data_7112 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N NMR Assignment of the Master-Rep Protein Nuclease Domain (2-95) from the Faba Bean Necrotic Yellows Virus ; _BMRB_accession_number 7112 _BMRB_flat_file_name bmr7112.str _Entry_type original _Submission_date 2006-05-17 _Accession_date 2006-05-17 _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-Rocha Susana . . 2 Campos-Olivas Ramon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 579 "13C chemical shifts" 415 "15N chemical shifts" 99 "coupling constants" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2006-11-13 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 master Rep protein nuclease domain from the Nanovirus FBNYV' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17043745 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vega-Rocha Susana . . 2 Gronenborn A. M. . 3 Gronenborn B. . . 4 Campos-Olivas R. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 38 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 169 _Page_last 169 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FBNYV_M-Rep_(2-95) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FBNYV_M-Rep_(2-95) $FBNYV_M-Rep_(2-95) stop_ _System_molecular_weight 10825.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FBNYV_M-Rep_(2-95) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FBNYV_M-Rep_(2-95) _Molecular_mass 10825.3 _Mol_thiol_state 'all free' loop_ _Biological_function 'Genome replication specificity determinant' 'Initiation of nanovirus replication (nuclease)' 'Termination of replication (ligase)' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; ARQVICWCFTLNNPLSPLSL HDSMKYLVYQTEQGEAGNIH FQGYIEMKKRTSLAGMKKLI PGAHFEKRRGTQGEARAYSM KEDTRLEGPWEYGE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 ARG 3 4 GLN 4 5 VAL 5 6 ILE 6 7 CYS 7 8 TRP 8 9 CYS 9 10 PHE 10 11 THR 11 12 LEU 12 13 ASN 13 14 ASN 14 15 PRO 15 16 LEU 16 17 SER 17 18 PRO 18 19 LEU 19 20 SER 20 21 LEU 21 22 HIS 22 23 ASP 23 24 SER 24 25 MET 25 26 LYS 26 27 TYR 27 28 LEU 28 29 VAL 29 30 TYR 30 31 GLN 31 32 THR 32 33 GLU 33 34 GLN 34 35 GLY 35 36 GLU 36 37 ALA 37 38 GLY 38 39 ASN 39 40 ILE 40 41 HIS 41 42 PHE 42 43 GLN 43 44 GLY 44 45 TYR 45 46 ILE 46 47 GLU 47 48 MET 48 49 LYS 49 50 LYS 50 51 ARG 51 52 THR 52 53 SER 53 54 LEU 54 55 ALA 55 56 GLY 56 57 MET 57 58 LYS 58 59 LYS 59 60 LEU 60 61 ILE 61 62 PRO 62 63 GLY 63 64 ALA 64 65 HIS 65 66 PHE 66 67 GLU 67 68 LYS 68 69 ARG 69 70 ARG 70 71 GLY 71 72 THR 72 73 GLN 73 74 GLY 74 75 GLU 75 76 ALA 76 77 ARG 77 78 ALA 78 79 TYR 79 80 SER 80 81 MET 81 82 LYS 82 83 GLU 83 84 ASP 84 85 THR 85 86 ARG 86 87 LEU 87 88 GLU 88 89 GLY 89 90 PRO 90 91 TRP 91 92 GLU 92 93 TYR 93 94 GLY 94 95 GLU 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 BMRB 7218 FBNYV_M-Rep_(1-117) 100.00 138 100.00 100.00 9.67e-64 PDB 2HWT "Nmr Solution Structure Of The Master-Rep Protein Nuclease Domain (2-95) From The Faba Bean Necrotic Yellows Virus" 100.00 94 100.00 100.00 5.79e-64 EMBL CAA72209 "putative replicase-associated protein [Faba bean necrotic yellows virus]" 100.00 286 100.00 100.00 4.00e-62 EMBL CAB44020 "Rep protein [Faba bean necrotic yellows virus]" 100.00 286 97.87 97.87 4.74e-60 GB ACX50503 "M-Rep protein [Faba bean necrotic yellows virus]" 100.00 286 97.87 100.00 2.35e-61 GB AHC72237 "master replication initiator protein (M-Rep) [Faba bean necrotic yellows virus]" 100.00 286 97.87 100.00 2.09e-61 GB AHC72255 "master replication initiator protein [Faba bean necrotic yellows virus]" 100.00 286 97.87 100.00 2.30e-61 GB AHC72263 "master replication initiator protein [Faba bean necrotic yellows virus]" 100.00 286 97.87 100.00 2.30e-61 REF NP_619567 "Rep protein [Faba bean necrotic yellows virus]" 100.00 286 97.87 97.87 4.74e-60 SP O39828 "RecName: Full=Master replication protein; Short=M-Rep; AltName: Full=ATP-dependent helicase C2; AltName: Full=Replication-assoc" 100.00 286 100.00 100.00 4.00e-62 SP Q9WIJ5 "RecName: Full=Master replication protein; Short=M-Rep; AltName: Full=ATP-dependent helicase C2; AltName: Full=Replication-assoc" 100.00 286 97.87 97.87 4.74e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FBNYV_M-Rep_(2-95) 'Faba Bean Necrotic Yellows Virus' 59817 Viruses . Nanovirus 'Faba Bean Necrotic Yellows Virus' 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 $FBNYV_M-Rep_(2-95) '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 $FBNYV_M-Rep_(2-95) 0.5 mM '[U-10% 13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 600 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 $FBNYV_M-Rep_(2-95) 0.5 mM '[U-13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 600 mM . DTT 1 mM . D2O 8 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FBNYV_M-Rep_(2-95) 0.5 mM '[U-13C; U-15N]' 'Sodium phosphate' 20 mM . NaCl 600 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_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 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_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited TOCSY' _Sample_label . save_ save_3D_15N_edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY' _Sample_label . save_ save_3D_HCACO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label . save_ save_3D_CC_(CO)_NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC (CO) NH' _Sample_label . save_ save_HCCH_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_4D_15N,_13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N, 13C NOESY' _Sample_label . save_ save_4D_13C,_13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C, 13C NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20 mM Sodium phosphate, 0.6 M NaCl, 1 mM DTT' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1.264 0.05 M pH 6.6 0.1 pH temperature 293 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 TOCSY' '3D 15N edited NOESY' '3D HCACO' '3D CC (CO) NH' 'HCCH TOCSY' '4D 15N, 13C NOESY' '4D 13C, 