data_6248 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor ; _BMRB_accession_number 6248 _BMRB_flat_file_name bmr6248.str _Entry_type original _Submission_date 2004-06-23 _Accession_date 2004-06-23 _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 Fry David C. . 2 Emerson Stephen D. . 3 Palme Stefan . . 4 Vu Binh T. . 5 Liu Chao M. . 6 Podlaski Frank . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 634 "13C chemical shifts" 373 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-29 original author . stop_ _Original_release_date 2004-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor' _Citation_status published _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 Fry David C. . 2 Emerson Stephen D. . 3 Palme Stefan . . 4 Vu Binh T. . 5 Liu Chao-Min . . 6 Podlaski Frank . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 173 _Year 2004 _Details . loop_ _Keyword MDM2 'protein-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_system_MDM2 _Saveframe_category molecular_system _Mol_system_name MDM2 _Abbreviation_common MDM2 _Enzyme_commission_number 6.3.2.- loop_ _Mol_system_component_name _Mol_label MDM2 $MDM2 'IMY ligand' $IMY stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'ubiquitin-protein ligase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MDM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Double minute 2 protein' _Name_variant 'humanized-Xenopus MDM2' _Abbreviation_common MDM2 _Molecular_mass . _Mol_thiol_state 'all free' _Details ; This is the Xenopus sequence which has been humanized via the following mutations: I50L, P92H, L95I. ; ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; NHISTSDQEKLVQPTPLLLS LLKSAGAQKETFTMKEVLYH LGQYIMAKQLYDEKQQHIVH CSNDPLGELFGVQEFSVKEH RRIYAMISRNLVSANVKESS EDIFGNV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 ASN 2 14 HIS 3 15 ILE 4 16 SER 5 17 THR 6 18 SER 7 19 ASP 8 20 GLN 9 21 GLU 10 22 LYS 11 23 LEU 12 24 VAL 13 25 GLN 14 26 PRO 15 27 THR 16 28 PRO 17 29 LEU 18 30 LEU 19 31 LEU 20 32 SER 21 33 LEU 22 34 LEU 23 35 LYS 24 36 SER 25 37 ALA 26 38 GLY 27 39 ALA 28 40 GLN 29 41 LYS 30 42 GLU 31 43 THR 32 44 PHE 33 45 THR 34 46 MET 35 47 LYS 36 48 GLU 37 49 VAL 38 50 LEU 39 51 TYR 40 52 HIS 41 53 LEU 42 54 GLY 43 55 GLN 44 56 TYR 45 57 ILE 46 58 MET 47 59 ALA 48 60 LYS 49 61 GLN 50 62 LEU 51 63 TYR 52 64 ASP 53 65 GLU 54 66 LYS 55 67 GLN 56 68 GLN 57 69 HIS 58 70 ILE 59 71 VAL 60 72 HIS 61 73 CYS 62 74 SER 63 75 ASN 64 76 ASP 65 77 PRO 66 78 LEU 67 79 GLY 68 80 GLU 69 81 LEU 70 82 PHE 71 83 GLY 72 84 VAL 73 85 GLN 74 86 GLU 75 87 PHE 76 88 SER 77 89 VAL 78 90 LYS 79 91 GLU 80 92 HIS 81 93 ARG 82 94 ARG 83 95 ILE 84 96 TYR 85 97 ALA 86 98 MET 87 99 ILE 88 100 SER 89 101 ARG 90 102 ASN 91 103 LEU 92 104 VAL 93 105 SER 94 106 ALA 95 107 ASN 96 108 VAL 97 109 LYS 98 110 GLU 99 111 SER 100 112 SER 101 113 GLU 102 114 ASP 103 115 ILE 104 116 PHE 105 117 GLY 106 118 ASN 107 119 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 1TTV "Nmr Structure Of A Complex Between Mdm2 And A Small Molecule Inhibitor" 100.00 107 100.00 100.00 2.72e-72 PDB 1YCQ "Xenopus Laevis Mdm2 Bound To The Transactivation Domain Of Human P53" 100.00 107 97.20 99.07 4.59e-70 PDB 4IPF "The 1.7a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5045337" 79.44 85 100.00 100.00 7.58e-55 PDB 4J3E "The 1.9a Crystal Structure Of Humanized Xenopus Mdm2 With Nutlin-3a" 79.44 86 100.00 100.00 6.21e-55 PDB 4J74 "The 1.2a Crystal Structure Of Humanized Xenopus Mdm2 With Ro0503918 - A Nutlin Fragment" 79.44 86 100.00 100.00 6.21e-55 PDB 4J7D "The 1.25a Crystal Structure Of Humanized Xenopus Mdm2 With A Nutlin Fragment, Ro5045331" 79.44 86 100.00 100.00 6.21e-55 PDB 4J7E "The 1.63a Crystal Structure Of Humanized Xenopus Mdm2 With A Nutlin Fragment, Ro5524529" 79.44 86 100.00 100.00 6.21e-55 PDB 4JRG "The 1.9a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5313109 - A Pyrrolidine Mdm2 Inhibitor" 79.44 85 100.00 100.00 7.58e-55 PDB 4JSC "The 2.5a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5316533 - A Pyrrolidine Mdm2 Inhibitor" 79.44 86 100.00 100.00 6.21e-55 PDB 4LWT "The 1.6a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5027344" 79.44 86 100.00 100.00 6.21e-55 PDB 4LWU "The 1.14a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5499252" 79.44 85 100.00 100.00 7.58e-55 PDB 4LWV "The 2.3a Crystal Structure Of Humanized Xenopus Mdm2 With Ro5545353" 79.44 85 100.00 100.00 7.58e-55 GB AAH74153 "MGC81897 protein [Xenopus laevis]" 100.00 473 97.20 99.07 3.65e-67 REF NP_001086070 "E3 ubiquitin-protein ligase Mdm2 [Xenopus laevis]" 100.00 473 97.20 99.07 3.65e-67 SP P56273 "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Xdm2; AltName: Full=p53-binding pr" 100.00 473 97.20 99.07 3.46e-67 stop_ save_ ############# # Ligands # ############# save_IMY _Saveframe_category ligand _Mol_type non-polymer _Name_common "IMY (1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE)" _BMRB_code . _PDB_code IMY _Molecular_mass 567.506 _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 Thu Jun 23 12:00:34 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? N5 N5 N . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? CL16 CL16 CL . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C19 C19 C . 0 . ? CL22 CL22 CL . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C34 C34 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? O3 O3 O . