N 0 . ? H143 H143 H N 0 . ? H10 H10 H N 0 . ? HO1 HO1 H N 0 . ? HN8 HN8 H N 0 . ? H71 H71 H N 0 . ? H72 H72 H N 0 . ? H61 H61 H N 0 . ? H62 H62 H N 0 . ? HN4 HN4 H N 0 . ? H31 H31 H N 0 . ? H32 H32 H N 0 . ? H21 H21 H N 0 . ? H22 H22 H N 0 . ? HS1 HS1 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1A C2A N1A C2A DOUB N1A C6A N1A C6A DOUB C2A N3A C2A N3A SING C2A H2A C2A H2A SING N3A C4A N3A C4A DOUB C4A C5A C4A C5A SING C4A N9A C4A N9A SING C5A C6A C5A C6A SING C5A N7A C5A N7A SING C6A N6A C6A N6A SING N6A H61A N6A H61A SING N6A H62A N6A H62A DOUB N7A C8A N7A C8A SING C8A N9A C8A N9A SING C8A H8A C8A H8A SING N9A C1B N9A C1B SING C1B C2B C1B C2B SING C1B O4B C1B O4B SING C1B H1B C1B H1B SING C2B O2B C2B O2B SING C2B C3B C2B C3B SING C2B H2B C2B H2B SING O2B HO2A O2B HO2A SING C3B O3B C3B O3B SING C3B C4B C3B C4B SING C3B H3B C3B H3B SING O3B P3B O3B P3B DOUB P3B O7A P3B O7A SING P3B O8A P3B O8A SING P3B O9A P3B O9A SING O8A HOA8 O8A HOA8 SING O9A HOA9 O9A HOA9 SING C4B O4B C4B O4B SING C4B C5B C4B C5B SING C4B H4B C4B H4B SING C5B O5B C5B O5B SING C5B H51A C5B H51A SING C5B H52A C5B H52A SING O5B P1A O5B P1A DOUB P1A O1A P1A O1A SING P1A O2A P1A O2A SING P1A O3A P1A O3A SING O2A HOA2 O2A HOA2 SING O3A P2A O3A P2A DOUB P2A O4A P2A O4A SING P2A O5A P2A O5A SING P2A O6A P2A O6A SING O5A HOA5 O5A HOA5 SING O6A CCP O6A CCP SING CBP CCP CBP CCP SING CBP CDP CBP CDP SING CBP CEP CBP CEP SING CBP CAP CBP CAP SING CCP H121 CCP H121 SING CCP H122 CCP H122 SING CDP H131 CDP H131 SING CDP H132 CDP H132 SING CDP H133 CDP H133 SING CEP H141 CEP H141 SING CEP H142 CEP H142 SING CEP H143 CEP H143 SING CAP OAP CAP OAP SING CAP C9P CAP C9P SING CAP H10 CAP H10 SING OAP HO1 OAP HO1 DOUB C9P O9P C9P O9P SING C9P N8P C9P N8P SING N8P C7P N8P C7P SING N8P HN8 N8P HN8 SING C7P C6P C7P C6P SING C7P H71 C7P H71 SING C7P H72 C7P H72 SING C6P C5P C6P C5P SING C6P H61 C6P H61 SING C6P H62 C6P H62 DOUB C5P O5P C5P O5P SING C5P N4P C5P N4P SING N4P C3P N4P C3P SING N4P HN4 N4P HN4 SING C3P C2P C3P C2P SING C3P H31 C3P H31 SING C3P H32 C3P H32 SING C2P S1P C2P S1P SING C2P H21 C2P H21 SING C2P H22 C2P H22 SING S1P HS1 S1P HS1 stop_ _Mol_thiol_state . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $YhhK 'E. coli' 562 Bacteria . Escherichia coli YhhK 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 $YhhK 'recombinant technology' . . . BL21(DE3) pET $COA 'obtained from a vendor' . . . . . $COA 'purified from the natural source' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YhhK 0.6 mM '[U-100% 13C; U-100% 15N]' $COA 5 mM 'natural abundance' D2O 7 % 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' TRIS 25 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YhhK 0.6 mM '[U-100% 13C; U-100% 15N]' $COA 5 mM 'natural abundance' D2O 100 % 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' TRIS 25 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing 'chemical shift assignment' 'data analysis' stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task processing 'chemical shift assignment' 'data analysis' stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' refinement stop_ save_ save_CNS _Saveframe_category software _Name CNS loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' refinement stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_4D_13C_HMQC-NOESY-HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C HMQC-NOESY-HMQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 7 . pH pressure 1 . atm 'ionic strength' 300 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 carbons' ppm 0 external direct ? 'separate tube (no insert) similar to the experimental sample tube' ? 1 DSS C 13 'methyl protons' ppm 0 na indirect ? . ? 0.251449530 DSS N 15 'methyl protons' ppm 0 na indirect ? . ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $Felix $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 YhhK loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.61 0.02 1 2 1 1 MET HA H 4.20 0.02 1 3 1 1 MET HB2 H 1.68 0.02 2 4 1 1 MET HB3 H 1.75 0.02 2 5 1 1 MET CA C 55.7 0.2 1 6 1 1 MET CB C 33.4 0.2 1 7 1 1 MET N N 122.2 0.2 1 8 2 2 LYS H H 8.33 0.02 1 9 2 2 LYS HA H 4.41 0.02 1 10 2 2 LYS HB2 H 1.73 0.02 2 11 2 2 LYS HB3 H 1.85 0.02 2 12 2 2 LYS CA C 55.8 0.2 1 13 2 2 LYS CB C 32.5 0.2 1 14 2 2 LYS N N 123.5 0.2 1 15 3 3 LEU H H 8.22 0.02 1 16 3 3 LEU HA H 5.06 0.02 1 17 3 3 LEU HB2 H 1.52 0.02 2 18 3 3 LEU HB3 H 1.58 0.02 2 19 3 3 LEU HD1 H 0.82 0.02 1 20 3 3 LEU HD2 H 0.88 0.02 1 21 3 3 LEU CA C 54.2 0.2 1 22 3 3 LEU CB C 45.0 0.2 1 23 3 3 LEU CD1 C 25.9 0.2 1 24 3 3 LEU CD2 C 26.5 0.2 1 25 3 3 LEU N N 125.7 0.2 1 26 4 4 THR H H 8.65 0.02 1 27 4 4 THR HA H 4.76 0.02 1 28 4 4 THR HB H 3.96 0.02 1 29 4 4 THR HG2 H 1.19 0.02 1 30 4 4 THR CA C 61.0 0.2 1 31 4 4 THR CB C 71.7 0.2 1 32 4 4 THR CG2 C 22.0 0.2 1 33 4 4 THR N N 116.9 0.2 1 34 5 5 ILE H H 9.07 0.02 1 35 5 5 ILE HA H 5.08 0.02 1 36 5 5 ILE HB H 1.97 0.02 1 37 5 5 ILE HD1 H 0.61 0.02 1 38 5 5 ILE HG12 H 0.83 0.02 2 39 5 5 ILE HG13 H 1.41 0.02 2 40 5 5 ILE HG2 H 0.81 