13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name FBNYV_M-Rep_(2-95) _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 ALA HA H 4.172 0.05 1 2 2 1 ALA HB H 1.583 0.05 2 3 2 1 ALA C C 174.297 0.1 1 4 2 1 ALA CA C 51.876 0.1 1 5 2 1 ALA CB C 20.136 0.1 1 6 3 2 ARG HA H 4.364 0.05 1 7 3 2 ARG HB2 H 1.871 0.05 2 8 3 2 ARG HB3 H 1.871 0.05 2 9 3 2 ARG HG2 H 1.748 0.05 2 10 3 2 ARG HG3 H 1.748 0.05 2 11 3 2 ARG HD2 H 3.315 0.05 2 12 3 2 ARG HD3 H 3.315 0.05 2 13 3 2 ARG C C 176.054 0.1 1 14 3 2 ARG CA C 56.727 0.1 1 15 3 2 ARG CB C 31.382 0.1 1 16 3 2 ARG CG C 27.564 0.1 1 17 3 2 ARG CD C 43.534 0.1 1 18 4 3 GLN H H 8.447 0.05 1 19 4 3 GLN HA H 4.490 0.05 1 20 4 3 GLN HB2 H 1.948 0.05 2 21 4 3 GLN HB3 H 1.765 0.05 2 22 4 3 GLN HG2 H 2.375 0.05 2 23 4 3 GLN HG3 H 2.230 0.05 2 24 4 3 GLN HE21 H 7.511 0.05 2 25 4 3 GLN HE22 H 6.955 0.05 2 26 4 3 GLN C C 174.751 0.1 1 27 4 3 GLN CA C 55.294 0.1 1 28 4 3 GLN CB C 30.020 0.1 1 29 4 3 GLN CG C 34.144 0.1 1 30 4 3 GLN N N 121.003 0.05 1 31 4 3 GLN NE2 N 112.359 0.05 1 32 5 4 VAL H H 8.451 0.05 1 33 5 4 VAL HA H 4.670 0.05 1 34 5 4 VAL HB H 2.224 0.05 1 35 5 4 VAL HG1 H 0.746 0.05 2 36 5 4 VAL HG2 H 0.451 0.05 2 37 5 4 VAL C C 175.955 0.1 1 38 5 4 VAL CA C 60.545 0.1 1 39 5 4 VAL CB C 35.462 0.1 1 40 5 4 VAL CG1 C 21.821 0.1 1 41 5 4 VAL CG2 C 19.142 0.1 1 42 5 4 VAL N N 118.378 0.05 1 43 6 5 ILE H H 8.539 0.05 1 44 6 5 ILE HA H 4.363 0.05 1 45 6 5 ILE HB H 2.035 0.05 1 46 6 5 ILE HG12 H 1.593 0.05 9 47 6 5 ILE HG13 H 1.220 0.05 2 48 6 5 ILE HG2 H 0.978 0.05 2 49 6 5 ILE HD1 H 0.809 0.05 2 50 6 5 ILE C C 175.808 0.1 1 51 6 5 ILE CA C 61.797 0.1 1 52 6 5 ILE CB C 38.782 0.1 1 53 6 5 ILE CG1 C 28.045 0.1 1 54 6 5 ILE CG2 C 18.106 0.1 1 55 6 5 ILE CD1 C 12.249 0.1 1 56 6 5 ILE N N 124.082 0.05 1 57 7 6 CYS HA H 5.430 0.05 1 58 7 6 CYS HB2 H 3.067 0.05 2 59 7 6 CYS HB3 H 2.908 0.05 2 60 7 6 CYS C C 172.927 0.1 1 61 7 6 CYS CA C 57.470 0.1 1 62 7 6 CYS CB C 30.221 0.1 1 63 8 7 TRP H H 9.415 0.05 1 64 8 7 TRP HA H 5.219 0.05 1 65 8 7 TRP HB2 H 3.461 0.05 2 66 8 7 TRP HB3 H 3.034 0.05 2 67 8 7 TRP HD1 H 7.017 0.05 1 68 8 7 TRP HE1 H 8.679 0.05 1 69 8 7 TRP HE3 H 7.489 0.05 1 70 8 7 TRP HZ2 H 7.713 0.05 4 71 8 7 TRP HZ3 H 6.967 0.05 4 72 8 7 TRP HH2 H 7.075 0.05 1 73 8 7 TRP C C 175.913 0.1 1 74 8 7 TRP CA C 56.382 0.1 1 75 8 7 TRP CB C 33.504 0.1 1 76 8 7 TRP CD1 C 127.119 0.1 1 77 8 7 TRP CE3 C 119.237 0.1 1 78 8 7 TRP CZ2 C 115.363 0.1 1 79 8 7 TRP CZ3 C 121.499 0.1 1 80 8 7 TRP CH2 C 123.534 0.1 1 81 8 7 TRP N N 123.646 0.05 1 82 8 7 TRP NE1 N 136.856 0.05 1 83 9 8 CYS H H 9.647 0.05 1 84 9 8 CYS HA H 5.591 0.05 1 85 9 8 CYS HB2 H 3.301 0.05 2 86 9 8 CYS HB3 H 3.070 0.05 2 87 9 8 CYS C C 174.368 0.1 1 88 9 8 CYS CA C 58.166 0.1 1 89 9 8 CYS CB C 29.808 0.1 1 90 9 8 CYS N N 121.731 0.05 1 91 10 9 PHE H H 8.783 0.05 1 92 10 9 PHE HA H 6.040 0.05 1 93 10 9 PHE HB2 H 2.640 0.05 2 94 10 9 PHE HB3 H 2.169 0.05 2 95 10 9 PHE HD1 H 6.706 0.05 3 96 10 9 PHE HD2 H 6.706 0.05 3 97 10 9 PHE HE1 H 6.947 0.05 3 98 10 9 PHE HE2 H 6.947 0.05 3 99 10 9 PHE HZ H 6.611 0.05 1 100 10 9 PHE C C 172.684 0.1 1 101 10 9 PHE CA C 56.144 0.1 1 102 10 9 PHE CB C 44.567 0.1 1 103 10 9 PHE CD1 C 129.536 0.1 1 104 10 9 PHE CE1 C 129.780 0.1 1 105 10 9 PHE CZ C 128.956 0.1 1 106 10 9 PHE N N 120.499 0.05 1 107 11 10 THR H H 8.278 0.05 1 108 11 10 THR HA H 5.110 0.05 1 109 11 10 THR HB H 3.838 0.05 1 110 11 10 THR HG2 H 1.076 0.05 2 111 11 10 THR C C 173.897 0.1 1 112 11 10 THR CA C 60.771 0.1 1 113 11 10 THR CB C 72.454 0.1 1 114 11 10 THR CG2 C 21.775 0.1 1 115 11 10 THR N N 113.087 0.05 1 116 12 11 LEU H H 9.164 0.05 1 117 12 11 LEU HA H 4.923 0.05 1 118 12 11 LEU HB2 H 2.055 0.05 2 119 12 11 LEU HB3 H 1.257 0.05 2 120 12 11 LEU HG H 1.261 0.05 1 121 12 11 LEU HD1 H 0.862 0.05 2 122 12 11 LEU HD2 H 0.943 0.05 2 123 12 11 LEU C C 174.563 0.1 1 124 12 11 LEU CA C 53.666 0.1 1 125 12 11 LEU CB C 46.289 0.1 1 126 12 11 LEU CG C 27.649 0.1 1 127 12 11 LEU CD1 C 22.628 0.1 2 128 12 11 LEU CD2 C 26.278 0.1 2 129 12 11 LEU N N 126.180 0.05 1 130 13 12 ASN H H 9.240 0.05 1 131 13 12 ASN HA H 4.857 0.05 1 132 13 12 ASN HB2 H 2.769 0.05 1 133 13 12 ASN HB3 H 2.769 0.05 1 134 13 12 ASN HD21 H 7.623 0.05 2 135 13 12 ASN HD22 H 6.832 0.05 2 136 13 12 ASN C C 173.997 0.1 1 137 13 12 ASN CA C 53.905 0.1 1 138 13 12 ASN CB C 39.714 0.1 1 139 13 12 ASN N N 127.598 0.05 1 140 13 12 ASN ND2 N 112.304 0.05 1 141 14 13 ASN H H 9.069 0.05 1 142 14 13 ASN HA H 4.415 0.05 1 143 14 13 ASN HB2 H 2.857 0.05 2 144 14 13 ASN HB3 H 2.726 0.05 2 145 14 13 ASN HD21 H 7.687 0.05 2 146 14 13 ASN HD22 H 7.138 0.05 2 147 14 13 ASN C C 171.197 0.1 1 148 14 13 ASN CA C 53.810 0.1 1 149 14 13 ASN CB C 38.438 0.1 1 150 14 13 ASN N N 117.034 0.05 1 151 14 13 ASN ND2 N 114.378 0.05 1 152 15 14 PRO HA H 4.083 0.05 1 153 15 14 PRO HB2 H 1.294 0.05 2 154 15 14 PRO HB3 H 1.262 0.05 2 155 15 14 PRO HG2 H 0.286 0.05 2 156 15 14 PRO HG3 H 1.026 0.05 2 157 15 14 PRO HD2 H 3.258 0.05 2 158 15 14 PRO HD3 H 3.461 0.05 2 159 15 14 PRO C C 178.085 0.1 1 160 15 14 PRO CA C 62.506 0.1 1 161 15 14 PRO CB C 33.584 0.1 1 162 15 14 PRO CG C 26.303 0.1 1 163 15 14 PRO CD C 50.273 0.1 1 164 16 15 LEU H H 8.888 0.05 1 165 16 15 LEU HA H 4.389 0.05 1 166 16 15 LEU HB2 H 1.709 0.05 2 167 16 15 LEU HB3 H 1.642 0.05 2 168 16 15 LEU HG H 1.710 0.05 1 169 16 15 LEU HD1 H 0.953 0.05 2 170 16 15 LEU HD2 H 0.856 0.05 2 171 16 15 LEU C C 177.063 0.1 1 172 16 15 LEU CA C 55.167 0.1 1 173 16 15 LEU CB C 43.510 0.1 1 174 16 15 LEU CG C 26.974 0.1 1 175 16 15 LEU CD1 C 25.216 0.1 2 176 16 15 LEU CD2 C 23.036 0.1 2 177 16 15 LEU N N 120.992 0.05 1 178 17 16 SER H H 7.403 0.05 1 179 17 16 SER HA H 4.958 0.05 1 180 17 16 SER HB2 H 3.852 0.05 2 181 17 16 SER HB3 H 3.768 0.05 2 182 17 16 SER C C 171.398 0.1 1 183 17 16 SER CA C 56.234 0.1 1 184 17 16 SER CB C 64.467 0.1 1 185 17 16 SER N N 112.950 0.05 1 186 18 17 PRO HA H 4.383 0.05 1 187 18 17 PRO HB2 H 2.089 0.05 2 188 18 17 PRO HB3 H 