data_27086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Heteronuclear chemical shifts of native cytotoxin-1 from N. oxiana ; _BMRB_accession_number 27086 _BMRB_flat_file_name bmr27086.str _Entry_type original _Submission_date 2017-04-27 _Accession_date 2017-04-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Obtained at natural abundance of 13C, 15N nuclei via comparison with recombinant 13C,15N-labeled toxin, containing additional Met0-residue at the N-terminus. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubinnyi Maxim A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 372 "13C chemical shifts" 222 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-15 original BMRB . stop_ _Original_release_date 2017-04-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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_name_full Biochemistry _Journal_volume 56 _Journal_issue 34 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4468 _Page_last 4477 _Year 2017 _Details . loop_ _Keyword 'chemical shifts' 'molecular dynamics' 'recombinant production' 'spatial structure' 'three-finger cytotoxins (cardiotoxins)' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'single polypeptide chain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytotoxin-1, major form' $cytotoxin-1 'cytotoxin-1, minor form' $cytotoxin-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytotoxin-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cytotoxin-1 _Molecular_mass 6813.2 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; LKCNKLVPIAYKTCPEGKNL CYKMFMMSDLTIPVKRGCID VCPKNSLLVKYVCCNTDRCN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LYS 3 CYS 4 ASN 5 LYS 6 LEU 7 VAL 8 PRO 9 ILE 10 ALA 11 TYR 12 LYS 13 THR 14 CYS 15 PRO 16 GLU 17 GLY 18 LYS 19 ASN 20 LEU 21 CYS 22 TYR 23 LYS 24 MET 25 PHE 26 MET 27 MET 28 SER 29 ASP 30 LEU 31 THR 32 ILE 33 PRO 34 VAL 35 LYS 36 ARG 37 GLY 38 CYS 39 ILE 40 ASP 41 VAL 42 CYS 43 PRO 44 LYS 45 ASN 46 SER 47 LEU 48 LEU 49 VAL 50 LYS 51 TYR 52 VAL 53 CYS 54 CYS 55 ASN 56 THR 57 ASP 58 ARG 59 CYS 60 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P01451 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cytotoxin-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_name _Details $cytotoxin-1 'purified from the natural source' . Naja oxiana . . 'purified from venom of cobra N. oxiana' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 6.1, TE=303 K' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytotoxin-1 3 mM 'natural abundance' H2O 0.5 mL 'natural abundance' D2O 0.1 mL '[U-99% 2H]' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytotoxin-1 3 mM 'natural abundance' D2O 0.6 mL '[U-100% 2H]' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift calculation' collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'ordinary probehead' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_NH2_only_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 90%H2O/10%D2O loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 1 mM pH 6.1 0.1 pH pressure 1 1 bar temperature 303 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '100% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 1 mM pD 6.1 0.1 pH temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; 1H chemical shifts were referenced to water signal (4.75 ppm at 303 K). Indirect referencing for 13C, 15N- chemical shifts 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 water C 13 protons ppm 4.75 internal indirect . . . 