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? O2 O2 O . 0 . ? C30 C30 C . 0 . ? C2 C2 C . 0 . ? O1 O1 O . 0 . ? N1 N1 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N3 N3 N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H31 H31 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H323 H323 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H333 H333 H . 0 . ? H30 H30 H . 0 . ? H301 H301 H . 0 . ? H302 H302 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HN3 HN3 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 N2 ? ? DOUB C1 N5 ? ? SING C1 C34 ? ? SING N2 C3 ? ? SING N2 C2 ? ? SING C3 C4 ? ? SING C3 C13 ? ? SING C3 H3 ? ? SING C4 N5 ? ? SING C4 C19 ? ? SING C4 H4 ? ? SING C13 C14 ? ? DOUB C13 C18 ? ? DOUB C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H15 ? ? DOUB C16 C17 ? ? SING C16 CL16 ? ? SING C17 C18 ? ? SING C17 H17 ? ? SING C18 H18 ? ? SING C20 C21 ? ? DOUB C20 C19 ? ? SING C20 H20 ? ? DOUB C21 C22 ? ? SING C21 H21 ? ? SING C22 C23 ? ? SING C22 CL22 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 C19 ? ? SING C24 H24 ? ? DOUB C28 C29 ? ? SING C28 C27 ? ? SING C28 H28 ? ? SING C29 C34 ? ? SING C29 O3 ? ? DOUB C34 C25 ? ? SING C25 C26 ? ? SING C25 H25 ? ? DOUB C26 C27 ? ? SING C26 H26 ? ? SING C27 O2 ? ? SING O3 C31 ? ? SING C31 C32 ? ? SING C31 C33 ? ? SING C31 H31 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C32 H323 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C33 H333 ? ? SING O2 C30 ? ? SING C30 H30 ? ? SING C30 H301 ? ? SING C30 H302 ? ? DOUB C2 O1 ? ? SING C2 N1 ? ? SING N1 C5 ? ? SING N1 C8 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N3 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING N3 C7 ? ? SING N3 HN3 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 H81 ? ? SING C8 H82 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MDM2 'African clawed frog' 8355 Eukaryota Metazoa Xenopus laevis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MDM2 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid 'pUBS 520' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MDM2 0.6 mM '[U-13C; U-15N]' $IMY 0.6 mM . MES 50 mM [d-13] KCl 150 mM . DTT 50 mM [d-10] NaN3 1.5 mM . D2O 8 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task 'Data processing' stop_ _Details Accelrys save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.3 loop_ _Task 'Data analysis' stop_ _Details 'Johnson and Blevins' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _Sample_label $Sample_1 save_ save_1H-1H-15N-NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-15N-NOESY-HSQC _Sample_label $Sample_1 save_ save_1H-1H-15N-TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-15N-TOCSY-HSQC _Sample_label $Sample_1 save_ save_1H-1H-13C-HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-13C-HCCH-TOCSY _Sample_label $Sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $Sample_1 save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $Sample_1 save_ save_13C/15N-filtered-1H-1H-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N-filtered-1H-1H-NOESY _Sample_label $Sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-15N-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-13C-HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N-filtered-1H-1H-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details '630uL sample in a Wilmad 535-PP tube.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.02 na temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_Chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H-15N-HSQC 1H-1H-15N-NOESY-HSQC 1H-1H-15N-TOCSY-HSQC 1H-1H-13C-HCCH-TOCSY HNCACB CBCACONH 13C/15N-filtered-1H-1H-NOESY stop_ loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MDM2 _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 HIS N N 121.52 0.2 1 2 . 2 HIS H H 8.20 0.02 1 3 . 2 HIS CA C 55.91 0.2 1 4 . 2 HIS HA H 4.60 0.02 1 5 . 2 HIS CB C 30.60 0.2 1 6 . 2 HIS HB2 H 3.09 0.02 1 7 . 2 HIS HB3 H 3.09 0.02 1 8 . 3 ILE N N 124.33 0.2 1 9 . 3 ILE H H 8.16 0.02 1 10 . 3 ILE CA C 60.41 0.2 1 11 . 3 ILE HA H 4.19 0.02 1 12 . 3 ILE CB C 38.48 0.2 1 13 . 3 ILE HB H 1.84 0.02 1 14 . 3 ILE CG1 C 27.06 0.2 1 15 . 3 ILE HG12 H 1.40 0.02 1 16 . 3 ILE HG13 H 1.12 0.02 1 17 . 3 ILE CG2 C 17.22 0.2 1 18 . 3 ILE HG2 H 0.86 0.02 1 19 . 3 ILE CD1 C 12.84 0.2 1 20 . 3 ILE HD1 H 0.80 0.02 1 21 . 4 SER N N 122.55 0.2 1 22 . 4 SER H H 8.64 0.02 1 23 . 4 SER CA C 57.60 0.2 1 24 . 4 SER HA H 4.57 0.02 1 25 . 5 THR N N 118.05 0.2 1 26 . 5 THR H H 8.40 0.02 1 27 . 5 THR CA C 62.66 0.2 1 28 . 5 THR HA H 4.34 0.02 1 29 . 5 THR CB C 69.41 0.2 1 30 . 5 THR HB H 4.31 0.02 1 31 . 5 THR CG2 C 21.60 0.2 1 32 . 5 THR HG2 H 1.23 0.02 1 33 . 6 SER N N 118.90 0.2 1 34 . 6 SER H H 8.35 0.02 1 35 . 6 SER CA C 58.16 0.2 1 36 . 6 SER HA H 4.45 0.02 1 37 . 6 SER CB C 63.79 0.2 1 38 . 6 SER HB2 H 3.82 0.02 1 39 . 6 SER HB3 H 3.82 0.02 1 40 . 7 ASP N N 124.05 0.2 1 41 . 7 ASP H H 8.33 0.02 1 42 . 7 ASP CA C 54.79 0.2 1 43 . 7 ASP HB2 H 2.72 0.02 1 44 . 7 ASP HB3 H 2.72 0.02 1 45 . 8 GLN N N 120.96 0.2 1 46 . 8 GLN H H 8.22 0.02 1 47 . 8 GLN CA C 56.48 0.2 1 48 . 8 GLN HA H 4.27 0.02 1 49 . 8 GLN CB C 29.25 0.2 1 50 . 8 GLN HB2 H 2.10 0.02 1 51 . 8 GLN HB3 H 2.21 0.02 1 52 . 8 GLN CG C 34.72 0.2 1 53 . 8 GLN HG2 H 2.45 0.02 1 54 . 8 GLN HG3 H 2.40 0.02 1 55 . 8 GLN NE2 N 114.21 0.2 1 56 . 8 GLN HE21 H 7.56 0.02 2 57 . 8 GLN HE22 H 6.89 0.02 2 58 . 9 GLU N N 121.05 0.2 1 59 . 