data_30172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Recombinant cytotoxin-I from the venom of cobra N. oxiana ; _BMRB_accession_number 30172 _BMRB_flat_file_name bmr30172.str _Entry_type original _Submission_date 2016-09-07 _Accession_date 2016-09-07 _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 Dubovskii P. V. . 2 Dubinnyi M. A. . 3 Shulepko M. A. . 4 Lyukmanova E. N. . 5 Dolgikh D. A. . 6 Kirpichnikov M. P. . 7 Efremov R. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 383 "13C chemical shifts" 285 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-28 update author 'update entry citation' 2017-09-26 update author 'update Thiol state' 2017-09-15 original author 'original release' stop_ _Original_release_date 2017-09-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They? ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28749688 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubovskii Peter V. . 2 Dubinnyi Maxim A. . 3 Konshina Anastasia G. . 4 Kazakova Ekaterina D. . 5 Sorokoumova Galina M. . 6 Ilyasova Tatyana M. . 7 Shulepko Mikhail A. . 8 Chertkova Rita V. . 9 Lyukmanova Ekaterina N. . 10 Dolgikh Dmitry A. . 11 Arseniev Alexander S. . 12 Efremov Roman G. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 34 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4468 _Page_last 4477 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytotoxin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6962.535 _Mol_thiol_state 'all disulfide bound' _Details ; This toxin features the presence of an additional Met-residue at the N-terminus, compared to the native toxin, isolated from cobra venom ; ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MLKCNKLVPIAYKTCPEGKN LCYKMFMMSDLTIPVKRGCI DVCPKNSLLVKYVCCNTDRC N ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 LEU 3 2 LYS 4 3 CYS 5 4 ASN 6 5 LYS 7 6 LEU 8 7 VAL 9 8 PRO 10 9 ILE 11 10 ALA 12 11 TYR 13 12 LYS 14 13 THR 15 14 CYS 16 15 PRO 17 16 GLU 18 17 GLY 19 18 LYS 20 19 ASN 21 20 LEU 22 21 CYS 23 22 TYR 24 23 LYS 25 24 MET 26 25 PHE 27 26 MET 28 27 MET 29 28 SER 30 29 ASP 31 30 LEU 32 31 THR 33 32 ILE 34 33 PRO 35 34 VAL 36 35 LYS 37 36 ARG 38 37 GLY 39 38 CYS 40 39 ILE 41 40 ASP 42 41 VAL 43 42 CYS 44 43 PRO 45 44 LYS 46 45 ASN 47 46 SER 48 47 LEU 49 48 LEU 50 49 VAL 51 50 LYS 52 51 TYR 53 52 VAL 54 53 CYS 55 54 CYS 56 55 ASN 57 56 THR 58 57 ASP 59 58 ARG 60 59 CYS 61 60 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Central Asian cobra' 8657 Eukaryota Metazoa Naja oxiana 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) pET-22b(+) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM U-99% 13C; U-99% 15N recombinant cytotoxin-I, 95 v/v non-labeled H2O, 5 v/v 99.9% 2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 5 v/v '[U-99.9% 2H]' H2O 95 v/v 'natural abundance' HCl 1 uM 'natural abundance' NaOH 3 uM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Rosetta _Version 3.3 loop_ _Vendor _Address _Electronic_address 'David Baker, University of Washington' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 2.0.a loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_1D-watergate_10 _Saveframe_category NMR_applied_experiment _Experiment_name 1D-watergate _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH pressure 101325 100 Pa temperature 303 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'indirect referencing was used' 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 _Reference_correction_type water C 13 protons ppm 4.75 internal indirect . . . 0.25144953 'no correction applied' water H 1 protons ppm 4.75 internal direct . . . 1 'no correction applied' water N 15 protons ppm 4.75 internal indirect . . . 