data_5363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical shifts for hERR2 Protein, 1H chemical shifts for DNA ; _BMRB_accession_number 5363 _BMRB_flat_file_name bmr5363.str _Entry_type original _Submission_date 2002-05-05 _Accession_date 2002-05-06 _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 Gearhart Micah D. . 2 Holmbeck Signe M.A. . 3 Evans Ronald M. . 4 Dyson H. Jane . 5 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 764 "13C chemical shifts" 322 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2003-04-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Monomeric Complex of Human Orphan Estrogen Related Receptor 2 with DNA: A Pseudo-dimer Interface Mediates Extended Half-site Recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22541931 _PubMed_ID 12654265 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gearhart Micah D. . 2 Holmbeck Signe M.A. . 3 Evans Ronald M. . 4 Dyson H. Jane . 5 Wright Peter E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 327 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 819 _Page_last 832 _Year 2003 _Details . loop_ _Keyword ERR2 'Hormone Nuclear Receptor' stop_ save_ ################################## # Molecular system description # ################################## save_system_hERR2 _Saveframe_category molecular_system _Mol_system_name 'hERR2-DNA complex' _Abbreviation_common hERR2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hERR2 protein' $hERR2 'DNA strand 1' $DNA_strand1 'DNA strand 2' $DNA_strand2 'ZINC (II) ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'transcription factor DNA binding domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hERR2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Estrogen Related Receptor 2' _Abbreviation_common ERR2 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; AIPKRLCLVCGDIASGYHYG VASCEACKAFFKRTIQGNIE YSCPATNECEITKRRRKSCQ ACRFMKALKVGMLKEGVRLD RVRGGRQKYKRRLDSENS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 97 ALA 2 98 ILE 3 99 PRO 4 100 LYS 5 101 ARG 6 102 LEU 7 103 CYS 8 104 LEU 9 105 VAL 10 106 CYS 11 107 GLY 12 108 ASP 13 109 ILE 14 110 ALA 15 111 SER 16 112 GLY 17 113 TYR 18 114 HIS 19 115 TYR 20 116 GLY 21 117 VAL 22 118 ALA 23 119 SER 24 120 CYS 25 121 GLU 26 122 ALA 27 123 CYS 28 124 LYS 29 125 ALA 30 126 PHE 31 127 PHE 32 128 LYS 33 129 ARG 34 130 THR 35 131 ILE 36 132 GLN 37 133 GLY 38 134 ASN 39 135 ILE 40 136 GLU 41 137 TYR 42 138 SER 43 139 CYS 44 140 PRO 45 141 ALA 46 142 THR 47 143 ASN 48 144 GLU 49 145 CYS 50 146 GLU 51 147 ILE 52 148 THR 53 149 LYS 54 150 ARG 55 151 ARG 56 152 ARG 57 153 LYS 58 154 SER 59 155 CYS 60 156 GLN 61 157 ALA 62 158 CYS 63 159 ARG 64 160 PHE 65 161 MET 66 162 LYS 67 163 ALA 68 164 LEU 69 165 LYS 70 166 VAL 71 167 GLY 72 168 MET 73 169 LEU 74 170 LYS 75 171 GLU 76 172 GLY 77 173 VAL 78 174 ARG 79 175 LEU 80 176 ASP 81 177 ARG 82 178 VAL 83 179 ARG 84 180 GLY 85 181 GLY 86 182 ARG 87 183 GLN 88 184 LYS 89 185 TYR 90 186 LYS 91 187 ARG 92 188 ARG 93 189 LEU 94 190 ASP 95 191 SER 96 192 GLU 97 193 ASN 98 194 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4033 ERR2 100.00 98 98.98 98.98 8.56e-63 BMRB 4034 ERR2_C163A 100.00 98 100.00 100.00 8.12e-64 PDB 1LO1 "Estrogen Related Receptor 2 Dna Binding Domain In Complex With Dna" 98.98 98 100.00 100.00 3.54e-63 DBJ BAC27656 "unnamed protein product [Mus musculus]" 100.00 433 97.96 98.98 1.07e-60 DBJ BAC34898 "unnamed protein product [Mus musculus]" 100.00 433 97.96 98.98 9.02e-61 DBJ BAG73125 "estrogen-related receptor beta [synthetic construct]" 100.00 500 97.96 98.98 2.63e-62 DBJ BAH02305 "estrogen-related receptor beta [Homo sapiens]" 100.00 433 97.96 98.98 1.20e-60 EMBL CAA35779 "unnamed protein product [Homo sapiens]" 100.00 433 98.98 98.98 2.12e-61 EMBL CAA61755 "estrogen receptor related receptor cDNA-2 [Mus musculus]" 100.00 433 97.96 98.98 8.93e-61 EMBL CAG09135 "unnamed protein product [Tetraodon nigroviridis]" 98.98 434 98.97 98.97 7.95e-61 EMBL CDQ87849 "unnamed protein product [Oncorhynchus mykiss]" 77.55 173 97.37 98.68 9.64e-46 GB AAB37687 "mERR-2 [Mus sp.]" 100.00 433 97.96 98.98 8.93e-61 GB AAC99409 "nuclear receptor ERRB2 [Homo sapiens]" 100.00 500 97.96 98.98 2.63e-62 GB AAG29619 "hERRB2 [Homo sapiens]" 100.00 262 97.96 98.98 2.21e-61 GB AAH44858 "Esrrb protein, partial [Mus musculus]" 100.00 434 97.96 98.98 1.05e-60 GB AAI11278 "ESRRB protein [Bos taurus]" 100.00 478 97.96 98.98 1.66e-59 PIR B29345 "steroid hormone receptor ERR2 precursor - human" 100.00 433 98.98 98.98 2.12e-61 PRF 1402310B "cryptic steroid hormone receptor 2" 100.00 433 98.98 98.98 2.12e-61 REF NP_001008516 "steroid hormone receptor ERR2 [Rattus norvegicus]" 100.00 433 98.98 98.98 2.12e-61 REF NP_001152972 "steroid hormone receptor ERR2 isoform 2 [Mus musculus]" 100.00 438 97.96 98.98 8.33e-61 REF NP_001156563 "estrogen-related receptor beta type 2 [Oryzias latipes]" 98.98 431 98.97 98.97 4.80e-61 REF NP_004443 "steroid hormone receptor ERR2 [Homo sapiens]" 100.00 508 97.96 98.98 5.52e-61 REF NP_036064 "steroid hormone receptor ERR2 isoform 1 [Mus musculus]" 100.00 454 97.96 98.98 1.30e-60 SP O95718 "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=ERR beta-2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Es" 100.00 508 97.96 98.98 5.52e-61 SP P11475 "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Estrogen-related receptor be" 100.00 433 98.98 98.98 2.12e-61 SP Q61539 "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Estrogen-related receptor be" 100.00 433 97.96 98.98 9.02e-61 TPG DAA24995 "TPA: estrogen-related