data_34039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Minor form of the recombinant cytotoxin-1 from N. oxiana ; _BMRB_accession_number 34039 _BMRB_flat_file_name bmr34039.str _Entry_type original _Submission_date 2016-09-08 _Accession_date 2016-09-08 _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" 382 "13C chemical shifts" 277 "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_2 _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_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Towards universal approach for bacterial production of three-finger Ly6/uPAR proteins: case study of Cytotoxin I from cobra N. oxiana ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubovskii P. V. . 2 Dubinnyi M. A. . 3 Konshina A. G. . 4 Kazakova E. D. . 5 Sorokoumova G. M. . 6 Ilyasova T. M. . 7 Shulepko M. A. . 8 Lyukmanova E. N. . 9 Chertkova R. V. . 10 Efremov R. G. . 11 Shulepko M. A. . 12 Lyukmanova E. N. . 13 Shenkarev Z. O. . 14 Dubovskii P. V. . 15 Astapova M. V. . 16 Feofanov A. V. . 17 Arseniev A. S. . 18 Utkin Y. N. . 19 Kirpichnikov M. P. . 20 Dolgikh D. A. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VC-1=CYTOTOXIN _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 . ############################## # 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' . . . . 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-1, 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' . . 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 referncing' 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' water H 1 protons ppm 4.75 internal direct . . . 1 'no correction' water N 15 protons ppm 4.75 internal indirect . . . 0.10132912 'no correction' 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 4.0800 0.0200 1 2 0 1 MET HB2 H 2.6010 0.0200 2 3 0 1 MET HB3 H 2.6010 0.0200 2 4 0 1 MET HG2 H 2.0430 0.0200 1 5 0 1 MET HG3 H 2.1470 0.0200 1 6 0 1 MET HE H 2.0830 0.0200 1 7 0 1 MET C C 169.0050 0.3000 1 8 0 1 MET CA C 52.6140 0.3000 1 9 0 1 MET CB C 28.9310 0.3000 1 10 0 1 MET CG C 30.5400 0.3000 1 11 0 1 MET CE C 14.2940 0.3000 1 12 1 2 LEU H H 8.6030 0.0200 1 13 1 2 LEU HA H 4.5000 0.0200 1 14 1 2 LEU HB2 H 1.4080 0.0200 1 15 1 2 LEU HB3 H 1.4820 0.0200 1 16 1 2 LEU HG H 1.3420 0.0200 1 17 1 2 LEU HD1 H 0.7500 0.0200 1 18 1 2 LEU HD2 H 0.7470 0.0200 1 19 1 2 LEU C C 171.3970 0.3000 1 20 1 2 LEU CA C 52.6170 0.3000 1 21 1 2 LEU CB C 42.4200 0.3000 1 22 1 2 LEU CG C 29.8770 0.3000 1 23 1 2 LEU CD1 C 21.1510 0.3000 1 24 1 2 LEU CD2 C 19.4190 0.3000 1 25 1 2 LEU N N 128.1440 0.3000 1 26 2 3 LYS H H 8.1390 0.0200 1 27 2 3 LYS HA H 5.2380 0.0200 1 28 2 3 LYS HB2 H 1.3730 0.0200 1 29 2 3 LYS HB3 H 1.3930 0.0200 1 30 2 3 LYS HG2 H 1.2520 0.0200 1 31 2 3 LYS HG3 H 1.2950 0.0200 1 32 2 3 LYS HD2 H 1.1540 0.0200 1 33 2 3 LYS HD3 H 1.2420 0.0200 1 34 2 3 LYS HE2 H 2.7900 0.0200 1 35 2 3 LYS HE3 H 2.8590 0.0200 1 36 2 3 LYS C C 173.3060 0.3000 1 37 2 3 LYS CA C 51.7620 0.3000 1 38 2 3 LYS CB C 32.8870 0.3000 1 39 2 3 LYS CG C 22.0330 0.3000 1 40 2 3 LYS CD C 26.7240 0.3000 1 41 2 3 LYS CE C 38.9910 0.3000 1 42 2 3 LYS N N 122.6780 0.3000 1 43 3 4 CYS H H 8.4910 0.0200 1 44 3 4 CYS HA H 5.0730 0.0200 1 45 3 4 CYS HB2 H 2.5170 0.0200 1 46 3 4 CYS HB3 H 2.8900 0.0200 1 47 3 4 CYS C C 171.9770 0.3000 1 48 3 4 CYS CA C 49.4990 0.3000 1 49 3 4 CYS CB C 38.8010 0.3000 1 50 3 4 CYS N N 116.7690 0.3000 1 51 4 5 ASN H H 9.5440 0.0200 1 52 