data_6717 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the UPF0213 protein BH0048 from Bacillus halodurans. Northeast Structural Genomics target BhR2. ; _BMRB_accession_number 6717 _BMRB_flat_file_name bmr6717.str _Entry_type original _Submission_date 2005-06-30 _Accession_date 2005-07-21 _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 Aramini J. M. . 2 Swapna G. V.T. . 3 Xiao R. . . 4 Ma L. . . 5 Shastry R. . . 6 Ciano M. . . 7 Acton T. B. . 8 Liu J. . . 9 Rost B. . . 10 Cort J. R. . 11 Kennedy M. A. . 12 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 571 "13C chemical shifts" 443 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-06 original author . stop_ _Original_release_date 2006-04-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the UPF0213 protein BH0048 from Bacillus halodurans. Northeast Structural Genomics target BhR2. ; _Citation_status submitted _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 Aramini J. M. . 2 Swapna G. V.T. . 3 Xiao R. . . 4 Ma L. . . 5 Shastry R. . . 6 Ciano M. . . 7 Acton T. B. . 8 Liu J. . . 9 Rost B. . . 10 Cort J. R. . 11 Kennedy M. A. . 12 Montelione G. T. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword BhR2 'NMR structure' Autostructure 'Northeast Structural Genomics Consortium' PSI 'Protein Structure Initiative' NESG stop_ save_ ################################## # Molecular system description # ################################## save_system_BhR2 _Saveframe_category molecular_system _Mol_system_name 'Hypothetical UPF0213 protein BH0048' _Abbreviation_common BhR2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hypothetical UPF0213 protein BH0048' $BhR2 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_BhR2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BhR2 _Abbreviation_common BhR2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MAGDPMNHYVYILECKDGSW YTGYTTDVDRRIKKHASGKG AKYTRGRGPFRLVATWAFPS KEEAMRWEYEVKHLSRRKKE QLVSLKGGPYENTTKLSTTL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLY 4 ASP 5 PRO 6 MET 7 ASN 8 HIS 9 TYR 10 VAL 11 TYR 12 ILE 13 LEU 14 GLU 15 CYS 16 LYS 17 ASP 18 GLY 19 SER 20 TRP 21 TYR 22 THR 23 GLY 24 TYR 25 THR 26 THR 27 ASP 28 VAL 29 ASP 30 ARG 31 ARG 32 ILE 33 LYS 34 LYS 35 HIS 36 ALA 37 SER 38 GLY 39 LYS 40 GLY 41 ALA 42 LYS 43 TYR 44 THR 45 ARG 46 GLY 47 ARG 48 GLY 49 PRO 50 PHE 51 ARG 52 LEU 53 VAL 54 ALA 55 THR 56 TRP 57 ALA 58 PHE 59 PRO 60 SER 61 LYS 62 GLU 63 GLU 64 ALA 65 MET 66 ARG 67 TRP 68 GLU 69 TYR 70 GLU 71 VAL 72 LYS 73 HIS 74 LEU 75 SER 76 ARG 77 ARG 78 LYS 79 LYS 80 GLU 81 GLN 82 LEU 83 VAL 84 SER 85 LEU 86 LYS 87 GLY 88 GLY 89 PRO 90 TYR 91 GLU 92 ASN 93 THR 94 THR 95 LYS 96 LEU 97 SER 98 THR 99 THR 100 LEU 101 GLU 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS 107 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 1ZG2 "Solution Nmr Structure Of The Upf0213 Protein Bh0048 From Bacillus Halodurans. Northeast Structural Genomics Target Bhr2" 100.00 107 100.00 100.00 5.85e-73 DBJ BAB03767 "BH0048 [Bacillus halodurans C-125]" 87.85 94 100.00 100.00 3.80e-62 REF NP_240914 "hypothetical protein BH0048 [Bacillus halodurans C-125]" 87.85 94 100.00 100.00 3.80e-62 REF WP_010896232 "hypothetical protein [Bacillus halodurans]" 87.85 94 100.00 100.00 3.80e-62 SP Q9KGL3 "RecName: Full=UPF0213 protein BH0048 [Bacillus halodurans C-125]" 87.85 94 100.00 100.00 3.80e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BhR2 'Bacillus halodurans' 86665 Bacteria . Bacillus halodurans stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $BhR2 'recombinant technology' 'Escherichia coli' Escherichia coli BL21-MGK PET21 'plasmid: BhR2-21.' 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 $BhR2 0.67 mM '[U-13C; U-15N]' MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BhR2 0.67 mM '[U-13C; U-15N]' MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BhR2 0.56 mM '[U-5% 13C; U-15N]' MES 20 mM . NaCl 100 mM . CaCl2 5 mM . DTT 10 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5pl6 loop_ _Task collection stop_ _Details Bruker save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details 'Delaglio et al.' save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.91 loop_ _Task 'data analysis' stop_ _Details 'Goddard & Kneller' save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.15 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman, Moseley, Montelione' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AUTOSTRUCTURE _Version 2.1.0 loop_ _Task refinement stop_ _Details 'Huang, Montelione' save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.0.6 loop_ _Task refinement stop_ _Details 'Clore et al.