0.10132912 'no correction applied' 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(COCA)CB' '3D HCCH-TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' 1D-watergate stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 0 1 MET HA H 4.0730 0.0200 1 2 0 1 MET HB2 H 2.6090 0.0200 2 3 0 1 MET HB3 H 2.6090 0.0200 2 4 0 1 MET HG2 H 2.0290 0.0200 1 5 0 1 MET HG3 H 2.1310 0.0200 1 6 0 1 MET HE H 2.0790 0.0200 1 7 0 1 MET C C 169.0010 0.3000 1 8 0 1 MET CA C 52.6540 0.3000 1 9 0 1 MET CB C 28.9160 0.3000 1 10 0 1 MET CG C 30.5710 0.3000 1 11 0 1 MET CE C 14.3260 0.3000 1 12 1 2 LEU H H 8.6280 0.0200 1 13 1 2 LEU HA H 4.4870 0.0200 1 14 1 2 LEU HB2 H 1.3970 0.0200 1 15 1 2 LEU HB3 H 1.4750 0.0200 1 16 1 2 LEU HG H 1.3510 0.0200 1 17 1 2 LEU HD1 H 0.7320 0.0200 1 18 1 2 LEU HD2 H 0.7890 0.0200 1 19 1 2 LEU C C 171.3000 0.3000 1 20 1 2 LEU CA C 52.5040 0.3000 1 21 1 2 LEU CB C 42.4260 0.3000 1 22 1 2 LEU CG C 29.7790 0.3000 1 23 1 2 LEU CD1 C 21.2350 0.3000 1 24 1 2 LEU CD2 C 19.6490 0.3000 1 25 1 2 LEU N N 128.1900 0.3000 1 26 2 3 LYS H H 8.0960 0.0200 1 27 2 3 LYS HA H 5.2410 0.0200 1 28 2 3 LYS HB2 H 1.3750 0.0200 1 29 2 3 LYS HB3 H 1.4150 0.0200 1 30 2 3 LYS HG2 H 1.2690 0.0200 1 31 2 3 LYS HG3 H 1.3000 0.0200 1 32 2 3 LYS HD2 H 1.1760 0.0200 1 33 2 3 LYS HD3 H 1.2020 0.0200 1 34 2 3 LYS HE2 H 2.7710 0.0200 1 35 2 3 LYS HE3 H 2.8340 0.0200 1 36 2 3 LYS C C 173.4700 0.3000 1 37 2 3 LYS CA C 51.6660 0.3000 1 38 2 3 LYS CB C 32.8790 0.3000 1 39 2 3 LYS CG C 21.9600 0.3000 1 40 2 3 LYS CD C 26.7810 0.3000 1 41 2 3 LYS CE C 38.9630 0.3000 1 42 2 3 LYS N N 122.7700 0.3000 1 43 3 4 CYS H H 8.6570 0.0200 1 44 3 4 CYS HA H 5.0730 0.0200 1 45 3 4 CYS HB2 H 2.4180 0.0200 1 46 3 4 CYS HB3 H 2.7890 0.0200 1 47 3 4 CYS C C 171.8500 0.3000 1 48 3 4 CYS CA C 49.3450 0.3000 1 49 3 4 CYS CB C 38.3900 0.3000 1 50 3 4 CYS N N 117.2230 0.3000 1 51 4 5 ASN H H 9.5850 0.0200 1 52 4 5 ASN HA H 4.8790 0.0200 1 53 4 5 ASN HB2 H 2.2420 0.0200 1 54 4 5 ASN HB3 H 2.6610 0.0200 1 55 4 5 ASN HD21 H 7.5370 0.0200 1 56 4 5 ASN HD22 H 6.5900 0.0200 1 57 4 5 ASN C C 173.1600 0.3000 1 58 4 5 ASN CA C 51.9960 0.3000 1 59 4 5 ASN CB C 36.0530 0.3000 1 60 4 5 ASN N N 121.8720 0.3000 1 61 4 5 ASN ND2 N 115.0490 0.3000 1 62 5 6 LYS H H 7.8120 0.0200 1 63 5 6 LYS HA H 4.2120 0.0200 1 64 5 6 LYS HB2 H 1.5130 0.0200 1 65 5 6 LYS HB3 H 2.0450 0.0200 1 66 5 6 LYS HG2 H 1.2150 0.0200 1 67 5 6 LYS HG3 H 1.3190 0.0200 1 68 5 6 LYS HD2 H 1.5560 0.0200 1 69 5 6 LYS HD3 H 1.5680 0.0200 1 70 5 6 LYS HE2 H 2.8000 0.0200 1 71 5 6 LYS HE3 H 2.8640 0.0200 1 72 5 6 LYS C C 172.3300 0.3000 1 73 5 6 LYS CA C 52.4830 0.3000 1 74 5 6 LYS CB C 30.8820 0.3000 1 75 5 6 LYS CG C 23.4340 0.3000 1 76 5 6 LYS CD C 26.7850 0.3000 1 77 5 6 LYS CE C 39.1800 0.3000 1 78 5 6 LYS N N 118.5980 0.3000 1 79 6 7 LEU H H 8.1020 0.0200 1 80 6 7 LEU HA H 3.6400 0.0200 1 81 6 7 LEU HB2 H 1.6160 0.0200 1 82 6 7 LEU HB3 H 1.7520 0.0200 1 83 6 7 LEU HG H 1.4970 0.0200 1 84 6 7 LEU HD1 H 0.6550 0.0200 1 85 6 7 LEU HD2 H 0.8350 0.0200 1 86 6 7 LEU C C 175.4100 0.3000 1 87 6 7 LEU CA C 56.4090 0.3000 1 88 6 7 LEU CB C 39.2630 0.3000 1 89 6 7 LEU CG C 24.2110 0.3000 1 90 6 7 LEU CD1 C 20.7460 0.3000 1 91 6 7 LEU CD2 C 22.6640 0.3000 1 92 6 7 LEU N N 117.9270 0.3000 1 93 7 8 VAL H H 7.5020 0.0200 1 94 7 8 VAL HA H 4.4280 0.0200 1 95 7 8 VAL HB H 2.0870 0.0200 1 96 7 8 VAL HG1 H 0.9300 0.0200 1 97 7 8 VAL HG2 H 0.9670 0.0200 1 98 7 8 VAL CA C 56.7640 0.3000 1 99 7 8 VAL CB C 28.6130 0.3000 1 100 7 8 VAL CG1 C 17.7900 0.3000 1 101 7 8 VAL CG2 C 18.6930 0.3000 1 102 7 8 VAL N N 117.1850 0.3000 1 103 8 9 PRO HA H 4.4820 0.0200 1 104 8 9 PRO HB2 H 1.8250 0.0200 1 105 8 9 PRO HB3 H 2.1900 0.0200 1 106 8 9 PRO HG2 H 1.8300 0.0200 1 107 8 9 PRO HG3 H 1.9400 