data_34498 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of cold-shock domain 9 of drosophila Upstream of N-Ras (Unr) ; _BMRB_accession_number 34498 _BMRB_flat_file_name bmr34498.str _Entry_type original _Submission_date 2020-03-06 _Accession_date 2020-03-06 _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 Sweetapple L. J. . 2 Hollmann N. M. . 3 Simon B. . . 4 Hennig J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 360 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-15 update BMRB 'update entry citation' 2020-07-14 original author 'original release' stop_ _Original_release_date 2020-07-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pseudo-RNA binding domains mediate RNA structure specificity in Upstream of N-Ras ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32697992 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hollmann N. M. . 2 Jagtap P. K.A. . 3 Masiewicz P. . . 4 Guitart T. . . 5 Simon B. . . 6 Provaznik J. . . 7 Stein F. . . 8 Haberkant P. . . 9 Sweetapple L. J. . 10 Villacorte L. . . 11 Mooijman D. . . 12 Benes V. . . 13 Savitski M. . . 14 Gebauer F. . . 15 Hennig J. . . stop_ _Journal_abbreviation 'Cell Rep.' _Journal_name_full 'Cell reports' _Journal_volume 32 _Journal_issue 3 _Journal_ISSN 2211-1247 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107930 _Page_last 107930 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Upstream of N-ras, isoform A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 10246.532 _Mol_thiol_state . _Details 'the first two residues (GA) are leftovers from the cleavage/cloning sequence' ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GAKGDLVSFRIDESGRAACV NAVRQKKRATVDSIKGQFGF LNFEVEDGKKLFFHMSEVQG NTVALHPGDTVEFSVVTNQR NGKSSACNVLKIND ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 LYS 4 GLY 5 ASP 6 LEU 7 VAL 8 SER 9 PHE 10 ARG 11 ILE 12 ASP 13 GLU 14 SER 15 GLY 16 ARG 17 ALA 18 ALA 19 CYS 20 VAL 21 ASN 22 ALA 23 VAL 24 ARG 25 GLN 26 LYS 27 LYS 28 ARG 29 ALA 30 THR 31 VAL 32 ASP 33 SER 34 ILE 35 LYS 36 GLY 37 GLN 38 PHE 39 GLY 40 PHE 41 LEU 42 ASN 43 PHE 44 GLU 45 VAL 46 GLU 47 ASP 48 GLY 49 LYS 50 LYS 51 LEU 52 PHE 53 PHE 54 HIS 55 MET 56 SER 57 GLU 58 VAL 59 GLN 60 GLY 61 ASN 62 THR 63 VAL 64 ALA 65 LEU 66 HIS 67 PRO 68 GLY 69 ASP 70 THR 71 VAL 72 GLU 73 PHE 74 SER 75 VAL 76 VAL 77 THR 78 ASN 79 GLN 80 ARG 81 ASN 82 GLY 83 LYS 84 SER 85 SER 86 ALA 87 CYS 88 ASN 89 VAL 90 LEU 91 LYS 92 ILE 93 ASN 94 ASP 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 _Gene_mnemonic $entity_1 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 'Unr, BcDNA:LD13080, CR32028, Dmel\CG7015, dUNR, MRE30, UNR, unr, CG7015, Dmel_CG7015' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.24 mM [U-99% 13C; U-99% 15N] protein, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.24 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.24 mM [U-99% 13C; U-99% 15N] protein, 50 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.24 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . 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 III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . 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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.744 internal indirect . . . 0.251449530 water H 2 protons ppm 4.744 internal direct . . . 1 water N 15 protons ppm 4.744 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 3 3 LYS H H 8.478 0.020 1 2 3 3 LYS HA H 4.218 0.020 1 3 3 3 LYS HB2 H 2.065 0.020 1 4 3 3 LYS HB3 H 2.065 0.020 1 5 3 3 LYS HG2 H 1.403 0.020 1 6 3 3 LYS HG3 H 1.403 0.020 1 7 3 3 LYS C C 175.757 0.3 1 8 3 3 LYS CA C 56.616 0.3 1 9 3 3 LYS CB C 32.516 0.3 1 10 3 3 LYS CG C 24.502 0.3 1 11 3 3 LYS CD C 28.787 0.3 1 12 3 3 LYS CE C 41.842 0.3 1 13 3 3 LYS N N 120.928 0.3 1 14 4 4 GLY H H 8.361 0.020 1 15 4 4 GLY HA2 H 3.867 0.020 2 16 4 4 GLY HA3 H 3.865 0.020 2 17 4 4 GLY C C 173.753 0.3 1 18 4 4 GLY CA C 45.145 0.3 1 19 4 4 GLY N N 109.803 0.3 1 20 5 5 ASP H H 8.129 0.020 1 21 5 5 ASP HA H 4.510 0.020 1 22 5 5 ASP HB2 H 2.575 0.020 1 23 5 5 ASP HB3 H 2.575 0.020 1 24 5 5 ASP C C 176.172 0.3 1 25 5 5 ASP CA C 54.232 0.3 1 26 5 5 