data_6002 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the C-terminal domain of p63 ; _BMRB_accession_number 6002 _BMRB_flat_file_name bmr6002.str _Entry_type original _Submission_date 2003-11-11 _Accession_date 2003-11-11 _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 Cadot Bruno . . 2 Candi Eleonora . . 3 Cicero Daniel O. . 4 Desideri Alesssandro . . 5 Mele Sonia . . 6 Melino Gerry . . 7 Paci Maurizio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 423 "13C chemical shifts" 337 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-22 original author . stop_ _Original_release_date 2007-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the p63 SAM domain and dynamical properties of G534V and T537P pathological mutants, identified in the AEC syndrome ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16679535 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cicero Daniel O. . 2 Falconi M. . . 3 Candi Eleonora . . 4 Mele Sonia . . 5 Cadot Bruno . . 6 'Di Venere' A. . . 7 Rufini S. . . 8 Melino Gerry . . 9 Desideri Alessandro . . stop_ _Journal_abbreviation 'Cell Biochem. Biophys.' _Journal_volume 44 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 475 _Page_last 489 _Year 2006 _Details . loop_ _Keyword 'NMR spectroscopy' p53 'SAM domain' 'tumor suppressor' stop_ save_ ################################## # Molecular system description # ################################## save_system_p63 _Saveframe_category molecular_system _Mol_system_name 'p63 monomer' _Abbreviation_common p63 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'p63 monomer' $p63 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p63 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common polymer _Name_variant p63alpha _Abbreviation_common p63 _Molecular_mass 8379 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; PPPYPTDCSIVSFLARLGCS SCLDYFTTQGLTTIYQIEHY SMDDLASLKIPEQFRHAIWK GILDHRQLHEFAAAS ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 PRO 3 PRO 4 TYR 5 PRO 6 THR 7 ASP 8 CYS 9 SER 10 ILE 11 VAL 12 SER 13 PHE 14 LEU 15 ALA 16 ARG 17 LEU 18 GLY 19 CYS 20 SER 21 SER 22 CYS 23 LEU 24 ASP 25 TYR 26 PHE 27 THR 28 THR 29 GLN 30 GLY 31 LEU 32 THR 33 THR 34 ILE 35 TYR 36 GLN 37 ILE 38 GLU 39 HIS 40 TYR 41 SER 42 MET 43 ASP 44 ASP 45 LEU 46 ALA 47 SER 48 LEU 49 LYS 50 ILE 51 PRO 52 GLU 53 GLN 54 PHE 55 ARG 56 HIS 57 ALA 58 ILE 59 TRP 60 LYS 61 GLY 62 ILE 63 LEU 64 ASP 65 HIS 66 ARG 67 GLN 68 LEU 69 HIS 70 GLU 71 PHE 72 ALA 73 ALA 74 ALA 75 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1RG6 "Solution Structure Of The C-Terminal Domain Of P63" 100.00 75 100.00 100.00 4.34e-48 PDB 2Y9U "Structural Basis Of P63a Sam Domain Mutants Involved In Aec Syndrome" 90.67 69 97.06 98.53 2.67e-41 GB ELW50906 "Tumor protein 63 [Tupaia chinensis]" 97.33 711 97.26 100.00 6.06e-43 REF XP_006156783 "PREDICTED: tumor protein 63 isoform X1 [Tupaia chinensis]" 97.33 586 97.26 100.00 1.47e-43 REF XP_006156784 "PREDICTED: tumor protein 63 isoform X2 [Tupaia chinensis]" 97.33 582 97.26 100.00 1.40e-43 stop_ 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 $p63 Human 9606 Eukaryota Metazoa Homo sapiens p63 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 $p63 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pGEXsx2 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 $p63 0.75 mM [U-15N] 'sodium posphate' 25 mM . 'sodium chloride' 150 mM . AEBSF 1 mM . DTT 3 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p63 0.25 mM '[U-13C; U-15N]' 'sodium posphate' 25 mM . 