0.0200 1 108 8 9 PRO HD2 H 3.7890 0.0200 1 109 8 9 PRO HD3 H 3.9300 0.0200 1 110 8 9 PRO C C 173.2600 0.3000 1 111 8 9 PRO CA C 63.1260 0.3000 1 112 8 9 PRO CB C 28.0760 0.3000 1 113 8 9 PRO CG C 24.4730 0.3000 1 114 8 9 PRO CD C 48.5890 0.3000 1 115 9 10 ILE H H 7.0160 0.0200 1 116 9 10 ILE HA H 4.1450 0.0200 1 117 9 10 ILE HB H 2.0250 0.0200 1 118 9 10 ILE HG12 H 1.0490 0.0200 1 119 9 10 ILE HG13 H 1.2930 0.0200 1 120 9 10 ILE HG2 H 0.8750 0.0200 1 121 9 10 ILE HD1 H 0.8380 0.0200 1 122 9 10 ILE C C 172.1800 0.3000 1 123 9 10 ILE CA C 59.0750 0.3000 1 124 9 10 ILE CB C 35.3820 0.3000 1 125 9 10 ILE CG1 C 24.5150 0.3000 1 126 9 10 ILE CG2 C 15.4560 0.3000 1 127 9 10 ILE CD1 C 11.0510 0.3000 1 128 9 10 ILE N N 115.0410 0.3000 1 129 10 11 ALA H H 7.8330 0.0200 1 130 10 11 ALA HA H 4.5690 0.0200 1 131 10 11 ALA HB H 1.3400 0.0200 1 132 10 11 ALA C C 172.2600 0.3000 1 133 10 11 ALA CA C 48.1850 0.3000 1 134 10 11 ALA CB C 19.1420 0.3000 1 135 10 11 ALA N N 124.2650 0.3000 1 136 11 12 TYR H H 7.8100 0.0200 1 137 11 12 TYR HA H 5.2300 0.0200 1 138 11 12 TYR HB2 H 2.6750 0.0200 1 139 11 12 TYR HB3 H 2.7750 0.0200 1 140 11 12 TYR HD1 H 6.6960 0.0200 3 141 11 12 TYR HD2 H 6.6960 0.0200 3 142 11 12 TYR HE1 H 6.7510 0.0200 3 143 11 12 TYR HE2 H 6.7510 0.0200 3 144 11 12 TYR C C 170.7400 0.3000 1 145 11 12 TYR CA C 52.9530 0.3000 1 146 11 12 TYR CB C 38.6600 0.3000 1 147 11 12 TYR CG C 125.8700 0.3000 1 148 11 12 TYR CD1 C 130.4460 0.3000 1 149 11 12 TYR CD2 C 130.4000 0.3000 1 150 11 12 TYR CE1 C 115.5300 0.3000 1 151 11 12 TYR CE2 C 115.5300 0.3000 1 152 11 12 TYR CZ C 155.0300 0.3000 1 153 11 12 TYR N N 114.7750 0.3000 1 154 12 13 LYS H H 9.0370 0.0200 1 155 12 13 LYS HA H 4.6940 0.0200 1 156 12 13 LYS HB2 H 1.7190 0.0200 1 157 12 13 LYS HB3 H 1.6860 0.0200 1 158 12 13 LYS HG2 H 1.2350 0.0200 1 159 12 13 LYS HG3 H 1.3710 0.0200 1 160 12 13 LYS HD2 H 1.6730 0.0200 2 161 12 13 LYS HD3 H 1.6730 0.0200 2 162 12 13 LYS HE2 H 2.9920 0.0200 2 163 12 13 LYS HE3 H 2.9920 0.0200 2 164 12 13 LYS C C 172.3600 0.3000 1 165 12 13 LYS CA C 51.4910 0.3000 1 166 12 13 LYS CB C 33.3580 0.3000 1 167 12 13 LYS CG C 21.0850 0.3000 1 168 12 13 LYS CD C 26.8760 0.3000 1 169 12 13 LYS CE C 39.2360 0.3000 1 170 12 13 LYS N N 118.4440 0.3000 1 171 13 14 THR H H 8.5300 0.0200 1 172 13 14 THR HA H 4.5360 0.0200 1 173 13 14 THR HB H 4.0250 0.0200 1 174 13 14 THR HG2 H 1.2500 0.0200 1 175 13 14 THR C C 171.9500 0.3000 1 176 13 14 THR CA C 60.3370 0.3000 1 177 13 14 THR CB C 66.1270 0.3000 1 178 13 14 THR CG2 C 19.8570 0.3000 1 179 13 14 THR N N 119.6220 0.3000 1 180 14 15 CYS H H 9.3020 0.0200 1 181 14 15 CYS HA H 4.9490 0.0200 1 182 14 15 CYS HB2 H 2.8640 0.0200 1 183 14 15 CYS HB3 H 3.4200 0.0200 1 184 14 15 CYS CA C 49.3130 0.3000 1 185 14 15 CYS CB C 34.8880 0.3000 1 186 14 15 CYS N N 128.0210 0.3000 1 187 15 16 PRO HA H 4.5490 0.0200 1 188 15 16 PRO HB2 H 1.8690 0.0200 1 189 15 16 PRO HB3 H 2.3640 0.0200 1 190 15 16 PRO HG2 H 1.8790 0.0200 1 191 15 16 PRO HG3 H 2.1200 0.0200 1 192 15 16 PRO HD2 H 3.3910 0.0200 1 193 15 16 PRO HD3 H 3.9560 0.0200 1 194 15 16 PRO C C 172.9600 0.3000 1 195 15 16 PRO CA C 59.5430 0.3000 1 196 15 16 PRO CB C 29.7100 0.3000 1 197 15 16 PRO CG C 24.8800 0.3000 1 198 15 16 PRO CD C 47.9510 0.3000 1 199 16 17 GLU H H 8.4900 0.0200 1 200 16 17 GLU HA H 3.9810 0.0200 1 201 16 17 GLU HB2 H 1.9690 0.0200 1 202 16 17 GLU HB3 H 1.9160 0.0200 1 203 16 17 GLU HG2 H 2.2760 0.0200 2 204 16 17 GLU HG3 H 2.2760 0.0200 2 205 16 17 GLU C C 174.7500 0.3000 1 206 16 17 GLU CA C 55.5160 0.3000 1 207 16 17 GLU CB C 26.8060 0.3000 1 208 16 17 GLU CG C 33.3960 0.3000 1 209 16 17 GLU N N 120.9470 0.3000 1 210 17 18 GLY H H 8.8510 0.0200 1 211 17 18 GLY HA2 H 3.6430 0.0200 1 212 