4 5 ASN HA H 4.9920 0.0200 1 53 4 5 ASN HB2 H 2.1950 0.0200 1 54 4 5 ASN HB3 H 2.5010 0.0200 1 55 4 5 ASN HD21 H 7.4030 0.0200 1 56 4 5 ASN HD22 H 6.6070 0.0200 1 57 4 5 ASN C C 171.8700 0.3000 1 58 4 5 ASN CA C 51.7610 0.3000 1 59 4 5 ASN CB C 36.2150 0.3000 1 60 4 5 ASN N N 120.7050 0.3000 1 61 4 5 ASN ND2 N 116.0240 0.3000 1 62 5 6 LYS H H 7.9230 0.0200 1 63 5 6 LYS HA H 4.5240 0.0200 1 64 5 6 LYS HB2 H 1.4490 0.0200 1 65 5 6 LYS HB3 H 1.8360 0.0200 1 66 5 6 LYS HG2 H 1.3210 0.0200 1 67 5 6 LYS HG3 H 1.3680 0.0200 1 68 5 6 LYS HD2 H 1.4680 0.0200 2 69 5 6 LYS HD3 H 1.4680 0.0200 2 70 5 6 LYS HE2 H 2.8030 0.0200 1 71 5 6 LYS HE3 H 2.8650 0.0200 1 72 5 6 LYS C C 172.6780 0.3000 1 73 5 6 LYS CA C 51.2930 0.3000 1 74 5 6 LYS CB C 31.3440 0.3000 1 75 5 6 LYS CG C 23.5070 0.3000 1 76 5 6 LYS CD C 26.8350 0.3000 1 77 5 6 LYS CE C 39.3170 0.3000 1 78 5 6 LYS N N 118.9980 0.3000 1 79 6 7 LEU H H 8.1350 0.0200 1 80 6 7 LEU HA H 4.3220 0.0200 1 81 6 7 LEU HB2 H 1.5900 0.0200 1 82 6 7 LEU HB3 H 1.7150 0.0200 1 83 6 7 LEU HG H 1.4400 0.0200 1 84 6 7 LEU HD1 H 0.7150 0.0200 1 85 6 7 LEU HD2 H 0.8770 0.0200 1 86 6 7 LEU C C 173.9100 0.3000 1 87 6 7 LEU CA C 53.1350 0.3000 1 88 6 7 LEU CB C 39.4400 0.3000 1 89 6 7 LEU CG C 24.7710 0.3000 1 90 6 7 LEU CD1 C 20.6520 0.3000 1 91 6 7 LEU CD2 C 22.6190 0.3000 1 92 6 7 LEU N N 120.0330 0.3000 1 93 7 8 VAL H H 7.9650 0.0200 1 94 7 8 VAL HA H 4.0580 0.0200 1 95 7 8 VAL HB H 2.0030 0.0200 1 96 7 8 VAL HG1 H 0.9560 0.0200 1 97 7 8 VAL HG2 H 0.9210 0.0200 1 98 7 8 VAL CA C 57.8790 0.3000 1 99 7 8 VAL CB C 29.1520 0.3000 1 100 7 8 VAL CG1 C 17.8590 0.3000 1 101 7 8 VAL CG2 C 18.2790 0.3000 1 102 7 8 VAL N N 120.1490 0.3000 1 103 8 9 PRO HA H 4.6630 0.0200 1 104 8 9 PRO HB2 H 2.3160 0.0200 1 105 8 9 PRO HB3 H 2.1210 0.0200 1 106 8 9 PRO HG2 H 1.9670 0.0200 1 107 8 9 PRO HG3 H 1.6520 0.0200 1 108 8 9 PRO HD2 H 3.4210 0.0200 1 109 8 9 PRO HD3 H 3.5700 0.0200 1 110 8 9 PRO C C 172.6890 0.3000 1 111 8 9 PRO CA C 61.4930 0.3000 1 112 8 9 PRO CB C 30.7060 0.3000 1 113 8 9 PRO CG C 21.7460 0.3000 1 114 8 9 PRO CD C 46.8160 0.3000 1 115 9 10 ILE H H 8.3180 0.0200 1 116 9 10 ILE HA H 3.9950 0.0200 1 117 9 10 ILE HB H 1.8820 0.0200 1 118 9 10 ILE HG12 H 1.1310 0.0200 1 119 9 10 ILE HG13 H 1.4290 0.0200 1 120 9 10 ILE HG2 H 0.8270 0.0200 1 121 9 10 ILE HD1 H 0.8200 0.0200 1 122 9 10 ILE C C 172.4620 0.3000 1 123 9 10 ILE CA C 58.8060 0.3000 1 124 9 10 ILE CB C 34.9220 0.3000 1 125 9 10 ILE CG1 C 24.8970 0.3000 1 126 9 10 ILE CG2 C 15.1680 0.3000 1 127 9 10 ILE CD1 C 9.6010 0.3000 1 128 9 10 ILE N N 124.4080 0.3000 1 129 10 11 ALA H H 8.1290 0.0200 1 130 10 11 ALA HA H 4.2300 0.0200 1 131 10 11 ALA HB H 1.3500 0.0200 1 132 10 11 ALA C C 174.5630 0.3000 1 133 10 11 ALA CA C 51.1100 0.3000 1 134 10 11 ALA CB C 17.1820 0.3000 1 135 10 11 ALA N N 127.5130 0.3000 1 136 11 12 TYR H H 7.4080 0.0200 1 137 11 12 TYR HA H 5.0100 0.0200 1 138 11 12 TYR HB2 H 2.5980 0.0200 1 139 11 12 TYR HB3 H 3.1540 0.0200 1 140 11 12 TYR HD1 H 6.6760 0.0200 3 141 11 12 TYR HD2 H 6.6760 0.0200 3 142 11 12 TYR HE1 H 6.7420 0.0200 3 143 11 12 TYR HE2 H 6.7420 0.0200 3 144 11 12 TYR C C 170.3820 0.3000 1 145 11 12 TYR CA C 53.7420 0.3000 1 146 11 12 TYR CB C 38.9120 0.3000 1 147 11 12 TYR CD1 C 130.6680 0.3000 1 148 11 12 TYR CD2 C 131.0050 0.3000 1 149 11 12 TYR CE1 C 115.6930 0.3000 1 150 11 12 TYR CE2 C 116.0280 0.3000 1 151 11 12 TYR N N 113.7240 0.3000 