receptor beta [Bos taurus]" 100.00 505 97.96 98.98 2.38e-59 stop_ save_ save_DNA_strand1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA Strand1' _Abbreviation_common 'DNA Strand1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence GCTCAAGGTCACG loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DT 4 DC 5 DA 6 DA 7 DG 8 DG 9 DT 10 DC 11 DA 12 DC 13 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_strand2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA Strand2' _Abbreviation_common 'DNA Strand2' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence CGTGACCTTGAGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 14 DC 2 15 DG 3 16 DT 4 17 DG 5 18 DA 6 19 DC 7 20 DC 8 21 DT 9 22 DT 10 23 DG 11 24 DA 12 25 DG 13 26 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hERR2 Human 9606 Eukaryota Metazoa Homo sapiens 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 _Details $hERR2 'recombinant technology' 'E. Coli' . . 'BL21 (DE3)' plasmid pET-24a 'Approximate Yield: 6 mgs/liter.' $DNA_strand1 'chemical synthesis' . . . . . . 'Synthesized by Operon Technologies and purified in-house.' $DNA_strand2 'chemical synthesis' . . . . . . 'Synthesized by Operon Technologies and purified in-house.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hERR2 0.5 mM '[U-13C; U-15N]' $DNA_strand1 0.5 mM . $DNA_strand2 0.5 mM . $ZN 0.5 mM . K2SO4 20 mM . ZnSO4 50 mM . 'dithiothreitol (DTT)' 2 mM . NaN3 0.001 % . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hERR2 0.5 mM [U-15N] $DNA_strand1 0.5 mM . $DNA_strand2 0.5 mM . $ZN 0.5 mM . K2SO4 20 mM . ZnSO4 50 mM . 'dithiothreitol (DTT)' 2 mM . NaN3 0.001 % . stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hERR2 0.5 mM [U-15N] K2SO4 20 mM . ZnSO4 50 mM . 'dithiothreitol (DTT)' 2 mM . NaN3 0.001 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_strand1 0.5 mM . $DNA_strand2 0.5 mM . K2SO4 20 mM . ZnSO4 50 mM . 'dithiothreitol (DTT)' 2 mM . NaN3 0.001 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 4.2 loop_ _Task 'spectral analysis' stop_ _Details ; Johnson, B. A. and Blevins, R. A. (1994). NMRView: A computer program for the visualization and analysis of NMR data. J.Chem.Phys. 29, 1012-1014. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_(H)CCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _Sample_label . save_ save_(H)CCH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CCH TOCSY' _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HA(CA)HB-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HA(CA)HB-COSY _Sample_label . save_ save_2D_[13C,15N_]_u2-filtered_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,15N ] u2-filtered TOCSY' _Sample_label . save_ save_2D_[13C,15N]_u1,u2-filtered_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,15N] u1,u2-filtered NOESY' _Sample_label . save_ save_3D_15N_separated_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HA(CA)HB-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,15N ] u2-filtered TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C,15N] u1,u2-filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 n/a temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hERR2 protein' _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 97 1 ALA CA C 49.850 . 1 2 97 1 ALA HA H 4.110 . 1 3 97 1 ALA CB C 20.080 . 1 4 97 1 ALA HB H 1.480 . 1 5 98 2 ILE CA C 56.941 . 1 6 98 2 ILE HA H 4.503 . 1 7 98 2 ILE CB C 36.703 . 1 8 98 2 ILE HB H 1.855 . 1 9 98 2 ILE CG2 C 14.773 . 2 10 98 2 ILE HG2 H 0.970 . 4 11 98 2 ILE CG1 C 24.919 . 2 12 98 2 ILE HG12 H 1.512 . 2 13 98 2 ILE HG13 H 1.186 . 2 14 98 2 ILE CD1 C 10.889 . 1 15 98 2 ILE HD1 H 0.833 . 1 16 99 3 PRO CD C 49.126 . 1 17 99 3 PRO HD2 H 3.661 . 2 18 99 3 PRO HD3 H 3.877 . 2 19 99 3 PRO CG C 25.442 . 1 20 99 3 PRO HG2 H 1.981 . 1 21 99 3 PRO HG3 H 1.981 . 1 22 99 3 PRO CB C 29.887 . 1 23 99 3 PRO HB2 H 2.258 . 2 24 99 3 PRO HB3 H 1.835 . 2 25 99 3 PRO CA C 61.127 . 1 26 99 3 PRO HA H 4.398 . 1 27 100 4 LYS N N 121.110 . 1 28 100 4 LYS H H 8.210 . 1 29 100 4 LYS CA C 54.117 . 1 30 100 4 LYS HA H 4.294 . 1 31 100 4 LYS CB C 31.009 . 1 32 100 4 LYS HB2 H 1.798 . 2 33 100 4 LYS HB3 H 1.726 . 2 34 100 4 LYS CG C 21.371 . 1 35 100 4 LYS HG2 H 1.387 . 1 36 100 4 LYS HG3 H 1.387 . 1 37 100 4 LYS CD C 27.036 . 1 38 100 4 LYS HD2 H 1.685 . 1 39 100 4 LYS HD3 H 1.685 . 1 40 100 4 LYS CE C 39.818 . 1 41 100 4 LYS HE2 H 2.969 . 1 42 100 4 LYS HE3 H 2.969 . 1 43 101 5 ARG CA C 53.114 . 1 44 101 5 ARG HA H 4.398 . 1 45 101 5 ARG CB C 29.647 . 1 46 101 5 ARG HB2 H 1.715 . 2 47 101 5 ARG HB3 H 1.643 . 2 48 101 5 ARG CG C 25.148 . 1 49 101 5 ARG HG2 H 1.564 . 2 50 101 5 ARG HG3 H 1.525 . 2 51 101 5 ARG CD C 41.128 . 1 52 101 5 ARG HD2 H 3.180 . 2 53 101 5 ARG HD3 H 3.119 . 2 54 102 6 LEU N N 121.580 . 1 55 102 6 LEU H H 7.890 . 1 56 102 6 LEU CA C 51.590 . 1 57 102 6 LEU HA H 4.740 . 1 58 102 6 LEU CB C 41.750 . 1 59 102 6 LEU HB2 H 1.230 . 2 60 102 6 LEU HB3 H 1.600 . 2 61 102 6 LEU CG C 25.120 . 1 62 102 6 LEU HG H 1.610 . 1 63 102 6 LEU CD1 C 23.370 . 2 64 102 6 LEU HD1 H 0.880 . 4 65 102 6 LEU CD2 C 20.750 . 2 66 102 6 LEU HD2 H 0.750 . 4 67 103 7 CYS N N 121.400 . 1 68 103 7 CYS H H 9.500 . 1 69 103 7 CYS CA C 57.040 . 1 70 103 7 CYS HA H 3.980 . 1 71 103 7 CYS CB C 28.620 . 1 72 103 7 CYS HB2 H 2.580 . 2 73 103 7 CYS HB3 H 3.220 . 2 74 104 8 LEU N N 131.590 . 1 75 104 8 LEU H H 8.490 . 1 76 104 8 LEU CA C 55.340 . 1 77 104 8 LEU HA H 4.090 . 1 78 104 8 LEU CB C 40.660 . 1 79 104 8 LEU HB2 H 1.610 . 2 80 104 8 LEU HB3 H 1.680 . 2 81 104 8 LEU CG C 25.780 . 1 82 104 8 LEU HG H 2.080 . 