17 18 GLY HA3 H 4.2700 0.0200 1 213 17 18 GLY C C 171.2700 0.3000 1 214 17 18 GLY CA C 42.2550 0.3000 1 215 17 18 GLY N N 112.8010 0.3000 1 216 18 19 LYS H H 7.6570 0.0200 1 217 18 19 LYS HA H 4.2470 0.0200 1 218 18 19 LYS HB2 H 1.3230 0.0200 1 219 18 19 LYS HB3 H 1.9280 0.0200 1 220 18 19 LYS HG2 H 1.0590 0.0200 1 221 18 19 LYS HG3 H 1.3110 0.0200 1 222 18 19 LYS HD2 H 1.3640 0.0200 2 223 18 19 LYS HD3 H 1.3640 0.0200 2 224 18 19 LYS HE2 H 2.9100 0.0200 2 225 18 19 LYS HE3 H 2.9100 0.0200 2 226 18 19 LYS C C 170.8700 0.3000 1 227 18 19 LYS CA C 52.9080 0.3000 1 228 18 19 LYS CB C 29.2750 0.3000 1 229 18 19 LYS CG C 23.2900 0.3000 1 230 18 19 LYS CD C 27.0080 0.3000 1 231 18 19 LYS CE C 39.8080 0.3000 1 232 18 19 LYS N N 120.7420 0.3000 1 233 19 20 ASN H H 7.8570 0.0200 1 234 19 20 ASN HA H 4.8730 0.0200 1 235 19 20 ASN HB2 H 2.5910 0.0200 1 236 19 20 ASN HB3 H 2.9550 0.0200 1 237 19 20 ASN HD21 H 7.3910 0.0200 1 238 19 20 ASN HD22 H 6.9160 0.0200 1 239 19 20 ASN C C 171.0200 0.3000 1 240 19 20 ASN CA C 50.4540 0.3000 1 241 19 20 ASN CB C 36.9450 0.3000 1 242 19 20 ASN N N 118.5780 0.3000 1 243 19 20 ASN ND2 N 112.9620 0.3000 1 244 20 21 LEU H H 8.1710 0.0200 1 245 20 21 LEU HA H 4.7970 0.0200 1 246 20 21 LEU HB2 H 1.3310 0.0200 1 247 20 21 LEU HB3 H 1.6340 0.0200 1 248 20 21 LEU HG H 1.4760 0.0200 1 249 20 21 LEU HD1 H 0.7040 0.0200 1 250 20 21 LEU HD2 H 0.8340 0.0200 1 251 20 21 LEU C C 173.2400 0.3000 1 252 20 21 LEU CA C 51.5750 0.3000 1 253 20 21 LEU CB C 43.6810 0.3000 1 254 20 21 LEU CG C 23.9070 0.3000 1 255 20 21 LEU CD1 C 24.1420 0.3000 1 256 20 21 LEU CD2 C 21.4360 0.3000 1 257 20 21 LEU N N 119.0540 0.3000 1 258 21 22 CYS H H 8.9430 0.0200 1 259 21 22 CYS HA H 6.0510 0.0200 1 260 21 22 CYS HB2 H 2.9390 0.0200 1 261 21 22 CYS HB3 H 2.9960 0.0200 1 262 21 22 CYS C C 173.5900 0.3000 1 263 21 22 CYS CA C 49.1730 0.3000 1 264 21 22 CYS CB C 36.2430 0.3000 1 265 21 22 CYS N N 115.5190 0.3000 1 266 22 23 TYR H H 8.9350 0.0200 1 267 22 23 TYR HA H 6.0390 0.0200 1 268 22 23 TYR HB2 H 2.9290 0.0200 1 269 22 23 TYR HB3 H 3.0800 0.0200 1 270 22 23 TYR HD1 H 6.5700 0.0200 3 271 22 23 TYR HD2 H 6.5700 0.0200 3 272 22 23 TYR HE1 H 6.5300 0.0200 3 273 22 23 TYR HE2 H 6.5300 0.0200 3 274 22 23 TYR C C 172.4300 0.3000 1 275 22 23 TYR CA C 53.5860 0.3000 1 276 22 23 TYR CB C 41.6040 0.3000 1 277 22 23 TYR CG C 126.2900 0.3000 1 278 22 23 TYR CD1 C 130.5500 0.3000 1 279 22 23 TYR CD2 C 130.5500 0.3000 1 280 22 23 TYR CE1 C 114.7800 0.3000 1 281 22 23 TYR CE2 C 114.7800 0.3000 1 282 22 23 TYR CZ C 155.5600 0.3000 1 283 22 23 TYR N N 115.0370 0.3000 1 284 23 24 LYS H H 9.0190 0.0200 1 285 23 24 LYS HA H 4.7990 0.0200 1 286 23 24 LYS HB2 H 1.4510 0.0200 1 287 23 24 LYS HB3 H 1.6130 0.0200 1 288 23 24 LYS HG2 H 1.3860 0.0200 1 289 23 24 LYS HG3 H 1.4600 0.0200 1 290 23 24 LYS HD2 H 1.7300 0.0200 1 291 23 24 LYS HD3 H 1.7410 0.0200 1 292 23 24 LYS HE2 H 2.9690 0.0200 1 293 23 24 LYS HE3 H 3.0320 0.0200 1 294 23 24 LYS C C 170.3900 0.3000 1 295 23 24 LYS CA C 52.4970 0.3000 1 296 23 24 LYS CB C 34.0470 0.3000 1 297 23 24 LYS CG C 22.0100 0.3000 1 298 23 24 LYS CD C 27.2430 0.3000 1 299 23 24 LYS CE C 39.1810 0.3000 1 300 23 24 LYS N N 120.2160 0.3000 1 301 24 25 MET H H 8.2440 0.0200 1 302 24 25 MET HA H 5.0950 0.0200 1 303 24 25 MET HB2 H 1.4870 0.0200 1 304 24 25 MET HB3 H 1.7510 0.0200 1 305 24 25 MET HG2 H 1.2770 0.0200 1 306 24 25 MET HG3 H 1.6470 0.0200 1 307 24 25 MET HE H 1.8170 0.0200 1 308 24 25 MET C C 170.6200 0.3000 1 309 24 25 MET CA C 51.0370 0.3000 1 310 24 25 MET CB C 36.0950 0.3000 1 311 24 25 MET CG C 29.7830 0.3000 1 312 24 25 MET CE C 16.1480 0.3000 1 313 24 25 MET N N 122.7720 0.3000 1 314 25 26 PHE H H 9.4630 0.0200 1 315 25 26 PHE HA H 4.8140 