'sodium chloride' 150 mM . AEBSF 1 mM . DTT 3 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRView _Version 5 loop_ _Task 'peak-picking analysis of processed data' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Task 'graphic processing' stop_ _Details . save_ save_X-plor _Saveframe_category software _Name X-PLOR _Version 3.8 loop_ _Task 'Structure calculation' stop_ _Details . save_ save_Procheck_NMR _Saveframe_category software _Name 'Procheck NMR' _Version . loop_ _Task 'Structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_CBCA(co)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(co)NH' _Sample_label . save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_HBHA(co)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(co)NH' _Sample_label . save_ save_3D_HACACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACACO' _Sample_label . save_ save_2D_HACA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HACA' _Sample_label . save_ save_3D_hCCH_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH TOCSY' _Sample_label . save_ save_3D_HcCH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH TOCSY' _Sample_label . save_ save_3D_HcCH_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH COSY' _Sample_label . save_ save_3D_hCCH_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH COSY' _Sample_label . save_ save_3D_C13,N15_edited_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13,N15 edited NOESY' _Sample_label . save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(co)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(co)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACACO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HACA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HcCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13,N15 edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Exp-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 pH temperature 298 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Exp-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'p63 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 PRO CA C 62.910 0.05 1 2 . 3 PRO HA H 4.489 0.02 1 3 . 3 PRO CB C 31.630 0.05 1 4 . 3 PRO HB3 H 2.263 0.02 2 5 . 3 PRO HB2 H 1.890 0.02 2 6 . 3 PRO CG C 27.172 0.05 1 7 . 3 PRO HG3 H 2.035 0.02 1 8 . 3 PRO HG2 H 2.035 0.02 1 9 . 3 PRO CD C 50.780 0.05 1 10 . 3 PRO HD3 H 3.712 0.02 2 11 . 3 PRO HD2 H 3.906 0.02 2 12 . 3 PRO C C 176.200 0.05 1 13 . 4 TYR N N 122.620 0.05 1 14 . 4 TYR H H 8.310 0.02 1 15 . 4 TYR CA C 56.041 0.05 1 16 . 4 TYR HA H 4.721 0.02 1 17 . 4 TYR CB C 37.974 0.05 1 18 . 4 TYR HB3 H 3.074 0.02 2 19 . 4 TYR HB2 H 2.937 0.02 2 20 . 4 TYR CD1 C 132.680 0.05 1 21 . 4 TYR HD1 H 7.205 0.02 1 22 . 4 TYR CE1 C 117.460 0.05 1 23 . 4 TYR HE1 H 6.849 0.02 1 24 . 4 TYR CE2 C 117.460 0.05 1 25 . 4 TYR HE2 H 6.849 0.02 1 26 . 4 TYR CD2 C 132.680 0.05 1 27 . 4 TYR HD2 H 7.205 0.02 1 28 . 4 TYR C C 174.243 0.05 1 29 . 5 PRO CA C 62.895 0.05 1 30 . 5 PRO HA H 4.559 0.02 1 31 . 5 PRO CB C 31.891 0.05 1 32 . 5 PRO HB3 H 2.074 0.02 2 33 . 5 PRO HB2 H 2.345 0.02 2 34 . 5 PRO CG C 27.182 0.05 1 35 . 5 PRO HG3 H 2.035 0.02 1 36 . 5 PRO HG2 H 2.035 0.02 1 37 . 5 PRO CD C 50.325 0.05 1 38 . 5 PRO HD3 H 3.787 0.02 2 39 . 5 PRO HD2 H 3.499 0.02 2 40 . 5 PRO C C 176.800 0.05 1 41 . 6 THR N N 115.180 0.05 1 42 . 6 THR H H 8.325 0.02 1 43 . 6 THR CA C 62.560 0.05 1 44 . 6 THR HA H 4.317 0.02 1 45 . 6 THR CB C 69.270 0.05 1 46 . 6 THR HB H 4.345 0.02 1 47 . 6 THR CG2 C 21.652 0.05 1 48 . 6 THR HG2 H 1.324 0.02 1 49 . 6 THR C C 174.563 0.05 1 50 . 7 ASP CA C 53.463 0.05 1 51 . 7 ASP HA H 4.832 0.02 1 52 . 7 ASP CB C 40.570 0.05 1 53 . 7 ASP HB3 H 2.913 0.02 2 54 . 7 ASP HB2 H 2.779 0.02 2 55 . 7 ASP CG C 180.400 0.05 1 56 . 7 ASP C C 176.100 0.05 1 57 . 8 CYS N N 122.580 0.05 1 58 . 8 CYS H H 8.245 0.02 1 59 . 8 CYS CA C 57.625 0.05 1 60 . 8 CYS HA H 4.675 0.02 1 61 . 8 CYS CB C 27.923 0.05 1 62 . 8 CYS HB3 H 2.892 0.02 2 63 . 8 CYS HB2 H 2.978 0.02 2 64 . 8 CYS C C 174.000 0.05 1 65 . 9 SER N N 120.120 0.05 1 66 . 9 SER H H 8.769 0.02 1 67 . 9 SER CA C 58.587 0.05 1 68 . 9 SER HA H 4.530 0.02 1 69 . 9 SER CB C 63.900 0.05 1 70 . 9 SER HB3 H 4.223 0.02 2 71 . 9 SER HB2 H 4.374 0.02 2 72 . 9 SER C C 175.600 0.05 1 73 . 10 ILE N N 125.460 0.05 1 74 . 10 ILE H H 8.211 0.02 1 75 . 10 ILE CA C 64.131 0.05 1 76 . 10 ILE HA H 3.588 0.02 1 77 . 10 ILE CB C 37.153 0.05 1 78 . 10 ILE HB H 1.403 0.02 1 79 . 10 ILE CG1 C 30.027 0.05 2 80 . 10 ILE HG13 H 0.932 0.02 1 81 . 10 ILE HG12 H 0.261 0.02 1 82 . 