1 83 104 8 LEU CD1 C 24.250 . 2 84 104 8 LEU HD1 H 1.130 . 4 85 104 8 LEU CD2 C 21.180 . 2 86 104 8 LEU HD2 H 0.990 . 4 87 105 9 VAL N N 119.410 . 1 88 105 9 VAL H H 9.050 . 1 89 105 9 VAL CA C 63.593 . 1 90 105 9 VAL HA H 3.722 . 1 91 105 9 VAL CB C 29.392 . 1 92 105 9 VAL HB H 3.017 . 1 93 105 9 VAL CG1 C 20.145 . 1 94 105 9 VAL HG1 H 0.919 . 2 95 105 9 VAL CG2 C 20.908 . 2 96 105 9 VAL HG2 H 0.888 . 2 97 106 10 CYS N N 116.060 . 1 98 106 10 CYS H H 8.360 . 1 99 106 10 CYS CA C 56.490 . 1 100 106 10 CYS HA H 4.970 . 1 101 106 10 CYS CB C 33.220 . 1 102 106 10 CYS HB2 H 2.060 . 2 103 106 10 CYS HB3 H 2.760 . 2 104 107 11 GLY N N 110.600 . 1 105 107 11 GLY H H 7.960 . 1 106 107 11 GLY CA C 44.750 . 1 107 107 11 GLY HA2 H 3.820 . 2 108 107 11 GLY HA3 H 4.290 . 2 109 108 12 ASP N N 120.590 . 1 110 108 12 ASP H H 8.910 . 1 111 108 12 ASP CA C 51.380 . 1 112 108 12 ASP HA H 4.720 . 1 113 108 12 ASP CB C 40.880 . 1 114 108 12 ASP HB2 H 3.000 . 2 115 108 12 ASP HB3 H 2.760 . 2 116 109 13 ILE N N 121.860 . 1 117 109 13 ILE H H 9.110 . 1 118 109 13 ILE CA C 59.981 . 1 119 109 13 ILE HA H 3.906 . 1 120 109 13 ILE CB C 35.790 . 1 121 109 13 ILE HB H 1.843 . 1 122 109 13 ILE CG2 C 16.712 . 1 123 109 13 ILE HG2 H 0.977 . 1 124 109 13 ILE CG1 C 26.074 . 4 125 109 13 ILE HG12 H 1.349 . 2 126 109 13 ILE HG13 H 1.644 . 2 127 109 13 ILE CD1 C 9.908 . 1 128 109 13 ILE HD1 H 0.874 . 1 129 110 14 ALA N N 127.970 . 1 130 110 14 ALA H H 8.530 . 1 131 110 14 ALA CA C 49.640 . 1 132 110 14 ALA HA H 3.900 . 1 133 110 14 ALA CB C 17.250 . 1 134 110 14 ALA HB H 0.960 . 1 135 111 15 SER N N 115.480 . 1 136 111 15 SER H H 8.820 . 1 137 111 15 SER CA C 55.240 . 1 138 111 15 SER HA H 4.790 . 1 139 111 15 SER CB C 62.295 . 1 140 111 15 SER HB2 H 4.400 . 1 141 111 15 SER HB3 H 4.180 . 1 142 112 16 GLY N N 108.520 . 1 143 112 16 GLY H H 7.530 . 1 144 112 16 GLY CA C 42.550 . 1 145 112 16 GLY HA2 H 3.600 . 2 146 112 16 GLY HA3 H 4.310 . 2 147 113 17 TYR N N 120.540 . 1 148 113 17 TYR H H 7.960 . 1 149 113 17 TYR CA C 56.230 . 1 150 113 17 TYR HA H 4.380 . 1 151 113 17 TYR CB C 36.392 . 1 152 113 17 TYR HB2 H 2.560 . 2 153 113 17 TYR HB3 H 2.878 . 2 154 113 17 TYR CD1 C 130.547 . 2 155 113 17 TYR HD1 H 6.933 . 1 156 113 17 TYR CE1 C 52.100 . 2 157 113 17 TYR HE1 H 6.782 . 1 158 113 17 TYR CE2 C 116.048 . 2 159 113 17 TYR HE2 H 6.782 . 1 160 113 17 TYR CD2 C 66.360 . 2 161 113 17 TYR HD2 H 6.933 . 1 162 114 18 HIS N N 118.440 . 1 163 114 18 HIS H H 8.740 . 1 164 114 18 HIS CA C 52.026 . 1 165 114 18 HIS HA H 4.968 . 1 166 114 18 HIS CB C 27.211 . 1 167 114 18 HIS HB2 H 2.532 . 2 168 114 18 HIS HB3 H 3.182 . 2 169 114 18 HIS CE1 C 56.500 . 1 170 114 18 HIS HE1 H 7.540 . 1 171 115 19 TYR N N 122.110 . 1 172 115 19 TYR H H 10.090 . 1 173 115 19 TYR CA C 55.290 . 1 174 115 19 TYR HA H 4.380 . 1 175 115 19 TYR CB C 33.370 . 1 176 115 19 TYR HB2 H 3.429 . 2 177 115 19 TYR HB3 H 2.888 . 2 178 115 19 TYR CD1 C 130.258 . 3 179 115 19 TYR HD1 H 6.802 . 1 180 115 19 TYR CE1 C 116.544 . 2 181 115 19 TYR HE1 H 7.100 . 1 182 115 19 TYR CE2 C 52.530 . 2 183 115 19 TYR HE2 H 7.100 . 1 184 115 19 TYR CD2 C 66.230 . 2 185 115 19 TYR HD2 H 6.802 . 1 186 116 20 GLY N N 100.960 . 1 187 116 20 GLY H H 8.620 . 1 188 116 20 GLY CA C 42.450 . 1 189 116 20 GLY HA2 H 3.310 . 2 190 116 20 GLY HA3 H 4.390 . 2 191 117 21 VAL N N 112.970 . 1 192 117 21 VAL H H 7.620 . 1 193 117 21 VAL CA C 57.332 . 1 194 117 21 VAL HA H 4.780 . 1 195 117 21 VAL CB C 35.213 . 1 196 117 21 VAL HB H 2.012 . 1 197 117 21 VAL CG1 C 19.632 . 1 198 117 21 VAL HG1 H 0.817 . 2 199 117 21 VAL CG2 C 18.100 . 2 200 117 21 VAL HG2 H 0.708 . 2 201 118 22 ALA N N 127.990 . 1 202 118 22 ALA H H 8.460 . 1 203 118 22 ALA CA C 50.750 . 1 204 118 22 ALA HA H 4.190 . 1 205 118 22 ALA CB C 15.930 . 1 206 118 22 ALA HB H 1.010 . 1 207 119 23 SER N N 116.470 . 1 208 119 23 SER H H 8.520 . 1 209 119 23 SER CA C 54.320 . 1 210 119 23 SER HA H 6.080 . 1 211 119 23 SER CB C 65.074 . 1 212 119 23 SER HB2 H 3.920 . 2 213 119 23 SER HB3 H 4.080 . 2 214 120 24 CYS N N 119.540 . 1 215 120 24 CYS H H 9.240 . 1 216 120 24 CYS CA C 55.620 . 1 217 120 24 CYS HA H 5.170 . 1 218 120 24 CYS CB C 31.690 . 1 219 120 24 CYS HB2 H 2.740 . 2 220 120 24 CYS HB3 H 3.770 . 2 221 121 25 GLU N N 119.390 . 1 222 121 25 GLU H H 8.920 . 1 223 121 25 GLU CA C 56.711 . 1 224 121 25 GLU HA H 3.654 . 1 225 121 25 GLU CB C 27.691 . 1 226 121 25 GLU HB2 H 2.221 . 1 227 121 25 GLU HB3 H 2.425 . 1 228 121 25 GLU CG C 35.514 . 1 229 121 25 GLU HG2 H 2.508 . 2 230 121 25 GLU HG3 H 2.385 . 2 231 122 26 ALA N N 126.510 . 1 232 122 26 ALA H H 9.350 . 1 233 122 26 ALA CA C 54.390 . 1 234 122 26 ALA HA H 4.230 . 1 235 122 26 ALA CB C 17.460 . 1 236 122 26 ALA HB H 1.950 . 1 237 123 27 CYS N N 127.290 . 1 238 123 27 CYS H H 10.170 . 1 239 123 27 CYS CA C 63.920 . 1 240 123 27 CYS HA H 4.060 . 1 241 123 27 CYS CB C 27.090 . 1 242 123 27 CYS HB2 H 3.020 . 1 243 123 27 CYS HB3 H 3.020 . 1 244 124 28 LYS N N 121.620 . 1 245 124 28 LYS H H 7.870 . 1 246 124 28 LYS CA C 58.058 . 1 247 124 28 LYS HA H 4.043 . 1 248 124 28 LYS CB C 30.232 . 1 249 124 28 LYS HB2 H 1.817 . 1 250 124 28 LYS HB3 H 1.817 . 1 251 124 28 LYS CG C 23.256 . 1 252 124 28 LYS HG2 H 1.677 . 2 253 124 28 LYS HG3 H 1.405 . 2 254 124 28 LYS CD C 27.536 . 1 255 124 28 LYS HD2 H 1.781 . 1 256 124 28 LYS HD3 H 1.781 . 1 257 124 28 LYS CE C 39.340 . 1 258 124 28 LYS HE2 H 2.994 . 1 259 124 28 LYS HE3 H 2.994 . 1 260 124 28 LYS NZ N 81.056 . 1 261 124 28 LYS HZ H 5.622 . 1 262 125 29 ALA N N 119.920 . 1 263 125 29 ALA H H 7.840 . 1 264 125 29 ALA CA C 53.550 . 