ASP CB C 40.862 0.3 1 27 5 5 ASP N N 120.306 0.3 1 28 6 6 LEU H H 8.138 0.020 1 29 6 6 LEU HA H 4.215 0.020 1 30 6 6 LEU HB2 H 1.538 0.020 2 31 6 6 LEU HB3 H 1.459 0.020 2 32 6 6 LEU HG H 1.538 0.020 1 33 6 6 LEU HD1 H 0.795 0.020 1 34 6 6 LEU HD2 H 0.725 0.020 1 35 6 6 LEU C C 177.370 0.3 1 36 6 6 LEU CA C 55.310 0.3 1 37 6 6 LEU CB C 42.036 0.3 1 38 6 6 LEU CG C 26.801 0.3 1 39 6 6 LEU CD1 C 24.748 0.3 1 40 6 6 LEU CD2 C 23.354 0.3 1 41 6 6 LEU N N 121.978 0.3 1 42 7 7 VAL H H 7.970 0.020 1 43 7 7 VAL HA H 3.971 0.020 1 44 7 7 VAL HB H 1.963 0.020 1 45 7 7 VAL HG1 H 0.816 0.020 1 46 7 7 VAL HG2 H 0.816 0.020 1 47 7 7 VAL C C 176.011 0.3 1 48 7 7 VAL CA C 62.491 0.3 1 49 7 7 VAL CB C 32.390 0.3 1 50 7 7 VAL CG1 C 21.022 0.3 1 51 7 7 VAL CG2 C 20.890 0.3 1 52 7 7 VAL N N 120.206 0.3 1 53 8 8 SER H H 8.141 0.020 1 54 8 8 SER HA H 4.285 0.020 1 55 8 8 SER HB2 H 3.640 0.020 1 56 8 8 SER HB3 H 3.640 0.020 1 57 8 8 SER C C 174.341 0.3 1 58 8 8 SER CA C 58.218 0.3 1 59 8 8 SER CB C 63.454 0.3 1 60 8 8 SER N N 118.356 0.3 1 61 9 9 PHE H H 7.972 0.020 1 62 9 9 PHE HA H 4.522 0.020 1 63 9 9 PHE HB2 H 2.981 0.020 1 64 9 9 PHE HB3 H 2.981 0.020 1 65 9 9 PHE C C 174.951 0.3 1 66 9 9 PHE CA C 57.500 0.3 1 67 9 9 PHE CB C 39.621 0.3 1 68 9 9 PHE N N 121.749 0.3 1 69 10 10 ARG H H 8.037 0.020 1 70 10 10 ARG HA H 4.241 0.020 1 71 10 10 ARG HB2 H 1.684 0.020 2 72 10 10 ARG HB3 H 1.625 0.020 2 73 10 10 ARG HG2 H 1.467 0.020 1 74 10 10 ARG HG3 H 1.467 0.020 1 75 10 10 ARG HD2 H 3.079 0.020 1 76 10 10 ARG HD3 H 3.079 0.020 1 77 10 10 ARG C C 175.757 0.3 1 78 10 10 ARG CA C 55.600 0.3 1 79 10 10 ARG CB C 30.884 0.3 1 80 10 10 ARG CG C 26.801 0.3 1 81 10 10 ARG CD C 43.157 0.3 1 82 10 10 ARG N N 122.759 0.3 1 83 11 11 ILE H H 8.202 0.020 1 84 11 11 ILE HA H 4.006 0.020 1 85 11 11 ILE HB H 1.701 0.020 1 86 11 11 ILE HG12 H 1.417 0.020 1 87 11 11 ILE HG13 H 1.417 0.020 1 88 11 11 ILE HG2 H 0.779 0.020 1 89 11 11 ILE HD1 H 0.749 0.020 1 90 11 11 ILE C C 175.550 0.3 1 91 11 11 ILE CA C 61.103 0.3 1 92 11 11 ILE CB C 38.668 0.3 1 93 11 11 ILE CG1 C 27.483 0.3 1 94 11 11 ILE CG2 C 17.349 0.3 1 95 11 11 ILE CD1 C 13.049 0.3 1 96 11 11 ILE N N 122.646 0.3 1 97 12 12 ASP H H 8.305 0.020 1 98 12 12 ASP HA H 4.551 0.020 1 99 12 12 ASP HB2 H 2.633 0.020 1 100 12 12 ASP HB3 H 2.633 0.020 1 101 12 12 ASP C C 176.264 0.3 1 102 12 12 ASP CA C 53.997 0.3 1 103 12 12 ASP CB C 41.259 0.3 1 104 12 12 ASP N N 124.205 0.3 1 105 13 13 GLU H H 8.525 0.020 1 106 13 13 GLU HA H 4.090 0.020 1 107 13 13 GLU HB2 H 1.933 0.020 1 108 13 13 GLU HB3 H 1.933 0.020 1 109 13 13 GLU HG2 H 2.202 0.020 1 110 13 13 GLU HG3 H 2.202 0.020 1 111 13 13 GLU C C 177.370 0.3 1 112 13 13 GLU CA C 57.516 0.3 1 113 13 13 GLU CB C 29.692 0.3 1 114 13 13 GLU CG C 36.321 0.3 1 115 13 13 GLU N N 121.972 0.3 1 116 14 14 SER H H 8.359 0.020 1 117 14 14 SER HA H 4.254 0.020 1 118 14 14 SER HB2 H 3.843 0.020 1 119 14 14 SER HB3 H 3.843 0.020 1 120 14 14 SER C C 175.734 0.3 1 121 14 14 SER CA C 59.734 0.3 1 122 14 14 SER CB C 63.291 0.3 1 123 14 14 SER N N 116.143 0.3 1 124 15 15 GLY H H 8.322 0.020 1 125 15 15 GLY HA2 H 3.855 0.020 2 126 15 15 GLY HA3 H 3.833 0.020 2 127 15 15 GLY C C 174.605 0.3 1 128 15 15 GLY CA C 45.719 0.3 1 129 15 15 GLY N N 110.975 0.3 1 130 16 16 ARG H H 8.030 0.020 1 131 16 16 ARG HA H 4.111 0.020 1 132 16 16 ARG HB2 H 1.775 0.020 1 133 16 16 ARG HB3 H 1.775 0.020 1 134 16 16 ARG HG2 H 1.546 0.020 1 135 16 16 ARG HG3 H 1.546 0.020 1 136 16 16 ARG HD2 H 3.029 0.020 1 137 16 16 ARG HD3 H 3.029 0.020 1 138 16 16 ARG C C 176.978 0.3 1 139 16 16 ARG CA C 56.837 0.3 1 140 16 16 ARG CB C 30.257 0.3 1 141 16 16 ARG CG C 26.736 0.3 1 142 16 16 ARG CD C 42.960 0.3 1 143 16 16 ARG N N 120.699 0.3 1 144 17 17 ALA H H 8.233 0.020 1 145 17 17 ALA HA H 4.162 0.020 1 146 17 17 ALA HB H 1.319 0.020 1 147 17 17 ALA C C 178.199 0.3 1 148 17 17 ALA CA C 53.247 0.3 1 149 17 17 ALA CB C 18.548 0.3 1 150 17 17 ALA N N 123.518 0.3 1 151 18 18 ALA H H 8.037 0.020 1 152 18 18 ALA HA H 4.162 0.020 1 153 18 18 ALA HB H 1.384 0.020 1 154 18 18 ALA C C 178.782 0.3 1 155 18 18 ALA CA C 53.265 0.3 1 156 18 18 ALA CB C 18.687 0.3 1 157 18 18 ALA N N 121.338 0.3 