0.0200 1 316 25 26 PHE HB2 H 2.4460 0.0200 1 317 25 26 PHE HB3 H 3.3490 0.0200 1 318 25 26 PHE HD1 H 7.0440 0.0200 3 319 25 26 PHE HD2 H 7.0440 0.0200 3 320 25 26 PHE HE1 H 7.1530 0.0200 3 321 25 26 PHE HE2 H 7.1530 0.0200 3 322 25 26 PHE HZ H 6.8980 0.0200 1 323 25 26 PHE C C 173.8200 0.3000 1 324 25 26 PHE CA C 53.8050 0.3000 1 325 25 26 PHE CB C 39.9390 0.3000 1 326 25 26 PHE CG C 136.2000 0.3000 1 327 25 26 PHE CD1 C 129.4000 0.3000 1 328 25 26 PHE CD2 C 129.4000 0.3000 1 329 25 26 PHE CE1 C 127.8000 0.3000 1 330 25 26 PHE CE2 C 127.8000 0.3000 1 331 25 26 PHE CZ C 128.1890 0.3000 1 332 25 26 PHE N N 124.9560 0.3000 1 333 26 27 MET H H 9.2590 0.0200 1 334 26 27 MET HA H 5.0680 0.0200 1 335 26 27 MET HB2 H 1.9940 0.0200 1 336 26 27 MET HB3 H 2.3120 0.0200 1 337 26 27 MET HG2 H 2.5910 0.0200 1 338 26 27 MET HG3 H 2.8240 0.0200 1 339 26 27 MET HE H 2.0380 0.0200 1 340 26 27 MET C C 175.7600 0.3000 1 341 26 27 MET CA C 51.4620 0.3000 1 342 26 27 MET CB C 27.9760 0.3000 1 343 26 27 MET CG C 29.3050 0.3000 1 344 26 27 MET CE C 13.9460 0.3000 1 345 26 27 MET N N 119.6230 0.3000 1 346 27 28 MET H H 8.3200 0.0200 1 347 27 28 MET HA H 4.1150 0.0200 1 348 27 28 MET HB2 H 1.8720 0.0200 1 349 27 28 MET HB3 H 1.9910 0.0200 1 350 27 28 MET HG2 H 2.0890 0.0200 1 351 27 28 MET HG3 H 2.6060 0.0200 1 352 27 28 MET HE H 2.0520 0.0200 1 353 27 28 MET C C 173.3600 0.3000 1 354 27 28 MET CA C 54.0630 0.3000 1 355 27 28 MET CB C 28.4090 0.3000 1 356 27 28 MET CG C 30.1060 0.3000 1 357 27 28 MET CE C 13.3580 0.3000 1 358 27 28 MET N N 121.7300 0.3000 1 359 28 29 SER H H 7.6160 0.0200 1 360 28 29 SER HA H 4.1570 0.0200 1 361 28 29 SER HB2 H 3.7660 0.0200 1 362 28 29 SER HB3 H 4.0150 0.0200 1 363 28 29 SER C C 172.2600 0.3000 1 364 28 29 SER CA C 56.3670 0.3000 1 365 28 29 SER CB C 60.4420 0.3000 1 366 28 29 SER N N 109.4740 0.3000 1 367 29 30 ASP H H 7.8920 0.0200 1 368 29 30 ASP HA H 4.6150 0.0200 1 369 29 30 ASP HB2 H 2.6520 0.0200 1 370 29 30 ASP HB3 H 2.8610 0.0200 1 371 29 30 ASP C C 172.3800 0.3000 1 372 29 30 ASP CA C 52.3070 0.3000 1 373 29 30 ASP CB C 38.4630 0.3000 1 374 29 30 ASP N N 119.9470 0.3000 1 375 30 31 LEU H H 8.7410 0.0200 1 376 30 31 LEU HA H 3.9910 0.0200 1 377 30 31 LEU HB2 H 1.2530 0.0200 1 378 30 31 LEU HB3 H 1.4360 0.0200 1 379 30 31 LEU HG H 1.5970 0.0200 1 380 30 31 LEU HD1 H 0.6310 0.0200 1 381 30 31 LEU HD2 H 0.7770 0.0200 1 382 30 31 LEU C C 173.4400 0.3000 1 383 30 31 LEU CA C 52.5590 0.3000 1 384 30 31 LEU CB C 37.8760 0.3000 1 385 30 31 LEU CG C 23.9070 0.3000 1 386 30 31 LEU CD1 C 20.7710 0.3000 1 387 30 31 LEU CD2 C 22.7980 0.3000 1 388 30 31 LEU N N 125.2190 0.3000 1 389 31 32 THR H H 8.6620 0.0200 1 390 31 32 THR HA H 4.3720 0.0200 1 391 31 32 THR HB H 4.2740 0.0200 1 392 31 32 THR HG2 H 1.1540 0.0200 1 393 31 32 THR C C 172.8600 0.3000 1 394 31 32 THR CA C 60.5370 0.3000 1 395 31 32 THR CB C 67.3030 0.3000 1 396 31 32 THR CG2 C 19.0360 0.3000 1 397 31 32 THR N N 109.5100 0.3000 1 398 32 33 ILE H H 7.0860 0.0200 1 399 32 33 ILE HA H 4.8240 0.0200 1 400 32 33 ILE HB H 1.8390 0.0200 1 401 32 33 ILE HG12 H 1.1490 0.0200 1 402 32 33 ILE HG13 H 1.5890 0.0200 1 403 32 33 ILE HG2 H 0.8560 0.0200 1 404 32 33 ILE HD1 H 0.8300 0.0200 1 405 32 33 ILE CA C 54.7680 0.3000 1 406 32 33 ILE CB C 38.0300 0.3000 1 407 32 33 ILE CG1 C 24.2470 0.3000 1 408 32 33 ILE CG2 C 14.0680 0.3000 1 409 32 33 ILE CD1 C 10.0000 0.3000 1 410 32 33 ILE N N 121.8510 0.3000 1 411 33 34 PRO HA H 4.0050 0.0200 1 412 33 34 PRO HB2 H 1.1570 0.0200 1 413 33 34 PRO HB3 H 1.4530 0.0200 1 414 33 34 PRO HG2 H 1.6550 0.0200 1 415 33 34 PRO HG3 H 1.8640 0.0200 1 416 33 34 PRO HD2 H 3.8250 0.0200 1 417 33 34 PRO HD3 H 3.8900 0.0200 1 418 33 34 PRO C C 173.4700 0.3000 1 419 33 