1.658 0.05 2 189 18 17 PRO HG2 H 1.843 0.05 2 190 18 17 PRO HG3 H 1.920 0.05 2 191 18 17 PRO HD2 H 3.622 0.05 2 192 18 17 PRO HD3 H 3.812 0.05 2 193 18 17 PRO C C 176.256 0.1 1 194 18 17 PRO CA C 62.893 0.1 1 195 18 17 PRO CB C 32.493 0.1 1 196 18 17 PRO CG C 27.447 0.1 1 197 18 17 PRO CD C 50.862 0.1 1 198 19 18 LEU H H 6.903 0.05 1 199 19 18 LEU HA H 4.422 0.05 1 200 19 18 LEU HB2 H 1.032 0.05 2 201 19 18 LEU HB3 H 1.032 0.05 2 202 19 18 LEU HG H 1.202 0.05 1 203 19 18 LEU HD1 H 0.162 0.05 2 204 19 18 LEU HD2 H 0.681 0.05 2 205 19 18 LEU C C 175.839 0.1 1 206 19 18 LEU CA C 53.337 0.1 1 207 19 18 LEU CB C 43.130 0.1 1 208 19 18 LEU CG C 26.668 0.1 1 209 19 18 LEU CD1 C 26.439 0.1 2 210 19 18 LEU CD2 C 22.851 0.1 2 211 19 18 LEU N N 119.628 0.05 1 212 20 19 SER H H 7.837 0.05 1 213 20 19 SER HA H 4.115 0.05 1 214 20 19 SER HB2 H 3.547 0.05 2 215 20 19 SER HB3 H 3.501 0.05 2 216 20 19 SER C C 172.160 0.1 1 217 20 19 SER CA C 56.214 0.1 1 218 20 19 SER CB C 65.386 0.1 1 219 20 19 SER N N 114.009 0.05 1 220 21 20 LEU H H 7.926 0.05 1 221 21 20 LEU HA H 4.122 0.05 1 222 21 20 LEU HB2 H 1.837 0.05 2 223 21 20 LEU HB3 H 1.029 0.05 2 224 21 20 LEU HG H 1.518 0.05 1 225 21 20 LEU HD1 H 0.748 0.05 2 226 21 20 LEU HD2 H 0.894 0.05 2 227 21 20 LEU C C 175.934 0.1 1 228 21 20 LEU CA C 54.907 0.1 1 229 21 20 LEU CB C 42.220 0.1 1 230 21 20 LEU CG C 25.811 0.1 1 231 21 20 LEU CD1 C 25.785 0.1 2 232 21 20 LEU CD2 C 26.303 0.1 2 233 21 20 LEU N N 121.784 0.05 1 234 22 21 HIS H H 8.064 0.05 1 235 22 21 HIS HA H 4.449 0.05 1 236 22 21 HIS HB2 H 3.400 0.05 2 237 22 21 HIS HB3 H 2.702 0.05 2 238 22 21 HIS HD2 H 7.236 0.05 1 239 22 21 HIS HE1 H 7.866 0.05 1 240 22 21 HIS C C 176.359 0.1 1 241 22 21 HIS CA C 57.444 0.1 1 242 22 21 HIS CB C 32.914 0.1 1 243 22 21 HIS CD2 C 119.468 0.1 1 244 22 21 HIS CE1 C 138.826 0.1 1 245 22 21 HIS N N 109.986 0.05 1 246 22 21 HIS ND1 N 152.697 0.05 1 247 22 21 HIS NE2 N 169.751 0.05 1 248 23 22 ASP H H 8.165 0.05 1 249 23 22 ASP HA H 4.401 0.05 1 250 23 22 ASP HB2 H 2.480 0.05 2 251 23 22 ASP HB3 H 2.480 0.05 2 252 23 22 ASP C C 176.143 0.1 1 253 23 22 ASP CA C 57.034 0.1 1 254 23 22 ASP CB C 41.134 0.1 1 255 23 22 ASP N N 125.466 0.05 1 256 24 23 SER H H 9.603 0.05 1 257 24 23 SER HA H 4.527 0.05 1 258 24 23 SER HB2 H 4.139 0.05 2 259 24 23 SER HB3 H 4.062 0.05 2 260 24 23 SER C C 175.948 0.1 1 261 24 23 SER CA C 59.695 0.1 1 262 24 23 SER CB C 63.804 0.1 1 263 24 23 SER N N 114.004 0.05 1 264 25 24 MET H H 8.572 0.05 1 265 25 24 MET HA H 4.875 0.05 1 266 25 24 MET HB2 H 2.404 0.05 2 267 25 24 MET HB3 H 1.933 0.05 2 268 25 24 MET HG2 H 2.581 0.05 2 269 25 24 MET HG3 H 2.878 0.05 2 270 25 24 MET HE H 2.033 0.05 2 271 25 24 MET C C 173.633 0.1 1 272 25 24 MET CA C 56.301 0.1 1 273 25 24 MET CB C 33.687 0.1 1 274 25 24 MET CG C 33.454 0.1 1 275 25 24 MET CE C 18.034 0.1 1 276 25 24 MET N N 124.271 0.05 1 277 26 25 LYS H H 9.552 0.05 1 278 26 25 LYS HA H 4.413 0.05 1 279 26 25 LYS HB2 H 1.661 0.05 2 280 26 25 LYS HB3 H 1.516 0.05 2 281 26 25 LYS HG2 H 1.515 0.05 2 282 26 25 LYS HG3 H 1.659 0.05 2 283 26 25 LYS HD2 H 1.830 0.05 2 284 26 25 LYS HD3 H 1.830 0.05 2 285 26 25 LYS HE2 H 3.045 0.05 2 286 26 25 LYS HE3 H 3.045 0.05 2 287 26 25 LYS C C 176.196 0.1 1 288 26 25 LYS CA C 57.383 0.1 1 289 26 25 LYS CB C 35.105 0.1 1 290 26 25 LYS CG C 25.015 0.1 1 291 26 25 LYS CD C 29.948 0.1 1 292 26 25 LYS CE C 42.230 0.1 1 293 26 25 LYS N N 122.076 0.05 1 294 27 26 TYR H H 8.318 0.05 1 295 27 26 TYR HA H 5.340 0.05 1 296 27 26 TYR HB2 H 3.437 0.05 2 297 27 26 TYR HB3 H 2.584 0.05 2 298 27 26 TYR HD1 H 6.935 0.05 3 299 27 26 TYR HD2 H 6.935 0.05 3 300 27 26 TYR HE1 H 6.704 0.05 3 301 27 26 TYR HE2 H 6.704 0.05 3 302 27 26 TYR C C 171.991 0.1 1 303 27 26 TYR CA C 57.278 0.1 1 304 27 26 TYR CB C 43.438 0.1 1 305 27 26 TYR CD1 C 132.971 0.1 3 306 27 26 TYR CE1 C 117.647 0.1 3 307 27 26 TYR N N 119.394 0.05 1 308 28 27 LEU H H 8.240 0.05 1 309 28 27 LEU HA H 5.166 0.05 1 310 28 27 LEU HB2 H 1.786 0.05 2 311 28 27 LEU HB3 H 1.614 0.05 2 312 28 27 LEU HG H 1.636 0.05 1 313 28 27 LEU HD1 H 0.979 0.05 2 314 28 27 LEU HD2 H 0.635 0.05 2 315 28 27 LEU C C 172.398 0.1 1 316 28 27 LEU CA C 54.060 0.1 1 317 28 27 LEU CB C 46.826 0.1 1 318 28 27 LEU CG C 28.823 0.1 1 319 28 27 LEU CD1 C 23.710 0.1 2 320 28 27 LEU CD2 C 25.992 0.1 1 321 28 27 LEU N N 128.850 0.05 1 322 29 28 VAL H H 8.990 0.05 1 323 29 28 VAL HA H 5.789 0.05 1 324 29 28 VAL HB H 2.066 0.05 1 325 29 28 VAL HG1 H 1.200 0.05 2 326 29 28 VAL HG2 H 1.015 0.05 2 327 29 28 VAL C C 172.981 0.1 1 328 29 28 VAL CA C 58.702 0.1 1 329 29 28 VAL CB C 34.207 0.1 1 330 29 28 VAL CG1 C 21.045 0.1 2 331 29 28 VAL CG2 C 21.576 0.1 2 332 29 28 VAL N N 124.696 0.05 1 333 30 29 TYR H H 8.886 0.05 1 334 30 29 TYR HA H 5.737 0.05 1 335 30 29 TYR HB2 H 3.401 0.05 2 336 30 29 TYR HB3 H 2.823 0.05 2 337 30 29 TYR HD1 H 6.740 0.05 3 338 30 29 TYR HD2 H 6.740 0.05 3 339 30 29 TYR HE1 H 5.793 0.05 3 340 30 29 TYR HE2 H 5.793 0.05 3 341 30 29 TYR C C 171.663 0.1 1 342 30 29 TYR CA C 56.710 0.1 1 343 30 29 TYR CB C 41.609 0.1 1 344 30 29 TYR CD1 C 132.598 0.1 3 345 30 29 TYR CE1 C 119.620 0.1 3 346 30 29 TYR N N 120.733 0.05 1 347 31 30 GLN H H 9.115 0.05 1 348 31 30 GLN HA H 5.067 0.05 1 349 31 30 GLN HB2 H 2.300 0.05 2 350 31 30 GLN HB3 H 1.996 0.05 2 351 31 30 GLN HG2 H 2.627 0.05 1 352 31 30 GLN HG3 H 2.627 0.05 1 353 31 30 GLN HE21 H 7.480 0.05 2 354 31 30 GLN HE22 H 6.774 0.05 2 355 31 30 GLN C C 173.912 0.1 1 356 31 30 GLN CA C 53.430 0.1 1 357 31 30 GLN CB C 31.402 0.1 1 358 31 30 GLN CG C 30.361 0.1 1 359 31 30 GLN N N 114.594 0.05 1 360 31 30 GLN NE2 N 112.097 0.05 1 361 32 31 THR H H 8.590 0.05 1 362 32 31 THR HA H 5.602 0.05 1 363 32 31 THR HB H 4.276 0.05 1 364 32 31 THR HG2 H 1.516 0.05 2 365 32 31 THR C C 174.521 0.1 1 366 32 31 THR CA C 62.168 0.1 1 367 32 31 THR CB C 69.132 0.1 1 368 32 31 THR CG2 C 24.655 0.1 1 369 32 31 THR N N 117.824 0.05 1 370 33 32 GLU H H 9.431 