1 152 12 13 LYS H H 8.7020 0.0200 1 153 12 13 LYS HA H 4.6420 0.0200 1 154 12 13 LYS HB2 H 1.6900 0.0200 1 155 12 13 LYS HB3 H 1.7830 0.0200 1 156 12 13 LYS HG2 H 1.2700 0.0200 1 157 12 13 LYS HG3 H 1.4130 0.0200 1 158 12 13 LYS HD2 H 1.6130 0.0200 2 159 12 13 LYS HD3 H 1.6130 0.0200 2 160 12 13 LYS HE2 H 2.9890 0.0200 2 161 12 13 LYS HE3 H 2.9890 0.0200 2 162 12 13 LYS C C 172.0010 0.3000 1 163 12 13 LYS CA C 51.6720 0.3000 1 164 12 13 LYS CB C 33.4480 0.3000 1 165 12 13 LYS CG C 21.2900 0.3000 1 166 12 13 LYS CD C 27.0480 0.3000 1 167 12 13 LYS CE C 38.8150 0.3000 1 168 12 13 LYS N N 117.9310 0.3000 1 169 13 14 THR H H 8.6630 0.0200 1 170 13 14 THR HA H 4.4870 0.0200 1 171 13 14 THR HB H 4.0360 0.0200 1 172 13 14 THR HG2 H 1.2530 0.0200 1 173 13 14 THR C C 171.7600 0.3000 1 174 13 14 THR CA C 60.6580 0.3000 1 175 13 14 THR CB C 66.2360 0.3000 1 176 13 14 THR CG2 C 19.9250 0.3000 1 177 13 14 THR N N 119.9400 0.3000 1 178 14 15 CYS H H 9.3900 0.0200 1 179 14 15 CYS HA H 4.9610 0.0200 1 180 14 15 CYS HB2 H 2.8790 0.0200 1 181 14 15 CYS HB3 H 3.4370 0.0200 1 182 14 15 CYS CA C 49.3330 0.3000 1 183 14 15 CYS CB C 34.9200 0.3000 1 184 14 15 CYS N N 128.2520 0.3000 1 185 15 16 PRO HA H 4.5620 0.0200 1 186 15 16 PRO HB2 H 1.8890 0.0200 1 187 15 16 PRO HB3 H 2.3760 0.0200 1 188 15 16 PRO HG2 H 1.8940 0.0200 1 189 15 16 PRO HG3 H 2.1350 0.0200 1 190 15 16 PRO HD2 H 3.4020 0.0200 1 191 15 16 PRO HD3 H 3.9690 0.0200 1 192 15 16 PRO C C 172.9680 0.3000 1 193 15 16 PRO CA C 59.5270 0.3000 1 194 15 16 PRO CB C 29.7250 0.3000 1 195 15 16 PRO CG C 24.8080 0.3000 1 196 15 16 PRO CD C 47.9780 0.3000 1 197 16 17 GLU H H 8.4630 0.0200 1 198 16 17 GLU HA H 4.0020 0.0200 1 199 16 17 GLU HB2 H 1.9700 0.0200 1 200 16 17 GLU HB3 H 1.9220 0.0200 1 201 16 17 GLU HG2 H 2.2650 0.0200 2 202 16 17 GLU HG3 H 2.2650 0.0200 2 203 16 17 GLU C C 174.7320 0.3000 1 204 16 17 GLU CA C 55.5670 0.3000 1 205 16 17 GLU CB C 26.9390 0.3000 1 206 16 17 GLU CG C 33.5290 0.3000 1 207 16 17 GLU N N 120.8990 0.3000 1 208 17 18 GLY H H 8.8400 0.0200 1 209 17 18 GLY HA2 H 3.6450 0.0200 1 210 17 18 GLY HA3 H 4.2840 0.0200 1 211 17 18 GLY C C 171.2280 0.3000 1 212 17 18 GLY CA C 42.2370 0.3000 1 213 17 18 GLY N N 112.7900 0.3000 1 214 18 19 LYS H H 7.6200 0.0200 1 215 18 19 LYS HA H 4.2580 0.0200 1 216 18 19 LYS HB2 H 1.3220 0.0200 1 217 18 19 LYS HB3 H 1.9260 0.0200 1 218 18 19 LYS HG2 H 1.0660 0.0200 1 219 18 19 LYS HG3 H 1.3520 0.0200 1 220 18 19 LYS HD2 H 1.3650 0.0200 2 221 18 19 LYS HD3 H 1.3650 0.0200 2 222 18 19 LYS HE2 H 2.9380 0.0200 2 223 18 19 LYS HE3 H 2.9380 0.0200 2 224 18 19 LYS C C 171.9290 0.3000 1 225 18 19 LYS CA C 53.0070 0.3000 1 226 18 19 LYS CB C 29.3590 0.3000 1 227 18 19 LYS CG C 23.1770 0.3000 1 228 18 19 LYS CD C 26.9050 0.3000 1 229 18 19 LYS CE C 39.9200 0.3000 1 230 18 19 LYS N N 120.6750 0.3000 1 231 19 20 ASN H H 7.8490 0.0200 1 232 19 20 ASN HA H 4.8870 0.0200 1 233 19 20 ASN HB2 H 2.6190 0.0200 1 234 19 20 ASN HB3 H 2.9680 0.0200 1 235 19 20 ASN HD21 H 7.3880 0.0200 1 236 19 20 ASN HD22 H 6.9200 0.0200 1 237 19 20 ASN C C 171.0350 0.3000 1 238 19 20 ASN CA C 50.6020 0.3000 1 239 19 20 ASN CB C 36.9690 0.3000 1 240 19 20 ASN N N 118.8510 0.3000 1 241 19 20 ASN ND2 N 112.5950 0.3000 1 242 20 21 LEU H H 8.1630 0.0200 1 243 20 21 LEU HA H 4.8000 0.0200 1 244 20 21 LEU HB2 H 1.3700 0.0200 1 245 20 21 LEU HB3 H 1.6470 0.0200 1 246 20 21 LEU HG H 1.4740 0.0200 1 