data_6928 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N NMR Assignment of the Rep Protein Nuclease Domain from the Porcine Circovirus PCV2 ; _BMRB_accession_number 6928 _BMRB_flat_file_name bmr6928.str _Entry_type original _Submission_date 2005-12-21 _Accession_date 2005-12-21 _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 Vega Susana . . 2 Campos-Olivas Ramon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 674 "13C chemical shifts" 498 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-05-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N NMR Assignment of the Rep Protein Nuclease Domain from the Porcine Circovirus PCV2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16636755 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rocha Susana V. . 2 Campos-Olivas Ramon . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 25 _Page_last 25 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PCV2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PCV2 $PCV2_Rep_(2-116) stop_ _System_molecular_weight 13251.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PCV2_Rep_(2-116) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal DNA binding domain of Rep protein from the circovirus PCV2' _Molecular_mass 13251.9 _Mol_thiol_state 'all free' loop_ _Biological_function 'Genome replication specificity determinant' 'Initiation of circovirus replication (nuclease)' 'Termination of replication (ligase)' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; PSKKNGRSGPQPHKRWVFTL NNPSEDERKKIRDLPISLFD YFIVGEEGNEEGRTPHLQGF ANFVKKQTFNKVKWYLGARC HIEKAKGTDQQNKEYCSKEG NLLMECGAPRSQGQR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 PRO 2 3 SER 3 4 LYS 4 5 LYS 5 6 ASN 6 7 GLY 7 8 ARG 8 9 SER 9 10 GLY 10 11 PRO 11 12 GLN 12 13 PRO 13 14 HIS 14 15 LYS 15 16 ARG 16 17 TRP 17 18 VAL 18 19 PHE 19 20 THR 20 21 LEU 21 22 ASN 22 23 ASN 23 24 PRO 24 25 SER 25 26 GLU 26 27 ASP 27 28 GLU 28 29 ARG 29 30 LYS 30 31 LYS 31 32 ILE 32 33 ARG 33 34 ASP 34 35 LEU 35 36 PRO 36 37 ILE 37 38 SER 38 39 LEU 39 40 PHE 40 41 ASP 41 42 TYR 42 43 PHE 43 44 ILE 44 45 VAL 45 46 GLY 46 47 GLU 47 48 GLU 48 49 GLY 49 50 ASN 50 51 GLU 51 52 GLU 52 53 GLY 53 54 ARG 54 55 THR 55 56 PRO 56 57 HIS 57 58 LEU 58 59 GLN 59 60 GLY 60 61 PHE 61 62 ALA 62 63 ASN 63 64 PHE 64 65 VAL 65 66 LYS 66 67 LYS 67 68 GLN 68 69 THR 69 70 PHE 70 71 ASN 71 72 LYS 72 73 VAL 73 74 LYS 74 75 TRP 75 76 TYR 76 77 LEU 77 78 GLY 78 79 ALA 79 80 ARG 80 81 CYS 81 82 HIS 82 83 ILE 83 84 GLU 84 85 LYS 85 86 ALA 86 87 LYS 87 88 GLY 88 89 THR 89 90 ASP 90 91 GLN 91 92 GLN 92 93 ASN 93 94 LYS 94 95 GLU 95 96 TYR 96 97 CYS 97 98 SER 98 99 LYS 99 100 GLU 100 101 GLY 101 102 ASN 102 103 LEU 103 104 LEU 104 105 MET 105 106 GLU 106 107 CYS 107 108 GLY 108 109 ALA 109 110 PRO 110 111 ARG 111 112 SER 112 113 GLN 113 114 GLY 114 115 GLN 115 116 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2HW0 "Nmr Solution Structure Of The Nuclease Domain From The Replicator Initiator Protein From Porcine Circovirus Pcv2" 100.00 115 100.00 100.00 1.96e-79 DBJ BAA88133 "unnamed protein product [Porcine circovirus]" 100.00 246 97.39 99.13 7.06e-76 DBJ BAB69432 "unnamed protein product [Porcine circovirus-2]" 100.00 314 98.26 100.00 4.74e-76 DBJ BAB69437 "unnamed protein product [Porcine circovirus-2]" 100.00 314 99.13 100.00 9.33e-77 DBJ BAB69441 "unnamed protein product [Porcine circovirus-2]" 100.00 314 97.39 100.00 6.42e-76 DBJ BAG12761 "replicase [Porcine circovirus-2]" 100.00 314 97.39 99.13 1.94e-75 EMBL CAA11157 "unnamed protein product [Porcine circovirus-2]" 100.00 314 98.26 100.00 4.74e-76 EMBL CAC41083 "replication-associated protein [Porcine circovirus-2]" 100.00 314 97.39 99.13 2.30e-75 EMBL CAC41084 "replication-associated protein [Porcine circovirus-2]" 100.00 314 98.26 100.00 4.74e-76 EMBL CAC41085 "replication-associated protein [Porcine circovirus-2]" 100.00 314 99.13 100.00 8.19e-77 EMBL CAF25171 "replicase [synthetic construct]" 100.00 314 100.00 100.00 1.90e-77 GB AAC35298 "putative Rep protein (ORF1) [Porcine circovirus-2]" 100.00 314 98.26 100.00 4.74e-76 GB AAC35309 "putative Rep protein (ORF1) [Porcine circovirus-2]" 100.00 314 98.26 100.00 4.74e-76 GB AAC35320 "putative Rep protein (ORF1) [Porcine circovirus-2]" 100.00 314 100.00 100.00 1.90e-77 GB AAC35330 "putative Rep protein (ORF1) [Porcine circovirus-2]" 100.00 314 100.00 100.00 1.90e-77 GB AAC59462 "putative Rep protein [Porcine circovirus-2]" 100.00 314 97.39 100.00 2.65e-75 REF NP_937956 "replicase [Porcine circovirus-2]" 100.00 314 98.26 99.13 4.30e-76 SP Q8BB16 "RecName: Full=Replication-associated protein; AltName: Full=ATP-dependent helicase Rep; AltName: Full=RepP [Porcine circovirus-" 100.00 314 97.39 99.13 7.42e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PCV2_Rep_(2-116) 'Porcine circovirus 2' 46221 Viruses . Circovirus 'Porcine circovirus 2' 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 $PCV2_Rep_(2-116) 'recombinant technology' E.coli . . 'BL21 Rosetta (DE3) plysS' pET pET3a 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 $PCV2_Rep_(2-116) 0.8 M '[U-10% 13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 100 mM . DTT 1 mM . D2O 8 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PCV2_Rep_(2-116) 0.8 M '[U-10% 13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 100 mM . DTT 1 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PCV2_Rep_(2-116) 0.8 M '[U-13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 100 mM . DTT 1 mM . D2O 8 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PCV2_Rep_(2-116) 0.8 M '[U-13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 100 mM . DTT 1 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 5.0.20 _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AMX Avance' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AMX Avance' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H15N_HSQC _Sample_label . save_ save_2D_1H15N_HSQC_long_range_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H15N_HSQC_long_range _Sample_label . save_ save_2D_1H13C_HSQC/HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H13C_HSQC/HMQC _Sample_label . save_ save_2D_HNCOCG_arom_4 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_HNCOCG_arom _Sample_label . save_ save_2D_HNCO_arom_5 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_HNCO_arom _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _Sample_label . save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCACB _Sample_label . save_ save_3D_CBCA_(CO)_NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CBCA_(CO)_NH _Sample_label . save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNHA _Sample_label . save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNHB _Sample_label . save_ save_3D_15N_edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N_edited_NOESY _Sample_label . save_ save_4D_15N,_13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_15N,_13C_NOESY _Sample_label . save_ save_4D_13C,_13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C,_13C_NOESY _Sample_label . save_ save_3D_HCACO_14 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCACO _Sample_label . save_ save_3D_CC_(CO)_NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CC_(CO)_NH _Sample_label . save_ save_HCCH_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label . save_ save_3D_15N_edited_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N_edited_TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 20 mM Sodium phosphate 0.1 M NaCl 1 mM DTT ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.264 0.02 M pH 6.6 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 2D_1H15N_HSQC 2D_1H15N_HSQC_long_range 2D_1H13C_HSQC/HMQC 2D_HNCOCG_arom 2D_HNCO_arom 3D_HNCO 3D_HNCACB 3D_CBCA_(CO)_NH 3D_HNHA 3D_HNHB 3D_15N_edited_NOESY 4D_15N,_13C_NOESY 4D_13C,_13C_NOESY 3D_HCACO 3D_CC_(CO)_NH HCCH_TOCSY 3D_15N_edited_TOCSY stop_ loop_ _Sample_label $sample_1 $sample_4 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PCV2 _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 4 3 LYS C C 176.289 0.1 1 2 4 3 LYS CA C 56.303 0.1 1 3 4 3 LYS CB C 33.219 0.1 1 4 4 3 LYS CG C 24.835 0.1 1 5 4 3 LYS CD C 29.104 0.1 1 6 5 4 LYS H H 8.433 0.05 1 7 5 4 LYS HD2 H 29.047 0.05 1 8 5 4 LYS HD3 H 29.047 0.05 1 9 5 4 LYS C C 175.370 0.1 1 10 5 4 LYS CA C 56.310 0.1 1 11 5 4 LYS CB C 33.172 0.1 1 12 5 4 LYS CG C 24.766 0.1 1 13 5 4 LYS CE C 42.226 0.1 1 14 5 4 LYS N N 123.477 0.1 1 15 6 5 ASN H H 8.103 0.05 1 16 6 5 ASN HA H 4.463 0.05 1 17 6 5 ASN HB2 H 2.730 0.05 1 18 6 5 ASN HB3 H 2.730 0.05 1 19 6 5 ASN C C 178.695 0.1 1 20 6 5 ASN CA C 54.909 0.1 1 21 6 5 ASN CB C 41.044 0.1 1 22 6 5 ASN N N 125.716 0.1 1 23 7 6 GLY H H 8.398 0.05 1 24 7 6 GLY HA2 H 3.964 0.05 2 25 7 6 GLY HA3 H 3.893 0.05 2 26 7 6 GLY C C 174.726 0.1 1 27 7 6 GLY CA C 45.638 0.1 1 28 7 6 GLY N N 114.061 0.1 1 29 9 8 SER HA H 4.491 0.05 1 30 9 8 SER HB2 H 3.856 0.05 1 31 9 8 SER HB3 H 3.856 0.05 1 32 9 8 SER C C 174.516 0.1 1 33 9 8 SER CA C 58.375 0.1 1 34 9 8 SER CB C 63.961 0.1 1 35 10 9 GLY H H 8.269 0.05 1 36 10 9 GLY HA2 H 4.121 0.05 1 37 10 9 GLY HA3 H 4.121 0.05 1 38 10 9 GLY C C 171.884 0.1 1 39 10 9 GLY CA C 44.792 0.1 1 40 10 9 GLY N N 110.680 0.1 1 41 11 10 PRO HA H 4.552 0.05 1 42 11 10 PRO HB2 H 2.451 0.05 2 43 11 10 PRO HB3 H 2.043 0.05 2 44 11 10 PRO HG2 H 2.067 0.05 2 45 11 10 PRO HG3 H 2.067 0.05 2 46 11 10 PRO HD2 H 3.612 0.05 2 47 11 10 PRO HD3 H 3.612 0.05 2 48 11 10 PRO C C 177.030 0.1 1 49 11 10 PRO CA C 63.358 0.1 1 50 11 10 PRO CB C 32.644 0.1 1 51 11 10 PRO CG C 27.429 0.1 1 52 11 10 PRO CD C 49.982 0.1 1 53 12 11 GLN H H 8.723 0.05 1 54 12 11 GLN HA H 4.587 0.05 1 55 12 11 GLN HB2 H 2.109 0.05 2 56 12 11 GLN HB3 H 1.953 0.05 2 57 12 11 GLN HG2 H 2.427 0.05 2 58 12 11 GLN HG3 H 2.427 0.05 2 59 12 11 GLN HE21 H 7.514 0.05 2 60 12 11 GLN HE22 H 6.937 0.05 2 61 12 11 GLN C C 173.643 0.1 1 62 12 11 GLN CA C 53.766 0.1 1 63 12 11 GLN CB C 29.265 0.1 1 64 12 11 GLN CG C 33.608 0.1 1 65 12 11 GLN CD C 180.598 0.1 1 66 12 11 GLN N N 122.700 0.1 1 67 12 11 GLN NE2 N 113.671 0.1 1 68 13 12 PRO HA H 4.651 0.05 1 69 13 12 PRO HB2 H 1.894 0.05 2 70 13 12 PRO HB3 H 1.636 0.05 2 71 13 12 PRO HG2 H 1.959 0.05 2 72 13 12 PRO HG3 H 1.884 0.05 2 73 13 12 PRO HD2 H 3.761 0.05 2 74 13 12 PRO HD3 H 3.643 0.05 2 75 13 12 PRO C C 175.003 0.1 1 76 13 12 PRO CA C 62.596 0.1 1 77 13 12 PRO CB C 32.224 0.1 1 78 13 12 PRO CG C 27.261 0.1 1 79 13 12 PRO CD C 50.408 0.1 1 80 14 13 HIS H H 9.120 0.05 1 81 14 13 HIS HA H 5.031 0.05 1 82 14 13 HIS HB2 H 2.986 0.05 2 83 14 13 HIS HB3 H 2.546 0.05 2 84 14 13 HIS HD2 H 6.699 0.05 1 85 14 13 HIS HE1 H 7.910 0.05 1 86 14 13 HIS C C 176.262 0.1 1 87 14 13 HIS CA C 56.284 0.1 1 88 14 13 HIS CB C 34.528 0.1 1 89 14 13 HIS CD2 C 120.894 0.1 1 90 14 13 HIS CE1 C 138.583 0.1 1 91 14 13 HIS N N 116.892 0.1 1 92 14 13 HIS ND1 N 218.835 0.1 1 93 14 13 HIS NE2 N 179.988 0.1 1 94 15 14 LYS HA H 4.563 0.05 1 95 15 14 LYS HB2 H 2.294 0.05 2 96 15 14 LYS HB3 H 1.774 0.05 2 97 15 14 LYS HG2 H 1.966 0.05 2 98 15 14 LYS HG3 H 1.379 0.05 2 99 15 14 LYS HD2 H 1.763 0.05 2 100 15 14 LYS HD3 H 1.763 0.05 2 101 15 14 LYS HE2 H 3.204 0.05 2 102 15 14 LYS HE3 H 3.152 0.05 2 103 15 14 LYS C C 175.841 0.1 1 104 15 14 LYS CA C 60.411 0.1 1 105 15 14 LYS CB C 36.208 0.1 1 106 15 14 LYS CG C 26.475 0.1 1 107 15 14 LYS CD C 30.130 0.1 1 108 15 14 LYS CE C 41.799 0.1 1 109 16 15 ARG H H 7.584 0.05 1 110 16 15 ARG HA H 5.828 0.05 1 111 16 15 ARG HB2 H 1.999 0.05 2 112 16 15 ARG HB3 H 1.714 0.05 2 113 16 15 ARG HG2 H 1.613 0.05 1 114 16 15 ARG HG3 H 1.613 0.05 1 115 16 15 ARG HD2 H 3.560 0.05 2 116 16 15 ARG HD3 H 3.470 0.05 2 117 16 15 ARG C C 175.465 0.1 1 118 16 15 ARG CA C 55.597 0.1 1 119 16 15 ARG CB C 33.241 0.1 1 120 16 15 ARG CG C 29.061 0.1 1 121 16 15 ARG CD C 44.096 0.1 1 122 16 15 ARG N N 115.927 0.1 1 123 17 16 TRP H H 9.462 0.05 1 124 17 16 TRP HA H 5.302 0.05 1 125 17 16 TRP HB2 H 3.496 0.05 2 126 17 16 TRP HB3 H 2.902 0.05 2 127 17 16 TRP HD1 H 7.261 0.05 1 128 17 16 TRP HE1 H 9.497 0.05 1 129 17 16 TRP HE3 H 7.458 0.05 1 130 17 16 TRP HZ2 H 7.852 0.05 3 131 17 16 TRP HZ3 H 7.154 0.05 3 132 17 16 TRP HH2 H 7.502 0.05 1 133 17 16 TRP C C 174.808 0.1 1 134 17 16 TRP CA C 56.534 0.1 1 135 17 16 TRP CB C 33.743 0.1 1 136 17 16 TRP CD1 C 126.033 0.1 1 137 17 16 TRP CE2 C 138.662 0.1 1 138 17 16 TRP CE3 C 120.522 0.1 1 139 17 16 TRP CZ2 C 115.132 0.1 3 140 17 16 TRP CZ3 C 121.596 0.1 3 141 17 16 TRP CH2 C 124.152 0.1 1 142 17 16 TRP N N 124.601 0.1 1 143 17 16 TRP NE1 N 129.111 0.1 1 144 18 17 VAL H H 9.645 0.05 1 145 18 17 VAL HA H 5.399 0.05 1 146 18 17 VAL HB H 2.448 0.05 1 147 18 17 VAL HG1 