0.05 1 371 33 32 GLU HA H 5.031 0.05 1 372 33 32 GLU HB2 H 2.008 0.05 2 373 33 32 GLU HB3 H 1.307 0.05 2 374 33 32 GLU HG2 H 2.136 0.05 2 375 33 32 GLU HG3 H 2.241 0.05 2 376 33 32 GLU C C 174.199 0.1 1 377 33 32 GLU CA C 54.298 0.1 1 378 33 32 GLU CB C 34.058 0.1 1 379 33 32 GLU CG C 36.492 0.1 1 380 33 32 GLU N N 125.218 0.05 1 381 34 33 GLN H H 8.691 0.05 1 382 34 33 GLN HA H 4.501 0.05 1 383 34 33 GLN HB2 H 2.125 0.05 2 384 34 33 GLN HB3 H 2.000 0.05 2 385 34 33 GLN HG2 H 2.494 0.05 2 386 34 33 GLN HG3 H 2.494 0.05 2 387 34 33 GLN HE21 H 7.516 0.05 2 388 34 33 GLN HE22 H 6.772 0.05 2 389 34 33 GLN C C 176.138 0.1 1 390 34 33 GLN CA C 55.855 0.1 1 391 34 33 GLN CB C 30.808 0.1 1 392 34 33 GLN CG C 33.948 0.1 1 393 34 33 GLN N N 119.833 0.05 1 394 34 33 GLN NE2 N 112.845 0.05 1 395 35 34 GLY H H 8.508 0.05 1 396 35 34 GLY HA2 H 4.613 0.05 2 397 35 34 GLY HA3 H 3.830 0.05 2 398 35 34 GLY C C 174.383 0.1 1 399 35 34 GLY CA C 44.186 0.1 1 400 35 34 GLY N N 115.498 0.05 1 401 36 35 GLU H H 8.839 0.05 1 402 36 35 GLU HA H 4.288 0.05 1 403 36 35 GLU HB2 H 2.035 0.05 2 404 36 35 GLU HB3 H 2.035 0.05 2 405 36 35 GLU HG2 H 2.324 0.05 2 406 36 35 GLU HG3 H 2.324 0.05 2 407 36 35 GLU C C 177.209 0.1 1 408 36 35 GLU CA C 57.142 0.1 1 409 36 35 GLU CB C 30.363 0.1 1 410 36 35 GLU CG C 36.268 0.1 1 411 36 35 GLU N N 121.851 0.05 1 412 37 36 ALA H H 8.909 0.05 1 413 37 36 ALA HA H 4.263 0.05 1 414 37 36 ALA HB H 1.461 0.05 2 415 37 36 ALA C C 177.501 0.1 1 416 37 36 ALA CA C 52.814 0.1 1 417 37 36 ALA CB C 17.788 0.1 1 418 37 36 ALA N N 123.102 0.05 1 419 38 37 GLY H H 8.443 0.05 1 420 38 37 GLY HA2 H 4.210 0.05 2 421 38 37 GLY HA3 H 3.699 0.05 2 422 38 37 GLY C C 174.433 0.1 1 423 38 37 GLY CA C 45.423 0.1 1 424 38 37 GLY N N 106.562 0.05 1 425 39 38 ASN H H 8.098 0.05 1 426 39 38 ASN HA H 4.907 0.05 1 427 39 38 ASN HB2 H 2.999 0.05 2 428 39 38 ASN HB3 H 2.870 0.05 2 429 39 38 ASN HD21 H 7.647 0.05 2 430 39 38 ASN HD22 H 7.147 0.05 2 431 39 38 ASN C C 174.753 0.1 1 432 39 38 ASN CA C 53.386 0.1 1 433 39 38 ASN CB C 39.914 0.1 1 434 39 38 ASN N N 119.015 0.05 1 435 39 38 ASN ND2 N 115.094 0.05 1 436 40 39 ILE H H 8.411 0.05 1 437 40 39 ILE HA H 4.888 0.05 1 438 40 39 ILE HB H 1.859 0.05 1 439 40 39 ILE HG12 H 1.206 0.05 2 440 40 39 ILE HG13 H 1.427 0.05 2 441 40 39 ILE HG2 H 0.901 0.05 2 442 40 39 ILE HD1 H 0.850 0.05 2 443 40 39 ILE C C 175.248 0.1 1 444 40 39 ILE CA C 60.287 0.1 1 445 40 39 ILE CB C 41.111 0.1 1 446 40 39 ILE CG1 C 26.823 0.1 1 447 40 39 ILE CG2 C 18.410 0.1 1 448 40 39 ILE CD1 C 13.449 0.1 1 449 40 39 ILE N N 118.874 0.05 1 450 41 40 HIS H H 8.742 0.05 1 451 41 40 HIS HA H 5.432 0.05 1 452 41 40 HIS HB2 H 3.400 0.05 2 453 41 40 HIS HB3 H 2.994 0.05 2 454 41 40 HIS HD2 H 6.805 0.05 1 455 41 40 HIS HE1 H 7.964 0.05 1 456 41 40 HIS C C 175.404 0.1 1 457 41 40 HIS CA C 54.352 0.1 1 458 41 40 HIS CB C 33.287 0.1 1 459 41 40 HIS CD2 C 119.629 0.1 1 460 41 40 HIS CE1 C 137.196 0.1 1 461 41 40 HIS N N 116.811 0.05 1 462 41 40 HIS ND1 N 214.844 0.05 1 463 41 40 HIS NE2 N 183.383 0.05 1 464 42 41 PHE H H 8.935 0.05 1 465 42 41 PHE HA H 6.409 0.05 1 466 42 41 PHE HB2 H 3.338 0.05 2 467 42 41 PHE HB3 H 3.259 0.05 2 468 42 41 PHE HD1 H 7.270 0.05 3 469 42 41 PHE HD2 H 7.270 0.05 3 470 42 41 PHE HE1 H 7.583 0.05 3 471 42 41 PHE HE2 H 7.583 0.05 3 472 42 41 PHE HZ H 7.148 0.05 1 473 42 41 PHE C C 176.173 0.1 1 474 42 41 PHE CA C 52.993 0.1 1 475 42 41 PHE CB C 40.879 0.1 1 476 42 41 PHE CD1 C 130.058 0.1 1 477 42 41 PHE CE1 C 133.307 0.1 1 478 42 41 PHE CZ C 130.772 0.1 1 479 42 41 PHE N N 117.383 0.05 1 480 43 42 GLN H H 9.221 0.05 1 481 43 42 GLN HA H 4.961 0.05 1 482 43 42 GLN HB2 H 2.109 0.05 2 483 43 42 GLN HB3 H 2.008 0.05 2 484 43 42 GLN HG2 H 2.394 0.05 2 485 43 42 GLN HG3 H 2.559 0.05 2 486 43 42 GLN HE21 H 7.687 0.05 2 487 43 42 GLN HE22 H 6.634 0.05 2 488 43 42 GLN C C 174.718 0.1 1 489 43 42 GLN CA C 54.179 0.1 1 490 43 42 GLN CB C 32.275 0.1 1 491 43 42 GLN CG C 33.248 0.1 1 492 43 42 GLN N N 123.878 0.05 1 493 43 42 GLN NE2 N 112.441 0.05 1 494 44 43 GLY H H 7.787 0.05 1 495 44 43 GLY HA2 H 4.472 0.05 2 496 44 43 GLY HA3 H 4.472 0.05 2 497 44 43 GLY C C 171.982 0.1 1 498 44 43 GLY CA C 46.999 0.1 1 499 44 43 GLY N N 111.397 0.05 1 500 45 44 TYR H H 9.547 0.05 1 501 45 44 TYR HA H 5.811 0.05 1 502 45 44 TYR HB2 H 2.798 0.05 2 503 45 44 TYR HB3 H 2.798 0.05 2 504 45 44 TYR HD1 H 7.097 0.05 3 505 45 44 TYR HD2 H 7.097 0.05 3 506 45 44 TYR HE1 H 6.771 0.05 3 507 45 44 TYR HE2 H 6.771 0.05 3 508 45 44 TYR C C 175.889 0.1 1 509 45 44 TYR CA C 57.140 0.1 1 510 45 44 TYR CB C 42.318 0.1 1 511 45 44 TYR CD1 C 133.464 0.1 1 512 45 44 TYR CE1 C 117.844 0.1 1 513 45 44 TYR N N 121.095 0.05 1 514 46 45 ILE H H 9.162 0.05 1 515 46 45 ILE HA H 5.166 0.05 1 516 46 45 ILE HB H 1.710 0.05 1 517 46 45 ILE HG12 H 1.234 0.05 2 518 46 45 ILE HG13 H 1.897 0.05 2 519 46 45 ILE HG2 H 1.106 0.05 2 520 46 45 ILE HD1 H 0.631 0.05 2 521 46 45 ILE C C 175.860 0.1 1 522 46 45 ILE CA C 59.499 0.1 1 523 46 45 ILE CB C 45.012 0.1 1 524 46 45 ILE CG1 C 29.097 0.1 1 525 46 45 ILE CG2 C 18.928 0.1 1 526 46 45 ILE CD1 C 15.843 0.1 1 527 46 45 ILE N N 122.977 0.05 1 528 47 46 GLU HA H 5.298 0.05 1 529 47 46 GLU HB2 H 2.108 0.05 2 530 47 46 GLU HB3 H 2.108 0.05 2 531 47 46 GLU HG2 H 2.619 0.05 2 532 47 46 GLU HG3 H 2.619 0.05 2 533 47 46 GLU C C 176.682 0.1 1 534 47 46 GLU CA C 54.442 0.1 1 535 47 46 GLU CB C 32.426 0.1 1 536 47 46 GLU CG C 35.903 0.1 1 537 48 47 MET H H 9.717 0.05 1 538 48 47 MET HA H 5.270 0.05 1 539 48 47 MET HB2 H 2.566 0.05 2 540 48 47 MET HB3 H 2.358 0.05 2 541 48 47 MET HG2 H 2.509 0.05 2 542 48 47 MET HG3 H 2.509 0.05 2 543 48 47 MET HE H 1.952 0.05 2 544 48 47 MET C C 176.961 0.1 1 545 48 47 MET CA C 53.763 0.1 1 546 48 47 MET CB C 32.079 0.1 1 547 48 47 MET CG C 32.338 0.1 1 548 48 47 MET CE C 16.217 0.1 1 549 48 47 MET N N 125.727 0.05 1 550 49 48 LYS H H 8.023 0.05 1 551 49 48 LYS HA H 4.034 0.05 1 552 49 48 