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'Brunger et al.' save_ save_PDBstat _Saveframe_category software _Name PDBstat _Version 3.25 loop_ _Task 'data analysis' stop_ _Details 'Tejero & Montelione' save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.0 loop_ _Task 'data analysis' stop_ _Details 'Bhattacharya & Montelione' save_ save_FindCore _Saveframe_category software _Name FindCore _Version 1.0 loop_ _Task 'data analysis' stop_ _Details 'Snyder & Montelione' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_high_resolution_CH-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'high resolution CH-HSQC' _Sample_label . save_ save_backbone_TR_expts_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'backbone TR expts' _Sample_label . save_ save_TOCSYs_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSYs _Sample_label . save_ save_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'high resolution CH-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'backbone TR expts' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSYs _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 293 . K 'ionic strength' 100 . mM pressure 1 . atm 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' HNHA 'high resolution CH-HSQC' 'backbone TR expts' TOCSYs 'HCCH COSY' stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hypothetical UPF0213 protein BH0048' _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 GLY HA2 H 4.03 0.02 1 2 . 3 GLY HA3 H 4.03 0.02 1 3 . 3 GLY CA C 44.95 0.1 1 4 . 4 ASP H H 8.409 0.02 1 5 . 4 ASP HA H 4.901 0.02 1 6 . 4 ASP HB2 H 2.789 0.02 2 7 . 4 ASP HB3 H 2.520 0.02 2 8 . 4 ASP C C 174.38 0.1 1 9 . 4 ASP CA C 53.398 0.1 1 10 . 4 ASP CB C 40.725 0.1 1 11 . 4 ASP N N 122.202 0.1 1 12 . 5 PRO HA H 4.475 0.02 1 13 . 5 PRO HB2 H 1.956 0.02 2 14 . 5 PRO HB3 H 2.323 0.02 2 15 . 5 PRO HG2 H 2.090 0.02 1 16 . 5 PRO HG3 H 2.090 0.02 1 17 . 5 PRO HD2 H 3.782 0.02 2 18 . 5 PRO HD3 H 3.924 0.02 2 19 . 5 PRO C C 176.662 0.1 1 20 . 5 PRO CA C 63.263 0.1 1 21 . 5 PRO CB C 32.232 0.1 1 22 . 5 PRO CG C 27.575 0.1 1 23 . 5 PRO CD C 50.794 0.1 1 24 . 6 MET HB2 H 2.005 0.02 2 25 . 6 MET HB3 H 1.886 0.02 2 26 . 6 MET H H 8.491 0.02 1 27 . 6 MET HA H 4.482 0.02 1 28 . 6 MET HG2 H 2.550 0.02 2 29 . 6 MET HG3 H 2.412 0.02 2 30 . 6 MET C C 175.097 0.1 1 31 . 6 MET CA C 55.174 0.1 1 32 . 6 MET CB C 33.105 0.1 1 33 . 6 MET CG C 32.162 0.1 1 34 . 6 MET N N 121.236 0.1 1 35 . 6 MET CE C 17.37 0.1 1 36 . 6 MET HE H 2.075 0.02 1 37 . 7 ASN H H 8.125 0.02 1 38 . 7 ASN HA H 4.831 0.02 1 39 . 7 ASN HB2 H 2.567 0.02 2 40 . 7 ASN HB3 H 2.308 0.02 2 41 . 7 ASN HD21 H 7.356 0.02 1 42 . 7 ASN HD22 H 6.850 0.02 1 43 . 7 ASN C C 172.406 0.1 1 44 . 7 ASN CA C 52.528 0.1 1 45 . 7 ASN CB C 40.573 0.1 1 46 . 7 ASN N N 119.000 0.1 1 47 . 7 ASN ND2 N 112.06 0.1 1 48 . 8 HIS H H 7.811 0.02 1 49 . 8 HIS HA H 4.448 0.02 1 50 . 8 HIS HB2 H 2.963 0.02 1 51 . 8 HIS HB3 H 2.963 0.02 1 52 . 8 HIS C C 174.353 0.1 1 53 . 8 HIS CA C 56.305 0.1 1 54 . 8 HIS CB C 33.911 0.1 1 55 . 8 HIS N N 117.439 0.1 1 56 . 8 HIS CE1 C 138.6 0.1 1 57 . 8 HIS HE1 H 7.32 0.02 1 58 . 9 TYR H H 8.948 0.02 1 59 . 9 TYR HA H 6.150 0.02 1 60 . 9 TYR HB2 H 2.839 0.02 2 61 . 9 TYR HB3 H 2.897 0.02 2 62 . 9 TYR CA C 57.299 0.1 1 63 . 9 TYR CB C 41.419 0.1 1 64 . 9 TYR N N 120.301 0.1 1 65 . 9 TYR CD1 C 133.2 0.1 1 66 . 9 TYR HD1 H 6.94 0.02 1 67 . 9 TYR CD2 C 133.2 0.1 1 68 . 9 TYR HD2 H 6.94 0.02 1 69 . 9 TYR CE1 C 118.2 0.1 1 70 . 9 TYR HE1 H 6.76 0.02 1 71 . 9 TYR CE2 C 118.2 0.1 1 72 . 9 TYR HE2 H 6.76 0.02 1 73 . 9 TYR C C 176.253 0.1 1 74 . 10 VAL H H 9.434 0.02 1 75 . 10 VAL HA H 5.549 0.02 1 76 . 10 VAL HB H 2.519 0.02 1 77 . 10 VAL HG2 H 1.491 0.02 1 78 . 10 VAL HG1 H 1.106 0.02 1 79 . 10 VAL C C 174.738 0.1 1 80 . 10 VAL CA C 61.083 0.1 1 81 . 10 VAL CB C 34.972 0.1 1 82 . 10 VAL CG2 C 25.205 0.1 1 83 . 10 VAL CG1 C 20.882 0.1 1 84 . 10 VAL N N 120.865 0.1 1 85 . 11 TYR H H 8.875 0.02 1 86 . 11 TYR HA H 6.006 0.02 1 87 . 11 TYR HB2 H 2.956 0.02 2 88 . 11 TYR HB3 H 2.722 0.02 2 89 . 11 TYR C C 172.610 0.1 1 90 . 11 TYR CA C 54.560 0.1 1 91 . 11 TYR CB C 42.798 0.1 1 92 . 11 TYR N N 123.489 0.1 1 93 . 11 TYR CD1 C 133.5 0.1 1 94 . 11 TYR HD1 H 6.68 0.02 1 95 . 11 TYR CD2 C 133.5 0.1 1 96 . 11 TYR HD2 H 6.68 0.02 1 97 . 11 TYR CE1 C 117.3 0.1 1 98 . 11 TYR HE1 H 6.43 0.02 1 99 . 11 TYR CE2 C 117.3 0.1 1 100 . 11 TYR HE2 H 6.43 0.02 1 101 . 12 ILE H H 8.211 0.02 1 102 . 12 ILE HA H 5.076 0.02 1 103 . 12 ILE HB H 1.114 0.02 1 104 . 12 ILE HG12 H 1.233 0.02 2 105 . 12 ILE HG13 H 1.714 0.02 2 106 . 12 ILE HG2 H 0.301 0.02 1 107 . 12 ILE HD1 H 0.867 0.02 1 108 . 12 ILE C C 174.847 0.1 1 109 . 12 ILE CA C 59.860 0.1 1 110 . 12 ILE CB C 41.449 0.1 1 111 . 12 ILE CG1 C 27.309 0.1 1 112 . 12 ILE CG2 C 17.439 0.1 1 113 . 12 ILE CD1 C 14.306 0.1 1 114 . 12 ILE N N 116.799 0.1 1 115 . 13 LEU H H 9.673 0.02 1 116 . 13 LEU HA H 5.082 0.02 1 117 . 13 LEU HB2 H 1.491 0.02 2 118 . 13 LEU HB3 H 1.726 0.02 2 119 . 13 LEU HG H 1.651 0.02 1 120 . 13 LEU HD1 H 0.405 0.02 1 121 . 13 LEU HD2 H 0.278 0.02 1 122 . 13 LEU C C 174.254 0.1 1 123 . 13 LEU CA C 52.486 0.1 1 124 . 13 LEU CB C 46.988 0.1 1 125 . 13 LEU CG C 26.496 0.1 1 126 . 13 LEU CD1 C 24.641 0.1 1 127 . 13 LEU CD2 C 24.778 0.1 1 128 . 13 LEU N N 128.373 0.1 1 129 . 14 GLU H H 9.660 0.02 1 130 . 14 GLU HA H 5.466 0.02 1 131 . 14 GLU HB2 H 2.231 0.02 2 132 . 14 GLU HB3 H 1.978 0.02 2 133 . 14 GLU HG2 H 2.411 0.02 2 134 . 14 GLU HG3 H 2.714 0.02 2 135 . 14 GLU C C 176.599 0.1 1 136 . 14 GLU CA C 55.359 0.1 1 137 . 14 GLU CB C 32.635 0.1 1 138 . 