1 265 125 29 ALA HA H 3.890 . 1 266 125 29 ALA CB C 17.460 . 1 267 125 29 ALA HB H 1.520 . 1 268 126 30 PHE N N 116.570 . 1 269 126 30 PHE H H 8.210 . 1 270 126 30 PHE CA C 59.224 . 1 271 126 30 PHE HA H 4.071 . 1 272 126 30 PHE CB C 37.945 . 1 273 126 30 PHE HB2 H 3.329 . 1 274 126 30 PHE HB3 H 3.078 . 1 275 126 30 PHE CD1 C 126.507 . 2 276 126 30 PHE HD1 H 6.734 . 1 277 126 30 PHE CE1 C 128.920 . 2 278 126 30 PHE HE1 H 6.861 . 1 279 126 30 PHE CE2 C 65.200 . 2 280 126 30 PHE HE2 H 6.861 . 1 281 126 30 PHE CD2 C 62.300 . 2 282 126 30 PHE HD2 H 6.734 . 1 283 127 31 PHE N N 126.070 . 1 284 127 31 PHE H H 8.860 . 1 285 127 31 PHE CA C 61.582 . 1 286 127 31 PHE HA H 3.693 . 1 287 127 31 PHE CB C 38.768 . 1 288 127 31 PHE HB2 H 3.304 . 1 289 127 31 PHE HB3 H 3.165 . 1 290 127 31 PHE CD1 C 128.830 . 2 291 127 31 PHE HD1 H 7.592 . 1 292 127 31 PHE HE1 H 7.090 . 1 293 127 31 PHE HZ H 7.474 . 1 294 127 31 PHE HE2 H 7.090 . 1 295 127 31 PHE CD2 C 64.700 . 2 296 127 31 PHE HD2 H 7.592 . 1 297 128 32 LYS N N 118.210 . 1 298 128 32 LYS H H 8.300 . 1 299 128 32 LYS CA C 58.331 . 1 300 128 32 LYS HA H 3.545 . 1 301 128 32 LYS CB C 28.059 . 1 302 128 32 LYS HB2 H 2.591 . 2 303 128 32 LYS HB3 H 1.804 . 1 304 128 32 LYS CG C 21.466 . 1 305 128 32 LYS HG2 H 1.613 . 2 306 128 32 LYS HG3 H 0.906 . 2 307 128 32 LYS CD C 26.988 . 1 308 128 32 LYS HD2 H 1.744 . 2 309 128 32 LYS HD3 H 1.507 . 2 310 128 32 LYS CE C 38.632 . 1 311 128 32 LYS HE2 H 2.741 . 2 312 128 32 LYS HE3 H 2.537 . 2 313 129 33 ARG N N 115.380 . 1 314 129 33 ARG H H 8.350 . 1 315 129 33 ARG CA C 57.878 . 1 316 129 33 ARG HA H 3.859 . 1 317 129 33 ARG CB C 29.326 . 1 318 129 33 ARG HB2 H 1.896 . 1 319 129 33 ARG HB3 H 1.543 . 1 320 129 33 ARG CG C 26.121 . 1 321 129 33 ARG HG2 H 1.816 . 2 322 129 33 ARG HG3 H 1.537 . 2 323 129 33 ARG CD C 42.191 . 1 324 129 33 ARG HD2 H 3.341 . 2 325 129 33 ARG HD3 H 3.116 . 2 326 130 34 THR N N 115.970 . 1 327 130 34 THR H H 7.450 . 1 328 130 34 THR CA C 65.042 . 1 329 130 34 THR HA H 3.272 . 1 330 130 34 THR CB C 66.873 . 1 331 130 34 THR HB H 3.685 . 1 332 130 34 THR CG2 C 19.238 . 1 333 130 34 THR HG2 H 0.090 . 1 334 131 35 ILE N N 119.510 . 1 335 131 35 ILE H H 7.670 . 1 336 131 35 ILE CA C 59.580 . 1 337 131 35 ILE HA H 3.617 . 1 338 131 35 ILE CB C 33.341 . 1 339 131 35 ILE HB H 1.689 . 1 340 131 35 ILE CG2 C 15.950 . 1 341 131 35 ILE HG2 H 0.790 . 4 342 131 35 ILE CG1 C 24.921 . 4 343 131 35 ILE HG12 H 0.556 . 2 344 131 35 ILE HG13 H 0.969 . 2 345 131 35 ILE CD1 C 7.771 . 1 346 131 35 ILE HD1 H 0.354 . 1 347 132 36 GLN N N 118.800 . 1 348 132 36 GLN H H 8.820 . 1 349 132 36 GLN CA C 57.490 . 1 350 132 36 GLN HA H 3.710 . 1 351 132 36 GLN CB C 26.900 . 1 352 132 36 GLN HB2 H 2.060 . 1 353 132 36 GLN HB3 H 1.660 . 1 354 132 36 GLN CG C 32.340 . 1 355 132 36 GLN HG2 H 2.090 . 2 356 132 36 GLN HG3 H 2.550 . 2 357 132 36 GLN NE2 N 110.800 . 1 358 132 36 GLN HE21 H 6.700 . 2 359 132 36 GLN HE22 H 8.590 . 2 360 133 37 GLY N N 100.560 . 1 361 133 37 GLY H H 7.400 . 1 362 133 37 GLY CA C 42.870 . 1 363 133 37 GLY HA2 H 3.300 . 2 364 133 37 GLY HA3 H 4.150 . 2 365 134 38 ASN N N 119.600 . 1 366 134 38 ASN H H 7.580 . 1 367 134 38 ASN CA C 52.080 . 1 368 134 38 ASN HA H 4.130 . 1 369 134 38 ASN CB C 35.840 . 1 370 134 38 ASN HB2 H 2.960 . 1 371 134 38 ASN HB3 H 2.530 . 1 372 134 38 ASN ND2 N 112.160 . 1 373 134 38 ASN HD21 H 6.650 . 2 374 134 38 ASN HD22 H 7.380 . 2 375 135 39 ILE N N 117.440 . 1 376 135 39 ILE H H 7.630 . 1 377 135 39 ILE CA C 60.109 . 1 378 135 39 ILE HA H 3.444 . 1 379 135 39 ILE CB C 36.541 . 1 380 135 39 ILE HB H 1.106 . 1 381 135 39 ILE CG2 C 16.479 . 1 382 135 39 ILE HG2 H 0.260 . 1 383 135 39 ILE CG1 C 25.560 . 4 384 135 39 ILE HG12 H 0.754 . 2 385 135 39 ILE HG13 H 1.241 . 2 386 135 39 ILE CD1 C 10.818 . 1 387 135 39 ILE HD1 H 0.679 . 1 388 136 40 GLU N N 125.110 . 1 389 136 40 GLU H H 7.840 . 1 390 136 40 GLU CA C 52.498 . 1 391 136 40 GLU HA H 4.077 . 1 392 136 40 GLU CB C 29.636 . 1 393 136 40 GLU HB2 H 1.669 . 1 394 136 40 GLU HB3 H 1.819 . 1 395 136 40 GLU CG C 34.172 . 1 396 136 40 GLU HG2 H 2.071 . 2 397 136 40 GLU HG3 H 1.973 . 2 398 137 41 TYR N N 122.620 . 1 399 137 41 TYR H H 8.290 . 1 400 137 41 TYR CA C 53.510 . 1 401 137 41 TYR HA H 5.050 . 1 402 137 41 TYR CB C 40.265 . 1 403 137 41 TYR HB2 H 2.454 . 1 404 137 41 TYR HB3 H 3.251 . 1 405 137 41 TYR CD1 C 130.258 . 3 406 137 41 TYR HD1 H 6.900 . 1 407 137 41 TYR CE1 C 116.466 . 1 408 137 41 TYR HE1 H 6.451 . 1 409 137 41 TYR HH H 7.038 . 1 410 137 41 TYR CE2 C 116.466 . 1 411 137 41 TYR HE2 H 6.451 . 1 412 137 41 TYR CD2 C 66.400 . 2 413 137 41 TYR HD2 H 6.900 . 1 414 138 42 SER N N 114.690 . 1 415 138 42 SER H H 8.760 . 1 416 138 42 SER CA C 55.150 . 1 417 138 42 SER HA H 4.690 . 1 418 138 42 SER CB C 63.055 . 1 419 138 42 SER HB2 H 3.660 . 2 420 138 42 SER HB3 H 3.710 . 2 421 139 43 CYS N N 132.620 . 1 422 139 43 CYS H H 9.050 . 1 423 139 43 CYS CA C 54.840 . 1 424 139 43 CYS HA H 4.810 . 1 425 139 43 CYS CB C 29.280 . 1 426 139 43 CYS HB2 H 2.810 . 1 427 139 43 CYS HB3 H 2.810 . 1 428 140 44 PRO CD C 50.338 . 1 429 140 44 PRO HD2 H 4.837 . 2 430 140 44 PRO HD3 H 3.907 . 2 431 140 44 PRO CG C 24.220 . 1 432 140 44 PRO HG2 H 2.186 . 2 433 140 44 PRO HG3 H 1.897 . 2 434 140 44 PRO CB C 30.235 . 1 435 140 44 PRO HB2 H 2.230 . 2 436 140 44 PRO HB3 H 2.132 . 2 437 140 44 PRO CA C 61.794 . 1 438 140 44 PRO HA H 4.646 . 1 439 141 45 ALA N N 132.580 . 1 440 141 45 ALA H H 9.600 . 1 441 141 45 ALA CA C 49.330 . 1 442 141 45 ALA HA H 4.730 . 1 443 141 45 ALA CB C 18.120 . 1 444 141 45 ALA HB H 1.380 . 