34 PRO CA C 59.9470 0.3000 1 420 33 34 PRO CB C 29.1580 0.3000 1 421 33 34 PRO CG C 24.0830 0.3000 1 422 33 34 PRO CD C 48.2090 0.3000 1 423 34 35 VAL H H 8.6970 0.0200 1 424 34 35 VAL HA H 4.3730 0.0200 1 425 34 35 VAL HB H 2.2400 0.0200 1 426 34 35 VAL HG1 H 0.7900 0.0200 1 427 34 35 VAL HG2 H 0.9870 0.0200 1 428 34 35 VAL C C 172.9900 0.3000 1 429 34 35 VAL CA C 58.6480 0.3000 1 430 34 35 VAL CB C 30.1690 0.3000 1 431 34 35 VAL CG1 C 17.1950 0.3000 1 432 34 35 VAL CG2 C 19.3120 0.3000 1 433 34 35 VAL N N 112.7670 0.3000 1 434 35 36 LYS H H 7.3090 0.0200 1 435 35 36 LYS HA H 4.5200 0.0200 1 436 35 36 LYS HB2 H 1.6840 0.0200 1 437 35 36 LYS HB3 H 1.9250 0.0200 1 438 35 36 LYS HG2 H 1.4970 0.0200 1 439 35 36 LYS HG3 H 1.5650 0.0200 1 440 35 36 LYS HD2 H 1.7590 0.0200 1 441 35 36 LYS HD3 H 1.8270 0.0200 1 442 35 36 LYS HE2 H 2.9990 0.0200 2 443 35 36 LYS HE3 H 2.9990 0.0200 2 444 35 36 LYS C C 172.0800 0.3000 1 445 35 36 LYS CA C 53.6850 0.3000 1 446 35 36 LYS CB C 36.1130 0.3000 1 447 35 36 LYS CG C 23.6300 0.3000 1 448 35 36 LYS CD C 27.0110 0.3000 1 449 35 36 LYS CE C 39.5670 0.3000 1 450 35 36 LYS N N 118.0340 0.3000 1 451 36 37 ARG H H 8.1960 0.0200 1 452 36 37 ARG HA H 4.3620 0.0200 1 453 36 37 ARG HB2 H 0.9950 0.0200 1 454 36 37 ARG HB3 H 1.4410 0.0200 1 455 36 37 ARG HG2 H 1.3560 0.0200 1 456 36 37 ARG HG3 H 1.4680 0.0200 1 457 36 37 ARG HD2 H 2.8340 0.0200 1 458 36 37 ARG HD3 H 3.0000 0.0200 1 459 36 37 ARG HE H 7.8100 0.0200 1 460 36 37 ARG C C 171.6200 0.3000 1 461 36 37 ARG CA C 52.8510 0.3000 1 462 36 37 ARG CB C 34.4570 0.3000 1 463 36 37 ARG CG C 27.2520 0.3000 1 464 36 37 ARG CD C 41.0870 0.3000 1 465 36 37 ARG N N 121.2840 0.3000 1 466 37 38 GLY H H 6.4850 0.0200 1 467 37 38 GLY HA2 H 3.8340 0.0200 1 468 37 38 GLY HA3 H 4.0930 0.0200 1 469 37 38 GLY C C 168.3500 0.3000 1 470 37 38 GLY CA C 43.7100 0.3000 1 471 37 38 GLY N N 104.7030 0.3000 1 472 38 39 CYS H H 8.6650 0.0200 1 473 38 39 CYS HA H 5.9020 0.0200 1 474 38 39 CYS HB2 H 2.9080 0.0200 1 475 38 39 CYS HB3 H 3.4150 0.0200 1 476 38 39 CYS C C 171.1000 0.3000 1 477 38 39 CYS CA C 53.3440 0.3000 1 478 38 39 CYS CB C 44.7530 0.3000 1 479 38 39 CYS N N 121.1540 0.3000 1 480 39 40 ILE H H 9.8020 0.0200 1 481 39 40 ILE HA H 4.3610 0.0200 1 482 39 40 ILE HB H 1.6750 0.0200 1 483 39 40 ILE HG12 H 1.3950 0.0200 1 484 39 40 ILE HG13 H 1.5950 0.0200 1 485 39 40 ILE HG2 H 0.5290 0.0200 1 486 39 40 ILE HD1 H 0.3630 0.0200 1 487 39 40 ILE C C 168.1400 0.3000 1 488 39 40 ILE CA C 59.2730 0.3000 1 489 39 40 ILE CB C 40.2780 0.3000 1 490 39 40 ILE CG1 C 27.2370 0.3000 1 491 39 40 ILE CG2 C 13.9360 0.3000 1 492 39 40 ILE CD1 C 11.9400 0.3000 1 493 39 40 ILE N N 123.0170 0.3000 1 494 40 41 ASP H H 8.6730 0.0200 1 495 40 41 ASP HA H 4.8310 0.0200 1 496 40 41 ASP HB2 H 2.7430 0.0200 2 497 40 41 ASP HB3 H 2.7430 0.0200 2 498 40 41 ASP C C 172.9400 0.3000 1 499 40 41 ASP CA C 51.8410 0.3000 1 500 40 41 ASP CB C 37.6220 0.3000 1 501 40 41 ASP N N 118.3880 0.3000 1 502 41 42 VAL H H 7.6850 0.0200 1 503 41 42 VAL HA H 3.9700 0.0200 1 504 41 42 VAL HB H 1.6860 0.0200 1 505 41 42 VAL HG1 H 0.7680 0.0200 1 506 41 42 VAL HG2 H 0.7180 0.0200 1 507 41 42 VAL C C 171.4200 0.3000 1 508 41 42 VAL CA C 57.6480 0.3000 1 509 41 42 VAL CB C 32.7080 0.3000 1 510 41 42 VAL CG1 C 23.3190 0.3000 1 511 41 42 VAL CG2 C 18.0960 0.3000 1 512 41 42 VAL N N 120.3230 0.3000 1 513 42 43 CYS H H 8.8350 0.0200 1 514 42 43 CYS HA H 4.4140 0.0200 1 515 42 43 CYS HB2 H 2.7090 0.0200 1 516 42 43 CYS HB3 H 3.0550 0.0200 1 517 42 43 CYS CA C 52.3050 0.3000 1 518 42 43 CYS CB C 39.5560 0.3000 1 519 42 43 CYS N N 129.2180 0.3000 1 520 43 44 PRO HA H 4.0340 0.0200 1 521 43 44 PRO HB2 H 0.7010 0.0200 1 522 43 44 PRO HB3 H 1.8190 0.0200 1 523 