LYS HB2 H 1.970 0.05 2 553 49 48 LYS HB3 H 1.753 0.05 2 554 49 48 LYS HG2 H 1.255 0.05 2 555 49 48 LYS HG3 H 1.255 0.05 2 556 49 48 LYS HD2 H 1.742 0.05 2 557 49 48 LYS HD3 H 1.742 0.05 2 558 49 48 LYS HE2 H 3.003 0.05 2 559 49 48 LYS HE3 H 3.003 0.05 2 560 49 48 LYS C C 176.295 0.1 1 561 49 48 LYS CA C 60.378 0.1 1 562 49 48 LYS CB C 33.329 0.1 1 563 49 48 LYS CG C 28.041 0.1 1 564 49 48 LYS CD C 29.898 0.1 1 565 49 48 LYS CE C 42.428 0.1 1 566 49 48 LYS N N 118.308 0.05 1 567 50 49 LYS H H 8.197 0.05 1 568 50 49 LYS HA H 4.633 0.05 1 569 50 49 LYS HB2 H 1.848 0.05 2 570 50 49 LYS HB3 H 1.675 0.05 2 571 50 49 LYS HG2 H 1.367 0.05 2 572 50 49 LYS HG3 H 1.428 0.05 2 573 50 49 LYS HD2 H 1.734 0.05 2 574 50 49 LYS HD3 H 1.734 0.05 2 575 50 49 LYS HE2 H 3.016 0.05 2 576 50 49 LYS HE3 H 3.016 0.05 2 577 50 49 LYS C C 175.333 0.1 1 578 50 49 LYS CA C 53.822 0.1 1 579 50 49 LYS CB C 35.837 0.1 1 580 50 49 LYS CG C 24.317 0.1 1 581 50 49 LYS CD C 29.214 0.1 1 582 50 49 LYS CE C 41.737 0.1 1 583 50 49 LYS N N 116.417 0.05 1 584 51 50 ARG H H 8.635 0.05 1 585 51 50 ARG HA H 3.960 0.05 1 586 51 50 ARG HB2 H 1.721 0.05 2 587 51 50 ARG HB3 H 1.609 0.05 2 588 51 50 ARG HG2 H 1.570 0.05 2 589 51 50 ARG HG3 H 1.570 0.05 2 590 51 50 ARG HD2 H 3.104 0.05 2 591 51 50 ARG HD3 H 3.104 0.05 2 592 51 50 ARG C C 176.624 0.1 1 593 51 50 ARG CA C 58.263 0.1 1 594 51 50 ARG CB C 29.735 0.1 1 595 51 50 ARG CG C 25.129 0.1 1 596 51 50 ARG CD C 42.304 0.1 1 597 51 50 ARG N N 121.317 0.05 1 598 52 51 THR H H 6.997 0.05 1 599 52 51 THR HA H 4.693 0.05 1 600 52 51 THR HB H 3.934 0.05 1 601 52 51 THR HG2 H 1.350 0.05 2 602 52 51 THR C C 172.712 0.1 1 603 52 51 THR CA C 62.605 0.1 1 604 52 51 THR CB C 72.798 0.1 1 605 52 51 THR CG2 C 19.958 0.1 1 606 52 51 THR N N 117.065 0.05 1 607 53 52 SER H H 8.891 0.05 1 608 53 52 SER HA H 5.006 0.05 1 609 53 52 SER HB2 H 4.486 0.05 2 610 53 52 SER HB3 H 4.081 0.05 2 611 53 52 SER C C 174.445 0.1 1 612 53 52 SER CA C 57.182 0.1 1 613 53 52 SER CB C 66.124 0.1 1 614 53 52 SER N N 123.345 0.05 1 615 54 53 LEU H H 9.112 0.05 1 616 54 53 LEU HA H 3.390 0.05 1 617 54 53 LEU HB2 H 1.964 0.05 2 618 54 53 LEU HB3 H 1.866 0.05 2 619 54 53 LEU HG H 1.494 0.05 1 620 54 53 LEU HD1 H 1.038 0.05 2 621 54 53 LEU HD2 H 1.143 0.05 2 622 54 53 LEU C C 178.010 0.1 1 623 54 53 LEU CA C 58.498 0.1 1 624 54 53 LEU CB C 41.493 0.1 1 625 54 53 LEU CG C 27.516 0.1 1 626 54 53 LEU CD1 C 24.045 0.1 1 627 54 53 LEU CD2 C 26.069 0.1 1 628 54 53 LEU N N 122.705 0.05 1 629 55 54 ALA H H 8.268 0.05 1 630 55 54 ALA HA H 3.886 0.05 1 631 55 54 ALA HB H 1.380 0.05 2 632 55 54 ALA C C 180.947 0.1 1 633 55 54 ALA CA C 55.299 0.1 1 634 55 54 ALA CB C 18.208 0.1 1 635 55 54 ALA N N 119.194 0.05 1 636 56 55 GLY H H 7.896 0.05 1 637 56 55 GLY HA2 H 3.599 0.05 2 638 56 55 GLY HA3 H 3.480 0.05 2 639 56 55 GLY C C 176.520 0.1 1 640 56 55 GLY CA C 46.738 0.1 1 641 56 55 GLY N N 106.753 0.05 1 642 57 56 MET H H 7.483 0.05 1 643 57 56 MET HA H 3.900 0.05 1 644 57 56 MET HB2 H 0.530 0.05 2 645 57 56 MET HB3 H -0.443 0.05 2 646 57 56 MET HG2 H -0.405 0.05 2 647 57 56 MET HG3 H 1.309 0.05 2 648 57 56 MET HE H 1.372 0.05 2 649 57 56 MET C C 178.771 0.1 1 650 57 56 MET CA C 55.487 0.1 1 651 57 56 MET CB C 25.708 0.1 1 652 57 56 MET CG C 29.152 0.1 1 653 57 56 MET CE C 17.090 0.1 1 654 57 56 MET N N 123.042 0.05 1 655 58 57 LYS H H 7.981 0.05 1 656 58 57 LYS HA H 4.005 0.05 1 657 58 57 LYS HB2 H 1.869 0.05 2 658 58 57 LYS HB3 H 1.709 0.05 2 659 58 57 LYS HG2 H 1.666 0.05 2 660 58 57 LYS HG3 H 1.666 0.05 2 661 58 57 LYS HD2 H 1.798 0.05 2 662 58 57 LYS HD3 H 1.798 0.05 2 663 58 57 LYS HE2 H 3.024 0.05 2 664 58 57 LYS HE3 H 3.181 0.05 2 665 58 57 LYS C C 178.890 0.1 1 666 58 57 LYS CA C 59.073 0.1 1 667 58 57 LYS CB C 32.730 0.1 1 668 58 57 LYS CG C 26.032 0.1 1 669 58 57 LYS CD C 29.968 0.1 1 670 58 57 LYS CE C 42.132 0.1 1 671 58 57 LYS N N 118.493 0.05 1 672 59 58 LYS H H 6.934 0.05 1 673 59 58 LYS HA H 3.966 0.05 1 674 59 58 LYS HB2 H 1.768 0.05 2 675 59 58 LYS HB3 H 1.738 0.05 2 676 59 58 LYS HG2 H 1.395 0.05 2 677 59 58 LYS HG3 H 1.395 0.05 2 678 59 58 LYS HD2 H 1.639 0.05 2 679 59 58 LYS HD3 H 1.639 0.05 2 680 59 58 LYS HE2 H 2.952 0.05 2 681 59 58 LYS HE3 H 2.952 0.05 2 682 59 58 LYS C C 177.755 0.1 1 683 59 58 LYS CA C 57.936 0.1 1 684 59 58 LYS CB C 32.736 0.1 1 685 59 58 LYS CG C 25.119 0.1 1 686 59 58 LYS CD C 29.216 0.1 1 687 59 58 LYS CE C 42.123 0.1 1 688 59 58 LYS N N 114.928 0.05 1 689 60 59 LEU H H 7.161 0.05 1 690 60 59 LEU HA H 3.942 0.05 1 691 60 59 LEU HB2 H 1.701 0.05 2 692 60 59 LEU HB3 H 1.230 0.05 2 693 60 59 LEU HG H 1.569 0.05 1 694 60 59 LEU HD1 H 0.534 0.05 2 695 60 59 LEU HD2 H 0.191 0.05 2 696 60 59 LEU C C 178.138 0.1 1 697 60 59 LEU CA C 56.572 0.1 1 698 60 59 LEU CB C 42.468 0.1 1 699 60 59 LEU CG C 25.515 0.1 1 700 60 59 LEU CD1 C 25.577 0.1 1 701 60 59 LEU CD2 C 22.022 0.1 1 702 60 59 LEU N N 118.282 0.05 1 703 61 60 ILE H H 7.159 0.05 1 704 61 60 ILE HA H 4.207 0.05 1 705 61 60 ILE HB H 1.901 0.05 1 706 61 60 ILE HG12 H 0.803 0.05 2 707 61 60 ILE HG13 H 1.125 0.05 2 708 61 60 ILE HG2 H 0.621 0.05 2 709 61 60 ILE HD1 H 0.064 0.05 2 710 61 60 ILE C C 171.388 0.1 1 711 61 60 ILE CA C 58.526 0.1 1 712 61 60 ILE CB C 37.809 0.1 1 713 61 60 ILE CG1 C 25.201 0.1 1 714 61 60 ILE CG2 C 20.332 0.1 1 715 61 60 ILE CD1 C 13.006 0.1 1 716 61 60 ILE N N 114.354 0.05 1 717 62 61 PRO HA H 4.560 0.05 1 718 62 61 PRO HB2 H 2.347 0.05 2 719 62 61 PRO HB3 H 1.874 0.05 2 720 62 61 PRO HG2 H 1.932 0.05 2 721 62 61 PRO HG3 H 2.086 0.05 2 722 62 61 PRO HD2 H 3.295 0.05 2 723 62 61 PRO HD3 H 3.511 0.05 2 724 62 61 PRO C C 178.199 0.1 1 725 62 61 PRO CA C 64.278 0.1 1 726 62 61 PRO CB C 31.897 0.1 1 727 62 61 PRO CG C 27.596 0.1 1 728 62 61 PRO CD C 50.100 0.1 1 729 63 62 GLY H H 8.783 0.05 1 730 63 62 GLY HA2 H 4.208 0.05 2 731 63 62 GLY HA3 H 3.772 0.05 2 732 63 62 GLY C C 174.859 0.1 1 733 63 62 GLY CA C 42.875 0.1 1 734 63 62 GLY N N 110.892 