9 GLU H H 8.20 0.02 1 60 . 9 GLU CA C 55.91 0.2 1 61 . 9 GLU HA H 4.41 0.02 1 62 . 9 GLU CB C 30.60 0.2 1 63 . 9 GLU HB2 H 1.96 0.02 1 64 . 9 GLU HB3 H 2.20 0.02 1 65 . 9 GLU CG C 36.36 0.2 1 66 . 9 GLU HG2 H 2.38 0.02 1 67 . 9 GLU HG3 H 2.30 0.02 1 68 . 10 LYS N N 123.49 0.2 1 69 . 10 LYS H H 7.87 0.02 1 70 . 10 LYS CA C 55.91 0.2 1 71 . 10 LYS HA H 4.25 0.02 1 72 . 10 LYS CB C 32.85 0.2 1 73 . 10 LYS HB2 H 1.85 0.02 1 74 . 10 LYS HB3 H 1.85 0.02 1 75 . 10 LYS CG C 24.88 0.2 1 76 . 10 LYS HG2 H 1.50 0.02 1 77 . 10 LYS HG3 H 1.47 0.02 1 78 . 10 LYS CD C 29.25 0.2 1 79 . 10 LYS HD2 H 1.73 0.02 1 80 . 10 LYS HD3 H 1.73 0.02 1 81 . 10 LYS CE C 42.38 0.2 1 82 . 10 LYS HE2 H 3.02 0.02 1 83 . 10 LYS HE3 H 3.02 0.02 1 84 . 11 LEU N N 125.18 0.2 1 85 . 11 LEU H H 8.33 0.02 1 86 . 11 LEU CA C 54.23 0.2 1 87 . 11 LEU HA H 4.76 0.02 1 88 . 11 LEU CB C 42.42 0.2 1 89 . 11 LEU HB2 H 1.35 0.02 1 90 . 11 LEU HB3 H 1.72 0.02 1 91 . 11 LEU CG C 27.06 0.2 1 92 . 11 LEU HG H 1.68 0.02 1 93 . 11 LEU CD1 C 25.42 0.2 1 94 . 11 LEU HD1 H 0.88 0.02 1 95 . 11 LEU CD2 C 23.23 0.2 1 96 . 11 LEU HD2 H 0.78 0.02 1 97 . 12 VAL N N 118.15 0.2 1 98 . 12 VAL H H 9.65 0.02 1 99 . 12 VAL CA C 58.73 0.2 1 100 . 12 VAL HA H 4.81 0.02 1 101 . 12 VAL CB C 35.10 0.2 1 102 . 12 VAL HB H 2.20 0.02 1 103 . 12 VAL CG1 C 21.60 0.2 1 104 . 12 VAL HG1 H 0.90 0.02 1 105 . 12 VAL CG2 C 18.31 0.2 1 106 . 12 VAL HG2 H 0.74 0.02 1 107 . 13 GLN N N 123.12 0.2 1 108 . 13 GLN H H 8.99 0.02 1 109 . 13 GLN CA C 51.41 0.2 1 110 . 13 GLN HA H 5.27 0.02 1 111 . 13 GLN CB C 30.60 0.2 1 112 . 13 GLN HB2 H 2.20 0.02 1 113 . 13 GLN HB3 H 1.99 0.02 1 114 . 13 GLN CG C 33.62 0.2 1 115 . 13 GLN HG2 H 2.36 0.02 1 116 . 13 GLN HG3 H 2.36 0.02 1 117 . 13 GLN NE2 N 113.18 0.2 1 118 . 13 GLN HE21 H 7.56 0.02 2 119 . 13 GLN HE22 H 6.94 0.02 2 120 . 14 PRO CA C 62.10 0.2 1 121 . 14 PRO HA H 5.05 0.02 1 122 . 14 PRO CB C 32.29 0.2 1 123 . 14 PRO HB2 H 2.01 0.02 1 124 . 14 PRO HB3 H 2.01 0.02 1 125 . 14 PRO CG C 27.61 0.2 1 126 . 14 PRO HG2 H 1.92 0.02 2 127 . 14 PRO HG3 H 1.50 0.02 2 128 . 14 PRO CD C 50.85 0.2 1 129 . 14 PRO HD2 H 3.82 0.02 1 130 . 14 PRO HD3 H 4.18 0.02 1 131 . 15 THR N N 114.49 0.2 1 132 . 15 THR H H 8.06 0.02 1 133 . 15 THR CA C 60.98 0.2 1 134 . 15 THR HA H 4.36 0.02 1 135 . 15 THR CB C 67.16 0.2 1 136 . 15 THR CG2 C 22.14 0.2 1 137 . 15 THR HG2 H 1.27 0.02 1 138 . 16 PRO CA C 66.60 0.2 1 139 . 16 PRO HA H 4.17 0.02 1 140 . 16 PRO CB C 32.29 0.2 1 141 . 16 PRO HB2 H 1.93 0.02 1 142 . 16 PRO HB3 H 2.43 0.02 1 143 . 16 PRO CG C 27.61 0.2 1 144 . 16 PRO HG2 H 2.04 0.02 1 145 . 16 PRO HG3 H 2.21 0.02 1 146 . 16 PRO CD C 50.29 0.2 1 147 . 16 PRO HD2 H 3.88 0.02 2 148 . 16 PRO HD3 H 3.81 0.02 2 149 . 17 LEU N N 119.65 0.2 1 150 . 17 LEU H H 8.36 0.02 1 151 . 17 LEU CA C 57.60 0.2 1 152 . 17 LEU HA H 4.21 0.02 1 153 . 17 LEU CB C 41.29 0.2 1 154 . 17 LEU HB2 H 1.64 0.02 2 155 . 17 LEU HB3 H 1.61 0.02 2 156 . 17 LEU CG C 27.61 0.2 1 157 . 17 LEU HG H 1.46 0.02 1 158 . 17 LEU CD1 C 23.23 0.2 1 159 . 17 LEU HD1 H 0.91 0.02 1 160 . 17 LEU CD2 C 24.33 0.2 1 161 . 17 LEU HD2 H 0.85 0.02 1 162 . 18 LEU N N 121.62 0.2 1 163 . 18 LEU H H 7.57 0.02 1 164 . 18 LEU CA C 57.04 0.2 1 165 . 18 LEU HA H 4.03 0.02 1 166 . 18 LEU CB C 40.16 0.2 1 167 . 18 LEU HB2 H 2.03 0.02 1 168 . 18 LEU HB3 H 1.40 0.02 1 169 . 18 LEU CG C 27.79 0.2 1 170 . 18 LEU HG H 1.37 0.02 1 171 . 18 LEU CD1 C 21.04 0.2 2 172 . 18 LEU HD1 H 0.91 0.02 2 173 . 18 LEU CD2 C 23.23 0.2 2 174 . 18 LEU HD2 H 0.85 0.02 2 175 . 19 LEU N N 121.52 0.2 1 176 . 19 LEU H H 9.08 0.02 1 177 . 19 LEU CA C 58.16 0.2 1 178 . 19 LEU HA H 3.82 0.02 1 179 . 19 LEU CB C 41.29 0.2 1 180 . 19 LEU HB2 H 1.96 0.02 1 181 . 19 LEU HB3 H 1.45 0.02 1 182 . 19 LEU CG C 26.51 0.2 1 183 . 19 LEU HG H 1.63 0.02 1 184 . 19 LEU CD1 C 25.42 0.2 1 185 . 19 LEU HD1 H 1.06 0.02 1 186 . 19 LEU CD2 C 23.78 0.2 1 187 . 19 LEU HD2 H 1.18 0.02 1 188 . 20 SER N N 114.40 0.2 1 189 . 20 SER H H 8.11 0.02 1 190 . 20 SER CA C 61.54 0.2 1 191 . 20 SER HA H 4.12 0.02 1 192 . 20 SER CB C 63.22 0.2 1 193 . 20 SER HB2 H 3.95 0.02 1 194 . 20 SER HB3 H 3.95 0.02 1 195 . 21 LEU N N 125.08 0.2 1 196 . 21 LEU H H 7.32 0.02 1 197 . 21 LEU CA C 58.16 0.2 1 198 . 21 LEU HA H 3.95 0.02 1 199 . 21 LEU CB C 40.16 0.2 1 200 . 21 LEU HB2 H 1.55 0.02 1 201 . 21 LEU HB3 H 0.85 0.02 1 202 . 21 LEU CG C 27.06 0.2 1 203 . 21 LEU HG H 1.46 0.02 1 204 . 21 LEU CD1 C 25.97 0.2 1 205 . 21 LEU HD1 H 0.37 0.02 1 206 . 21 LEU CD2 C 23.23 0.2 1 207 . 21 LEU HD2 H 0.31 0.02 1 208 . 22 LEU N N 119.84 0.2 1 209 . 22 LEU H H 7.98 0.02 1 210 . 22 LEU CA C 57.60 0.2 1 211 . 22 LEU HA H 3.71 0.02 1 212 . 22 LEU CB C 39.04 0.2 1 213 . 22 LEU HB2 H 0.89 0.02 1 214 . 22 LEU HB3 H 1.78 0.02 1 215 . 22 LEU CG C 25.97 0.2 1 216 . 22 LEU HG H 1.82 0.02 1 217 . 22 LEU CD1 C 22.69 0.2 1 218 . 22 LEU HD1 H 0.57 0.02 1 219 . 22 LEU CD2 C 25.97 0.2 1 220 . 22 LEU HD2 H 0.10 0.02 1 221 . 23 LYS N N 120.49 0.2 1 222 . 23 LYS H H 8.83 0.02 1 223 . 23 LYS CA C 59.29 0.2 1 224 . 23 LYS HA H 4.39 0.02 1 225 . 23 LYS CB C 31.73 0.2 1 226 . 23 LYS HB2 H 1.92 0.02 1 227 . 23 LYS HB3 H 1.92 0.02 1 228 . 23 LYS CG C 25.42 0.2 1 229 . 23 LYS HG2 H 1.67 0.02 1 230 . 23 LYS HG3 H 1.40 0.02 1 231 . 23 LYS CD C 29.48 0.2 1 232 . 23 LYS HD2 H 1.68 0.02 1 233 . 23 LYS HD3 H 1.68 0.02 1 234 . 23 LYS CE C 41.28 0.2 1 235 . 23 LYS HE2 H 3.01 0.02 2 236 . 23 LYS HE3 H 2.87 0.02 2 237 . 24 SER N N 120.30 0.2 1 238 . 24 SER H H 8.11 0.02 1 239 . 