1 158 19 19 CYS H H 8.287 0.020 1 159 19 19 CYS HA H 4.347 0.020 1 160 19 19 CYS HB2 H 3.027 0.020 1 161 19 19 CYS HB3 H 3.027 0.020 1 162 19 19 CYS C C 175.665 0.3 1 163 19 19 CYS CA C 56.802 0.3 1 164 19 19 CYS CB C 40.569 0.3 1 165 19 19 CYS N N 116.943 0.3 1 166 20 20 VAL H H 7.590 0.020 1 167 20 20 VAL HA H 3.977 0.020 1 168 20 20 VAL HB H 2.074 0.020 1 169 20 20 VAL HG1 H 0.892 0.020 1 170 20 20 VAL HG2 H 0.892 0.020 1 171 20 20 VAL C C 176.011 0.3 1 172 20 20 VAL CA C 63.291 0.3 1 173 20 20 VAL CB C 31.951 0.3 1 174 20 20 VAL CG1 C 20.472 0.3 1 175 20 20 VAL CG2 C 20.627 0.3 1 176 20 20 VAL N N 118.569 0.3 1 177 21 21 ASN H H 8.040 0.020 1 178 21 21 ASN HA H 4.630 0.020 1 179 21 21 ASN HB2 H 2.885 0.020 2 180 21 21 ASN HB3 H 2.729 0.020 2 181 21 21 ASN C C 174.721 0.3 1 182 21 21 ASN CA C 53.292 0.3 1 183 21 21 ASN CB C 38.374 0.3 1 184 21 21 ASN N N 119.250 0.3 1 185 22 22 ALA H H 7.777 0.020 1 186 22 22 ALA HA H 4.225 0.020 1 187 22 22 ALA HB H 1.296 0.020 1 188 22 22 ALA C C 177.554 0.3 1 189 22 22 ALA CA C 52.737 0.3 1 190 22 22 ALA CB C 19.379 0.3 1 191 22 22 ALA N N 123.892 0.3 1 192 23 23 VAL H H 8.087 0.020 1 193 23 23 VAL HA H 4.037 0.020 1 194 23 23 VAL HB H 2.094 0.020 1 195 23 23 VAL HG1 H 0.923 0.020 1 196 23 23 VAL HG2 H 0.923 0.020 1 197 23 23 VAL C C 176.287 0.3 1 198 23 23 VAL CA C 62.510 0.3 1 199 23 23 VAL CB C 32.078 0.3 1 200 23 23 VAL CG1 C 20.824 0.3 1 201 23 23 VAL CG2 C 20.824 0.3 1 202 23 23 VAL N N 118.713 0.3 1 203 24 24 ARG H H 8.204 0.020 1 204 24 24 ARG HA H 4.258 0.020 1 205 24 24 ARG HB2 H 1.788 0.020 2 206 24 24 ARG HB3 H 1.599 0.020 2 207 24 24 ARG HG2 H 1.523 0.020 1 208 24 24 ARG HG3 H 1.523 0.020 1 209 24 24 ARG HD2 H 3.118 0.020 1 210 24 24 ARG HD3 H 3.118 0.020 1 211 24 24 ARG C C 175.780 0.3 1 212 24 24 ARG CA C 56.108 0.3 1 213 24 24 ARG CB C 30.884 0.3 1 214 24 24 ARG CG C 27.064 0.3 1 215 24 24 ARG CD C 43.223 0.3 1 216 24 24 ARG N N 123.583 0.3 1 217 25 25 GLN H H 8.076 0.020 1 218 25 25 GLN HA H 4.223 0.020 1 219 25 25 GLN HB2 H 1.854 0.020 1 220 25 25 GLN HB3 H 1.854 0.020 1 221 25 25 GLN HG2 H 2.238 0.020 1 222 25 25 GLN HG3 H 2.238 0.020 1 223 25 25 GLN C C 175.481 0.3 1 224 25 25 GLN CA C 55.454 0.3 1 225 25 25 GLN CB C 29.509 0.3 1 226 25 25 GLN CG C 33.764 0.3 1 227 25 25 GLN N N 120.523 0.3 1 228 26 26 LYS H H 8.449 0.020 1 229 26 26 LYS HA H 4.264 0.020 1 230 26 26 LYS HB2 H 1.499 0.020 1 231 26 26 LYS HB3 H 1.499 0.020 1 232 26 26 LYS HG2 H 1.160 0.020 1 233 26 26 LYS HG3 H 1.160 0.020 1 234 26 26 LYS HD2 H 1.314 0.020 1 235 26 26 LYS HD3 H 1.314 0.020 1 236 26 26 LYS HE2 H 2.861 0.020 1 237 26 26 LYS HE3 H 2.861 0.020 1 238 26 26 LYS C C 175.942 0.3 1 239 26 26 LYS CA C 55.868 0.3 1 240 26 26 LYS CB C 33.355 0.3 1 241 26 26 LYS CG C 24.699 0.3 1 242 26 26 LYS CD C 28.903 0.3 1 243 26 26 LYS CE C 41.844 0.3 1 244 26 26 LYS N N 123.587 0.3 1 245 27 27 LYS H H 8.218 0.020 1 246 27 27 LYS HA H 4.248 0.020 1 247 27 27 LYS HB2 H 1.026 0.020 2 248 27 27 LYS HB3 H 0.174 0.020 2 249 27 27 LYS HG2 H 1.026 0.020 1 250 27 27 LYS HG3 H 1.026 0.020 1 251 27 27 LYS HD2 H 1.477 0.020 1 252 27 27 LYS HD3 H 1.477 0.020 1 253 27 27 LYS HE2 H 2.960 0.020 2 254 27 27 LYS HE3 H 2.802 0.020 2 255 27 27 LYS C C 173.730 0.3 1 256 27 27 LYS CA C 53.242 0.3 1 257 27 27 LYS CB C 34.920 0.3 1 258 27 27 LYS CG C 24.392 0.3 1 259 27 27 LYS CD C 28.461 0.3 1 260 27 27 LYS CE C 42.296 0.3 1 261 27 27 LYS N N 121.925 0.3 1 262 28 28 ARG H H 7.751 0.020 1 263 28 28 ARG HA H 5.494 0.020 1 264 28 28 ARG HB2 H 1.604 0.020 1 265 28 28 ARG HB3 H 1.604 0.020 1 266 28 28 ARG HG2 H 1.559 0.020 1 267 28 28 ARG HG3 H 1.559 0.020 1 268 28 28 ARG HD2 H 3.008 0.020 2 269 28 28 ARG HD3 H 2.916 0.020 2 270 28 28 ARG C C 175.757 0.3 1 271 28 28 ARG CA C 54.483 0.3 1 272 28 28 ARG CB C 34.261 0.3 1 273 28 28 ARG CG C 27.685 0.3 1 274 28 28 ARG CD C 43.830 0.3 1 275 28 28 ARG N N 116.146 0.3 1 276 29 29 ALA H H 8.955 0.020 1 277 29 29 ALA HA H 4.885 0.020 1 278 29 29 ALA HB H 1.562 0.020 1 279 29 29 ALA C C 175.158 0.3 1 280 29 29 ALA CA C 51.239 0.3 1 281 29 29 ALA CB C 23.569 0.3 1 282 29 29 ALA N N 121.210 0.3 1 283 30 30 THR H H 8.318 0.020 1 284 30 30 THR HA