0.02 1 41 5 5 ILE CA C 57.4 0.2 1 42 5 5 ILE CB C 34.4 0.2 1 43 5 5 ILE CD1 C 10.0 0.2 1 44 5 5 ILE CG2 C 17.9 0.2 1 45 5 5 ILE N N 125.5 0.2 1 46 6 6 ILE H H 9.09 0.02 1 47 6 6 ILE HA H 4.74 0.02 1 48 6 6 ILE HB H 1.80 0.02 1 49 6 6 ILE HD1 H 0.75 0.02 1 50 6 6 ILE HG12 H 1.02 0.02 2 51 6 6 ILE HG13 H 1.27 0.02 2 52 6 6 ILE HG2 H 0.81 0.02 1 53 6 6 ILE CA C 58.4 0.2 1 54 6 6 ILE CB C 41.1 0.2 1 55 6 6 ILE CD1 C 14.0 0.2 1 56 6 6 ILE CG1 C 26.2 0.02 1 57 6 6 ILE CG2 C 18.1 0.2 1 58 6 6 ILE N N 123.4 0.2 1 59 7 7 ARG H H 8.50 0.02 1 60 7 7 ARG HA H 4.35 0.02 1 61 7 7 ARG HB2 H 1.39 0.02 2 62 7 7 ARG HB3 H 1.74 0.02 2 63 7 7 ARG HD2 H 2.92 0.02 2 64 7 7 ARG HD3 H 2.98 0.02 2 65 7 7 ARG HG2 H 1.00 0.02 2 66 7 7 ARG HG3 H 1.04 0.02 2 67 7 7 ARG CA C 54.2 0.2 1 68 7 7 ARG CB C 31.2 0.2 1 69 7 7 ARG CG C 27.1 0.2 1 70 7 7 ARG N N 124.4 0.2 1 71 8 8 LEU H H 8.47 0.02 1 72 8 8 LEU HA H 4.29 0.02 1 73 8 8 LEU HB2 H 0.96 0.02 2 74 8 8 LEU HB3 H 1.42 0.02 2 75 8 8 LEU HD1 H 0.77 0.02 1 76 8 8 LEU HD2 H 0.71 0.02 1 77 8 8 LEU CA C 54.4 0.2 1 78 8 8 LEU CB C 42.8 0.2 1 79 8 8 LEU CD1 C 26.7 0.2 1 80 8 8 LEU CD2 C 24.3 0.2 1 81 8 8 LEU N N 128.9 0.2 1 82 9 9 GLU H H 8.60 0.02 1 83 9 9 GLU HA H 4.28 0.02 1 84 9 9 GLU HB2 H 1.71 0.02 2 85 9 9 GLU HB3 H 2.06 0.02 2 86 9 9 GLU CA C 56.3 0.2 1 87 9 9 GLU CB C 31.4 0.2 1 88 9 9 GLU N N 121.9 0.2 1 89 10 10 LYS H H 7.56 0.02 1 90 10 10 LYS HA H 4.19 0.02 1 91 10 10 LYS HB2 H 1.59 0.02 2 92 10 10 LYS HB3 H 1.71 0.02 2 93 10 10 LYS HG2 H 1.23 0.02 2 94 10 10 LYS HG3 H 1.26 0.02 2 95 10 10 LYS CA C 54.6 0.2 1 96 10 10 LYS CB C 34.4 0.2 1 97 10 10 LYS CG C 24.1 0.2 1 98 10 10 LYS N N 118.5 0.2 1 99 11 11 PHE H H 8.65 0.02 1 100 11 11 PHE HA H 4.98 0.02 1 101 11 11 PHE HB2 H 2.84 0.02 2 102 11 11 PHE HB3 H 2.95 0.02 2 103 11 11 PHE HD1 H 7.03 0.02 3 104 11 11 PHE HE1 H 7.17 0.02 3 105 11 11 PHE HZ H 7.07 0.02 1 106 11 11 PHE CA C 56.3 0.2 1 107 11 11 PHE CB C 40.6 0.2 1 108 11 11 PHE CD1 C 131.5 0.2 3 109 11 11 PHE CE1 C 131.3 0.2 3 110 11 11 PHE CZ C 129.5 0.2 1 111 11 11 PHE N N 120.3 0.2 1 112 12 12 SER H H 9.80 0.02 1 113 12 12 SER HA H 4.63 0.02 1 114 12 12 SER HB2 H 3.99 0.02 2 115 12 12 SER HB3 H 4.38 0.02 2 116 12 12 SER CA C 56.7 0.2 1 117 12 12 SER CB C 65.3 0.2 1 118 12 12 SER N N 123.4 0.2 1 119 13 13 ASP H H 8.96 0.02 1 120 13 13 ASP HA H 4.33 0.02 1 121 13 13 ASP HB2 H 2.66 0.02 2 122 13 13 ASP HB3 H 2.68 0.02 2 123 13 13 ASP CA C 58.0 0.2 1 124 13 13 ASP CB C 39.6 0.2 1 125 13 13 ASP N N 120.8 0.2 1 126 14 14 GLN H H 8.42 0.02 1 127 14 14 GLN HA H 3.90 0.02 1 128 14 14 GLN HB2 H 1.94 0.02 2 129 14 14 GLN HB3 H 2.10 0.02 2 130 14 14 GLN HG2 H 2.42 0.02 2 131 14 14 GLN HG3 H 2.46 0.02 2 132 14 14 GLN CA C 58.1 0.2 1 133 14 14 GLN CB C 28.5 0.2 1 134 14 14 GLN CG C 34.1 0.2 1 135 14 14 GLN N N 119.1 0.2 1 136 15 15 ASP H H 8.07 0.02 1 137 15 15 ASP HA H 4.20 0.02 1 138 15 15 ASP HB2 H 2.42 0.02 2 139 15 15 ASP HB3 H 3.12 0.02 2 140 15 15 ASP CA C 57.8 0.2 1 141 15 15 ASP CB C 40.0 0.2 1 142 15 15 ASP N N 120.4 0.2 1 143 16 16 ARG H H 8.01 0.02 1 144 16 16 ARG HA H 3.79 0.02 1 145 16 16 ARG HB2 H 1.44 0.02 2 146 16 16 ARG HB3 H 1.87 0.02 2 147 16 16 ARG CA C 60.6 0.2 1 148 16 16 ARG CB C 29.6 0.2 1 149 16 16 ARG N N 117.3 0.2 1 150 17 17 ILE H H 7.52 0.02 1 151 17 17 ILE HA H 3.64 0.02 1 152 17 17 ILE HB H 1.97 0.02 1 153 17 17 ILE HD1 H 0.77 0.02 1 154 17 17 ILE HG12 H 1.11 0.02 2 155 17 17 ILE HG13 H 1.66 0.02 2 156 17 17 ILE HG2 H 0.86 0.02 1 157 17 17 ILE CA C 64.6 0.2 1 158 17 17 ILE CB C 37.9 0.2 1 159 17 17 ILE CD1 C 12.8 0.2 1 160 17 17 ILE CG1 C 29.1 0.2 1 161 17 17 ILE CG2 C 16.9 0.2 1 162 17 17 ILE N N 120.9 0.2 1 163 18 18 ASP H H 8.52 0.02 1 164 18 18 ASP HA H 4.33 0.02 1 165 18 18 ASP HB2 H 2.72 0.02 2 166 18 18 ASP HB3 H 2.76 0.02 2 167 18 18 ASP CA C 57.7 0.2 1 168 18 18 ASP CB C 41.1 0.2 1 169 18 18 ASP N N 121.8 0.2 1 170 19 19 LEU H H 8.91 0.02 1 171 19 19 LEU HA H 3.65 0.02 1 172 19 19 LEU HB2 H 1.17 0.02 2 173 19 19 LEU HB3 H 1.75 0.02 2 174 19 19 LEU HD1 H 0.52 0.02 1 175 19 19 LEU HD2 H 0.01 0.02 1 176 19 19 LEU HG H 1.57 0.02 1 177 19 19 LEU CA C 57.9 0.2 1 178 19 19 LEU CB C 41.0 0.2 1 179 19 19 LEU CD1 C 25.7 0.2 1 180 19 19 LEU CD2 C 21.6 0.2 1 181 19 19 LEU CG C 26.9 0.2 1 182 19 19 LEU N N 120.4 0.2 1 183 20 20 GLN H H 7.61 0.02 1 184 20 20 GLN HA H 4.15 0.02 1 185 20 20 GLN HB2 H 2.08 0.02 2 186 20 20 GLN HB3 H 2.13 0.02 2 187 20 20 GLN HG2 H 2.22 0.02 2 188 20 20 GLN HG3 H 2.39 0.02 2 189 20 20 GLN CA C 57.9 0.2 1 190 20 20 GLN CB C 28.6 0.2 1 191 20 20 GLN CG C 34.4 0.2 1 192 20 20 GLN N N 119.3 0.2 1 193 21 21 LYS H H 7.20 0.02 1 194 21 21 LYS HA H 4.15 0.02 1 195 21 21 LYS HB2 H 1.76 0.02 2 196 21 21 LYS HB3 H 1.97 0.02 2 197 21 21 LYS HE2 H 2.93 0.02 2 198 21 21 LYS HE3 H 2.95 0.02 2 199 21 21 LYS HG2 H 1.48 0.02 2 200 21 21 LYS HG3 H 1.63 0.02 2 201 21 21 LYS CA C 57.4 0.2 1 202 21 21 LYS CB C 32.2 0.2 1 203 21 21 LYS CE C 42.3 0.2 1 204 21 21 LYS CG C 25.2 0.2 1 205 21 21 LYS N N 116.0 0.2 1 206 22 22 ILE H H 7.55 0.02 1 207 22 22 ILE HA H 3.18 0.02 1 208 22 22 