0.05 1 735 64 63 ALA H H 7.694 0.05 1 736 64 63 ALA HA H 4.530 0.05 1 737 64 63 ALA HB H 0.926 0.05 2 738 64 63 ALA C C 176.242 0.1 1 739 64 63 ALA CA C 52.128 0.1 1 740 64 63 ALA CB C 19.376 0.1 1 741 64 63 ALA N N 122.839 0.05 1 742 65 64 HIS H H 8.765 0.05 1 743 65 64 HIS HA H 4.955 0.05 1 744 65 64 HIS HB2 H 3.176 0.05 2 745 65 64 HIS HB3 H 3.111 0.05 2 746 65 64 HIS HD2 H 7.120 0.05 2 747 65 64 HIS HE1 H 8.184 0.05 2 748 65 64 HIS C C 174.647 0.1 1 749 65 64 HIS CA C 55.108 0.1 1 750 65 64 HIS CB C 31.142 0.1 1 751 65 64 HIS CD2 C 119.508 0.1 1 752 65 64 HIS CE1 C 138.001 0.1 1 753 65 64 HIS N N 119.552 0.05 1 754 65 64 HIS ND1 N 211.661 0.05 1 755 65 64 HIS NE2 N 176.738 0.05 1 756 66 65 PHE H H 8.832 0.05 1 757 66 65 PHE HA H 5.600 0.05 1 758 66 65 PHE HB2 H 3.290 0.05 2 759 66 65 PHE HB3 H 2.716 0.05 2 760 66 65 PHE HD1 H 7.104 0.05 3 761 66 65 PHE HD2 H 7.104 0.05 3 762 66 65 PHE HE1 H 6.690 0.05 3 763 66 65 PHE HE2 H 6.690 0.05 3 764 66 65 PHE HZ H 6.836 0.05 1 765 66 65 PHE C C 175.762 0.1 1 766 66 65 PHE CA C 58.014 0.1 1 767 66 65 PHE CB C 43.522 0.1 1 768 66 65 PHE CD1 C 131.751 0.1 3 769 66 65 PHE CE1 C 131.369 0.1 3 770 66 65 PHE CZ C 131.107 0.1 1 771 66 65 PHE N N 124.631 0.05 1 772 67 66 GLU H H 9.324 0.05 1 773 67 66 GLU HA H 4.886 0.05 1 774 67 66 GLU HB2 H 2.104 0.05 2 775 67 66 GLU HB3 H 2.104 0.05 2 776 67 66 GLU HG2 H 2.369 0.05 2 777 67 66 GLU HG3 H 2.369 0.05 2 778 67 66 GLU C C 174.726 0.1 1 779 67 66 GLU CA C 55.552 0.1 1 780 67 66 GLU CB C 34.355 0.1 1 781 67 66 GLU CG C 36.258 0.1 1 782 67 66 GLU N N 119.294 0.05 1 783 68 67 LYS H H 8.951 0.05 1 784 68 67 LYS HA H 3.823 0.05 1 785 68 67 LYS HB2 H 1.350 0.05 2 786 68 67 LYS HB3 H 1.239 0.05 2 787 68 67 LYS HG2 H 0.564 0.05 2 788 68 67 LYS HG3 H 0.564 0.05 2 789 68 67 LYS HD2 H 1.473 0.05 2 790 68 67 LYS HD3 H 1.473 0.05 2 791 68 67 LYS HE2 H 2.869 0.05 2 792 68 67 LYS HE3 H 2.869 0.05 2 793 68 67 LYS C C 176.500 0.1 1 794 68 67 LYS CA C 57.023 0.1 1 795 68 67 LYS CB C 32.699 0.1 1 796 68 67 LYS CG C 24.921 0.1 1 797 68 67 LYS CD C 29.445 0.1 1 798 68 67 LYS CE C 42.066 0.1 1 799 68 67 LYS N N 127.048 0.05 1 800 69 68 ARG HA H 4.560 0.05 1 801 69 68 ARG HB2 H 1.787 0.05 2 802 69 68 ARG HB3 H 1.787 0.05 2 803 69 68 ARG HG2 H 1.625 0.05 2 804 69 68 ARG HG3 H 1.625 0.05 2 805 69 68 ARG HD2 H 3.138 0.05 2 806 69 68 ARG HD3 H 3.138 0.05 2 807 69 68 ARG C C 175.260 0.1 1 808 69 68 ARG CA C 55.245 0.1 1 809 69 68 ARG CB C 31.731 0.1 1 810 69 68 ARG CG C 27.306 0.1 1 811 69 68 ARG CD C 43.315 0.1 1 812 70 69 ARG H H 8.635 0.05 1 813 70 69 ARG HA H 4.680 0.05 1 814 70 69 ARG HB2 H 1.753 0.05 2 815 70 69 ARG HB3 H 1.753 0.05 2 816 70 69 ARG HG2 H 1.665 0.05 2 817 70 69 ARG HG3 H 1.665 0.05 2 818 70 69 ARG HD2 H 3.213 0.05 2 819 70 69 ARG HD3 H 3.213 0.05 2 820 70 69 ARG C C 176.407 0.1 1 821 70 69 ARG CA C 55.890 0.1 1 822 70 69 ARG CB C 31.480 0.1 1 823 70 69 ARG CG C 27.479 0.1 1 824 70 69 ARG CD C 43.463 0.1 1 825 70 69 ARG N N 124.825 0.05 1 826 71 70 GLY H H 8.459 0.05 1 827 71 70 GLY HA2 H 4.214 0.05 2 828 71 70 GLY HA3 H 4.113 0.05 2 829 71 70 GLY C C 173.815 0.1 1 830 71 70 GLY CA C 45.310 0.1 1 831 71 70 GLY N N 111.344 0.05 1 832 72 71 THR H H 8.416 0.05 1 833 72 71 THR HA H 4.532 0.05 1 834 72 71 THR HB H 4.397 0.05 1 835 72 71 THR HG2 H 1.239 0.05 2 836 72 71 THR C C 175.350 0.1 1 837 72 71 THR CA C 61.418 0.1 1 838 72 71 THR CB C 70.623 0.1 1 839 72 71 THR CG2 C 21.929 0.1 1 840 72 71 THR N N 113.326 0.05 1 841 73 72 GLN H H 8.922 0.05 1 842 73 72 GLN HA H 4.105 0.05 1 843 73 72 GLN HB2 H 2.142 0.05 2 844 73 72 GLN HB3 H 2.059 0.05 2 845 73 72 GLN HG2 H 2.401 0.05 2 846 73 72 GLN HG3 H 2.401 0.05 2 847 73 72 GLN HE21 H 7.757 0.05 2 848 73 72 GLN HE22 H 6.816 0.05 2 849 73 72 GLN C C 177.181 0.1 1 850 73 72 GLN CA C 58.045 0.1 1 851 73 72 GLN CB C 29.007 0.1 1 852 73 72 GLN CG C 33.965 0.1 1 853 73 72 GLN N N 122.735 0.05 1 854 73 72 GLN NE2 N 113.062 0.05 1 855 74 73 GLY H H 8.643 0.05 1 856 74 73 GLY HA2 H 4.002 0.05 2 857 74 73 GLY HA3 H 3.819 0.05 2 858 74 73 GLY C C 175.556 0.1 1 859 74 73 GLY CA C 46.058 0.1 1 860 74 73 GLY N N 109.366 0.05 1 861 75 74 GLU H H 7.985 0.05 1 862 75 74 GLU HA H 4.161 0.05 1 863 75 74 GLU HB2 H 1.989 0.05 2 864 75 74 GLU HB3 H 1.989 0.05 2 865 75 74 GLU HG2 H 2.289 0.05 2 866 75 74 GLU HG3 H 2.289 0.05 2 867 75 74 GLU C C 177.450 0.1 1 868 75 74 GLU CA C 57.474 0.1 1 869 75 74 GLU CB C 30.360 0.1 1 870 75 74 GLU CG C 36.442 0.1 1 871 75 74 GLU N N 121.375 0.05 1 872 76 75 ALA H H 8.147 0.05 1 873 76 75 ALA HA H 4.075 0.05 1 874 76 75 ALA HB H 1.128 0.05 2 875 76 75 ALA C C 178.804 0.1 1 876 76 75 ALA CA C 53.551 0.1 1 877 76 75 ALA CB C 18.480 0.1 1 878 76 75 ALA N N 124.043 0.05 1 879 77 76 ARG H H 8.222 0.05 1 880 77 76 ARG HA H 3.841 0.05 1 881 77 76 ARG HB2 H 1.760 0.05 2 882 77 76 ARG HB3 H 1.760 0.05 2 883 77 76 ARG HG2 H 1.720 0.05 2 884 77 76 ARG HG3 H 1.720 0.05 2 885 77 76 ARG HD2 H 3.057 0.05 2 886 77 76 ARG HD3 H 3.057 0.05 2 887 77 76 ARG C C 174.391 0.1 1 888 77 76 ARG CA C 58.199 0.1 1 889 77 76 ARG CB C 30.371 0.1 1 890 77 76 ARG CG C 30.371 0.1 1 891 77 76 ARG CD C 43.546 0.1 1 892 77 76 ARG N N 120.186 0.05 1 893 78 77 ALA H H 7.922 0.05 1 894 78 77 ALA HA H 4.195 0.05 1 895 78 77 ALA HB H 1.321 0.05 2 896 78 77 ALA C C 178.043 0.1 1 897 78 77 ALA CA C 53.004 0.1 1 898 78 77 ALA CB C 18.570 0.1 1 899 78 77 ALA N N 122.943 0.05 1 900 79 78 TYR H H 7.764 0.05 1 901 79 78 TYR HA H 4.293 0.05 1 902 79 78 TYR HB2 H 2.834 0.05 2 903 79 78 TYR HB3 H 2.677 0.05 2 904 79 78 TYR HD1 H 6.861 0.05 3 905 79 78 TYR HD2 H 6.861 0.05 3 906 79 78 TYR HE1 H 6.736 0.05 3 907 79 78 TYR HE2 H 6.736 0.05 3 908 79 78 TYR C C 178.889 0.1 1 909 79 78 TYR CA C 58.649 0.1 1 910 79 78 TYR CB C 38.789 0.1 1 911 79 78 TYR CD1 C 132.971 0.1 3 912 79 78 TYR CE1 C 118.176 0.1 3 913 79 78 TYR N N 118.794 0.05 1 914 80 79 SER H H 7.935 0.05 1 915 80 79 SER HA H 4.338 0.05 1 916 80 79 SER HB2 H 3.882 0.05 2 