H 5.494 0.020 1 285 30 30 THR HB H 3.930 0.020 1 286 30 30 THR HG2 H 1.187 0.020 1 287 30 30 THR C C 175.320 0.3 1 288 30 30 THR CA C 59.314 0.3 1 289 30 30 THR CB C 71.779 0.3 1 290 30 30 THR CG2 C 22.335 0.3 1 291 30 30 THR N N 107.963 0.3 1 292 31 31 VAL H H 8.781 0.020 1 293 31 31 VAL HA H 3.901 0.020 1 294 31 31 VAL HB H 2.202 0.020 1 295 31 31 VAL HG1 H 0.845 0.020 1 296 31 31 VAL HG2 H 0.761 0.020 1 297 31 31 VAL C C 176.149 0.3 1 298 31 31 VAL CA C 63.307 0.3 1 299 31 31 VAL CB C 32.607 0.3 1 300 31 31 VAL CG1 C 22.530 0.3 1 301 31 31 VAL CG2 C 21.162 0.3 1 302 31 31 VAL N N 121.125 0.3 1 303 32 32 ASP H H 9.611 0.020 1 304 32 32 ASP HA H 4.596 0.020 1 305 32 32 ASP HB2 H 2.485 0.020 2 306 32 32 ASP HB3 H 2.271 0.020 2 307 32 32 ASP C C 174.836 0.3 1 308 32 32 ASP CA C 56.379 0.3 1 309 32 32 ASP CB C 43.896 0.3 1 310 32 32 ASP N N 131.388 0.3 1 311 33 33 SER H H 7.641 0.020 1 312 33 33 SER HA H 4.432 0.020 1 313 33 33 SER HB2 H 3.877 0.020 2 314 33 33 SER HB3 H 3.550 0.020 2 315 33 33 SER C C 171.495 0.3 1 316 33 33 SER CA C 56.958 0.3 1 317 33 33 SER CB C 64.499 0.3 1 318 33 33 SER N N 107.270 0.3 1 319 34 34 ILE H H 8.521 0.020 1 320 34 34 ILE HA H 4.433 0.020 1 321 34 34 ILE HB H 1.661 0.020 1 322 34 34 ILE HG12 H 1.328 0.020 2 323 34 34 ILE HG13 H 1.279 0.020 2 324 34 34 ILE HG2 H 0.728 0.020 1 325 34 34 ILE HD1 H 0.667 0.020 1 326 34 34 ILE C C 175.020 0.3 1 327 34 34 ILE CA C 60.567 0.3 1 328 34 34 ILE CB C 40.576 0.3 1 329 34 34 ILE CG1 C 27.327 0.3 1 330 34 34 ILE CG2 C 17.145 0.3 1 331 34 34 ILE CD1 C 13.331 0.3 1 332 34 34 ILE N N 120.212 0.3 1 333 35 35 LYS H H 9.067 0.020 1 334 35 35 LYS HA H 4.520 0.020 1 335 35 35 LYS HB2 H 1.688 0.020 1 336 35 35 LYS HB3 H 1.688 0.020 1 337 35 35 LYS HG2 H 1.259 0.020 1 338 35 35 LYS HG3 H 1.259 0.020 1 339 35 35 LYS HD2 H 1.520 0.020 1 340 35 35 LYS HD3 H 1.520 0.020 1 341 35 35 LYS HE2 H 2.861 0.020 1 342 35 35 LYS HE3 H 2.861 0.020 1 343 35 35 LYS C C 175.757 0.3 1 344 35 35 LYS CA C 54.285 0.3 1 345 35 35 LYS CB C 33.610 0.3 1 346 35 35 LYS CG C 24.371 0.3 1 347 35 35 LYS CD C 29.100 0.3 1 348 35 35 LYS CE C 41.975 0.3 1 349 35 35 LYS N N 128.516 0.3 1 350 36 36 GLY H H 8.574 0.020 1 351 36 36 GLY HA2 H 3.966 0.020 2 352 36 36 GLY HA3 H 3.503 0.020 2 353 36 36 GLY C C 174.122 0.3 1 354 36 36 GLY CA C 46.774 0.3 1 355 36 36 GLY N N 114.934 0.3 1 356 37 37 GLN H H 8.627 0.020 1 357 37 37 GLN HA H 3.958 0.020 1 358 37 37 GLN HB2 H 1.862 0.020 2 359 37 37 GLN HB3 H 1.500 0.020 2 360 37 37 GLN HG2 H 2.129 0.020 1 361 37 37 GLN HG3 H 2.129 0.020 1 362 37 37 GLN C C 173.108 0.3 1 363 37 37 GLN CA C 55.434 0.3 1 364 37 37 GLN CB C 28.586 0.3 1 365 37 37 GLN CG C 33.699 0.3 1 366 37 37 GLN N N 123.643 0.3 1 367 38 38 PHE H H 7.492 0.020 1 368 38 38 PHE HA H 4.800 0.020 1 369 38 38 PHE HB2 H 2.646 0.020 2 370 38 38 PHE HB3 H 2.364 0.020 2 371 38 38 PHE C C 172.716 0.3 1 372 38 38 PHE CA C 55.416 0.3 1 373 38 38 PHE CB C 42.299 0.3 1 374 38 38 PHE N N 116.682 0.3 1 375 39 39 GLY H H 7.949 0.020 1 376 39 39 GLY HA2 H 4.136 0.020 2 377 39 39 GLY HA3 H 2.485 0.020 2 378 39 39 GLY C C 170.343 0.3 1 379 39 39 GLY CA C 43.548 0.3 1 380 39 39 GLY N N 107.075 0.3 1 381 40 40 PHE H H 8.406 0.020 1 382 40 40 PHE HA H 5.122 0.020 1 383 40 40 PHE HB2 H 2.818 0.020 1 384 40 40 PHE HB3 H 2.818 0.020 1 385 40 40 PHE C C 175.965 0.3 1 386 40 40 PHE CA C 56.755 0.3 1 387 40 40 PHE CB C 41.814 0.3 1 388 40 40 PHE N N 115.029 0.3 1 389 41 41 LEU H H 9.281 0.020 1 390 41 41 LEU HA H 4.746 0.020 1 391 41 41 LEU HB2 H 1.684 0.020 2 392 41 41 LEU HB3 H 0.922 0.020 2 393 41 41 LEU HG H 1.408 0.020 1 394 41 41 LEU HD1 H 0.300 0.020 1 395 41 41 LEU HD2 H -0.534 0.020 1 396 41 41 LEU C C 176.794 0.3 1 397 41 41 LEU CA C 53.237 0.3 1 398 41 41 LEU CB C 45.000 0.3 1 399 41 41 LEU CG C 26.407 0.3 1 400 41 41 LEU CD1 C 24.884 0.3 1 401 41 41 LEU CD2 C 24.019 0.3 1 402 41 41 LEU N N 122.651 0.3 1 403 42 42 ASN H H 8.956 0.020 1 404 42 42 ASN HA H 4.919 0.020 1 405 42 42 ASN HB2 H 2.753 0.020 1 406 42 42 ASN HB3 H 2.753 0.020 1 407 42 42 ASN C C 174.306 0.3 1 408 42 42 ASN CA C 52.948 0.3 1 409 42 42 ASN CB C 36.415 0.3 1 410 42 42 ASN N N 119.262 0.3 1 411 