10 ILE CD1 C 12.307 0.05 1 83 . 10 ILE HD1 H 0.247 0.02 1 84 . 10 ILE CG2 C 17.245 0.05 1 85 . 10 ILE HG2 H 0.416 0.02 1 86 . 10 ILE C C 177.100 0.05 1 87 . 11 VAL N N 120.980 0.05 1 88 . 11 VAL H H 8.243 0.02 1 89 . 11 VAL CA C 66.433 0.05 1 90 . 11 VAL HA H 3.665 0.02 1 91 . 11 VAL CB C 31.660 0.05 1 92 . 11 VAL HB H 2.059 0.02 1 93 . 11 VAL CG2 C 22.569 0.05 1 94 . 11 VAL HG2 H 1.177 0.02 2 95 . 11 VAL CG1 C 20.127 0.05 1 96 . 11 VAL HG1 H 1.022 0.02 2 97 . 11 VAL C C 178.100 0.05 1 98 . 12 SER N N 118.180 0.05 1 99 . 12 SER H H 7.964 0.02 1 100 . 12 SER CA C 60.955 0.05 1 101 . 12 SER HA H 4.248 0.02 1 102 . 12 SER CB C 62.017 0.05 1 103 . 12 SER HB3 H 3.917 0.02 1 104 . 12 SER HB2 H 3.917 0.02 1 105 . 12 SER C C 176.000 0.05 1 106 . 13 PHE N N 125.040 0.05 1 107 . 13 PHE H H 7.640 0.02 1 108 . 13 PHE CA C 59.863 0.05 1 109 . 13 PHE HA H 4.250 0.02 1 110 . 13 PHE CB C 39.565 0.05 1 111 . 13 PHE HB3 H 2.968 0.02 2 112 . 13 PHE HB2 H 3.081 0.02 2 113 . 13 PHE CD1 C 131.240 0.05 1 114 . 13 PHE HD1 H 6.934 0.02 1 115 . 13 PHE HZ H 7.105 0.02 1 116 . 13 PHE CD2 C 131.240 0.05 1 117 . 13 PHE HD2 H 6.934 0.02 1 118 . 13 PHE C C 176.200 0.05 1 119 . 14 LEU N N 116.010 0.05 1 120 . 14 LEU H H 8.750 0.02 1 121 . 14 LEU CA C 56.797 0.05 1 122 . 14 LEU HA H 3.555 0.02 1 123 . 14 LEU CB C 40.259 0.05 1 124 . 14 LEU HB3 H 0.908 0.02 2 125 . 14 LEU HB2 H 1.828 0.02 2 126 . 14 LEU CG C 26.453 0.05 1 127 . 14 LEU HG H 1.886 0.02 1 128 . 14 LEU CD1 C 25.965 0.05 1 129 . 14 LEU HD1 H 0.823 0.02 2 130 . 14 LEU CD2 C 21.322 0.05 1 131 . 14 LEU HD2 H 0.670 0.02 2 132 . 14 LEU C C 179.950 0.05 1 133 . 15 ALA N N 122.800 0.05 1 134 . 15 ALA H H 7.884 0.02 1 135 . 15 ALA CA C 54.942 0.05 1 136 . 15 ALA HA H 4.207 0.02 1 137 . 15 ALA CB C 17.510 0.05 1 138 . 15 ALA HB H 1.540 0.02 1 139 . 15 ALA C C 181.600 0.05 1 140 . 16 ARG N N 119.570 0.05 1 141 . 16 ARG H H 7.848 0.02 1 142 . 16 ARG CA C 58.665 0.05 1 143 . 16 ARG HA H 4.123 0.02 1 144 . 16 ARG CB C 29.655 0.05 1 145 . 16 ARG HB3 H 1.927 0.02 2 146 . 16 ARG HB2 H 2.016 0.02 2 147 . 16 ARG CG C 27.601 0.05 1 148 . 16 ARG HG3 H 1.817 0.02 2 149 . 16 ARG HG2 H 1.716 0.02 2 150 . 16 ARG CD C 43.433 0.05 1 151 . 16 ARG HD3 H 3.278 0.02 1 152 . 16 ARG HD2 H 3.278 0.02 1 153 . 16 ARG C C 177.600 0.05 1 154 . 17 LEU N N 116.670 0.05 1 155 . 17 LEU H H 7.053 0.02 1 156 . 17 LEU CA C 53.954 0.05 1 157 . 17 LEU HA H 4.340 0.02 1 158 . 17 LEU CB C 43.097 0.05 1 159 . 17 LEU HB3 H 1.480 0.02 2 160 . 17 LEU HB2 H 1.587 0.02 2 161 . 17 LEU CG C 25.649 0.05 1 162 . 17 LEU HG H 1.546 0.02 1 163 . 17 LEU CD1 C 21.932 0.05 1 164 . 17 LEU HD1 H 0.682 0.02 2 165 . 17 LEU CD2 C 26.159 0.05 1 166 . 17 LEU HD2 H 0.247 0.02 2 167 . 17 LEU C C 177.400 0.05 1 168 . 18 GLY N N 108.940 0.05 1 169 . 18 GLY H H 7.827 0.02 1 170 . 18 GLY CA C 46.257 0.05 1 171 . 18 GLY HA3 H 4.144 0.02 2 172 . 18 GLY HA2 H 4.274 0.02 2 173 . 18 GLY C C 176.292 0.05 1 174 . 19 CYS N N 115.870 0.05 1 175 . 19 CYS H H 8.278 0.02 1 176 . 19 CYS CA C 57.621 0.05 1 177 . 19 CYS HA H 4.800 0.02 1 178 . 19 CYS CB C 28.845 0.05 1 179 . 19 CYS HB3 H 2.415 0.02 2 180 . 19 CYS HB2 H 3.045 0.02 2 181 . 19 CYS C C 175.435 0.05 1 182 . 20 SER N N 120.490 0.05 1 183 . 20 SER H H 8.700 0.02 1 184 . 20 SER CA C 63.100 0.05 1 185 . 20 SER HA H 4.861 0.02 1 186 . 20 SER CB C 62.060 0.05 1 187 . 20 SER HB3 H 3.903 0.02 1 188 . 20 SER HB2 H 3.903 0.02 1 189 . 21 SER CA C 60.457 0.05 1 190 . 21 SER HA H 4.362 0.02 1 191 . 21 SER CB C 62.020 0.05 1 192 . 21 SER HB3 H 3.962 0.02 2 193 . 21 SER HB2 H 4.073 0.02 2 194 . 21 SER C C 175.736 0.05 1 195 . 22 CYS N N 118.120 0.05 1 196 . 22 CYS H H 7.978 0.02 1 197 . 22 CYS CA C 59.508 0.05 1 198 . 22 CYS HA H 4.872 0.02 1 199 . 22 CYS CB C 27.787 0.05 1 200 . 22 CYS HB3 H 3.147 0.02 2 201 . 22 CYS HB2 H 3.199 0.02 2 202 . 22 CYS C C 174.490 0.05 1 203 . 23 LEU N N 123.460 0.05 1 204 . 23 LEU H H 7.723 0.02 1 205 . 23 LEU CA C 59.358 0.05 1 206 . 23 LEU HA H 4.075 0.02 1 207 . 23 LEU CB C 42.102 0.05 1 208 . 23 LEU HB3 H 1.787 0.02 2 209 . 23 LEU HB2 H 2.003 0.02 2 210 . 