H 1.284 0.05 2 148 18 17 VAL HG2 H 1.056 0.05 2 149 18 17 VAL C C 174.974 0.1 1 150 18 17 VAL CA C 59.999 0.1 1 151 18 17 VAL CB C 35.291 0.1 1 152 18 17 VAL CG1 C 23.909 0.1 2 153 18 17 VAL CG2 C 20.198 0.1 2 154 18 17 VAL N N 116.062 0.1 1 155 19 18 PHE H H 8.300 0.05 1 156 19 18 PHE HA H 6.222 0.05 1 157 19 18 PHE HB2 H 2.980 0.05 2 158 19 18 PHE HB3 H 2.783 0.05 2 159 19 18 PHE HD1 H 6.757 0.05 3 160 19 18 PHE HE1 H 6.906 0.05 3 161 19 18 PHE HZ H 6.963 0.05 1 162 19 18 PHE C C 172.832 0.1 1 163 19 18 PHE CA C 55.519 0.1 1 164 19 18 PHE CB C 44.269 0.1 1 165 19 18 PHE CD1 C 132.745 0.1 3 166 19 18 PHE CE1 C 130.194 0.1 3 167 19 18 PHE CZ C 129.273 0.1 1 168 19 18 PHE N N 115.878 0.1 1 169 20 19 THR H H 8.856 0.05 1 170 20 19 THR HA H 5.199 0.05 1 171 20 19 THR HB H 4.164 0.05 1 172 20 19 THR HG2 H 1.321 0.05 1 173 20 19 THR C C 173.804 0.1 1 174 20 19 THR CA C 59.604 0.1 1 175 20 19 THR CB C 73.100 0.1 1 176 20 19 THR CG2 C 22.362 0.1 1 177 20 19 THR N N 111.037 0.1 1 178 21 20 LEU H H 8.129 0.05 1 179 21 20 LEU HA H 4.849 0.05 1 180 21 20 LEU HB2 H 1.790 0.05 2 181 21 20 LEU HB3 H 1.644 0.05 2 182 21 20 LEU HG H 1.157 0.05 1 183 21 20 LEU HD1 H 0.887 0.05 2 184 21 20 LEU HD2 H 0.848 0.05 2 185 21 20 LEU C C 175.013 0.1 1 186 21 20 LEU CA C 54.225 0.1 1 187 21 20 LEU CB C 44.982 0.1 1 188 21 20 LEU CG C 28.375 0.1 1 189 21 20 LEU CD1 C 23.126 0.1 2 190 21 20 LEU CD2 C 25.945 0.1 2 191 21 20 LEU N N 122.793 0.1 1 192 22 21 ASN H H 9.024 0.05 1 193 22 21 ASN HA H 4.828 0.05 1 194 22 21 ASN HB2 H 2.775 0.05 2 195 22 21 ASN HB3 H 2.731 0.05 2 196 22 21 ASN HD21 H 7.708 0.05 2 197 22 21 ASN HD22 H 6.882 0.05 2 198 22 21 ASN C C 174.505 0.1 1 199 22 21 ASN CA C 53.701 0.1 1 200 22 21 ASN CB C 39.638 0.1 1 201 22 21 ASN CG C 175.563 0.1 1 202 22 21 ASN N N 128.051 0.1 1 203 22 21 ASN ND2 N 112.332 0.1 1 204 23 22 ASN H H 9.327 0.05 1 205 23 22 ASN HA H 4.397 0.05 1 206 23 22 ASN HB2 H 3.164 0.05 2 207 23 22 ASN HB3 H 2.532 0.05 2 208 23 22 ASN HD21 H 7.711 0.05 2 209 23 22 ASN HD22 H 6.907 0.05 2 210 23 22 ASN CA C 53.787 0.1 1 211 23 22 ASN CB C 37.664 0.1 1 212 23 22 ASN CG C 177.991 0.1 1 213 23 22 ASN N N 118.975 0.1 1 214 23 22 ASN ND2 N 112.057 0.1 1 215 24 23 PRO HA H 4.320 0.05 1 216 24 23 PRO HB2 H 1.836 0.05 2 217 24 23 PRO HB3 H 1.736 0.05 2 218 24 23 PRO HG2 H 1.630 0.05 1 219 24 23 PRO HG3 H 1.630 0.05 1 220 24 23 PRO HD2 H 3.554 0.05 1 221 24 23 PRO HD3 H 3.554 0.05 1 222 24 23 PRO C C 177.129 0.1 1 223 24 23 PRO CA C 62.058 0.1 1 224 24 23 PRO CB C 32.076 0.1 1 225 24 23 PRO CD C 50.509 0.1 1 226 25 24 SER H H 9.702 0.05 1 227 25 24 SER HA H 4.673 0.05 1 228 25 24 SER HB2 H 4.404 0.05 2 229 25 24 SER HB3 H 4.010 0.05 2 230 25 24 SER C C 175.778 0.1 1 231 25 24 SER CA C 56.270 0.1 1 232 25 24 SER CB C 65.854 0.1 1 233 25 24 SER N N 120.102 0.1 1 234 26 25 GLU H H 9.108 0.05 1 235 26 25 GLU HA H 4.120 0.05 1 236 26 25 GLU HB2 H 2.035 0.05 1 237 26 25 GLU HB3 H 2.035 0.05 1 238 26 25 GLU HG2 H 2.330 0.05 1 239 26 25 GLU HG3 H 2.330 0.05 1 240 26 25 GLU C C 179.211 0.1 1 241 26 25 GLU CA C 59.792 0.1 1 242 26 25 GLU CB C 28.909 0.1 1 243 26 25 GLU CG C 35.865 0.1 1 244 26 25 GLU N N 121.443 0.1 1 245 27 26 ASP H H 8.395 0.05 1 246 27 26 ASP HA H 4.357 0.05 1 247 27 26 ASP HB2 H 2.547 0.05 2 248 27 26 ASP HB3 H 2.498 0.05 2 249 27 26 ASP C C 179.081 0.1 1 250 27 26 ASP CA C 57.425 0.1 1 251 27 26 ASP CB C 40.589 0.1 1 252 27 26 ASP N N 118.512 0.1 1 253 28 27 GLU H H 7.802 0.05 1 254 28 27 GLU HA H 3.798 0.05 1 255 28 27 GLU HB2 H 2.340 0.05 2 256 28 27 GLU HB3 H 1.817 0.05 2 257 28 27 GLU HG2 H 2.364 0.05 1 258 28 27 GLU HG3 H 2.364 0.05 1 259 28 27 GLU C C 179.630 0.1 1 260 28 27 GLU CA C 59.116 0.1 1 261 28 27 GLU CB C 29.645 0.1 1 262 28 27 GLU CG C 37.649 0.1 1 263 28 27 GLU N N 121.298 0.1 1 264 29 28 ARG H H 8.048 0.05 1 265 29 28 ARG HA H 3.701 0.05 1 266 29 28 ARG HB2 H 1.802 0.05 1 267 29 28 ARG HB3 H 1.802 0.05 1 268 29 28 ARG HG2 H 0.836 0.05 1 269 29 28 ARG HG3 H 0.836 0.05 1 270 29 28 ARG HD2 H 3.121 0.05 1 271 29 28 ARG HD3 H 3.121 0.05 1 272 29 28 ARG HE H 8.674 0.05 1 273 29 28 ARG C C 177.714 0.1 1 274 29 28 ARG CA C 60.330 0.1 1 275 29 28 ARG CB C 30.895 0.1 1 276 29 28 ARG CG C 26.053 0.1 1 277 29 28 ARG CD C 43.136 0.1 1 278 29 28 ARG CZ C 160.326 0.1 1 279 29 28 ARG N N 117.818 0.1 1 280 29 28 ARG NE N 85.560 0.1 1 281 30 29 LYS H H 8.139 0.05 1 282 30 29 LYS HA H 3.731 0.05 1 283 30 29 LYS HB2 H 1.842 0.05 2 284 30 29 LYS HB3 H 1.743 0.05 2 285 30 29 LYS HG2 H 1.394 0.05 1 286 30 29 LYS HG3 H 1.394 0.05 1 287 30 29 LYS HD2 H 1.659 0.05 1 288 30 29 LYS HD3 H 1.659 0.05 1 289 30 29 LYS HE2 H 2.954 0.05 1 290 30 29 LYS HE3 H 2.954 0.05 1 291 30 29 LYS C C 176.785 0.1 1 292 30 29 LYS CA C 59.679 0.1 1 293 30 29 LYS CB C 32.518 0.1 1 294 30 29 LYS CG C 25.315 0.1 1 295 30 29 LYS CD C 29.290 0.1 1 296 30 29 LYS CE C 41.906 0.1 1 297 30 29 LYS N N 119.139 0.1 1 298 31 30 LYS H H 7.514 0.05 1 299 31 30 LYS HA H 3.826 0.05 1 300 31 30 LYS HB2 H 1.845 0.05 2 301 31 30 LYS HB3 H 1.776 0.05 2 302 31 30 LYS HG2 H 1.313 0.05 2 303 31 30 LYS HG3 H 1.157 0.05 2 304 31 30 LYS HD2 H 1.551 0.05 1 305 31 30 LYS HD3 H 1.551 0.05 1 306 31 30 LYS HE2 H 2.699 0.05 1 307 31 30 LYS HE3 H 2.699 0.05 1 308 31 30 LYS C C 178.680 0.1 1 309 31 30 LYS CA C 59.176 0.1 1 310 31 30 LYS CB C 32.621 0.1 1 311 31 30 LYS CG C 24.277 0.1 1 312 31 30 LYS CD C 29.107 0.1 1 313 31 30 LYS CE C 41.691 0.1 1 314 31 30 LYS N N 117.302 0.1 1 315 32 31 ILE H H 6.833 0.05 1 316 32 31 ILE HA H 3.618 0.05 1 317 32 31 ILE HB H 1.811 0.05 1 318 32 31 ILE HG12 H 1.718 0.05 9 319 32 31 ILE HG13 H 1.057 0.05 9 320 32 31 ILE HG2 H 1.014 0.05 1 321 32 31 ILE HD1 H 0.813 0.05 1 322 32 31 ILE C C 176.587 0.1 1 323 32 31 ILE CA C 64.027 0.1 1 324 32 31 ILE CB C 38.354 0.1 1 325 32 31 ILE CG1 C 30.742 0.1 1 326 32 31 ILE CG2 C 18.686 0.1 1 327 32 31 ILE CD1 C 13.415 0.1 1 328 32 31 ILE N N 116.675 0.1 1 329 33 32 ARG H H 8.090 0.05 1 330 33 32 ARG HA H 4.147 0.05 1 331 33 32 ARG HB2 H 1.836 0.05 1 332 33 32 ARG HB3 H 1.836 0.05 1 333 33 32 ARG HG2 H 1.763 0.05 2 334 33 32 ARG HG3 H 1.624 0.05 2 335 33 32 ARG HD2 H 3.248 0.05 2 336 33 32 ARG HD3 H 3.194 0.05 2 337 33 32 ARG C C 177.587 0.1 1 338 33 32 ARG CA C 58.822 0.1 1 339 33 32 ARG CB C 30.375 0.1 1 340 33 32 ARG CG C 27.971 0.1 1 341 33 32 ARG CD C 43.704 0.1 1 342 33 32 ARG N N 