43 43 PHE H H 8.175 0.020 1 412 43 43 PHE HA H 4.425 0.020 1 413 43 43 PHE HB2 H 2.819 0.020 2 414 43 43 PHE HB3 H 2.530 0.020 2 415 43 43 PHE C C 172.739 0.3 1 416 43 43 PHE CA C 58.367 0.3 1 417 43 43 PHE CB C 41.861 0.3 1 418 43 43 PHE N N 124.680 0.3 1 419 44 44 GLU H H 7.960 0.020 1 420 44 44 GLU HA H 4.727 0.020 1 421 44 44 GLU HB2 H 1.691 0.020 1 422 44 44 GLU HB3 H 1.691 0.020 1 423 44 44 GLU HG2 H 1.982 0.020 1 424 44 44 GLU HG3 H 1.982 0.020 1 425 44 44 GLU C C 175.757 0.3 1 426 44 44 GLU CA C 55.326 0.3 1 427 44 44 GLU CB C 30.942 0.3 1 428 44 44 GLU CG C 35.984 0.3 1 429 44 44 GLU N N 126.881 0.3 1 430 45 45 VAL H H 8.656 0.020 1 431 45 45 VAL HA H 4.187 0.020 1 432 45 45 VAL HB H 2.196 0.020 1 433 45 45 VAL HG1 H 0.988 0.020 1 434 45 45 VAL HG2 H 0.988 0.020 1 435 45 45 VAL C C 175.757 0.3 1 436 45 45 VAL CA C 61.779 0.3 1 437 45 45 VAL CB C 32.485 0.3 1 438 45 45 VAL CG1 C 22.393 0.3 1 439 45 45 VAL CG2 C 20.881 0.3 1 440 45 45 VAL N N 120.206 0.3 1 441 46 46 GLU H H 8.512 0.020 1 442 46 46 GLU HA H 4.176 0.020 1 443 46 46 GLU HB2 H 1.965 0.020 1 444 46 46 GLU HB3 H 1.965 0.020 1 445 46 46 GLU HG2 H 2.304 0.020 1 446 46 46 GLU HG3 H 2.304 0.020 1 447 46 46 GLU C C 175.688 0.3 1 448 46 46 GLU CA C 56.497 0.3 1 449 46 46 GLU CB C 30.006 0.3 1 450 46 46 GLU CG C 36.406 0.3 1 451 46 46 GLU N N 120.523 0.3 1 452 47 47 ASP H H 8.479 0.020 1 453 47 47 ASP HA H 4.246 0.020 1 454 47 47 ASP HB2 H 2.629 0.020 1 455 47 47 ASP HB3 H 2.629 0.020 1 456 47 47 ASP C C 176.748 0.3 1 457 47 47 ASP CA C 55.387 0.3 1 458 47 47 ASP CB C 40.269 0.3 1 459 47 47 ASP N N 119.244 0.3 1 460 48 48 GLY H H 8.440 0.020 1 461 48 48 GLY HA2 H 4.020 0.020 2 462 48 48 GLY HA3 H 3.638 0.020 2 463 48 48 GLY C C 173.960 0.3 1 464 48 48 GLY CA C 45.713 0.3 1 465 48 48 GLY N N 110.103 0.3 1 466 49 49 LYS H H 7.830 0.020 1 467 49 49 LYS HA H 4.455 0.020 1 468 49 49 LYS HB2 H 1.767 0.020 1 469 49 49 LYS HB3 H 1.767 0.020 1 470 49 49 LYS HG2 H 1.338 0.020 1 471 49 49 LYS HG3 H 1.338 0.020 1 472 49 49 LYS HD2 H 1.646 0.020 1 473 49 49 LYS HD3 H 1.646 0.020 1 474 49 49 LYS HE2 H 2.922 0.020 2 475 49 49 LYS HE3 H 2.933 0.020 2 476 49 49 LYS C C 175.550 0.3 1 477 49 49 LYS CA C 54.754 0.3 1 478 49 49 LYS CB C 33.143 0.3 1 479 49 49 LYS CG C 24.699 0.3 1 480 49 49 LYS CD C 28.838 0.3 1 481 49 49 LYS CE C 41.958 0.3 1 482 49 49 LYS N N 120.582 0.3 1 483 50 50 LYS H H 8.251 0.020 1 484 50 50 LYS HA H 4.539 0.020 1 485 50 50 LYS HB2 H 2.480 0.020 1 486 50 50 LYS HB3 H 2.480 0.020 1 487 50 50 LYS HG2 H 1.407 0.020 1 488 50 50 LYS HG3 H 1.407 0.020 1 489 50 50 LYS HD2 H 1.526 0.020 1 490 50 50 LYS HD3 H 1.526 0.020 1 491 50 50 LYS HE2 H 2.891 0.020 1 492 50 50 LYS HE3 H 2.891 0.020 1 493 50 50 LYS C C 177.140 0.3 1 494 50 50 LYS CA C 56.546 0.3 1 495 50 50 LYS CB C 32.775 0.3 1 496 50 50 LYS CG C 26.539 0.3 1 497 50 50 LYS CD C 29.035 0.3 1 498 50 50 LYS CE C 42.435 0.3 1 499 50 50 LYS N N 122.145 0.3 1 500 51 51 LEU H H 8.370 0.020 1 501 51 51 LEU HA H 4.293 0.020 1 502 51 51 LEU HB2 H 1.572 0.020 2 503 51 51 LEU HB3 H 1.694 0.020 2 504 51 51 LEU HG H 1.600 0.020 1 505 51 51 LEU HD1 H 0.823 0.020 1 506 51 51 LEU HD2 H 0.727 0.020 1 507 51 51 LEU C C 174.329 0.3 1 508 51 51 LEU CA C 55.745 0.3 1 509 51 51 LEU CB C 43.890 0.3 1 510 51 51 LEU CG C 28.575 0.3 1 511 51 51 LEU CD1 C 23.911 0.3 1 512 51 51 LEU CD2 C 23.496 0.3 1 513 51 51 LEU N N 124.460 0.3 1 514 52 52 PHE H H 7.702 0.020 1 515 52 52 PHE HA H 5.205 0.020 1 516 52 52 PHE HB2 H 2.923 0.020 2 517 52 52 PHE HB3 H 1.540 0.020 2 518 52 52 PHE C C 174.135 0.3 1 519 52 52 PHE CA C 55.137 0.3 1 520 52 52 PHE CB C 41.818 0.3 1 521 52 52 PHE N N 124.566 0.3 1 522 53 53 PHE H H 8.189 0.020 1 523 53 53 PHE CA C 54.870 0.3 1 524 53 53 PHE CB C 42.345 0.3 1 525 53 53 PHE N N 116.943 0.3 1 526 54 54 HIS H H 9.136 0.020 1 527 54 54 HIS HA H 4.445 0.020 1 528 54 54 HIS HB2 H 2.957 0.020 1 529 54 54 HIS HB3 H 2.957 0.020 1 530 54 54 HIS C C 177.669 0.3 1 531 54 54 HIS CA C 56.829 0.3 1 532 54 54 HIS CB C 32.618 0.3 1 533 54 54 HIS N N 122.112 0.3 1 534 55 55 MET H H 8.262 0.020 1 535 55 55 MET HA H 4.379 0.020 1 536 55 55 MET HB2 H 1.844 0.020 2 537 55 55 MET HB3 H 1.651 