24 SER CA C 61.54 0.2 1 240 . 24 SER HA H 4.38 0.02 1 241 . 24 SER CB C 62.66 0.2 1 242 . 24 SER HB2 H 4.31 0.02 2 243 . 24 SER HB3 H 4.22 0.02 2 244 . 25 ALA N N 123.30 0.2 1 245 . 25 ALA H H 7.74 0.02 1 246 . 25 ALA CA C 51.98 0.2 1 247 . 25 ALA HA H 4.55 0.02 1 248 . 25 ALA CB C 19.92 0.2 1 249 . 25 ALA HB H 1.71 0.02 1 250 . 26 GLY N N 107.46 0.2 1 251 . 26 GLY H H 7.82 0.02 1 252 . 26 GLY CA C 44.66 0.2 1 253 . 26 GLY HA2 H 4.64 0.02 1 254 . 26 GLY HA3 H 3.77 0.02 1 255 . 27 ALA N N 125.18 0.2 1 256 . 27 ALA H H 7.98 0.02 1 257 . 27 ALA CA C 53.10 0.2 1 258 . 27 ALA HA H 4.10 0.02 1 259 . 27 ALA CB C 18.79 0.2 1 260 . 27 ALA HB H 0.77 0.02 1 261 . 28 GLN N N 122.08 0.2 1 262 . 28 GLN H H 9.02 0.02 1 263 . 28 GLN CA C 54.79 0.2 1 264 . 28 GLN HA H 4.61 0.02 1 265 . 28 GLN CB C 30.04 0.2 1 266 . 28 GLN HB2 H 2.42 0.02 1 267 . 28 GLN HB3 H 1.85 0.02 1 268 . 28 GLN CG C 33.63 0.2 1 269 . 28 GLN HG2 H 2.48 0.02 1 270 . 28 GLN HG3 H 2.37 0.02 1 271 . 28 GLN NE2 N 114.40 0.2 1 272 . 28 GLN HE21 H 7.49 0.02 2 273 . 28 GLN HE22 H 6.88 0.02 2 274 . 29 LYS N N 118.80 0.2 1 275 . 29 LYS H H 7.10 0.02 1 276 . 29 LYS CA C 54.79 0.2 1 277 . 29 LYS HA H 4.53 0.02 1 278 . 29 LYS CB C 33.98 0.2 1 279 . 29 LYS HB2 H 1.52 0.02 1 280 . 29 LYS HB3 H 1.76 0.02 1 281 . 29 LYS CG C 23.68 0.2 1 282 . 29 LYS HG2 H 0.94 0.02 1 283 . 29 LYS HG3 H 1.17 0.02 1 284 . 29 LYS CD C 29.80 0.2 1 285 . 29 LYS HD2 H 1.60 0.02 1 286 . 29 LYS HD3 H 1.60 0.02 1 287 . 29 LYS CE C 41.63 0.2 1 288 . 29 LYS HE2 H 2.96 0.02 2 289 . 29 LYS HE3 H 2.88 0.02 2 290 . 30 GLU N N 114.68 0.2 1 291 . 30 GLU H H 8.12 0.02 1 292 . 30 GLU CA C 56.48 0.2 1 293 . 30 GLU HA H 4.56 0.02 1 294 . 30 GLU CB C 31.17 0.2 1 295 . 30 GLU HB2 H 2.25 0.02 1 296 . 30 GLU HB3 H 1.87 0.02 1 297 . 30 GLU CG C 36.91 0.2 1 298 . 30 GLU HG2 H 2.24 0.02 2 299 . 30 GLU HG3 H 2.21 0.02 2 300 . 31 THR N N 111.40 0.2 1 301 . 31 THR H H 6.83 0.02 1 302 . 31 THR CA C 59.85 0.2 1 303 . 31 THR HA H 4.79 0.02 1 304 . 31 THR CB C 71.10 0.2 1 305 . 31 THR HB H 4.00 0.02 1 306 . 31 THR CG2 C 21.60 0.2 1 307 . 31 THR HG2 H 1.14 0.02 1 308 . 32 PHE N N 119.74 0.2 1 309 . 32 PHE H H 8.47 0.02 1 310 . 32 PHE CA C 57.04 0.2 1 311 . 32 PHE HA H 5.09 0.02 1 312 . 32 PHE CB C 46.35 0.2 1 313 . 32 PHE HB2 H 3.60 0.02 1 314 . 32 PHE HB3 H 2.30 0.02 1 315 . 32 PHE CD1 C 131.33 0.2 1 316 . 32 PHE HD1 H 7.00 0.02 1 317 . 32 PHE CD2 C 131.33 0.2 1 318 . 32 PHE HD2 H 7.00 0.02 1 319 . 32 PHE CE1 C 130.78 0.2 1 320 . 32 PHE HE1 H 7.00 0.02 1 321 . 32 PHE CE2 C 130.78 0.2 1 322 . 32 PHE HE2 H 7.00 0.02 1 323 . 32 PHE CZ C 129.96 0.2 1 324 . 32 PHE HZ H 6.92 0.02 1 325 . 33 THR N N 112.99 0.2 1 326 . 33 THR H H 9.01 0.02 1 327 . 33 THR CA C 60.41 0.2 1 328 . 33 THR HA H 5.21 0.02 1 329 . 33 THR CB C 71.10 0.2 1 330 . 33 THR HB H 4.77 0.02 1 331 . 33 THR CG2 C 22.14 0.2 1 332 . 33 THR HG2 H 1.28 0.02 1 333 . 34 MET N N 123.68 0.2 1 334 . 34 MET H H 9.38 0.02 1 335 . 34 MET CA C 57.60 0.2 1 336 . 34 MET HA H 4.36 0.02 1 337 . 34 MET CB C 30.60 0.2 1 338 . 34 MET HB2 H 2.21 0.02 1 339 . 34 MET HB3 H 2.21 0.02 1 340 . 34 MET CG C 30.34 0.2 1 341 . 34 MET HG2 H 2.69 0.02 1 342 . 34 MET HG3 H 2.69 0.02 1 343 . 34 MET CE C 16.54 0.2 1 344 . 34 MET HE H 2.08 0.02 1 345 . 35 LYS N N 118.99 0.2 1 346 . 35 LYS H H 8.51 0.02 1 347 . 35 LYS CA C 59.85 0.2 1 348 . 35 LYS HA H 4.06 0.02 1 349 . 35 LYS CB C 32.85 0.2 1 350 . 35 LYS HB2 H 1.90 0.02 1 351 . 35 LYS HB3 H 1.94 0.02 1 352 . 35 LYS CG C 25.54 0.2 1 353 . 35 LYS HG2 H 1.63 0.02 1 354 . 35 LYS HG3 H 1.48 0.02 1 355 . 35 LYS CD C 29.51 0.2 1 356 . 35 LYS HD2 H 1.96 0.02 1 357 . 35 LYS HD3 H 1.88 0.02 1 358 . 35 LYS CE C 42.92 0.2 1 359 . 35 LYS HE2 H 3.23 0.02 1 360 . 35 LYS HE3 H 3.23 0.02 1 361 . 36 GLU N N 121.05 0.2 1 362 . 36 GLU H H 7.87 0.02 1 363 . 36 GLU CA C 59.29 0.2 1 364 . 36 GLU HA H 4.18 0.02 1 365 . 36 GLU CB C 31.73 0.2 1 366 . 36 GLU HB2 H 2.95 0.02 1 367 . 36 GLU HB3 H 2.44 0.02 1 368 . 36 GLU CG C 37.46 0.2 1 369 . 36 GLU HG2 H 2.58 0.02 2 370 . 36 GLU HG3 H 2.38 0.02 2 371 . 37 VAL N N 121.80 0.2 1 372 . 37 VAL H H 8.31 0.02 1 373 . 37 VAL CA C 67.16 0.2 1 374 . 37 VAL HA H 3.25 0.02 1 375 . 37 VAL CB C 31.17 0.2 1 376 . 37 VAL HB H 2.44 0.02 1 377 . 37 VAL CG1 C 22.77 0.2 1 378 . 37 VAL HG1 H 0.82 0.02 1 379 . 37 VAL CG2 C 23.33 0.2 1 380 . 37 VAL HG2 H 0.81 0.02 1 381 . 38 LEU N N 119.09 0.2 1 382 . 38 LEU H H 8.25 0.02 1 383 . 38 LEU CA C 58.16 0.2 1 384 . 38 LEU HA H 3.87 0.02 1 385 . 38 LEU CB C 41.85 0.2 1 386 . 38 LEU HB2 H 1.27 0.02 1 387 . 38 LEU HB3 H 2.10 0.02 1 388 . 38 LEU CG C 27.06 0.2 1 389 . 38 LEU HG H 1.73 0.02 1 390 . 38 LEU CD1 C 25.97 0.2 1 391 . 38 LEU HD1 H 1.00 0.02 1 392 . 38 LEU CD2 C 23.23 0.2 1 393 . 38 LEU HD2 H 0.54 0.02 1 394 . 39 TYR N N 120.30 0.2 1 395 . 39 TYR H H 8.11 0.02 1 396 . 39 TYR CA C 61.54 0.2 1 397 . 39 TYR HA H 4.07 0.02 1 398 . 39 TYR CB C 37.92 0.2 1 399 . 39 TYR HB2 H 3.19 0.02 1 400 . 39 TYR HB3 H 2.93 0.02 1 401 . 39 TYR CD1 C 132.70 0.2 1 402 . 39 TYR HD1 H 6.46 0.02 1 403 . 39 TYR CD2 C 132.70 0.2 1 404 . 39 TYR HD2 H 6.46 0.02 1 405 . 39 TYR CE1 C 117.93 0.2 1 406 . 39 TYR HE1 H 6.65 0.02 1 407 . 39 TYR CE2 C 117.93 0.2 1 408 . 39 TYR HE2 H 6.65 0.02 1 409 . 40 HIS N N 119.09 0.2 1 410 . 40 HIS H H 8.53 0.02 1 411 . 40 HIS CA C 59.85 0.2 1 412 . 40 HIS HA H 4.06 0.02 1 413 . 40 HIS CB C 30.60 0.2 1 414 . 40 HIS HB2 H 3.03 0.02 1 415 . 40 HIS HB3 H 2.87 0.02 1 416 . 40 HIS CD2 C 128.05 0.2 1 417 . 