1 445 142 46 THR N N 114.860 . 1 446 142 46 THR H H 8.670 . 1 447 142 46 THR CA C 58.688 . 1 448 142 46 THR HA H 4.592 . 1 449 142 46 THR CB C 65.896 . 1 450 142 46 THR HB H 4.542 . 1 451 142 46 THR CG2 C 19.646 . 1 452 142 46 THR HG2 H 1.024 . 1 453 143 47 ASN N N 119.070 . 1 454 143 47 ASN H H 9.420 . 1 455 143 47 ASN CA C 53.370 . 1 456 143 47 ASN HA H 4.400 . 1 457 143 47 ASN CB C 35.190 . 1 458 143 47 ASN HB2 H 3.080 . 2 459 143 47 ASN HB3 H 2.990 . 2 460 143 47 ASN ND2 N 113.360 . 1 461 143 47 ASN HD21 H 6.870 . 2 462 143 47 ASN HD22 H 7.520 . 2 463 144 48 GLU N N 119.050 . 1 464 144 48 GLU H H 8.790 . 1 465 144 48 GLU CA C 52.940 . 1 466 144 48 GLU HA H 4.650 . 1 467 144 48 GLU CB C 29.060 . 1 468 144 48 GLU HB2 H 1.640 . 2 469 144 48 GLU HB3 H 2.120 . 2 470 144 48 GLU CG C 34.310 . 1 471 144 48 GLU HG2 H 2.240 . 2 472 144 48 GLU HG3 H 2.050 . 2 473 145 49 CYS N N 126.390 . 1 474 145 49 CYS H H 8.880 . 1 475 145 49 CYS CA C 59.710 . 1 476 145 49 CYS HA H 3.830 . 1 477 145 49 CYS CB C 27.530 . 1 478 145 49 CYS HB2 H 2.530 . 1 479 145 49 CYS HB3 H 2.830 . 1 480 146 50 GLU N N 123.120 . 1 481 146 50 GLU H H 8.320 . 1 482 146 50 GLU CA C 54.600 . 1 483 146 50 GLU HA H 4.020 . 1 484 146 50 GLU CB C 28.620 . 1 485 146 50 GLU HB2 H 1.850 . 1 486 146 50 GLU HB3 H 1.850 . 1 487 146 50 GLU CG C 34.750 . 1 488 146 50 GLU HG2 H 2.050 . 2 489 146 50 GLU HG3 H 2.190 . 2 490 147 51 ILE N N 126.300 . 1 491 147 51 ILE H H 8.520 . 1 492 147 51 ILE CA C 56.700 . 1 493 147 51 ILE HA H 4.001 . 1 494 147 51 ILE CB C 33.234 . 1 495 147 51 ILE HB H 2.095 . 1 496 147 51 ILE CG2 C 15.732 . 1 497 147 51 ILE HG2 H 0.590 . 1 498 147 51 ILE CG1 C 23.236 . 4 499 147 51 ILE HG12 H 1.609 . 2 500 147 51 ILE HG13 H 0.865 . 2 501 147 51 ILE CD1 C 7.189 . 1 502 147 51 ILE HD1 H 0.475 . 1 503 148 52 THR N N 114.730 . 1 504 148 52 THR H H 6.270 . 1 505 148 52 THR CA C 56.751 . 1 506 148 52 THR HA H 5.054 . 1 507 148 52 THR CB C 70.209 . 1 508 148 52 THR HB H 4.536 . 1 509 148 52 THR CG2 C 19.908 . 1 510 148 52 THR HG2 H 1.088 . 1 511 149 53 LYS N N 122.920 . 1 512 149 53 LYS H H 8.700 . 1 513 149 53 LYS CA C 58.921 . 1 514 149 53 LYS HA H 3.842 . 1 515 149 53 LYS CB C 30.485 . 1 516 149 53 LYS HB2 H 1.834 . 2 517 149 53 LYS HB3 H 1.779 . 2 518 149 53 LYS CG C 23.088 . 1 519 149 53 LYS HG2 H 1.313 . 2 520 149 53 LYS HG3 H 1.264 . 2 521 149 53 LYS CD C 27.858 . 1 522 149 53 LYS HD2 H 1.623 . 1 523 149 53 LYS HD3 H 1.623 . 1 524 149 53 LYS CE C 39.936 . 1 525 149 53 LYS HE2 H 2.976 . 1 526 149 53 LYS HE3 H 2.976 . 1 527 150 54 ARG CA C 55.900 . 1 528 150 54 ARG HA H 4.170 . 1 529 150 54 ARG CB C 29.060 . 1 530 150 54 ARG HB2 H 1.790 . 1 531 150 54 ARG HB3 H 1.790 . 1 532 150 54 ARG CG C 26.000 . 1 533 150 54 ARG HG2 H 1.600 . 2 534 150 54 ARG HG3 H 1.680 . 2 535 150 54 ARG CD C 41.530 . 1 536 150 54 ARG HD2 H 3.190 . 1 537 150 54 ARG HD3 H 3.190 . 1 538 151 55 ARG N N 115.980 . 1 539 151 55 ARG H H 7.400 . 1 540 151 55 ARG CA C 53.957 . 1 541 151 55 ARG HA H 4.585 . 1 542 151 55 ARG CB C 29.088 . 1 543 151 55 ARG HB2 H 1.595 . 1 544 151 55 ARG HB3 H 2.198 . 1 545 151 55 ARG CG C 25.463 . 1 546 151 55 ARG HG2 H 1.524 . 2 547 151 55 ARG HG3 H 1.499 . 2 548 151 55 ARG CD C 41.181 . 1 549 151 55 ARG HD2 H 3.128 . 1 550 151 55 ARG HD3 H 3.128 . 1 551 152 56 ARG N N 120.290 . 1 552 152 56 ARG H H 7.920 . 1 553 152 56 ARG CA C 57.336 . 1 554 152 56 ARG HA H 3.998 . 1 555 152 56 ARG CB C 30.291 . 1 556 152 56 ARG HB2 H 2.090 . 2 557 152 56 ARG HB3 H 1.972 . 2 558 152 56 ARG CG C 24.220 . 1 559 152 56 ARG HG2 H 2.186 . 2 560 152 56 ARG HG3 H 1.897 . 2 561 152 56 ARG CD C 49.832 . 1 562 152 56 ARG HD2 H 3.317 . 2 563 152 56 ARG HD3 H 3.033 . 2 564 153 57 LYS N N 115.490 . 1 565 153 57 LYS H H 7.770 . 1 566 153 57 LYS CA C 55.354 . 1 567 153 57 LYS HA H 4.021 . 1 568 153 57 LYS CB C 30.610 . 1 569 153 57 LYS HB2 H 1.810 . 2 570 153 57 LYS HB3 H 1.652 . 2 571 153 57 LYS CG C 22.984 . 1 572 153 57 LYS HG2 H 1.360 . 2 573 153 57 LYS HG3 H 1.189 . 2 574 153 57 LYS CD C 27.550 . 1 575 153 57 LYS HD2 H 1.764 . 2 576 153 57 LYS HD3 H 1.553 . 2 577 153 57 LYS CE C 39.398 . 1 578 153 57 LYS HE2 H 3.015 . 1 579 153 57 LYS HE3 H 3.015 . 1 580 154 58 SER N N 112.760 . 1 581 154 58 SER H H 7.810 . 1 582 154 58 SER CA C 59.260 . 1 583 154 58 SER HA H 4.080 . 1 584 154 58 SER CB C 61.734 . 1 585 154 58 SER HB2 H 3.920 . 1 586 154 58 SER HB3 H 3.920 . 1 587 155 59 CYS N N 121.080 . 1 588 155 59 CYS H H 6.820 . 1 589 155 59 CYS CA C 58.440 . 1 590 155 59 CYS HA H 4.460 . 1 591 155 59 CYS CB C 29.720 . 1 592 155 59 CYS HB2 H 2.870 . 2 593 155 59 CYS HB3 H 2.580 . 2 594 156 60 GLN N N 129.510 . 1 595 156 60 GLN H H 8.420 . 1 596 156 60 GLN CA C 57.520 . 1 597 156 60 GLN HA H 3.530 . 1 598 156 60 GLN CB C 26.000 . 1 599 156 60 GLN HB2 H 1.510 . 1 600 156 60 GLN HB3 H 0.280 . 1 601 156 60 GLN CG C 32.780 . 1 602 156 60 GLN HG2 H 2.300 . 1 603 156 60 GLN HG3 H 2.300 . 1 604 156 60 GLN NE2 N 113.330 . 1 605 156 60 GLN HE21 H 6.870 . 2 606 156 60 GLN HE22 H 7.910 . 2 607 157 61 ALA N N 121.410 . 1 608 157 61 ALA H H 8.350 . 1 609 157 61 ALA CA C 54.000 . 1 610 157 61 ALA HA H 4.180 . 1 611 157 61 ALA CB C 18.120 . 1 612 157 61 ALA HB H 1.350 . 1 613 158 62 CYS N N 121.460 . 1 614 158 62 CYS H H 10.070 . 1 615 158 62 CYS CA C 63.120 . 1 616 158 62 CYS HA H 4.090 . 1 617 158 62 CYS CB C 28.400 . 1 618 158 62 CYS HB2 H 2.620 . 1 619 158 62 CYS HB3 H 2.960 . 1 620 159 63 ARG N N 122.660 . 1 621 159 63 ARG H H 7.930 . 1 622 159 63 ARG CA C 58.350 . 1 623 159 63 ARG HA H 3.750 . 1 624 159 63 ARG CB C 27.938 . 1 625 159 63 ARG HB2 H 1.655 . 