0.020 2 538 55 55 MET HG2 H 2.576 0.020 1 539 55 55 MET HG3 H 2.576 0.020 1 540 55 55 MET C C 178.511 0.3 1 541 55 55 MET CA C 56.354 0.3 1 542 55 55 MET CB C 30.315 0.3 1 543 55 55 MET CG C 32.590 0.3 1 544 55 55 MET N N 125.747 0.3 1 545 56 56 SER H H 9.624 0.020 1 546 56 56 SER HA H 4.256 0.020 1 547 56 56 SER HB2 H 4.025 0.020 1 548 56 56 SER HB3 H 4.025 0.020 1 549 56 56 SER C C 175.788 0.3 1 550 56 56 SER CA C 60.821 0.3 1 551 56 56 SER CB C 62.301 0.3 1 552 56 56 SER N N 117.703 0.3 1 553 57 57 GLU H H 8.321 0.020 1 554 57 57 GLU HA H 4.432 0.020 1 555 57 57 GLU HB2 H 2.531 0.020 2 556 57 57 GLU HB3 H 2.168 0.020 2 557 57 57 GLU HG2 H 2.870 0.020 1 558 57 57 GLU HG3 H 2.870 0.020 1 559 57 57 GLU C C 176.771 0.3 1 560 57 57 GLU CA C 56.117 0.3 1 561 57 57 GLU CB C 29.845 0.3 1 562 57 57 GLU CG C 36.499 0.3 1 563 57 57 GLU N N 119.665 0.3 1 564 58 58 VAL H H 7.546 0.020 1 565 58 58 VAL HA H 4.283 0.020 1 566 58 58 VAL HB H 2.133 0.020 1 567 58 58 VAL HG1 H 0.961 0.020 1 568 58 58 VAL HG2 H 0.814 0.020 1 569 58 58 VAL C C 176.155 0.3 1 570 58 58 VAL CA C 62.655 0.3 1 571 58 58 VAL CB C 31.276 0.3 1 572 58 58 VAL CG1 C 23.498 0.3 1 573 58 58 VAL CG2 C 21.218 0.3 1 574 58 58 VAL N N 122.275 0.3 1 575 59 59 GLN H H 8.919 0.020 1 576 59 59 GLN HA H 4.267 0.020 1 577 59 59 GLN HB2 H 2.042 0.020 2 578 59 59 GLN HB3 H 1.829 0.020 2 579 59 59 GLN HG2 H 2.248 0.020 1 580 59 59 GLN HG3 H 2.248 0.020 1 581 59 59 GLN C C 175.734 0.3 1 582 59 59 GLN CA C 54.916 0.3 1 583 59 59 GLN CB C 29.806 0.3 1 584 59 59 GLN CG C 33.809 0.3 1 585 59 59 GLN N N 127.958 0.3 1 586 60 60 GLY H H 8.361 0.020 1 587 60 60 GLY HA2 H 4.098 0.020 2 588 60 60 GLY HA3 H 3.676 0.020 2 589 60 60 GLY C C 173.730 0.3 1 590 60 60 GLY CA C 44.844 0.3 1 591 60 60 GLY N N 109.673 0.3 1 592 61 61 ASN H H 8.445 0.020 1 593 61 61 ASN HA H 4.660 0.020 1 594 61 61 ASN HB2 H 2.794 0.020 1 595 61 61 ASN HB3 H 2.794 0.020 1 596 61 61 ASN C C 176.126 0.3 1 597 61 61 ASN CA C 52.956 0.3 1 598 61 61 ASN CB C 38.321 0.3 1 599 61 61 ASN N N 118.887 0.3 1 600 62 62 THR H H 8.259 0.020 1 601 62 62 THR HA H 4.199 0.020 1 602 62 62 THR HB H 4.176 0.020 1 603 62 62 THR HG2 H 1.128 0.020 1 604 62 62 THR C C 174.674 0.3 1 605 62 62 THR CA C 63.005 0.3 1 606 62 62 THR CB C 68.831 0.3 1 607 62 62 THR CG2 C 21.868 0.3 1 608 62 62 THR N N 115.975 0.3 1 609 63 63 VAL H H 7.736 0.020 1 610 63 63 VAL HA H 3.940 0.020 1 611 63 63 VAL HB H 2.015 0.020 1 612 63 63 VAL HG1 H 0.864 0.020 1 613 63 63 VAL HG2 H 0.864 0.020 1 614 63 63 VAL C C 175.135 0.3 1 615 63 63 VAL CA C 62.282 0.3 1 616 63 63 VAL CB C 32.150 0.3 1 617 63 63 VAL CG1 C 20.744 0.3 1 618 63 63 VAL CG2 C 20.744 0.3 1 619 63 63 VAL N N 120.617 0.3 1 620 64 64 ALA H H 7.775 0.020 1 621 64 64 ALA HA H 4.269 0.020 1 622 64 64 ALA HB H 1.219 0.020 1 623 64 64 ALA C C 175.550 0.3 1 624 64 64 ALA CA C 51.310 0.3 1 625 64 64 ALA CB C 19.227 0.3 1 626 64 64 ALA N N 125.522 0.3 1 627 65 65 LEU H H 7.599 0.020 1 628 65 65 LEU HA H 4.479 0.020 1 629 65 65 LEU HB2 H 1.327 0.020 2 630 65 65 LEU HB3 H 1.397 0.020 2 631 65 65 LEU HG H 1.438 0.020 1 632 65 65 LEU HD1 H 0.721 0.020 1 633 65 65 LEU HD2 H 0.721 0.020 1 634 65 65 LEU C C 174.605 0.3 1 635 65 65 LEU CA C 53.733 0.3 1 636 65 65 LEU CB C 44.046 0.3 1 637 65 65 LEU CG C 26.941 0.3 1 638 65 65 LEU CD1 C 25.165 0.3 1 639 65 65 LEU CD2 C 25.754 0.3 1 640 65 65 LEU N N 121.209 0.3 1 641 66 66 HIS H H 9.039 0.020 1 642 66 66 HIS CA C 52.583 0.3 1 643 66 66 HIS CB C 30.298 0.3 1 644 66 66 HIS N N 121.581 0.3 1 645 67 67 PRO HA H 3.901 0.020 1 646 67 67 PRO HB2 H 2.213 0.020 2 647 67 67 PRO HB3 H 1.790 0.020 2 648 67 67 PRO HG2 H 1.614 0.020 1 649 67 67 PRO HG3 H 1.614 0.020 1 650 67 67 PRO HD2 H 3.535 0.020 2 651 67 67 PRO HD3 H 3.738 0.020 2 652 67 67 PRO C C 176.955 0.3 1 653 67 67 PRO CA C 63.844 0.3 1 654 67 67 PRO CB C 31.046 0.3 1 655 67 67 PRO CG C 29.014 0.3 1 656 67 67 PRO CD C 50.753 0.3 1 657 68 68 GLY H H 9.466 0.020 1 658 68 68 GLY HA2 H 4.487 0.020 2 659 68 68 GLY HA3 H 3.643 0.020 2 660 68 68 GLY C C 174.352 0.3 1 661 68 68 GLY CA C 44.663 0.3 1 662 68 68 GLY N N 114.140 0.3 1 663 69 69 ASP H H 7.965 0.020 1 664 69 69 ASP HA H 4.621 