data_6895 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the RNA Binding Domain of Human Fox-1 in Complex with UGCAUGU ; _BMRB_accession_number 6895 _BMRB_flat_file_name bmr6895.str _Entry_type original _Submission_date 2005-11-10 _Accession_date 2005-11-29 _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 Allain F. H.-T. . 2 Auweter S. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 486 "13C chemical shifts" 234 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-23 original author . stop_ _Original_release_date 2006-02-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular basis of RNA recognition by the human alternative splicing factor Fox-1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16362037 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Auweter S. D. . 2 Fasan R. . . 3 Reymond L. . . 4 Underwood J. G. . 5 Black D. L. . 6 Pitsch S. . . 7 Allain F. H.-T. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 25 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 173 _Year 2006 _Details . loop_ _Keyword 'PROTEIN-RNA COMPLEX' stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'PROTEIN/RNA Complex' _Abbreviation_common 'PROTEIN/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ataxin-2-binding protein 1' $fox-1 UGCAUGU $d1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Ataxin-2-binding protein 1' 2 UGCAUGU stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_fox-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ataxin-2-binding protein 1' _Abbreviation_common 'Ataxin-2-binding protein 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MNTENKSQPKRLHVSNIPFR FRDPDLRQMFGQFGKILDVE IIFNERGSKGFGFVTFENSA DADRAREKLHGTVVEGRKIE VNNATARVM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -21 MET 2 -20 GLY 3 -19 SER 4 -18 SER 5 -17 HIS 6 -16 HIS 7 -15 HIS 8 -14 HIS 9 -13 HIS 10 -12 HIS 11 -11 SER 12 -10 SER 13 -9 GLY 14 -8 LEU 15 -7 VAL 16 -6 PRO 17 -5 ARG 18 -4 GLY 19 -3 SER 20 -2 HIS 21 -1 MET 22 1 ASN 23 2 THR 24 3 GLU 25 4 ASN 26 5 LYS 27 6 SER 28 7 GLN 29 8 PRO 30 9 LYS 31 10 ARG 32 11 LEU 33 12 HIS 34 13 VAL 35 14 SER 36 15 ASN 37 16 ILE 38 17 PRO 39 18 PHE 40 19 ARG 41 20 PHE 42 21 ARG 43 22 ASP 44 23 PRO 45 24 ASP 46 25 LEU 47 26 ARG 48 27 GLN 49 28 MET 50 29 PHE 51 30 GLY 52 31 GLN 53 32 PHE 54 33 GLY 55 34 LYS 56 35 ILE 57 36 LEU 58 37 ASP 59 38 VAL 60 39 GLU 61 40 ILE 62 41 ILE 63 42 PHE 64 43 ASN 65 44 GLU 66 45 ARG 67 46 GLY 68 47 SER 69 48 LYS 70 49 GLY 71 50 PHE 72 51 GLY 73 52 PHE 74 53 VAL 75 54 THR 76 55 PHE 77 56 GLU 78 57 ASN 79 58 SER 80 59 ALA 81 60 ASP 82 61 ALA 83 62 ASP 84 63 ARG 85 64 ALA 86 65 ARG 87 66 GLU 88 67 LYS 89 68 LEU 90 69 HIS 91 70 GLY 92 71 THR 93 72 VAL 94 73 VAL 95 74 GLU 96 75 GLY 97 76 ARG 98 77 LYS 99 78 ILE 100 79 GLU 101 80 VAL 102 81 ASN 103 82 ASN 104 83 ALA 105 84 THR 106 85 ALA 107 86 ARG 108 87 VAL 109 88 MET 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 PDB 2CQ3 "Solution Structure Of Rna Binding Domain In Rna Binding Motif Protein 9" 74.31 103 100.00 100.00 1.11e-50 PDB 2ERR "Nmr Structure Of The Rna Binding Domain Of Human Fox-1 In Complex With Ugcaugu" 100.00 109 100.00 100.00 1.39e-72 DBJ BAA91472 "unnamed protein product [Homo sapiens]" 80.73 397 100.00 100.00 1.16e-53 DBJ BAA95079 "RNA-binding protein [Mus musculus]" 80.73 396 98.86 100.00 7.66e-53 DBJ BAB46877 "hypothetical protein [Macaca fascicularis]" 80.73 376 100.00 100.00 3.73e-54 DBJ BAD92063 "ataxin 2-binding protein 1 isoform 4 variant [Homo sapiens]" 80.73 303 100.00 100.00 2.66e-56 DBJ BAE22304 "unnamed protein product [Mus musculus]" 80.73 378 98.86 100.00 1.61e-52 EMBL CAD28499 "hypothetical protein [Homo sapiens]" 80.73 262 100.00 100.00 6.08e-57 EMBL CAH89770 "hypothetical protein [Pongo abelii]" 80.73 374 100.00 100.00 2.76e-54 EMBL CAH91712 "hypothetical protein [Pongo abelii]" 80.73 466 98.86 98.86 4.27e-53 EMBL CAI29625 "hypothetical protein [Pongo abelii]" 80.73 382 100.00 100.00 2.09e-53 GB AAF78291 "ataxin 2-binding protein [Homo sapiens]" 80.73 377 100.00 100.00 7.08e-54 GB AAH59002 "Ataxin 2 binding protein 1 [Mus musculus]" 80.73 396 98.86 100.00 6.89e-53 GB AAI13692 "Ataxin 2-binding protein 1 [Homo sapiens]" 80.73 395 100.00 100.00 9.17e-55 GB AAI43817 "A2BP1 protein [Homo sapiens]" 80.73 370 100.00 100.00 6.50e-54 GB AAL71904 "hexaribonucleotide binding protein 1 isoform gamma [Homo sapiens]" 80.73 418 100.00 100.00 4.66e-54 REF NP_001100444 "RNA binding protein fox-1 homolog 1 [Rattus norvegicus]" 80.73 416 100.00 100.00 8.26e-54 REF NP_001125995 "RNA binding protein fox-1 homolog 1 [Pongo abelii]" 80.73 466 98.86 98.86 4.27e-53 REF NP_001135805 "RNA binding protein fox-1 homolog 1 isoform 5 [Homo sapiens]" 80.73 370 100.00 100.00 1.59e-53 REF NP_001135806 "RNA binding protein fox-1 homolog 1 isoform 4 [Homo sapiens]" 80.73 397 100.00 100.00 1.16e-53 REF NP_061193 "RNA binding protein fox-1 homolog 1 isoform 4 [Homo sapiens]" 80.73 397 100.00 100.00 1.16e-53 SP Q5NVN8 "RecName: Full=RNA binding protein fox-1 homolog 1; AltName: Full=Ataxin-2-binding protein 1; AltName: Full=Fox-1 homolog A [Pon" 80.73 382 100.00 100.00 2.09e-53 SP Q95KI0 "RecName: Full=RNA binding protein fox-1 homolog 1; AltName: Full=Ataxin-2-binding protein 1; AltName: Full=Fox-1 homolog A [Mac" 80.73 376 100.00 100.00 3.73e-54 SP Q9JJ43 "RecName: Full=RNA binding protein fox-1 homolog 1; AltName: Full=Ataxin-2-binding protein 1; AltName: Full=Fox-1 homolog A [Mus" 80.73 396 98.86 100.00 6.89e-53 SP Q9NWB1 "RecName: Full=RNA binding protein fox-1 homolog 1; AltName: Full=Ataxin-2-binding protein 1; AltName: Full=Fox-1 homolog A; Alt" 80.73 397 100.00 100.00 1.16e-53 stop_ save_ save_d1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common UGCAUGU _Abbreviation_common UGCAUGU _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence UGCAUGU loop_ _Residue_seq_code _Residue_label 1 U 2 G 3 C 4 A 5 U 6 G 7 U 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 $fox-1 Human 9606 Eukaryota Metazoa Homo sapiens $d1 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_name $fox-1 'recombinant technology' . . . . . $d1 'chemical synthesis' . . . . . 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 $fox-1 1 mM [U-15N] $d1 1 mM . 'sodium phoshphate' 20 mM . NaCl 30 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $fox-1 1 mM '[U-13C; U-15N]' $d1 1 mM . 'sodium phoshphate' 20 mM . NaCl 30 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $fox-1 1 mM [U-15N] $d1 1 mM . 'sodium phoshphate' 20 mM . NaCl 30 mM . D2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $fox-1 1 mM '[U-13C; U-15N]' $d1 1 mM . 'sodium phoshphate' 20 mM . NaCl 30 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' stop_ _Details 'Peter Guentert' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Task refinement stop_ _Details 'David A. Case' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCOCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_2D_F1_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1' _Sample_label . save_ save_F2-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'F2-edited NOESY' _Sample_label . save_ save_2D_F1-edited_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1-edited' _Sample_label . save_ save_F2-fitered_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'F2-fitered NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'F2-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1-edited' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'F2-fitered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 313 . 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Ataxin-2-binding protein 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 . 29 PRO CA C 62.465 0.050 1 2 . 29 PRO CB C 32.682 0.054 1 3 . 29 PRO CD C 50.015 0.057 1 4 . 29 PRO CG C 26.381 0.000 1 5 . 29 PRO HA H 4.613 0.009 1 6 . 29 PRO HB2 H 1.68 0.010 2 7 . 29 PRO HB3 H 2.198 0.018 2 8 . 29 PRO HD2 H 3.601 0.005 2 9 . 29 PRO HD3 H 3.828 0.002 2 10 . 29 PRO HG2 H 1.921 0.004 1 11 . 30 LYS CA C 55.766 0.045 1 12 . 30 LYS CB C 36.363 0.084 1 13 . 30 LYS CD C 29.386 0.000 1 14 . 30 LYS CE C 41.016 0.340 1 15 . 30 LYS CG C 25.384 0.000 1 16 . 30 LYS HA H 4.568 0.005 1 17 . 30 LYS HB2 H 1.528 0.004 2 18 . 30 LYS HB3 H 1.693 0.007 2 19 . 30 LYS HD2 H 1.733 0.000 2 20 . 