14 GLU CG C 38.264 0.1 1 139 . 14 GLU N N 125.575 0.1 1 140 . 15 CYS H H 9.086 0.02 1 141 . 15 CYS HA H 4.855 0.02 1 142 . 15 CYS HB2 H 3.421 0.02 1 143 . 15 CYS HB3 H 3.421 0.02 1 144 . 15 CYS C C 176.005 0.1 1 145 . 15 CYS CA C 58.442 0.1 1 146 . 15 CYS CB C 28.901 0.1 1 147 . 15 CYS N N 125.445 0.1 1 148 . 16 LYS H H 8.526 0.02 1 149 . 16 LYS HA H 4.071 0.02 1 150 . 16 LYS HB2 H 1.589 0.02 2 151 . 16 LYS HB3 H 1.756 0.02 2 152 . 16 LYS HG2 H 1.365 0.02 1 153 . 16 LYS HG3 H 1.365 0.02 1 154 . 16 LYS HD2 H 1.614 0.02 2 155 . 16 LYS HD3 H 1.771 0.02 2 156 . 16 LYS HE2 H 2.989 0.02 1 157 . 16 LYS HE3 H 2.989 0.02 1 158 . 16 LYS C C 176.785 0.1 1 159 . 16 LYS CA C 59.514 0.1 1 160 . 16 LYS CB C 31.514 0.1 1 161 . 16 LYS CG C 24.417 0.1 1 162 . 16 LYS CD C 29.167 0.1 1 163 . 16 LYS CE C 42.442 0.1 1 164 . 16 LYS N N 123.993 0.1 1 165 . 17 ASP H H 7.871 0.02 1 166 . 17 ASP HA H 4.511 0.02 1 167 . 17 ASP HB2 H 3.184 0.02 2 168 . 17 ASP HB3 H 2.674 0.02 2 169 . 17 ASP C C 176.837 0.1 1 170 . 17 ASP CA C 53.398 0.1 1 171 . 17 ASP CB C 39.989 0.1 1 172 . 17 ASP N N 114.910 0.1 1 173 . 18 GLY H H 8.355 0.02 1 174 . 18 GLY HA2 H 3.742 0.02 2 175 . 18 GLY HA3 H 4.471 0.02 2 176 . 18 GLY C C 174.330 0.1 1 177 . 18 GLY CA C 45.178 0.1 1 178 . 18 GLY N N 109.525 0.1 1 179 . 19 SER H H 8.489 0.02 1 180 . 19 SER HA H 4.338 0.02 1 181 . 19 SER HB2 H 4.062 0.02 1 182 . 19 SER HB3 H 4.062 0.02 1 183 . 19 SER C C 173.556 0.1 1 184 . 19 SER CA C 59.330 0.1 1 185 . 19 SER CB C 64.148 0.1 1 186 . 19 SER N N 117.782 0.1 1 187 . 20 TRP H H 8.919 0.02 1 188 . 20 TRP HA H 6.068 0.02 1 189 . 20 TRP HB2 H 3.257 0.02 2 190 . 20 TRP HB3 H 2.854 0.02 2 191 . 20 TRP C C 175.935 0.1 1 192 . 20 TRP CA C 54.975 0.1 1 193 . 20 TRP CB C 31.119 0.1 1 194 . 20 TRP N N 123.048 0.1 1 195 . 20 TRP NE1 N 130.2 0.1 1 196 . 20 TRP CD1 C 123.8 0.1 1 197 . 20 TRP HD1 H 7.14 0.02 1 198 . 20 TRP CZ2 C 115.2 0.1 1 199 . 20 TRP HZ2 H 7.45 0.02 1 200 . 20 TRP CH2 C 124.8 0.1 1 201 . 20 TRP HH2 H 7.15 0.02 1 202 . 20 TRP CZ3 C 120.5 0.1 2 203 . 20 TRP HZ3 H 6.63 0.02 2 204 . 20 TRP CE3 C 119.4 0.1 2 205 . 20 TRP HE3 H 7.21 0.02 2 206 . 20 TRP HE1 H 11.16 0.02 1 207 . 21 TYR H H 9.617 0.02 1 208 . 21 TYR HA H 4.619 0.02 1 209 . 21 TYR HB2 H 2.763 0.02 1 210 . 21 TYR HB3 H 2.763 0.02 1 211 . 21 TYR C C 173.200 0.1 1 212 . 21 TYR CA C 57.299 0.1 1 213 . 21 TYR CB C 41.448 0.1 1 214 . 21 TYR N N 126.705 0.1 1 215 . 21 TYR CD1 C 132.9 0.1 1 216 . 21 TYR HD1 H 6.80 0.02 1 217 . 21 TYR CD2 C 132.9 0.1 1 218 . 21 TYR HD2 H 6.80 0.02 1 219 . 21 TYR CE1 C 118.3 0.1 1 220 . 21 TYR HE1 H 6.87 0.02 1 221 . 21 TYR CE2 C 118.3 0.1 1 222 . 21 TYR HE2 H 6.87 0.02 1 223 . 22 THR HA H 5.009 0.02 1 224 . 22 THR HB H 3.449 0.02 1 225 . 22 THR HG2 H 0.922 0.02 1 226 . 22 THR C C 172.995 0.1 1 227 . 22 THR CA C 61.342 0.1 1 228 . 22 THR CB C 69.840 0.1 1 229 . 22 THR CG2 C 21.168 0.1 1 230 . 22 THR H H 7.33 0.02 1 231 . 22 THR N N 123.78 0.1 1 232 . 23 GLY H H 7.745 0.02 1 233 . 23 GLY HA2 H 4.501 0.02 2 234 . 23 GLY HA3 H 3.329 0.02 2 235 . 23 GLY C C 170.140 0.1 1 236 . 23 GLY CA C 44.833 0.1 1 237 . 23 GLY N N 109.999 0.1 1 238 . 24 TYR H H 8.118 0.02 1 239 . 24 TYR HA H 6.132 0.02 1 240 . 24 TYR HB2 H 3.080 0.02 2 241 . 24 TYR HB3 H 2.755 0.02 2 242 . 24 TYR C C 175.628 0.1 1 243 . 24 TYR CA C 55.170 0.1 1 244 . 24 TYR CB C 42.358 0.1 1 245 . 24 TYR N N 118.855 0.1 1 246 . 24 TYR CD1 C 133.9 0.1 1 247 . 24 TYR HD1 H 7.13 0.02 1 248 . 24 TYR CD2 C 133.9 0.1 1 249 . 24 TYR HD2 H 7.13 0.02 1 250 . 24 TYR CE1 C 116.9 0.1 1 251 . 24 TYR HE1 H 6.87 0.02 1 252 . 24 TYR CE2 C 116.9 0.1 1 253 . 24 TYR HE2 H 6.87 0.02 1 254 . 25 THR H H 8.903 0.02 1 255 . 25 THR HA H 4.403 0.02 1 256 . 25 THR HB H 4.309 0.02 1 257 . 25 THR HG2 H 0.883 0.02 1 258 . 25 THR C C 170.710 0.1 1 259 . 25 THR CA C 60.060 0.1 1 260 . 25 THR CB C 68.751 0.1 1 261 . 25 THR CG2 C 19.308 0.1 1 262 . 25 THR N N 122.404 0.1 1 263 . 26 THR H H 7.873 0.02 1 264 . 26 THR HA H 4.999 0.02 1 265 . 26 THR HB H 4.565 0.02 1 266 . 26 THR HG2 H 1.218 0.02 1 267 . 26 THR C C 174.885 0.1 1 268 . 26 THR CA C 61.702 0.1 1 269 . 26 THR CB C 69.945 0.1 1 270 . 26 THR CG2 C 22.279 0.1 1 271 . 26 THR N N 113.378 0.1 1 272 . 27 ASP H H 8.076 0.02 1 273 . 27 ASP HA H 4.612 0.02 1 274 . 27 ASP HB2 H 2.715 0.02 2 275 . 27 ASP HB3 H 2.549 0.02 2 276 . 27 ASP C C 175.161 0.1 1 277 . 27 ASP CA C 54.626 0.1 1 278 . 27 ASP CB C 41.957 0.1 1 279 . 27 ASP N N 122.793 0.1 1 280 . 28 VAL H H 8.274 0.02 1 281 . 28 VAL HA H 3.155 0.02 1 282 . 28 VAL HB H 1.557 0.02 1 283 . 28 VAL HG2 H 0.384 0.02 1 284 . 28 VAL HG1 H 0.515 0.02 1 285 . 28 VAL C C 176.220 0.1 1 286 . 28 VAL CA C 66.596 0.1 1 287 . 28 VAL CB C 31.70 0.1 1 288 . 28 VAL CG2 C 22.406 0.1 1 289 . 28 VAL CG1 C 21.414 0.1 1 290 . 28 VAL N N 126.30 0.1 1 291 . 29 ASP H H 8.023 0.02 1 292 . 29 ASP HA H 4.207 0.02 1 293 . 29 ASP HB2 H 2.632 0.02 2 294 . 29 ASP HB3 H 2.543 0.02 2 295 . 29 ASP C C 178.686 0.1 1 296 . 29 ASP CA C 57.713 0.1 1 297 . 29 ASP CB C 41.029 0.1 1 298 . 29 ASP N N 119.778 0.1 1 299 . 30 ARG H H 7.882 0.02 1 300 . 30 ARG HA H 3.883 0.02 1 301 . 30 ARG HB2 H 1.700 0.02 2 302 . 