23 LEU CG C 26.595 0.05 1 211 . 23 LEU HG H 1.838 0.02 1 212 . 23 LEU CD1 C 24.058 0.05 1 213 . 23 LEU HD1 H 0.997 0.02 2 214 . 23 LEU CD2 C 26.192 0.05 1 215 . 23 LEU HD2 H 1.092 0.02 2 216 . 23 LEU C C 178.557 0.05 1 217 . 24 ASP N N 117.700 0.05 1 218 . 24 ASP H H 9.009 0.02 1 219 . 24 ASP CA C 56.838 0.05 1 220 . 24 ASP HA H 4.642 0.02 1 221 . 24 ASP CB C 39.777 0.05 1 222 . 24 ASP HB3 H 2.414 0.02 2 223 . 24 ASP HB2 H 2.492 0.02 2 224 . 24 ASP CG C 179.300 0.05 1 225 . 24 ASP C C 178.179 0.05 1 226 . 25 TYR N N 117.450 0.05 1 227 . 25 TYR H H 7.456 0.02 1 228 . 25 TYR CA C 60.893 0.05 1 229 . 25 TYR HA H 4.182 0.02 1 230 . 25 TYR CB C 37.594 0.05 1 231 . 25 TYR HB3 H 2.695 0.02 2 232 . 25 TYR HB2 H 2.908 0.02 2 233 . 25 TYR CD1 C 132.400 0.05 1 234 . 25 TYR HD1 H 7.399 0.02 1 235 . 25 TYR CE1 C 117.806 0.05 1 236 . 25 TYR HE1 H 6.960 0.02 1 237 . 25 TYR CE2 C 117.806 0.05 1 238 . 25 TYR HE2 H 6.960 0.02 1 239 . 25 TYR CD2 C 132.400 0.05 1 240 . 25 TYR HD2 H 7.399 0.02 1 241 . 25 TYR C C 177.131 0.05 1 242 . 26 PHE N N 114.090 0.05 1 243 . 26 PHE H H 7.919 0.02 1 244 . 26 PHE CA C 60.660 0.05 1 245 . 26 PHE HA H 4.518 0.02 1 246 . 26 PHE CB C 38.487 0.05 1 247 . 26 PHE HB3 H 3.365 0.02 2 248 . 26 PHE HB2 H 3.530 0.02 2 249 . 26 PHE CD1 C 129.979 0.05 3 250 . 26 PHE HD1 H 7.473 0.02 1 251 . 26 PHE CE1 C 130.155 0.05 1 252 . 26 PHE HE1 H 7.131 0.02 1 253 . 26 PHE CE2 C 130.155 0.05 1 254 . 26 PHE HE2 H 7.131 0.02 1 255 . 26 PHE CD2 C 132.179 0.05 3 256 . 26 PHE HD2 H 7.473 0.02 1 257 . 26 PHE C C 178.900 0.05 1 258 . 27 THR N N 116.040 0.05 1 259 . 27 THR H H 8.781 0.02 1 260 . 27 THR CA C 66.130 0.05 1 261 . 27 THR HA H 3.964 0.02 1 262 . 27 THR CB C 67.927 0.05 1 263 . 27 THR HB H 4.314 0.02 1 264 . 27 THR CG2 C 22.309 0.05 1 265 . 27 THR HG2 H 1.357 0.02 1 266 . 27 THR C C 179.527 0.05 1 267 . 28 THR N N 116.450 0.05 1 268 . 28 THR H H 8.396 0.02 1 269 . 28 THR CA C 64.969 0.05 1 270 . 28 THR HA H 4.219 0.02 1 271 . 28 THR CB C 69.148 0.05 1 272 . 28 THR HB H 4.314 0.02 1 273 . 28 THR CG2 C 21.500 0.05 1 274 . 28 THR HG2 H 1.400 0.02 1 275 . 28 THR C C 175.193 0.05 1 276 . 29 GLN N N 118.560 0.05 1 277 . 29 GLN H H 7.182 0.02 1 278 . 29 GLN CA C 53.823 0.05 1 279 . 29 GLN HA H 4.663 0.02 1 280 . 29 GLN CB C 28.306 0.05 1 281 . 29 GLN HB3 H 1.941 0.02 2 282 . 29 GLN HB2 H 2.696 0.02 2 283 . 29 GLN CG C 33.222 0.05 1 284 . 29 GLN HG3 H 2.475 0.02 2 285 . 29 GLN HG2 H 2.619 0.02 2 286 . 29 GLN CD C 179.800 0.05 1 287 . 29 GLN NE2 N 113.942 0.05 1 288 . 29 GLN HE21 H 7.698 0.02 2 289 . 29 GLN HE22 H 6.964 0.02 2 290 . 29 GLN C C 175.825 0.05 1 291 . 30 GLY N N 108.310 0.05 1 292 . 30 GLY H H 8.064 0.02 1 293 . 30 GLY CA C 45.700 0.05 1 294 . 30 GLY HA3 H 3.888 0.02 2 295 . 30 GLY HA2 H 4.173 0.02 2 296 . 30 GLY C C 173.962 0.05 1 297 . 31 LEU N N 123.050 0.05 1 298 . 31 LEU H H 7.733 0.02 1 299 . 31 LEU CA C 53.468 0.05 1 300 . 31 LEU HA H 4.613 0.02 1 301 . 31 LEU CB C 41.636 0.05 1 302 . 31 LEU HB3 H 1.051 0.02 2 303 . 31 LEU HB2 H 2.202 0.02 2 304 . 31 LEU CG C 26.010 0.05 1 305 . 31 LEU HG H 1.716 0.02 1 306 . 31 LEU CD1 C 23.033 0.05 1 307 . 31 LEU HD1 H 0.921 0.02 2 308 . 31 LEU CD2 C 27.141 0.05 1 309 . 31 LEU HD2 H 1.246 0.02 2 310 . 31 LEU C C 174.881 0.05 1 311 . 32 THR N N 111.960 0.05 1 312 . 32 THR H H 9.545 0.02 1 313 . 32 THR CA C 61.657 0.05 1 314 . 32 THR HA H 4.577 0.02 1 315 . 32 THR CB C 71.085 0.05 1 316 . 32 THR HB H 4.377 0.02 1 317 . 32 THR CG2 C 21.525 0.05 1 318 . 32 THR HG2 H 1.199 0.02 1 319 . 32 THR C C 176.537 0.05 1 320 . 33 THR N N 117.640 0.05 1 321 . 33 THR H H 8.629 0.02 1 322 . 33 THR CA C 59.609 0.05 1 323 . 33 THR HA H 5.209 0.02 1 324 . 33 THR CB C 72.523 0.05 1 325 . 33 THR HB H 4.290 0.02 1 326 . 33 THR CG2 C 21.264 0.05 1 327 . 33 THR HG2 H 1.277 0.02 1 328 . 33 THR C C 174.539 0.05 1 329 . 34 ILE N N 119.710 0.05 1 330 . 34 ILE H H 8.526 0.02 1 331 . 34 ILE CA C 61.592 0.05 1 332 . 34 ILE HA H 3.285 0.02 1 333 . 34 ILE CB C 37.826 0.05 1 334 . 34 ILE HB H 0.932 0.02 1 335 . 34 ILE CG1 C 27.197 0.05 2 336 . 