30 LYS HD3 H 1.688 0.000 2 21 . 30 LYS H H 8.062 0.003 1 22 . 30 LYS N N 119.098 0.020 1 23 . 30 LYS HE2 H 2.838 0.051 2 24 . 30 LYS HG2 H 1.2 0.000 2 25 . 31 ARG CA C 53.627 0.018 1 26 . 31 ARG CB C 32.915 0.044 1 27 . 31 ARG CD C 44.049 0.076 1 28 . 31 ARG CG C 27.439 0.079 1 29 . 31 ARG HA H 5.559 0.014 1 30 . 31 ARG HB2 H 1.499 0.013 2 31 . 31 ARG HB3 H 1.895 0.004 2 32 . 31 ARG HD2 H 3.024 0.016 2 33 . 31 ARG HD3 H 3.112 0.016 2 34 . 31 ARG HG2 H 1.39 0.004 2 35 . 31 ARG HG3 H 1.687 0.011 2 36 . 31 ARG H H 8.896 0.012 1 37 . 31 ARG N N 130.707 0.036 1 38 . 32 LEU CA C 52.483 0.008 1 39 . 32 LEU CB C 44.08 0.024 1 40 . 32 LEU CD1 C 21.955 0.054 2 41 . 32 LEU CD2 C 25.988 0.024 2 42 . 32 LEU CG C 26.378 0.111 1 43 . 32 LEU HA H 5.138 0.004 1 44 . 32 LEU HB2 H 1.468 0.008 2 45 . 32 LEU HB3 H 1.618 0.002 2 46 . 32 LEU HG H 1.773 0.005 1 47 . 32 LEU H H 9.577 0.006 1 48 . 32 LEU N N 125.987 0.043 1 49 . 32 LEU HD1 H 0.84 0.005 2 50 . 32 LEU HD2 H 0.997 0.003 2 51 . 33 HIS CA C 53.942 0.062 1 52 . 33 HIS CB C 34.48 0.015 1 53 . 33 HIS HA H 4.628 0.002 1 54 . 33 HIS HB2 H 2.894 0.011 2 55 . 33 HIS HB3 H 2.485 0.008 2 56 . 33 HIS HD2 H 6.007 0.003 1 57 . 33 HIS HE1 H 7.058 0.003 1 58 . 33 HIS H H 9.06 0.002 1 59 . 33 HIS N N 123.822 0.072 1 60 . 34 VAL CA C 57.909 0.001 1 61 . 34 VAL CB C 32.988 0.057 1 62 . 34 VAL CG1 C 20.754 0.026 2 63 . 34 VAL CG2 C 19.658 0.050 2 64 . 34 VAL HA H 4.981 0.003 1 65 . 34 VAL HB H 1.619 0.003 1 66 . 34 VAL H H 8.433 0.005 1 67 . 34 VAL N N 126.445 0.044 1 68 . 34 VAL HG1 H 0.684 0.001 2 69 . 34 VAL HG2 H 0.756 0.002 2 70 . 35 SER CA C 55.01 0.080 1 71 . 35 SER CB C 64.334 0.058 1 72 . 35 SER HA H 4.859 0.012 1 73 . 35 SER HB2 H 3.311 0.005 2 74 . 35 SER HB3 H 2.922 0.005 2 75 . 35 SER H H 9.063 0.009 1 76 . 35 SER N N 118.629 0.043 1 77 . 36 ASN CA C 53.261 0.082 1 78 . 36 ASN CB C 37.55 0.003 1 79 . 36 ASN HA H 4.738 0.008 1 80 . 36 ASN HB2 H 2.239 0.004 2 81 . 36 ASN HB3 H 3.481 0.009 2 82 . 36 ASN HD21 H 6.547 0.000 2 83 . 36 ASN HD22 H 7.8 0.000 2 84 . 36 ASN H H 7.523 0.013 1 85 . 36 ASN N N 119.343 0.035 1 86 . 36 ASN ND2 N 110.411 0.001 1 87 . 37 ILE CA C 58.526 0.090 1 88 . 37 ILE CB C 35.787 0.069 1 89 . 37 ILE CD1 C 13.269 0.118 1 90 . 37 ILE CG1 C 28.204 0.000 1 91 . 37 ILE CG2 C 18.428 0.054 1 92 . 37 ILE HA H 3.975 0.010 1 93 . 37 ILE HB H 1.39 0.016 1 94 . 37 ILE HG12 H 1.821 0.015 2 95 . 37 ILE HG13 H 1.692 0.008 2 96 . 37 ILE H H 7.211 0.011 1 97 . 37 ILE N N 106.875 0.038 1 98 . 37 ILE HD1 H 0.677 0.015 1 99 . 37 ILE HG2 H 0.678 0.015 1 100 . 38 PRO CA C 62.687 0.000 1 101 . 38 PRO CD C 49.085 0.091 1 102 . 38 PRO CG C 27.671 0.000 1 103 . 38 PRO HA H 4.497 0.015 1 104 . 38 PRO HD2 H 1.703 0.014 2 105 . 38 PRO HD3 H 3.062 0.017 2 106 . 38 PRO HG2 H 1.29 0.006 2 107 . 38 PRO HG3 H 1.378 0.004 2 108 . 39 PHE CA C 56.158 0.000 1 109 . 39 PHE CB C 36.542 0.093 1 110 . 39 PHE HA H 4.55 0.050 1 111 . 39 PHE HB2 H 2.894 0.013 2 112 . 39 PHE HB3 H 3.286 0.010 2 113 . 39 PHE H H 9.192 0.002 1 114 . 39 PHE HZ H 6.635 0.004 1 115 . 39 PHE N N 128.487 0.027 1 116 . 39 PHE HD1 H 6.668 0.008 3 117 . 39 PHE HE1 H 6.381 0.004 3 118 . 40 ARG CA C 56.29 0.000 1 119 . 40 ARG CB C 28.797 0.000 1 120 . 40 ARG CD C 41.515 0.057 1 121 . 40 ARG CG C 24.849 0.028 1 122 . 40 ARG HA H 4.171 0.006 1 123 . 40 ARG HB2 H 1.42 0.000 2 124 . 40 ARG HB3 H 1.579 0.000 2 125 . 40 ARG HD2 H 2.896 0.000 2 126 . 40 ARG HD3 H 2.986 0.000 2 127 . 40 ARG HG2 H 1.255 0.000 2 128 . 40 ARG HG3 H 1.435 0.000 2 129 . 40 ARG H H 8.521 0.000 1 130 . 40 ARG N N 113.028 0.002 1 131 . 41 PHE CA C 57.334 0.000 1 132 . 41 PHE CB C 37.622 0.059 1 133 . 41 PHE HA H 4.583 0.003 1 134 . 41 PHE HB2 H 2.724 0.006 2 135 . 41 PHE HB3 H 3.687 0.013 2 136 . 41 PHE H H 7.721 0.006 1 137 . 41 PHE N N 119.65 0.074 1 138 . 41 PHE HD1 H 6.91 0.007 3 139 . 41 PHE HE1 H 7.324 0.003 3 140 . 42 ARG CA C 52.006 0.025 1 141 . 42 ARG CB C 33.101 0.014 1 142 . 42 ARG CD C 41.97 0.034 1 143 . 42 ARG CG C 26.15 0.023 1 144 . 42 ARG HA H 4.947 0.007 1 145 . 42 ARG HB2 H 1.885 0.000 2 146 . 42 ARG HB3 H 2.236 0.000 2 147 . 42 ARG HD2 H 3.401 0.008 2 148 . 42 ARG HD3 H 3.693 0.002 2 149 . 