ILE HB H 1.02 0.02 1 209 22 22 ILE HD1 H 0.18 0.02 1 210 22 22 ILE HG12 H 0.29 0.02 2 211 22 22 ILE HG13 H 1.47 0.02 2 212 22 22 ILE HG2 H 0.16 0.02 1 213 22 22 ILE CA C 65.0 0.2 1 214 22 22 ILE CB C 39.4 0.2 1 215 22 22 ILE CD1 C 14.5 0.2 1 216 22 22 ILE CG1 C 30.4 0.2 1 217 22 22 ILE CG2 C 17.1 0.2 1 218 22 22 ILE N N 120.0 0.2 1 219 23 23 TRP H H 8.36 0.02 1 220 23 23 TRP HA H 5.34 0.02 1 221 23 23 TRP HB2 H 2.77 0.02 2 222 23 23 TRP HB3 H 3.50 0.02 2 223 23 23 TRP HD1 H 7.02 0.02 1 224 23 23 TRP HE1 H 10.55 0.02 1 225 23 23 TRP HE3 H 7.34 0.02 1 226 23 23 TRP HH2 H 6.91 0.02 1 227 23 23 TRP HZ2 H 7.14 0.02 1 228 23 23 TRP HZ3 H 6.78 0.02 1 229 23 23 TRP CA C 51.6 0.2 1 230 23 23 TRP CB C 29.1 0.2 1 231 23 23 TRP CD1 C 124.4 0.2 1 232 23 23 TRP CE3 C 120.7 0.2 1 233 23 23 TRP CH2 C 123.7 0.2 1 234 23 23 TRP CZ2 C 114.4 0.2 1 235 23 23 TRP CZ3 C 120.6 0.2 1 236 23 23 TRP N N 118.5 0.2 1 237 23 23 TRP NE1 N 128.7 0.2 1 238 24 24 PRO HA H 4.59 0.02 1 239 24 24 PRO HB2 H 1.89 0.02 2 240 24 24 PRO HB3 H 2.38 0.02 2 241 24 24 PRO HD2 H 3.55 0.02 2 242 24 24 PRO HD3 H 3.76 0.02 2 243 24 24 PRO HG2 H 1.95 0.02 2 244 24 24 PRO HG3 H 1.98 0.02 2 245 24 24 PRO CA C 64.5 0.2 1 246 24 24 PRO CB C 31.9 0.2 1 247 24 24 PRO CD C 50.2 0.2 1 248 24 24 PRO CG C 27.2 0.2 1 249 25 25 GLU H H 8.93 0.02 1 250 25 25 GLU HA H 4.28 0.02 1 251 25 25 GLU HB2 H 1.80 0.02 2 252 25 25 GLU HB3 H 2.05 0.02 2 253 25 25 GLU HG2 H 1.98 0.02 2 254 25 25 GLU HG3 H 2.14 0.02 2 255 25 25 GLU CA C 56.0 0.2 1 256 25 25 GLU CB C 28.0 0.2 1 257 25 25 GLU CG C 35.7 0.2 1 258 25 25 GLU N N 115.2 0.2 1 259 26 26 TYR H H 7.75 0.02 1 260 26 26 TYR HA H 4.67 0.02 1 261 26 26 TYR HB2 H 3.04 0.02 2 262 26 26 TYR HB3 H 3.23 0.02 2 263 26 26 TYR HD1 H 6.89 0.02 3 264 26 26 TYR HE1 H 6.29 0.02 3 265 26 26 TYR CA C 56.5 0.2 1 266 26 26 TYR CB C 38.6 0.2 1 267 26 26 TYR CD1 C 132.9 0.2 3 268 26 26 TYR CE1 C 117.4 0.2 3 269 26 26 TYR N N 120.6 0.2 1 270 27 27 SER H H 8.25 0.02 1 271 27 27 SER HA H 4.78 0.02 1 272 27 27 SER HB2 H 3.75 0.02 2 273 27 27 SER HB3 H 3.95 0.02 2 274 27 27 SER CA C 55.3 0.2 1 275 27 27 SER CB C 63.7 0.2 1 276 27 27 SER N N 119.8 0.2 1 277 28 28 PRO HA H 4.17 0.02 1 278 28 28 PRO HB2 H 1.91 0.02 2 279 28 28 PRO HB3 H 2.26 0.02 2 280 28 28 PRO HD2 H 3.80 0.02 2 281 28 28 PRO HD3 H 3.82 0.02 2 282 28 28 PRO HG2 H 1.97 0.02 2 283 28 28 PRO HG3 H 2.08 0.02 2 284 28 28 PRO CA C 65.1 0.2 1 285 28 28 PRO CB C 31.6 0.2 1 286 28 28 PRO CD C 50.8 0.2 1 287 28 28 PRO CG C 27.6 0.2 1 288 29 29 SER H H 7.96 0.02 1 289 29 29 SER HA H 4.20 0.02 1 290 29 29 SER HB2 H 3.82 0.02 2 291 29 29 SER CA C 60.2 0.2 1 292 29 29 SER CB C 62.4 0.2 1 293 29 29 SER N N 112.0 0.2 1 294 30 30 SER H H 8.01 0.02 1 295 30 30 SER HA H 4.26 0.02 1 296 30 30 SER HB2 H 3.78 0.02 2 297 30 30 SER CA C 59.8 0.2 1 298 30 30 SER CB C 63.5 0.2 1 299 30 30 SER N N 117.5 0.2 1 300 31 31 LEU H H 7.17 0.02 1 301 31 31 LEU HA H 4.11 0.02 1 302 31 31 LEU HB2 H 1.04 0.02 2 303 31 31 LEU HB3 H 1.52 0.02 2 304 31 31 LEU HD1 H 0.68 0.02 1 305 31 31 LEU HD2 H 0.39 0.02 1 306 31 31 LEU HG H 1.43 0.02 1 307 31 31 LEU CA C 54.1 0.2 1 308 31 31 LEU CB C 40.1 0.2 1 309 31 31 LEU CD1 C 25.3 0.2 1 310 31 31 LEU CD2 C 22.4 0.2 1 311 31 31 LEU CG C 26.5 0.2 1 312 31 31 LEU N N 120.6 0.2 1 313 32 32 GLN H H 7.52 0.02 1 314 32 32 GLN HA H 4.40 0.02 1 315 32 32 GLN HB2 H 1.89 0.02 2 316 32 32 GLN HB3 H 1.94 0.02 2 317 32 32 GLN HG2 H 2.19 0.02 2 318 32 32 GLN HG3 H 2.28 0.02 2 319 32 32 GLN CA C 55.6 0.2 1 320 32 32 GLN CB C 29.0 0.2 1 321 32 32 GLN CG C 33.4 0.2 1 322 32 32 GLN N N 121.5 0.2 1 323 33 33 VAL H H 8.30 0.02 1 324 33 33 VAL HA H 4.99 0.02 1 325 33 33 VAL HB H 2.77 0.02 1 326 33 33 VAL HG1 H 1.08 0.02 1 327 33 33 VAL HG2 H 1.01 0.02 1 328 33 33 VAL CA C 59.6 0.2 1 329 33 33 VAL CB C 35.2 0.2 1 330 33 33 VAL CG1 C 22.8 0.2 1 331 33 33 VAL CG2 C 18.1 0.2 1 332 33 33 VAL N N 118.7 0.2 1 333 34 34 ASP H H 9.43 0.02 1 334 34 34 ASP HA H 4.69 0.02 1 335 34 34 ASP HB2 H 3.13 0.02 2 336 34 34 ASP HB3 H 3.29 0.02 2 337 34 34 ASP CA C 53.9 0.2 1 338 34 34 ASP CB C 40.2 0.2 1 339 34 34 ASP N N 120.2 0.2 1 340 35 35 ASP H H 8.71 0.02 1 341 35 35 ASP HA H 4.35 0.02 1 342 35 35 ASP HB2 H 1.81 0.02 2 343 35 35 ASP HB3 H 2.65 0.02 2 344 35 35 ASP CA C 58.5 0.2 1 345 35 35 ASP CB C 40.5 0.2 1 346 35 35 ASP N N 117.8 0.2 1 347 36 36 ASN H H 8.07 0.02 1 348 36 36 ASN HA H 5.05 0.02 1 349 36 36 ASN HB2 H 2.57 0.02 2 350 36 36 ASN HB3 H 3.20 0.02 2 351 36 36 ASN CA C 53.0 0.2 1 352 36 36 ASN CB C 39.8 0.2 1 353 36 36 ASN N N 112.6 0.2 1 354 37 37 HIS H H 7.83 0.02 1 355 37 37 HIS HA H 5.40 0.02 1 356 37 37 HIS HB2 H 3.12 0.02 2 357 37 37 HIS HB3 H 3.27 0.02 2 358 37 37 HIS HD2 H 7.45 0.02 1 359 37 37 HIS CA C 56.3 0.2 1 360 37 37 HIS CB C 28.0 0.2 1 361 37 37 HIS CD2 C 120.0 0.2 1 362 37 37 HIS N N 121.1 0.2 1 363 38 38 ARG H H 9.43 0.02 1 364 38 38 ARG HA H 5.16 0.02 1 365 38 38 ARG HB2 H 1.68 0.02 2 366 38 38 ARG HB3 H 1.75 0.02 2 367 38 38 ARG HG2 H 1.64 0.02 2 368 38 38 ARG HG3 H 1.71 0.02 2 369 38 38 ARG CA C 53.9 0.2 1 370 38 38 ARG