0.251449530 water H 1 protons ppm 4.75 internal direct . . . 1 water N 15 protons ppm 4.75 internal indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cytotoxin-1, major form' _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 1 1 LEU H H 8.690 0.020 1 2 1 1 LEU HA H 4.082 0.020 1 3 1 1 LEU HB2 H 1.392 0.020 2 4 1 1 LEU HB3 H 1.458 0.020 2 5 1 1 LEU HG H 1.231 0.020 1 6 1 1 LEU HD1 H 0.732 0.020 1 7 1 1 LEU HD2 H 0.789 0.020 1 8 1 1 LEU CA C 52.635 0.300 1 9 1 1 LEU CB C 42.402 0.300 1 10 1 1 LEU CG C 29.739 0.300 1 11 1 1 LEU CD1 C 21.235 0.300 1 12 1 1 LEU CD2 C 19.649 0.300 1 13 1 1 LEU N N 128.169 0.300 1 14 2 2 LYS H H 8.161 0.020 1 15 2 2 LYS HA H 5.240 0.020 1 16 2 2 LYS HB2 H 1.358 0.020 1 17 2 2 LYS HB3 H 1.289 0.020 1 18 2 2 LYS HG2 H 1.291 0.020 2 19 2 2 LYS HG3 H 1.282 0.020 2 20 2 2 LYS HD2 H 1.185 0.020 2 21 2 2 LYS HD3 H 1.185 0.020 2 22 2 2 LYS HE2 H 2.795 0.020 2 23 2 2 LYS HE3 H 2.861 0.020 2 24 2 2 LYS CA C 51.719 0.300 1 25 2 2 LYS CB C 32.854 0.300 1 26 2 2 LYS CG C 21.960 0.300 1 27 2 2 LYS CD C 26.786 0.300 1 28 2 2 LYS CE C 39.125 0.300 1 29 2 2 LYS N N 122.796 0.300 1 30 3 3 CYS H H 8.716 0.020 1 31 3 3 CYS HA H 5.073 0.020 1 32 3 3 CYS HB2 H 2.416 0.020 1 33 3 3 CYS HB3 H 2.808 0.020 1 34 3 3 CYS CA C 49.345 0.300 1 35 3 3 CYS CB C 38.393 0.300 1 36 3 3 CYS N N 117.188 0.300 1 37 4 4 ASN H H 9.643 0.020 1 38 4 4 ASN HA H 4.879 0.020 1 39 4 4 ASN HB2 H 2.242 0.020 1 40 4 4 ASN HB3 H 2.661 0.020 1 41 4 4 ASN HD21 H 7.597 0.020 1 42 4 4 ASN HD22 H 6.647 0.020 1 43 4 4 ASN CA C 52.017 0.300 1 44 4 4 ASN CB C 36.053 0.300 1 45 4 4 ASN N N 121.856 0.300 1 46 4 4 ASN ND2 N 115.034 0.300 1 47 5 5 LYS H H 7.918 0.020 1 48 5 5 LYS HA H 4.218 0.020 1 49 5 5 LYS HB2 H 1.509 0.020 1 50 5 5 LYS HB3 H 2.041 0.020 1 51 5 5 LYS HG2 H 1.215 0.020 2 52 5 5 LYS HG3 H 1.215 0.020 2 53 5 5 LYS HD2 H 1.556 0.020 2 54 5 5 LYS HD3 H 1.568 0.020 2 55 5 5 LYS HE2 H 2.796 0.020 2 56 5 5 LYS HE3 H 2.861 0.020 2 57 5 5 LYS CA C 52.462 0.300 1 58 5 5 LYS CB C 30.876 0.300 1 59 5 5 LYS CG C 23.434 0.300 1 60 5 5 LYS CD C 26.785 0.300 1 61 5 5 LYS CE C 39.174 0.300 1 62 5 5 LYS N N 118.585 0.300 1 63 6 6 LEU H H 8.164 0.020 1 64 6 6 LEU HA H 3.636 0.020 1 65 6 6 LEU HB2 H 1.613 0.020 1 66 6 6 LEU HB3 H 1.715 0.020 1 67 6 6 LEU HG H 1.517 0.020 1 68 6 6 LEU HD1 H 0.655 0.020 1 69 6 6 LEU HD2 H 0.835 0.020 1 70 6 6 LEU CA C 56.406 0.300 1 71 6 6 LEU CB C 39.242 0.300 1 72 6 6 LEU CG C 24.241 0.300 1 73 6 6 LEU CD1 C 20.746 0.300 1 74 6 6 LEU CD2 C 22.664 0.300 1 75 6 6 LEU N N 117.929 0.300 1 76 7 7 VAL H H 7.559 0.020 1 77 7 7 VAL HA H 4.427 0.020 1 78 7 7 VAL HB H 2.087 0.020 1 79 7 7 VAL HG1 H 0.930 0.020 1 80 7 7 VAL HG2 H 0.967 0.020 1 81 7 7 VAL CA C 56.694 0.300 1 82 7 7 VAL CB C 28.613 0.300 1 83 7 7 VAL CG1 C 17.790 0.300 1 84 7 7 VAL CG2 C 18.693 0.300 1 85 7 7 VAL N N 117.156 0.300 1 86 8 8 PRO HA H 4.484 0.020 1 87 8 8 PRO HB2 H 1.825 0.020 1 