2 626 160 64 PHE N N 118.610 . 1 627 160 64 PHE H H 8.760 . 1 628 160 64 PHE CA C 59.570 . 1 629 160 64 PHE HA H 4.688 . 1 630 160 64 PHE CB C 37.340 . 1 631 160 64 PHE HB2 H 3.737 . 2 632 160 64 PHE HB3 H 3.519 . 2 633 160 64 PHE CD1 C 128.974 . 2 634 160 64 PHE HD1 H 7.396 . 1 635 160 64 PHE CE1 C 130.027 . 2 636 160 64 PHE HE1 H 7.164 . 1 637 160 64 PHE CZ C 130.700 . 1 638 160 64 PHE HZ H 7.040 . 1 639 160 64 PHE CE2 C 65.700 . 2 640 160 64 PHE HE2 H 7.164 . 1 641 160 64 PHE CD2 C 64.740 . 2 642 160 64 PHE HD2 H 7.396 . 1 643 161 65 MET N N 116.330 . 1 644 161 65 MET H H 8.770 . 1 645 161 65 MET CA C 56.170 . 1 646 161 65 MET HA H 4.150 . 1 647 161 65 MET CB C 30.590 . 1 648 161 65 MET HB2 H 2.110 . 2 649 161 65 MET HB3 H 2.260 . 2 650 161 65 MET CG C 30.590 . 1 651 161 65 MET HG2 H 2.810 . 1 652 161 65 MET HG3 H 2.810 . 1 653 161 65 MET CE C 15.710 . 1 654 161 65 MET HE H 2.200 . 1 655 162 66 LYS N N 120.780 . 1 656 162 66 LYS H H 8.270 . 1 657 162 66 LYS CA C 57.466 . 1 658 162 66 LYS HA H 4.098 . 1 659 162 66 LYS CB C 30.291 . 1 660 162 66 LYS HB2 H 1.972 . 1 661 162 66 LYS HB3 H 1.972 . 1 662 162 66 LYS CG C 24.362 . 1 663 162 66 LYS HG2 H 1.529 . 2 664 162 66 LYS HG3 H 1.410 . 2 665 162 66 LYS CD C 27.808 . 1 666 162 66 LYS HD2 H 1.852 . 2 667 162 66 LYS HD3 H 1.810 . 2 668 162 66 LYS CE C 40.599 . 1 669 162 66 LYS HE2 H 3.179 . 2 670 162 66 LYS HE3 H 3.118 . 2 671 163 67 ALA N N 121.100 . 1 672 163 67 ALA H H 8.130 . 1 673 163 67 ALA CA C 53.710 . 1 674 163 67 ALA HA H 3.960 . 1 675 163 67 ALA CB C 16.150 . 1 676 163 67 ALA HB H 1.780 . 1 677 164 68 LEU N N 115.080 . 1 678 164 68 LEU H H 7.930 . 1 679 164 68 LEU CA C 55.360 . 1 680 164 68 LEU HA H 4.230 . 1 681 164 68 LEU CB C 39.780 . 1 682 164 68 LEU HB2 H 1.870 . 1 683 164 68 LEU HB3 H 1.870 . 1 684 164 68 LEU CG C 24.470 . 1 685 164 68 LEU HG H 1.380 . 1 686 164 68 LEU CD1 C 20.960 . 2 687 164 68 LEU HD1 H 0.920 . 4 688 164 68 LEU CD2 C 24.470 . 2 689 164 68 LEU HD2 H 0.670 . 4 690 165 69 LYS N N 122.720 . 1 691 165 69 LYS H H 8.480 . 1 692 165 69 LYS CA C 57.641 . 1 693 165 69 LYS HA H 4.002 . 1 694 165 69 LYS CB C 30.652 . 1 695 165 69 LYS HB2 H 2.078 . 2 696 165 69 LYS HB3 H 2.027 . 2 697 165 69 LYS CG C 23.183 . 1 698 165 69 LYS HG2 H 1.574 . 2 699 165 69 LYS HG3 H 1.442 . 2 700 165 69 LYS CD C 27.811 . 1 701 165 69 LYS HD2 H 1.774 . 1 702 165 69 LYS HD3 H 1.774 . 1 703 165 69 LYS CE C 39.943 . 1 704 165 69 LYS HE2 H 2.977 . 1 705 165 69 LYS HE3 H 2.977 . 1 706 166 70 VAL N N 110.240 . 1 707 166 70 VAL H H 8.400 . 1 708 166 70 VAL CA C 60.204 . 1 709 166 70 VAL HA H 4.309 . 1 710 166 70 VAL CB C 29.384 . 1 711 166 70 VAL HB H 2.463 . 1 712 166 70 VAL CG1 C 17.234 . 1 713 166 70 VAL HG1 H 1.004 . 2 714 166 70 VAL CG2 C 18.500 . 2 715 166 70 VAL HG2 H 1.021 . 2 716 167 71 GLY N N 105.080 . 1 717 167 71 GLY H H 7.280 . 1 718 167 71 GLY CA C 43.180 . 1 719 167 71 GLY HA2 H 3.556 . 2 720 167 71 GLY HA3 H 4.330 . 2 721 168 72 MET N N 120.610 . 1 722 168 72 MET H H 8.150 . 1 723 168 72 MET CA C 56.940 . 1 724 168 72 MET HA H 4.195 . 1 725 168 72 MET CB C 30.810 . 1 726 168 72 MET HB2 H 0.690 . 1 727 168 72 MET HB3 H 1.040 . 1 728 168 72 MET CG C 33.660 . 1 729 168 72 MET HG2 H 1.769 . 2 730 168 72 MET HG3 H 2.297 . 2 731 168 72 MET CE C 16.150 . 1 732 168 72 MET HE H 1.930 . 1 733 169 73 LEU N N 124.760 . 1 734 169 73 LEU H H 9.030 . 1 735 169 73 LEU CA C 52.120 . 1 736 169 73 LEU HA H 4.600 . 1 737 169 73 LEU CB C 40.880 . 1 738 169 73 LEU HB2 H 1.692 . 2 739 169 73 LEU HB3 H 1.356 . 2 740 169 73 LEU CG C 23.810 . 1 741 169 73 LEU HG H 2.110 . 1 742 169 73 LEU CD1 C 24.250 . 2 743 169 73 LEU HD1 H 0.670 . 4 744 169 73 LEU CD2 C 21.620 . 2 745 169 73 LEU HD2 H 0.800 . 4 746 170 74 LYS N N 126.550 . 1 747 170 74 LYS H H 9.060 . 1 748 170 74 LYS CA C 57.725 . 1 749 170 74 LYS HA H 4.043 . 1 750 170 74 LYS CB C 30.211 . 1 751 170 74 LYS HB2 H 1.841 . 1 752 170 74 LYS HB3 H 1.841 . 1 753 170 74 LYS CG C 23.385 . 1 754 170 74 LYS HG2 H 1.393 . 2 755 170 74 LYS HG3 H 1.181 . 2 756 170 74 LYS CD C 26.721 . 1 757 170 74 LYS HD2 H 1.700 . 1 758 170 74 LYS HD3 H 1.700 . 1 759 170 74 LYS CE C 39.727 . 1 760 170 74 LYS HE2 H 3.024 . 1 761 170 74 LYS HE3 H 3.024 . 1 762 171 75 GLU N N 116.470 . 1 763 171 75 GLU H H 9.570 . 1 764 171 75 GLU CA C 56.380 . 1 765 171 75 GLU HA H 4.230 . 1 766 171 75 GLU CB C 26.870 . 1 767 171 75 GLU HB2 H 2.140 . 1 768 171 75 GLU HB3 H 2.140 . 1 769 171 75 GLU CG C 35.410 . 1 770 171 75 GLU HG2 H 2.386 . 1 771 171 75 GLU HG3 H 2.386 . 1 772 172 76 GLY N N 107.740 . 1 773 172 76 GLY H H 8.250 . 1 774 172 76 GLY CA C 44.190 . 1 775 172 76 GLY HA2 H 3.770 . 2 776 172 76 GLY HA3 H 3.900 . 2 777 173 77 VAL N N 119.440 . 1 778 173 77 VAL H H 7.120 . 1 779 173 77 VAL CA C 59.421 . 1 780 173 77 VAL HA H 4.495 . 1 781 173 77 VAL CB C 29.350 . 1 782 173 77 VAL HB H 1.950 . 1 783 173 77 VAL CG1 C 19.808 . 1 784 173 77 VAL HG1 H 0.820 . 2 785 173 77 VAL CG2 C 20.050 . 2 786 173 77 VAL HG2 H 0.506 . 2 787 174 78 ARG N N 130.000 . 1 788 174 78 ARG H H 10.220 . 1 789 174 78 ARG CA C 54.150 . 1 790 174 78 ARG HA H 4.240 . 1 791 174 78 ARG HB2 H 1.760 . 1 792 174 78 ARG HB3 H 1.760 . 1 793 175 79 LEU N N 128.370 . 1 794 175 79 LEU H H 8.930 . 1 795 175 79 LEU CA C 55.260 . 1 796 175 79 LEU HA H 4.150 . 1 797 175 79 LEU CB C 39.350 . 1 798 175 79 LEU HB2 H 1.730 . 2 799 175 79 LEU HB3 H 1.600 . 2 800 175 79 LEU CG C 25.560 . 1 801 175 79 LEU HG H 1.720 . 1 802 175 79 LEU CD1 C 23.150 . 2 803 175 79 LEU HD1 H 0.800 . 2 804 175 79 LEU CD2 C 21.180 . 2 805 175 79 LEU HD2 H 0.919 . 2 806 176 80 ASP N N 115.150 . 