CB C 36.3 0.2 1 371 38 38 ARG CG C 27.0 0.2 1 372 38 38 ARG N N 118.9 0.2 1 373 39 39 ILE H H 8.84 0.02 1 374 39 39 ILE HA H 5.08 0.02 1 375 39 39 ILE HB H 1.88 0.02 1 376 39 39 ILE HD1 H 1.15 0.02 1 377 39 39 ILE HG12 H 1.29 0.02 2 378 39 39 ILE HG13 H 1.86 0.02 2 379 39 39 ILE HG2 H 1.08 0.02 1 380 39 39 ILE CA C 61.3 0.2 1 381 39 39 ILE CB C 41.6 0.2 1 382 39 39 ILE CD1 C 14.3 0.2 1 383 39 39 ILE CG1 C 28.8 0.2 1 384 39 39 ILE CG2 C 17.7 0.2 1 385 39 39 ILE N N 122.2 0.2 1 386 40 40 TYR H H 8.58 0.02 1 387 40 40 TYR HA H 5.59 0.02 1 388 40 40 TYR HB2 H 2.38 0.02 2 389 40 40 TYR HB3 H 2.44 0.02 2 390 40 40 TYR HD1 H 6.84 0.02 3 391 40 40 TYR HE1 H 6.67 0.02 3 392 40 40 TYR CA C 55.5 0.2 1 393 40 40 TYR CB C 42.0 0.2 1 394 40 40 TYR CD1 C 133.7 0.2 3 395 40 40 TYR CE1 C 117.0 0.2 3 396 40 40 TYR N N 124.1 0.2 1 397 41 41 ALA H H 9.28 0.02 1 398 41 41 ALA HA H 5.24 0.02 1 399 41 41 ALA HB H 1.31 0.02 1 400 41 41 ALA CA C 50.4 0.2 1 401 41 41 ALA CB C 25.2 0.2 1 402 41 41 ALA N N 120.8 0.2 1 403 42 42 ALA H H 7.99 0.02 1 404 42 42 ALA HA H 5.20 0.02 1 405 42 42 ALA HB H 1.16 0.02 1 406 42 42 ALA CA C 49.9 0.2 1 407 42 42 ALA CB C 22.1 0.2 1 408 42 42 ALA N N 121.1 0.2 1 409 43 43 ARG H H 9.60 0.02 1 410 43 43 ARG HA H 5.19 0.02 1 411 43 43 ARG HB2 H 1.31 0.02 2 412 43 43 ARG HB3 H 1.81 0.02 2 413 43 43 ARG HD2 H 2.97 0.02 2 414 43 43 ARG HD3 H 3.05 0.02 2 415 43 43 ARG HG2 H 1.34 0.02 2 416 43 43 ARG HG3 H 1.42 0.02 2 417 43 43 ARG CA C 54.7 0.2 1 418 43 43 ARG CB C 33.0 0.2 1 419 43 43 ARG CD C 43.6 0.2 1 420 43 43 ARG CG C 26.7 0.2 1 421 43 43 ARG N N 127.1 0.2 1 422 44 44 PHE H H 9.27 0.02 1 423 44 44 PHE HA H 4.84 0.02 1 424 44 44 PHE HB2 H 2.74 0.02 2 425 44 44 PHE HB3 H 2.94 0.02 2 426 44 44 PHE HD1 H 7.11 0.02 3 427 44 44 PHE CA C 57.0 0.2 1 428 44 44 PHE CB C 43.5 0.2 1 429 44 44 PHE CD1 C 133.0 0.2 3 430 44 44 PHE N N 127.0 0.2 1 431 45 45 ASN H H 8.96 0.02 1 432 45 45 ASN HA H 4.03 0.02 1 433 45 45 ASN HB2 H 2.00 0.02 2 434 45 45 ASN HB3 H 2.82 0.02 2 435 45 45 ASN CA C 54.1 0.2 1 436 45 45 ASN CB C 36.6 0.2 1 437 45 45 ASN N N 128.9 0.2 1 438 46 46 GLU H H 8.60 0.02 1 439 46 46 GLU HA H 3.69 0.02 1 440 46 46 GLU HB2 H 2.18 0.02 2 441 46 46 GLU HB3 H 2.20 0.02 2 442 46 46 GLU HG2 H 2.08 0.02 2 443 46 46 GLU HG3 H 2.18 0.02 2 444 46 46 GLU CA C 57.9 0.2 1 445 46 46 GLU CB C 27.8 0.2 1 446 46 46 GLU CG C 36.1 0.2 1 447 46 46 GLU N N 109.0 0.2 1 448 47 47 ARG H H 7.67 0.02 1 449 47 47 ARG HA H 4.90 0.02 1 450 47 47 ARG HB2 H 1.78 0.02 2 451 47 47 ARG HB3 H 1.81 0.02 2 452 47 47 ARG HD2 H 3.17 0.02 2 453 47 47 ARG HD3 H 3.38 0.02 2 454 47 47 ARG HE H 8.15 0.02 2 455 47 47 ARG HG2 H 1.62 0.02 2 456 47 47 ARG HG3 H 1.65 0.02 2 457 47 47 ARG CA C 53.0 0.2 1 458 47 47 ARG CB C 32.5 0.2 1 459 47 47 ARG CD C 41.8 0.2 1 460 47 47 ARG CG C 26.2 0.2 1 461 47 47 ARG N N 119.0 0.2 1 462 47 47 ARG NE N 85.0 0.2 1 463 48 48 LEU H H 8.90 0.02 1 464 48 48 LEU HA H 5.14 0.02 1 465 48 48 LEU HD1 H 0.75 0.02 1 466 48 48 LEU HD2 H 0.61 0.02 1 467 48 48 LEU HG H 2.00 0.02 1 468 48 48 LEU CA C 53.3 0.2 1 469 48 48 LEU CB C 42.2 0.2 1 470 48 48 LEU CD1 C 25.5 0.2 1 471 48 48 LEU CD2 C 21.6 0.2 1 472 48 48 LEU CG C 26.0 0.2 1 473 48 48 LEU N N 118.8 0.2 1 474 49 49 LEU H H 8.91 0.02 1 475 49 49 LEU HA H 4.28 0.02 1 476 49 49 LEU HB2 H 1.38 0.02 2 477 49 49 LEU HB3 H 1.71 0.02 2 478 49 49 LEU HD1 H 0.79 0.02 1 479 49 49 LEU HD2 H 0.79 0.02 1 480 49 49 LEU CA C 54.7 0.2 1 481 49 49 LEU CB C 44.9 0.2 1 482 49 49 LEU CD1 C 26.3 0.2 1 483 49 49 LEU CD2 C 22.5 0.2 1 484 49 49 LEU N N 119.6 0.2 1 485 50 50 ALA H H 7.42 0.02 1 486 50 50 ALA HA H 4.98 0.02 1 487 50 50 ALA HB H 1.25 0.02 1 488 50 50 ALA CA C 50.3 0.2 1 489 50 50 ALA CB C 26.0 0.2 1 490 50 50 ALA N N 117.0 0.2 1 491 51 51 ALA H H 8.31 0.02 1 492 51 51 ALA HA H 5.27 0.02 1 493 51 51 ALA HB H 0.85 0.02 1 494 51 51 ALA CA C 52.1 0.2 1 495 51 51 ALA CB C 22.5 0.2 1 496 51 51 ALA N N 120.3 0.2 1 497 52 52 VAL H H 8.79 0.02 1 498 52 52 VAL HA H 4.79 0.02 1 499 52 52 VAL HB H 2.19 0.02 1 500 52 52 VAL HG1 H 0.78 0.02 1 501 52 52 VAL HG2 H 1.14 0.02 1 502 52 52 VAL CA C 61.0 0.2 1 503 52 52 VAL CB C 34.7 0.2 1 504 52 52 VAL CG1 C 19.3 0.2 1 505 52 52 VAL CG2 C 22.8 0.2 1 506 52 52 VAL N N 113.9 0.2 1 507 53 53 ARG H H 8.75 0.02 1 508 53 53 ARG HA H 5.48 0.02 1 509 53 53 ARG HB2 H 1.94 0.02 2 510 53 53 ARG HB3 H 1.98 0.02 2 511 53 53 ARG HD2 H 2.81 0.02 2 512 53 53 ARG HD3 H 2.94 0.02 2 513 53 53 ARG HG2 H 1.61 0.02 2 514 53 53 ARG HG3 H 1.69 0.02 2 515 53 53 ARG CA C 55.9 0.2 1 516 53 53 ARG CB C 31.7 0.2 1 517 53 53 ARG CD C 43.1 0.2 1 518 53 53 ARG CG C 29.1 0.2 1 519 53 53 ARG N N 125.3 0.2 1 520 54 54 VAL H H 9.08 0.02 1 521 54 54 VAL HA H 5.22 0.02 1 522 54 54 VAL HB H 2.05 0.02 1 523 54 54 VAL HG1 H 1.16 0.02 1 524 54 54 VAL HG2 H 1.15 0.02 1 525 54 54 VAL CA C 60.6 0.2 1 526 54 54 VAL CB C 36.6 0.2 1 527 54 54 VAL CG1 C 21.2 0.2 1 528 54 54 VAL CG2 C 22.9 0.2 1 529 54 54 VAL N N 122.5 0.2 1 530 55 55 THR H H 9.46 0.02 1 531 55 55 THR HA H 5.23 0.02 1 532 55 55 THR HB H 4.02 0.02 1 533 55 55 THR