88 8 8 PRO HB3 H 2.190 0.020 1 89 8 8 PRO HG2 H 1.830 0.020 1 90 8 8 PRO HG3 H 1.940 0.020 1 91 8 8 PRO HD2 H 3.789 0.020 1 92 8 8 PRO HD3 H 3.930 0.020 1 93 8 8 PRO CA C 63.074 0.300 1 94 8 8 PRO CB C 28.076 0.300 1 95 8 8 PRO CG C 24.473 0.300 1 96 8 8 PRO CD C 48.589 0.300 1 97 9 9 ILE H H 7.070 0.020 1 98 9 9 ILE HA H 4.142 0.020 1 99 9 9 ILE HB H 2.033 0.020 1 100 9 9 ILE HG12 H 1.049 0.020 1 101 9 9 ILE HG13 H 1.293 0.020 1 102 9 9 ILE HG2 H 0.875 0.020 1 103 9 9 ILE HD1 H 0.845 0.020 1 104 9 9 ILE CA C 59.093 0.300 1 105 9 9 ILE CB C 35.450 0.300 1 106 9 9 ILE CG1 C 24.515 0.300 1 107 9 9 ILE CG2 C 15.456 0.300 1 108 9 9 ILE CD1 C 10.975 0.300 1 109 9 9 ILE N N 115.011 0.300 1 110 10 10 ALA H H 7.888 0.020 1 111 10 10 ALA HA H 4.568 0.020 1 112 10 10 ALA HB H 1.338 0.020 1 113 10 10 ALA CA C 48.160 0.300 1 114 10 10 ALA CB C 19.142 0.300 1 115 10 10 ALA N N 124.326 0.300 1 116 11 11 TYR H H 7.868 0.020 1 117 11 11 TYR HA H 5.229 0.020 1 118 11 11 TYR HB2 H 2.667 0.020 1 119 11 11 TYR HB3 H 2.793 0.020 1 120 11 11 TYR HD1 H 6.694 0.020 3 121 11 11 TYR HD2 H 6.694 0.020 3 122 11 11 TYR HE1 H 6.751 0.020 3 123 11 11 TYR HE2 H 6.751 0.020 3 124 11 11 TYR CA C 52.926 0.300 1 125 11 11 TYR CB C 38.451 0.300 1 126 11 11 TYR CG C 125.870 0.300 1 127 11 11 TYR CD1 C 130.410 0.300 1 128 11 11 TYR CD2 C 130.400 0.300 1 129 11 11 TYR CE1 C 115.530 0.300 1 130 11 11 TYR CE2 C 115.530 0.300 1 131 11 11 TYR CZ C 155.030 0.300 1 132 11 11 TYR N N 114.800 0.300 1 133 12 12 LYS H H 9.090 0.020 1 134 12 12 LYS HA H 4.695 0.020 1 135 12 12 LYS HB2 H 1.719 0.020 1 136 12 12 LYS HB3 H 1.686 0.020 1 137 12 12 LYS HG2 H 1.235 0.020 1 138 12 12 LYS HG3 H 1.371 0.020 1 139 12 12 LYS HD2 H 1.673 0.020 2 140 12 12 LYS HD3 H 1.673 0.020 2 141 12 12 LYS HE2 H 2.994 0.020 2 142 12 12 LYS HE3 H 2.994 0.020 2 143 12 12 LYS CA C 51.501 0.300 1 144 12 12 LYS CB C 33.358 0.300 1 145 12 12 LYS CG C 21.085 0.300 1 146 12 12 LYS CD C 26.876 0.300 1 147 12 12 LYS CE C 39.236 0.300 1 148 12 12 LYS N N 118.442 0.300 1 149 13 13 THR H H 8.590 0.020 1 150 13 13 THR HA H 4.529 0.020 1 151 13 13 THR HB H 4.028 0.020 1 152 13 13 THR HG2 H 1.250 0.020 1 153 13 13 THR CA C 60.423 0.300 1 154 13 13 THR CB C 66.138 0.300 1 155 13 13 THR CG2 C 19.857 0.300 1 156 13 13 THR N N 119.653 0.300 1 157 14 14 CYS H H 9.357 0.020 1 158 14 14 CYS HA H 4.952 0.020 1 159 14 14 CYS HB2 H 2.856 0.020 1 160 14 14 CYS HB3 H 3.418 0.020 1 161 14 14 CYS CA C 49.313 0.300 1 162 14 14 CYS CB C 34.878 0.300 1 163 14 14 CYS N N 128.054 0.300 1 164 15 15 PRO HA H 4.550 0.020 1 165 15 15 PRO HB2 H 1.869 0.020 1 166 15 15 PRO HB3 H 2.364 0.020 1 167 15 15 PRO HG2 H 1.879 0.020 1 168 15 15 PRO HG3 H 2.120 0.020 1 169 15 15 PRO HD2 H 3.397 0.020 1 170 15 15 PRO HD3 H 3.956 0.020 1 171 15 15 PRO CA C 59.438 0.300 1 172 15 15 PRO CB C 29.710 0.300 1 173 15 15 PRO CG C 24.880 0.300 1 174 15 15 PRO CD C 47.954 0.300 1 175 16 16 GLU H H 8.550 0.020 1 176 16 16 GLU HA H 3.981 0.020 1 177 16 16 GLU HB2 H 1.969 0.020 1 178 16 16 GLU HB3 H 1.916 0.020 1 179 16 16 GLU HG2 H 2.275 0.020 2 180 16 16 GLU HG3 H 2.275 0.020 2 181 16 16 GLU CA C 55.516 0.300 1 182 16 16 GLU CB C 26.806 0.300 1 183 16 16 GLU CG C 33.294 0.300 