42 ARG HG2 H 1.83 0.004 2 150 . 42 ARG HG3 H 1.923 0.007 2 151 . 42 ARG H H 9.897 0.006 1 152 . 42 ARG N N 124.599 0.056 1 153 . 43 ASP CA C 59.196 0.020 1 154 . 43 ASP CB C 38.258 0.067 1 155 . 43 ASP HA H 4.246 0.000 1 156 . 43 ASP HB2 H 2.711 0.006 2 157 . 43 ASP HB3 H 2.743 0.008 2 158 . 43 ASP H H 8.929 0.004 1 159 . 43 ASP N N 121.241 0.052 1 160 . 44 PRO CA C 65.445 0.013 1 161 . 44 PRO CB C 30.266 0.089 1 162 . 44 PRO CD C 50.131 0.147 1 163 . 44 PRO CG C 27.574 0.078 1 164 . 44 PRO HA H 4.158 0.013 1 165 . 44 PRO HB2 H 1.758 0.021 2 166 . 44 PRO HB3 H 2.302 0.001 2 167 . 44 PRO HD2 H 3.565 0.012 2 168 . 44 PRO HD3 H 3.783 0.009 2 169 . 44 PRO HG2 H 1.946 0.004 1 170 . 45 ASP CA C 56.457 0.059 1 171 . 45 ASP CB C 39.777 0.113 1 172 . 45 ASP HA H 4.05 0.005 1 173 . 45 ASP HB2 H 0.923 0.004 2 174 . 45 ASP HB3 H 1.976 0.002 2 175 . 45 ASP H H 7.413 0.005 1 176 . 45 ASP N N 115.078 0.027 1 177 . 46 LEU CA C 56.461 0.000 1 178 . 46 LEU CB C 41.798 0.053 1 179 . 46 LEU CD1 C 25.079 0.025 2 180 . 46 LEU CD2 C 23.241 0.116 2 181 . 46 LEU CG C 28.528 0.000 1 182 . 46 LEU HA H 4.339 0.012 1 183 . 46 LEU HB2 H 1.451 0.008 2 184 . 46 LEU HB3 H 1.79 0.005 2 185 . 46 LEU HG H 1.679 0.000 1 186 . 46 LEU H H 7.26 0.018 1 187 . 46 LEU N N 117.926 0.113 1 188 . 46 LEU HD1 H 0.788 0.003 2 189 . 46 LEU HD2 H 0.895 0.003 2 190 . 47 ARG CA C 60.066 0.009 1 191 . 47 ARG CB C 28.816 0.014 1 192 . 47 ARG CD C 42.14 0.023 1 193 . 47 ARG CG C 29.551 0.003 1 194 . 47 ARG HA H 3.719 0.002 1 195 . 47 ARG HB2 H 1.424 0.007 2 196 . 47 ARG HB3 H 1.58 0.001 2 197 . 47 ARG HD2 H 3.018 0.001 2 198 . 47 ARG HD3 H 3.26 0.006 2 199 . 47 ARG H H 8.555 0.007 1 200 . 47 ARG N N 119.909 0.037 1 201 . 47 ARG HG2 H 1.813 0.012 2 202 . 48 GLN CA C 57.947 0.083 1 203 . 48 GLN CB C 27.701 0.014 1 204 . 48 GLN CG C 32.999 0.011 1 205 . 48 GLN HA H 4.028 0.009 1 206 . 48 GLN HB2 H 2.083 0.001 2 207 . 48 GLN HB3 H 2.123 0.003 2 208 . 48 GLN HE21 H 6.717 0.000 2 209 . 48 GLN HE22 H 7.287 0.000 2 210 . 48 GLN HG2 H 2.357 0.000 2 211 . 48 GLN HG3 H 2.405 0.001 2 212 . 48 GLN H H 8.024 0.006 1 213 . 48 GLN N N 118.134 0.026 1 214 . 48 GLN NE2 N 111.094 0.002 1 215 . 49 MET CA C 58.153 0.004 1 216 . 49 MET CB C 33.886 0.021 1 217 . 49 MET CE C 16.948 0.061 1 218 . 49 MET CG C 30.83 0.054 1 219 . 49 MET HA H 4.128 0.005 1 220 . 49 MET HB2 H 2.091 0.002 2 221 . 49 MET HB3 H 2.308 0.000 2 222 . 49 MET HG2 H 1.984 0.005 2 223 . 49 MET HG3 H 2.474 0.005 2 224 . 49 MET H H 7.32 0.009 1 225 . 49 MET N N 117.407 0.044 1 226 . 49 MET HE H 2.042 0.003 1 227 . 50 PHE CA C 60.741 0.031 1 228 . 50 PHE CB C 38.382 0.023 1 229 . 50 PHE HA H 4.536 0.008 1 230 . 50 PHE HB2 H 2.918 0.006 2 231 . 50 PHE HB3 H 3.289 0.004 2 232 . 50 PHE H H 8.43 0.015 1 233 . 50 PHE HZ H 7.018 0.002 1 234 . 50 PHE N N 113.864 0.036 1 235 . 50 PHE HD1 H 7.591 0.002 3 236 . 50 PHE HE1 H 7.133 0.002 3 237 . 51 GLY CA C 45.947 0.044 1 238 . 51 GLY HA2 H 4.055 0.007 2 239 . 51 GLY HA3 H 4.384 0.002 2 240 . 51 GLY H H 8.36 0.011 1 241 . 51 GLY N N 109.095 0.028 1 242 . 52 GLN CA C 56.428 0.016 1 243 . 52 GLN CB C 27.934 0.012 1 244 . 52 GLN CG C 32.786 0.069 1 245 . 52 GLN HA H 4.073 0.004 1 246 . 52 GLN HE21 H 6.822 0.000 2 247 . 52 GLN HE22 H 7.573 0.000 2 248 . 52 GLN HG2 H 1.625 0.002 2 249 . 52 GLN HG3 H 1.95 0.002 2 250 . 52 GLN H H 7.034 0.005 1 251 . 52 GLN N N 116.093 0.026 1 252 . 52 GLN NE2 N 112.203 0.000 1 253 . 52 GLN HB2 H 1.648 0.000 2 254 . 53 PHE CA C 58.812 0.015 1 255 . 53 PHE CB C 39.418 0.047 1 256 . 53 PHE HA H 4.389 0.007 1 257 . 53 PHE HB2 H 3.12 0.006 2 258 . 53 PHE HB3 H 3.361 0.009 2 259 . 53 PHE H H 7.911 0.011 1 260 . 53 PHE HZ H 7.118 0.002 1 261 . 53 PHE N N 115.384 0.060 1 262 . 53 PHE HD1 H 7.391 0.002 3 263 . 53 PHE HE2 H 7.226 0.002 3 264 . 54 GLY CA C 43.977 0.050 1 265 . 54 GLY HA2 H 3.868 0.009 2 266 . 54 GLY HA3 H 4.766 0.004 2 267 . 54 GLY H H 7.322 0.002 1 268 . 54 GLY N N 104.724 0.056 1 269 . 55 LYS CA C 57.058 0.010 1 270 . 55 LYS CB C 32.274 0.091 1 271 . 55 LYS CD C 28.182 0.109 1 272 . 55 LYS CE C 43.466 0.056 1 273 . 55 LYS CG C 24.402 0.005 1 274 . 55 LYS HA H 4.159 0.002 1 275 . 