30 ARG HB3 H 1.675 0.02 2 303 . 30 ARG HG2 H 1.685 0.02 2 304 . 30 ARG HG3 H 1.495 0.02 2 305 . 30 ARG HD2 H 3.170 0.02 1 306 . 30 ARG HD3 H 3.170 0.02 1 307 . 30 ARG C C 178.569 0.1 1 308 . 30 ARG CA C 58.798 0.1 1 309 . 30 ARG CB C 30.250 0.1 1 310 . 30 ARG CG C 27.85 0.1 1 311 . 30 ARG CD C 43.572 0.1 1 312 . 30 ARG N N 119.008 0.1 1 313 . 31 ARG H H 7.951 0.02 1 314 . 31 ARG HA H 4.116 0.02 1 315 . 31 ARG C C 178.187 0.1 1 316 . 31 ARG CA C 56.892 0.1 1 317 . 31 ARG CB C 28.969 0.1 1 318 . 31 ARG N N 120.521 0.1 1 319 . 32 ILE H H 8.565 0.02 1 320 . 32 ILE HA H 3.625 0.02 1 321 . 32 ILE HG12 H 1.485 0.02 2 322 . 32 ILE HG13 H 1.043 0.02 2 323 . 32 ILE HG2 H 0.875 0.02 1 324 . 32 ILE HD1 H 0.641 0.02 1 325 . 32 ILE HB H 1.934 0.02 1 326 . 32 ILE C C 178.030 0.1 1 327 . 32 ILE CA C 65.559 0.1 1 328 . 32 ILE CB C 37.1 0.1 1 329 . 32 ILE CG1 C 28.9 0.1 1 330 . 32 ILE CG2 C 17.641 0.1 1 331 . 32 ILE CD1 C 13.307 0.1 1 332 . 32 ILE N N 120.165 0.1 1 333 . 33 LYS H H 7.518 0.02 1 334 . 33 LYS HA H 4.081 0.02 1 335 . 33 LYS HB2 H 1.870 0.02 1 336 . 33 LYS HB3 H 1.870 0.02 1 337 . 33 LYS C C 179.245 0.1 1 338 . 33 LYS CA C 59.543 0.1 1 339 . 33 LYS CB C 32.218 0.1 1 340 . 33 LYS N N 120.235 0.1 1 341 . 34 LYS H H 7.849 0.02 1 342 . 34 LYS HA H 4.068 0.02 1 343 . 34 LYS C C 179.694 0.1 1 344 . 34 LYS CA C 59.146 0.1 1 345 . 34 LYS CB C 32.030 0.1 1 346 . 34 LYS CE C 41.858 0.1 1 347 . 34 LYS N N 121.257 0.1 1 348 . 35 HIS H H 8.332 0.02 1 349 . 35 HIS HA H 4.33 0.02 1 350 . 35 HIS C C 178.522 0.1 1 351 . 35 HIS CA C 59.390 0.1 1 352 . 35 HIS CB C 29.129 0.1 1 353 . 35 HIS N N 119.257 0.1 1 354 . 36 ALA H H 8.546 0.02 1 355 . 36 ALA HA H 4.464 0.02 1 356 . 36 ALA HB H 1.677 0.02 1 357 . 36 ALA C C 178.200 0.1 1 358 . 36 ALA CA C 54.633 0.1 1 359 . 36 ALA CB C 18.679 0.1 1 360 . 36 ALA N N 122.528 0.1 1 361 . 37 SER H H 7.876 0.02 1 362 . 37 SER HA H 4.604 0.02 1 363 . 37 SER HB2 H 4.046 0.02 1 364 . 37 SER HB3 H 4.046 0.02 1 365 . 37 SER C C 174.820 0.1 1 366 . 37 SER CA C 58.741 0.1 1 367 . 37 SER CB C 64.293 0.1 1 368 . 37 SER N N 112.630 0.1 1 369 . 38 GLY H H 8.046 0.02 1 370 . 38 GLY HA2 H 4.22 0.02 1 371 . 38 GLY HA3 H 4.22 0.02 1 372 . 38 GLY C C 174.676 0.1 1 373 . 38 GLY CA C 46.172 0.1 1 374 . 38 GLY N N 109.525 0.1 1 375 . 39 LYS H H 7.937 0.02 1 376 . 39 LYS HA H 4.498 0.02 1 377 . 39 LYS CA C 55.3 0.1 1 378 . 39 LYS CB C 33.24 0.1 1 379 . 39 LYS N N 119.244 0.1 1 380 . 40 GLY H H 8.503 0.02 1 381 . 40 GLY HA2 H 3.979 0.02 2 382 . 40 GLY HA3 H 3.945 0.02 2 383 . 40 GLY C C 174.054 0.1 1 384 . 40 GLY CA C 45.345 0.1 1 385 . 40 GLY N N 110.115 0.1 1 386 . 41 ALA H H 8.057 0.02 1 387 . 41 ALA HA H 4.267 0.02 1 388 . 41 ALA HB H 1.343 0.02 1 389 . 41 ALA C C 177.821 0.1 1 390 . 41 ALA CA C 52.773 0.1 1 391 . 41 ALA CB C 19.523 0.1 1 392 . 41 ALA N N 123.659 0.1 1 393 . 42 LYS H H 8.262 0.02 1 394 . 42 LYS CA C 56.547 0.1 1 395 . 42 LYS CB C 32.963 0.1 1 396 . 42 LYS N N 119.645 0.1 1 397 . 43 TYR HD1 H 7.03 0.02 1 398 . 43 TYR HD2 H 7.03 0.02 1 399 . 43 TYR CD1 C 133.6 0.1 1 400 . 43 TYR CD2 C 133.6 0.1 1 401 . 43 TYR HE1 H 6.87 0.02 1 402 . 43 TYR HE2 H 6.87 0.02 1 403 . 43 TYR CE1 C 118.2 0.1 1 404 . 43 TYR CE2 C 118.2 0.1 1 405 . 43 TYR HA H 4.28 0.02 1 406 . 43 TYR HB2 H 2.79 0.02 2 407 . 43 TYR HB3 H 3.28 0.02 2 408 . 43 TYR CA C 60.8 0.1 1 409 . 43 TYR CB C 39.5 0.1 1 410 . 44 THR HA H 4.035 0.02 1 411 . 44 THR HB H 4.459 0.02 1 412 . 44 THR HG2 H 0.508 0.02 1 413 . 44 THR C C 174.942 0.1 1 414 . 44 THR CA C 62.045 0.1 1 415 . 44 THR CB C 68.708 0.1 1 416 . 44 THR CG2 C 21.683 0.1 1 417 . 45 ARG H H 7.501 0.02 1 418 . 45 ARG HA H 4.282 0.02 1 419 . 45 ARG HB2 H 1.865 0.02 1 420 . 45 ARG HB3 H 1.865 0.02 1 421 . 45 ARG C C 177.539 0.1 1 422 . 45 ARG CA C 58.343 0.1 1 423 . 45 ARG CB C 29.701 0.1 1 424 . 45 ARG N N 124.038 0.1 1 425 . 46 GLY HA2 H 4.499 0.02 2 426 . 46 GLY HA3 H 4.500 0.02 2 427 . 46 GLY C C 175.198 0.1 1 428 . 46 GLY CA C 46.001 0.1 1 429 . 47 ARG H H 8.162 0.02 1 430 . 47 ARG HA H 4.512 0.02 1 431 . 47 ARG HB2 H 2.094 0.02 2 432 . 47 ARG HB3 H 1.687 0.02 2 433 . 47 ARG HG2 H 1.847 0.02 2 434 . 47 ARG HG3 H 1.635 0.02 2 435 . 47 ARG HD2 H 3.201 0.02 2 436 . 47 ARG HD3 H 3.203 0.02 2 437 . 47 ARG HE H 7.447 0.02 1 438 . 47 ARG C C 175.174 0.1 1 439 . 47 ARG CA C 55.739 0.1 1 440 . 47 ARG CB C 31.427 0.1 1 441 . 47 ARG CG C 27.126 0.1 1 442 . 47 ARG CD C 43.451 0.1 1 443 . 47 ARG N N 119.057 0.1 1 444 . 47 ARG NE N 84.425 0.1 1 445 . 48 GLY H H 8.306 0.02 1 446 . 48 GLY HA2 H 2.764 0.02 2 447 . 48 GLY HA3 H 2.664 0.02 2 448 . 48 GLY C C 171.989 0.1 1 449 . 48 GLY CA C 43.263 0.1 1 450 . 48 GLY N N 110.417 0.1 1 451 . 49 PRO HA H 4.175 0.02 1 452 . 49 PRO HB2 H 2.076 0.02 2 453 . 49 PRO HB3 H 2.397 0.02 2 454 . 49 PRO HG2 H 1.723 0.02 2 455 . 49 PRO HG3 H 1.852 0.02 2 456 . 49 PRO HD2 H 3.346 0.02 2 457 . 49 PRO HD3 H 3.476 0.02 2 458 . 49 PRO C C 174.971 0.1 1 459 . 49 PRO CA C 61.952 0.1 1 460 . 49 PRO CB C 35.367 0.1 1 461 . 49 PRO CG C 25.025 0.1 1 462 . 49 PRO CD C 50.849 0.1 1 463 . 50 PHE H H 8.511 0.02 1 464 . 50 PHE HA H 5.473 0.02 1 465 . 50 PHE HB2 H 2.748 0.02 2 466 . 