HG2 H 0.98 0.02 1 534 55 55 THR CA C 61.4 0.2 1 535 55 55 THR CB C 70.1 0.2 1 536 55 55 THR CG2 C 21.2 0.2 1 537 55 55 THR N N 124.9 0.2 1 538 56 56 LEU H H 9.14 0.02 1 539 56 56 LEU HA H 4.69 0.02 1 540 56 56 LEU HB2 H 1.48 0.02 2 541 56 56 LEU HB3 H 1.90 0.02 2 542 56 56 LEU HD1 H 0.93 0.02 1 543 56 56 LEU HD2 H 0.67 0.02 1 544 56 56 LEU HG H 1.46 0.02 1 545 56 56 LEU CA C 54.0 0.2 1 546 56 56 LEU CB C 43.2 0.2 1 547 56 56 LEU CD1 C 24.9 0.2 1 548 56 56 LEU CD2 C 23.6 0.2 1 549 56 56 LEU CG C 27.2 0.2 1 550 56 56 LEU N N 129.6 0.2 1 551 57 57 SER H H 8.47 0.02 1 552 57 57 SER HA H 4.48 0.02 1 553 57 57 SER HB2 H 3.56 0.02 2 554 57 57 SER HB3 H 3.73 0.02 2 555 57 57 SER CA C 55.7 0.2 1 556 57 57 SER CB C 63.0 0.2 1 557 57 57 SER N N 118.2 0.2 1 558 58 58 GLY H H 8.73 0.02 1 559 58 58 GLY HA2 H 3.52 0.02 2 560 58 58 GLY HA3 H 4.09 0.02 2 561 58 58 GLY CA C 47.1 0.2 1 562 58 58 GLY N N 115.6 0.2 1 563 59 59 THR H H 8.47 0.02 1 564 59 59 THR HA H 4.42 0.02 1 565 59 59 THR HB H 4.63 0.02 1 566 59 59 THR HG2 H 1.18 0.02 1 567 59 59 THR CA C 62.0 0.2 1 568 59 59 THR CB C 68.7 0.2 1 569 59 59 THR CG2 C 21.4 0.2 1 570 59 59 THR N N 117.5 0.2 1 571 60 60 GLU H H 7.74 0.02 1 572 60 60 GLU HA H 4.91 0.02 1 573 60 60 GLU HB2 H 1.96 0.02 2 574 60 60 GLU HB3 H 2.03 0.02 2 575 60 60 GLU HG2 H 2.16 0.02 2 576 60 60 GLU HG3 H 2.26 0.02 2 577 60 60 GLU CA C 54.6 0.2 1 578 60 60 GLU CB C 31.4 0.2 1 579 60 60 GLU CG C 35.1 0.2 1 580 60 60 GLU N N 121.6 0.2 1 581 61 61 GLY H H 8.31 0.02 1 582 61 61 GLY HA2 H 2.59 0.02 2 583 61 61 GLY HA3 H 4.72 0.02 2 584 61 61 GLY CA C 44.0 0.2 1 585 61 61 GLY N N 109.8 0.2 1 586 62 62 ALA H H 9.22 0.02 1 587 62 62 ALA HA H 6.14 0.02 1 588 62 62 ALA HB H 1.61 0.02 1 589 62 62 ALA CA C 50.1 0.2 1 590 62 62 ALA CB C 21.8 0.2 1 591 62 62 ALA N N 125.8 0.2 1 592 63 63 LEU H H 9.54 0.02 1 593 63 63 LEU HA H 5.58 0.02 1 594 63 63 LEU HB2 H 1.27 0.02 2 595 63 63 LEU HB3 H 1.87 0.02 2 596 63 63 LEU HD1 H 0.78 0.02 1 597 63 63 LEU HD2 H 0.82 0.02 1 598 63 63 LEU CA C 53.0 0.2 1 599 63 63 LEU CB C 45.5 0.2 1 600 63 63 LEU CD1 C 26.5 0.2 1 601 63 63 LEU CD2 C 25.3 0.2 1 602 63 63 LEU N N 124.4 0.2 1 603 64 64 ASP H H 9.27 0.02 1 604 64 64 ASP HA H 5.05 0.02 1 605 64 64 ASP HB2 H 2.64 0.02 2 606 64 64 ASP HB3 H 2.82 0.02 2 607 64 64 ASP CA C 53.8 0.2 1 608 64 64 ASP CB C 45.3 0.2 1 609 64 64 ASP N N 118.7 0.2 1 610 65 65 SER H H 8.90 0.02 1 611 65 65 SER HA H 3.99 0.02 1 612 65 65 SER HB2 H 3.43 0.02 2 613 65 65 SER HB3 H 3.91 0.02 2 614 65 65 SER CA C 58.7 0.2 1 615 65 65 SER CB C 59.6 0.2 1 616 65 65 SER N N 110.1 0.2 1 617 66 66 LEU H H 8.18 0.02 1 618 66 66 LEU HA H 4.87 0.02 1 619 66 66 LEU HB2 H 1.15 0.02 2 620 66 66 LEU HB3 H 1.71 0.02 2 621 66 66 LEU HD1 H 0.64 0.02 1 622 66 66 LEU HD2 H 0.53 0.02 1 623 66 66 LEU HG H 1.14 0.02 1 624 66 66 LEU CA C 55.3 0.2 1 625 66 66 LEU CB C 41.6 0.2 1 626 66 66 LEU CD1 C 24.2 0.2 1 627 66 66 LEU CD2 C 27.9 0.2 1 628 66 66 LEU N N 120.8 0.2 1 629 67 67 ARG H H 8.61 0.02 1 630 67 67 ARG HA H 4.82 0.02 1 631 67 67 ARG HB2 H 1.81 0.02 2 632 67 67 ARG CA C 57.0 0.2 1 633 67 67 ARG CB C 33.7 0.2 1 634 67 67 ARG N N 127.6 0.2 1 635 68 68 VAL H H 8.77 0.02 1 636 68 68 VAL HA H 4.24 0.02 1 637 68 68 VAL HB H 1.71 0.02 1 638 68 68 VAL HG1 H 0.94 0.02 1 639 68 68 VAL HG2 H 0.85 0.02 1 640 68 68 VAL CA C 59.6 0.2 1 641 68 68 VAL CB C 34.0 0.2 1 642 68 68 VAL CG1 C 20.4 0.2 1 643 68 68 VAL CG2 C 20.3 0.2 1 644 68 68 VAL N N 125.0 0.2 1 645 69 69 ARG H H 8.46 0.02 1 646 69 69 ARG HA H 4.04 0.02 1 647 69 69 ARG HB2 H 1.71 0.02 2 648 69 69 ARG HB3 H 2.03 0.02 2 649 69 69 ARG HD2 H 3.11 0.02 2 650 69 69 ARG HD3 H 3.13 0.02 2 651 69 69 ARG CA C 58.1 0.2 1 652 69 69 ARG CB C 30.3 0.2 1 653 69 69 ARG N N 126.9 0.2 1 654 70 70 GLU H H 9.13 0.02 1 655 70 70 GLU HA H 3.45 0.02 1 656 70 70 GLU HB2 H 2.02 0.02 2 657 70 70 GLU HB3 H 2.07 0.02 2 658 70 70 GLU HG2 H 2.29 0.02 2 659 70 70 GLU HG3 H 2.39 0.02 2 660 70 70 GLU CA C 61.1 0.2 1 661 70 70 GLU CB C 29.2 0.2 1 662 70 70 GLU CG C 36.4 0.2 1 663 70 70 GLU N N 123.4 0.2 1 664 71 71 VAL H H 7.74 0.02 1 665 71 71 VAL HA H 4.11 0.02 1 666 71 71 VAL HB H 2.30 0.02 1 667 71 71 VAL HG1 H 0.89 0.02 1 668 71 71 VAL HG2 H 0.90 0.02 1 669 71 71 VAL CA C 63.0 0.2 1 670 71 71 VAL CB C 31.8 0.2 1 671 71 71 VAL CG1 C 19.7 0.2 1 672 71 71 VAL CG2 C 20.4 0.2 1 673 71 71 VAL N N 111.3 0.2 1 674 72 72 THR H H 7.59 0.02 1 675 72 72 THR HA H 4.66 0.02 1 676 72 72 THR HB H 3.84 0.02 1 677 72 72 THR HG2 H 1.13 0.02 1 678 72 72 THR CA C 58.1 0.2 1 679 72 72 THR CB C 70.0 0.2 1 680 72 72 THR CG2 C 21.9 0.2 1 681 72 72 THR N N 112.7 0.2 1 682 73 73 ARG H H 7.13 0.02 1 683 73 73 ARG HA H 4.19 0.02 1 684 73 73 ARG HB2 H 1.78 0.02 2 685 73 73 ARG HB3 H 1.99 0.02 2 686 73 73 ARG CA C 57.6 0.2 1 687 73 73 ARG CB C 32.1 0.2 1 688 73 73 ARG N N 122.6 0.2 1 689 74 74 ARG H H 10.43 0.02 1 690 74 74 ARG HA H 4.27 0.02 1 691 74 74 ARG CA C 55.2 0.2 1 692 74 74 ARG CB C 27.0 0.2 1 693 74 74 ARG N N 119.9 0.2 1 694 75 75 ARG H H 9.91 0.02 1 695 75 75 ARG HA H 4.49 0.02 1 696 75 75 ARG CA C 54.2 0.2 