1 184 16 16 GLU N N 120.932 0.300 1 185 17 17 GLY H H 8.907 0.020 1 186 17 17 GLY HA2 H 3.643 0.020 1 187 17 17 GLY HA3 H 4.280 0.020 1 188 17 17 GLY CA C 42.233 0.300 1 189 17 17 GLY N N 112.816 0.300 1 190 18 18 LYS H H 7.711 0.020 1 191 18 18 LYS HA H 4.250 0.020 1 192 18 18 LYS HB2 H 1.323 0.020 2 193 18 18 LYS HB3 H 1.928 0.020 2 194 18 18 LYS HG2 H 1.059 0.020 2 195 18 18 LYS HG3 H 1.311 0.020 2 196 18 18 LYS HD2 H 1.364 0.020 1 197 18 18 LYS HD3 H 1.364 0.020 1 198 18 18 LYS HE2 H 2.909 0.020 2 199 18 18 LYS HE3 H 2.909 0.020 2 200 18 18 LYS CA C 52.901 0.300 1 201 18 18 LYS CB C 29.275 0.300 1 202 18 18 LYS CG C 23.290 0.300 1 203 18 18 LYS CD C 27.008 0.300 1 204 18 18 LYS CE C 39.867 0.300 1 205 18 18 LYS N N 120.765 0.300 1 206 19 19 ASN H H 7.899 0.020 1 207 19 19 ASN HA H 4.868 0.020 1 208 19 19 ASN HB2 H 2.614 0.020 1 209 19 19 ASN HB3 H 2.955 0.020 1 210 19 19 ASN HD21 H 7.449 0.020 1 211 19 19 ASN HD22 H 6.976 0.020 1 212 19 19 ASN CA C 50.480 0.300 1 213 19 19 ASN CB C 36.963 0.300 1 214 19 19 ASN N N 118.560 0.300 1 215 19 19 ASN ND2 N 113.002 0.300 1 216 20 20 LEU H H 8.229 0.020 1 217 20 20 LEU HA H 4.756 0.020 1 218 20 20 LEU HB2 H 1.347 0.020 1 219 20 20 LEU HB3 H 1.634 0.020 1 220 20 20 LEU HG H 1.476 0.020 1 221 20 20 LEU HD1 H 0.701 0.020 1 222 20 20 LEU HD2 H 0.834 0.020 1 223 20 20 LEU CA C 51.629 0.300 1 224 20 20 LEU CB C 43.648 0.300 1 225 20 20 LEU CG C 23.907 0.300 1 226 20 20 LEU CD1 C 24.018 0.300 1 227 20 20 LEU CD2 C 21.436 0.300 1 228 20 20 LEU N N 119.071 0.300 1 229 21 21 CYS H H 9.003 0.020 1 230 21 21 CYS HA H 6.060 0.020 1 231 21 21 CYS HB2 H 2.942 0.020 1 232 21 21 CYS HB3 H 3.006 0.020 1 233 21 21 CYS CA C 49.170 0.300 1 234 21 21 CYS CB C 36.244 0.300 1 235 21 21 CYS N N 115.503 0.300 1 236 22 22 TYR H H 8.993 0.020 1 237 22 22 TYR HA H 6.051 0.020 1 238 22 22 TYR HB2 H 2.929 0.020 1 239 22 22 TYR HB3 H 3.079 0.020 1 240 22 22 TYR HD1 H 6.570 0.020 3 241 22 22 TYR HD2 H 6.570 0.020 3 242 22 22 TYR HE1 H 6.530 0.020 3 243 22 22 TYR HE2 H 6.530 0.020 3 244 22 22 TYR CA C 53.559 0.300 1 245 22 22 TYR CB C 41.604 0.300 1 246 22 22 TYR CG C 126.290 0.300 1 247 22 22 TYR CD1 C 130.550 0.300 1 248 22 22 TYR CD2 C 130.550 0.300 1 249 22 22 TYR CE1 C 114.780 0.300 1 250 22 22 TYR CE2 C 114.780 0.300 1 251 22 22 TYR CZ C 155.560 0.300 1 252 22 22 TYR N N 115.043 0.300 1 253 23 23 LYS H H 9.079 0.020 1 254 23 23 LYS HA H 4.796 0.020 1 255 23 23 LYS HB2 H 1.461 0.020 1 256 23 23 LYS HB3 H 1.613 0.020 1 257 23 23 LYS HG2 H 1.386 0.020 2 258 23 23 LYS HG3 H 1.460 0.020 2 259 23 23 LYS HD2 H 1.730 0.020 2 260 23 23 LYS HD3 H 1.741 0.020 2 261 23 23 LYS HE2 H 2.969 0.020 2 262 23 23 LYS HE3 H 3.042 0.020 2 263 23 23 LYS CA C 52.501 0.300 1 264 23 23 LYS CB C 34.061 0.300 1 265 23 23 LYS CG C 22.010 0.300 1 266 23 23 LYS CD C 27.243 0.300 1 267 23 23 LYS CE C 39.292 0.300 1 268 23 23 LYS N N 120.204 0.300 1 269 24 24 MET H H 8.296 0.020 1 270 24 24 MET HA H 5.095 0.020 1 271 24 24 MET HB2 H 1.502 0.020 1 272 24 24 MET HB3 H 1.751 0.020 1 273 24 24 MET HG2 H 1.277 0.020 1 274 24 24 MET HG3 H 1.647 0.020 1 275 24 24 MET CA C 51.037 0.300 1 276 24 24 MET CB C 36.073 0.300 1 277 24 24 MET CG C 29.783 0.300 1 278 24 24 