40 HIS HD2 H 6.70 0.02 1 418 . 40 HIS CE1 C 139.26 0.2 1 419 . 40 HIS HE1 H 7.97 0.02 1 420 . 41 LEU N N 122.18 0.2 1 421 . 41 LEU H H 8.45 0.02 1 422 . 41 LEU CA C 57.60 0.2 1 423 . 41 LEU HA H 3.93 0.02 1 424 . 41 LEU CB C 41.85 0.2 1 425 . 41 LEU HB2 H 1.88 0.02 1 426 . 41 LEU HB3 H 1.46 0.02 1 427 . 41 LEU CG C 26.51 0.2 1 428 . 41 LEU HG H 1.74 0.02 1 429 . 41 LEU CD1 C 25.97 0.2 1 430 . 41 LEU HD1 H 0.80 0.02 1 431 . 41 LEU CD2 C 23.23 0.2 1 432 . 41 LEU HD2 H 0.56 0.02 1 433 . 42 GLY N N 108.12 0.2 1 434 . 42 GLY H H 7.77 0.02 1 435 . 42 GLY CA C 46.35 0.2 1 436 . 42 GLY HA2 H 3.30 0.02 1 437 . 42 GLY HA3 H 2.68 0.02 1 438 . 43 GLN N N 120.21 0.2 1 439 . 43 GLN H H 7.58 0.02 1 440 . 43 GLN CA C 58.16 0.2 1 441 . 43 GLN HA H 3.76 0.02 1 442 . 43 GLN CB C 28.35 0.2 1 443 . 43 GLN HB2 H 2.10 0.02 1 444 . 43 GLN HB3 H 2.13 0.02 1 445 . 43 GLN NE2 N 116.27 0.2 1 446 . 43 GLN HE21 H 7.34 0.02 2 447 . 43 GLN HE22 H 6.92 0.02 2 448 . 44 TYR N N 124.90 0.2 1 449 . 44 TYR H H 8.47 0.02 1 450 . 44 TYR CA C 61.54 0.2 1 451 . 44 TYR HA H 3.97 0.02 1 452 . 44 TYR CB C 37.92 0.2 1 453 . 44 TYR HB2 H 3.55 0.02 1 454 . 44 TYR HB3 H 3.02 0.02 1 455 . 44 TYR CD1 C 132.42 0.2 1 456 . 44 TYR HD1 H 6.87 0.02 1 457 . 44 TYR CD2 C 132.42 0.2 1 458 . 44 TYR HD2 H 6.87 0.02 1 459 . 44 TYR CE1 C 117.93 0.2 1 460 . 44 TYR HE1 H 6.73 0.02 1 461 . 44 TYR CE2 C 117.93 0.2 1 462 . 44 TYR HE2 H 6.73 0.02 1 463 . 45 ILE N N 120.68 0.2 1 464 . 45 ILE H H 7.91 0.02 1 465 . 45 ILE CA C 65.48 0.2 1 466 . 45 ILE HA H 3.33 0.02 1 467 . 45 ILE CB C 37.92 0.2 1 468 . 45 ILE HB H 1.95 0.02 1 469 . 45 ILE CG1 C 30.60 0.2 1 470 . 45 ILE HG12 H 2.13 0.02 1 471 . 45 ILE HG13 H 0.93 0.02 1 472 . 45 ILE CG2 C 19.66 0.2 1 473 . 45 ILE HG2 H 1.00 0.02 1 474 . 45 ILE CD1 C 15.58 0.2 1 475 . 45 ILE HD1 H 1.12 0.02 1 476 . 46 MET N N 117.49 0.2 1 477 . 46 MET H H 7.98 0.02 1 478 . 46 MET CA C 56.48 0.2 1 479 . 46 MET HA H 4.61 0.02 1 480 . 46 MET CB C 30.60 0.2 1 481 . 46 MET HB2 H 1.83 0.02 1 482 . 46 MET HB3 H 2.19 0.02 1 483 . 46 MET CG C 30.60 0.2 1 484 . 46 MET HG2 H 2.58 0.02 1 485 . 46 MET HG3 H 2.58 0.02 1 486 . 46 MET CE C 16.54 0.2 1 487 . 46 MET HE H 1.80 0.02 1 488 . 47 ALA N N 125.74 0.2 1 489 . 47 ALA H H 8.66 0.02 1 490 . 47 ALA CA C 54.79 0.2 1 491 . 47 ALA HA H 4.12 0.02 1 492 . 47 ALA CB C 18.23 0.2 1 493 . 47 ALA HB H 1.47 0.02 1 494 . 48 LYS N N 116.27 0.2 1 495 . 48 LYS H H 7.87 0.02 1 496 . 48 LYS CA C 54.79 0.2 1 497 . 48 LYS HA H 4.12 0.02 1 498 . 48 LYS CB C 31.78 0.2 1 499 . 48 LYS HB2 H 1.69 0.02 1 500 . 48 LYS HB3 H 1.30 0.02 1 501 . 48 LYS CG C 24.33 0.2 1 502 . 48 LYS HG2 H 0.98 0.02 1 503 . 48 LYS HG3 H 1.05 0.02 1 504 . 48 LYS CD C 28.15 0.2 1 505 . 48 LYS HD2 H 1.35 0.02 1 506 . 48 LYS HD3 H 1.25 0.02 1 507 . 48 LYS CE C 42.38 0.2 1 508 . 48 LYS HE2 H 2.88 0.02 1 509 . 48 LYS HE3 H 2.88 0.02 1 510 . 49 GLN N N 117.87 0.2 1 511 . 49 GLN H H 7.80 0.02 1 512 . 49 GLN CA C 56.48 0.2 1 513 . 49 GLN HA H 3.59 0.02 1 514 . 49 GLN CB C 26.10 0.2 1 515 . 49 GLN HB2 H 2.05 0.02 1 516 . 49 GLN HB3 H 2.05 0.02 1 517 . 49 GLN CG C 34.72 0.2 1 518 . 49 GLN HG2 H 2.25 0.02 2 519 . 49 GLN HG3 H 2.19 0.02 2 520 . 49 GLN NE2 N 113.55 0.2 1 521 . 49 GLN HE21 H 7.52 0.02 2 522 . 49 GLN HE22 H 6.79 0.02 2 523 . 50 LEU N N 116.93 0.2 1 524 . 50 LEU H H 7.76 0.02 1 525 . 50 LEU CA C 54.23 0.2 1 526 . 50 LEU HA H 4.47 0.02 1 527 . 50 LEU CB C 41.29 0.2 1 528 . 50 LEU HB2 H 2.04 0.02 1 529 . 50 LEU HB3 H 1.47 0.02 1 530 . 50 LEU CG C 26.67 0.2 1 531 . 50 LEU HG H 1.46 0.02 1 532 . 50 LEU CD1 C 26.52 0.2 2 533 . 50 LEU HD1 H 0.86 0.02 1 534 . 50 LEU CD2 C 21.60 0.2 2 535 . 50 LEU HD2 H 0.86 0.02 1 536 . 51 TYR N N 115.15 0.2 1 537 . 51 TYR H H 6.77 0.02 1 538 . 51 TYR CA C 54.23 0.2 1 539 . 51 TYR HA H 5.19 0.02 1 540 . 51 TYR CB C 39.60 0.2 1 541 . 51 TYR HB2 H 3.25 0.02 1 542 . 51 TYR HB3 H 2.52 0.02 1 543 . 51 TYR CD1 C 133.52 0.2 1 544 . 51 TYR HD1 H 6.93 0.02 1 545 . 51 TYR CD2 C 133.52 0.2 1 546 . 51 TYR HD2 H 6.93 0.02 1 547 . 51 TYR CE1 C 118.20 0.2 1 548 . 51 TYR HE1 H 6.97 0.02 1 549 . 51 TYR CE2 C 118.20 0.2 1 550 . 51 TYR HE2 H 6.97 0.02 1 551 . 52 ASP N N 124.80 0.2 1 552 . 52 ASP H H 8.67 0.02 1 553 . 52 ASP CA C 54.23 0.2 1 554 . 52 ASP HA H 4.47 0.02 1 555 . 52 ASP CB C 42.42 0.2 1 556 . 52 ASP HB2 H 3.36 0.02 1 557 . 52 ASP HB3 H 2.18 0.02 1 558 . 53 GLU N N 125.74 0.2 1 559 . 53 GLU H H 8.75 0.02 1 560 . 53 GLU CA C 59.29 0.2 1 561 . 53 GLU HA H 4.06 0.02 1 562 . 53 GLU CB C 30.04 0.2 1 563 . 53 GLU HB2 H 2.03 0.02 1 564 . 53 GLU HB3 H 2.13 0.02 1 565 . 53 GLU CG C 35.81 0.2 1 566 . 53 GLU HG2 H 2.33 0.02 1 567 . 53 GLU HG3 H 2.33 0.02 1 568 . 54 LYS N N 117.96 0.2 1 569 . 54 LYS H H 8.26 0.02 1 570 . 54 LYS CA C 57.04 0.2 1 571 . 54 LYS HA H 4.46 0.02 1 572 . 54 LYS CB C 33.42 0.2 1 573 . 54 LYS HB2 H 1.93 0.02 1 574 . 54 LYS HB3 H 1.93 0.02 1 575 . 54 LYS CG C 25.42 0.2 1 576 . 54 LYS HG2 H 1.55 0.02 1 577 . 54 LYS HG3 H 1.46 0.02 1 578 . 54 LYS CD C 28.92 0.2 1 579 . 54 LYS HD2 H 1.70 0.02 1 580 . 54 LYS HD3 H 1.70 0.02 1 581 . 54 LYS CE C 41.85 0.2 1 582 . 54 LYS HE2 H 3.01 0.02 1 583 . 54 LYS HE3 H 3.01 0.02 1 584 . 55 GLN N N 122.65 0.2 1 585 . 55 GLN H H 8.36 0.02 1 586 . 55 GLN CA C 53.66 0.2 1 587 . 55 GLN HA H 4.72 0.02 1 588 . 55 GLN CB C 29.48 0.2 1 589 . 55 GLN HB2 H 1.86 0.02 2 590 . 55 GLN HB3 H 1.79 0.02 2 591 . 55 GLN CG C 33.63 0.2 1 592 . 55 GLN HG2 H 2.32 0.02 1 593 . 55 GLN HG3 H 2.22 0.02 1 594 . 55 GLN NE2 N 114.77 0.2 1 595 . 