43 44 PRO HG2 H 0.4920 0.0200 1 524 43 44 PRO HG3 H 1.1770 0.0200 1 525 43 44 PRO HD2 H 2.2730 0.0200 1 526 43 44 PRO HD3 H 3.8570 0.0200 1 527 43 44 PRO C C 171.9800 0.3000 1 528 43 44 PRO CA C 59.5080 0.3000 1 529 43 44 PRO CB C 28.9430 0.3000 1 530 43 44 PRO CG C 24.6440 0.3000 1 531 43 44 PRO CD C 48.3280 0.3000 1 532 44 45 LYS H H 7.8760 0.0200 1 533 44 45 LYS HA H 4.1650 0.0200 1 534 44 45 LYS HB2 H 1.6670 0.0200 1 535 44 45 LYS HB3 H 1.8100 0.0200 1 536 44 45 LYS HG2 H 1.5130 0.0200 2 537 44 45 LYS HG3 H 1.5130 0.0200 2 538 44 45 LYS HD2 H 1.6490 0.0200 1 539 44 45 LYS HD3 H 1.6860 0.0200 1 540 44 45 LYS HE2 H 2.9810 0.0200 2 541 44 45 LYS HE3 H 2.9810 0.0200 2 542 44 45 LYS C C 173.8900 0.3000 1 543 44 45 LYS CA C 53.1040 0.3000 1 544 44 45 LYS CB C 30.6430 0.3000 1 545 44 45 LYS CG C 22.1770 0.3000 1 546 44 45 LYS CD C 26.3710 0.3000 1 547 44 45 LYS CE C 39.3020 0.3000 1 548 44 45 LYS N N 119.0790 0.3000 1 549 45 46 ASN H H 8.3850 0.0200 1 550 45 46 ASN HA H 4.9130 0.0200 1 551 45 46 ASN HB2 H 2.8210 0.0200 1 552 45 46 ASN HB3 H 3.2170 0.0200 1 553 45 46 ASN HD21 H 7.6500 0.0200 1 554 45 46 ASN HD22 H 7.3230 0.0200 1 555 45 46 ASN C C 172.8400 0.3000 1 556 45 46 ASN CA C 50.9730 0.3000 1 557 45 46 ASN CB C 36.2180 0.3000 1 558 45 46 ASN N N 120.1090 0.3000 1 559 45 46 ASN ND2 N 112.0840 0.3000 1 560 46 47 SER H H 8.9550 0.0200 1 561 46 47 SER HA H 4.9800 0.0200 1 562 46 47 SER HB2 H 3.9380 0.0200 1 563 46 47 SER HB3 H 4.4140 0.0200 1 564 46 47 SER C C 171.3200 0.3000 1 565 46 47 SER CA C 53.5520 0.3000 1 566 46 47 SER CB C 64.2180 0.3000 1 567 46 47 SER N N 117.6790 0.3000 1 568 47 48 LEU H H 8.3200 0.0200 1 569 47 48 LEU HA H 4.2480 0.0200 1 570 47 48 LEU HB2 H 1.6010 0.0200 1 571 47 48 LEU HB3 H 1.7400 0.0200 1 572 47 48 LEU HG H 1.7160 0.0200 1 573 47 48 LEU HD1 H 0.9430 0.0200 1 574 47 48 LEU HD2 H 0.8940 0.0200 1 575 47 48 LEU C C 174.9800 0.3000 1 576 47 48 LEU CA C 54.4410 0.3000 1 577 47 48 LEU CB C 39.1030 0.3000 1 578 47 48 LEU CG C 24.4750 0.3000 1 579 47 48 LEU CD1 C 22.2640 0.3000 1 580 47 48 LEU CD2 C 20.6140 0.3000 1 581 47 48 LEU N N 117.9330 0.3000 1 582 48 49 LEU H H 8.1930 0.0200 1 583 48 49 LEU HA H 4.4560 0.0200 1 584 48 49 LEU HB2 H 1.6170 0.0200 1 585 48 49 LEU HB3 H 1.6970 0.0200 1 586 48 49 LEU HG H 1.6240 0.0200 1 587 48 49 LEU HD1 H 0.8460 0.0200 1 588 48 49 LEU HD2 H 0.9340 0.0200 1 589 48 49 LEU C C 175.1800 0.3000 1 590 48 49 LEU CA C 53.3380 0.3000 1 591 48 49 LEU CB C 42.1790 0.3000 1 592 48 49 LEU CG C 24.5260 0.3000 1 593 48 49 LEU CD1 C 20.3090 0.3000 1 594 48 49 LEU CD2 C 22.2000 0.3000 1 595 48 49 LEU N N 115.0490 0.3000 1 596 49 50 VAL H H 7.5030 0.0200 1 597 49 50 VAL HA H 5.0290 0.0200 1 598 49 50 VAL HB H 1.8300 0.0200 1 599 49 50 VAL HG1 H 0.8610 0.0200 1 600 49 50 VAL HG2 H 0.7910 0.0200 1 601 49 50 VAL C C 169.9100 0.3000 1 602 49 50 VAL CA C 57.4770 0.3000 1 603 49 50 VAL CB C 33.6660 0.3000 1 604 49 50 VAL CG1 C 16.9580 0.3000 1 605 49 50 VAL CG2 C 19.6220 0.3000 1 606 49 50 VAL N N 115.7130 0.3000 1 607 50 51 LYS H H 8.7400 0.0200 1 608 50 51 LYS HA H 4.7560 0.0200 1 609 50 51 LYS HB2 H 1.5810 0.0200 1 610 50 51 LYS HB3 H 1.7380 0.0200 1 611 50 51 LYS HG2 H 1.1770 0.0200 1 612 50 51 LYS HG3 H 1.4590 0.0200 1 613 50 51 LYS HD2 H 1.4550 0.0200 1 614 50 51 LYS HD3 H 1.3480 0.0200 1 615 50 51 LYS HE2 H 2.8390 0.0200 2 616 50 51 LYS HE3 H 2.8390 0.0200 2 617 50 51 LYS C C 171.7800 0.3000 1 618 50 51 LYS CA C 51.6530 0.3000 1 619 50 51 LYS CB C 34.7240 0.3000 1 620 50 51 LYS CG C 23.0430 0.3000 1 621 50 51 LYS CD C 27.0690 0.3000 1 622 50 51 LYS CE C 39.6460 0.3000 1 623 50 51 LYS N N 122.3510 0.3000 1 624 51 52 TYR H H 9.2400 0.0200 1 625 51 52 TYR HA H 5.2840 0.0200 1 626 51 52 TYR HB2 H 2.7090 