MET N N 122.826 0.300 1 279 25 25 PHE H H 9.520 0.020 1 280 25 25 PHE HA H 4.818 0.020 1 281 25 25 PHE HB2 H 2.446 0.020 1 282 25 25 PHE HB3 H 3.349 0.020 1 283 25 25 PHE HD1 H 7.044 0.020 3 284 25 25 PHE HD2 H 7.044 0.020 3 285 25 25 PHE HE1 H 7.153 0.020 3 286 25 25 PHE HE2 H 7.153 0.020 3 287 25 25 PHE HZ H 6.902 0.020 1 288 25 25 PHE CA C 53.834 0.300 1 289 25 25 PHE CB C 39.939 0.300 1 290 25 25 PHE CG C 136.200 0.300 1 291 25 25 PHE CD1 C 129.400 0.300 1 292 25 25 PHE CD2 C 129.400 0.300 1 293 25 25 PHE CE1 C 127.800 0.300 1 294 25 25 PHE CE2 C 127.800 0.300 1 295 25 25 PHE CZ C 127.300 0.300 1 296 25 25 PHE N N 124.993 0.300 1 297 26 26 MET H H 9.318 0.020 1 298 26 26 MET HA H 5.075 0.020 1 299 26 26 MET HB2 H 1.994 0.020 1 300 26 26 MET HB3 H 2.312 0.020 1 301 26 26 MET HG2 H 2.591 0.020 1 302 26 26 MET HG3 H 2.832 0.020 1 303 26 26 MET CA C 51.493 0.300 1 304 26 26 MET CB C 27.976 0.300 1 305 26 26 MET CG C 29.239 0.300 1 306 26 26 MET N N 119.610 0.300 1 307 27 27 MET H H 8.374 0.020 1 308 27 27 MET HA H 4.114 0.020 1 309 27 27 MET HB2 H 1.872 0.020 1 310 27 27 MET HB3 H 1.991 0.020 1 311 27 27 MET HG2 H 2.089 0.020 1 312 27 27 MET HG3 H 2.603 0.020 1 313 27 27 MET CA C 54.099 0.300 1 314 27 27 MET CB C 28.409 0.300 1 315 27 27 MET CG C 30.040 0.300 1 316 27 27 MET N N 121.735 0.300 1 317 28 28 SER H H 7.676 0.020 1 318 28 28 SER HA H 4.158 0.020 1 319 28 28 SER HB2 H 3.763 0.020 1 320 28 28 SER HB3 H 4.022 0.020 1 321 28 28 SER CA C 56.448 0.300 1 322 28 28 SER CB C 60.434 0.300 1 323 28 28 SER N N 109.489 0.300 1 324 29 29 ASP H H 7.952 0.020 1 325 29 29 ASP HA H 4.616 0.020 1 326 29 29 ASP HB2 H 2.638 0.020 1 327 29 29 ASP HB3 H 2.861 0.020 1 328 29 29 ASP CA C 52.324 0.300 1 329 29 29 ASP CB C 38.516 0.300 1 330 29 29 ASP N N 119.979 0.300 1 331 30 30 LEU H H 8.800 0.020 1 332 30 30 LEU HA H 3.981 0.020 1 333 30 30 LEU HB2 H 1.266 0.020 1 334 30 30 LEU HB3 H 1.447 0.020 1 335 30 30 LEU HG H 1.597 0.020 1 336 30 30 LEU HD1 H 0.631 0.020 1 337 30 30 LEU HD2 H 0.777 0.020 1 338 30 30 LEU CA C 52.559 0.300 1 339 30 30 LEU CB C 37.866 0.300 1 340 30 30 LEU CG C 23.907 0.300 1 341 30 30 LEU CD1 C 20.771 0.300 1 342 30 30 LEU CD2 C 22.798 0.300 1 343 30 30 LEU N N 125.236 0.300 1 344 31 31 THR H H 8.720 0.020 1 345 31 31 THR HA H 4.355 0.020 1 346 31 31 THR HB H 4.283 0.020 1 347 31 31 THR HG2 H 1.154 0.020 1 348 31 31 THR CA C 60.575 0.300 1 349 31 31 THR CB C 67.264 0.300 1 350 31 31 THR CG2 C 19.036 0.300 1 351 31 31 THR N N 109.527 0.300 1 352 32 32 ILE H H 7.142 0.020 1 353 32 32 ILE HA H 4.824 0.020 1 354 32 32 ILE HB H 1.839 0.020 1 355 32 32 ILE HG12 H 1.149 0.020 1 356 32 32 ILE HG13 H 1.589 0.020 1 357 32 32 ILE HG2 H 0.856 0.020 1 358 32 32 ILE HD1 H 0.830 0.020 1 359 32 32 ILE CA C 54.768 0.300 1 360 32 32 ILE CB C 38.030 0.300 1 361 32 32 ILE CG1 C 24.247 0.300 1 362 32 32 ILE CG2 C 14.068 0.300 1 363 32 32 ILE CD1 C 10.000 0.300 1 364 32 32 ILE N N 121.841 0.300 1 365 33 33 PRO HA H 4.008 0.020 1 366 33 33 PRO HB2 H 1.157 0.020 1 367 33 33 PRO HB3 H 1.493 0.020 1 368 33 33 PRO HG2 H 1.655 0.020 1 369 33 33 PRO HG3 H 1.864 0.020 1 370 33 33 PRO HD2 H 3.825 0.020 1 371 33 33 PRO HD3 H 3.890 0.020 1 372 33 33 PRO CA C 59.778 