50 PHE HB3 H 2.982 0.02 2 467 . 50 PHE C C 175.751 0.1 1 468 . 50 PHE CA C 56.889 0.1 1 469 . 50 PHE CB C 43.107 0.1 1 470 . 50 PHE N N 117.417 0.1 1 471 . 50 PHE CD1 C 132.1 0.1 1 472 . 50 PHE HD1 H 7.26 0.02 1 473 . 50 PHE CD2 C 132.1 0.1 1 474 . 50 PHE HD2 H 7.26 0.02 1 475 . 50 PHE CE1 C 131.8 0.1 1 476 . 50 PHE HE1 H 7.24 0.02 1 477 . 50 PHE CE2 C 131.8 0.1 1 478 . 50 PHE HE2 H 7.24 0.02 1 479 . 50 PHE CZ C 130.8 0.1 1 480 . 50 PHE HZ H 7.568 0.02 1 481 . 51 ARG H H 8.843 0.02 1 482 . 51 ARG HA H 4.695 0.02 1 483 . 51 ARG HB2 H 1.728 0.02 2 484 . 51 ARG HB3 H 1.865 0.02 2 485 . 51 ARG HG2 H 1.301 0.02 2 486 . 51 ARG HG3 H 1.617 0.02 2 487 . 51 ARG HD2 H 3.315 0.02 2 488 . 51 ARG HD3 H 3.077 0.02 2 489 . 51 ARG HE H 7.260 0.02 1 490 . 51 ARG C C 175.050 0.1 1 491 . 51 ARG CA C 54.679 0.1 1 492 . 51 ARG CB C 34.277 0.1 1 493 . 51 ARG CG C 27.898 0.1 1 494 . 51 ARG CD C 43.555 0.1 1 495 . 51 ARG N N 121.381 0.1 1 496 . 51 ARG NE N 83.725 0.1 1 497 . 52 LEU H H 9.103 0.02 1 498 . 52 LEU HA H 4.406 0.02 1 499 . 52 LEU HB2 H 1.220 0.02 2 500 . 52 LEU HB3 H 1.819 0.02 2 501 . 52 LEU HG H 1.251 0.02 1 502 . 52 LEU HD2 H 0.704 0.02 1 503 . 52 LEU HD1 H 0.836 0.02 1 504 . 52 LEU C C 175.499 0.1 1 505 . 52 LEU CA C 55.721 0.1 1 506 . 52 LEU CB C 42.044 0.1 1 507 . 52 LEU CG C 26.571 0.1 1 508 . 52 LEU CD2 C 25.952 0.1 1 509 . 52 LEU CD1 C 23.093 0.1 1 510 . 52 LEU N N 129.093 0.1 1 511 . 53 VAL H H 8.716 0.02 1 512 . 53 VAL HA H 3.638 0.02 1 513 . 53 VAL HB H 1.168 0.02 1 514 . 53 VAL HG2 H 0.201 0.02 1 515 . 53 VAL HG1 H 0.111 0.02 1 516 . 53 VAL C C 175.790 0.1 1 517 . 53 VAL CA C 64.239 0.1 1 518 . 53 VAL CB C 32.596 0.1 1 519 . 53 VAL CG2 C 22.244 0.1 1 520 . 53 VAL CG1 C 20.804 0.1 1 521 . 53 VAL N N 129.166 0.1 1 522 . 54 ALA H H 7.139 0.02 1 523 . 54 ALA HA H 4.321 0.02 1 524 . 54 ALA HB H 0.767 0.02 1 525 . 54 ALA C C 175.055 0.1 1 526 . 54 ALA CA C 51.719 0.1 1 527 . 54 ALA CB C 23.073 0.1 1 528 . 54 ALA N N 116.562 0.1 1 529 . 55 THR H H 7.663 0.02 1 530 . 55 THR HA H 5.431 0.02 1 531 . 55 THR HB H 4.017 0.02 1 532 . 55 THR HG2 H 1.222 0.02 1 533 . 55 THR C C 172.480 0.1 1 534 . 55 THR CA C 60.820 0.1 1 535 . 55 THR CB C 72.441 0.1 1 536 . 55 THR CG2 C 23.422 0.1 1 537 . 55 THR N N 109.868 0.1 1 538 . 56 TRP H H 9.614 0.02 1 539 . 56 TRP HA H 4.782 0.02 1 540 . 56 TRP HB2 H 3.209 0.02 2 541 . 56 TRP HB3 H 2.943 0.02 2 542 . 56 TRP C C 173.479 0.1 1 543 . 56 TRP CA C 58.757 0.1 1 544 . 56 TRP CB C 34.532 0.1 1 545 . 56 TRP N N 122.746 0.1 1 546 . 56 TRP HE1 H 10.80 0.02 1 547 . 56 TRP NE1 N 131.1 0.1 1 548 . 56 TRP CD1 C 128.1 0.1 1 549 . 56 TRP HD1 H 7.18 0.02 1 550 . 56 TRP CZ2 C 114.3 0.1 1 551 . 56 TRP HZ2 H 7.49 0.02 1 552 . 56 TRP CZ3 C 121.3 0.1 1 553 . 56 TRP HZ3 H 6.85 0.02 1 554 . 56 TRP CH2 C 124.4 0.1 1 555 . 56 TRP HH2 H 6.95 0.02 1 556 . 56 TRP CE3 C 121.1 0.1 1 557 . 56 TRP HE3 H 7.90 0.02 1 558 . 57 ALA H H 8.221 0.02 1 559 . 57 ALA HA H 5.095 0.02 1 560 . 57 ALA HB H 1.185 0.02 1 561 . 57 ALA C C 176.384 0.1 1 562 . 57 ALA CA C 50.670 0.1 1 563 . 57 ALA CB C 22.456 0.1 1 564 . 57 ALA N N 124.219 0.1 1 565 . 58 PHE H H 9.074 0.02 1 566 . 58 PHE HA H 4.906 0.02 1 567 . 58 PHE HB2 H 3.125 0.02 2 568 . 58 PHE HB3 H 2.843 0.02 2 569 . 58 PHE C C 175.008 0.1 1 570 . 58 PHE CA C 55.982 0.1 1 571 . 58 PHE CB C 43.347 0.1 1 572 . 58 PHE N N 117.395 0.1 1 573 . 58 PHE CD1 C 131.9 0.1 1 574 . 58 PHE HD1 H 7.300 0.02 1 575 . 58 PHE CD2 C 131.9 0.1 1 576 . 58 PHE HD2 H 7.300 0.02 1 577 . 58 PHE CE1 C 131.6 0.1 1 578 . 58 PHE HE1 H 7.041 0.02 1 579 . 58 PHE CE2 C 131.6 0.1 1 580 . 58 PHE HE2 H 7.041 0.02 1 581 . 58 PHE CZ C 129.7 0.1 1 582 . 58 PHE HZ H 6.045 0.02 1 583 . 59 PRO HA H 5.037 0.02 1 584 . 59 PRO HB2 H 2.251 0.02 2 585 . 59 PRO HB3 H 2.391 0.02 2 586 . 59 PRO HG2 H 2.195 0.02 1 587 . 59 PRO HG3 H 2.195 0.02 1 588 . 59 PRO HD2 H 3.911 0.02 2 589 . 59 PRO HD3 H 4.041 0.02 2 590 . 59 PRO C C 176.087 0.1 1 591 . 59 PRO CA C 63.367 0.1 1 592 . 59 PRO CB C 32.384 0.1 1 593 . 59 PRO CG C 27.187 0.1 1 594 . 59 PRO CD C 51.062 0.1 1 595 . 60 SER H H 7.078 0.02 1 596 . 60 SER HA H 4.446 0.02 1 597 . 60 SER HB2 H 4.108 0.02 2 598 . 60 SER HB3 H 3.873 0.02 2 599 . 60 SER C C 172.611 0.1 1 600 . 60 SER CA C 56.406 0.1 1 601 . 60 SER CB C 66.892 0.1 1 602 . 60 SER N N 110.067 0.1 1 603 . 61 LYS H H 8.313 0.02 1 604 . 61 LYS HA H 3.371 0.02 1 605 . 61 LYS HB2 H 1.545 0.02 2 606 . 61 LYS HB3 H 1.544 0.02 2 607 . 61 LYS HG2 H 1.082 0.02 1 608 . 61 LYS HG3 H 1.082 0.02 1 609 . 61 LYS HD2 H 1.680 0.02 1 610 . 61 LYS HD3 H 1.680 0.02 1 611 . 61 LYS HE2 H 2.908 0.02 2 612 . 61 LYS HE3 H 2.862 0.02 2 613 . 61 LYS C C 177.763 0.1 1 614 . 61 LYS CA C 59.295 0.1 1 615 . 61 LYS CB C 32.797 0.1 1 616 . 61 LYS CG C 24.796 0.1 1 617 . 61 LYS CD C 29.913 0.1 1 618 . 61 LYS CE C 42.235 0.1 1 619 . 61 LYS N N 122.714 0.1 1 620 . 62 GLU H H 8.821 0.02 1 621 . 62 GLU HA H 3.759 0.02 1 622 . 62 GLU HB2 H 1.807 0.02 2 623 . 62 GLU HB3 H 2.000 0.02 2 624 . 62 GLU HG2 H 2.171 0.02 2 625 . 62 GLU HG3 H 2.365 0.02 2 626 . 62 GLU C C 179.502 0.1 1 627 . 62 GLU CA C 60.499 0.1 1 628 . 62 GLU CB C 28.724 0.1 1 629 . 62 GLU CG C 36.869 0.1 1 630 . 