1 697 75 75 ARG CB C 31.8 0.2 1 698 75 75 ARG N N 117.9 0.2 1 699 76 76 GLY H H 9.67 0.02 1 700 76 76 GLY HA2 H 4.03 0.02 2 701 76 76 GLY HA3 H 4.21 0.02 2 702 76 76 GLY CA C 45.6 0.2 1 703 76 76 GLY N N 113.3 0.2 1 704 77 77 VAL H H 9.05 0.02 1 705 77 77 VAL HA H 3.38 0.02 1 706 77 77 VAL HB H 2.09 0.02 1 707 77 77 VAL HG1 H 0.63 0.02 1 708 77 77 VAL HG2 H 0.83 0.02 1 709 77 77 VAL CA C 66.4 0.2 1 710 77 77 VAL CB C 31.1 0.2 1 711 77 77 VAL CG1 C 22.6 0.2 1 712 77 77 VAL CG2 C 22.7 0.2 1 713 77 77 VAL N N 122.2 0.2 1 714 78 78 GLY H H 9.59 0.02 1 715 78 78 GLY HA2 H 3.17 0.02 2 716 78 78 GLY HA3 H 3.48 0.02 2 717 78 78 GLY CA C 47.5 0.2 1 718 78 78 GLY N N 110.4 0.2 1 719 79 79 GLN H H 9.69 0.02 1 720 79 79 GLN HA H 3.89 0.02 1 721 79 79 GLN HB2 H 1.96 0.02 2 722 79 79 GLN HB3 H 2.35 0.02 2 723 79 79 GLN HG2 H 2.11 0.02 2 724 79 79 GLN HG3 H 2.14 0.02 2 725 79 79 GLN CA C 59.4 0.2 1 726 79 79 GLN CB C 28.1 0.2 1 727 79 79 GLN CG C 33.2 0.2 1 728 79 79 GLN N N 122.6 0.2 1 729 80 80 TYR H H 7.83 0.02 1 730 80 80 TYR HA H 4.38 0.02 1 731 80 80 TYR HB2 H 2.76 0.02 2 732 80 80 TYR HB3 H 3.16 0.02 2 733 80 80 TYR HD1 H 7.01 0.02 3 734 80 80 TYR HE1 H 6.69 0.02 3 735 80 80 TYR CA C 60.1 0.2 1 736 80 80 TYR CB C 38.6 0.2 1 737 80 80 TYR CD1 C 132.7 0.2 3 738 80 80 TYR CE1 C 118.1 0.2 3 739 80 80 TYR N N 119.5 0.2 1 740 81 81 LEU H H 8.40 0.02 1 741 81 81 LEU HA H 3.66 0.02 1 742 81 81 LEU HB2 H 1.14 0.02 2 743 81 81 LEU HB3 H 2.17 0.02 2 744 81 81 LEU HD1 H 0.63 0.02 1 745 81 81 LEU HD2 H 0.47 0.02 1 746 81 81 LEU HG H 1.09 0.02 1 747 81 81 LEU CA C 58.1 0.2 1 748 81 81 LEU CB C 42.0 0.2 1 749 81 81 LEU CD1 C 23.8 0.2 1 750 81 81 LEU CD2 C 26.7 0.2 1 751 81 81 LEU N N 117.0 0.2 1 752 82 82 LEU H H 8.13 0.02 1 753 82 82 LEU HA H 3.64 0.02 1 754 82 82 LEU HB2 H 1.37 0.02 2 755 82 82 LEU HB3 H 1.50 0.02 2 756 82 82 LEU HD1 H 0.59 0.02 1 757 82 82 LEU HD2 H 0.55 0.02 1 758 82 82 LEU HG H 1.52 0.02 1 759 82 82 LEU CA C 57.7 0.2 1 760 82 82 LEU CB C 41.0 0.2 1 761 82 82 LEU CD1 C 25.3 0.2 1 762 82 82 LEU CD2 C 24.7 0.2 1 763 82 82 LEU N N 116.3 0.2 1 764 83 83 GLU H H 8.74 0.02 1 765 83 83 GLU HA H 3.67 0.02 1 766 83 83 GLU HB2 H 1.91 0.02 2 767 83 83 GLU HB3 H 2.21 0.02 2 768 83 83 GLU HG2 H 2.21 0.02 2 769 83 83 GLU HG3 H 2.60 0.02 2 770 83 83 GLU CA C 59.9 0.2 1 771 83 83 GLU CB C 28.4 0.2 1 772 83 83 GLU CG C 35.8 0.2 1 773 83 83 GLU N N 117.5 0.2 1 774 84 84 GLU H H 8.02 0.02 1 775 84 84 GLU HA H 3.93 0.02 1 776 84 84 GLU HB2 H 1.66 0.02 2 777 84 84 GLU HB3 H 1.84 0.02 2 778 84 84 GLU CA C 58.0 0.2 1 779 84 84 GLU CB C 29.6 0.2 1 780 84 84 GLU CG C 36.6 0.2 1 781 84 84 GLU N N 117.7 0.2 1 782 85 85 VAL H H 7.94 0.02 1 783 85 85 VAL HA H 2.47 0.02 1 784 85 85 VAL HB H 1.74 0.02 1 785 85 85 VAL HG1 H 0.17 0.02 1 786 85 85 VAL HG2 H 0.21 0.02 1 787 85 85 VAL CA C 67.5 0.2 1 788 85 85 VAL CB C 30.7 0.2 1 789 85 85 VAL CG1 C 21.9 0.2 1 790 85 85 VAL CG2 C 22.8 0.2 1 791 85 85 VAL N N 123.4 0.2 1 792 86 86 LEU H H 7.78 0.02 1 793 86 86 LEU HA H 3.63 0.02 1 794 86 86 LEU HB2 H 1.40 0.02 2 795 86 86 LEU HB3 H 1.45 0.02 2 796 86 86 LEU HD1 H 0.04 0.02 1 797 86 86 LEU HD2 H -0.09 0.02 1 798 86 86 LEU HG H 1.20 0.02 1 799 86 86 LEU CA C 59.0 0.2 1 800 86 86 LEU CB C 39.8 0.2 1 801 86 86 LEU CD1 C 22.6 0.2 1 802 86 86 LEU CD2 C 22.3 0.2 1 803 86 86 LEU CG C 28.1 0.2 1 804 86 86 LEU N N 120.2 0.2 1 805 87 87 ARG H H 7.99 0.02 1 806 87 87 ARG HA H 3.91 0.02 1 807 87 87 ARG HB2 H 1.72 0.02 2 808 87 87 ARG HB3 H 1.81 0.02 2 809 87 87 ARG CA C 58.8 0.2 1 810 87 87 ARG CB C 30.7 0.2 1 811 87 87 ARG N N 118.9 0.2 1 812 88 88 ASN H H 7.75 0.02 1 813 88 88 ASN HA H 4.65 0.02 1 814 88 88 ASN HB2 H 2.71 0.02 2 815 88 88 ASN HB3 H 2.79 0.02 2 816 88 88 ASN CA C 54.3 0.2 1 817 88 88 ASN CB C 39.6 0.2 1 818 88 88 ASN N N 113.2 0.2 1 819 89 89 ASN H H 7.32 0.02 1 820 89 89 ASN HA H 5.31 0.02 1 821 89 89 ASN HB2 H 2.78 0.02 2 822 89 89 ASN HB3 H 2.95 0.02 2 823 89 89 ASN CA C 52.7 0.2 1 824 89 89 ASN CB C 41.4 0.2 1 825 89 89 ASN N N 118.0 0.2 1 826 90 90 PRO HA H 4.53 0.02 1 827 90 90 PRO HB2 H 2.06 0.02 2 828 90 90 PRO HB3 H 2.31 0.02 2 829 90 90 PRO HD2 H 3.51 0.02 2 830 90 90 PRO HD3 H 3.67 0.02 2 831 90 90 PRO HG2 H 1.92 0.02 2 832 90 90 PRO HG3 H 2.08 0.02 2 833 90 90 PRO CA C 64.6 0.2 1 834 90 90 PRO CB C 31.8 0.2 1 835 90 90 PRO CD C 51.0 0.2 1 836 90 90 PRO CG C 27.2 0.2 1 837 91 91 GLY H H 8.93 0.02 1 838 91 91 GLY HA2 H 3.61 0.02 2 839 91 91 GLY HA3 H 3.95 0.02 2 840 91 91 GLY CA C 45.0 0.2 1 841 91 91 GLY N N 108.6 0.2 1 842 92 92 VAL H H 7.23 0.02 1 843 92 92 VAL HA H 3.54 0.02 1 844 92 92 VAL HB H 1.72 0.02 1 845 92 92 VAL HG1 H -0.78 0.02 1 846 92 92 VAL HG2 H 0.37 0.02 1 847 92 92 VAL CA C 62.4 0.2 1 848 92 92 VAL CB C 31.6 0.2 1 849 92 92 VAL CG1 C 19.3 0.2 1 850 92 92 VAL CG2 C 22.0 0.2 1 851 92 92 VAL N N 121.9 0.2 1 852 93 93 SER H H 8.88 0.02 1 853 93 93 SER HA H 4.59 0.02 1 854 93 93 SER HB2 H 3.76 0.02 2 855 93 93 SER HB3 H 3.98 0.02 2 856 93 93 SER CA C 57.9 0.2 1 857 93 93 SER CB C 64.6 0.2 1 858 93 93 SER N N 121.4 0.2 1 859 94 94 CYS H H 7.33 