55 GLN HE21 H 7.66 0.02 2 596 . 55 GLN HE22 H 6.96 0.02 2 597 . 56 GLN N N 121.62 0.2 1 598 . 56 GLN H H 8.45 0.02 1 599 . 56 GLN CA C 59.29 0.2 1 600 . 56 GLN HA H 4.53 0.02 1 601 . 56 GLN CB C 27.79 0.2 1 602 . 56 GLN HB2 H 2.21 0.02 2 603 . 56 GLN HB3 H 1.94 0.02 2 604 . 56 GLN CG C 34.17 0.2 1 605 . 56 GLN HG2 H 2.53 0.02 1 606 . 56 GLN HG3 H 2.66 0.02 1 607 . 56 GLN NE2 N 112.05 0.2 1 608 . 56 GLN HE21 H 7.46 0.02 1 609 . 56 GLN HE22 H 6.83 0.02 1 610 . 57 HIS N N 112.15 0.2 1 611 . 57 HIS H H 7.79 0.02 1 612 . 57 HIS CA C 55.91 0.2 1 613 . 57 HIS HA H 4.31 0.02 1 614 . 57 HIS CB C 30.60 0.2 1 615 . 57 HIS HB2 H 3.08 0.02 1 616 . 57 HIS HB3 H 2.70 0.02 1 617 . 57 HIS CD2 C 118.20 0.2 1 618 . 57 HIS HD2 H 7.09 0.02 1 619 . 57 HIS CE1 C 139.26 0.2 1 620 . 57 HIS HE1 H 7.86 0.02 1 621 . 58 ILE N N 124.05 0.2 1 622 . 58 ILE H H 7.82 0.02 1 623 . 58 ILE CA C 59.29 0.2 1 624 . 58 ILE HA H 4.16 0.02 1 625 . 58 ILE CB C 36.79 0.2 1 626 . 58 ILE HB H 1.81 0.02 1 627 . 58 ILE CG1 C 26.52 0.2 1 628 . 58 ILE HG12 H 0.49 0.02 1 629 . 58 ILE HG13 H 0.80 0.02 1 630 . 58 ILE CG2 C 16.13 0.2 1 631 . 58 ILE HG2 H 0.32 0.02 1 632 . 58 ILE CD1 C 10.66 0.2 1 633 . 58 ILE HD1 H 0.61 0.02 1 634 . 59 VAL N N 128.18 0.2 1 635 . 59 VAL H H 8.56 0.02 1 636 . 59 VAL CA C 60.98 0.2 1 637 . 59 VAL HA H 3.86 0.02 1 638 . 59 VAL CB C 32.29 0.2 1 639 . 59 VAL HB H 0.40 0.02 1 640 . 59 VAL CG1 C 21.60 0.2 1 641 . 59 VAL HG1 H 0.50 0.02 1 642 . 59 VAL CG2 C 22.14 0.2 1 643 . 59 VAL HG2 H 0.52 0.02 1 644 . 60 HIS N N 126.02 0.2 1 645 . 60 HIS H H 8.35 0.02 1 646 . 60 HIS CA C 53.66 0.2 1 647 . 60 HIS HA H 5.02 0.02 1 648 . 60 HIS CB C 29.48 0.2 1 649 . 60 HIS HB2 H 3.32 0.02 2 650 . 60 HIS HB3 H 3.19 0.02 2 651 . 60 HIS CE1 C 137.34 0.2 1 652 . 60 HIS HE1 H 8.46 0.02 1 653 . 61 CYS N N 119.27 0.2 1 654 . 61 CYS H H 8.54 0.02 1 655 . 61 CYS CA C 55.91 0.2 1 656 . 61 CYS HA H 4.91 0.02 1 657 . 61 CYS CB C 28.92 0.2 1 658 . 61 CYS HB2 H 3.41 0.02 2 659 . 61 CYS HB3 H 2.31 0.02 2 660 . 62 SER N N 117.49 0.2 1 661 . 62 SER H H 8.09 0.02 1 662 . 62 SER CA C 59.85 0.2 1 663 . 62 SER HA H 4.31 0.02 1 664 . 62 SER CB C 63.22 0.2 1 665 . 62 SER HB2 H 3.95 0.02 1 666 . 62 SER HB3 H 3.95 0.02 1 667 . 63 ASN N N 120.30 0.2 1 668 . 63 ASN H H 8.90 0.02 1 669 . 63 ASN CA C 53.10 0.2 1 670 . 63 ASN CB C 37.92 0.2 1 671 . 63 ASN HB2 H 3.02 0.02 1 672 . 63 ASN HB3 H 2.77 0.02 1 673 . 63 ASN ND2 N 113.46 0.2 1 674 . 63 ASN HD21 H 7.65 0.02 1 675 . 63 ASN HD22 H 6.91 0.02 1 676 . 64 ASP N N 121.05 0.2 1 677 . 64 ASP H H 7.65 0.02 1 678 . 64 ASP CA C 51.98 0.2 1 679 . 64 ASP HA H 5.24 0.02 1 680 . 64 ASP CB C 46.94 0.2 1 681 . 64 ASP HB2 H 2.43 0.02 1 682 . 64 ASP HB3 H 2.50 0.02 1 683 . 65 PRO CA C 64.91 0.2 1 684 . 65 PRO HA H 4.46 0.02 1 685 . 65 PRO CB C 32.29 0.2 1 686 . 65 PRO HB2 H 2.43 0.02 1 687 . 65 PRO HB3 H 1.77 0.02 1 688 . 65 PRO CG C 27.61 0.2 1 689 . 65 PRO HG2 H 2.00 0.02 1 690 . 65 PRO HG3 H 2.13 0.02 1 691 . 65 PRO CD C 51.41 0.2 1 692 . 65 PRO HD2 H 3.85 0.02 1 693 . 65 PRO HD3 H 3.74 0.02 1 694 . 66 LEU N N 121.43 0.2 1 695 . 66 LEU H H 10.01 0.02 1 696 . 66 LEU CA C 58.16 0.2 1 697 . 66 LEU HA H 3.79 0.02 1 698 . 66 LEU CB C 42.98 0.2 1 699 . 66 LEU HB2 H 1.67 0.02 2 700 . 66 LEU HB3 H 1.58 0.02 2 701 . 66 LEU CG C 26.52 0.2 1 702 . 66 LEU HG H 1.46 0.02 1 703 . 66 LEU CD1 C 23.23 0.2 1 704 . 66 LEU HD1 H 0.32 0.02 1 705 . 66 LEU CD2 C 26.52 0.2 1 706 . 66 LEU HD2 H 0.86 0.02 1 707 . 67 GLY N N 107.37 0.2 1 708 . 67 GLY H H 8.15 0.02 1 709 . 67 GLY CA C 47.48 0.2 1 710 . 67 GLY HA2 H 4.23 0.02 1 711 . 67 GLY HA3 H 4.23 0.02 1 712 . 68 GLU N N 123.49 0.2 1 713 . 68 GLU H H 7.31 0.02 1 714 . 68 GLU CA C 58.16 0.2 1 715 . 68 GLU HA H 4.14 0.02 1 716 . 68 GLU CB C 29.48 0.2 1 717 . 68 GLU HB2 H 2.16 0.02 1 718 . 68 GLU HB3 H 2.16 0.02 1 719 . 68 GLU CG C 36.36 0.2 1 720 . 68 GLU HG2 H 2.30 0.02 1 721 . 68 GLU HG3 H 2.18 0.02 1 722 . 69 LEU N N 120.68 0.2 1 723 . 69 LEU H H 7.90 0.02 1 724 . 69 LEU CA C 57.04 0.2 1 725 . 69 LEU HA H 4.06 0.02 1 726 . 69 LEU CB C 41.85 0.2 1 727 . 69 LEU HB2 H 1.55 0.02 1 728 . 69 LEU HB3 H 1.55 0.02 1 729 . 69 LEU CG C 27.27 0.2 1 730 . 69 LEU HG H 1.54 0.02 1 731 . 69 LEU CD1 C 25.42 0.2 2 732 . 69 LEU HD1 H 0.66 0.02 2 733 . 69 LEU CD2 C 25.54 0.2 2 734 . 69 LEU HD2 H 0.63 0.02 2 735 . 70 PHE N N 117.12 0.2 1 736 . 70 PHE H H 8.30 0.02 1 737 . 70 PHE CA C 57.04 0.2 1 738 . 70 PHE HA H 4.46 0.02 1 739 . 70 PHE CB C 38.48 0.2 1 740 . 70 PHE HB2 H 3.53 0.02 1 741 . 70 PHE HB3 H 3.04 0.02 1 742 . 70 PHE CD1 C 132.15 0.2 1 743 . 70 PHE HD1 H 6.86 0.02 1 744 . 70 PHE CD2 C 132.15 0.2 1 745 . 70 PHE HD2 H 6.86 0.02 1 746 . 70 PHE CE1 C 129.69 0.2 1 747 . 70 PHE HE1 H 6.70 0.02 1 748 . 70 PHE CE2 C 129.69 0.2 1 749 . 70 PHE HE2 H 6.70 0.02 1 750 . 70 PHE CZ C 129.69 0.2 1 751 . 70 PHE HZ H 6.61 0.02 1 752 . 71 GLY N N 111.02 0.2 1 753 . 71 GLY H H 8.23 0.02 1 754 . 71 GLY CA C 46.35 0.2 1 755 . 71 GLY HA2 H 4.00 0.02 1 756 . 71 GLY HA3 H 3.94 0.02 1 757 . 72 VAL N N 110.65 0.2 1 758 . 72 VAL H H 7.35 0.02 1 759 . 72 VAL CA C 58.16 0.2 1 760 . 72 VAL HA H 4.79 0.02 1 761 . 72 VAL CB C 36.23 0.2 1 762 . 72 VAL HB H 2.41 0.02 1 763 . 72 VAL CG1 C 22.14 0.2 1 764 . 72 VAL HG1 H 0.98 0.02 1 765 . 72 VAL CG2 C 18.41 0.2 1 766 . 72 VAL HG2 H 0.77 0.02 1 767 . 73 GLN N N 118.99 0.2 1 768 . 73 GLN H H 8.79 0.02 1 769 . 73 GLN CA C 56.48 0.2 1 770 . 73 GLN CB C 30.04 0.2 1 771 . 73 GLN CG C 34.54 0.2 1 772 . 