55 LYS HE2 H 2.975 0.000 2 276 . 55 LYS HE3 H 3.183 0.000 2 277 . 55 LYS HG2 H 1.219 0.005 2 278 . 55 LYS HG3 H 1.405 0.009 2 279 . 55 LYS H H 8.292 0.005 1 280 . 55 LYS N N 117.807 0.017 1 281 . 55 LYS HB2 H 1.799 0.003 2 282 . 55 LYS HD2 H 1.651 0.006 2 283 . 56 ILE CA C 58.559 0.016 1 284 . 56 ILE CB C 38.754 0.006 1 285 . 56 ILE CD1 C 11.914 0.038 1 286 . 56 ILE CG1 C 26.343 0.039 1 287 . 56 ILE CG2 C 17.916 0.037 1 288 . 56 ILE HA H 4.172 0.011 1 289 . 56 ILE HB H 1.644 0.001 1 290 . 56 ILE HG12 H 0.611 0.006 2 291 . 56 ILE HG13 H 1.322 0.001 2 292 . 56 ILE H H 8.531 0.000 1 293 . 56 ILE N N 127.815 0.069 1 294 . 56 ILE HD1 H 0.197 0.002 1 295 . 56 ILE HG2 H 0.507 0.004 1 296 . 57 LEU CA C 54.114 0.017 1 297 . 57 LEU CB C 42.803 0.032 1 298 . 57 LEU CD1 C 22.035 0.000 2 299 . 57 LEU CD2 C 25.088 0.379 2 300 . 57 LEU CG C 26.968 0.000 1 301 . 57 LEU HA H 4.44 0.012 1 302 . 57 LEU HB2 H 1.284 0.011 2 303 . 57 LEU HB3 H 1.541 0.005 2 304 . 57 LEU HG H 1.394 0.000 1 305 . 57 LEU H H 8.684 0.006 1 306 . 57 LEU N N 124.652 0.032 1 307 . 57 LEU HD1 H 0.863 0.000 2 308 . 57 LEU HD2 H 0.859 0.001 2 309 . 58 ASP CA C 54.074 0.008 1 310 . 58 ASP CB C 44.894 0.067 1 311 . 58 ASP HA H 4.792 0.002 1 312 . 58 ASP HB2 H 2.189 0.005 2 313 . 58 ASP HB3 H 2.674 0.002 2 314 . 58 ASP H H 7.24 0.004 1 315 . 58 ASP N N 116.375 0.039 1 316 . 59 VAL CA C 60.346 0.027 1 317 . 59 VAL CB C 34.775 0.081 1 318 . 59 VAL CG1 C 21.051 0.089 2 319 . 59 VAL CG2 C 22.179 0.058 2 320 . 59 VAL HA H 4.827 0.005 1 321 . 59 VAL HB H 1.961 0.001 1 322 . 59 VAL H H 7.842 0.002 1 323 . 59 VAL N N 120.52 0.037 1 324 . 59 VAL HG1 H 0.815 0.003 2 325 . 59 VAL HG2 H 0.89 0.004 2 326 . 60 GLU CA C 55.356 0.001 1 327 . 60 GLU CB C 33.355 0.180 1 328 . 60 GLU CG C 35.258 0.000 1 329 . 60 GLU HA H 4.683 0.011 1 330 . 60 GLU HB2 H 1.991 0.006 2 331 . 60 GLU HB3 H 2.127 0.019 2 332 . 60 GLU H H 8.827 0.009 1 333 . 60 GLU N N 125.731 0.032 1 334 . 60 GLU HG2 H 2.429 0.000 2 335 . 61 ILE CA C 59.901 0.059 1 336 . 61 ILE CB C 37.949 0.055 1 337 . 61 ILE CD1 C 12.111 0.058 1 338 . 61 ILE CG1 C 28.637 0.090 1 339 . 61 ILE CG2 C 16.638 0.055 1 340 . 61 ILE HA H 4.183 0.008 1 341 . 61 ILE HB H 1.791 0.000 1 342 . 61 ILE HG12 H 0.872 0.009 2 343 . 61 ILE HG13 H 1.484 0.008 2 344 . 61 ILE H H 8.954 0.003 1 345 . 61 ILE N N 128.926 0.040 1 346 . 61 ILE HD1 H 0.685 0.002 1 347 . 61 ILE HG2 H 0.378 0.008 1 348 . 62 ILE CA C 57.271 0.156 1 349 . 62 ILE CB C 33.483 0.100 1 350 . 62 ILE CD1 C 9.512 0.142 1 351 . 62 ILE CG1 C 28.85 0.000 1 352 . 62 ILE CG2 C 17.95 0.145 1 353 . 62 ILE HA H 4.456 0.008 1 354 . 62 ILE HB H 0.846 0.000 1 355 . 62 ILE H H 7.347 0.010 1 356 . 62 ILE N N 125.748 0.028 1 357 . 62 ILE HD1 H 0.885 0.009 1 358 . 62 ILE HG12 H 1.352 0.008 2 359 . 62 ILE HG2 H 0.792 0.009 1 360 . 63 PHE CA C 55.777 0.013 1 361 . 63 PHE CB C 42.922 0.054 1 362 . 63 PHE HA H 4.964 0.006 1 363 . 63 PHE HB2 H 2.699 0.008 2 364 . 63 PHE HB3 H 2.92 0.004 2 365 . 63 PHE H H 8.622 0.004 1 366 . 63 PHE HZ H 7.223 0.003 1 367 . 63 PHE N N 124.963 0.062 1 368 . 63 PHE HD1 H 7.088 0.002 3 369 . 63 PHE HE1 H 7.166 0.003 3 370 . 64 ASN CA C 51.279 0.009 1 371 . 64 ASN CB C 38.391 0.096 1 372 . 64 ASN HA H 4.488 0.007 1 373 . 64 ASN HB2 H 2.929 0.005 2 374 . 64 ASN HB3 H 3.451 0.004 2 375 . 64 ASN HD21 H 7.731 0.000 2 376 . 64 ASN HD22 H 8.897 0.000 2 377 . 64 ASN H H 8.898 0.006 1 378 . 64 ASN N N 117.718 0.042 1 379 . 64 ASN ND2 N 115.1 0.012 1 380 . 65 GLU H H 9.508 0.000 1 381 . 65 GLU N N 119.175 0.000 1 382 . 66 ARG CA C 55.42 0.007 1 383 . 66 ARG CB C 30.595 0.072 1 384 . 66 ARG CD C 42.379 0.285 1 385 . 66 ARG CG C 27.137 0.112 1 386 . 66 ARG HA H 4.152 0.006 1 387 . 66 ARG HB2 H 1.523 0.015 2 388 . 66 ARG HB3 H 1.703 0.012 2 389 . 66 ARG HD2 H 3.019 0.018 2 390 . 66 ARG HD3 H 3.125 0.022 2 391 . 66 ARG H H 7.665 0.006 1 392 . 66 ARG N N 117.293 0.063 1 393 . 66 ARG HG2 H 1.547 0.020 2 394 . 67 GLY CA C 42.548 0.053 1 395 . 67 GLY HA2 H 3.632 0.012 2 396 . 67 GLY HA3 H 4.106 0.006 2 397 . 67 GLY H H 7.7 0.002 1 398 . 67 GLY N N 106.143 0.059 1 399 . 68 SER CA C 57.319 0.075 1 400 . 68 SER CB C 63.107 0.096 1 401 . 68 SER HA H 3.702 0.003 1 402 . 