62 GLU N N 117.962 0.1 1 631 . 63 GLU H H 7.569 0.02 1 632 . 63 GLU HA H 3.781 0.02 1 633 . 63 GLU HB2 H 1.903 0.02 2 634 . 63 GLU HB3 H 2.059 0.02 2 635 . 63 GLU HG2 H 2.238 0.02 2 636 . 63 GLU HG3 H 2.187 0.02 2 637 . 63 GLU C C 178.364 0.1 1 638 . 63 GLU CA C 59.334 0.1 1 639 . 63 GLU CB C 30.403 0.1 1 640 . 63 GLU CG C 37.696 0.1 1 641 . 63 GLU N N 118.103 0.1 1 642 . 64 ALA H H 7.176 0.02 1 643 . 64 ALA HA H 3.004 0.02 1 644 . 64 ALA HB H 1.472 0.02 1 645 . 64 ALA C C 178.668 0.1 1 646 . 64 ALA CA C 54.592 0.1 1 647 . 64 ALA CB C 19.278 0.1 1 648 . 64 ALA N N 121.625 0.1 1 649 . 65 MET H H 8.650 0.02 1 650 . 65 MET HA H 4.050 0.02 1 651 . 65 MET HB2 H 1.973 0.02 2 652 . 65 MET HB3 H 1.867 0.02 2 653 . 65 MET HG2 H 2.106 0.02 2 654 . 65 MET HG3 H 2.295 0.02 2 655 . 65 MET CA C 58.204 0.1 1 656 . 65 MET CB C 31.682 0.1 1 657 . 65 MET CG C 32.260 0.1 1 658 . 65 MET N N 115.683 0.1 1 659 . 65 MET CE C 16.59 0.1 1 660 . 65 MET HE H 1.834 0.02 1 661 . 65 MET C C 179.74 0.1 1 662 . 66 ARG H H 7.564 0.02 1 663 . 66 ARG HA H 4.078 0.02 1 664 . 66 ARG HB2 H 1.866 0.02 1 665 . 66 ARG HB3 H 1.866 0.02 1 666 . 66 ARG HG2 H 1.770 0.02 2 667 . 66 ARG HG3 H 1.591 0.02 2 668 . 66 ARG HD2 H 3.181 0.02 1 669 . 66 ARG HD3 H 3.181 0.02 1 670 . 66 ARG C C 178.543 0.1 1 671 . 66 ARG CA C 59.625 0.1 1 672 . 66 ARG CB C 29.910 0.1 1 673 . 66 ARG CG C 27.782 0.1 1 674 . 66 ARG CD C 43.534 0.1 1 675 . 66 ARG N N 120.750 0.1 1 676 . 67 TRP CZ2 C 113.5 0.1 1 677 . 67 TRP HZ2 H 6.43 0.02 1 678 . 67 TRP CH2 C 124.1 0.1 1 679 . 67 TRP HH2 H 6.57 0.02 1 680 . 67 TRP CZ3 C 122.0 0.1 2 681 . 67 TRP HZ3 H 6.95 0.02 2 682 . 67 TRP CE3 C 121.9 0.1 2 683 . 67 TRP HE3 H 7.55 0.02 2 684 . 67 TRP H H 7.369 0.02 1 685 . 67 TRP HA H 4.527 0.02 1 686 . 67 TRP HB2 H 2.916 0.02 2 687 . 67 TRP HB3 H 2.786 0.02 2 688 . 67 TRP C C 176.446 0.1 1 689 . 67 TRP CA C 59.265 0.1 1 690 . 67 TRP CB C 30.195 0.1 1 691 . 67 TRP N N 121.31 0.1 1 692 . 67 TRP HE1 H 11.16 0.02 1 693 . 67 TRP NE1 N 130.2 0.1 1 694 . 67 TRP CD1 C 123.7 0.1 1 695 . 67 TRP HD1 H 7.15 0.02 1 696 . 68 GLU H H 8.880 0.02 1 697 . 68 GLU HA H 3.323 0.02 1 698 . 68 GLU HB2 H 2.357 0.02 2 699 . 68 GLU HB3 H 1.967 0.02 2 700 . 68 GLU HG2 H 1.97 0.02 2 701 . 68 GLU HG3 H 1.87 0.02 2 702 . 68 GLU C C 177.208 0.1 1 703 . 68 GLU CA C 60.273 0.1 1 704 . 68 GLU CB C 28.929 0.1 1 705 . 68 GLU CG C 35.276 0.1 1 706 . 68 GLU N N 119.589 0.1 1 707 . 69 TYR H H 7.718 0.02 1 708 . 69 TYR HA H 3.837 0.02 1 709 . 69 TYR HB2 H 3.153 0.02 1 710 . 69 TYR HB3 H 3.153 0.02 1 711 . 69 TYR C C 178.122 0.1 1 712 . 69 TYR CA C 62.201 0.1 1 713 . 69 TYR CB C 38.205 0.1 1 714 . 69 TYR N N 117.245 0.1 1 715 . 69 TYR CD1 C 133.3 0.1 1 716 . 69 TYR HD1 H 7.06 0.02 1 717 . 69 TYR CD2 C 133.3 0.1 1 718 . 69 TYR HD2 H 7.06 0.02 1 719 . 69 TYR CE1 C 118.1 0.1 1 720 . 69 TYR HE1 H 6.64 0.02 1 721 . 69 TYR CE2 C 118.1 0.1 1 722 . 69 TYR HE2 H 6.64 0.02 1 723 . 70 GLU H H 7.695 0.02 1 724 . 70 GLU HA H 3.842 0.02 1 725 . 70 GLU HB2 H 1.975 0.02 2 726 . 70 GLU HB3 H 1.747 0.02 2 727 . 70 GLU HG2 H 2.164 0.02 1 728 . 70 GLU HG3 H 2.164 0.02 1 729 . 70 GLU C C 179.294 0.1 1 730 . 70 GLU CA C 59.243 0.1 1 731 . 70 GLU CB C 29.139 0.1 1 732 . 70 GLU CG C 35.611 0.1 1 733 . 70 GLU N N 120.162 0.1 1 734 . 71 VAL H H 8.293 0.02 1 735 . 71 VAL HA H 3.009 0.02 1 736 . 71 VAL HB H 1.344 0.02 1 737 . 71 VAL HG2 H -0.505 0.02 1 738 . 71 VAL HG1 H 0.558 0.02 1 739 . 71 VAL C C 178.666 0.1 1 740 . 71 VAL CA C 66.132 0.1 1 741 . 71 VAL CB C 31.476 0.1 1 742 . 71 VAL CG2 C 22.163 0.1 1 743 . 71 VAL CG1 C 22.416 0.1 1 744 . 71 VAL N N 118.683 0.1 1 745 . 72 LYS H H 8.245 0.02 1 746 . 72 LYS HA H 3.671 0.02 1 747 . 72 LYS HB2 H 1.408 0.02 2 748 . 72 LYS HB3 H 1.658 0.02 2 749 . 72 LYS HG2 H 1.077 0.02 1 750 . 72 LYS HG3 H 1.077 0.02 1 751 . 72 LYS HD2 H 1.429 0.02 1 752 . 72 LYS HD3 H 1.429 0.02 1 753 . 72 LYS HE2 H 2.714 0.02 1 754 . 72 LYS HE3 H 2.714 0.02 1 755 . 72 LYS C C 178.031 0.1 1 756 . 72 LYS CA C 59.424 0.1 1 757 . 72 LYS CB C 32.261 0.1 1 758 . 72 LYS CG C 25.146 0.1 1 759 . 72 LYS CD C 29.607 0.1 1 760 . 72 LYS CE C 41.958 0.1 1 761 . 72 LYS N N 117.535 0.1 1 762 . 73 HIS H H 7.005 0.02 1 763 . 73 HIS HA H 4.298 0.02 1 764 . 73 HIS HB2 H 3.334 0.02 2 765 . 73 HIS HB3 H 2.709 0.02 2 766 . 73 HIS C C 174.484 0.1 1 767 . 73 HIS CA C 57.379 0.1 1 768 . 73 HIS CB C 28.844 0.1 1 769 . 73 HIS N N 113.757 0.1 1 770 . 73 HIS CE1 C 136.4 0.1 1 771 . 73 HIS HE1 H 7.688 0.02 1 772 . 73 HIS CD2 C 120.8 0.1 1 773 . 73 HIS HD2 H 6.83 0.02 1 774 . 74 LEU H H 7.294 0.02 1 775 . 74 LEU HA H 4.395 0.02 1 776 . 74 LEU HB2 H 1.445 0.02 2 777 . 74 LEU HB3 H 1.928 0.02 2 778 . 74 LEU HG H 2.118 0.02 1 779 . 74 LEU HD1 H 0.731 0.02 1 780 . 74 LEU HD2 H 0.835 0.02 1 781 . 74 LEU C C 178.120 0.1 1 782 . 74 LEU CA C 54.538 0.1 1 783 . 74 LEU CB C 43.059 0.1 1 784 . 74 LEU CG C 25.777 0.1 1 785 . 74 LEU CD1 C 26.644 0.1 1 786 . 74 LEU CD2 C 22.228 0.1 1 787 . 74 LEU N N 121.569 0.1 1 788 . 75 SER H H 8.355 0.02 1 789 . 75 SER HA H 4.358 0.02 1 790 . 75 SER HB2 H 4.089 0.02 1 791 . 75 SER HB3 H 4.089 0.02 1 792 . 75 SER C C 174.168 0.1 1 793 . 