917 80 79 SER HB3 H 3.882 0.05 2 918 80 79 SER CA C 59.044 0.1 1 919 80 79 SER CB C 64.521 0.1 1 920 80 79 SER N N 115.389 0.05 1 921 81 80 MET HA H 4.623 0.05 1 922 81 80 MET HB2 H 1.915 0.05 2 923 81 80 MET HB3 H 1.915 0.05 2 924 81 80 MET HG2 H 2.389 0.05 2 925 81 80 MET HG3 H 2.500 0.05 2 926 81 80 MET HE H 2.057 0.05 2 927 81 80 MET C C 175.898 0.1 1 928 81 80 MET CA C 54.213 0.1 1 929 81 80 MET CB C 33.627 0.1 1 930 81 80 MET CG C 32.158 0.1 1 931 81 80 MET CE C 17.502 0.1 1 932 82 81 LYS HA H 4.274 0.05 1 933 82 81 LYS HB2 H 1.893 0.05 2 934 82 81 LYS HB3 H 1.893 0.05 2 935 82 81 LYS HG2 H 1.447 0.05 2 936 82 81 LYS HG3 H 1.447 0.05 2 937 82 81 LYS HD2 H 1.718 0.05 2 938 82 81 LYS HD3 H 1.718 0.05 2 939 82 81 LYS HE2 H 3.059 0.05 2 940 82 81 LYS HE3 H 3.059 0.05 2 941 82 81 LYS C C 177.513 0.1 1 942 82 81 LYS CA C 56.731 0.1 1 943 82 81 LYS CB C 32.786 0.1 1 944 82 81 LYS CG C 24.646 0.1 1 945 82 81 LYS CD C 29.218 0.1 1 946 82 81 LYS CE C 42.068 0.1 1 947 83 82 GLU H H 8.819 0.05 1 948 83 82 GLU HA H 4.047 0.05 1 949 83 82 GLU HB2 H 2.105 0.05 2 950 83 82 GLU HB3 H 2.050 0.05 2 951 83 82 GLU HG2 H 2.288 0.05 1 952 83 82 GLU HG3 H 2.288 0.05 1 953 83 82 GLU C C 178.789 0.1 1 954 83 82 GLU CA C 58.440 0.1 1 955 83 82 GLU CB C 30.404 0.1 1 956 83 82 GLU CG C 36.573 0.1 1 957 83 82 GLU N N 121.561 0.05 1 958 84 83 ASP H H 8.634 0.05 1 959 84 83 ASP HA H 4.348 0.05 1 960 84 83 ASP HB2 H 2.743 0.05 2 961 84 83 ASP HB3 H 2.691 0.05 2 962 84 83 ASP C C 177.244 0.1 1 963 84 83 ASP CA C 56.947 0.1 1 964 84 83 ASP CB C 40.332 0.1 1 965 84 83 ASP N N 116.867 0.05 1 966 85 84 THR H H 7.565 0.05 1 967 85 84 THR HA H 4.453 0.05 1 968 85 84 THR HB H 4.597 0.05 1 969 85 84 THR HG2 H 1.161 0.05 2 970 85 84 THR C C 174.365 0.1 1 971 85 84 THR CA C 60.671 0.1 1 972 85 84 THR CB C 68.676 0.1 1 973 85 84 THR CG2 C 22.589 0.1 1 974 85 84 THR N N 107.044 0.05 1 975 86 85 ARG H H 7.017 0.05 1 976 86 85 ARG HA H 4.029 0.05 1 977 86 85 ARG HB2 H 1.891 0.05 2 978 86 85 ARG HB3 H 1.891 0.05 2 979 86 85 ARG HG2 H 1.184 0.05 2 980 86 85 ARG HG3 H 1.184 0.05 2 981 86 85 ARG HD2 H 2.854 0.05 2 982 86 85 ARG HD3 H 2.971 0.05 2 983 86 85 ARG C C 176.115 0.1 1 984 86 85 ARG CA C 57.995 0.1 1 985 86 85 ARG CB C 31.165 0.1 1 986 86 85 ARG CG C 26.379 0.1 1 987 86 85 ARG CD C 43.445 0.1 1 988 86 85 ARG N N 123.036 0.05 1 989 87 86 LEU H H 9.466 0.05 1 990 87 86 LEU HA H 4.605 0.05 1 991 87 86 LEU HB2 H 1.637 0.05 2 992 87 86 LEU HB3 H 1.519 0.05 2 993 87 86 LEU HG H 1.663 0.05 1 994 87 86 LEU HD1 H 0.911 0.05 2 995 87 86 LEU HD2 H 0.926 0.05 2 996 87 86 LEU C C 176.654 0.1 1 997 87 86 LEU CA C 55.784 0.1 1 998 87 86 LEU CB C 44.194 0.1 1 999 87 86 LEU CG C 26.956 0.1 1 1000 87 86 LEU CD1 C 25.232 0.1 1 1001 87 86 LEU CD2 C 23.672 0.1 1 1002 87 86 LEU N N 128.611 0.05 1 1003 88 87 GLU H H 7.702 0.05 1 1004 88 87 GLU HA H 4.497 0.05 1 1005 88 87 GLU HB2 H 2.441 0.05 2 1006 88 87 GLU HB3 H 2.157 0.05 2 1007 88 87 GLU HG2 H 2.490 0.05 2 1008 88 87 GLU HG3 H 2.410 0.05 2 1009 88 87 GLU C C 173.520 0.1 1 1010 88 87 GLU CA C 55.034 0.1 1 1011 88 87 GLU CB C 34.041 0.1 1 1012 88 87 GLU CG C 37.026 0.1 1 1013 88 87 GLU N N 117.045 0.05 1 1014 89 88 GLY H H 8.215 0.05 1 1015 89 88 GLY HA2 H 3.133 0.05 2 1016 89 88 GLY HA3 H 1.437 0.05 2 1017 89 88 GLY C C 171.642 0.1 1 1018 89 88 GLY CA C 40.857 0.1 1 1019 89 88 GLY N N 110.395 0.05 1 1020 90 89 PRO HA H 4.469 0.05 1 1021 90 89 PRO HB2 H 2.219 0.05 2 1022 90 89 PRO HB3 H 1.696 0.05 2 1023 90 89 PRO HG2 H 1.695 0.05 2 1024 90 89 PRO HG3 H 1.803 0.05 2 1025 90 89 PRO HD2 H 3.195 0.05 2 1026 90 89 PRO HD3 H 3.393 0.05 2 1027 90 89 PRO C C 174.833 0.1 1 1028 90 89 PRO CA C 61.672 0.1 1 1029 90 89 PRO CB C 36.076 0.1 1 1030 90 89 PRO CG C 24.531 0.1 1 1031 90 89 PRO CD C 50.221 0.1 1 1032 91 90 TRP H H 8.886 0.05 1 1033 91 90 TRP HA H 4.503 0.05 1 1034 91 90 TRP HB2 H 2.906 0.05 2 1035 91 90 TRP HB3 H 2.552 0.05 2 1036 91 90 TRP HD1 H 7.240 0.05 1 1037 91 90 TRP HE1 H 10.076 0.05 1 1038 91 90 TRP HE3 H 6.818 0.05 1 1039 91 90 TRP HZ2 H 7.410 0.05 4 1040 91 90 TRP HZ3 H 6.874 0.05 4 1041 91 90 TRP HH2 H 7.173 0.05 1 1042 91 90 TRP C C 173.070 0.1 1 1043 91 90 TRP CA C 59.025 0.1 1 1044 91 90 TRP CB C 30.404 0.1 1 1045 91 90 TRP CD1 C 126.867 0.1 1 1046 91 90 TRP CE3 C 118.277 0.1 1 1047 91 90 TRP CZ2 C 113.899 0.1 1 1048 91 90 TRP CZ3 C 121.615 0.1 1 1049 91 90 TRP CH2 C 124.554 0.1 1 1050 91 90 TRP N N 121.385 0.05 1 1051 91 90 TRP NE1 N 129.072 0.05 1 1052 92 91 GLU H H 7.917 0.05 1 1053 92 91 GLU HA H 5.208 0.05 1 1054 92 91 GLU HB2 H 1.947 0.05 2 1055 92 91 GLU HB3 H 1.759 0.05 2 1056 92 91 GLU HG2 H 2.165 0.05 2 1057 92 91 GLU HG3 H 2.165 0.05 2 1058 92 91 GLU C C 174.258 0.1 1 1059 92 91 GLU CA C 54.453 0.1 1 1060 92 91 GLU CB C 34.000 0.1 1 1061 92 91 GLU CG C 36.720 0.1 1 1062 92 91 GLU N N 120.919 0.05 1 1063 93 92 TYR H H 9.435 0.05 1 1064 93 92 TYR HA H 4.989 0.05 1 1065 93 92 TYR HB2 H 3.328 0.05 2 1066 93 92 TYR HB3 H 2.664 0.05 2 1067 93 92 TYR HD1 H 7.136 0.05 3 1068 93 92 TYR HD2 H 7.136 0.05 3 1069 93 92 TYR HE1 H 6.860 0.05 3 1070 93 92 TYR HE2 H 6.860 0.05 3 1071 93 92 TYR C C 174.235 0.1 1 1072 93 92 TYR CA C 56.360 0.1 1 1073 93 92 TYR CB C 44.416 0.1 1 1074 93 92 TYR CD1 C 133.543 0.1 3 1075 93 92 TYR CE1 C 117.983 0.1 3 1076 93 92 TYR N N 122.971 0.05 1 1077 94 93 GLY H H 8.771 0.05 1 1078 94 93 GLY HA2 H 4.940 0.05 2 1079 94 93 GLY HA3 H 3.899 0.05 2 1080 94 93 GLY C C 173.918 0.1 1 1081 94 93 GLY CA C 44.799 0.1 1 1082 94 93 GLY N N 108.241 0.05 1 1083 95 94 GLU H H 8.239 0.05 1 1084 95 94 GLU HA H 4.413 0.05 1 1085 95 94 GLU HB2 H 2.092 0.05 2 1086 95 94 GLU HB3 H 2.022 0.05 2 1087 95 94 GLU HG2 H 2.248 0.05 2 1088 95 94 GLU HG3 H 2.248 0.05 2 1089 95 94 GLU C C 180.337 0.1 1 1090 95 94 GLU CA C 57.902 0.1 1 1091 95 94 GLU CB C 32.340 0.1 1 1092 95 94 GLU CG C 36.301 0.1 1 1093 95 94 GLU N N 124.885 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 70 '71,1039,1040' stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name FBNYV_M-Rep_(2-95) _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 GLN H 3 GLN HA 8.64 . . 