116.932 0.1 1 343 34 33 ASP H H 7.793 0.05 1 344 34 33 ASP HA H 4.615 0.05 1 345 34 33 ASP HB2 H 2.760 0.05 2 346 34 33 ASP HB3 H 2.707 0.05 2 347 34 33 ASP C C 176.594 0.1 1 348 34 33 ASP CA C 54.182 0.1 1 349 34 33 ASP CB C 40.993 0.1 1 350 34 33 ASP N N 116.216 0.1 1 351 35 34 LEU H H 7.411 0.05 1 352 35 34 LEU HA H 4.212 0.05 1 353 35 34 LEU HB2 H 1.678 0.05 2 354 35 34 LEU HB3 H 0.910 0.05 2 355 35 34 LEU HG H 2.197 0.05 1 356 35 34 LEU HD1 H 0.721 0.05 2 357 35 34 LEU HD2 H 0.824 0.05 2 358 35 34 LEU C C 174.289 0.1 1 359 35 34 LEU CA C 54.212 0.1 1 360 35 34 LEU CB C 42.119 0.1 1 361 35 34 LEU CG C 26.478 0.1 1 362 35 34 LEU CD1 C 27.481 0.1 2 363 35 34 LEU CD2 C 23.701 0.1 2 364 35 34 LEU N N 125.191 0.1 1 365 36 35 PRO HA H 4.404 0.05 1 366 36 35 PRO HB2 H 2.176 0.05 2 367 36 35 PRO HB3 H 1.846 0.05 2 368 36 35 PRO HG2 H 2.014 0.05 2 369 36 35 PRO HG3 H 1.954 0.05 2 370 36 35 PRO HD2 H 3.880 0.05 2 371 36 35 PRO HD3 H 3.332 0.05 2 372 36 35 PRO C C 178.143 0.1 1 373 36 35 PRO CA C 62.410 0.1 1 374 36 35 PRO CB C 31.676 0.1 1 375 36 35 PRO CG C 27.443 0.1 1 376 36 35 PRO CD C 50.397 0.1 1 377 37 36 ILE H H 8.126 0.05 1 378 37 36 ILE HA H 4.079 0.05 1 379 37 36 ILE HB H 2.077 0.05 1 380 37 36 ILE HG12 H 1.499 0.05 9 381 37 36 ILE HG13 H 1.334 0.05 9 382 37 36 ILE HG2 H 1.117 0.05 1 383 37 36 ILE HD1 H 0.974 0.05 1 384 37 36 ILE C C 178.304 0.1 1 385 37 36 ILE CA C 64.479 0.1 1 386 37 36 ILE CB C 38.020 0.1 1 387 37 36 ILE CG1 C 26.782 0.1 1 388 37 36 ILE CG2 C 18.134 0.1 1 389 37 36 ILE CD1 C 14.305 0.1 1 390 37 36 ILE N N 119.494 0.1 1 391 38 37 SER H H 7.812 0.05 1 392 38 37 SER HA H 4.167 0.05 1 393 38 37 SER HB2 H 3.912 0.05 2 394 38 37 SER HB3 H 3.777 0.05 2 395 38 37 SER C C 175.547 0.1 1 396 38 37 SER CA C 58.970 0.1 1 397 38 37 SER CB C 62.659 0.1 1 398 38 37 SER N N 113.238 0.1 1 399 39 38 LEU H H 7.185 0.05 1 400 39 38 LEU HA H 3.789 0.05 1 401 39 38 LEU HB2 H 0.354 0.05 2 402 39 38 LEU HB3 H 0.172 0.05 2 403 39 38 LEU HG H 1.164 0.05 1 404 39 38 LEU HD1 H 0.119 0.05 2 405 39 38 LEU HD2 H 0.348 0.05 2 406 39 38 LEU C C 178.483 0.1 1 407 39 38 LEU CA C 56.297 0.1 1 408 39 38 LEU CB C 42.642 0.1 1 409 39 38 LEU CG C 26.682 0.1 1 410 39 38 LEU CD1 C 25.369 0.1 2 411 39 38 LEU CD2 C 22.814 0.1 2 412 39 38 LEU N N 120.303 0.1 1 413 40 39 PHE H H 7.439 0.05 1 414 40 39 PHE HA H 4.815 0.05 1 415 40 39 PHE HB2 H 2.724 0.05 2 416 40 39 PHE HB3 H 2.330 0.05 2 417 40 39 PHE HD1 H 6.345 0.05 3 418 40 39 PHE HE1 H 5.890 0.05 3 419 40 39 PHE HZ H 5.913 0.05 1 420 40 39 PHE C C 175.976 0.1 1 421 40 39 PHE CA C 57.827 0.1 1 422 40 39 PHE CB C 41.506 0.1 1 423 40 39 PHE CD1 C 131.106 0.1 3 424 40 39 PHE CE1 C 131.628 0.1 3 425 40 39 PHE CZ C 128.068 0.1 1 426 40 39 PHE N N 115.138 0.1 1 427 41 40 ASP H H 9.196 0.05 1 428 41 40 ASP HA H 4.888 0.05 1 429 41 40 ASP HB2 H 2.593 0.05 2 430 41 40 ASP HB3 H 2.206 0.05 2 431 41 40 ASP C C 177.315 0.1 1 432 41 40 ASP CA C 56.934 0.1 1 433 41 40 ASP CB C 41.331 0.1 1 434 41 40 ASP N N 125.018 0.1 1 435 42 41 TYR H H 8.270 0.05 1 436 42 41 TYR HA H 5.115 0.05 1 437 42 41 TYR HB2 H 3.805 0.05 2 438 42 41 TYR HB3 H 2.522 0.05 2 439 42 41 TYR HD1 H 7.192 0.05 3 440 42 41 TYR HE1 H 6.610 0.05 3 441 42 41 TYR C C 171.807 0.1 1 442 42 41 TYR CA C 58.079 0.1 1 443 42 41 TYR CB C 41.069 0.1 1 444 42 41 TYR CD1 C 132.117 0.1 3 445 42 41 TYR CE1 C 117.266 0.1 3 446 42 41 TYR N N 117.734 0.1 1 447 43 42 PHE H H 7.874 0.05 1 448 43 42 PHE HA H 4.722 0.05 1 449 43 42 PHE HB2 H 2.410 0.05 2 450 43 42 PHE HB3 H 1.633 0.05 2 451 43 42 PHE HD1 H 6.388 0.05 3 452 43 42 PHE HE1 H 6.782 0.05 3 453 43 42 PHE HZ H 6.664 0.05 1 454 43 42 PHE C C 171.445 0.1 1 455 43 42 PHE CA C 55.524 0.1 1 456 43 42 PHE CB C 43.389 0.1 1 457 43 42 PHE CD1 C 131.142 0.1 3 458 43 42 PHE CE1 C 129.607 0.1 3 459 43 42 PHE CZ C 128.453 0.1 1 460 43 42 PHE N N 130.297 0.1 1 461 44 43 ILE H H 8.107 0.05 1 462 44 43 ILE HA H 4.681 0.05 1 463 44 43 ILE HB H 1.889 0.05 1 464 44 43 ILE HG12 H 1.471 0.05 9 465 44 43 ILE HG13 H 0.725 0.05 9 466 44 43 ILE HG2 H 0.978 0.05 1 467 44 43 ILE HD1 H 0.937 0.05 1 468 44 43 ILE C C 171.311 0.1 1 469 44 43 ILE CA C 59.171 0.1 1 470 44 43 ILE CB C 39.698 0.1 1 471 44 43 ILE CG1 C 29.751 0.1 1 472 44 43 ILE CG2 C 16.212 0.1 1 473 44 43 ILE CD1 C 14.969 0.1 1 474 44 43 ILE N N 122.762 0.1 1 475 45 44 VAL H H 8.171 0.05 1 476 45 44 VAL HA H 4.506 0.05 1 477 45 44 VAL HB H 1.759 0.05 1 478 45 44 VAL HG1 H 0.887 0.05 2 479 45 44 VAL HG2 H 0.516 0.05 2 480 45 44 VAL C C 174.133 0.1 1 481 45 44 VAL CA C 60.142 0.1 1 482 45 44 VAL CB C 34.694 0.1 1 483 45 44 VAL CG1 C 22.914 0.1 2 484 45 44 VAL CG2 C 23.164 0.1 2 485 45 44 VAL N N 122.086 0.1 1 486 46 45 GLY H H 9.334 0.05 1 487 46 45 GLY HA2 H 4.737 0.05 2 488 46 45 GLY HA3 H 3.911 0.05 2 489 46 45 GLY C C 171.680 0.1 1 490 46 45 GLY CA C 44.033 0.1 1 491 46 45 GLY N N 116.367 0.1 1 492 47 46 GLU H H 8.675 0.05 1 493 47 46 GLU HA H 4.842 0.05 1 494 47 46 GLU HB2 H 1.939 0.05 2 495 47 46 GLU HB3 H 1.895 0.05 2 496 47 46 GLU HG2 H 1.997 0.05 1 497 47 46 GLU HG3 H 1.997 0.05 1 498 47 46 GLU C C 175.500 0.1 1 499 47 46 GLU CA C 55.855 0.1 1 500 47 46 GLU CB C 31.146 0.1 1 501 47 46 GLU CG C 36.554 0.1 1 502 47 46 GLU N N 122.252 0.1 1 503 48 47 GLU H H 8.816 0.05 1 504 48 47 GLU HA H 4.639 0.05 1 505 48 47 GLU HB2 H 1.719 0.05 2 506 48 47 GLU HB3 H 1.062 0.05 2 507 48 47 GLU HG2 H 1.934 0.05 1 508 48 47 GLU HG3 H 1.934 0.05 1 509 48 47 GLU C C 176.324 0.1 1 510 48 47 GLU CA C 54.730 0.1 1 511 48 47 GLU CB C 32.924 0.1 1 512 48 47 GLU CG C 36.455 0.1 1 513 48 47 GLU N N 126.192 0.1 1 514 49 48 GLY H H 8.971 0.05 1 515 49 48 GLY HA2 H 4.035 0.05 2 516 49 48 GLY HA3 H 3.674 0.05 2 517 49 48 GLY C C 173.508 0.1 1 518 49 48 GLY CA C 46.422 0.1 1 519 49 48 GLY N N 108.875 0.1 1 520 50 49 ASN H H 8.132 0.05 1 521 50 49 ASN HA H 4.667 0.05 1 522 50 49 ASN HB2 H 2.725 0.05 2 523 50 49 ASN HB3 H 2.575 0.05 2 524 50 49 ASN HD21 H 7.562 0.05 2 525 50 49 ASN HD22 H 7.073 0.05 2 526 50 49 ASN C C 175.433 0.1 1 527 50 49 ASN CA C 53.315 0.1 1 528 50 49 ASN CB C 38.634 0.1 1 529 50 49 ASN CG C 177.295 0.1 1 530 50 49 ASN N N 116.586 0.1 1 531 50 49 ASN ND2 N 112.799 0.1 1 532 51 50 GLU H H 8.159 0.05 1 533 51 50 GLU HA H 4.306 0.05 1 534 51 50 GLU HB2 H 1.913 0.05 2 535 51 50 GLU HB3 H 1.834 0.05 2 536 51 50 GLU HG2 H 2.200 0.05 1 537 51 50 GLU HG3 H 