0.020 1 665 69 69 ASP HB2 H 2.762 0.020 2 666 69 69 ASP HB3 H 2.555 0.020 2 667 69 69 ASP C C 175.366 0.3 1 668 69 69 ASP CA C 55.279 0.3 1 669 69 69 ASP CB C 41.243 0.3 1 670 69 69 ASP N N 121.585 0.3 1 671 70 70 THR H H 9.127 0.020 1 672 70 70 THR HA H 4.567 0.020 1 673 70 70 THR HB H 3.946 0.020 1 674 70 70 THR HG2 H 1.035 0.020 1 675 70 70 THR C C 173.578 0.3 1 676 70 70 THR CA C 63.315 0.3 1 677 70 70 THR CB C 69.123 0.3 1 678 70 70 THR CG2 C 21.403 0.3 1 679 70 70 THR N N 118.713 0.3 1 680 71 71 VAL H H 8.947 0.020 1 681 71 71 VAL HA H 5.326 0.020 1 682 71 71 VAL HB H 1.829 0.020 1 683 71 71 VAL HG1 H 0.447 0.020 1 684 71 71 VAL HG2 H 0.447 0.020 1 685 71 71 VAL C C 173.914 0.3 1 686 71 71 VAL CA C 57.385 0.3 1 687 71 71 VAL CB C 35.207 0.3 1 688 71 71 VAL CG1 C 22.115 0.3 1 689 71 71 VAL CG2 C 19.557 0.3 1 690 71 71 VAL N N 117.774 0.3 1 691 72 72 GLU H H 8.989 0.020 1 692 72 72 GLU HA H 5.520 0.020 1 693 72 72 GLU HB2 H 1.820 0.020 1 694 72 72 GLU HB3 H 1.820 0.020 1 695 72 72 GLU HG2 H 2.061 0.020 2 696 72 72 GLU HG3 H 2.138 0.020 2 697 72 72 GLU C C 175.314 0.3 1 698 72 72 GLU CA C 53.430 0.3 1 699 72 72 GLU CB C 33.614 0.3 1 700 72 72 GLU CG C 38.060 0.3 1 701 72 72 GLU N N 120.190 0.3 1 702 73 73 PHE H H 8.206 0.020 1 703 73 73 PHE HA H 5.060 0.020 1 704 73 73 PHE HB2 H 2.770 0.020 1 705 73 73 PHE HB3 H 2.770 0.020 1 706 73 73 PHE C C 172.716 0.3 1 707 73 73 PHE CA C 56.173 0.3 1 708 73 73 PHE CB C 40.457 0.3 1 709 73 73 PHE N N 117.043 0.3 1 710 74 74 SER H H 8.606 0.020 1 711 74 74 SER HA H 4.874 0.020 1 712 74 74 SER HB2 H 3.740 0.020 2 713 74 74 SER HB3 H 3.563 0.020 2 714 74 74 SER C C 172.716 0.3 1 715 74 74 SER CA C 56.696 0.3 1 716 74 74 SER CB C 65.864 0.3 1 717 74 74 SER N N 113.274 0.3 1 718 75 75 VAL H H 8.711 0.020 1 719 75 75 VAL HA H 4.735 0.020 1 720 75 75 VAL HB H 1.892 0.020 1 721 75 75 VAL HG1 H 0.882 0.020 1 722 75 75 VAL HG2 H 0.913 0.020 1 723 75 75 VAL C C 175.135 0.3 1 724 75 75 VAL CA C 61.721 0.3 1 725 75 75 VAL CB C 33.974 0.3 1 726 75 75 VAL CG1 C 22.389 0.3 1 727 75 75 VAL CG2 C 21.481 0.3 1 728 75 75 VAL N N 122.866 0.3 1 729 76 76 VAL H H 8.852 0.020 1 730 76 76 VAL HA H 4.587 0.020 1 731 76 76 VAL HB H 1.910 0.020 1 732 76 76 VAL HG1 H 0.814 0.020 1 733 76 76 VAL HG2 H 0.814 0.020 1 734 76 76 VAL C C 174.099 0.3 1 735 76 76 VAL CA C 59.791 0.3 1 736 76 76 VAL CB C 35.207 0.3 1 737 76 76 VAL CG1 C 21.152 0.3 1 738 76 76 VAL CG2 C 21.156 0.3 1 739 76 76 VAL N N 125.070 0.3 1 740 77 77 THR H H 8.454 0.020 1 741 77 77 THR HA H 4.665 0.020 1 742 77 77 THR HB H 3.669 0.020 1 743 77 77 THR HG2 H 0.893 0.020 1 744 77 77 THR C C 173.523 0.3 1 745 77 77 THR CA C 61.384 0.3 1 746 77 77 THR CB C 70.728 0.3 1 747 77 77 THR CG2 C 21.152 0.3 1 748 77 77 THR N N 120.640 0.3 1 749 78 78 ASN H H 8.665 0.020 1 750 78 78 ASN HA H 4.545 0.020 1 751 78 78 ASN HB2 H 3.520 0.020 2 752 78 78 ASN HB3 H 2.673 0.020 2 753 78 78 ASN C C 175.849 0.3 1 754 78 78 ASN CA C 52.999 0.3 1 755 78 78 ASN CB C 38.457 0.3 1 756 78 78 ASN N N 126.184 0.3 1 757 79 79 GLN H H 9.027 0.020 1 758 79 79 GLN HA H 4.014 0.020 1 759 79 79 GLN HB2 H 2.130 0.020 2 760 79 79 GLN HB3 H 1.955 0.020 2 761 79 79 GLN HG2 H 2.370 0.020 1 762 79 79 GLN HG3 H 2.370 0.020 1 763 79 79 GLN CA C 57.396 0.3 1 764 79 79 GLN CB C 28.462 0.3 1 765 79 79 GLN CG C 33.805 0.3 1 766 79 79 GLN N N 125.389 0.3 1 767 80 80 ARG H H 8.382 0.020 1 768 80 80 ARG HA H 4.131 0.020 1 769 80 80 ARG HB2 H 1.771 0.020 1 770 80 80 ARG HB3 H 1.771 0.020 1 771 80 80 ARG HG2 H 1.586 0.020 1 772 80 80 ARG HG3 H 1.586 0.020 1 773 80 80 ARG HD2 H 3.145 0.020 1 774 80 80 ARG HD3 H 3.145 0.020 1 775 80 80 ARG C C 177.163 0.3 1 776 80 80 ARG CA C 57.787 0.3 1 777 80 80 ARG CB C 29.717 0.3 1 778 80 80 ARG CG C 27.130 0.3 1 779 80 80 ARG CD C 42.866 0.3 1 780 80 80 ARG N N 117.598 0.3 1 781 81 81 ASN H H 7.358 0.020 1 782 81 81 ASN HA H 4.752 0.020 1 783 81 81 ASN HB2 H 3.066 0.020 2 784 81 81 ASN HB3 H 2.570 0.020 2 785 81 81 ASN C C 176.356 0.3 1 786 81 81 ASN CA C 51.798 0.3 1 787 81 81 ASN CB C 39.135 0.3 1 788 81 81 ASN N N 112.459 0.3 1 789 82 82 GLY H H 8.235 0.020 1 790 82 82 GLY HA2 H 3.983 0.020 2 791 82 82 GLY HA3 H 