34 ILE HG13 H 0.379 0.02 1 337 . 34 ILE HG12 H 0.122 0.02 1 338 . 34 ILE CD1 C 12.907 0.05 1 339 . 34 ILE HD1 H -0.118 0.02 1 340 . 34 ILE CG2 C 17.225 0.05 1 341 . 34 ILE HG2 H 0.026 0.02 1 342 . 34 ILE C C 176.251 0.05 1 343 . 35 TYR N N 118.573 0.05 1 344 . 35 TYR H H 6.863 0.02 1 345 . 35 TYR CA C 59.523 0.05 1 346 . 35 TYR HA H 4.198 0.02 1 347 . 35 TYR CB C 37.210 0.05 1 348 . 35 TYR HB3 H 2.797 0.02 2 349 . 35 TYR HB2 H 3.273 0.02 2 350 . 35 TYR CD1 C 131.960 0.05 1 351 . 35 TYR HD1 H 7.224 0.02 1 352 . 35 TYR CE1 C 117.785 0.05 1 353 . 35 TYR HE1 H 6.849 0.02 1 354 . 35 TYR CE2 C 117.785 0.05 1 355 . 35 TYR HE2 H 6.849 0.02 1 356 . 35 TYR CD2 C 131.960 0.05 1 357 . 35 TYR HD2 H 7.224 0.02 1 358 . 35 TYR C C 177.904 0.05 1 359 . 36 GLN N N 115.350 0.05 1 360 . 36 GLN H H 7.461 0.02 1 361 . 36 GLN CA C 57.610 0.05 1 362 . 36 GLN HA H 4.229 0.02 1 363 . 36 GLN CB C 31.340 0.05 1 364 . 36 GLN HB3 H 2.219 0.02 2 365 . 36 GLN HB2 H 2.424 0.02 2 366 . 36 GLN CG C 35.408 0.05 1 367 . 36 GLN HG3 H 2.536 0.02 2 368 . 36 GLN HG2 H 2.432 0.02 2 369 . 36 GLN CD C 180.000 0.05 1 370 . 36 GLN NE2 N 113.760 0.05 1 371 . 36 GLN HE21 H 7.992 0.02 2 372 . 36 GLN HE22 H 7.229 0.02 2 373 . 36 GLN C C 177.083 0.05 1 374 . 37 ILE N N 107.830 0.05 1 375 . 37 ILE H H 7.031 0.02 1 376 . 37 ILE CA C 59.788 0.05 1 377 . 37 ILE HA H 4.023 0.02 1 378 . 37 ILE CB C 39.032 0.05 1 379 . 37 ILE HB H 1.549 0.02 1 380 . 37 ILE CG1 C 26.110 0.05 2 381 . 37 ILE HG13 H 0.890 0.02 1 382 . 37 ILE HG12 H 0.720 0.02 1 383 . 37 ILE CD1 C 13.656 0.05 1 384 . 37 ILE HD1 H 0.252 0.02 1 385 . 37 ILE CG2 C 18.281 0.05 1 386 . 37 ILE HG2 H 0.496 0.02 1 387 . 37 ILE C C 176.620 0.05 1 388 . 38 GLU N N 121.060 0.05 1 389 . 38 GLU H H 7.133 0.02 1 390 . 38 GLU CA C 58.619 0.05 1 391 . 38 GLU HA H 3.864 0.02 1 392 . 38 GLU CB C 29.292 0.05 1 393 . 38 GLU HB3 H 1.944 0.02 2 394 . 38 GLU HB2 H 2.198 0.02 2 395 . 38 GLU CG C 34.724 0.05 1 396 . 38 GLU HG3 H 1.945 0.02 2 397 . 38 GLU HG2 H 2.386 0.02 2 398 . 38 GLU CD C 182.100 0.05 1 399 . 38 GLU C C 175.269 0.05 1 400 . 39 HIS N N 116.300 0.05 1 401 . 39 HIS H H 8.540 0.02 1 402 . 39 HIS CA C 55.324 0.05 1 403 . 39 HIS HA H 4.928 0.02 1 404 . 39 HIS CB C 29.636 0.05 1 405 . 39 HIS HB3 H 3.231 0.02 2 406 . 39 HIS HB2 H 3.388 0.02 2 407 . 39 HIS CD2 C 119.210 0.05 1 408 . 39 HIS HD2 H 7.276 0.02 3 409 . 39 HIS NE2 N 179.910 0.05 1 410 . 39 HIS CE1 C 137.300 0.05 1 411 . 39 HIS HE1 H 8.038 0.02 3 412 . 39 HIS ND1 N 218.630 0.05 1 413 . 39 HIS C C 175.765 0.05 1 414 . 40 TYR N N 125.350 0.05 1 415 . 40 TYR H H 8.089 0.02 1 416 . 40 TYR CA C 57.235 0.05 1 417 . 40 TYR HA H 4.802 0.02 1 418 . 40 TYR CB C 37.699 0.05 1 419 . 40 TYR HB3 H 3.130 0.02 2 420 . 40 TYR HB2 H 3.770 0.02 2 421 . 40 TYR CD1 C 129.480 0.05 1 422 . 40 TYR HD1 H 6.707 0.02 1 423 . 40 TYR CE1 C 117.570 0.05 1 424 . 40 TYR HE1 H 6.840 0.02 1 425 . 40 TYR CE2 C 117.570 0.05 1 426 . 40 TYR HE2 H 6.840 0.02 1 427 . 40 TYR CD2 C 129.480 0.05 1 428 . 40 TYR HD2 H 6.707 0.02 1 429 . 40 TYR C C 175.901 0.05 1 430 . 41 SER N N 117.610 0.05 1 431 . 41 SER H H 9.627 0.02 1 432 . 41 SER CA C 55.803 0.05 1 433 . 41 SER HA H 5.069 0.02 1 434 . 41 SER CB C 66.809 0.05 1 435 . 41 SER HB3 H 4.111 0.02 2 436 . 41 SER HB2 H 4.356 0.02 2 437 . 41 SER C C 176.115 0.05 1 438 . 42 MET N N 120.270 0.05 1 439 . 42 MET H H 8.378 0.02 1 440 . 42 MET CA C 58.348 0.05 1 441 . 42 MET HA H 3.897 0.02 1 442 . 42 MET CB C 30.870 0.05 1 443 . 42 MET HB3 H 1.440 0.02 2 444 . 42 MET HB2 H 1.741 0.02 2 445 . 42 MET CG C 32.418 0.05 1 446 . 42 MET HG3 H 2.125 0.02 2 447 . 42 MET HG2 H 1.690 0.02 2 448 . 42 MET CE C 16.538 0.05 1 449 . 42 MET HE H 1.750 0.02 1 450 . 42 MET C C 178.773 0.05 1 451 . 43 ASP N N 119.870 0.05 1 452 . 43 ASP H H 8.052 0.02 1 453 . 43 ASP CA C 56.888 0.05 1 454 . 43 ASP HA H 4.367 0.02 1 455 . 43 ASP CB C 40.063 0.05 1 456 . 43 ASP HB3 H 2.633 0.02 2 457 . 43 ASP HB2 H 2.477 0.02 2 458 . 43 ASP CG C 179.300 0.05 1 459 . 43 ASP C C 178.900 0.05 1 460 . 44 ASP N N 121.920 0.05 1 461 . 44 ASP H H 7.600 0.02 1 462 . 