68 SER HB2 H 3.77 0.001 2 403 . 68 SER HB3 H 3.869 0.004 2 404 . 68 SER H H 7.99 0.001 1 405 . 68 SER N N 115.107 0.016 1 406 . 69 LYS CA C 56.71 0.069 1 407 . 69 LYS CB C 30.334 0.061 1 408 . 69 LYS CD C 30.223 0.000 1 409 . 69 LYS CG C 26.117 0.111 1 410 . 69 LYS HA H 3.979 0.010 1 411 . 69 LYS HB2 H 0.915 0.004 2 412 . 69 LYS HB3 H 1.725 0.005 2 413 . 69 LYS HD2 H 0.922 0.000 2 414 . 69 LYS HD3 H 1.734 0.000 2 415 . 69 LYS HG2 H 0.701 0.002 2 416 . 69 LYS HG3 H 1.243 0.001 2 417 . 69 LYS H H 9.331 0.004 1 418 . 69 LYS N N 123.792 0.024 1 419 . 70 GLY CA C 45.651 0.070 1 420 . 70 GLY HA2 H 3.302 0.010 2 421 . 70 GLY HA3 H 4.653 0.012 2 422 . 70 GLY H H 9.495 0.006 1 423 . 70 GLY N N 107.025 0.033 1 424 . 71 PHE CA C 54.658 0.350 1 425 . 71 PHE CB C 41.362 0.293 1 426 . 71 PHE HA H 5.254 0.012 1 427 . 71 PHE HB2 H 3.151 0.011 2 428 . 71 PHE HB3 H 3.438 0.012 2 429 . 71 PHE H H 7.315 0.013 1 430 . 71 PHE HZ H 7.425 0.010 1 431 . 71 PHE N N 113.024 0.044 1 432 . 71 PHE HD1 H 6.926 0.005 3 433 . 71 PHE HE1 H 7.366 0.006 3 434 . 72 GLY CA C 45.184 0.045 1 435 . 72 GLY HA2 H 3.865 0.005 2 436 . 72 GLY HA3 H 4.209 0.001 2 437 . 72 GLY H H 8.812 0.001 1 438 . 72 GLY N N 105.351 0.046 1 439 . 73 PHE CA C 55.467 0.017 1 440 . 73 PHE CB C 42.9 0.085 1 441 . 73 PHE HA H 5.734 0.009 1 442 . 73 PHE HB2 H 2.632 0.010 2 443 . 73 PHE HB3 H 2.984 0.007 2 444 . 73 PHE H H 8.922 0.011 1 445 . 73 PHE N N 116.575 0.082 1 446 . 73 PHE HD1 H 6.82 0.022 3 447 . 74 VAL CA C 59.404 0.009 1 448 . 74 VAL CB C 35.628 0.089 1 449 . 74 VAL CG1 C 19.933 0.059 2 450 . 74 VAL CG2 C 20.624 0.030 2 451 . 74 VAL HA H 4.732 0.003 1 452 . 74 VAL HB H 1.374 0.003 1 453 . 74 VAL H H 8.515 0.007 1 454 . 74 VAL N N 116.828 0.036 1 455 . 74 VAL HG1 H 0.231 0.008 2 456 . 74 VAL HG2 H 0.29 0.009 2 457 . 75 THR CA C 61.242 0.017 1 458 . 75 THR CB C 69.032 0.008 1 459 . 75 THR CG2 C 23.146 0.039 1 460 . 75 THR HA H 5.027 0.002 1 461 . 75 THR HB H 3.891 0.002 1 462 . 75 THR H H 9.081 0.012 1 463 . 75 THR N N 122.889 0.023 1 464 . 75 THR HG2 H 1.113 0.007 1 465 . 76 PHE CA C 57.236 0.025 1 466 . 76 PHE CB C 40.524 0.107 1 467 . 76 PHE HA H 4.816 0.006 1 468 . 76 PHE HB2 H 2.821 0.013 2 469 . 76 PHE HB3 H 3.641 0.011 2 470 . 76 PHE H H 9.203 0.009 1 471 . 76 PHE HZ H 7.624 0.001 1 472 . 76 PHE N N 128.773 0.131 1 473 . 76 PHE HD1 H 7.262 0.007 3 474 . 76 PHE HE1 H 7.169 0.003 3 475 . 77 GLU CA C 58.979 0.017 1 476 . 77 GLU CB C 30.023 0.003 1 477 . 77 GLU CG C 36.59 0.041 1 478 . 77 GLU HA H 3.817 0.003 1 479 . 77 GLU HB2 H 1.735 0.009 2 480 . 77 GLU HB3 H 2.19 0.012 2 481 . 77 GLU HG2 H 2.159 0.011 2 482 . 77 GLU HG3 H 2.211 0.002 2 483 . 77 GLU H H 7.961 0.012 1 484 . 77 GLU N N 121.302 0.026 1 485 . 78 ASN CA C 50.886 0.033 1 486 . 78 ASN CB C 40.062 0.028 1 487 . 78 ASN HA H 5.022 0.007 1 488 . 78 ASN HB2 H 2.791 0.014 2 489 . 78 ASN HB3 H 2.966 0.015 2 490 . 78 ASN HD21 H 7.06 0.010 2 491 . 78 ASN HD22 H 7.583 0.011 2 492 . 78 ASN H H 9.261 0.000 1 493 . 78 ASN N N 113.976 0.049 1 494 . 78 ASN ND2 N 114.319 0.011 1 495 . 79 SER CA C 60.696 0.231 1 496 . 79 SER CB C 62.39 0.110 1 497 . 79 SER HA H 4.474 0.002 1 498 . 79 SER H H 8.772 0.009 1 499 . 79 SER N N 122.363 0.024 1 500 . 79 SER HB2 H 3.949 0.008 2 501 . 80 ALA CA C 54.374 0.039 1 502 . 80 ALA CB C 17.502 0.026 1 503 . 80 ALA HA H 4.153 0.005 1 504 . 80 ALA H H 8.292 0.010 1 505 . 80 ALA N N 123.241 0.000 1 506 . 80 ALA HB H 1.426 0.006 1 507 . 81 ASP CA C 56.078 0.044 1 508 . 81 ASP CB C 39.77 0.017 1 509 . 81 ASP HA H 4.327 0.004 1 510 . 81 ASP HB2 H 2.738 0.017 2 511 . 81 ASP HB3 H 2.972 0.006 2 512 . 81 ASP H H 7.292 0.004 1 513 . 81 ASP N N 119.388 0.039 1 514 . 82 ALA CA C 53.31 0.051 1 515 . 82 ALA CB C 17.65 0.164 1 516 . 82 ALA HA H 2.828 0.001 1 517 . 82 ALA H H 6.771 0.006 1 518 . 82 ALA N N 120.875 0.050 1 519 . 82 ALA HB H 1.303 0.004 1 520 . 83 ASP CA C 56.635 0.012 1 521 . 83 ASP CB C 39.056 0.012 1 522 . 83 ASP HA H 4.248 0.029 1 523 . 83 ASP H H 7.939 0.010 1 524 . 83 ASP N N 117.302 0.013 1 525 . 83 ASP HB2 H 2.603 0.003 2 526 . 84 ARG CA C 58.619 0.075 1 527 . 84 ARG CB C 29.856 0.128 1 528 . 84 ARG HA H 3.966 0.010 1 529 . 