1 807 176 80 ASP H H 8.120 . 1 808 176 80 ASP CA C 51.290 . 1 809 176 80 ASP HA H 4.470 . 1 810 176 80 ASP CB C 38.250 . 1 811 176 80 ASP HB2 H 2.590 . 2 812 176 80 ASP HB3 H 2.820 . 2 813 177 81 ARG N N 113.440 . 1 814 177 81 ARG H H 7.870 . 1 815 177 81 ARG CA C 55.540 . 1 816 177 81 ARG HA H 3.540 . 1 817 177 81 ARG CB C 25.020 . 1 818 177 81 ARG HB2 H 2.164 . 2 819 177 81 ARG HB3 H 1.851 . 2 820 177 81 ARG HG2 H 1.489 . 2 821 177 81 ARG HG3 H 1.575 . 2 822 177 81 ARG CD C 41.659 . 1 823 177 81 ARG HD2 H 3.162 . 1 824 177 81 ARG HD3 H 3.162 . 1 825 178 82 VAL N N 119.520 . 1 826 178 82 VAL H H 6.920 . 1 827 178 82 VAL CA C 60.787 . 1 828 178 82 VAL HA H 3.982 . 1 829 178 82 VAL CB C 30.748 . 1 830 178 82 VAL HB H 1.866 . 1 831 178 82 VAL CG1 C 19.579 . 1 832 178 82 VAL HG1 H 0.927 . 2 833 178 82 VAL CG2 C 19.939 . 2 834 178 82 VAL HG2 H 0.864 . 2 835 179 83 ARG N N 126.340 . 1 836 179 83 ARG H H 8.510 . 1 837 179 83 ARG CA C 53.657 . 1 838 179 83 ARG HA H 4.490 . 1 839 179 83 ARG CB C 31.655 . 1 840 179 83 ARG HB2 H 1.869 . 2 841 179 83 ARG HB3 H 1.807 . 2 842 179 83 ARG CG C 25.272 . 1 843 179 83 ARG HG2 H 1.807 . 2 844 179 83 ARG HG3 H 1.755 . 2 845 179 83 ARG CD C 42.057 . 1 846 179 83 ARG HD2 H 3.346 . 2 847 179 83 ARG HD3 H 3.242 . 2 848 180 84 GLY N N 104.400 . 1 849 180 84 GLY H H 8.400 . 1 850 180 84 GLY CA C 44.230 . 1 851 180 84 GLY HA2 H 3.380 . 2 852 180 84 GLY HA3 H 3.920 . 2 853 181 85 GLY N N 109.370 . 1 854 181 85 GLY H H 8.630 . 1 855 181 85 GLY CA C 43.600 . 1 856 181 85 GLY HA2 H 3.100 . 2 857 181 85 GLY HA3 H 3.930 . 2 858 182 86 ARG N N 122.400 . 1 859 182 86 ARG H H 8.130 . 1 860 182 86 ARG CA C 52.280 . 1 861 182 86 ARG HA H 4.518 . 1 862 182 86 ARG CB C 29.490 . 1 863 182 86 ARG HB2 H 1.762 . 1 864 182 86 ARG HB3 H 1.762 . 1 865 182 86 ARG CG C 24.349 . 1 866 182 86 ARG HG2 H 1.707 . 2 867 182 86 ARG HG3 H 1.526 . 2 868 182 86 ARG CD C 40.162 . 1 869 182 86 ARG HD2 H 3.329 . 2 870 182 86 ARG HD3 H 3.222 . 2 871 183 87 GLN N N 126.020 . 1 872 183 87 GLN H H 9.020 . 1 873 183 87 GLN CA C 53.440 . 1 874 183 87 GLN HA H 4.440 . 1 875 183 87 GLN CB C 28.190 . 1 876 183 87 GLN HB2 H 1.950 . 1 877 183 87 GLN HB3 H 1.950 . 1 878 183 87 GLN CG C 30.810 . 1 879 183 87 GLN HG2 H 2.090 . 2 880 183 87 GLN HG3 H 2.500 . 2 881 183 87 GLN NE2 N 112.850 . 1 882 183 87 GLN HE21 H 7.130 . 2 883 183 87 GLN HE22 H 7.340 . 2 884 184 88 LYS N N 125.030 . 1 885 184 88 LYS H H 8.510 . 1 886 184 88 LYS CA C 53.671 . 1 887 184 88 LYS HA H 4.360 . 1 888 184 88 LYS CB C 31.477 . 1 889 184 88 LYS HB2 H 1.737 . 2 890 184 88 LYS HB3 H 1.646 . 2 891 184 88 LYS CG C 22.827 . 1 892 184 88 LYS HG2 H 1.413 . 2 893 184 88 LYS HG3 H 1.330 . 2 894 184 88 LYS CD C 26.526 . 1 895 184 88 LYS HD2 H 1.336 . 1 896 184 88 LYS HD3 H 1.336 . 1 897 184 88 LYS CE C 39.808 . 1 898 184 88 LYS HE2 H 2.960 . 1 899 184 88 LYS HE3 H 2.960 . 1 900 185 89 TYR N N 119.770 . 1 901 185 89 TYR H H 8.050 . 1 902 185 89 TYR CA C 55.080 . 1 903 185 89 TYR HA H 4.630 . 1 904 185 89 TYR CB C 37.678 . 1 905 185 89 TYR HB2 H 2.993 . 2 906 185 89 TYR HB3 H 2.734 . 2 907 185 89 TYR CD1 C 131.420 . 2 908 185 89 TYR HD1 H 7.014 . 1 909 185 89 TYR CE1 C 115.601 . 2 910 185 89 TYR HE1 H 6.693 . 1 911 185 89 TYR CE2 C 51.500 . 2 912 185 89 TYR HE2 H 6.693 . 1 913 185 89 TYR CD2 C 67.200 . 2 914 185 89 TYR HD2 H 7.014 . 1 915 186 90 LYS N N 122.560 . 1 916 186 90 LYS H H 8.560 . 1 917 186 90 LYS CA C 54.135 . 1 918 186 90 LYS HA H 4.286 . 1 919 186 90 LYS CB C 31.035 . 1 920 186 90 LYS HB2 H 1.802 . 2 921 186 90 LYS HB3 H 1.725 . 2 922 186 90 LYS CG C 23.101 . 1 923 186 90 LYS HG2 H 1.490 . 2 924 186 90 LYS HG3 H 1.403 . 2 925 186 90 LYS CD C 26.973 . 1 926 186 90 LYS HD2 H 1.663 . 2 927 186 90 LYS HD3 H 1.408 . 2 928 186 90 LYS CE C 39.789 . 1 929 186 90 LYS HE2 H 2.807 . 1 930 186 90 LYS HE3 H 2.807 . 1 931 187 91 ARG N N 122.180 . 1 932 187 91 ARG H H 8.340 . 1 933 187 91 ARG CA C 54.043 . 1 934 187 91 ARG HA H 4.285 . 1 935 187 91 ARG CB C 28.908 . 1 936 187 91 ARG HB2 H 1.834 . 2 937 187 91 ARG HB3 H 1.751 . 2 938 187 91 ARG CG C 25.434 . 1 939 187 91 ARG HG2 H 1.627 . 2 940 187 91 ARG HG3 H 1.568 . 2 941 187 91 ARG CD C 41.318 . 1 942 187 91 ARG HD2 H 3.077 . 1 943 187 91 ARG HD3 H 3.077 . 1 944 188 92 ARG N N 123.310 . 1 945 188 92 ARG H H 8.440 . 1 946 188 92 ARG CA C 54.220 . 1 947 188 92 ARG HA H 4.300 . 1 948 188 92 ARG HB2 H 1.740 . 2 949 188 92 ARG HB3 H 1.810 . 2 950 188 92 ARG HG2 H 1.580 . 1 951 188 92 ARG HG3 H 1.580 . 1 952 189 93 LEU N N 123.850 . 1 953 189 93 LEU H H 8.380 . 1 954 189 93 LEU CA C 53.270 . 1 955 189 93 LEU HA H 4.370 . 1 956 189 93 LEU CB C 40.880 . 1 957 189 93 LEU HB2 H 1.610 . 1 958 189 93 LEU HB3 H 1.610 . 1 959 189 93 LEU CG C 25.340 . 1 960 189 93 LEU HG H 1.610 . 1 961 189 93 LEU CD1 C 23.370 . 2 962 189 93 LEU HD1 H 0.880 . 4 963 189 93 LEU CD2 C 21.620 . 2 964 189 93 LEU HD2 H 0.830 . 4 965 190 94 ASP N N 120.660 . 1 966 190 94 ASP H H 8.350 . 1 967 190 94 ASP CA C 52.660 . 1 968 190 94 ASP HA H 4.610 . 1 969 190 94 ASP CB C 39.350 . 1 970 190 94 ASP HB2 H 2.660 . 1 971 190 94 ASP HB3 H 2.660 . 1 972 191 95 SER N N 114.450 . 1 973 191 95 SER H H 8.040 . 1 974 191 95 SER CA C 56.570 . 1 975 191 95 SER HA H 4.380 . 1 976 191 95 SER CB C 61.734 . 1 977 191 95 SER HB2 H 3.830 . 2 978 191 95 SER HB3 H 3.910 . 2 979 192 96 GLU N N 121.930 . 1 980 192 96 GLU H H 8.330 . 1 981 192 96 GLU CA C 54.890 . 1 982 192 96 GLU HA H 4.275 . 1 983 192 96 GLU CB C 28.190 . 1 984 192 96 GLU HB2 H 1.950 . 2 985 192 96 GLU HB3 H 2.080 . 2 986 192 96 GLU CG C 34.750 . 1 987 192 96 GLU HG2 H 2.240 . 