0.300 1 373 33 33 PRO CB C 29.161 0.300 1 374 33 33 PRO CG C 24.083 0.300 1 375 33 33 PRO CD C 48.209 0.300 1 376 34 34 VAL H H 8.753 0.020 1 377 34 34 VAL HA H 4.368 0.020 1 378 34 34 VAL HB H 2.240 0.020 1 379 34 34 VAL HG1 H 0.790 0.020 1 380 34 34 VAL HG2 H 0.987 0.020 1 381 34 34 VAL CA C 58.604 0.300 1 382 34 34 VAL CB C 30.169 0.300 1 383 34 34 VAL CG1 C 17.195 0.300 1 384 34 34 VAL CG2 C 19.312 0.300 1 385 34 34 VAL N N 112.752 0.300 1 386 35 35 LYS H H 7.364 0.020 1 387 35 35 LYS HA H 4.509 0.020 1 388 35 35 LYS HB2 H 1.684 0.020 1 389 35 35 LYS HB3 H 1.925 0.020 1 390 35 35 LYS HG2 H 1.497 0.020 1 391 35 35 LYS HG3 H 1.565 0.020 1 392 35 35 LYS HD2 H 1.759 0.020 1 393 35 35 LYS HD3 H 1.827 0.020 1 394 35 35 LYS HE2 H 3.026 0.020 2 395 35 35 LYS HE3 H 3.026 0.020 2 396 35 35 LYS CA C 53.736 0.300 1 397 35 35 LYS CB C 36.113 0.300 1 398 35 35 LYS CG C 23.630 0.300 1 399 35 35 LYS CD C 27.011 0.300 1 400 35 35 LYS CE C 39.459 0.300 1 401 35 35 LYS N N 118.035 0.300 1 402 36 36 ARG H H 8.249 0.020 1 403 36 36 ARG HA H 4.362 0.020 1 404 36 36 ARG HB2 H 0.991 0.020 1 405 36 36 ARG HB3 H 1.441 0.020 1 406 36 36 ARG HG2 H 1.356 0.020 1 407 36 36 ARG HG3 H 1.468 0.020 1 408 36 36 ARG HD2 H 2.836 0.020 2 409 36 36 ARG HD3 H 3.002 0.020 2 410 36 36 ARG HE H 7.810 0.020 1 411 36 36 ARG CA C 52.851 0.300 1 412 36 36 ARG CB C 34.475 0.300 1 413 36 36 ARG CG C 27.252 0.300 1 414 36 36 ARG CD C 41.087 0.300 1 415 36 36 ARG N N 121.280 0.300 1 416 37 37 GLY H H 6.541 0.020 1 417 37 37 GLY HA2 H 3.832 0.020 1 418 37 37 GLY HA3 H 4.096 0.020 1 419 37 37 GLY CA C 43.665 0.300 1 420 37 37 GLY N N 104.683 0.300 1 421 38 38 CYS H H 8.712 0.020 1 422 38 38 CYS HA H 5.903 0.020 1 423 38 38 CYS HB2 H 2.912 0.020 1 424 38 38 CYS HB3 H 3.408 0.020 1 425 38 38 CYS CA C 53.333 0.300 1 426 38 38 CYS CB C 44.799 0.300 1 427 38 38 CYS N N 121.189 0.300 1 428 39 39 ILE H H 9.865 0.020 1 429 39 39 ILE HA H 4.363 0.020 1 430 39 39 ILE HB H 1.675 0.020 1 431 39 39 ILE HG12 H 1.395 0.020 1 432 39 39 ILE HG13 H 1.595 0.020 1 433 39 39 ILE HG2 H 0.529 0.020 1 434 39 39 ILE HD1 H 0.371 0.020 1 435 39 39 ILE CA C 59.323 0.300 1 436 39 39 ILE CB C 40.234 0.300 1 437 39 39 ILE CG1 C 27.237 0.300 1 438 39 39 ILE CG2 C 13.986 0.300 1 439 39 39 ILE CD1 C 11.942 0.300 1 440 39 39 ILE N N 122.987 0.300 1 441 40 40 ASP H H 8.729 0.020 1 442 40 40 ASP HA H 4.831 0.020 1 443 40 40 ASP HB2 H 2.747 0.020 2 444 40 40 ASP HB3 H 2.747 0.020 2 445 40 40 ASP CA C 51.841 0.300 1 446 40 40 ASP CB C 37.597 0.300 1 447 40 40 ASP N N 118.382 0.300 1 448 41 41 VAL H H 7.742 0.020 1 449 41 41 VAL HA H 3.973 0.020 1 450 41 41 VAL HB H 1.687 0.020 1 451 41 41 VAL HG1 H 0.768 0.020 1 452 41 41 VAL HG2 H 0.731 0.020 1 453 41 41 VAL CA C 57.691 0.300 1 454 41 41 VAL CB C 32.708 0.300 1 455 41 41 VAL CG1 C 23.319 0.300 1 456 41 41 VAL CG2 C 18.039 0.300 1 457 41 41 VAL N N 120.356 0.300 1 458 42 42 CYS H H 8.892 0.020 1 459 42 42 CYS HA H 4.415 0.020 1 460 42 42 CYS HB2 H 2.710 0.020 1 461 42 42 CYS HB3 H 3.051 0.020 1 462 42 42 CYS CA C 52.308 0.300 1 463 42 42 CYS CB C 39.608 0.300 1 464 42 42 CYS N N 129.252 0.300 1 465 43 43 PRO HA H 4.030 0.020 1 466 43 43 PRO HB2 H 0.701 0.020 1 467 43 43 PRO