2.200 0.05 1 538 51 50 GLU C C 175.884 0.1 1 539 51 50 GLU CA C 56.281 0.1 1 540 51 50 GLU CB C 31.257 0.1 1 541 51 50 GLU CG C 36.267 0.1 1 542 51 50 GLU N N 119.583 0.1 1 543 52 51 GLU H H 8.584 0.05 1 544 52 51 GLU HA H 4.085 0.05 1 545 52 51 GLU HB2 H 1.971 0.05 1 546 52 51 GLU HB3 H 1.971 0.05 1 547 52 51 GLU HG2 H 2.255 0.05 1 548 52 51 GLU HG3 H 2.255 0.05 1 549 52 51 GLU C C 177.329 0.1 1 550 52 51 GLU CA C 57.798 0.1 1 551 52 51 GLU CB C 29.389 0.1 1 552 52 51 GLU CG C 36.139 0.1 1 553 52 51 GLU N N 121.265 0.1 1 554 53 52 GLY H H 8.733 0.05 1 555 53 52 GLY HA2 H 4.159 0.05 2 556 53 52 GLY HA3 H 3.734 0.05 2 557 53 52 GLY C C 174.309 0.1 1 558 53 52 GLY CA C 45.444 0.1 1 559 53 52 GLY N N 111.799 0.1 1 560 54 53 ARG H H 7.821 0.05 1 561 54 53 ARG HA H 4.606 0.05 1 562 54 53 ARG HB2 H 1.902 0.05 2 563 54 53 ARG HB3 H 1.770 0.05 2 564 54 53 ARG HG2 H 1.582 0.05 1 565 54 53 ARG HG3 H 1.582 0.05 1 566 54 53 ARG HD2 H 3.141 0.05 1 567 54 53 ARG HD3 H 3.141 0.05 1 568 54 53 ARG C C 175.343 0.1 1 569 54 53 ARG CA C 54.813 0.1 1 570 54 53 ARG CB C 31.985 0.1 1 571 54 53 ARG CG C 27.291 0.1 1 572 54 53 ARG CD C 43.320 0.1 1 573 54 53 ARG N N 119.747 0.1 1 574 55 54 THR H H 8.484 0.05 1 575 55 54 THR HA H 4.677 0.05 1 576 55 54 THR HB H 4.054 0.05 1 577 55 54 THR HG2 H 1.294 0.05 1 578 55 54 THR CA C 60.096 0.1 1 579 55 54 THR CB C 70.396 0.1 1 580 55 54 THR CG2 C 21.309 0.1 1 581 55 54 THR N N 118.116 0.1 1 582 56 55 PRO HA H 4.984 0.05 1 583 56 55 PRO HB2 H 2.264 0.05 2 584 56 55 PRO HB3 H 1.892 0.05 2 585 56 55 PRO HG2 H 2.081 0.05 2 586 56 55 PRO HG3 H 1.958 0.05 2 587 56 55 PRO HD2 H 4.060 0.05 2 588 56 55 PRO HD3 H 3.769 0.05 2 589 56 55 PRO C C 176.712 0.1 1 590 56 55 PRO CA C 63.007 0.1 1 591 56 55 PRO CB C 33.245 0.1 1 592 56 55 PRO CG C 28.013 0.1 1 593 56 55 PRO CD C 51.698 0.1 1 594 57 56 HIS H H 8.738 0.05 1 595 57 56 HIS HA H 5.319 0.05 1 596 57 56 HIS HB2 H 3.341 0.05 2 597 57 56 HIS HB3 H 3.018 0.05 2 598 57 56 HIS HD2 H 6.840 0.05 1 599 57 56 HIS HE1 H 8.200 0.05 1 600 57 56 HIS C C 173.198 0.1 1 601 57 56 HIS CA C 55.478 0.1 1 602 57 56 HIS CB C 33.147 0.1 1 603 57 56 HIS CD2 C 120.851 0.1 1 604 57 56 HIS CE1 C 137.850 0.1 1 605 57 56 HIS N N 116.513 0.1 1 606 57 56 HIS ND1 N 194.869 0.1 1 607 57 56 HIS NE2 N 183.233 0.1 1 608 58 57 LEU H H 8.948 0.05 1 609 58 57 LEU HA H 5.248 0.05 1 610 58 57 LEU HB2 H 1.756 0.05 2 611 58 57 LEU HB3 H 1.194 0.05 2 612 58 57 LEU HG H 1.652 0.05 1 613 58 57 LEU HD1 H 0.831 0.05 2 614 58 57 LEU HD2 H 0.801 0.05 2 615 58 57 LEU C C 175.919 0.1 1 616 58 57 LEU CA C 53.018 0.1 1 617 58 57 LEU CB C 42.771 0.1 1 618 58 57 LEU CG C 27.094 0.1 1 619 58 57 LEU CD1 C 26.336 0.1 2 620 58 57 LEU CD2 C 23.157 0.1 2 621 58 57 LEU N N 118.312 0.1 1 622 59 58 GLN H H 8.915 0.05 1 623 59 58 GLN HA H 4.660 0.05 1 624 59 58 GLN HB2 H 2.048 0.05 2 625 59 58 GLN HB3 H 1.760 0.05 2 626 59 58 GLN HG2 H 2.444 0.05 2 627 59 58 GLN HG3 H 1.990 0.05 2 628 59 58 GLN HE21 H 7.937 0.05 2 629 59 58 GLN HE22 H 6.981 0.05 2 630 59 58 GLN C C 173.858 0.1 1 631 59 58 GLN CA C 54.137 0.1 1 632 59 58 GLN CB C 31.809 0.1 1 633 59 58 GLN CG C 34.130 0.1 1 634 59 58 GLN CD C 179.544 0.1 1 635 59 58 GLN N N 124.178 0.1 1 636 59 58 GLN NE2 N 115.811 0.1 1 637 60 59 GLY H H 8.682 0.05 1 638 60 59 GLY HA2 H 5.124 0.05 2 639 60 59 GLY HA3 H 2.536 0.05 2 640 60 59 GLY C C 172.637 0.1 1 641 60 59 GLY CA C 45.536 0.1 1 642 60 59 GLY N N 113.432 0.1 1 643 61 60 PHE H H 8.788 0.05 1 644 61 60 PHE HA H 5.322 0.05 1 645 61 60 PHE HB2 H 3.036 0.05 2 646 61 60 PHE HB3 H 2.657 0.05 2 647 61 60 PHE HD1 H 7.104 0.05 3 648 61 60 PHE HE1 H 7.148 0.05 3 649 61 60 PHE HZ H 7.209 0.05 1 650 61 60 PHE C C 170.799 0.1 1 651 61 60 PHE CA C 56.966 0.1 1 652 61 60 PHE CB C 42.557 0.1 1 653 61 60 PHE CD1 C 132.140 0.1 3 654 61 60 PHE CZ C 130.917 0.1 1 655 61 60 PHE N N 120.779 0.1 1 656 62 61 ALA H H 9.124 0.05 1 657 62 61 ALA HA H 4.459 0.05 1 658 62 61 ALA HB H 1.060 0.05 1 659 62 61 ALA C C 172.743 0.1 1 660 62 61 ALA CA C 50.529 0.1 1 661 62 61 ALA CB C 23.497 0.1 1 662 62 61 ALA N N 128.488 0.1 1 663 63 62 ASN H H 8.868 0.05 1 664 63 62 ASN HA H 5.199 0.05 1 665 63 62 ASN HB2 H 3.432 0.05 2 666 63 62 ASN HB3 H 2.656 0.05 2 667 63 62 ASN HD21 H 5.481 0.05 2 668 63 62 ASN HD22 H 6.895 0.05 2 669 63 62 ASN C C 177.169 0.1 1 670 63 62 ASN CA C 51.268 0.1 1 671 63 62 ASN CB C 38.567 0.1 1 672 63 62 ASN N N 120.375 0.1 1 673 63 62 ASN ND2 N 110.035 0.1 1 674 64 63 PHE H H 9.456 0.05 1 675 64 63 PHE HA H 4.618 0.05 1 676 64 63 PHE HB2 H 3.747 0.05 2 677 64 63 PHE HB3 H 3.463 0.05 2 678 64 63 PHE HD1 H 7.479 0.05 3 679 64 63 PHE HE1 H 6.823 0.05 3 680 64 63 PHE HZ H 7.525 0.05 1 681 64 63 PHE C C 174.904 0.1 1 682 64 63 PHE CA C 59.699 0.1 1 683 64 63 PHE CB C 41.296 0.1 1 684 64 63 PHE CD1 C 132.598 0.1 3 685 64 63 PHE CE1 C 131.894 0.1 3 686 64 63 PHE CZ C 129.480 0.1 1 687 64 63 PHE N N 123.227 0.1 1 688 65 64 VAL H H 8.362 0.05 1 689 65 64 VAL HA H 3.632 0.05 1 690 65 64 VAL HB H 1.913 0.05 1 691 65 64 VAL HG1 H 0.898 0.05 2 692 65 64 VAL HG2 H 0.818 0.05 2 693 65 64 VAL C C 176.845 0.1 1 694 65 64 VAL CA C 65.779 0.1 1 695 65 64 VAL CB C 32.319 0.1 1 696 65 64 VAL CG1 C 21.705 0.1 2 697 65 64 VAL CG2 C 22.437 0.1 2 698 65 64 VAL N N 117.695 0.1 1 699 66 65 LYS H H 8.201 0.05 1 700 66 65 LYS HA H 4.634 0.05 1 701 66 65 LYS HB2 H 1.754 0.05 2 702 66 65 LYS HB3 H 1.579 0.05 2 703 66 65 LYS HG2 H 1.362 0.05 1 704 66 65 LYS HG3 H 1.362 0.05 1 705 66 65 LYS HD2 H 1.660 0.05 1 706 66 65 LYS HD3 H 1.660 0.05 1 707 66 65 LYS HE2 H 2.943 0.05 1 708 66 65 LYS HE3 H 2.943 0.05 1 709 66 65 LYS C C 174.947 0.1 1 710 66 65 LYS CA C 53.405 0.1 1 711 66 65 LYS CB C 35.105 0.1 1 712 66 65 LYS CG C 24.380 0.1 1 713 66 65 LYS CD C 29.210 0.1 1 714 66 65 LYS CE C 41.885 0.1 1 715 66 65 LYS N N 117.003 0.1 1 716 67 66 LYS H H 8.285 0.05 1 717 67 66 LYS HA H 3.578 0.05 1 718 67 66 LYS HB2 H 1.629 0.05 2 719 67 66 LYS HB3 H 1.317 0.05 2 720 67 66 LYS HG2 H 1.629 0.05 2 721 67 66 LYS HG3 H 1.233 0.05 2 722 67 66 LYS HD2 H 1.608 0.05 1 723 67 66 LYS HD3 H 1.608 0.05 1 724 67 66 LYS HE2 H 3.026 0.05 1 725 67 66 LYS HE3 H 3.026 0.05 1 726 67 66 LYS C C 175.720 0.1 1 727 67 66 LYS CA C 58.415 0.1 1 728 67 66 LYS CB C 33.311 0.1 1 729 67 66 LYS CG C 26.382 0.1 1 730 67 66 LYS CD C 30.049 0.1 1 731 67 66 LYS CE C 41.841 0.1 1 732 67 66 LYS N N 