247 20 21 LEU HD1 H 0.7000 0.0200 1 248 20 21 LEU HD2 H 0.8780 0.0200 1 249 20 21 LEU C C 173.1130 0.3000 1 250 20 21 LEU CA C 51.4660 0.3000 1 251 20 21 LEU CB C 43.5320 0.3000 1 252 20 21 LEU CG C 24.0870 0.3000 1 253 20 21 LEU CD1 C 24.7740 0.3000 1 254 20 21 LEU CD2 C 21.4100 0.3000 1 255 20 21 LEU N N 118.9780 0.3000 1 256 21 22 CYS H H 8.9070 0.0200 1 257 21 22 CYS HA H 6.0580 0.0200 1 258 21 22 CYS HB2 H 3.0130 0.0200 1 259 21 22 CYS HB3 H 2.9480 0.0200 1 260 21 22 CYS C C 173.5240 0.3000 1 261 21 22 CYS CA C 49.1980 0.3000 1 262 21 22 CYS CB C 36.2870 0.3000 1 263 21 22 CYS N N 115.4870 0.3000 1 264 22 23 TYR H H 9.1120 0.0200 1 265 22 23 TYR HA H 6.0570 0.0200 1 266 22 23 TYR HB2 H 2.9790 0.0200 1 267 22 23 TYR HB3 H 3.1120 0.0200 1 268 22 23 TYR HD1 H 6.5340 0.0200 3 269 22 23 TYR HD2 H 6.5340 0.0200 3 270 22 23 TYR HE1 H 6.5510 0.0200 3 271 22 23 TYR HE2 H 6.5510 0.0200 3 272 22 23 TYR C C 172.4360 0.3000 1 273 22 23 TYR CA C 53.5830 0.3000 1 274 22 23 TYR CB C 41.6060 0.3000 1 275 22 23 TYR CD1 C 130.7180 0.3000 1 276 22 23 TYR CD2 C 131.0050 0.3000 1 277 22 23 TYR CE1 C 114.9450 0.3000 1 278 22 23 TYR CE2 C 115.2800 0.3000 1 279 22 23 TYR N N 115.7200 0.3000 1 280 23 24 LYS H H 9.0190 0.0200 1 281 23 24 LYS HA H 4.8150 0.0200 1 282 23 24 LYS HB2 H 1.5020 0.0200 1 283 23 24 LYS HB3 H 1.6330 0.0200 1 284 23 24 LYS HG2 H 1.3840 0.0200 1 285 23 24 LYS HG3 H 1.4530 0.0200 1 286 23 24 LYS HD2 H 1.7090 0.0200 1 287 23 24 LYS HD3 H 1.7500 0.0200 1 288 23 24 LYS HE2 H 2.9520 0.0200 1 289 23 24 LYS HE3 H 3.0810 0.0200 1 290 23 24 LYS C C 170.3820 0.3000 1 291 23 24 LYS CA C 52.4850 0.3000 1 292 23 24 LYS CB C 34.0210 0.3000 1 293 23 24 LYS CG C 21.8690 0.3000 1 294 23 24 LYS CD C 27.4270 0.3000 1 295 23 24 LYS CE C 39.2460 0.3000 1 296 23 24 LYS N N 120.1850 0.3000 1 297 24 25 MET H H 8.2010 0.0200 1 298 24 25 MET HA H 5.1130 0.0200 1 299 24 25 MET HB2 H 1.5640 0.0200 1 300 24 25 MET HB3 H 1.7480 0.0200 1 301 24 25 MET HG2 H 1.2500 0.0200 1 302 24 25 MET HG3 H 1.6860 0.0200 1 303 24 25 MET HE H 1.8470 0.0200 1 304 24 25 MET C C 170.6000 0.3000 1 305 24 25 MET CA C 50.9460 0.3000 1 306 24 25 MET CB C 35.9910 0.3000 1 307 24 25 MET CG C 29.7790 0.3000 1 308 24 25 MET CE C 16.1220 0.3000 1 309 24 25 MET N N 122.4670 0.3000 1 310 25 26 PHE H H 9.4590 0.0200 1 311 25 26 PHE HA H 4.8280 0.0200 1 312 25 26 PHE HB2 H 2.4360 0.0200 1 313 25 26 PHE HB3 H 3.3590 0.0200 1 314 25 26 PHE HD1 H 7.0610 0.0200 3 315 25 26 PHE HD2 H 7.0610 0.0200 3 316 25 26 PHE HE1 H 7.1300 0.0200 3 317 25 26 PHE HE2 H 7.1300 0.0200 3 318 25 26 PHE HZ H 6.8990 0.0200 1 319 25 26 PHE C C 173.8380 0.3000 1 320 25 26 PHE CA C 53.7870 0.3000 1 321 25 26 PHE CB C 39.8640 0.3000 1 322 25 26 PHE CD1 C 129.5880 0.3000 1 323 25 26 PHE CD2 C 129.8080 0.3000 1 324 25 26 PHE CE1 C 126.5020 0.3000 1 325 25 26 PHE CE2 C 126.7890 0.3000 1 326 25 26 PHE CZ C 128.4590 0.3000 1 327 25 26 PHE N N 124.9670 0.3000 1 328 26 27 MET H H 9.2280 0.0200 1 329 26 27 MET HA H 5.0760 0.0200 1 330 26 27 MET HB2 H 2.0050 0.0200 1 331 26 27 MET HB3 H 2.3260 0.0200 1 332 26 27 MET HG2 H 2.6050 0.0200 1 333 26 27 MET HG3 H 2.8460 0.0200 1 334 26 27 MET HE H 2.0390 0.0200 1 335 26 27 MET C C 175.7470 0.3000 1 336 26 27 MET CA C 51.3820 0.3000 1 337 26 27 MET CB C 27.9430 0.3000 1 338 26 27 MET CG C 29.2980 0.3000 1 339 26 27 MET CE C 13.9120 0.3000 1 340 26 27 MET N N 119.6750 0.3000 1 341 27 28 MET H H 