1 988 192 96 GLU HG3 H 2.240 . 1 989 193 97 ASN N N 119.180 . 1 990 193 97 ASN H H 8.270 . 1 991 193 97 ASN CA C 51.370 . 1 992 193 97 ASN HA H 4.770 . 1 993 193 97 ASN CB C 37.600 . 1 994 193 97 ASN HB2 H 2.680 . 2 995 193 97 ASN HB3 H 2.820 . 2 996 193 97 ASN ND2 N 112.850 . 1 997 193 97 ASN HD21 H 6.840 . 2 998 193 97 ASN HD22 H 7.570 . 2 stop_ save_ save_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DNA strand 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 . 1 DG H4' H 4.210 . 1 2 . 1 DG H1' H 5.990 . 1 3 . 1 DG H8 H 7.940 . 1 4 . 1 DG H3' H 4.810 . 1 5 . 1 DG H2' H 2.610 . 2 6 . 1 DG H2'' H 2.760 . 2 7 . 2 DC H4' H 4.230 . 1 8 . 2 DC H1' H 6.060 . 1 9 . 2 DC H6 H 7.510 . 2 10 . 2 DC H5 H 5.380 . 2 11 . 2 DC H3' H 4.790 . 1 12 . 2 DC H2' H 2.120 . 2 13 . 2 DC H2'' H 2.520 . 2 14 . 3 DT H1' H 6.010 . 1 15 . 3 DT H6 H 7.310 . 2 16 . 3 DT H71 H 1.540 . 2 17 . 3 DT H72 H 1.540 . 2 18 . 3 DT H73 H 1.540 . 2 19 . 3 DT H3 H 13.580 . 2 20 . 3 DT H3' H 4.820 . 1 21 . 3 DT H2' H 1.980 . 2 22 . 3 DT H2'' H 2.320 . 2 23 . 4 DC H6 H 7.540 . 2 24 . 4 DC H5 H 5.800 . 2 25 . 4 DC H41 H 6.940 . 4 26 . 4 DC H42 H 8.670 . 4 27 . 4 DC H3' H 4.850 . 1 28 . 4 DC H2' H 2.220 . 2 29 . 4 DC H2'' H 2.250 . 2 30 . 5 DA H1' H 5.750 . 1 31 . 5 DA H8 H 8.690 . 2 32 . 5 DA H2 H 6.950 . 2 33 . 5 DA H3' H 5.270 . 1 34 . 5 DA H2' H 3.160 . 2 35 . 5 DA H2'' H 3.160 . 2 36 . 6 DA H4' H 4.260 . 1 37 . 6 DA H1' H 6.270 . 1 38 . 6 DA H8 H 8.140 . 2 39 . 6 DA H2 H 7.390 . 2 40 . 6 DA H3' H 4.950 . 1 41 . 6 DA H2' H 2.650 . 2 42 . 6 DA H2'' H 2.650 . 2 43 . 7 DG H5' H 3.906 . 2 44 . 7 DG H5'' H 4.002 . 2 45 . 7 DG H4' H 4.260 . 1 46 . 7 DG H1' H 5.850 . 1 47 . 7 DG H8 H 7.910 . 2 48 . 7 DG H1 H 12.730 . 2 49 . 7 DG H3' H 4.870 . 1 50 . 7 DG H2' H 2.370 . 2 51 . 7 DG H2'' H 2.670 . 2 52 . 8 DG H1' H 5.950 . 1 53 . 8 DG H8 H 7.480 . 2 54 . 8 DG H1 H 12.650 . 2 55 . 8 DG H3' H 4.880 . 1 56 . 8 DG H2' H 2.440 . 2 57 . 8 DG H2'' H 2.790 . 2 58 . 9 DT H4' H 4.130 . 1 59 . 9 DT H1' H 6.040 . 1 60 . 9 DT H6 H 7.100 . 2 61 . 9 DT H71 H 1.020 . 2 62 . 9 DT H72 H 1.020 . 2 63 . 9 DT H73 H 1.020 . 2 64 . 9 DT H3 H 13.850 . 2 65 . 9 DT H3' H 4.840 . 1 66 . 9 DT H2' H 1.900 . 2 67 . 9 DT H2'' H 2.280 . 2 68 . 10 DC H6 H 7.660 . 2 69 . 10 DC H5 H 5.750 . 2 70 . 10 DC H41 H 6.860 . 4 71 . 10 DC H42 H 8.410 . 4 72 . 10 DC H3' H 4.820 . 1 73 . 10 DC H2' H 2.300 . 2 74 . 10 DC H2'' H 2.340 . 2 75 . 11 DA H1' H 6.330 . 1 76 . 11 DA H8 H 8.340 . 2 77 . 11 DA H2 H 7.860 . 2 78 . 11 DA H3' H 5.050 . 1 79 . 11 DA H2' H 2.840 . 2 80 . 11 DA H2'' H 2.950 . 2 81 . 12 DC H1' H 5.660 . 1 82 . 12 DC H6 H 7.120 . 2 83 . 12 DC H5 H 5.310 . 2 84 . 12 DC H41 H 6.660 . 4 85 . 12 DC H42 H 8.320 . 4 86 . 12 DC H3' H 4.750 . 1 87 . 12 DC H2' H 1.670 . 2 88 . 12 DC H2'' H 2.200 . 2 89 . 13 DG H1' H 6.090 . 1 90 . 13 DG H8 H 7.860 . 1 91 . 13 DG H2' H 2.580 . 2 92 . 13 DG H2'' H 2.320 . 2 stop_ save_ save_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DNA strand 2' _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 14 1 DC H4' H 4.040 . 1 2 14 1 DC H1' H 5.690 . 1 3 14 1 DC H6 H 7.670 . 1 4 14 1 DC H5 H 5.920 . 1 5 14 1 DC H3' H 4.690 . 1 6 14 1 DC H2' H 2.010 . 2 7 14 1 DC H2'' H 2.430 . 2 8 15 2 DG H1' H 6.130 . 1 9 15 2 DG H8 H 8.010 . 2 10 15 2 DG H1 H 12.890 . 2 11 15 2 DG H21 H 6.840 . 9 12 15 2 DG H3' H 5.050 . 1 13 15 2 DG H2' H 2.760 . 2 14 15 2 DG H2'' H 2.790 . 2 15 16 3 DT H4' H 4.030 . 1 16 16 3 DT H1' H 5.880 . 1 17 16 3 DT H6 H 6.560 . 2 18 16 3 DT H71 H 1.130 . 2 19 16 3 DT H72 H 1.130 . 2 20 16 3 DT H73 H 1.130 . 2 21 16 3 DT H3 H 14.240 . 2 22 16 3 DT H3' H 4.760 . 1 23 16 3 DT H2' H 1.490 . 2 24 16 3 DT H2'' H 2.330 . 2 25 17 4 DG H4' H 4.230 . 1 26 17 4 DG H8 H 8.250 . 2 27 17 4 DG H1 H 12.990 . 2 28 17 4 DG H3' H 4.840 . 1 29 17 4 DG H2' H 2.430 . 2 30 18 5 DA H1' H 6.440 . 1 31 18 5 DA H8 H 8.120 . 2 32 18 5 DA H2 H 7.960 . 2 33 18 5 DA H3' H 5.090 . 1 34 18 5 DA H2' H 2.840 . 2 35 18 5 DA H2'' H 2.950 . 2 36 19 6 DC H4' H 4.200 . 1 37 19 6 DC H1' H 5.790 . 1 38 19 6 DC H6 H 7.250 . 2 39 19 6 DC H5 H 5.050 . 2 40 19 6 DC H41 H 7.400 . 4 41 19 6 DC H42 H 8.130 . 4 42 19 6 DC H3' H 4.770 . 1 43 19 6 DC H2' H 2.110 . 2 44 19 6 DC H2'' H 2.400 . 2 45 20 7 DC H1' H 5.770 . 1 46 20 7 DC H6 H 7.400 . 2 47 20 7 DC H5 H 5.330 . 2 48 20 7 DC H41 H 6.800 . 4 49 20 7 DC H42 H 7.910 . 4 50 20 7 DC H3' H 4.830 . 1 51 20 7 DC H2' H 2.050 . 2 52 20 7 DC H2'' H 2.460 . 2 53 21 8 DT H1' H 6.060 . 1 54 21 8 DT H6 H 7.490 . 2 55 21 8 DT H71 H 1.500 . 2 56 21 8 DT H72 H 1.500 . 2 57 21 8 DT H73 H 1.500 . 2 58 21 8 DT H3 H 13.690 . 2 59 21 8 DT H3' H 4.860 . 1 60 21 8 DT H2' H 2.230 . 2 61 21 8 DT H2'' H 2.540 . 2 62 22 9 DT H4' H 3.720 . 1 63 22 9 DT H1' H 5.560 . 1 64 22 9 DT H6 H 7.090 . 2 65 22 9 DT H71 H 1.660 . 2 66 22 9 DT H72 H 1.660 . 2 67 22 9 DT H73 H 1.660 . 2 68 22 9 DT H3 H 13.470 . 2 69 22 9 DT H3' H 4.760 . 1 70 22 9 DT H2' H 1.650 . 2 71 22 9 DT H2'' H 1.870 . 2 72 23 10 DG H8 H 7.940 . 2 73 23 10 DG H1 H 12.540 . 2 74 23 10 DG H3' H 4.870 . 1 75 23 10 DG H2' H 2.630 . 2 76 24 11 DA H1' H 6.050 . 1 77 24 11 DA H8 H 8.210 . 2 78 24 11 DA H2 H 7.700 . 2 79 24 11 DA H3' H 5.070 . 1 80 24 11 DA H2' H 2.790 . 2 81 24 11 DA H2'' H 2.920 . 2 82 25 12 DG H4' H 4.200 . 1 83 25 12 DG H1' H 5.740 . 1 84 25 12 DG H8 H 7.690 . 2 85 25 12 DG H3' H 4.910 . 1 86 25 12 DG H2' H 2.470 . 2 87 25 12 DG H2'' H 2.600 . 2 88 26 13 DC H4' H 4.000 . 1 89 26 13 DC H1' H 6.100 . 1 90 26 13 DC H6 H 7.370 . 1 91 26 13 DC H5 H 5.420 . 1 92 26 13 DC H3' H 4.420 . 1 93 26 13 DC H2' H 2.070 . 2 94 26 13 DC H2'' H 2.160 . 2 stop_ save_