117.035 0.1 1 733 68 67 GLN H H 8.125 0.05 1 734 68 67 GLN HA H 4.813 0.05 1 735 68 67 GLN HB2 H 1.785 0.05 2 736 68 67 GLN HB3 H 1.030 0.05 2 737 68 67 GLN HG2 H 2.380 0.05 2 738 68 67 GLN HG3 H 0.519 0.05 2 739 68 67 GLN HE21 H 6.652 0.05 2 740 68 67 GLN HE22 H 6.567 0.05 2 741 68 67 GLN C C 176.566 0.1 1 742 68 67 GLN CA C 52.984 0.1 1 743 68 67 GLN CB C 32.790 0.1 1 744 68 67 GLN CG C 29.674 0.1 1 745 68 67 GLN CD C 178.822 0.1 1 746 68 67 GLN N N 119.246 0.1 1 747 68 67 GLN NE2 N 109.824 0.1 1 748 69 68 THR H H 8.120 0.05 1 749 69 68 THR HA H 4.494 0.05 1 750 69 68 THR HB H 4.669 0.05 1 751 69 68 THR HG2 H 1.252 0.05 1 752 69 68 THR C C 174.280 0.1 1 753 69 68 THR CA C 60.553 0.1 1 754 69 68 THR CB C 70.660 0.1 1 755 69 68 THR CG2 C 22.697 0.1 1 756 69 68 THR N N 112.054 0.1 1 757 70 69 PHE H H 9.112 0.05 1 758 70 69 PHE HA H 3.337 0.05 1 759 70 69 PHE HB2 H 3.373 0.05 2 760 70 69 PHE HB3 H 3.072 0.05 2 761 70 69 PHE HD1 H 7.244 0.05 3 762 70 69 PHE HE1 H 7.409 0.05 3 763 70 69 PHE HZ H 7.415 0.05 1 764 70 69 PHE C C 176.219 0.1 1 765 70 69 PHE CA C 61.479 0.1 1 766 70 69 PHE CB C 40.028 0.1 1 767 70 69 PHE CD1 C 132.310 0.1 3 768 70 69 PHE CE1 C 131.448 0.1 3 769 70 69 PHE CZ C 130.018 0.1 1 770 70 69 PHE N N 122.413 0.1 1 771 71 70 ASN H H 8.526 0.05 1 772 71 70 ASN HA H 4.144 0.05 1 773 71 70 ASN HB2 H 2.670 0.05 2 774 71 70 ASN HB3 H 2.621 0.05 2 775 71 70 ASN HD21 H 7.013 0.05 2 776 71 70 ASN C C 178.211 0.1 1 777 71 70 ASN CA C 55.969 0.1 1 778 71 70 ASN CB C 37.782 0.1 1 779 71 70 ASN CG C 176.153 0.1 1 780 71 70 ASN N N 113.358 0.1 1 781 71 70 ASN ND2 N 112.634 0.1 1 782 72 71 LYS H H 7.647 0.05 1 783 72 71 LYS HA H 3.878 0.05 1 784 72 71 LYS HB2 H 1.834 0.05 2 785 72 71 LYS HB3 H 1.709 0.05 2 786 72 71 LYS HG2 H 1.326 0.05 1 787 72 71 LYS HG3 H 1.326 0.05 1 788 72 71 LYS HD2 H 1.288 0.05 1 789 72 71 LYS HD3 H 1.288 0.05 1 790 72 71 LYS HE2 H 2.606 0.05 2 791 72 71 LYS HE3 H 2.453 0.05 2 792 72 71 LYS C C 177.554 0.1 1 793 72 71 LYS CA C 57.363 0.1 1 794 72 71 LYS CB C 31.573 0.1 1 795 72 71 LYS CG C 24.306 0.1 1 796 72 71 LYS CD C 27.988 0.1 1 797 72 71 LYS CE C 41.526 0.1 1 798 72 71 LYS N N 122.807 0.1 1 799 73 72 VAL H H 7.874 0.05 1 800 73 72 VAL HA H 3.203 0.05 1 801 73 72 VAL HB H 1.152 0.05 1 802 73 72 VAL HG1 H 0.313 0.05 2 803 73 72 VAL HG2 H -0.316 0.05 2 804 73 72 VAL C C 178.067 0.1 1 805 73 72 VAL CA C 68.322 0.1 1 806 73 72 VAL CB C 30.201 0.1 1 807 73 72 VAL CG1 C 22.511 0.1 2 808 73 72 VAL CG2 C 22.112 0.1 2 809 73 72 VAL N N 119.892 0.1 1 810 74 73 LYS H H 7.520 0.05 1 811 74 73 LYS HA H 3.397 0.05 1 812 74 73 LYS HB2 H 1.567 0.05 2 813 74 73 LYS HB3 H 1.426 0.05 2 814 74 73 LYS HG2 H 1.180 0.05 2 815 74 73 LYS HG3 H 0.997 0.05 2 816 74 73 LYS HD2 H 1.509 0.05 1 817 74 73 LYS HD3 H 1.509 0.05 1 818 74 73 LYS HE2 H 2.922 0.05 1 819 74 73 LYS HE3 H 2.922 0.05 1 820 74 73 LYS C C 178.369 0.1 1 821 74 73 LYS CA C 58.875 0.1 1 822 74 73 LYS CB C 32.469 0.1 1 823 74 73 LYS CG C 24.850 0.1 1 824 74 73 LYS CD C 29.599 0.1 1 825 74 73 LYS CE C 42.056 0.1 1 826 74 73 LYS N N 117.366 0.1 1 827 75 74 TRP H H 7.522 0.05 1 828 75 74 TRP HA H 4.007 0.05 1 829 75 74 TRP HB2 H 3.300 0.05 2 830 75 74 TRP HB3 H 3.048 0.05 2 831 75 74 TRP HD1 H 6.828 0.05 1 832 75 74 TRP HE1 H 10.076 0.05 1 833 75 74 TRP HE3 H 6.654 0.05 1 834 75 74 TRP HZ2 H 7.380 0.05 3 835 75 74 TRP HZ3 H 6.843 0.05 3 836 75 74 TRP HH2 H 7.123 0.05 1 837 75 74 TRP C C 178.203 0.1 1 838 75 74 TRP CA C 61.058 0.1 1 839 75 74 TRP CB C 28.004 0.1 1 840 75 74 TRP CD1 C 127.062 0.1 2 841 75 74 TRP CE2 C 138.458 0.1 2 842 75 74 TRP CE3 C 119.781 0.1 2 843 75 74 TRP CZ2 C 114.729 0.1 3 844 75 74 TRP CZ3 C 122.261 0.1 3 845 75 74 TRP CH2 C 124.470 0.1 1 846 75 74 TRP N N 120.935 0.1 1 847 75 74 TRP NE1 N 130.020 0.1 1 848 76 75 TYR H H 8.093 0.05 1 849 76 75 TYR HA H 3.993 0.05 1 850 76 75 TYR HB2 H 2.875 0.05 1 851 76 75 TYR HB3 H 2.875 0.05 1 852 76 75 TYR HD1 H 6.883 0.05 3 853 76 75 TYR HE1 H 6.617 0.05 3 854 76 75 TYR C C 177.304 0.1 1 855 76 75 TYR CA C 61.225 0.1 1 856 76 75 TYR CB C 38.723 0.1 1 857 76 75 TYR CD1 C 132.879 0.1 3 858 76 75 TYR CE1 C 118.007 0.1 3 859 76 75 TYR N N 115.788 0.1 1 860 77 76 LEU H H 8.176 0.05 1 861 77 76 LEU HA H 3.919 0.05 1 862 77 76 LEU HB2 H 1.272 0.05 2 863 77 76 LEU HB3 H 1.065 0.05 2 864 77 76 LEU HG H 1.610 0.05 1 865 77 76 LEU HD1 H -0.076 0.05 2 866 77 76 LEU HD2 H 0.309 0.05 2 867 77 76 LEU C C 176.062 0.1 1 868 77 76 LEU CA C 56.382 0.1 1 869 77 76 LEU CB C 42.406 0.1 1 870 77 76 LEU CG C 26.075 0.1 1 871 77 76 LEU CD1 C 25.610 0.1 2 872 77 76 LEU CD2 C 22.212 0.1 2 873 77 76 LEU N N 113.654 0.1 1 874 78 77 GLY H H 7.642 0.05 1 875 78 77 GLY HA2 H 4.458 0.05 2 876 78 77 GLY HA3 H 3.361 0.05 2 877 78 77 GLY C C 174.953 0.1 1 878 78 77 GLY CA C 44.278 0.1 1 879 78 77 GLY N N 105.327 0.1 1 880 79 78 ALA H H 8.253 0.05 1 881 79 78 ALA HA H 3.839 0.05 1 882 79 78 ALA HB H 1.411 0.05 1 883 79 78 ALA C C 176.392 0.1 1 884 79 78 ALA CA C 54.995 0.1 1 885 79 78 ALA CB C 19.091 0.1 1 886 79 78 ALA N N 125.380 0.1 1 887 80 79 ARG H H 8.400 0.05 1 888 80 79 ARG HA H 4.320 0.05 1 889 80 79 ARG HB2 H 1.982 0.05 2 890 80 79 ARG HB3 H 1.704 0.05 2 891 80 79 ARG HG2 H 1.668 0.05 1 892 80 79 ARG HG3 H 1.668 0.05 1 893 80 79 ARG HD2 H 3.424 0.05 2 894 80 79 ARG HD3 H 3.204 0.05 2 895 80 79 ARG HE H 8.856 0.05 1 896 80 79 ARG C C 177.601 0.1 1 897 80 79 ARG CA C 56.764 0.1 1 898 80 79 ARG CB C 31.419 0.1 1 899 80 79 ARG CG C 28.896 0.1 1 900 80 79 ARG CZ C 160.068 0.1 1 901 80 79 ARG N N 114.112 0.1 1 902 80 79 ARG NE N 83.842 0.1 1 903 81 80 CYS H H 7.561 0.05 1 904 81 80 CYS HA H 4.453 0.05 1 905 81 80 CYS HB2 H 2.776 0.05 2 906 81 80 CYS HB3 H 2.524 0.05 2 907 81 80 CYS C C 174.890 0.1 1 908 81 80 CYS CA C 60.687 0.1 1 909 81 80 CYS CB C 27.193 0.1 1 910 81 80 CYS N N 117.900 0.1 1 911 82 81 HIS H H 9.075 0.05 1 912 82 81 HIS HA H 4.952 0.05 1 913 82 81 HIS HB2 H 3.330 0.05 2 914 82 81 HIS HB3 H 3.090 0.05 2 915 82 81 HIS HD2 H 7.026 0.05 1 916 82 81 HIS HE1 H 7.968 0.05 1 917 82 81 HIS C C 175.357 0.1 1 918 82 81 HIS CA C 56.294 0.1 1 919 82 81 HIS CB C 30.944 0.1 1 920 82 81 HIS CD2 C 118.715 0.1 1 921 82 81 HIS CE1 C 138.540 0.1 1 922 82 81 HIS N N 124.219 0.1 1 923 82 81 HIS ND1 N 220.249 0.1 1 924 82 81 HIS NE2 N 175.622 0.1 1 925 83 82 ILE H H 8.218 0.05 1 926 83 82 ILE HA H 5.410 0.05 1 927 83 82 