84 ARG HB2 H 1.898 0.011 2 530 . 84 ARG HB3 H 2.024 0.015 2 531 . 84 ARG H H 7.488 0.014 1 532 . 84 ARG N N 121.348 0.094 1 533 . 85 ALA CA C 53.611 0.008 1 534 . 85 ALA CB C 18.695 0.148 1 535 . 85 ALA HA H 2.221 0.003 1 536 . 85 ALA H H 7.792 0.002 1 537 . 85 ALA N N 121.442 0.083 1 538 . 85 ALA HB H 1.092 0.001 1 539 . 86 ARG CA C 59.707 0.001 1 540 . 86 ARG CB C 29.113 0.066 1 541 . 86 ARG CD C 42.807 0.087 1 542 . 86 ARG CG C 26.042 0.002 1 543 . 86 ARG HA H 3.601 0.005 1 544 . 86 ARG HB2 H 1.638 0.001 2 545 . 86 ARG HB3 H 1.934 0.004 2 546 . 86 ARG H H 8.206 0.010 1 547 . 86 ARG N N 116.958 0.055 1 548 . 86 ARG HD2 H 2.974 0.007 2 549 . 86 ARG HG2 H 1.406 0.007 2 550 . 87 GLU CA C 58.313 0.003 1 551 . 87 GLU CB C 29.02 0.006 1 552 . 87 GLU CG C 35.537 0.052 1 553 . 87 GLU HA H 3.912 0.008 1 554 . 87 GLU HB2 H 2.034 0.003 2 555 . 87 GLU HB3 H 2.064 0.000 2 556 . 87 GLU HG2 H 2.198 0.003 2 557 . 87 GLU HG3 H 2.332 0.006 2 558 . 87 GLU H H 7.672 0.009 1 559 . 87 GLU N N 116.406 0.032 1 560 . 88 LYS CA C 56.042 0.023 1 561 . 88 LYS CB C 32.106 0.015 1 562 . 88 LYS CD C 29.192 0.163 1 563 . 88 LYS CG C 24.133 0.063 1 564 . 88 LYS HA H 4.214 0.002 1 565 . 88 LYS HG2 H 1.486 0.002 2 566 . 88 LYS HG3 H 1.582 0.006 2 567 . 88 LYS H H 7.704 0.006 1 568 . 88 LYS N N 115.358 0.058 1 569 . 88 LYS HB2 H 1.719 0.000 2 570 . 88 LYS HD2 H 2.038 0.009 2 571 . 89 LEU CA C 54.518 0.094 1 572 . 89 LEU CB C 42.975 0.008 1 573 . 89 LEU CD1 C 25.276 0.094 2 574 . 89 LEU CD2 C 21.495 0.110 2 575 . 89 LEU CG C 26.744 0.000 1 576 . 89 LEU HA H 4.411 0.006 1 577 . 89 LEU HB2 H 1.028 0.009 2 578 . 89 LEU HB3 H 1.684 0.004 2 579 . 89 LEU HG H 1.424 0.000 1 580 . 89 LEU H H 8.181 0.006 1 581 . 89 LEU N N 115.282 0.048 1 582 . 89 LEU HD1 H 0.091 0.004 2 583 . 89 LEU HD2 H 0.734 0.002 2 584 . 90 HIS CA C 59.716 0.019 1 585 . 90 HIS CB C 30.446 0.071 1 586 . 90 HIS HA H 4.116 0.008 1 587 . 90 HIS HB2 H 3.127 0.002 2 588 . 90 HIS HB3 H 3.297 0.002 2 589 . 90 HIS HD2 H 6.902 0.001 1 590 . 90 HIS HE1 H 7.704 0.000 1 591 . 90 HIS H H 8.082 0.002 1 592 . 90 HIS N N 120.627 0.031 1 593 . 91 GLY CA C 44.749 0.036 1 594 . 91 GLY HA2 H 3.247 0.003 2 595 . 91 GLY HA3 H 3.867 0.004 2 596 . 91 GLY H H 8.062 0.003 1 597 . 91 GLY N N 115.925 0.041 1 598 . 92 THR CA C 61.562 0.020 1 599 . 92 THR CB C 69.412 0.345 1 600 . 92 THR CG2 C 21.405 0.017 1 601 . 92 THR HA H 4.219 0.010 1 602 . 92 THR HB H 4.081 0.005 1 603 . 92 THR H H 7.539 0.011 1 604 . 92 THR N N 113.161 0.007 1 605 . 92 THR HG2 H 1.181 0.003 1 606 . 93 VAL CA C 61.17 0.029 1 607 . 93 VAL CB C 31.098 0.043 1 608 . 93 VAL CG1 C 20.309 0.010 2 609 . 93 VAL CG2 C 20.664 0.093 2 610 . 93 VAL HA H 4.471 0.010 1 611 . 93 VAL HB H 1.8 0.003 1 612 . 93 VAL H H 8.149 0.007 1 613 . 93 VAL N N 121.485 0.119 1 614 . 93 VAL HG1 H 0.562 0.011 2 615 . 93 VAL HG2 H 0.75 0.024 2 616 . 94 VAL CA C 60.47 0.041 1 617 . 94 VAL CB C 33.386 0.004 1 618 . 94 VAL CG1 C 20.907 0.544 2 619 . 94 VAL CG2 C 21.315 0.000 2 620 . 94 VAL HA H 4.164 0.002 1 621 . 94 VAL HB H 1.782 0.002 1 622 . 94 VAL H H 9.049 0.012 1 623 . 94 VAL N N 129.736 0.045 1 624 . 94 VAL HG1 H 0.86 0.039 2 625 . 94 VAL HG2 H 0.888 0.000 2 626 . 95 GLU CA C 56.376 0.033 1 627 . 95 GLU CB C 26.515 0.053 1 628 . 95 GLU CG C 36.262 0.081 1 629 . 95 GLU HA H 3.711 0.004 1 630 . 95 GLU HB2 H 1.817 0.002 2 631 . 95 GLU HB3 H 2.109 0.006 2 632 . 95 GLU H H 9.204 0.004 1 633 . 95 GLU N N 125.744 0.066 1 634 . 95 GLU HG2 H 2.265 0.001 2 635 . 96 GLY CA C 44.558 0.008 1 636 . 96 GLY HA2 H 3.351 0.002 2 637 . 96 GLY HA3 H 4.028 0.001 2 638 . 96 GLY H H 7.911 0.000 1 639 . 96 GLY N N 101.991 0.044 1 640 . 97 ARG CA C 54.128 0.008 1 641 . 97 ARG CB C 30.785 0.306 1 642 . 97 ARG CD C 41.198 0.000 1 643 . 97 ARG CG C 26.704 0.176 1 644 . 97 ARG HA H 4.281 0.003 1 645 . 97 ARG HB2 H 1.621 0.005 2 646 . 97 ARG HB3 H 1.659 0.005 2 647 . 97 ARG HG2 H 1.281 0.278 2 648 . 97 ARG HG3 H 1.394 0.113 2 649 . 97 ARG H H 7.794 0.007 1 650 . 97 ARG N N 120.695 0.058 1 651 . 97 ARG HD2 H 2.822 0.000 2 652 . 98 LYS CA C 55.244 0.004 1 653 . 98 LYS CB C 31.485 0.159 1 654 . 98 LYS CD C 32.556 0.017 1 655 . 