3.681 0.020 2 792 82 82 GLY C C 174.099 0.3 1 793 82 82 GLY CA C 45.788 0.3 1 794 82 82 GLY N N 109.187 0.3 1 795 83 83 LYS H H 8.026 0.020 1 796 83 83 LYS HA H 4.393 0.020 1 797 83 83 LYS HB3 H 1.770 0.020 1 798 83 83 LYS HG2 H 1.289 0.020 1 799 83 83 LYS HG3 H 1.289 0.020 1 800 83 83 LYS HD2 H 1.583 0.020 1 801 83 83 LYS HD3 H 1.583 0.020 2 802 83 83 LYS HE2 H 2.881 0.020 1 803 83 83 LYS HE3 H 2.881 0.020 1 804 83 83 LYS C C 177.439 0.3 1 805 83 83 LYS CA C 55.949 0.3 1 806 83 83 LYS CB C 33.080 0.3 1 807 83 83 LYS CG C 24.963 0.3 1 808 83 83 LYS CD C 28.853 0.3 1 809 83 83 LYS CE C 41.974 0.3 1 810 83 83 LYS N N 120.048 0.3 1 811 84 84 SER H H 8.973 0.020 1 812 84 84 SER HA H 5.604 0.020 1 813 84 84 SER HB2 H 3.665 0.020 1 814 84 84 SER HB3 H 3.665 0.020 1 815 84 84 SER C C 172.901 0.3 1 816 84 84 SER CA C 58.530 0.3 1 817 84 84 SER CB C 65.157 0.3 1 818 84 84 SER N N 120.847 0.3 1 819 85 85 SER H H 8.948 0.020 1 820 85 85 SER HA H 4.665 0.020 1 821 85 85 SER HB2 H 3.646 0.020 1 822 85 85 SER HB3 H 3.646 0.020 1 823 85 85 SER C C 171.633 0.3 1 824 85 85 SER CA C 57.567 0.3 1 825 85 85 SER CB C 65.880 0.3 1 826 85 85 SER N N 116.244 0.3 1 827 86 86 ALA H H 8.351 0.020 1 828 86 86 ALA HA H 5.362 0.020 1 829 86 86 ALA HB H 0.891 0.020 1 830 86 86 ALA C C 176.172 0.3 1 831 86 86 ALA CA C 49.917 0.3 1 832 86 86 ALA CB C 20.922 0.3 1 833 86 86 ALA N N 121.769 0.3 1 834 87 87 CYS H H 8.969 0.020 1 835 87 87 CYS HA H 4.919 0.020 1 836 87 87 CYS HB2 H 3.089 0.020 2 837 87 87 CYS HB3 H 2.786 0.020 2 838 87 87 CYS C C 172.924 0.3 1 839 87 87 CYS CA C 53.132 0.3 1 840 87 87 CYS CB C 44.614 0.3 1 841 87 87 CYS N N 116.463 0.3 1 842 88 88 ASN H H 9.905 0.020 1 843 88 88 ASN HA H 4.241 0.020 1 844 88 88 ASN HB2 H 2.941 0.020 2 845 88 88 ASN HB3 H 2.651 0.020 2 846 88 88 ASN C C 173.108 0.3 1 847 88 88 ASN CA C 53.931 0.3 1 848 88 88 ASN CB C 37.148 0.3 1 849 88 88 ASN N N 120.801 0.3 1 850 89 89 VAL H H 7.723 0.020 1 851 89 89 VAL HA H 4.185 0.020 1 852 89 89 VAL HB H 1.456 0.020 1 853 89 89 VAL HG1 H 0.090 0.020 1 854 89 89 VAL HG2 H 0.135 0.020 1 855 89 89 VAL C C 174.421 0.3 1 856 89 89 VAL CA C 63.033 0.3 1 857 89 89 VAL CB C 31.704 0.3 1 858 89 89 VAL CG1 C 20.589 0.3 1 859 89 89 VAL CG2 C 20.338 0.3 1 860 89 89 VAL N N 119.320 0.3 1 861 90 90 LEU H H 9.102 0.020 1 862 90 90 LEU HA H 4.734 0.020 1 863 90 90 LEU HB2 H 1.650 0.020 2 864 90 90 LEU HB3 H 1.246 0.020 2 865 90 90 LEU HG H 1.303 0.020 1 866 90 90 LEU HD1 H 0.797 0.020 1 867 90 90 LEU HD2 H 0.797 0.020 1 868 90 90 LEU C C 175.366 0.3 1 869 90 90 LEU CA C 53.242 0.3 1 870 90 90 LEU CB C 45.963 0.3 1 871 90 90 LEU CG C 25.816 0.3 1 872 90 90 LEU CD1 C 24.060 0.3 1 873 90 90 LEU CD2 C 24.060 0.3 1 874 90 90 LEU N N 130.209 0.3 1 875 91 91 LYS H H 8.856 0.020 1 876 91 91 LYS HA H 4.275 0.020 1 877 91 91 LYS HB2 H 1.708 0.020 1 878 91 91 LYS HB3 H 1.708 0.020 1 879 91 91 LYS HG2 H 1.249 0.020 1 880 91 91 LYS HG3 H 1.249 0.020 1 881 91 91 LYS HD2 H 1.606 0.020 2 882 91 91 LYS HD3 H 1.504 0.020 2 883 91 91 LYS HE2 H 2.869 0.020 2 884 91 91 LYS HE3 H 2.869 0.020 2 885 91 91 LYS C C 175.780 0.3 1 886 91 91 LYS CA C 58.059 0.3 1 887 91 91 LYS CB C 32.985 0.3 1 888 91 91 LYS CG C 25.619 0.3 1 889 91 91 LYS CD C 29.865 0.3 1 890 91 91 LYS CE C 42.161 0.3 1 891 91 91 LYS N N 126.081 0.3 1 892 92 92 ILE H H 8.492 0.020 1 893 92 92 ILE HA H 4.238 0.020 1 894 92 92 ILE HB H 1.742 0.020 1 895 92 92 ILE HG12 H 1.239 0.020 2 896 92 92 ILE HG13 H 1.026 0.020 2 897 92 92 ILE HG2 H 0.780 0.020 1 898 92 92 ILE HD1 H 0.607 0.020 1 899 92 92 ILE C C 175.343 0.3 1 900 92 92 ILE CA C 58.888 0.3 1 901 92 92 ILE CB C 38.111 0.3 1 902 92 92 ILE CG1 C 26.539 0.3 1 903 92 92 ILE CG2 C 17.445 0.3 1 904 92 92 ILE CD1 C 10.954 0.3 1 905 92 92 ILE N N 126.085 0.3 1 906 93 93 ASN H H 8.495 0.020 1 907 93 93 ASN HA H 4.726 0.020 1 908 93 93 ASN HB2 H 2.728 0.020 2 909 93 93 ASN HB3 H 2.756 0.020 2 910 93 93 ASN C C 173.707 0.3 1 911 93 93 ASN CA C 53.127 0.3 1 912 93 93 ASN CB C 39.413 0.3 1 913 93 93 ASN N N 122.559 0.3 1 914 94 94 ASP H H 7.944 0.020 1 915 94 94 ASP CA C 55.868 0.3 1 916 94 94 ASP CB C 41.861 0.3 1 917 94 94 ASP N N 126.174 0.3 1 stop_ save_