ILE HB H 1.736 0.05 1 928 83 82 ILE HG12 H 1.351 0.05 9 929 83 82 ILE HG13 H 0.589 0.05 9 930 83 82 ILE HG2 H 0.746 0.05 1 931 83 82 ILE HD1 H 0.000 0.05 1 932 83 82 ILE C C 174.520 0.1 1 933 83 82 ILE CA C 59.840 0.1 1 934 83 82 ILE CB C 41.766 0.1 1 935 83 82 ILE CG1 C 27.395 0.1 1 936 83 82 ILE CG2 C 18.930 0.1 1 937 83 82 ILE CD1 C 14.730 0.1 1 938 83 82 ILE N N 124.394 0.1 1 939 84 83 GLU H H 9.037 0.05 1 940 84 83 GLU HA H 4.976 0.05 1 941 84 83 GLU HB2 H 2.195 0.05 2 942 84 83 GLU HB3 H 2.003 0.05 2 943 84 83 GLU HG2 H 2.250 0.05 1 944 84 83 GLU HG3 H 2.250 0.05 1 945 84 83 GLU C C 174.556 0.1 1 946 84 83 GLU CA C 54.900 0.1 1 947 84 83 GLU CB C 34.493 0.1 1 948 84 83 GLU CG C 36.166 0.1 1 949 84 83 GLU N N 120.728 0.1 1 950 85 84 LYS H H 8.849 0.05 1 951 85 84 LYS HA H 3.675 0.05 1 952 85 84 LYS HB2 H 1.226 0.05 1 953 85 84 LYS HB3 H 1.226 0.05 1 954 85 84 LYS HG2 H 0.857 0.05 2 955 85 84 LYS HG3 H 0.603 0.05 2 956 85 84 LYS HD2 H 0.911 0.05 1 957 85 84 LYS HD3 H 0.911 0.05 1 958 85 84 LYS HE2 H 2.640 0.05 1 959 85 84 LYS HE3 H 2.640 0.05 1 960 85 84 LYS C C 176.607 0.1 1 961 85 84 LYS CA C 57.829 0.1 1 962 85 84 LYS CB C 32.086 0.1 1 963 85 84 LYS CG C 24.837 0.1 1 964 85 84 LYS CD C 29.076 0.1 1 965 85 84 LYS CE C 41.784 0.1 1 966 85 84 LYS N N 123.908 0.1 1 967 86 85 ALA H H 8.019 0.05 1 968 86 85 ALA HA H 4.348 0.05 1 969 86 85 ALA HB H 1.398 0.05 1 970 86 85 ALA C C 176.616 0.1 1 971 86 85 ALA CA C 52.456 0.1 1 972 86 85 ALA CB C 21.539 0.1 1 973 86 85 ALA N N 125.489 0.1 1 974 87 86 LYS H H 8.921 0.05 1 975 87 86 LYS HA H 4.600 0.05 1 976 87 86 LYS HB2 H 1.781 0.05 2 977 87 86 LYS HB3 H 1.648 0.05 2 978 87 86 LYS HG2 H 1.390 0.05 1 979 87 86 LYS HG3 H 1.390 0.05 1 980 87 86 LYS HD2 H 1.641 0.05 1 981 87 86 LYS HD3 H 1.641 0.05 1 982 87 86 LYS HE2 H 2.956 0.05 1 983 87 86 LYS HE3 H 2.956 0.05 1 984 87 86 LYS C C 176.671 0.1 1 985 87 86 LYS CA C 55.288 0.1 1 986 87 86 LYS CB C 35.347 0.1 1 987 87 86 LYS CG C 24.830 0.1 1 988 87 86 LYS CD C 29.079 0.1 1 989 87 86 LYS CE C 41.825 0.1 1 990 87 86 LYS N N 120.834 0.1 1 991 88 87 GLY H H 8.484 0.05 1 992 88 87 GLY HA2 H 4.146 0.05 2 993 88 87 GLY HA3 H 3.950 0.05 2 994 88 87 GLY C C 174.648 0.1 1 995 88 87 GLY CA C 44.148 0.1 1 996 88 87 GLY N N 108.468 0.1 1 997 89 88 THR H H 8.546 0.05 1 998 89 88 THR HA H 4.373 0.05 1 999 89 88 THR HB H 4.798 0.05 1 1000 89 88 THR HG2 H 1.262 0.05 1 1001 89 88 THR C C 176.997 0.1 1 1002 89 88 THR CA C 61.035 0.1 1 1003 89 88 THR CB C 71.310 0.1 1 1004 89 88 THR CG2 C 21.837 0.1 1 1005 89 88 THR N N 110.054 0.1 1 1006 90 89 ASP H H 9.714 0.05 1 1007 90 89 ASP HA H 3.885 0.05 1 1008 90 89 ASP HB2 H 2.940 0.05 2 1009 90 89 ASP HB3 H 2.446 0.05 2 1010 90 89 ASP C C 178.120 0.1 1 1011 90 89 ASP CA C 58.467 0.1 1 1012 90 89 ASP CB C 40.608 0.1 1 1013 90 89 ASP N N 125.799 0.1 1 1014 91 90 GLN H H 8.484 0.05 1 1015 91 90 GLN HA H 3.656 0.05 1 1016 91 90 GLN HB2 H 2.048 0.05 2 1017 91 90 GLN HB3 H 1.783 0.05 2 1018 91 90 GLN HG2 H 2.351 0.05 2 1019 91 90 GLN HG3 H 2.172 0.05 2 1020 91 90 GLN HE21 H 7.892 0.05 2 1021 91 90 GLN HE22 H 6.658 0.05 2 1022 91 90 GLN C C 177.698 0.1 1 1023 91 90 GLN CA C 59.053 0.1 1 1024 91 90 GLN CB C 27.456 0.1 1 1025 91 90 GLN CG C 32.891 0.1 1 1026 91 90 GLN CD C 179.324 0.1 1 1027 91 90 GLN N N 118.485 0.1 1 1028 91 90 GLN NE2 N 112.017 0.1 1 1029 92 91 GLN H H 7.920 0.05 1 1030 92 91 GLN HA H 3.911 0.05 1 1031 92 91 GLN HB2 H 2.125 0.05 2 1032 92 91 GLN HB3 H 1.853 0.05 2 1033 92 91 GLN HG2 H 2.345 0.05 1 1034 92 91 GLN HG3 H 2.345 0.05 1 1035 92 91 GLN HE21 H 7.561 0.05 2 1036 92 91 GLN HE22 H 6.761 0.05 2 1037 92 91 GLN C C 179.325 0.1 1 1038 92 91 GLN CA C 59.054 0.1 1 1039 92 91 GLN CB C 28.308 0.1 1 1040 92 91 GLN CG C 34.777 0.1 1 1041 92 91 GLN CD C 180.485 0.1 1 1042 92 91 GLN N N 119.425 0.1 1 1043 92 91 GLN NE2 N 111.910 0.1 1 1044 93 92 ASN H H 7.533 0.05 1 1045 93 92 ASN HA H 4.273 0.05 1 1046 93 92 ASN HB2 H 1.620 0.05 2 1047 93 92 ASN HB3 H 1.583 0.05 2 1048 93 92 ASN HD21 H 6.964 0.05 2 1049 93 92 ASN HD22 H 6.398 0.05 2 1050 93 92 ASN C C 176.770 0.1 1 1051 93 92 ASN CA C 57.467 0.1 1 1052 93 92 ASN CB C 39.593 0.1 1 1053 93 92 ASN CG C 176.126 0.1 1 1054 93 92 ASN N N 118.306 0.1 1 1055 93 92 ASN ND2 N 112.481 0.1 1 1056 94 93 LYS H H 8.670 0.05 1 1057 94 93 LYS HA H 4.030 0.05 1 1058 94 93 LYS HB2 H 2.042 0.05 1 1059 94 93 LYS HB3 H 2.042 0.05 1 1060 94 93 LYS HG2 H 1.473 0.05 2 1061 94 93 LYS HG3 H 0.936 0.05 2 1062 94 93 LYS HD2 H 1.476 0.05 1 1063 94 93 LYS HD3 H 1.476 0.05 1 1064 94 93 LYS HE2 H 2.945 0.05 1 1065 94 93 LYS HE3 H 2.945 0.05 1 1066 94 93 LYS C C 179.402 0.1 1 1067 94 93 LYS CA C 60.144 0.1 1 1068 94 93 LYS CB C 32.267 0.1 1 1069 94 93 LYS CG C 25.162 0.1 1 1070 94 93 LYS CD C 29.803 0.1 1 1071 94 93 LYS CE C 42.125 0.1 1 1072 94 93 LYS N N 123.090 0.1 1 1073 95 94 GLU H H 8.116 0.05 1 1074 95 94 GLU HA H 3.792 0.05 1 1075 95 94 GLU HB2 H 2.073 0.05 2 1076 95 94 GLU HB3 H 1.994 0.05 2 1077 95 94 GLU HG2 H 2.353 0.05 2 1078 95 94 GLU HG3 H 2.241 0.05 2 1079 95 94 GLU C C 179.108 0.1 1 1080 95 94 GLU CA C 59.580 0.1 1 1081 95 94 GLU CB C 28.886 0.1 1 1082 95 94 GLU CG C 36.327 0.1 1 1083 95 94 GLU N N 120.054 0.1 1 1084 96 95 TYR H H 7.979 0.05 1 1085 96 95 TYR HA H 4.324 0.05 1 1086 96 95 TYR HB2 H 3.210 0.05 2 1087 96 95 TYR HB3 H 3.079 0.05 2 1088 96 95 TYR HD1 H 7.164 0.05 3 1089 96 95 TYR HE1 H 6.769 0.05 3 1090 96 95 TYR C C 178.695 0.1 1 1091 96 95 TYR CA C 61.603 0.1 1 1092 96 95 TYR CB C 38.637 0.1 1 1093 96 95 TYR CD1 C 133.297 0.1 3 1094 96 95 TYR CE1 C 118.043 0.1 3 1095 96 95 TYR N N 119.499 0.1 1 1096 97 96 CYS H H 8.212 0.05 1 1097 97 96 CYS HA H 3.920 0.05 1 1098 97 96 CYS HB2 H 2.776 0.05 2 1099 97 96 CYS HB3 H 2.642 0.05 2 1100 97 96 CYS C C 175.650 0.1 1 1101 97 96 CYS CA C 62.706 0.1 1 1102 97 96 CYS CB C 28.198 0.1 1 1103 97 96 CYS N N 113.550 0.1 1 1104 98 97 SER H H 7.594 0.05 1 1105 98 97 SER HA H 4.487 0.05 1 1106 98 97 SER HB2 H 3.860 0.05 1 1107 98 97 SER HB3 H 3.860 0.05 1 1108 98 97 SER C C 175.925 0.1 1 1109 98 97 SER CA C 58.469 0.1 1 1110 98 97 SER CB C 64.093 0.1 1 1111 98 97 SER N N 111.684 0.1 1 1112 99 98 LYS H H 6.993 0.05 1 1113 99 98 LYS HA H 4.172 0.05 1 1114 99 98 LYS HB2 H 1.915 0.05 2 1115 99 98 LYS HB3 H 1.688 0.05 2 1116 99 98 LYS HG2 H 1.443 0.05 2 1117 99 98 LYS HG3 H 1.158 0.05 2 1118 99 98 LYS HD2 H 