1.00 2 3JHNHA 5 ILE H 5 ILE HA 7.64 . . 1.00 3 3JHNHA 7 TRP H 7 TRP HA 9.11 . . 1.00 4 3JHNHA 8 CYS H 8 CYS HA 8.63 . . 1.00 5 3JHNHA 9 PHE H 9 PHE HA 10.48 . . 1.00 6 3JHNHA 10 THR H 10 THR HA 9.41 . . 1.00 7 3JHNHA 11 LEU H 11 LEU HA 9.28 . . 1.00 8 3JHNHA 12 ASN H 12 ASN HA 6.33 . . 1.00 9 3JHNHA 13 ASN H 13 ASN HA 6.36 . . 1.00 10 3JHNHA 16 SER H 16 SER HA 7.42 . . 1.00 11 3JHNHA 18 LEU H 18 LEU HA 8.49 . . 1.00 12 3JHNHA 19 SER H 19 SER HA 9.63 . . 1.00 13 3JHNHA 20 LEU H 20 LEU HA 5.30 . . 1.00 14 3JHNHA 22 ASP H 22 ASP HA 3.29 . . 1.00 15 3JHNHA 23 SER H 23 SER HA 7.11 . . 1.00 16 3JHNHA 24 MET H 24 MET HA 7.92 . . 1.00 17 3JHNHA 25 LYS H 25 LYS HA 9.13 . . 1.00 18 3JHNHA 26 TYR H 26 TYR HA 8.15 . . 1.00 19 3JHNHA 27 LEU H 27 LEU HA 8.05 . . 1.00 20 3JHNHA 28 VAL H 28 VAL HA 8.86 . . 1.00 21 3JHNHA 30 GLN H 30 GLN HA 7.94 . . 1.00 22 3JHNHA 31 THR H 31 THR HA 9.22 . . 1.00 23 3JHNHA 32 GLU H 32 GLU HA 9.65 . . 1.00 24 3JHNHA 33 GLN H 33 GLN HA 6.98 . . 1.00 25 3JHNHA 34 GLY H 34 GLY HA 8.60 . . 1.00 26 3JHNHA 35 GLU H 35 GLU HA 5.67 . . 1.00 27 3JHNHA 37 GLY H 37 GLY HA 6.75 . . 1.00 28 3JHNHA 37 GLY H 37 GLY HA 5.39 . . 1.00 29 3JHNHA 38 ASN H 38 ASN HA 7.13 . . 1.00 30 3JHNHA 39 ILE H 39 ILE HA 8.86 . . 1.00 31 3JHNHA 40 HIS H 40 HIS HA 8.44 . . 1.00 32 3JHNHA 41 PHE H 41 PHE HA 9.20 . . 1.00 33 3JHNHA 42 GLN H 42 GLN HA 9.09 . . 1.00 34 3JHNHA 44 TYR H 44 TYR HA 8.84 . . 1.00 35 3JHNHA 48 LYS H 48 LYS HA 4.91 . . 1.00 36 3JHNHA 49 LYS H 49 LYS HA 9.36 . . 1.00 37 3JHNHA 54 ALA H 54 ALA HA 3.66 . . 1.00 38 3JHNHA 55 GLY H 55 GLY HA 7.49 . . 1.00 39 3JHNHA 56 MET H 56 MET HA 5.39 . . 1.00 40 3JHNHA 57 LYS H 57 LYS HA 3.90 . . 1.00 41 3JHNHA 58 LYS H 58 LYS HA 5.91 . . 1.00 42 3JHNHA 59 LEU H 59 LEU HA 7.04 . . 1.00 43 3JHNHA 60 ILE H 60 ILE HA 9.89 . . 1.00 44 3JHNHA 62 GLY H 62 GLY HA 7.13 . . 1.00 45 3JHNHA 62 GLY H 62 GLY HA 5.50 . . 1.00 46 3JHNHA 63 ALA H 63 ALA HA 5.96 . . 1.00 47 3JHNHA 64 HIS H 64 HIS HA 9.40 . . 1.00 48 3JHNHA 65 PHE H 65 PHE HA 9.44 . . 1.00 49 3JHNHA 66 GLU H 66 GLU HA 8.63 . . 1.00 50 3JHNHA 67 LYS H 67 LYS HA 5.27 . . 1.00 51 3JHNHA 69 ARG H 69 ARG HA 8.04 . . 1.00 52 3JHNHA 70 GLY H 70 GLY HA 8.04 . . 1.00 53 3JHNHA 71 THR H 71 THR HA 7.61 . . 1.00 54 3JHNHA 73 GLY H 73 GLY HA 8.63 . . 1.00 55 3JHNHA 74 GLU H 74 GLU HA 6.54 . . 1.00 56 3JHNHA 75 ALA H 75 ALA HA 5.45 . . 1.00 57 3JHNHA 76 ARG H 76 ARG HA 5.28 . . 1.00 58 3JHNHA 78 TYR H 78 TYR HA 8.22 . . 1.00 59 3JHNHA 82 GLU H 82 GLU HA 5.62 . . 1.00 60 3JHNHA 83 ASP H 83 ASP HA 4.14 . . 1.00 61 3JHNHA 85 ARG H 85 ARG HA 4.55 . . 1.00 62 3JHNHA 86 LEU H 86 LEU HA 10.12 . . 1.00 63 3JHNHA 87 GLU H 87 GLU HA 7.25 . . 1.00 64 3JHNHA 88 GLY H 88 GLY HA 7.45 . . 1.00 65 3JHNHA 90 TRP H 90 TRP HA 9.92 . . 1.00 66 3JHNHA 91 GLU H 91 GLU HA 9.64 . . 1.00 67 3JHNHA 92 TYR H 92 TYR HA 9.69 . . 1.00 68 3JHNHA 93 GLY H 93 GLY HA 6.71 . . 1.00 69 3JHNHA 93 GLY H 93 GLY HA 4.89 . . 1.00 70 3JHNHA 94 GLU H 94 GLU HA 7.94 . . 1.00 stop_ save_ save_heteronucl_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name FBNYV_M-Rep_(2-95) _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type Ixnoe/Iref _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.557518608707666 0.0296594356106044 5 ILE 0.866200687396572 0.0229651281443935 7 TRP 1.00091275853886 0.0387427424926328 8 CYS 1.17294633984763 0.0957289692784288 12 ASN 0.854353648118107 0.0189379271528053 13 ASN 0.877911675223427 0.0237216090689265 15 LEU 0.866786685072651 0.0141251315295137 18 LEU 0.835354775848245 0.0198372522353358 19 SER 0.713903512557176 0.0144599531453448 20 LEU 0.81755457115379 0.0141163390021736 22 ASP 0.760367576019057 0.0138974702484075 23 SER 0.889761121877926 0.0218605261852876 24 MET 0.928941611733443 0.0150289907161824 25 LYS 0.907583051332158 0.0241369625116578 26 TYR 0.87655589189898 0.0217982226075208 28 VAL 1.0846883136022 0.0543540218910421 31 THR 2.31454523936328 0.111900093838309 33 GLN 0.800294718187772 0.0185038088543704 34 GLY 0.711376028093522 0.017011570181394 35 GLU 0.598352158018224 0.0136256042364164 36 ALA 0.663161237637238 0.0163312245878081 37 GLY 0.577740622048829 0.0134096856194073 38 ASN 0.641628428129335 0.00950921220980727 39 ILE 0.703956961589668 0.0166139271616336 41 PHE 0.851518969896241 0.0193945493771008 42 GLN 0.859774402896119 0.021833338711732 43 GLY 1.11322744200655 0.0503574115770122 45 ILE 1.35755603759942 0.0831249984454607 47 MET 1.55141803089693 0.319191561206352 49 LYS 0.873467628154883 0.015610906727028 50 ARG 0.992608895604757 0.0347134786270817 51 THR -0.0583941605839416 -0.185890787095021 52 SER 0.993611001817398 0.039618433405661 53 LEU 0.950623021655027 0.0259962179478986 54 ALA 0.900290134372452 0.010685917721903 55 GLY 0.861381645028087 0.0147298121724944 56 MET 0.891199478981287 0.0152158419104358 57 LYS 0.913361332525577 0.0138283265055919 62 GLY 0.772216509533308 0.0234793461305147 63 ALA 0.839806042939627 0.0109803924618866 64 HIS 0.946442651195842 0.0201039177440422 66 GLU 0.888368241597662 0.0195461633302941 67 LYS 0.994451376146789 0.0310523790917056 71 THR 0.675961329749044 0.0302306928944742 72 GLN 0.806767003021492 0.0549368490942273 75 ALA 0.752263556954729 0.0166455829966731 78 TYR 0.864779500819302 0.0470942205721816 79 SER 0.999557277255119 0.234737223814252 82 GLU 0.774074570124558 0.0195428445286053 83 ASP 0.810415720259519 0.0224893803169286 84 THR 1.07738495532712 0.105914483826877 85 ARG 0.874387519109404 0.019526356058299 86 LEU 0.923267112893236 0.041707812341309 88 GLY 0.818401519074745 0.0139413956485524 90 TRP 0.860097777522651 0.0189288872932965 91 GLU 0.831375313973472 0.0171919401021441 92 TYR 0.848297881520473 0.0282896565952827 93 GLY 0.788163726134506 0.0160920116781249 94 GLU 0.559394571513914 0.00841617241722834 stop_ save_