44 ASP CA C 57.226 0.05 1 463 . 44 ASP HA H 4.213 0.02 1 464 . 44 ASP CB C 40.109 0.05 1 465 . 44 ASP HB3 H 1.555 0.02 2 466 . 44 ASP HB2 H 2.556 0.02 2 467 . 44 ASP CG C 178.700 0.05 1 468 . 44 ASP C C 179.043 0.05 1 469 . 45 LEU N N 119.450 0.05 1 470 . 45 LEU H H 7.724 0.02 1 471 . 45 LEU CA C 57.354 0.05 1 472 . 45 LEU HA H 4.128 0.02 1 473 . 45 LEU CB C 40.998 0.05 1 474 . 45 LEU HB3 H 1.331 0.02 2 475 . 45 LEU HB2 H 2.296 0.02 2 476 . 45 LEU CG C 26.837 0.05 1 477 . 45 LEU HG H 2.198 0.02 1 478 . 45 LEU CD1 C 23.048 0.05 1 479 . 45 LEU HD1 H 1.190 0.02 2 480 . 45 LEU CD2 C 27.161 0.05 1 481 . 45 LEU HD2 H 1.319 0.02 2 482 . 45 LEU C C 178.732 0.05 1 483 . 46 ALA N N 122.811 0.05 1 484 . 46 ALA H H 8.180 0.02 1 485 . 46 ALA CA C 55.322 0.05 1 486 . 46 ALA HA H 3.971 0.02 1 487 . 46 ALA CB C 17.474 0.05 1 488 . 46 ALA HB H 1.540 0.02 1 489 . 46 ALA C C 182.082 0.05 1 490 . 47 SER N N 118.080 0.05 1 491 . 47 SER H H 8.199 0.02 1 492 . 47 SER CA C 61.214 0.05 1 493 . 47 SER HA H 4.288 0.02 1 494 . 47 SER CB C 62.420 0.05 1 495 . 47 SER HB3 H 4.017 0.02 2 496 . 47 SER HB2 H 4.067 0.02 2 497 . 47 SER C C 175.237 0.05 1 498 . 48 LEU N N 120.930 0.05 1 499 . 48 LEU H H 7.230 0.02 1 500 . 48 LEU CA C 54.763 0.05 1 501 . 48 LEU HA H 4.295 0.02 1 502 . 48 LEU CB C 42.844 0.05 1 503 . 48 LEU HB3 H 1.445 0.02 2 504 . 48 LEU HB2 H 1.841 0.02 2 505 . 48 LEU CG C 26.527 0.05 1 506 . 48 LEU HG H 1.602 0.02 1 507 . 48 LEU CD1 C 26.250 0.05 1 508 . 48 LEU HD1 H 0.734 0.02 2 509 . 48 LEU CD2 C 22.911 0.05 1 510 . 48 LEU HD2 H 0.836 0.02 2 511 . 48 LEU C C 175.913 0.05 1 512 . 49 LYS N N 110.960 0.05 1 513 . 49 LYS H H 7.887 0.02 1 514 . 49 LYS CA C 56.595 0.05 1 515 . 49 LYS HA H 3.645 0.02 1 516 . 49 LYS CB C 27.854 0.05 1 517 . 49 LYS HB3 H 2.032 0.02 2 518 . 49 LYS HB2 H 2.426 0.02 2 519 . 49 LYS CG C 24.746 0.05 1 520 . 49 LYS HG3 H 1.427 0.02 2 521 . 49 LYS HG2 H 1.356 0.02 2 522 . 49 LYS CD C 28.751 0.05 1 523 . 49 LYS HD3 H 1.799 0.02 2 524 . 49 LYS HD2 H 1.731 0.02 2 525 . 49 LYS CE C 42.011 0.05 1 526 . 49 LYS HE3 H 3.091 0.02 1 527 . 49 LYS HE2 H 3.091 0.02 1 528 . 49 LYS C C 174.867 0.05 1 529 . 50 ILE N N 118.890 0.05 1 530 . 50 ILE H H 6.800 0.02 1 531 . 50 ILE CA C 57.961 0.05 1 532 . 50 ILE HA H 3.124 0.02 1 533 . 50 ILE CB C 37.975 0.05 1 534 . 50 ILE HB H 1.409 0.02 1 535 . 50 ILE CG1 C 28.634 0.05 2 536 . 50 ILE HG13 H 1.074 0.02 1 537 . 50 ILE HG12 H 1.259 0.02 1 538 . 50 ILE CD1 C 13.517 0.05 1 539 . 50 ILE HD1 H 0.641 0.02 1 540 . 50 ILE CG2 C 17.238 0.05 1 541 . 50 ILE HG2 H 1.070 0.02 1 542 . 50 ILE C C 174.660 0.05 1 543 . 51 PRO CA C 63.622 0.05 1 544 . 51 PRO HA H 4.392 0.02 1 545 . 51 PRO CB C 32.672 0.05 1 546 . 51 PRO HB3 H 2.001 0.02 2 547 . 51 PRO HB2 H 2.642 0.02 2 548 . 51 PRO CG C 27.767 0.05 1 549 . 51 PRO HG3 H 2.225 0.02 2 550 . 51 PRO HG2 H 2.446 0.02 2 551 . 51 PRO CD C 51.629 0.05 1 552 . 51 PRO HD3 H 3.817 0.02 2 553 . 51 PRO HD2 H 3.485 0.02 2 554 . 51 PRO C C 177.373 0.05 1 555 . 52 GLU N N 125.540 0.05 1 556 . 52 GLU H H 9.160 0.02 1 557 . 52 GLU CA C 60.817 0.05 1 558 . 52 GLU HA H 3.606 0.02 1 559 . 52 GLU CB C 29.670 0.05 1 560 . 52 GLU HB3 H 2.058 0.02 2 561 . 52 GLU HB2 H 2.093 0.02 2 562 . 52 GLU CG C 36.058 0.05 1 563 . 52 GLU HG3 H 2.345 0.02 1 564 . 52 GLU HG2 H 2.345 0.02 1 565 . 52 GLU CD C 183.000 0.05 1 566 . 52 GLU C C 177.626 0.05 1 567 . 53 GLN N N 117.353 0.05 1 568 . 53 GLN H H 9.344 0.02 1 569 . 53 GLN CA C 58.087 0.05 1 570 . 53 GLN HA H 4.173 0.02 1 571 . 53 GLN CB C 27.250 0.05 1 572 . 53 GLN HB3 H 1.668 0.02 2 573 . 53 GLN HB2 H 1.911 0.02 2 574 . 53 GLN CG C 32.102 0.05 1 575 . 53 GLN HG3 H 1.744 0.02 2 576 . 53 GLN HG2 H 1.416 0.02 2 577 . 53 GLN CD C 180.200 0.05 1 578 . 53 GLN NE2 N 113.170 0.05 1 579 . 53 GLN HE21 H 7.350 0.02 2 580 . 53 GLN HE22 H 6.981 0.02 2 581 . 53 GLN C C 176.466 0.05 1 582 . 54 PHE N N 117.580 0.05 1 583 . 54 PHE H H 7.727 0.02 1 584 . 54 PHE CA C 57.673 0.05 1 585 . 54 PHE HA H 5.017 0.02 1 586 . 54 PHE CB C 41.582 0.05 1 587 . 54 PHE HB3 H 2.636 0.02 2 588 . 54 PHE HB2 H 3.673 0.02 2 589 . 