0.0200 1 627 51 52 TYR HB3 H 2.9360 0.0200 1 628 51 52 TYR HD1 H 6.7950 0.0200 3 629 51 52 TYR HD2 H 6.7950 0.0200 3 630 51 52 TYR HE1 H 6.4240 0.0200 3 631 51 52 TYR HE2 H 6.4240 0.0200 3 632 51 52 TYR C C 173.1900 0.3000 1 633 51 52 TYR CA C 54.9880 0.3000 1 634 51 52 TYR CB C 39.1380 0.3000 1 635 51 52 TYR CG C 128.9800 0.3000 1 636 51 52 TYR CD1 C 130.1500 0.3000 1 637 51 52 TYR CD2 C 130.1500 0.3000 1 638 51 52 TYR CE1 C 115.5300 0.3000 1 639 51 52 TYR CE2 C 115.5300 0.3000 1 640 51 52 TYR CZ C 154.6100 0.3000 1 641 51 52 TYR N N 124.1740 0.3000 1 642 52 53 VAL H H 8.9390 0.0200 1 643 52 53 VAL HA H 4.5150 0.0200 1 644 52 53 VAL HB H 2.0380 0.0200 1 645 52 53 VAL HG1 H 1.0300 0.0200 1 646 52 53 VAL HG2 H 1.1210 0.0200 1 647 52 53 VAL C C 173.6200 0.3000 1 648 52 53 VAL CA C 59.7030 0.3000 1 649 52 53 VAL CB C 32.1250 0.3000 1 650 52 53 VAL CG1 C 18.3320 0.3000 1 651 52 53 VAL CG2 C 18.2390 0.3000 1 652 52 53 VAL N N 121.5730 0.3000 1 653 53 54 CYS H H 9.4920 0.0200 1 654 53 54 CYS HA H 5.8390 0.0200 1 655 53 54 CYS HB2 H 3.0490 0.0200 1 656 53 54 CYS HB3 H 3.7640 0.0200 1 657 53 54 CYS C C 169.7300 0.3000 1 658 53 54 CYS CA C 52.3350 0.3000 1 659 53 54 CYS CB C 46.8660 0.3000 1 660 53 54 CYS N N 125.4640 0.3000 1 661 54 55 CYS H H 9.1570 0.0200 1 662 54 55 CYS HA H 5.0610 0.0200 1 663 54 55 CYS HB2 H 3.3850 0.0200 1 664 54 55 CYS HB3 H 3.6170 0.0200 1 665 54 55 CYS C C 170.7200 0.3000 1 666 54 55 CYS CA C 52.5870 0.3000 1 667 54 55 CYS CB C 43.2820 0.3000 1 668 54 55 CYS N N 118.3860 0.3000 1 669 55 56 ASN H H 8.5150 0.0200 1 670 55 56 ASN HA H 5.1240 0.0200 1 671 55 56 ASN HB2 H 2.6120 0.0200 1 672 55 56 ASN HB3 H 3.3370 0.0200 1 673 55 56 ASN HD21 H 7.4850 0.0200 1 674 55 56 ASN HD22 H 6.6870 0.0200 1 675 55 56 ASN C C 172.0500 0.3000 1 676 55 56 ASN CA C 50.4210 0.3000 1 677 55 56 ASN CB C 37.3130 0.3000 1 678 55 56 ASN N N 118.7470 0.3000 1 679 55 56 ASN ND2 N 109.8650 0.3000 1 680 56 57 THR H H 7.5450 0.0200 1 681 56 57 THR HA H 4.6780 0.0200 1 682 56 57 THR HB H 4.2610 0.0200 1 683 56 57 THR HG2 H 1.1580 0.0200 1 684 56 57 THR C C 170.8700 0.3000 1 685 56 57 THR CA C 57.4580 0.3000 1 686 56 57 THR CB C 69.4010 0.3000 1 687 56 57 THR CG2 C 19.2120 0.3000 1 688 56 57 THR N N 110.3540 0.3000 1 689 57 58 ASP H H 8.1520 0.0200 1 690 57 58 ASP HA H 4.7750 0.0200 1 691 57 58 ASP HB2 H 2.2430 0.0200 1 692 57 58 ASP HB3 H 2.4420 0.0200 1 693 57 58 ASP C C 175.1100 0.3000 1 694 57 58 ASP CA C 53.0880 0.3000 1 695 57 58 ASP CB C 38.9660 0.3000 1 696 57 58 ASP N N 118.3930 0.3000 1 697 58 59 ARG H H 9.6170 0.0200 1 698 58 59 ARG HA H 3.3640 0.0200 1 699 58 59 ARG HB2 H 1.7330 0.0200 1 700 58 59 ARG HB3 H 2.1430 0.0200 1 701 58 59 ARG HG2 H 0.7440 0.0200 1 702 58 59 ARG HG3 H 1.3660 0.0200 1 703 58 59 ARG HD2 H 2.3700 0.0200 1 704 58 59 ARG HD3 H 2.7850 0.0200 1 705 58 59 ARG HE H 7.8050 0.0200 1 706 58 59 ARG C C 172.0000 0.3000 1 707 58 59 ARG CA C 55.4360 0.3000 1 708 58 59 ARG CB C 24.5590 0.3000 1 709 58 59 ARG CG C 25.1730 0.3000 1 710 58 59 ARG CD C 40.4770 0.3000 1 711 58 59 ARG N N 114.6830 0.3000 1 712 59 60 CYS H H 7.5680 0.0200 1 713 59 60 CYS HA H 4.4170 0.0200 1 714 59 60 CYS HB2 H 3.3160 0.0200 1 715 59 60 CYS HB3 H 3.5840 0.0200 1 716 59 60 CYS C C 170.2100 0.3000 1 717 59 60 CYS CA C 53.6940 0.3000 1 718 59 60 CYS CB C 43.2890 0.3000 1 719 59 60 CYS N N 111.8400 0.3000 1 720 60 61 ASN H H 9.0040 0.0200 1 721 60 61 ASN HA H 4.3150 0.0200 1 722 60 61 ASN HB2 H 2.2800 0.0200 1 723 60 61 ASN HB3 H 2.6720 0.0200 1 724 60 61 ASN HD21 H 7.4610 0.0200 1 725 60 61 ASN HD22 H 7.3540 0.0200 1 726 60 61 ASN CA C 51.8610 0.3000 1 727 60 61 ASN CB C 37.0160 0.3000 1 728 60 61 ASN N N 126.4930 0.3000 1 729 60 61 ASN ND2 N 114.8960 0.3000 1 stop_ save_