HB3 H 1.802 0.020 1 468 43 43 PRO HG2 H 0.492 0.020 1 469 43 43 PRO HG3 H 1.177 0.020 1 470 43 43 PRO HD2 H 2.273 0.020 1 471 43 43 PRO HD3 H 3.857 0.020 1 472 43 43 PRO CA C 59.353 0.300 1 473 43 43 PRO CB C 28.984 0.300 1 474 43 43 PRO CG C 24.596 0.300 1 475 43 43 PRO CD C 48.328 0.300 1 476 44 44 LYS H H 7.932 0.020 1 477 44 44 LYS HA H 4.165 0.020 1 478 44 44 LYS HB2 H 1.667 0.020 1 479 44 44 LYS HB3 H 1.810 0.020 1 480 44 44 LYS HG2 H 1.507 0.020 2 481 44 44 LYS HG3 H 1.507 0.020 2 482 44 44 LYS HD2 H 1.649 0.020 2 483 44 44 LYS HD3 H 1.686 0.020 2 484 44 44 LYS HE2 H 3.002 0.020 1 485 44 44 LYS HE3 H 3.002 0.020 1 486 44 44 LYS CA C 53.104 0.300 1 487 44 44 LYS CB C 30.643 0.300 1 488 44 44 LYS CG C 22.177 0.300 1 489 44 44 LYS CD C 26.371 0.300 1 490 44 44 LYS CE C 39.403 0.300 1 491 44 44 LYS N N 118.996 0.300 1 492 45 45 ASN H H 8.443 0.020 1 493 45 45 ASN HA H 4.913 0.020 1 494 45 45 ASN HB2 H 2.821 0.020 1 495 45 45 ASN HB3 H 3.218 0.020 1 496 45 45 ASN HD21 H 7.707 0.020 1 497 45 45 ASN HD22 H 7.381 0.020 1 498 45 45 ASN CA C 51.002 0.300 1 499 45 45 ASN CB C 36.214 0.300 1 500 45 45 ASN N N 120.090 0.300 1 501 45 45 ASN ND2 N 112.097 0.300 1 502 46 46 SER H H 9.018 0.020 1 503 46 46 SER HA H 4.988 0.020 1 504 46 46 SER HB2 H 3.942 0.020 1 505 46 46 SER HB3 H 4.412 0.020 1 506 46 46 SER CA C 53.546 0.300 1 507 46 46 SER CB C 64.272 0.300 1 508 46 46 SER N N 117.695 0.300 1 509 47 47 LEU H H 8.376 0.020 1 510 47 47 LEU HA H 4.245 0.020 1 511 47 47 LEU HB2 H 1.589 0.020 1 512 47 47 LEU HB3 H 1.754 0.020 1 513 47 47 LEU HG H 1.702 0.020 1 514 47 47 LEU HD1 H 0.914 0.020 1 515 47 47 LEU HD2 H 0.894 0.020 1 516 47 47 LEU CA C 54.454 0.300 1 517 47 47 LEU CB C 39.185 0.300 1 518 47 47 LEU CG C 24.352 0.300 1 519 47 47 LEU CD1 C 22.264 0.300 1 520 47 47 LEU CD2 C 20.614 0.300 1 521 47 47 LEU N N 117.906 0.300 1 522 48 48 LEU H H 8.250 0.020 1 523 48 48 LEU HA H 4.456 0.020 1 524 48 48 LEU HB2 H 1.630 0.020 1 525 48 48 LEU HB3 H 1.697 0.020 1 526 48 48 LEU HG H 1.624 0.020 1 527 48 48 LEU HD1 H 0.846 0.020 1 528 48 48 LEU HD2 H 0.934 0.020 1 529 48 48 LEU CA C 53.338 0.300 1 530 48 48 LEU CB C 42.229 0.300 1 531 48 48 LEU CG C 24.526 0.300 1 532 48 48 LEU CD1 C 20.309 0.300 1 533 48 48 LEU CD2 C 22.200 0.300 1 534 48 48 LEU N N 115.050 0.300 1 535 49 49 VAL H H 7.554 0.020 1 536 49 49 VAL HA H 5.029 0.020 1 537 49 49 VAL HB H 1.830 0.020 1 538 49 49 VAL HG1 H 0.861 0.020 1 539 49 49 VAL CA C 57.477 0.300 1 540 49 49 VAL CB C 33.666 0.300 1 541 49 49 VAL CG1 C 16.958 0.300 1 542 49 49 VAL CG2 C 19.622 0.300 1 543 49 49 VAL N N 115.679 0.300 1 544 50 50 LYS H H 8.802 0.020 1 545 50 50 LYS HA H 4.761 0.020 1 546 50 50 LYS HB2 H 1.581 0.020 1 547 50 50 LYS HB3 H 1.738 0.020 1 548 50 50 LYS HG2 H 1.177 0.020 2 549 50 50 LYS HG3 H 1.464 0.020 2 550 50 50 LYS HD2 H 1.455 0.020 2 551 50 50 LYS HE2 H 2.837 0.020 2 552 50 50 LYS HE3 H 2.837 0.020 2 553 50 50 LYS CA C 51.663 0.300 1 554 50 50 LYS CB C 34.724 0.300 1 555 50 50 LYS CG C 23.047 0.300 1 556 50 50 LYS CD C 27.069 0.300 1 557 50 50 LYS CE C 39.633 0.300 1 558 50 50 LYS N N 122.356 0.300 1 559 51 51 TYR H H 9.297 0.020 1 560 51 51 TYR HA H 5.284 0.020 1 561 51 51 TYR HB2 H 2.717 0.020 1 