8.2920 0.0200 1 342 27 28 MET HA H 4.1130 0.0200 1 343 27 28 MET HB2 H 1.8880 0.0200 1 344 27 28 MET HB3 H 2.0020 0.0200 1 345 27 28 MET HG2 H 1.9970 0.0200 1 346 27 28 MET HG3 H 2.5970 0.0200 1 347 27 28 MET HE H 2.0530 0.0200 1 348 27 28 MET C C 173.3550 0.3000 1 349 27 28 MET CA C 54.2600 0.3000 1 350 27 28 MET CB C 28.4010 0.3000 1 351 27 28 MET CG C 29.9870 0.3000 1 352 27 28 MET CE C 13.3270 0.3000 1 353 27 28 MET N N 121.6370 0.3000 1 354 28 29 SER H H 7.6050 0.0200 1 355 28 29 SER HA H 4.1700 0.0200 1 356 28 29 SER HB2 H 4.0150 0.0200 1 357 28 29 SER HB3 H 3.7800 0.0200 1 358 28 29 SER C C 173.8950 0.3000 1 359 28 29 SER CA C 52.9600 0.3000 1 360 28 29 SER CB C 60.4300 0.3000 1 361 28 29 SER N N 109.4630 0.3000 1 362 29 30 ASP H H 7.8720 0.0200 1 363 29 30 ASP HA H 4.6290 0.0200 1 364 29 30 ASP HB2 H 2.6670 0.0200 1 365 29 30 ASP HB3 H 2.8760 0.0200 1 366 29 30 ASP C C 172.4120 0.3000 1 367 29 30 ASP CA C 52.4700 0.3000 1 368 29 30 ASP N N 119.9450 0.3000 1 369 30 31 LEU H H 8.7270 0.0200 1 370 30 31 LEU HA H 3.9990 0.0200 1 371 30 31 LEU HB2 H 1.3300 0.0200 1 372 30 31 LEU HB3 H 1.5020 0.0200 1 373 30 31 LEU HG H 1.5880 0.0200 1 374 30 31 LEU HD1 H 0.6950 0.0200 1 375 30 31 LEU HD2 H 0.7850 0.0200 1 376 30 31 LEU C C 173.5000 0.3000 1 377 30 31 LEU CA C 52.5710 0.3000 1 378 30 31 LEU CB C 37.8710 0.3000 1 379 30 31 LEU CG C 24.0730 0.3000 1 380 30 31 LEU CD1 C 20.8490 0.3000 1 381 30 31 LEU CD2 C 22.8240 0.3000 1 382 30 31 LEU N N 125.0800 0.3000 1 383 31 32 THR H H 8.6570 0.0200 1 384 31 32 THR HA H 4.3700 0.0200 1 385 31 32 THR HB H 4.2790 0.0200 1 386 31 32 THR HG2 H 1.1900 0.0200 1 387 31 32 THR C C 175.9160 0.3000 1 388 31 32 THR CA C 60.6360 0.3000 1 389 31 32 THR CB C 67.2840 0.3000 1 390 31 32 THR CG2 C 19.1070 0.3000 1 391 31 32 THR N N 109.4830 0.3000 1 392 32 33 ILE H H 7.0530 0.0200 1 393 32 33 ILE HA H 4.8100 0.0200 1 394 32 33 ILE HB H 1.8510 0.0200 1 395 32 33 ILE HG12 H 1.1830 0.0200 1 396 32 33 ILE HG13 H 1.6180 0.0200 1 397 32 33 ILE HG2 H 0.9050 0.0200 1 398 32 33 ILE HD1 H 0.8200 0.0200 1 399 32 33 ILE CA C 54.8620 0.3000 1 400 32 33 ILE CB C 38.0820 0.3000 1 401 32 33 ILE CG1 C 24.2740 0.3000 1 402 32 33 ILE CG2 C 14.0550 0.3000 1 403 32 33 ILE CD1 C 9.8890 0.3000 1 404 32 33 ILE N N 121.8270 0.3000 1 405 33 34 PRO HA H 4.0010 0.0200 1 406 33 34 PRO HB2 H 1.1700 0.0200 1 407 33 34 PRO HB3 H 1.4640 0.0200 1 408 33 34 PRO HG2 H 1.6830 0.0200 1 409 33 34 PRO HG3 H 1.8770 0.0200 1 410 33 34 PRO HD2 H 3.8280 0.0200 1 411 33 34 PRO HD3 H 3.9070 0.0200 1 412 33 34 PRO C C 173.6200 0.3000 1 413 33 34 PRO CA C 59.7450 0.3000 1 414 33 34 PRO CB C 29.1540 0.3000 1 415 33 34 PRO CG C 24.0770 0.3000 1 416 33 34 PRO CD C 48.2150 0.3000 1 417 34 35 VAL H H 8.6880 0.0200 1 418 34 35 VAL HA H 4.3120 0.0200 1 419 34 35 VAL HB H 2.1860 0.0200 1 420 34 35 VAL HG1 H 0.8420 0.0200 1 421 34 35 VAL HG2 H 1.0120 0.0200 1 422 34 35 VAL C C 173.3790 0.3000 1 423 34 35 VAL CA C 59.0440 0.3000 1 424 34 35 VAL CB C 30.1230 0.3000 1 425 34 35 VAL CG1 C 17.4050 0.3000 1 426 34 35 VAL CG2 C 19.3270 0.3000 1 427 34 35 VAL N N 114.5610 0.3000 1 428 35 36 LYS H H 7.3350 0.0200 1 429 35 36 LYS HA H 4.5320 0.0200 1 430 35 36 LYS HB2 H 1.6670 0.0200 1 431 35 36 LYS HB3 H 1.9660 0.0200 1 432 35 36 LYS HG2 H 1.5720 0.0200 1 433 35 36 LYS HG3 H 1.6610 0.0200 1 434 35 36 LYS HD2 H 1.7460 0.0200 2 435 35 36 LYS HD3 H 1.7460 0.0200 2 436 35 36 LYS HE2 H 