73 GLN HG2 H 2.45 0.02 2 773 . 73 GLN HG3 H 2.40 0.02 2 774 . 74 GLU N N 119.09 0.2 1 775 . 74 GLU H H 7.65 0.02 1 776 . 74 GLU CA C 54.23 0.2 1 777 . 74 GLU HA H 5.53 0.02 1 778 . 74 GLU CB C 32.85 0.2 1 779 . 74 GLU HB2 H 2.15 0.02 1 780 . 74 GLU HB3 H 1.94 0.02 1 781 . 74 GLU CG C 35.27 0.2 1 782 . 74 GLU HG2 H 2.04 0.02 1 783 . 74 GLU HG3 H 2.04 0.02 1 784 . 75 PHE N N 116.74 0.2 1 785 . 75 PHE H H 8.20 0.02 1 786 . 75 PHE CA C 56.48 0.2 1 787 . 75 PHE HA H 4.88 0.02 1 788 . 75 PHE CB C 39.60 0.2 1 789 . 75 PHE HB2 H 3.20 0.02 1 790 . 75 PHE HB3 H 3.02 0.02 1 791 . 75 PHE CD1 C 132.15 0.2 1 792 . 75 PHE HD1 H 6.84 0.02 1 793 . 75 PHE CD2 C 132.15 0.2 1 794 . 75 PHE HD2 H 6.84 0.02 1 795 . 75 PHE CE1 C 130.23 0.2 1 796 . 75 PHE HE1 H 7.02 0.02 1 797 . 75 PHE CE2 C 130.23 0.2 1 798 . 75 PHE HE2 H 7.02 0.02 1 799 . 75 PHE CZ C 129.69 0.2 1 800 . 75 PHE HZ H 6.65 0.02 1 801 . 76 SER N N 114.68 0.2 1 802 . 76 SER H H 8.79 0.02 1 803 . 76 SER CA C 54.23 0.2 1 804 . 76 SER HA H 5.51 0.02 1 805 . 76 SER CB C 63.79 0.2 1 806 . 76 SER HB2 H 3.86 0.02 1 807 . 76 SER HB3 H 3.93 0.02 1 808 . 77 VAL N N 122.55 0.2 1 809 . 77 VAL H H 9.31 0.02 1 810 . 77 VAL CA C 63.22 0.2 1 811 . 77 VAL HA H 4.26 0.02 1 812 . 77 VAL CB C 30.04 0.2 1 813 . 77 VAL HB H 2.31 0.02 1 814 . 77 VAL CG1 C 23.23 0.2 1 815 . 77 VAL HG1 H 1.12 0.02 1 816 . 77 VAL CG2 C 17.22 0.2 1 817 . 77 VAL HG2 H 0.40 0.02 1 818 . 78 LYS N N 118.52 0.2 1 819 . 78 LYS H H 8.04 0.02 1 820 . 78 LYS CA C 56.48 0.2 1 821 . 78 LYS HA H 4.03 0.02 1 822 . 78 LYS CB C 31.73 0.2 1 823 . 78 LYS HB2 H 1.87 0.02 1 824 . 78 LYS HB3 H 1.55 0.02 1 825 . 78 LYS CG C 25.42 0.2 1 826 . 78 LYS HG2 H 1.22 0.02 2 827 . 78 LYS HG3 H 1.18 0.02 2 828 . 78 LYS CD C 28.70 0.2 1 829 . 78 LYS HD2 H 1.37 0.02 1 830 . 78 LYS HD3 H 1.45 0.02 1 831 . 78 LYS CE C 41.28 0.2 1 832 . 78 LYS HE2 H 2.48 0.02 2 833 . 78 LYS HE3 H 2.38 0.02 2 834 . 79 GLU N N 122.37 0.2 1 835 . 79 GLU H H 7.65 0.02 1 836 . 79 GLU CA C 54.23 0.2 1 837 . 79 GLU HA H 4.57 0.02 1 838 . 79 GLU CB C 27.79 0.2 1 839 . 79 GLU HB2 H 2.42 0.02 2 840 . 79 GLU HB3 H 2.28 0.02 2 841 . 79 GLU CG C 36.79 0.2 1 842 . 79 GLU HG2 H 2.37 0.02 1 843 . 79 GLU HG3 H 2.18 0.02 1 844 . 80 HIS N N 123.40 0.2 1 845 . 80 HIS H H 7.92 0.02 1 846 . 80 HIS CA C 59.29 0.2 1 847 . 80 HIS HA H 4.32 0.02 1 848 . 80 HIS CB C 30.60 0.2 1 849 . 80 HIS HB2 H 2.26 0.02 2 850 . 80 HIS HB3 H 2.07 0.02 2 851 . 80 HIS CD2 C 128.59 0.2 1 852 . 80 HIS HD2 H 7.09 0.02 1 853 . 81 ARG N N 119.65 0.2 1 854 . 81 ARG H H 8.70 0.02 1 855 . 81 ARG CA C 58.16 0.2 1 856 . 81 ARG HA H 4.07 0.02 1 857 . 81 ARG CB C 29.48 0.2 1 858 . 81 ARG HB2 H 2.13 0.02 1 859 . 81 ARG HB3 H 2.07 0.02 1 860 . 81 ARG CG C 27.22 0.2 1 861 . 81 ARG HG2 H 1.64 0.02 1 862 . 81 ARG HG3 H 1.64 0.02 1 863 . 81 ARG CD C 43.54 0.2 1 864 . 81 ARG HD2 H 3.24 0.02 1 865 . 81 ARG HD3 H 3.24 0.02 1 866 . 82 ARG N N 121.90 0.2 1 867 . 82 ARG H H 7.79 0.02 1 868 . 82 ARG CA C 58.73 0.2 1 869 . 82 ARG HA H 4.07 0.02 1 870 . 82 ARG CB C 30.60 0.2 1 871 . 82 ARG HB2 H 1.96 0.02 1 872 . 82 ARG HB3 H 2.06 0.02 1 873 . 82 ARG CG C 27.22 0.2 1 874 . 82 ARG HG2 H 1.53 0.02 1 875 . 82 ARG HG3 H 1.53 0.02 1 876 . 82 ARG CD C 43.47 0.2 1 877 . 82 ARG HD2 H 3.25 0.02 2 878 . 82 ARG HD3 H 3.14 0.02 2 879 . 83 ILE N N 122.65 0.2 1 880 . 83 ILE H H 7.98 0.02 1 881 . 83 ILE CA C 65.48 0.2 1 882 . 83 ILE HA H 3.31 0.02 1 883 . 83 ILE CB C 37.35 0.2 1 884 . 83 ILE HB H 1.97 0.02 1 885 . 83 ILE CG1 C 29.80 0.2 1 886 . 83 ILE HG12 H 0.71 0.02 1 887 . 83 ILE HG13 H 1.69 0.02 1 888 . 83 ILE CG2 C 17.22 0.2 1 889 . 83 ILE HG2 H 0.63 0.02 1 890 . 83 ILE CD1 C 15.03 0.2 1 891 . 83 ILE HD1 H 1.00 0.02 1 892 . 84 TYR N N 121.05 0.2 1 893 . 84 TYR H H 8.58 0.02 1 894 . 84 TYR CA C 62.66 0.2 1 895 . 84 TYR HA H 3.93 0.02 1 896 . 84 TYR CB C 37.92 0.2 1 897 . 84 TYR HB2 H 3.03 0.02 1 898 . 84 TYR HB3 H 3.03 0.02 1 899 . 84 TYR CD1 C 132.15 0.2 1 900 . 84 TYR HD1 H 7.05 0.02 1 901 . 84 TYR CD2 C 132.15 0.2 1 902 . 84 TYR HD2 H 7.05 0.02 1 903 . 84 TYR CE1 C 118.20 0.2 1 904 . 84 TYR HE1 H 6.77 0.02 1 905 . 84 TYR CE2 C 118.20 0.2 1 906 . 84 TYR HE2 H 6.77 0.02 1 907 . 85 ALA N N 123.68 0.2 1 908 . 85 ALA H H 7.97 0.02 1 909 . 85 ALA CA C 54.79 0.2 1 910 . 85 ALA HA H 4.11 0.02 1 911 . 85 ALA CB C 18.23 0.2 1 912 . 85 ALA HB H 1.53 0.02 1 913 . 86 MET N N 120.49 0.2 1 914 . 86 MET H H 8.06 0.02 1 915 . 86 MET CA C 59.29 0.2 1 916 . 86 MET HA H 3.78 0.02 1 917 . 86 MET CB C 31.17 0.2 1 918 . 86 MET HB2 H 1.03 0.02 1 919 . 86 MET HB3 H 1.29 0.02 1 920 . 86 MET CG C 30.29 0.2 1 921 . 86 MET HG2 H 2.32 0.02 1 922 . 86 MET HG3 H 2.09 0.02 1 923 . 87 ILE N N 120.59 0.2 1 924 . 87 ILE H H 8.18 0.02 1 925 . 87 ILE CA C 66.04 0.2 1 926 . 87 ILE HA H 3.38 0.02 1 927 . 87 ILE CB C 37.92 0.2 1 928 . 87 ILE HB H 1.70 0.02 1 929 . 87 ILE CG1 C 29.80 0.2 1 930 . 87 ILE HG12 H 1.77 0.02 1 931 . 87 ILE HG13 H 0.72 0.02 1 932 . 87 ILE CG2 C 17.77 0.2 1 933 . 87 ILE HG2 H 0.74 0.02 1 934 . 87 ILE CD1 C 15.58 0.2 1 935 . 87 ILE HD1 H 0.71 0.02 1 936 . 88 SER N N 116.18 0.2 1 937 . 88 SER H H 8.27 0.02 1 938 . 88 SER CA C 62.10 0.2 1 939 . 88 SER HA H 3.96 0.02 1 940 . 89 ARG N N 119.65 0.2 1 941 . 89 ARG H H 7.19 0.02 1 942 . 89 ARG CA C 57.60 0.2 1 943 . 89 ARG HA H 4.36 0.02 1 944 . 89 ARG CB C 30.04 0.2 1 945 . 89 ARG HB2 H 1.95 0.02 1 946 . 89 ARG HB3 H 1.95 0.02 1 947 . 89 ARG CG C 27.06 0.2 1 948 . 89 ARG HG2 H 1.78 0.02 1 949 . 89 ARG HG3 H 1.78 0.02 1 950 . 