54 PHE HD1 H 7.302 0.02 1 590 . 54 PHE HD2 H 7.302 0.02 1 591 . 54 PHE C C 176.040 0.05 1 592 . 55 ARG N N 119.100 0.05 1 593 . 55 ARG H H 7.776 0.02 1 594 . 55 ARG CA C 61.554 0.05 1 595 . 55 ARG HA H 3.823 0.02 1 596 . 55 ARG CB C 30.664 0.05 1 597 . 55 ARG HB3 H 1.946 0.02 1 598 . 55 ARG HB2 H 1.946 0.02 1 599 . 55 ARG CG C 28.809 0.05 1 600 . 55 ARG HG3 H 1.885 0.02 2 601 . 55 ARG HG2 H 1.379 0.02 2 602 . 55 ARG CD C 43.871 0.05 1 603 . 55 ARG HD3 H 3.195 0.02 1 604 . 55 ARG HD2 H 3.195 0.02 1 605 . 55 ARG C C 176.980 0.05 1 606 . 56 HIS N N 118.220 0.05 1 607 . 56 HIS H H 8.797 0.02 1 608 . 56 HIS CA C 60.666 0.05 1 609 . 56 HIS HA H 4.516 0.02 1 610 . 56 HIS CB C 29.494 0.05 1 611 . 56 HIS HB3 H 3.282 0.02 2 612 . 56 HIS HB2 H 3.351 0.02 2 613 . 56 HIS CD2 C 118.270 0.05 1 614 . 56 HIS HD2 H 7.277 0.02 3 615 . 56 HIS NE2 N 170.720 0.05 1 616 . 56 HIS CE1 C 137.790 0.05 1 617 . 56 HIS HE1 H 8.152 0.02 3 618 . 56 HIS ND1 N 219.700 0.05 1 619 . 56 HIS C C 177.229 0.05 1 620 . 57 ALA N N 122.923 0.05 1 621 . 57 ALA H H 8.366 0.02 1 622 . 57 ALA CA C 54.850 0.05 1 623 . 57 ALA HA H 4.232 0.02 1 624 . 57 ALA CB C 18.180 0.05 1 625 . 57 ALA HB H 1.612 0.02 1 626 . 57 ALA C C 180.950 0.05 1 627 . 58 ILE N N 118.850 0.05 1 628 . 58 ILE H H 8.060 0.02 1 629 . 58 ILE CA C 65.336 0.05 1 630 . 58 ILE HA H 3.756 0.02 1 631 . 58 ILE CB C 38.256 0.05 1 632 . 58 ILE HB H 2.027 0.02 1 633 . 58 ILE CG1 C 30.125 0.05 2 634 . 58 ILE HG13 H 0.812 0.02 1 635 . 58 ILE HG12 H 2.447 0.02 1 636 . 58 ILE CD1 C 14.960 0.05 1 637 . 58 ILE HD1 H 1.175 0.02 1 638 . 58 ILE CG2 C 17.919 0.05 1 639 . 58 ILE HG2 H 1.232 0.02 1 640 . 58 ILE C C 176.960 0.05 1 641 . 59 TRP N N 122.702 0.05 1 642 . 59 TRP H H 8.898 0.02 1 643 . 59 TRP CA C 61.017 0.05 1 644 . 59 TRP HA H 4.494 0.02 1 645 . 59 TRP CB C 29.230 0.05 1 646 . 59 TRP HB3 H 3.362 0.02 2 647 . 59 TRP HB2 H 3.574 0.02 2 648 . 59 TRP CD1 C 125.325 0.05 3 649 . 59 TRP HD1 H 7.214 0.02 1 650 . 59 TRP NE1 N 130.430 0.05 1 651 . 59 TRP HE1 H 10.369 0.02 3 652 . 59 TRP CZ2 C 114.009 0.05 3 653 . 59 TRP HZ2 H 7.637 0.02 3 654 . 59 TRP CH2 C 123.694 0.05 1 655 . 59 TRP HH2 H 7.383 0.02 1 656 . 59 TRP CZ3 C 121.080 0.05 3 657 . 59 TRP HZ3 H 7.324 0.02 3 658 . 59 TRP CE3 C 119.940 0.05 3 659 . 59 TRP HE3 H 7.527 0.02 3 660 . 59 TRP C C 177.116 0.05 1 661 . 60 LYS N N 118.390 0.05 1 662 . 60 LYS H H 8.726 0.02 1 663 . 60 LYS CA C 58.757 0.05 1 664 . 60 LYS HA H 3.617 0.02 1 665 . 60 LYS CB C 31.335 0.05 1 666 . 60 LYS HB3 H 1.862 0.02 2 667 . 60 LYS HB2 H 1.954 0.02 2 668 . 60 LYS CG C 24.741 0.05 1 669 . 60 LYS HG3 H 1.422 0.02 2 670 . 60 LYS HG2 H 1.479 0.02 2 671 . 60 LYS CD C 28.260 0.05 1 672 . 60 LYS HD3 H 1.652 0.02 2 673 . 60 LYS HD2 H 1.748 0.02 2 674 . 60 LYS CE C 41.753 0.05 1 675 . 60 LYS HE3 H 3.053 0.02 1 676 . 60 LYS HE2 H 3.053 0.02 1 677 . 60 LYS C C 178.574 0.05 1 678 . 61 GLY N N 107.060 0.05 1 679 . 61 GLY H H 7.987 0.02 1 680 . 61 GLY CA C 47.384 0.05 1 681 . 61 GLY HA3 H 3.835 0.02 2 682 . 61 GLY HA2 H 4.146 0.02 2 683 . 61 GLY C C 177.090 0.05 1 684 . 62 ILE N N 127.640 0.05 1 685 . 62 ILE H H 8.740 0.02 1 686 . 62 ILE CA C 66.287 0.05 1 687 . 62 ILE HA H 3.593 0.02 1 688 . 62 ILE CB C 37.713 0.05 1 689 . 62 ILE HB H 2.236 0.02 1 690 . 62 ILE CG1 C 29.501 0.05 2 691 . 62 ILE HG13 H 0.697 0.02 1 692 . 62 ILE HG12 H 2.181 0.02 1 693 . 62 ILE CD1 C 14.345 0.05 1 694 . 62 ILE HD1 H 1.109 0.02 1 695 . 62 ILE CG2 C 17.926 0.05 1 696 . 62 ILE HG2 H 0.994 0.02 1 697 . 62 ILE C C 177.656 0.05 1 698 . 63 LEU N N 122.780 0.05 1 699 . 63 LEU H H 8.357 0.02 1 700 . 63 LEU CA C 57.998 0.05 1 701 . 63 LEU HA H 3.767 0.02 1 702 . 63 LEU CB C 40.856 0.05 1 703 . 63 LEU HB3 H 1.333 0.02 2 704 . 63 LEU HB2 H 1.489 0.02 2 705 . 63 LEU CG C 25.980 0.05 1 706 . 63 LEU HG H 0.985 0.02 1 707 . 63 LEU CD1 C 22.681 0.05 1 708 . 63 LEU HD1 H 0.576 0.02 2 709 . 63 LEU CD2 C 24.047 0.05 1 710 . 63 LEU HD2 H 0.339 0.02 2 711 . 63 LEU C C 180.197 0.05 1 712 . 64 ASP N N 120.597 0.05 1 713 . 64 ASP H H 8.629 0.02 1 714 . 64 ASP CA C 56.892 0.05 1 715 . 