3.0310 0.0200 2 437 35 36 LYS HE3 H 3.0310 0.0200 2 438 35 36 LYS C C 172.0010 0.3000 1 439 35 36 LYS CA C 53.6840 0.3000 1 440 35 36 LYS CB C 35.5500 0.3000 1 441 35 36 LYS CG C 23.7270 0.3000 1 442 35 36 LYS CD C 27.1180 0.3000 1 443 35 36 LYS CE C 39.3520 0.3000 1 444 35 36 LYS N N 117.7580 0.3000 1 445 36 37 ARG H H 8.2440 0.0200 1 446 36 37 ARG HA H 4.3920 0.0200 1 447 36 37 ARG HB2 H 1.3610 0.0200 1 448 36 37 ARG HB3 H 1.5960 0.0200 1 449 36 37 ARG HG2 H 1.3960 0.0200 2 450 36 37 ARG HG3 H 1.3960 0.0200 2 451 36 37 ARG HD2 H 2.6990 0.0200 2 452 36 37 ARG HD3 H 2.6990 0.0200 2 453 36 37 ARG C C 171.4210 0.3000 1 454 36 37 ARG CA C 52.8230 0.3000 1 455 36 37 ARG CB C 34.2640 0.3000 1 456 36 37 ARG CG C 27.3040 0.3000 1 457 36 37 ARG CD C 42.0810 0.3000 1 458 36 37 ARG N N 121.9810 0.3000 1 459 37 38 GLY H H 6.7760 0.0200 1 460 37 38 GLY HA2 H 3.9280 0.0200 1 461 37 38 GLY HA3 H 4.2460 0.0200 1 462 37 38 GLY C C 168.3770 0.3000 1 463 37 38 GLY CA C 44.1450 0.3000 1 464 37 38 GLY N N 107.3830 0.3000 1 465 38 39 CYS H H 8.6440 0.0200 1 466 38 39 CYS HA H 5.9100 0.0200 1 467 38 39 CYS HB2 H 2.8980 0.0200 1 468 38 39 CYS HB3 H 3.4080 0.0200 1 469 38 39 CYS C C 171.1070 0.3000 1 470 38 39 CYS CA C 53.4120 0.3000 1 471 38 39 CYS CB C 44.8600 0.3000 1 472 38 39 CYS N N 121.1540 0.3000 1 473 39 40 ILE H H 9.7840 0.0200 1 474 39 40 ILE HA H 4.3650 0.0200 1 475 39 40 ILE HB H 1.5880 0.0200 1 476 39 40 ILE HG12 H 1.3990 0.0200 1 477 39 40 ILE HG13 H 1.6000 0.0200 1 478 39 40 ILE HG2 H 0.4980 0.0200 1 479 39 40 ILE HD1 H 0.3190 0.0200 1 480 39 40 ILE C C 168.1840 0.3000 1 481 39 40 ILE CA C 58.9980 0.3000 1 482 39 40 ILE CB C 40.0670 0.3000 1 483 39 40 ILE CG1 C 27.4850 0.3000 1 484 39 40 ILE CG2 C 13.9040 0.3000 1 485 39 40 ILE CD1 C 11.7440 0.3000 1 486 39 40 ILE N N 122.9590 0.3000 1 487 40 41 ASP H H 8.6360 0.0200 1 488 40 41 ASP HA H 4.8440 0.0200 1 489 40 41 ASP HB2 H 2.7620 0.0200 2 490 40 41 ASP HB3 H 2.7620 0.0200 2 491 40 41 ASP C C 172.9920 0.3000 1 492 40 41 ASP CA C 51.8340 0.3000 1 493 40 41 ASP CB C 37.6340 0.3000 1 494 40 41 ASP N N 118.2730 0.3000 1 495 41 42 VAL H H 7.6760 0.0200 1 496 41 42 VAL HA H 3.9710 0.0200 1 497 41 42 VAL HB H 1.7300 0.0200 1 498 41 42 VAL HG1 H 0.7650 0.0200 1 499 41 42 VAL HG2 H 0.7650 0.0200 1 500 41 42 VAL C C 171.3490 0.3000 1 501 41 42 VAL CA C 57.8360 0.3000 1 502 41 42 VAL CB C 32.7340 0.3000 1 503 41 42 VAL CG1 C 23.4560 0.3000 1 504 41 42 VAL CG2 C 18.0860 0.3000 1 505 41 42 VAL N N 120.1950 0.3000 1 506 42 43 CYS H H 8.8180 0.0200 1 507 42 43 CYS HA H 4.4180 0.0200 1 508 42 43 CYS HB2 H 2.7080 0.0200 1 509 42 43 CYS HB3 H 3.0580 0.0200 1 510 42 43 CYS CA C 52.4190 0.3000 1 511 42 43 CYS CB C 39.6590 0.3000 1 512 42 43 CYS N N 128.8510 0.3000 1 513 43 44 PRO HA H 4.0490 0.0200 1 514 43 44 PRO HB2 H 0.5730 0.0200 1 515 43 44 PRO HB3 H 1.8320 0.0200 1 516 43 44 PRO HG2 H 0.5710 0.0200 1 517 43 44 PRO HG3 H 1.2590 0.0200 1 518 43 44 PRO HD2 H 2.3100 0.0200 1 519 43 44 PRO HD3 H 3.8630 0.0200 1 520 43 44 PRO C C 173.1670 0.3000 1 521 43 44 PRO CA C 59.4860 0.3000 1 522 43 44 PRO CB C 28.7220 0.3000 1 523 43 44 PRO CG C 24.6910 0.3000 1 524 43 44 PRO CD C 48.3090 0.3000 1 525 44 45 LYS H H 7.8780 0.0200 1 526 44 45 LYS HA H 4.1670 0.0200 1 527 44 45 LYS HB2 H 1.7330 0.0200 1 528 44 45 LYS HB3 H 1.8650 0.0200 1 529 44 45 LYS HG2 H 1.5580 0.0200 1 530 44 45 LYS HG3 H 1.6600 0.0200 1 531 44 45 LYS HD2 H 