75 SER CA C 57.323 0.1 1 794 . 75 SER CB C 64.349 0.1 1 795 . 75 SER N N 118.374 0.1 1 796 . 76 ARG H H 8.865 0.02 1 797 . 76 ARG HA H 3.868 0.02 1 798 . 76 ARG HB2 H 2.03 0.02 2 799 . 76 ARG HB3 H 1.80 0.02 2 800 . 76 ARG HG2 H 1.48 0.02 2 801 . 76 ARG HG3 H 1.18 0.02 2 802 . 76 ARG HD2 H 2.74 0.02 1 803 . 76 ARG HD3 H 2.74 0.02 1 804 . 76 ARG C C 177.899 0.1 1 805 . 76 ARG CA C 59.278 0.1 1 806 . 76 ARG CB C 28.7 0.1 1 807 . 76 ARG CG C 27.6 0.1 1 808 . 76 ARG CD C 41.5 0.1 1 809 . 76 ARG N N 123.085 0.1 1 810 . 77 ARG H H 8.492 0.02 1 811 . 77 ARG HA H 4.043 0.02 1 812 . 77 ARG HB2 H 1.870 0.02 2 813 . 77 ARG HB3 H 1.737 0.02 2 814 . 77 ARG HG2 H 1.654 0.02 1 815 . 77 ARG HG3 H 1.654 0.02 1 816 . 77 ARG HD2 H 3.245 0.02 1 817 . 77 ARG HD3 H 3.245 0.02 1 818 . 77 ARG C C 179.131 0.1 1 819 . 77 ARG CA C 59.061 0.1 1 820 . 77 ARG CB C 29.869 0.1 1 821 . 77 ARG CG C 27.135 0.1 1 822 . 77 ARG CD C 43.148 0.1 1 823 . 77 ARG N N 117.552 0.1 1 824 . 78 LYS H H 7.662 0.02 1 825 . 78 LYS HA H 4.236 0.02 1 826 . 78 LYS HB2 H 2.079 0.02 2 827 . 78 LYS HB3 H 1.870 0.02 2 828 . 78 LYS HG2 H 1.607 0.02 2 829 . 78 LYS HG3 H 1.444 0.02 2 830 . 78 LYS HD2 H 1.795 0.02 1 831 . 78 LYS HD3 H 1.795 0.02 1 832 . 78 LYS HE2 H 3.040 0.02 1 833 . 78 LYS HE3 H 3.040 0.02 1 834 . 78 LYS C C 180.363 0.1 1 835 . 78 LYS CA C 59.134 0.1 1 836 . 78 LYS CB C 32.738 0.1 1 837 . 78 LYS CG C 26.571 0.1 1 838 . 78 LYS CD C 29.386 0.1 1 839 . 78 LYS CE C 42.299 0.1 1 840 . 78 LYS N N 119.056 0.1 1 841 . 79 LYS H H 9.039 0.02 1 842 . 79 LYS HA H 4.045 0.02 1 843 . 79 LYS HB2 H 2.368 0.02 2 844 . 79 LYS HB3 H 1.965 0.02 2 845 . 79 LYS HG2 H 1.25 0.02 2 846 . 79 LYS HD2 H 1.82 0.02 2 847 . 79 LYS HD3 H 1.74 0.02 2 848 . 79 LYS HE2 H 3.22 0.02 2 849 . 79 LYS HE3 H 3.11 0.02 2 850 . 79 LYS C C 178.620 0.1 1 851 . 79 LYS CA C 61.406 0.1 1 852 . 79 LYS CB C 34.809 0.1 1 853 . 79 LYS CD C 31.8 0.1 1 854 . 79 LYS CE C 42.3 0.1 1 855 . 79 LYS N N 122.450 0.1 1 856 . 80 GLU H H 8.509 0.02 1 857 . 80 GLU HA H 4.189 0.02 1 858 . 80 GLU HB2 H 2.289 0.02 2 859 . 80 GLU HB3 H 2.089 0.02 2 860 . 80 GLU HG2 H 2.25 0.02 2 861 . 80 GLU HG3 H 2.16 0.02 2 862 . 80 GLU C C 180.018 0.1 1 863 . 80 GLU CA C 59.912 0.1 1 864 . 80 GLU CB C 29.054 0.1 1 865 . 80 GLU CG C 36.959 0.1 1 866 . 80 GLU N N 118.550 0.1 1 867 . 81 GLN H H 7.910 0.02 1 868 . 81 GLN HA H 4.186 0.02 1 869 . 81 GLN HB2 H 2.248 0.02 1 870 . 81 GLN HB3 H 2.248 0.02 1 871 . 81 GLN HG2 H 2.442 0.02 2 872 . 81 GLN HG3 H 2.634 0.02 2 873 . 81 GLN HE21 H 7.503 0.02 1 874 . 81 GLN HE22 H 6.872 0.02 1 875 . 81 GLN C C 178.226 0.1 1 876 . 81 GLN CA C 58.927 0.1 1 877 . 81 GLN CB C 28.731 0.1 1 878 . 81 GLN CG C 34.145 0.1 1 879 . 81 GLN N N 119.617 0.1 1 880 . 81 GLN NE2 N 111.42 0.1 1 881 . 82 LEU H H 8.034 0.02 1 882 . 82 LEU HA H 4.326 0.02 1 883 . 82 LEU HB2 H 2.176 0.02 2 884 . 82 LEU HB3 H 1.996 0.02 2 885 . 82 LEU HG H 1.968 0.02 1 886 . 82 LEU HD2 H 0.924 0.02 1 887 . 82 LEU HD1 H 1.080 0.02 1 888 . 82 LEU C C 179.689 0.1 1 889 . 82 LEU CA C 58.189 0.1 1 890 . 82 LEU CB C 42.581 0.1 1 891 . 82 LEU CG C 27.732 0.1 1 892 . 82 LEU CD2 C 26.282 0.1 1 893 . 82 LEU CD1 C 24.769 0.1 1 894 . 82 LEU N N 121.096 0.1 1 895 . 83 VAL H H 8.344 0.02 1 896 . 83 VAL HA H 3.844 0.02 1 897 . 83 VAL HB H 2.392 0.02 1 898 . 83 VAL HG2 H 1.144 0.02 1 899 . 83 VAL HG1 H 0.955 0.02 1 900 . 83 VAL C C 178.376 0.1 1 901 . 83 VAL CA C 66.09 0.1 1 902 . 83 VAL CB C 32.209 0.1 1 903 . 83 VAL CG2 C 23.203 0.1 1 904 . 83 VAL CG1 C 21.612 0.1 1 905 . 83 VAL N N 117.326 0.1 1 906 . 84 SER H H 8.290 0.02 1 907 . 84 SER HA H 4.381 0.02 1 908 . 84 SER HB2 H 4.113 0.02 1 909 . 84 SER HB3 H 4.113 0.02 1 910 . 84 SER C C 175.849 0.1 1 911 . 84 SER CA C 61.067 0.1 1 912 . 84 SER CB C 63.288 0.1 1 913 . 84 SER N N 116.639 0.1 1 914 . 85 LEU H H 7.808 0.02 1 915 . 85 LEU HA H 4.381 0.02 1 916 . 85 LEU HB2 H 1.965 0.02 2 917 . 85 LEU HB3 H 1.732 0.02 2 918 . 85 LEU HG H 1.933 0.02 1 919 . 85 LEU HD1 H 1.018 0.02 1 920 . 85 LEU HD2 H 0.956 0.02 1 921 . 85 LEU C C 177.879 0.1 1 922 . 85 LEU CA C 55.965 0.1 1 923 . 85 LEU CB C 42.096 0.1 1 924 . 85 LEU CG C 27.009 0.1 1 925 . 85 LEU CD1 C 25.388 0.1 1 926 . 85 LEU CD2 C 23.185 0.1 1 927 . 85 LEU N N 121.252 0.1 1 928 . 86 LYS H H 7.932 0.02 1 929 . 86 LYS HA H 4.331 0.02 1 930 . 86 LYS HB2 H 2.008 0.02 1 931 . 86 LYS HB3 H 2.008 0.02 1 932 . 86 LYS HG2 H 1.497 0.02 1 933 . 86 LYS HG3 H 1.497 0.02 1 934 . 86 LYS HD2 H 1.586 0.02 1 935 . 86 LYS HD3 H 1.586 0.02 1 936 . 86 LYS HE2 H 2.697 0.02 1 937 . 86 LYS HE3 H 2.697 0.02 1 938 . 86 LYS C C 177.190 0.1 1 939 . 86 LYS CA C 57.035 0.1 1 940 . 86 LYS CB C 32.356 0.1 1 941 . 86 LYS CG C 24.775 0.1 1 942 . 86 LYS CD C 29.087 0.1 1 943 . 86 LYS CE C 42.078 0.1 1 944 . 86 LYS N N 120.081 0.1 1 945 . 87 GLY H H 8.422 0.02 1 946 . 87 GLY HA2 H 4.083 0.02 1 947 . 87 GLY HA3 H 4.083 0.02 1 948 . 87 GLY C C 174.282 0.1 1 949 . 87 GLY CA C 45.186 0.1 1 950 . 87 GLY N N 108.579 0.1 1 951 . 88 GLY H H 8.165 0.02 1 952 . 88 GLY HA2 H 4.133 0.02 1 953 . 88 GLY HA3 H 4.133 0.02 1 954 . 88 GLY C C 172.087 0.1 1 955 . 88 GLY CA C 44.886 0.1 1 956 . 88 GLY N N 108.392 0.1 1 957 . 