64 ASP HA H 4.439 0.02 1 716 . 64 ASP CB C 40.136 0.05 1 717 . 64 ASP HB3 H 2.719 0.02 2 718 . 64 ASP HB2 H 2.856 0.02 2 719 . 64 ASP CG C 178.800 0.05 1 720 . 64 ASP C C 178.554 0.05 1 721 . 65 HIS N N 121.660 0.05 1 722 . 65 HIS H H 7.988 0.02 1 723 . 65 HIS CA C 59.910 0.05 1 724 . 65 HIS HA H 4.314 0.02 1 725 . 65 HIS CB C 29.906 0.05 1 726 . 65 HIS HB3 H 3.201 0.02 2 727 . 65 HIS HB2 H 3.441 0.02 2 728 . 65 HIS CD2 C 118.330 0.05 1 729 . 65 HIS HD2 H 6.790 0.02 3 730 . 65 HIS NE2 N 176.980 0.05 1 731 . 65 HIS CE1 C 136.760 0.05 1 732 . 65 HIS HE1 H 7.366 0.02 3 733 . 65 HIS ND1 N 229.140 0.05 1 734 . 65 HIS C C 177.315 0.05 1 735 . 66 ARG N N 120.310 0.05 1 736 . 66 ARG H H 8.587 0.02 1 737 . 66 ARG CA C 58.902 0.05 1 738 . 66 ARG HA H 3.953 0.02 1 739 . 66 ARG CB C 30.534 0.05 1 740 . 66 ARG HB3 H 2.059 0.02 1 741 . 66 ARG HB2 H 2.059 0.02 1 742 . 66 ARG CG C 27.191 0.05 1 743 . 66 ARG HG3 H 1.710 0.02 1 744 . 66 ARG HG2 H 1.710 0.02 1 745 . 66 ARG CD C 43.983 0.05 1 746 . 66 ARG HD3 H 3.234 0.02 2 747 . 66 ARG HD2 H 3.300 0.02 2 748 . 66 ARG C C 178.324 0.05 1 749 . 67 GLN N N 118.380 0.05 1 750 . 67 GLN H H 8.087 0.02 1 751 . 67 GLN CA C 57.529 0.05 1 752 . 67 GLN HA H 4.147 0.02 1 753 . 67 GLN CB C 28.424 0.05 1 754 . 67 GLN HB3 H 2.191 0.02 1 755 . 67 GLN HB2 H 2.191 0.02 1 756 . 67 GLN CG C 33.915 0.05 1 757 . 67 GLN HG3 H 2.532 0.02 2 758 . 67 GLN HG2 H 2.438 0.02 2 759 . 67 GLN CD C 180.400 0.05 1 760 . 67 GLN NE2 N 112.880 0.05 1 761 . 67 GLN HE21 H 7.531 0.02 2 762 . 67 GLN HE22 H 6.899 0.02 2 763 . 67 GLN C C 177.261 0.05 1 764 . 68 LEU N N 120.540 0.05 1 765 . 68 LEU H H 7.774 0.02 1 766 . 68 LEU CA C 56.167 0.05 1 767 . 68 LEU HA H 4.184 0.02 1 768 . 68 LEU CB C 42.016 0.05 1 769 . 68 LEU HB3 H 1.407 0.02 2 770 . 68 LEU HB2 H 1.664 0.02 2 771 . 68 LEU HG H 0.922 0.02 1 772 . 68 LEU CD1 C 23.290 0.05 1 773 . 68 LEU HD1 H 0.843 0.02 2 774 . 68 LEU CD2 C 24.651 0.05 1 775 . 68 LEU HD2 H 0.876 0.02 2 776 . 68 LEU C C 177.908 0.05 1 777 . 69 HIS N N 117.480 0.05 1 778 . 69 HIS H H 7.851 0.02 1 779 . 69 HIS CA C 56.107 0.05 1 780 . 69 HIS HA H 4.571 0.02 1 781 . 69 HIS CB C 29.315 0.05 1 782 . 69 HIS HB3 H 2.923 0.02 2 783 . 69 HIS HB2 H 3.289 0.02 2 784 . 69 HIS CD2 C 120.040 0.05 1 785 . 69 HIS HD2 H 7.027 0.02 3 786 . 69 HIS NE2 N 180.920 0.05 1 787 . 69 HIS CE1 C 136.080 0.05 1 788 . 69 HIS HE1 H 8.175 0.02 3 789 . 69 HIS ND1 N 188.600 0.05 1 790 . 69 HIS C C 175.190 0.05 1 791 . 70 GLU N N 121.450 0.05 1 792 . 70 GLU H H 8.107 0.02 1 793 . 70 GLU CA C 57.003 0.05 1 794 . 70 GLU HA H 4.227 0.02 1 795 . 70 GLU CB C 29.692 0.05 1 796 . 70 GLU HB3 H 1.975 0.02 1 797 . 70 GLU HB2 H 1.975 0.02 1 798 . 70 GLU CG C 36.028 0.05 1 799 . 70 GLU HG3 H 2.222 0.02 2 800 . 70 GLU HG2 H 2.105 0.02 2 801 . 70 GLU CD C 183.600 0.05 1 802 . 70 GLU C C 176.510 0.05 1 803 . 71 PHE N N 121.280 0.05 1 804 . 71 PHE H H 8.286 0.02 1 805 . 71 PHE CA C 57.614 0.05 1 806 . 71 PHE HA H 4.651 0.02 1 807 . 71 PHE CB C 39.144 0.05 1 808 . 71 PHE HB3 H 3.101 0.02 2 809 . 71 PHE HB2 H 3.238 0.02 2 810 . 71 PHE HD1 H 7.320 0.02 1 811 . 71 PHE HD2 H 7.320 0.02 1 812 . 71 PHE C C 175.691 0.05 1 813 . 72 ALA N N 126.250 0.05 1 814 . 72 ALA H H 8.187 0.02 1 815 . 72 ALA CA C 52.160 0.05 1 816 . 72 ALA HA H 4.361 0.02 1 817 . 72 ALA CB C 19.110 0.05 1 818 . 72 ALA HB H 1.448 0.02 1 819 . 72 ALA C C 177.082 0.05 1 820 . 73 ALA N N 124.380 0.05 1 821 . 73 ALA H H 8.230 0.02 1 822 . 73 ALA CA C 52.100 0.05 1 823 . 73 ALA HA H 4.381 0.02 1 824 . 73 ALA CB C 19.170 0.05 1 825 . 73 ALA HB H 1.503 0.02 1 826 . 73 ALA C C 177.278 0.05 1 827 . 74 ALA N N 124.950 0.05 1 828 . 74 ALA H H 8.313 0.02 1 829 . 74 ALA CA C 52.210 0.05 1 830 . 74 ALA HA H 4.460 0.02 1 831 . 74 ALA CB C 19.180 0.05 1 832 . 74 ALA HB H 1.510 0.02 1 833 . 74 ALA C C 176.800 0.05 1 834 . 75 SER N N 121.860 0.05 1 835 . 75 SER H H 7.984 0.02 1 836 . 75 SER CA C 59.667 0.05 1 837 . 75 SER HA H 4.311 0.02 1 838 . 75 SER CB C 64.753 0.05 1 839 . 75 SER HB3 H 3.938 0.02 1 840 . 75 SER HB2 H 3.938 0.02 1 841 . 75 SER C C 178.560 0.05 1 stop_ save_