1.6190 0.0200 1 532 44 45 LYS HD3 H 1.7370 0.0200 1 533 44 45 LYS HE2 H 2.9030 0.0200 2 534 44 45 LYS HE3 H 2.9030 0.0200 2 535 44 45 LYS C C 173.8860 0.3000 1 536 44 45 LYS CA C 53.2580 0.3000 1 537 44 45 LYS CB C 30.6280 0.3000 1 538 44 45 LYS CG C 22.1450 0.3000 1 539 44 45 LYS CD C 26.5570 0.3000 1 540 44 45 LYS CE C 39.3510 0.3000 1 541 44 45 LYS N N 118.5220 0.3000 1 542 45 46 ASN H H 8.3710 0.0200 1 543 45 46 ASN HA H 4.9260 0.0200 1 544 45 46 ASN HB2 H 2.8410 0.0200 1 545 45 46 ASN HB3 H 3.2350 0.0200 1 546 45 46 ASN HD21 H 7.6350 0.0200 1 547 45 46 ASN HD22 H 7.3560 0.0200 1 548 45 46 ASN C C 172.9680 0.3000 1 549 45 46 ASN CA C 50.9610 0.3000 1 550 45 46 ASN CB C 36.2570 0.3000 1 551 45 46 ASN N N 120.2310 0.3000 1 552 45 46 ASN ND2 N 111.9890 0.3000 1 553 46 47 SER H H 8.9930 0.0200 1 554 46 47 SER HA H 5.0010 0.0200 1 555 46 47 SER HB2 H 4.4150 0.0200 1 556 46 47 SER HB3 H 3.9520 0.0200 1 557 46 47 SER C C 171.2760 0.3000 1 558 46 47 SER CA C 53.5290 0.3000 1 559 46 47 SER CB C 64.2180 0.3000 1 560 46 47 SER N N 117.7020 0.3000 1 561 47 48 LEU H H 8.3100 0.0200 1 562 47 48 LEU HA H 4.2510 0.0200 1 563 47 48 LEU HB2 H 1.6280 0.0200 1 564 47 48 LEU HB3 H 1.6890 0.0200 1 565 47 48 LEU HG H 1.7620 0.0200 1 566 47 48 LEU HD1 H 0.9630 0.0200 1 567 47 48 LEU HD2 H 0.8950 0.0200 1 568 47 48 LEU C C 175.0220 0.3000 1 569 47 48 LEU CA C 54.6350 0.3000 1 570 47 48 LEU CB C 39.1700 0.3000 1 571 47 48 LEU CG C 24.4800 0.3000 1 572 47 48 LEU CD1 C 22.2850 0.3000 1 573 47 48 LEU CD2 C 20.5280 0.3000 1 574 47 48 LEU N N 117.8450 0.3000 1 575 48 49 LEU H H 8.1620 0.0200 1 576 48 49 LEU HA H 4.4690 0.0200 1 577 48 49 LEU HB2 H 1.5790 0.0200 1 578 48 49 LEU HB3 H 1.6900 0.0200 1 579 48 49 LEU HG H 1.6090 0.0200 1 580 48 49 LEU HD1 H 0.8430 0.0200 1 581 48 49 LEU HD2 H 0.9120 0.0200 1 582 48 49 LEU C C 175.1670 0.3000 1 583 48 49 LEU CA C 53.3910 0.3000 1 584 48 49 LEU CB C 42.3030 0.3000 1 585 48 49 LEU CG C 24.8650 0.3000 1 586 48 49 LEU CD1 C 20.3560 0.3000 1 587 48 49 LEU CD2 C 22.2450 0.3000 1 588 48 49 LEU N N 114.8800 0.3000 1 589 49 50 VAL H H 7.4830 0.0200 1 590 49 50 VAL HA H 5.0310 0.0200 1 591 49 50 VAL HB H 1.8460 0.0200 1 592 49 50 VAL HG1 H 0.9080 0.0200 1 593 49 50 VAL HG2 H 0.8250 0.0200 1 594 49 50 VAL C C 168.3290 0.3000 1 595 49 50 VAL CA C 57.4190 0.3000 1 596 49 50 VAL CB C 33.7050 0.3000 1 597 49 50 VAL CG1 C 16.9730 0.3000 1 598 49 50 VAL CG2 C 19.5190 0.3000 1 599 49 50 VAL N N 116.0160 0.3000 1 600 50 51 LYS H H 8.7040 0.0200 1 601 50 51 LYS HA H 4.7720 0.0200 1 602 50 51 LYS HB2 H 1.6350 0.0200 1 603 50 51 LYS HB3 H 1.8070 0.0200 1 604 50 51 LYS HG2 H 1.2080 0.0200 1 605 50 51 LYS HG3 H 1.5760 0.0200 1 606 50 51 LYS HD2 H 1.4970 0.0200 1 607 50 51 LYS HD3 H 1.3420 0.0200 1 608 50 51 LYS HE2 H 2.8310 0.0200 2 609 50 51 LYS HE3 H 2.8310 0.0200 2 610 50 51 LYS C C 171.7840 0.3000 1 611 50 51 LYS CA C 51.6620 0.3000 1 612 50 51 LYS CB C 34.6360 0.3000 1 613 50 51 LYS CG C 22.9680 0.3000 1 614 50 51 LYS CD C 27.1220 0.3000 1 615 50 51 LYS CE C 39.7230 0.3000 1 616 50 51 LYS N N 122.2960 0.3000 1 617 51 52 TYR H H 9.2170 0.0200 1 618 51 52 TYR HA H 5.3370 0.0200 1 619 51 52 TYR HB2 H 2.7380 0.0200 1 620 51 52 TYR HB3 H 2.9460 0.0200 1 621 51 52 TYR HD1 H 6.7890 0.0200 3 622 51 52 TYR HD2 H 6.7890 0.0200 3 623 51 52 TYR HE1 H 6.4180 0.0200 3 624 51 52 TYR HE2 H 6.4180 0.0200 3 625 51 52 TYR C C 173.1370 0.3000 1 626 51 52 TYR CA C 