0.02 1 860 94 94 CYS HA H 5.16 0.02 1 861 94 94 CYS HB2 H 2.78 0.02 2 862 94 94 CYS HB3 H 2.83 0.02 2 863 94 94 CYS CA C 58.0 0.2 1 864 94 94 CYS CB C 29.0 0.2 1 865 94 94 CYS N N 122.9 0.2 1 866 95 95 TRP H H 9.03 0.02 1 867 95 95 TRP HA H 5.50 0.02 1 868 95 95 TRP HB2 H 2.96 0.02 2 869 95 95 TRP HB3 H 3.20 0.02 2 870 95 95 TRP HD1 H 6.96 0.02 1 871 95 95 TRP HE1 H 10.19 0.02 1 872 95 95 TRP HH2 H 6.75 0.02 1 873 95 95 TRP HZ2 H 7.60 0.02 1 874 95 95 TRP CA C 55.6 0.2 1 875 95 95 TRP CB C 33.6 0.2 1 876 95 95 TRP CD1 C 126.2 0.2 1 877 95 95 TRP CH2 C 122.6 0.2 1 878 95 95 TRP CZ2 C 114.6 0.2 1 879 95 95 TRP N N 126.8 0.2 1 880 95 95 TRP NE1 N 130.8 0.2 1 881 96 96 TRP H H 9.02 0.02 1 882 96 96 TRP HA H 5.91 0.02 1 883 96 96 TRP HB2 H 3.18 0.02 2 884 96 96 TRP HB3 H 3.44 0.02 2 885 96 96 TRP HD1 H 7.16 0.02 1 886 96 96 TRP HE1 H 10.02 0.02 1 887 96 96 TRP HH2 H 6.89 0.02 1 888 96 96 TRP HZ2 H 7.21 0.02 1 889 96 96 TRP CA C 55.6 0.2 1 890 96 96 TRP CB C 34.0 0.2 1 891 96 96 TRP CD1 C 127.3 0.2 1 892 96 96 TRP CH2 C 124.2 0.2 1 893 96 96 TRP CZ2 C 114.0 0.2 1 894 96 96 TRP N N 123.0 0.2 1 895 96 96 TRP NE1 N 127.9 0.2 1 896 97 97 MET H H 8.61 0.02 1 897 97 97 MET HA H 4.86 0.02 1 898 97 97 MET HB2 H 1.68 0.02 2 899 97 97 MET HB3 H 2.06 0.02 2 900 97 97 MET HE H 1.83 0.02 1 901 97 97 MET HG2 H 2.62 0.02 2 902 97 97 MET HG3 H 2.68 0.02 2 903 97 97 MET CA C 54.1 0.2 1 904 97 97 MET CB C 37.7 0.2 1 905 97 97 MET CE C 18.3 0.2 1 906 97 97 MET CG C 30.9 0.2 1 907 97 97 MET N N 126.6 0.2 1 908 98 98 ALA H H 8.78 0.02 1 909 98 98 ALA HA H 4.48 0.02 1 910 98 98 ALA HB H 1.77 0.02 1 911 98 98 ALA CA C 52.1 0.2 1 912 98 98 ALA CB C 20.2 0.2 1 913 98 98 ALA N N 128.7 0.2 1 914 99 99 ASP H H 8.06 0.02 1 915 99 99 ASP HA H 4.61 0.02 1 916 99 99 ASP HB2 H 1.80 0.02 2 917 99 99 ASP HB3 H 2.63 0.02 2 918 99 99 ASP CA C 53.1 0.2 1 919 99 99 ASP CB C 40.2 0.2 1 920 99 99 ASP N N 118.7 0.2 1 921 100 100 ALA H H 6.89 0.02 1 922 100 100 ALA HA H 4.22 0.02 1 923 100 100 ALA HB H 1.39 0.02 1 924 100 100 ALA CA C 53.3 0.2 1 925 100 100 ALA CB C 18.7 0.2 1 926 100 100 ALA N N 124.1 0.2 1 927 101 101 GLY H H 8.84 0.02 1 928 101 101 GLY HA2 H 3.73 0.02 2 929 101 101 GLY HA3 H 4.04 0.02 2 930 101 101 GLY CA C 45.9 0.2 1 931 101 101 GLY N N 111.3 0.2 1 932 102 102 VAL H H 7.49 0.02 1 933 102 102 VAL HA H 4.03 0.02 1 934 102 102 VAL HB H 2.16 0.02 1 935 102 102 VAL HG1 H 0.87 0.02 1 936 102 102 VAL HG2 H 1.01 0.02 1 937 102 102 VAL CA C 62.4 0.2 1 938 102 102 VAL CB C 32.0 0.2 1 939 102 102 VAL CG1 C 22.1 0.2 1 940 102 102 VAL CG2 C 22.4 0.2 1 941 102 102 VAL N N 118.6 0.2 1 942 103 103 GLU H H 8.75 0.02 1 943 103 103 GLU HA H 4.08 0.02 1 944 103 103 GLU HB2 H 2.10 0.02 2 945 103 103 GLU HB3 H 2.13 0.02 2 946 103 103 GLU HG2 H 2.41 0.02 2 947 103 103 GLU HG3 H 2.52 0.02 2 948 103 103 GLU CA C 58.8 0.2 1 949 103 103 GLU CB C 30.2 0.2 1 950 103 103 GLU CG C 36.1 0.2 1 951 103 103 GLU N N 127.6 0.2 1 952 104 104 ASP H H 8.18 0.02 1 953 104 104 ASP HA H 4.82 0.02 1 954 104 104 ASP HB2 H 2.44 0.02 2 955 104 104 ASP HB3 H 2.83 0.02 2 956 104 104 ASP CA C 52.9 0.2 1 957 104 104 ASP CB C 42.2 0.2 1 958 104 104 ASP N N 117.6 0.2 1 959 105 105 ARG H H 9.36 0.02 1 960 105 105 ARG HA H 3.84 0.02 1 961 105 105 ARG HB2 H 1.94 0.02 2 962 105 105 ARG HB3 H 1.96 0.02 2 963 105 105 ARG CA C 60.2 0.2 1 964 105 105 ARG CB C 29.9 0.2 1 965 105 105 ARG CD C 43.0 0.2 1 966 105 105 ARG N N 128.4 0.2 1 967 106 106 GLY H H 8.62 0.02 1 968 106 106 GLY HA2 H 3.84 0.02 2 969 106 106 GLY HA3 H 4.01 0.02 2 970 106 106 GLY CA C 47.2 0.2 1 971 106 106 GLY N N 110.6 0.2 1 972 107 107 VAL H H 7.89 0.02 1 973 107 107 VAL HA H 2.98 0.02 1 974 107 107 VAL HB H 1.69 0.02 1 975 107 107 VAL HG1 H 0.47 0.02 1 976 107 107 VAL HG2 H 0.92 0.02 1 977 107 107 VAL CA C 66.3 0.2 1 978 107 107 VAL CB C 31.8 0.2 1 979 107 107 VAL CG1 C 20.3 0.2 1 980 107 107 VAL CG2 C 22.6 0.2 1 981 107 107 VAL N N 125.3 0.2 1 982 108 108 MET H H 7.74 0.02 1 983 108 108 MET HA H 3.91 0.02 1 984 108 108 MET HB2 H 1.69 0.02 2 985 108 108 MET HB3 H 1.77 0.02 2 986 108 108 MET HE H 1.64 0.02 1 987 108 108 MET CA C 56.5 0.2 1 988 108 108 MET CB C 31.0 0.2 1 989 108 108 MET CE C 18.2 0.2 1 990 108 108 MET CG C 32.3 0.2 1 991 108 108 MET N N 117.0 0.2 1 992 109 109 THR H H 8.54 0.02 1 993 109 109 THR HA H 3.70 0.02 1 994 109 109 THR HB H 4.39 0.02 1 995 109 109 THR HG2 H 1.32 0.02 1 996 109 109 THR CA C 67.1 0.2 1 997 109 109 THR CB C 68.8 0.2 1 998 109 109 THR CG2 C 21.7 0.2 1 999 109 109 THR N N 116.6 0.2 1 1000 110 110 ALA H H 7.30 0.02 1 1001 110 110 ALA HA H 4.00 0.02 1 1002 110 110 ALA HB H 1.24 0.02 1 1003 110 110 ALA CA C 55.2 0.2 1 1004 110 110 ALA CB C 17.9 0.2 1 1005 110 110 ALA N N 124.1 0.2 1 1006 111 111 PHE H H 7.96 0.02 1 1007 111 111 PHE HA H 4.21 0.02 1 1008 111 111 PHE HB2 H 2.37 0.02 2 1009 111 111 PHE HB3 H 2.76 0.02 2 1010 111 111 PHE HD1 H 7.13 0.02 3 1011 111 111 PHE HE1 H 7.09 0.02 3 1012 111 111 PHE HZ H 6.75 0.02 1 1013 111 111 PHE CA C 60.5 0.2 1 1014 111 111 PHE CB C 39.5 0.2 1 1015 111 111 PHE CD1 C 133.1 0.2 