89 PRO HA H 4.173 0.02 1 958 . 89 PRO HB2 H 1.456 0.02 2 959 . 89 PRO HB3 H 1.880 0.02 2 960 . 89 PRO HG2 H 1.687 0.02 2 961 . 89 PRO HG3 H 1.627 0.02 2 962 . 89 PRO HD2 H 3.248 0.02 2 963 . 89 PRO HD3 H 3.463 0.02 2 964 . 89 PRO C C 176.791 0.1 1 965 . 89 PRO CA C 63.534 0.1 1 966 . 89 PRO CB C 31.698 0.1 1 967 . 89 PRO CG C 26.974 0.1 1 968 . 89 PRO CD C 49.554 0.1 1 969 . 90 TYR H H 8.197 0.02 1 970 . 90 TYR HA H 4.622 0.02 1 971 . 90 TYR HB2 H 3.138 0.02 2 972 . 90 TYR HB3 H 2.932 0.02 2 973 . 90 TYR C C 175.932 0.1 1 974 . 90 TYR CA C 57.472 0.1 1 975 . 90 TYR CB C 38.255 0.1 1 976 . 90 TYR N N 118.861 0.1 1 977 . 90 TYR CD1 C 133.2 0.1 1 978 . 90 TYR HD1 H 7.05 0.02 1 979 . 90 TYR CD2 C 133.2 0.1 1 980 . 90 TYR HD2 H 7.05 0.02 1 981 . 90 TYR CE1 C 118.1 0.1 1 982 . 90 TYR HE1 H 6.79 0.02 1 983 . 90 TYR CE2 C 118.1 0.1 1 984 . 90 TYR HE2 H 6.79 0.02 1 985 . 91 GLU H H 8.001 0.02 1 986 . 91 GLU HA H 4.254 0.02 1 987 . 91 GLU HB2 H 2.003 0.02 2 988 . 91 GLU HB3 H 2.019 0.02 2 989 . 91 GLU HG2 H 2.264 0.02 1 990 . 91 GLU HG3 H 2.264 0.02 1 991 . 91 GLU C C 176.038 0.1 1 992 . 91 GLU CA C 56.793 0.1 1 993 . 91 GLU CB C 30.503 0.1 1 994 . 91 GLU CG C 36.260 0.1 1 995 . 91 GLU N N 121.954 0.1 1 996 . 92 ASN H H 8.564 0.02 1 997 . 92 ASN HA H 4.776 0.02 1 998 . 92 ASN HB2 H 2.902 0.02 2 999 . 92 ASN HB3 H 2.817 0.02 2 1000 . 92 ASN HD21 H 7.663 0.02 2 1001 . 92 ASN HD22 H 6.950 0.02 2 1002 . 92 ASN C C 175.857 0.1 1 1003 . 92 ASN CA C 53.444 0.1 1 1004 . 92 ASN CB C 38.791 0.1 1 1005 . 92 ASN N N 120.023 0.1 1 1006 . 92 ASN ND2 N 112.970 0.1 1 1007 . 93 THR H H 8.205 0.02 1 1008 . 93 THR HA H 4.365 0.02 1 1009 . 93 THR HB H 4.300 0.02 1 1010 . 93 THR HG2 H 1.219 0.02 1 1011 . 93 THR C C 174.990 0.1 1 1012 . 93 THR CA C 62.428 0.1 1 1013 . 93 THR CB C 69.599 0.1 1 1014 . 93 THR CG2 C 21.844 0.1 1 1015 . 93 THR N N 114.202 0.1 1 1016 . 94 THR H H 8.171 0.02 1 1017 . 94 THR HA H 4.318 0.02 1 1018 . 94 THR HB H 4.303 0.02 1 1019 . 94 THR HG2 H 1.202 0.02 1 1020 . 94 THR C C 174.550 0.1 1 1021 . 94 THR CA C 62.588 0.1 1 1022 . 94 THR CB C 69.648 0.1 1 1023 . 94 THR CG2 C 21.775 0.1 1 1024 . 94 THR N N 116.656 0.1 1 1025 . 95 LYS H H 8.287 0.02 1 1026 . 95 LYS HA H 4.329 0.02 1 1027 . 95 LYS HB2 H 1.768 0.02 2 1028 . 95 LYS HB3 H 1.854 0.02 2 1029 . 95 LYS HG2 H 1.436 0.02 1 1030 . 95 LYS HG3 H 1.436 0.02 1 1031 . 95 LYS HD2 H 1.692 0.02 1 1032 . 95 LYS HD3 H 1.692 0.02 1 1033 . 95 LYS HE2 H 3.006 0.02 1 1034 . 95 LYS HE3 H 3.006 0.02 1 1035 . 95 LYS C C 176.469 0.1 1 1036 . 95 LYS CA C 56.372 0.1 1 1037 . 95 LYS CB C 32.885 0.1 1 1038 . 95 LYS CG C 24.893 0.1 1 1039 . 95 LYS CD C 29.234 0.1 1 1040 . 95 LYS CE C 42.149 0.1 1 1041 . 95 LYS N N 123.952 0.1 1 1042 . 96 LEU C C 177.570 0.1 1 1043 . 96 LEU CA C 55.318 0.1 1 1044 . 96 LEU CB C 42.431 0.1 1 1045 . 96 LEU CG C 27.014 0.1 1 1046 . 96 LEU CD1 C 25.178 0.1 1 1047 . 96 LEU CD2 C 23.526 0.1 1 1048 . 96 LEU N N 123.581 0.1 1 1049 . 96 LEU H H 8.276 0.02 1 1050 . 96 LEU HA H 4.363 0.02 1 1051 . 96 LEU HB2 H 1.660 0.02 2 1052 . 96 LEU HB3 H 1.582 0.02 2 1053 . 96 LEU HG H 1.645 0.02 1 1054 . 96 LEU HD1 H 0.887 0.02 1 1055 . 96 LEU HD2 H 0.829 0.02 1 1056 . 97 SER H H 8.398 0.02 1 1057 . 97 SER HA H 4.482 0.02 1 1058 . 97 SER HB2 H 3.926 0.02 2 1059 . 97 SER HB3 H 3.877 0.02 2 1060 . 97 SER C C 175.050 0.1 1 1061 . 97 SER CA C 58.603 0.1 1 1062 . 97 SER CB C 63.681 0.1 1 1063 . 97 SER N N 116.693 0.1 1 1064 . 98 THR H H 8.203 0.02 1 1065 . 98 THR HA H 4.348 0.02 1 1066 . 98 THR HB H 4.306 0.02 1 1067 . 98 THR HG2 H 1.210 0.02 1 1068 . 98 THR C C 174.930 0.1 1 1069 . 98 THR CA C 62.212 0.1 1 1070 . 98 THR CB C 69.594 0.1 1 1071 . 98 THR CG2 C 21.762 0.1 1 1072 . 98 THR N N 115.695 0.1 1 1073 . 99 THR H H 8.127 0.02 1 1074 . 99 THR HA H 4.344 0.02 1 1075 . 99 THR HB H 4.239 0.02 1 1076 . 99 THR HG2 H 1.204 0.02 1 1077 . 99 THR C C 174.571 0.1 1 1078 . 99 THR CA C 62.346 0.1 1 1079 . 99 THR CB C 69.652 0.1 1 1080 . 99 THR CG2 C 21.815 0.1 1 1081 . 99 THR N N 116.419 0.1 1 1082 . 100 LEU H H 8.206 0.02 1 1083 . 100 LEU HA H 4.306 0.02 1 1084 . 100 LEU HB2 H 1.611 0.02 2 1085 . 100 LEU HB3 H 1.529 0.02 2 1086 . 100 LEU HG H 1.604 0.02 1 1087 . 100 LEU HD1 H 0.887 0.02 1 1088 . 100 LEU HD2 H 0.829 0.02 1 1089 . 100 LEU C C 177.253 0.1 1 1090 . 100 LEU CA C 55.407 0.1 1 1091 . 100 LEU CB C 42.299 0.1 1 1092 . 100 LEU CG C 27.074 0.1 1 1093 . 100 LEU CD1 C 25.160 0.1 1 1094 . 100 LEU CD2 C 23.561 0.1 1 1095 . 100 LEU N N 124.213 0.1 1 1096 . 101 GLU H H 8.277 0.02 1 1097 . 101 GLU HA H 4.183 0.02 1 1098 . 101 GLU HB2 H 1.896 0.02 1 1099 . 101 GLU HB3 H 1.896 0.02 1 1100 . 101 GLU HG2 H 2.215 0.02 2 1101 . 101 GLU HG3 H 2.156 0.02 2 1102 . 101 GLU C C 176.261 0.1 1 1103 . 101 GLU CA C 56.708 0.1 1 1104 . 101 GLU CB C 30.336 0.1 1 1105 . 101 GLU CG C 36.261 0.1 1 1106 . 101 GLU N N 121.310 0.1 1 1107 . 102 HIS HB2 H 3.041 0.02 1 1108 . 102 HIS HB3 H 3.041 0.02 1 1109 . 102 HIS H H 8.290 0.02 1 1110 . 102 HIS HA H 4.551 0.02 1 1111 . 102 HIS C C 174.920 0.1 1 1112 . 102 HIS CA C 56.188 0.1 1 1113 . 102 HIS CB C 30.375 0.1 1 1114 . 102 HIS N N 119.823 0.1 1 stop_ save_