54.9370 0.3000 1 627 51 52 TYR CB C 39.2030 0.3000 1 628 51 52 TYR CD1 C 130.4300 0.3000 1 629 51 52 TYR CD2 C 130.6460 0.3000 1 630 51 52 TYR CE1 C 116.0430 0.3000 1 631 51 52 TYR CE2 C 116.4100 0.3000 1 632 51 52 TYR N N 123.8440 0.3000 1 633 52 53 VAL H H 8.9250 0.0200 1 634 52 53 VAL HA H 4.5290 0.0200 1 635 52 53 VAL HB H 2.0790 0.0200 1 636 52 53 VAL HG1 H 1.0490 0.0200 1 637 52 53 VAL HG2 H 1.1230 0.0200 1 638 52 53 VAL C C 173.6690 0.3000 1 639 52 53 VAL CA C 59.6680 0.3000 1 640 52 53 VAL CB C 32.1210 0.3000 1 641 52 53 VAL CG1 C 18.3460 0.3000 1 642 52 53 VAL CG2 C 18.2700 0.3000 1 643 52 53 VAL N N 121.5930 0.3000 1 644 53 54 CYS H H 9.4820 0.0200 1 645 53 54 CYS HA H 5.8270 0.0200 1 646 53 54 CYS HB2 H 3.0640 0.0200 1 647 53 54 CYS HB3 H 3.7640 0.0200 1 648 53 54 CYS C C 169.8270 0.3000 1 649 53 54 CYS CA C 52.2920 0.3000 1 650 53 54 CYS CB C 46.8250 0.3000 1 651 53 54 CYS N N 125.4530 0.3000 1 652 54 55 CYS H H 9.2070 0.0200 1 653 54 55 CYS HA H 5.0780 0.0200 1 654 54 55 CYS HB2 H 3.3750 0.0200 1 655 54 55 CYS HB3 H 3.6060 0.0200 1 656 54 55 CYS C C 170.6720 0.3000 1 657 54 55 CYS CA C 52.5750 0.3000 1 658 54 55 CYS CB C 43.3320 0.3000 1 659 54 55 CYS N N 118.5050 0.3000 1 660 55 56 ASN H H 8.4880 0.0200 1 661 55 56 ASN HA H 5.1200 0.0200 1 662 55 56 ASN HB2 H 2.6140 0.0200 1 663 55 56 ASN HB3 H 3.3540 0.0200 1 664 55 56 ASN HD21 H 7.4720 0.0200 1 665 55 56 ASN HD22 H 6.6740 0.0200 1 666 55 56 ASN C C 172.0500 0.3000 1 667 55 56 ASN CA C 50.6540 0.3000 1 668 55 56 ASN CB C 37.3220 0.3000 1 669 55 56 ASN N N 118.6820 0.3000 1 670 55 56 ASN ND2 N 109.7150 0.3000 1 671 56 57 THR H H 7.5400 0.0200 1 672 56 57 THR HA H 4.6970 0.0200 1 673 56 57 THR HB H 4.2520 0.0200 1 674 56 57 THR HG2 H 1.1510 0.0200 1 675 56 57 THR C C 170.9380 0.3000 1 676 56 57 THR CA C 57.4210 0.3000 1 677 56 57 THR CB C 69.3900 0.3000 1 678 56 57 THR CG2 C 19.3180 0.3000 1 679 56 57 THR N N 110.3150 0.3000 1 680 57 58 ASP H H 8.1500 0.0200 1 681 57 58 ASP HA H 4.7880 0.0200 1 682 57 58 ASP HB2 H 2.2670 0.0200 1 683 57 58 ASP HB3 H 2.4620 0.0200 1 684 57 58 ASP C C 175.0220 0.3000 1 685 57 58 ASP CA C 53.0750 0.3000 1 686 57 58 ASP CB C 39.0420 0.3000 1 687 57 58 ASP N N 118.3950 0.3000 1 688 58 59 ARG H H 9.6170 0.0200 1 689 58 59 ARG HA H 3.3770 0.0200 1 690 58 59 ARG HB2 H 1.6200 0.0200 1 691 58 59 ARG HB3 H 2.1530 0.0200 1 692 58 59 ARG HG2 H 0.8300 0.0200 1 693 58 59 ARG HG3 H 1.3260 0.0200 1 694 58 59 ARG HD2 H 2.2040 0.0200 1 695 58 59 ARG HD3 H 2.6010 0.0200 1 696 58 59 ARG HE H 8.1190 0.0200 1 697 58 59 ARG C C 172.0980 0.3000 1 698 58 59 ARG CA C 55.4470 0.3000 1 699 58 59 ARG CB C 24.5960 0.3000 1 700 58 59 ARG CG C 25.3250 0.3000 1 701 58 59 ARG CD C 40.4540 0.3000 1 702 58 59 ARG N N 115.4230 0.3000 1 703 59 60 CYS H H 7.5360 0.0200 1 704 59 60 CYS HA H 4.4350 0.0200 1 705 59 60 CYS HB2 H 3.3110 0.0200 1 706 59 60 CYS HB3 H 3.5970 0.0200 1 707 59 60 CYS C C 170.2370 0.3000 1 708 59 60 CYS CA C 53.6540 0.3000 1 709 59 60 CYS CB C 43.2080 0.3000 1 710 59 60 CYS N N 111.8110 0.3000 1 711 60 61 ASN H H 8.9370 0.0200 1 712 60 61 ASN HA H 4.3290 0.0200 1 713 60 61 ASN HB2 H 2.2910 0.0200 1 714 60 61 ASN HB3 H 2.6840 0.0200 1 715 60 61 ASN HD21 H 7.5060 0.0200 1 716 60 61 ASN HD22 H 7.6980 0.0200 1 717 60 61 ASN CA C 51.5870 0.3000 1 718 60 61 ASN CB C 37.0550 0.3000 1 719 60 61 ASN N N 127.0910 0.3000 1 720 60 61 ASN ND2 N 116.7110 0.3000 1 stop_ save_