3 1016 111 111 PHE CE1 C 131.3 0.02 3 1017 111 111 PHE CZ C 128.4 0.02 1 1018 111 111 PHE N N 119.4 0.2 1 1019 112 112 MET H H 8.58 0.02 1 1020 112 112 MET HA H 3.68 0.02 1 1021 112 112 MET HB2 H 1.09 0.02 2 1022 112 112 MET HB3 H 1.19 0.02 2 1023 112 112 MET HE H 0.58 0.02 1 1024 112 112 MET CA C 56.4 0.2 1 1025 112 112 MET CB C 30.3 0.2 1 1026 112 112 MET CE C 16.0 0.2 1 1027 112 112 MET CG C 32.4 0.2 1 1028 112 112 MET N N 116.2 0.2 1 1029 113 113 GLN H H 8.58 0.02 1 1030 113 113 GLN HA H 4.46 0.02 1 1031 113 113 GLN HB2 H 2.10 0.02 2 1032 113 113 GLN HB3 H 2.22 0.02 2 1033 113 113 GLN HG2 H 2.51 0.02 2 1034 113 113 GLN HG3 H 2.68 0.02 2 1035 113 113 GLN CA C 58.9 0.2 1 1036 113 113 GLN CB C 28.0 0.2 1 1037 113 113 GLN CG C 35.2 0.2 1 1038 113 113 GLN N N 119.1 0.2 1 1039 114 114 ALA H H 7.61 0.02 1 1040 114 114 ALA HA H 4.13 0.02 1 1041 114 114 ALA HB H 1.49 0.02 1 1042 114 114 ALA CA C 54.8 0.2 1 1043 114 114 ALA CB C 16.5 0.2 1 1044 114 114 ALA N N 124.6 0.2 1 1045 115 115 LEU H H 7.08 0.02 1 1046 115 115 LEU HA H 4.18 0.02 1 1047 115 115 LEU HB2 H 1.51 0.02 2 1048 115 115 LEU HB3 H 1.80 0.02 2 1049 115 115 LEU HD1 H 0.56 0.02 1 1050 115 115 LEU HD2 H 0.41 0.02 1 1051 115 115 LEU HG H 1.35 0.02 1 1052 115 115 LEU CA C 53.5 0.2 1 1053 115 115 LEU CB C 41.7 0.2 1 1054 115 115 LEU CD1 C 25.4 0.2 1 1055 115 115 LEU CD2 C 23.4 0.2 1 1056 115 115 LEU CG C 28.2 0.2 1 1057 115 115 LEU N N 119.3 0.2 1 1058 116 116 GLY H H 7.84 0.02 1 1059 116 116 GLY HA2 H 3.82 0.02 2 1060 116 116 GLY HA3 H 4.11 0.02 2 1061 116 116 GLY CA C 45.8 0.2 1 1062 116 116 GLY N N 106.1 0.2 1 1063 117 117 PHE H H 8.36 0.02 1 1064 117 117 PHE HA H 4.69 0.02 1 1065 117 117 PHE HB2 H 2.76 0.02 2 1066 117 117 PHE HB3 H 3.02 0.02 2 1067 117 117 PHE HD1 H 6.97 0.02 3 1068 117 117 PHE HE1 H 6.88 0.02 3 1069 117 117 PHE HZ H 6.62 0.02 1 1070 117 117 PHE CA C 57.0 0.2 1 1071 117 117 PHE CB C 40.6 0.2 1 1072 117 117 PHE CD1 C 133.0 0.2 3 1073 117 117 PHE CE1 C 130.9 0.2 3 1074 117 117 PHE CZ C 128.9 0.2 1 1075 117 117 PHE N N 120.4 0.2 1 1076 118 118 THR H H 9.69 0.02 1 1077 118 118 THR HA H 4.81 0.02 1 1078 118 118 THR HB H 4.28 0.02 1 1079 118 118 THR HG2 H 1.33 0.02 1 1080 118 118 THR CA C 60.9 0.2 1 1081 118 118 THR CB C 71.0 0.2 1 1082 118 118 THR CG2 C 21.6 0.2 1 1083 118 118 THR N N 114.8 0.2 1 1084 119 119 THR H H 8.91 0.02 1 1085 119 119 THR HA H 4.28 0.02 1 1086 119 119 THR HB H 4.09 0.02 1 1087 119 119 THR HG2 H 1.18 0.02 1 1088 119 119 THR CA C 63.7 0.2 1 1089 119 119 THR CB C 68.9 0.2 1 1090 119 119 THR CG2 C 22.4 0.2 1 1091 119 119 THR N N 121.6 0.2 1 1092 120 120 GLN H H 8.49 0.02 1 1093 120 120 GLN HA H 4.71 0.02 1 1094 120 120 GLN HB2 H 1.61 0.02 2 1095 120 120 GLN HB3 H 2.37 0.02 2 1096 120 120 GLN HG2 H 2.35 0.02 2 1097 120 120 GLN HG3 H 2.43 0.02 2 1098 120 120 GLN CA C 53.1 0.2 1 1099 120 120 GLN CB C 32.2 0.2 1 1100 120 120 GLN CG C 32.9 0.2 1 1101 120 120 GLN N N 126.3 0.2 1 1102 121 121 GLN H H 8.68 0.02 1 1103 121 121 GLN HA H 4.05 0.02 1 1104 121 121 GLN HB2 H 1.99 0.02 2 1105 121 121 GLN HB3 H 2.03 0.02 2 1106 121 121 GLN HG2 H 2.32 0.02 2 1107 121 121 GLN HG3 H 2.34 0.02 2 1108 121 121 GLN CA C 57.9 0.2 1 1109 121 121 GLN CB C 27.7 0.2 1 1110 121 121 GLN CG C 33.7 0.2 1 1111 121 121 GLN N N 121.1 0.2 1 1112 122 122 GLY H H 8.78 0.02 1 1113 122 122 GLY HA2 H 3.89 0.02 2 1114 122 122 GLY HA3 H 4.16 0.02 2 1115 122 122 GLY CA C 45.6 0.2 1 1116 122 122 GLY N N 113.6 0.2 1 1117 123 123 GLY H H 7.08 0.02 1 1118 123 123 GLY HA2 H 2.44 0.02 2 1119 123 123 GLY HA3 H 3.86 0.02 2 1120 123 123 GLY CA C 46.2 0.2 1 1121 123 123 GLY N N 108.1 0.2 1 1122 124 124 TRP H H 8.25 0.02 1 1123 124 124 TRP HA H 5.32 0.02 1 1124 124 124 TRP HB2 H 2.72 0.02 2 1125 124 124 TRP HB3 H 2.95 0.02 2 1126 124 124 TRP HD1 H 7.02 0.02 1 1127 124 124 TRP HE1 H 9.71 0.02 1 1128 124 124 TRP HH2 H 6.74 0.02 1 1129 124 124 TRP HZ2 H 7.39 0.02 1 1130 124 124 TRP CA C 58.0 0.2 1 1131 124 124 TRP CB C 33.3 0.2 1 1132 124 124 TRP CD1 C 126.4 0.2 1 1133 124 124 TRP CH2 C 123.1 0.2 1 1134 124 124 TRP CZ2 C 113.5 0.2 1 1135 124 124 TRP N N 120.0 0.2 1 1136 124 124 TRP NE1 N 130.4 0.2 1 1137 125 125 GLU H H 9.15 0.02 1 1138 125 125 GLU HA H 5.99 0.02 1 1139 125 125 GLU HB2 H 2.20 0.02 2 1140 125 125 GLU HB3 H 2.22 0.02 2 1141 125 125 GLU HG2 H 2.40 0.02 2 1142 125 125 GLU HG3 H 2.53 0.02 2 1143 125 125 GLU CA C 54.0 0.2 1 1144 125 125 GLU CB C 35.2 0.2 1 1145 125 125 GLU CG C 34.6 0.2 1 1146 125 125 GLU N N 121.1 0.2 1 1147 126 126 LYS H H 9.15 0.02 1 1148 126 126 LYS HA H 4.55 0.02 1 1149 126 126 LYS HB2 H -0.23 0.02 2 1150 126 126 LYS HB3 H 0.98 0.02 2 1151 126 126 LYS CA C 55.8 0.2 1 1152 126 126 LYS CB C 34.3 0.2 1 1153 126 126 LYS N N 127.5 0.2 1 1154 127 127 CYS H H 8.95 0.02 1 1155 127 127 CYS HA H 5.13 0.02 1 1156 127 127 CYS HB2 H 2.95 0.02 2 1157 127 127 CYS HB3 H 3.07 0.02 2 1158 127 127 CYS CA C 57.7 0.2 1 1159 127 127 CYS CB C 29.0 0.2 1 1160 127 127 CYS N N 126.3 0.2 1 1161 128 128 GLY H H 8.54 0.02 1 1162 128 128 GLY CA C 45.3 0.2 1 1163 128 128 GLY N N 113.0 0.2 1 stop_ save_