562 51 51 TYR HB3 H 2.936 0.020 1 563 51 51 TYR HD1 H 6.795 0.020 3 564 51 51 TYR HD2 H 6.795 0.020 3 565 51 51 TYR HE1 H 6.424 0.020 3 566 51 51 TYR HE2 H 6.424 0.020 3 567 51 51 TYR CA C 54.988 0.300 1 568 51 51 TYR CB C 39.226 0.300 1 569 51 51 TYR CG C 128.980 0.300 1 570 51 51 TYR CD1 C 130.150 0.300 1 571 51 51 TYR CD2 C 130.150 0.300 1 572 51 51 TYR CE1 C 115.530 0.300 1 573 51 51 TYR CE2 C 115.530 0.300 1 574 51 51 TYR CZ C 154.610 0.300 1 575 51 51 TYR N N 124.161 0.300 1 576 52 52 VAL H H 8.998 0.020 1 577 52 52 VAL HA H 4.532 0.020 1 578 52 52 VAL HB H 2.038 0.020 1 579 52 52 VAL HG1 H 1.030 0.020 1 580 52 52 VAL HG2 H 1.121 0.020 1 581 52 52 VAL CA C 59.680 0.300 1 582 52 52 VAL CB C 32.125 0.300 1 583 52 52 VAL CG1 C 18.332 0.300 1 584 52 52 VAL CG2 C 18.239 0.300 1 585 52 52 VAL N N 121.583 0.300 1 586 53 53 CYS H H 9.552 0.020 1 587 53 53 CYS HA H 5.841 0.020 1 588 53 53 CYS HB2 H 3.054 0.020 1 589 53 53 CYS HB3 H 3.759 0.020 1 590 53 53 CYS CA C 52.243 0.300 1 591 53 53 CYS CB C 46.866 0.300 1 592 53 53 CYS N N 125.448 0.300 1 593 54 54 CYS H H 9.214 0.020 1 594 54 54 CYS HA H 5.061 0.020 1 595 54 54 CYS HB2 H 3.385 0.020 1 596 54 54 CYS HB3 H 3.617 0.020 1 597 54 54 CYS CA C 52.587 0.300 1 598 54 54 CYS CB C 43.282 0.300 1 599 54 54 CYS N N 118.382 0.300 1 600 55 55 ASN H H 8.573 0.020 1 601 55 55 ASN HA H 5.124 0.020 1 602 55 55 ASN HB2 H 2.604 0.020 1 603 55 55 ASN HB3 H 3.343 0.020 1 604 55 55 ASN HD21 H 7.541 0.020 1 605 55 55 ASN HD22 H 6.744 0.020 1 606 55 55 ASN CA C 50.421 0.300 1 607 55 55 ASN CB C 37.316 0.300 1 608 55 55 ASN N N 118.728 0.300 1 609 55 55 ASN ND2 N 109.882 0.300 1 610 56 56 THR H H 7.603 0.020 1 611 56 56 THR HA H 4.685 0.020 1 612 56 56 THR HB H 4.251 0.020 1 613 56 56 THR HG2 H 1.158 0.020 1 614 56 56 THR CA C 57.497 0.300 1 615 56 56 THR CB C 69.435 0.300 1 616 56 56 THR CG2 C 19.212 0.300 1 617 56 56 THR N N 110.355 0.300 1 618 57 57 ASP H H 8.211 0.020 1 619 57 57 ASP HA H 4.773 0.020 1 620 57 57 ASP HB2 H 2.243 0.020 1 621 57 57 ASP HB3 H 2.452 0.020 1 622 57 57 ASP CA C 53.114 0.300 1 623 57 57 ASP CB C 38.967 0.300 1 624 57 57 ASP N N 118.377 0.300 1 625 58 58 ARG H H 9.674 0.020 1 626 58 58 ARG HA H 3.369 0.020 1 627 58 58 ARG HB2 H 1.712 0.020 1 628 58 58 ARG HB3 H 2.129 0.020 1 629 58 58 ARG HG2 H 0.744 0.020 1 630 58 58 ARG HG3 H 1.366 0.020 1 631 58 58 ARG HD2 H 2.380 0.020 1 632 58 58 ARG HD3 H 2.776 0.020 1 633 58 58 ARG HE H 7.800 0.020 1 634 58 58 ARG CA C 55.447 0.300 1 635 58 58 ARG CB C 24.559 0.300 1 636 58 58 ARG CG C 25.173 0.300 1 637 58 58 ARG CD C 40.454 0.300 1 638 58 58 ARG N N 114.684 0.300 1 639 59 59 CYS H H 7.623 0.020 1 640 59 59 CYS HA H 4.432 0.020 1 641 59 59 CYS HB2 H 3.327 0.020 1 642 59 59 CYS HB3 H 3.610 0.020 1 643 59 59 CYS CA C 53.673 0.300 1 644 59 59 CYS CB C 43.243 0.300 1 645 59 59 CYS N N 111.813 0.300 1 646 60 60 ASN H H 9.060 0.020 1 647 60 60 ASN HA H 4.314 0.020 1 648 60 60 ASN HB2 H 2.280 0.020 1 649 60 60 ASN HB3 H 2.672 0.020 1 650 60 60 ASN HD21 H 7.519 0.020 1 651 60 60 ASN HD22 H 7.413 0.020 1 652 60 60 ASN CA C 51.870 0.300 1 653 60 60 ASN CB C 37.016 0.300 1 654 60 60 ASN N N 126.494 0.300 1 655 60 60 ASN ND2 N 114.905 0.300 1 stop_ save_