89 ARG CD C 43.47 0.2 1 951 . 89 ARG HD2 H 3.25 0.02 1 952 . 89 ARG HD3 H 3.25 0.02 1 953 . 90 ASN N N 119.84 0.2 1 954 . 90 ASN H H 8.28 0.02 1 955 . 90 ASN CA C 53.66 0.2 1 956 . 90 ASN HA H 4.92 0.02 1 957 . 90 ASN CB C 41.29 0.2 1 958 . 90 ASN HB2 H 3.16 0.02 1 959 . 90 ASN HB3 H 2.50 0.02 1 960 . 90 ASN ND2 N 118.15 0.2 1 961 . 90 ASN HD21 H 7.55 0.02 1 962 . 90 ASN HD22 H 7.19 0.02 1 963 . 91 LEU N N 118.15 0.2 1 964 . 91 LEU H H 7.03 0.02 1 965 . 91 LEU CA C 53.10 0.2 1 966 . 91 LEU HA H 5.10 0.02 1 967 . 91 LEU CB C 43.54 0.2 1 968 . 91 LEU HB2 H 1.44 0.02 1 969 . 91 LEU HB3 H 1.77 0.02 1 970 . 91 LEU CG C 24.88 0.2 1 971 . 91 LEU HG H 2.03 0.02 1 972 . 91 LEU CD1 C 25.97 0.2 1 973 . 91 LEU HD1 H 0.86 0.02 1 974 . 91 LEU CD2 C 22.14 0.2 1 975 . 91 LEU HD2 H 0.66 0.02 1 976 . 92 VAL N N 123.40 0.2 1 977 . 92 VAL H H 8.94 0.02 1 978 . 92 VAL CA C 62.66 0.2 1 979 . 92 VAL HA H 4.04 0.02 1 980 . 92 VAL CB C 32.85 0.2 1 981 . 92 VAL HB H 2.02 0.02 1 982 . 92 VAL CG1 C 21.05 0.2 1 983 . 92 VAL HG1 H 0.95 0.02 1 984 . 92 VAL CG2 C 21.05 0.2 1 985 . 92 VAL HG2 H 0.95 0.02 1 986 . 93 SER N N 121.33 0.2 1 987 . 93 SER H H 8.46 0.02 1 988 . 93 SER CA C 58.16 0.2 1 989 . 93 SER HA H 3.95 0.02 1 990 . 94 ALA N N 128.18 0.2 1 991 . 94 ALA H H 8.44 0.02 1 992 . 94 ALA CA C 51.98 0.2 1 993 . 94 ALA HA H 4.40 0.02 1 994 . 94 ALA CB C 19.36 0.2 1 995 . 94 ALA HB H 1.41 0.02 1 996 . 95 ASN N N 119.55 0.2 1 997 . 95 ASN H H 8.46 0.02 1 998 . 95 ASN CA C 53.10 0.2 1 999 . 95 ASN HA H 4.76 0.02 1 1000 . 95 ASN CB C 38.48 0.2 1 1001 . 95 ASN HB2 H 2.80 0.02 1 1002 . 95 ASN HB3 H 2.80 0.02 1 1003 . 95 ASN ND2 N 115.34 0.2 1 1004 . 95 ASN HD21 H 7.66 0.02 1 1005 . 95 ASN HD22 H 6.92 0.02 1 1006 . 96 VAL N N 122.37 0.2 1 1007 . 96 VAL H H 8.17 0.02 1 1008 . 96 VAL CA C 62.10 0.2 1 1009 . 96 VAL HA H 4.14 0.02 1 1010 . 96 VAL CB C 32.85 0.2 1 1011 . 96 VAL HB H 2.10 0.02 1 1012 . 96 VAL CG1 C 20.50 0.2 1 1013 . 96 VAL HG1 H 0.95 0.02 1 1014 . 96 VAL CG2 C 20.50 0.2 1 1015 . 96 VAL HG2 H 0.95 0.02 1 1016 . 97 LYS N N 126.58 0.2 1 1017 . 97 LYS H H 8.42 0.02 1 1018 . 97 LYS CA C 55.91 0.2 1 1019 . 97 LYS HA H 4.35 0.02 1 1020 . 97 LYS CB C 32.85 0.2 1 1021 . 97 LYS HB2 H 1.85 0.02 1 1022 . 97 LYS HB3 H 1.78 0.02 1 1023 . 97 LYS CG C 24.33 0.2 1 1024 . 97 LYS HG2 H 1.43 0.02 1 1025 . 97 LYS HG3 H 1.46 0.02 1 1026 . 97 LYS CD C 28.70 0.2 1 1027 . 97 LYS HD2 H 1.70 0.02 1 1028 . 97 LYS HD3 H 1.70 0.02 1 1029 . 97 LYS CE C 41.83 0.2 1 1030 . 97 LYS HE2 H 3.01 0.02 1 1031 . 97 LYS HE3 H 3.01 0.02 1 1032 . 98 GLU N N 124.15 0.2 1 1033 . 98 GLU H H 8.50 0.02 1 1034 . 98 GLU CA C 56.48 0.2 1 1035 . 98 GLU HA H 4.32 0.02 1 1036 . 98 GLU CB C 30.04 0.2 1 1037 . 98 GLU HB2 H 2.08 0.02 2 1038 . 98 GLU HB3 H 1.94 0.02 2 1039 . 98 GLU CG C 36.36 0.2 1 1040 . 98 GLU HG2 H 2.28 0.02 1 1041 . 98 GLU HG3 H 2.28 0.02 1 1042 . 99 SER N N 118.52 0.2 1 1043 . 99 SER H H 8.43 0.02 1 1044 . 99 SER CA C 58.16 0.2 1 1045 . 99 SER HA H 4.50 0.02 1 1046 . 99 SER CB C 63.79 0.2 1 1047 . 99 SER HB2 H 3.82 0.02 1 1048 . 99 SER HB3 H 3.82 0.02 1 1049 . 100 SER N N 119.74 0.2 1 1050 . 100 SER H H 8.47 0.02 1 1051 . 100 SER CA C 58.16 0.2 1 1052 . 100 SER HA H 4.48 0.02 1 1053 . 100 SER CB C 63.79 0.2 1 1054 . 100 SER HB2 H 3.82 0.02 1 1055 . 100 SER HB3 H 3.82 0.02 1 1056 . 101 GLU N N 123.87 0.2 1 1057 . 101 GLU H H 8.44 0.02 1 1058 . 101 GLU CA C 56.48 0.2 1 1059 . 101 GLU HA H 4.30 0.02 1 1060 . 101 GLU CB C 30.04 0.2 1 1061 . 101 GLU HB2 H 2.00 0.02 1 1062 . 101 GLU HB3 H 2.25 0.02 1 1063 . 101 GLU CG C 36.23 0.2 1 1064 . 101 GLU HG2 H 2.27 0.02 1 1065 . 101 GLU HG3 H 2.27 0.02 1 1066 . 102 ASP N N 123.02 0.2 1 1067 . 102 ASP H H 8.33 0.02 1 1068 . 102 ASP CA C 54.23 0.2 1 1069 . 102 ASP HA H 4.60 0.02 1 1070 . 102 ASP CB C 40.73 0.2 1 1071 . 102 ASP HB2 H 2.67 0.02 1 1072 . 102 ASP HB3 H 2.62 0.02 1 1073 . 103 ILE N N 121.62 0.2 1 1074 . 103 ILE H H 7.91 0.02 1 1075 . 103 ILE CA C 61.54 0.2 1 1076 . 103 ILE HA H 4.07 0.02 1 1077 . 103 ILE CB C 38.48 0.2 1 1078 . 103 ILE HB H 1.75 0.02 1 1079 . 103 ILE CG1 C 27.06 0.2 1 1080 . 103 ILE HG12 H 1.00 0.02 1 1081 . 103 ILE HG13 H 1.10 0.02 1 1082 . 103 ILE CG2 C 17.22 0.2 1 1083 . 103 ILE HG2 H 0.68 0.02 1 1084 . 103 ILE CD1 C 12.84 0.2 1 1085 . 103 ILE HD1 H 0.75 0.02 1 1086 . 104 PHE N N 123.96 0.2 1 1087 . 104 PHE H H 8.25 0.02 1 1088 . 104 PHE CA C 57.60 0.2 1 1089 . 104 PHE HA H 4.65 0.02 1 1090 . 104 PHE CB C 39.04 0.2 1 1091 . 104 PHE HB2 H 3.23 0.02 1 1092 . 104 PHE HB3 H 3.00 0.02 1 1093 . 104 PHE CD1 C 131.88 0.2 1 1094 . 104 PHE HD1 H 7.28 0.02 1 1095 . 104 PHE CD2 C 131.88 0.2 1 1096 . 104 PHE HD2 H 7.28 0.02 1 1097 . 105 GLY N N 111.30 0.2 1 1098 . 105 GLY H H 8.21 0.02 1 1099 . 105 GLY CA C 45.23 0.2 1 1100 . 105 GLY HA2 H 3.94 0.02 1 1101 . 105 GLY HA3 H 3.94 0.02 1 1102 . 106 ASN N N 120.77 0.2 1 1103 . 106 ASN H H 8.34 0.02 1 1104 . 106 ASN CA C 53.10 0.2 1 1105 . 106 ASN HA H 4.78 0.02 1 1106 . 106 ASN CB C 39.04 0.2 1 1107 . 106 ASN HB2 H 2.84 0.02 1 1108 . 106 ASN HB3 H 2.74 0.02 1 1109 . 106 ASN ND2 N 114.77 0.2 1 1110 . 106 ASN HD21 H 7.66 0.02 1 1111 . 106 ASN HD22 H 6.96 0.02 1 1112 . 107 VAL N N 125.18 0.2 1 1113 . 107 VAL H H 7.71 0.02 1 1114 . 107 VAL CA C 63.22 0.2 1 1115 . 107 VAL HA H 4.07 0.02 1 1116 . 107 VAL CB C 32.85 0.2 1 1117 . 107 VAL HB H 2.11 0.02 1 1118 . 107 VAL CG1 C 19.96 0.2 1 1119 . 107 VAL HG1 H 0.89 0.02 1 1120 . 107 VAL CG2 C 19.96 0.2 1 1121 . 107 VAL HG2 H 0.89 0.02 1 stop_ save_