1.700 0.05 2 1119 99 98 LYS HD3 H 1.394 0.05 2 1120 99 98 LYS HE2 H 2.815 0.05 1 1121 99 98 LYS HE3 H 2.815 0.05 1 1122 99 98 LYS C C 176.925 0.1 1 1123 99 98 LYS CA C 59.528 0.1 1 1124 99 98 LYS CB C 32.279 0.1 1 1125 99 98 LYS CG C 23.349 0.1 1 1126 99 98 LYS CD C 30.032 0.1 1 1127 99 98 LYS CE C 41.935 0.1 1 1128 99 98 LYS N N 123.207 0.1 1 1129 100 99 GLU H H 8.777 0.05 1 1130 100 99 GLU HA H 4.515 0.05 1 1131 100 99 GLU HB2 H 2.370 0.05 2 1132 100 99 GLU HB3 H 1.835 0.05 2 1133 100 99 GLU HG2 H 2.213 0.05 2 1134 100 99 GLU HG3 H 2.126 0.05 2 1135 100 99 GLU C C 177.704 0.1 1 1136 100 99 GLU CA C 56.711 0.1 1 1137 100 99 GLU CB C 29.458 0.1 1 1138 100 99 GLU CG C 37.237 0.1 1 1139 100 99 GLU N N 118.799 0.1 1 1140 101 100 GLY H H 7.893 0.05 1 1141 101 100 GLY HA2 H 3.945 0.05 2 1142 101 100 GLY HA3 H 3.754 0.05 2 1143 101 100 GLY C C 173.435 0.1 1 1144 101 100 GLY CA C 46.679 0.1 1 1145 101 100 GLY N N 105.695 0.1 1 1146 102 101 ASN H H 9.070 0.05 1 1147 102 101 ASN HA H 5.023 0.05 1 1148 102 101 ASN HB2 H 3.019 0.05 2 1149 102 101 ASN HB3 H 2.620 0.05 2 1150 102 101 ASN HD21 H 7.333 0.05 2 1151 102 101 ASN HD22 H 6.831 0.05 2 1152 102 101 ASN C C 173.752 0.1 1 1153 102 101 ASN CA C 51.315 0.1 1 1154 102 101 ASN CB C 38.786 0.1 1 1155 102 101 ASN CG C 177.432 0.1 1 1156 102 101 ASN N N 121.307 0.1 1 1157 102 101 ASN ND2 N 111.991 0.1 1 1158 103 102 LEU H H 8.502 0.05 1 1159 103 102 LEU HA H 4.446 0.05 1 1160 103 102 LEU HB2 H 1.720 0.05 2 1161 103 102 LEU HB3 H 1.182 0.05 2 1162 103 102 LEU HG H 1.581 0.05 1 1163 103 102 LEU HD1 H 0.841 0.05 2 1164 103 102 LEU HD2 H 0.734 0.05 2 1165 103 102 LEU C C 177.122 0.1 1 1166 103 102 LEU CA C 55.563 0.1 1 1167 103 102 LEU CB C 41.489 0.1 1 1168 103 102 LEU CG C 27.491 0.1 1 1169 103 102 LEU CD1 C 25.202 0.1 2 1170 103 102 LEU CD2 C 23.443 0.1 2 1171 103 102 LEU N N 122.102 0.1 1 1172 104 103 LEU H H 8.986 0.05 1 1173 104 103 LEU HA H 4.477 0.05 1 1174 104 103 LEU HB2 H 1.453 0.05 1 1175 104 103 LEU HB3 H 1.453 0.05 1 1176 104 103 LEU HG H 1.460 0.05 1 1177 104 103 LEU HD1 H 0.939 0.05 2 1178 104 103 LEU HD2 H 0.835 0.05 2 1179 104 103 LEU C C 176.510 0.1 1 1180 104 103 LEU CA C 56.070 0.1 1 1181 104 103 LEU CB C 43.532 0.1 1 1182 104 103 LEU CG C 27.663 0.1 1 1183 104 103 LEU CD1 C 24.562 0.1 2 1184 104 103 LEU CD2 C 25.526 0.1 2 1185 104 103 LEU N N 126.304 0.1 1 1186 105 104 MET H H 7.408 0.05 1 1187 105 104 MET HA H 4.495 0.05 1 1188 105 104 MET HB2 H 1.955 0.05 2 1189 105 104 MET HB3 H 1.644 0.05 2 1190 105 104 MET HG2 H 2.404 0.05 1 1191 105 104 MET HG3 H 2.404 0.05 1 1192 105 104 MET HE H 2.028 0.05 1 1193 105 104 MET C C 172.327 0.1 1 1194 105 104 MET CA C 55.955 0.1 1 1195 105 104 MET CB C 36.868 0.1 1 1196 105 104 MET CG C 32.457 0.1 1 1197 105 104 MET CE C 18.409 0.1 1 1198 105 104 MET N N 114.965 0.1 1 1199 106 105 GLU H H 8.238 0.05 1 1200 106 105 GLU HA H 5.183 0.05 1 1201 106 105 GLU HB2 H 1.947 0.05 1 1202 106 105 GLU HB3 H 1.947 0.05 1 1203 106 105 GLU HG2 H 2.429 0.05 2 1204 106 105 GLU HG3 H 2.263 0.05 2 1205 106 105 GLU C C 174.779 0.1 1 1206 106 105 GLU CA C 55.870 0.1 1 1207 106 105 GLU CB C 33.248 0.1 1 1208 106 105 GLU CG C 36.479 0.1 1 1209 106 105 GLU N N 124.414 0.1 1 1210 107 106 CYS H H 9.348 0.05 1 1211 107 106 CYS HA H 5.074 0.05 1 1212 107 106 CYS HB2 H 3.051 0.05 2 1213 107 106 CYS HB3 H 3.025 0.05 2 1214 107 106 CYS C C 172.503 0.1 1 1215 107 106 CYS CA C 56.403 0.1 1 1216 107 106 CYS CB C 31.390 0.1 1 1217 107 106 CYS N N 122.606 0.1 1 1218 108 107 GLY H H 8.588 0.05 1 1219 108 107 GLY HA2 H 4.418 0.05 2 1220 108 107 GLY HA3 H 3.805 0.05 2 1221 108 107 GLY C C 173.953 0.1 1 1222 108 107 GLY CA C 45.054 0.1 1 1223 108 107 GLY N N 107.256 0.1 1 1224 109 108 ALA H H 8.514 0.05 1 1225 109 108 ALA HA H 4.749 0.05 1 1226 109 108 ALA HB H 1.271 0.05 1 1227 109 108 ALA CA C 50.307 0.1 1 1228 109 108 ALA CB C 20.207 0.1 1 1229 109 108 ALA N N 124.340 0.1 1 1230 110 109 PRO HA H 3.791 0.05 1 1231 110 109 PRO HB2 H 1.598 0.05 2 1232 110 109 PRO HB3 H 1.380 0.05 2 1233 110 109 PRO HG2 H 1.777 0.05 2 1234 110 109 PRO HG3 H 1.031 0.05 2 1235 110 109 PRO HD2 H 3.357 0.05 2 1236 110 109 PRO HD3 H 3.139 0.05 2 1237 110 109 PRO C C 176.562 0.1 1 1238 110 109 PRO CA C 62.608 0.1 1 1239 110 109 PRO CB C 31.949 0.1 1 1240 110 109 PRO CG C 27.045 0.1 1 1241 110 109 PRO CD C 50.193 0.1 1 1242 111 110 ARG H H 9.569 0.05 1 1243 111 110 ARG HA H 4.537 0.05 1 1244 111 110 ARG HB2 H 1.889 0.05 1 1245 111 110 ARG HB3 H 1.889 0.05 1 1246 111 110 ARG HG2 H 1.796 0.05 1 1247 111 110 ARG HG3 H 1.796 0.05 1 1248 111 110 ARG HD2 H 3.207 0.05 2 1249 111 110 ARG HD3 H 3.081 0.05 2 1250 111 110 ARG C C 176.731 0.1 1 1251 111 110 ARG CA C 53.912 0.1 1 1252 111 110 ARG CB C 31.127 0.1 1 1253 111 110 ARG CG C 26.882 0.1 1 1254 111 110 ARG CD C 42.618 0.1 1 1255 111 110 ARG N N 124.699 0.1 1 1256 112 111 SER H H 8.542 0.05 1 1257 112 111 SER N N 117.456 0.1 1 1258 113 112 GLN HA H 4.393 0.05 1 1259 113 112 GLN HE21 H 7.588 0.05 2 1260 113 112 GLN HE22 H 6.840 0.05 2 1261 113 112 GLN C C 176.277 0.1 1 1262 113 112 GLN CA C 56.338 0.1 1 1263 113 112 GLN CD C 180.414 0.1 1 1264 113 112 GLN NE2 N 112.517 0.1 1 1265 114 113 GLY HA2 H 3.928 0.05 1 1266 114 113 GLY HA3 H 3.928 0.05 1 1267 114 113 GLY C C 173.826 0.1 1 1268 114 113 GLY CA C 45.323 0.1 1 1269 115 114 GLN H H 8.234 0.05 1 1270 115 114 GLN HA H 4.323 0.05 1 1271 115 114 GLN HB2 H 2.103 0.05 2 1272 115 114 GLN HB3 H 1.978 0.05 2 1273 115 114 GLN HG2 H 2.334 0.05 1 1274 115 114 GLN HG3 H 2.334 0.05 1 1275 115 114 GLN HE21 H 7.617 0.05 2 1276 115 114 GLN HE22 H 6.882 0.05 2 1277 115 114 GLN C C 175.130 0.1 1 1278 115 114 GLN CA C 55.982 0.1 1 1279 115 114 GLN CB C 29.721 0.1 1 1280 115 114 GLN CG C 33.890 0.1 1 1281 115 114 GLN CD C 180.567 0.1 1 1282 115 114 GLN N N 120.456 0.1 1 1283 115 114 GLN NE2 N 112.757 0.1 1 1284 116 115 ARG H H 8.087 0.05 1 1285 116 115 ARG HA H 4.152 0.05 1 1286 116 115 ARG HB2 H 1.832 0.05 2 1287 116 115 ARG HB3 H 1.702 0.05 2 1288 116 115 ARG HG2 H 1.589 0.05 1 1289 116 115 ARG HG3 H 1.589 0.05 1 1290 116 115 ARG HD2 H 3.155 0.05 1 1291 116 115 ARG HD3 H 3.155 0.05 1 1292 116 115 ARG C C 181.070 0.1 1 1293 116 115 ARG CA C 57.620 0.1 1 1294 116 115 ARG CB C 31.531 0.1 1 1295 116 115 ARG CG C 27.249 0.1 1 1296 116 115 ARG CD C 43.393 0.1 1 1297 116 115 ARG N N 127.925 0.1 1 stop_ save_