98 LYS CE C 40.948 0.000 1 656 . 98 LYS CG C 24.409 0.017 1 657 . 98 LYS HA H 4.418 0.010 1 658 . 98 LYS HB2 H 1.409 0.015 2 659 . 98 LYS HB3 H 1.552 0.013 2 660 . 98 LYS HD2 H 1.934 0.000 2 661 . 98 LYS HD3 H 2.059 0.000 2 662 . 98 LYS HG2 H 1.014 0.000 2 663 . 98 LYS HG3 H 1.102 0.000 2 664 . 98 LYS H H 8.302 0.002 1 665 . 98 LYS N N 123.928 0.028 1 666 . 98 LYS HE2 H 2.833 0.000 2 667 . 99 ILE CA C 60.378 0.120 1 668 . 99 ILE CB C 38.46 0.026 1 669 . 99 ILE CD1 C 13.069 0.092 1 670 . 99 ILE CG1 C 25.176 0.000 1 671 . 99 ILE CG2 C 17.175 0.026 1 672 . 99 ILE HA H 4.475 0.004 1 673 . 99 ILE HB H 1.807 0.007 1 674 . 99 ILE HG12 H 1.228 0.002 2 675 . 99 ILE HG13 H 1.413 0.001 2 676 . 99 ILE H H 8.803 0.006 1 677 . 99 ILE N N 126.375 0.047 1 678 . 99 ILE HD1 H 0.559 0.004 1 679 . 99 ILE HG2 H 0.685 0.004 1 680 . 100 GLU CA C 52.876 0.012 1 681 . 100 GLU CB C 31.993 0.007 1 682 . 100 GLU CG C 35.133 0.012 1 683 . 100 GLU HA H 5.073 0.011 1 684 . 100 GLU HB2 H 1.642 0.004 2 685 . 100 GLU HB3 H 1.907 0.004 2 686 . 100 GLU H H 7.899 0.007 1 687 . 100 GLU N N 121.704 0.048 1 688 . 100 GLU HG2 H 2.016 0.006 2 689 . 101 VAL CA C 60.873 0.015 1 690 . 101 VAL CB C 33.517 0.000 1 691 . 101 VAL CG1 C 20.974 0.044 2 692 . 101 VAL CG2 C 23.824 0.032 2 693 . 101 VAL HA H 5.013 0.006 1 694 . 101 VAL HB H 2.183 0.000 1 695 . 101 VAL H H 11.389 0.002 1 696 . 101 VAL N N 127.317 0.047 1 697 . 101 VAL HG1 H 0.976 0.003 2 698 . 101 VAL HG2 H 1 0.002 2 699 . 102 ASN CA C 50.478 0.021 1 700 . 102 ASN CB C 43.791 0.053 1 701 . 102 ASN HA H 4.97 0.009 1 702 . 102 ASN HB2 H 2.658 0.009 2 703 . 102 ASN HB3 H 3.006 0.010 2 704 . 102 ASN HD21 H 7.097 0.007 2 705 . 102 ASN HD22 H 8.931 0.004 2 706 . 102 ASN H H 9.517 0.022 1 707 . 102 ASN N N 124.427 0.053 1 708 . 102 ASN ND2 N 118.3 0.003 1 709 . 103 ASN CA C 54.309 0.016 1 710 . 103 ASN CB C 37.549 0.047 1 711 . 103 ASN HA H 4.832 0.005 1 712 . 103 ASN HB2 H 2.682 0.003 2 713 . 103 ASN HB3 H 2.861 0.007 2 714 . 103 ASN HD21 H 6.822 0.000 2 715 . 103 ASN HD22 H 7.46 0.000 2 716 . 103 ASN H H 8.922 0.001 1 717 . 103 ASN N N 119.225 0.014 1 718 . 103 ASN ND2 N 111.434 0.034 1 719 . 104 ALA CA C 51.49 0.146 1 720 . 104 ALA CB C 18.597 0.144 1 721 . 104 ALA HA H 5.153 0.011 1 722 . 104 ALA H H 8.482 0.003 1 723 . 104 ALA N N 125.678 0.022 1 724 . 104 ALA HB H 1.485 0.002 1 725 . 105 THR CA C 59.842 0.007 1 726 . 105 THR CB C 69.152 0.350 1 727 . 105 THR CG2 C 21.676 0.229 1 728 . 105 THR HA H 4.263 0.008 1 729 . 105 THR HB H 4.236 0.003 1 730 . 105 THR H H 8.58 0.004 1 731 . 105 THR N N 117.274 0.082 1 732 . 105 THR HG2 H 1.08 0.010 1 733 . 106 ALA CA C 51.988 0.125 1 734 . 106 ALA CB C 18.152 0.066 1 735 . 106 ALA HA H 4.237 0.016 1 736 . 106 ALA H H 8.593 0.007 1 737 . 106 ALA N N 126.873 0.049 1 738 . 106 ALA HB H 1.299 0.004 1 739 . 107 ARG CA C 55.342 0.000 1 740 . 107 ARG CB C 30.297 0.091 1 741 . 107 ARG CD C 42.941 0.001 1 742 . 107 ARG CG C 26.838 0.002 1 743 . 107 ARG HA H 4.044 0.007 1 744 . 107 ARG HB2 H 1.197 0.005 2 745 . 107 ARG HB3 H 1.405 0.003 2 746 . 107 ARG H H 8.174 0.017 1 747 . 107 ARG N N 121.432 0.000 1 748 . 107 ARG HD2 H 2.589 0.004 2 749 . 107 ARG HG2 H 1.045 0.003 2 750 . 108 VAL H H 8.387 0.000 1 751 . 108 VAL N N 123.425 0.000 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name UGCAUGU _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 U H1' H 5.251 0.005 1 2 . 1 U H2' H 4.273 0.005 1 3 . 1 U H3' H 4.453 0.005 1 4 . 1 U H4' H 4.254 0.017 1 5 . 1 U H5 H 5.723 0.003 1 6 . 1 U H5' H 3.814 0.004 2 7 . 1 U H6 H 7.861 0.005 1 8 . 1 U H5'' H 3.966 0.007 2 9 . 2 G H1' H 5.847 0.004 1 10 . 2 G H2' H 5.214 0.005 1 11 . 2 G H3' H 4.881 0.002 1 12 . 2 G H4' H 4.449 0.003 1 13 . 2 G H5' H 3.714 0.006 2 14 . 2 G H8 H 8.211 0.003 1 15 . 2 G H5'' H 4.186 0.007 2 16 . 3 C H1' H 6.122 0.004 1 17 . 3 C H2' H 3.388 0.004 1 18 . 3 C H3' H 3.247 0.005 1 19 . 3 C H4' H 4.417 0.006 1 20 . 3 C H5 H 5.95 0.005 1 21 . 3 C H5' H 3.576 0.007 2 22 . 3 C H6 H 7.773 0.006 1 23 . 3 C H5'' H 4.255 0.008 2 24 . 4 A H1' H 6.096 0.005 1 25 . 4 A H2 H 8.627 0.005 1 26 . 4 A H2' H 5.33 0.004 1 27 . 4 A H3' H 4.769 0.003 1 28 . 4 A H4' H 4.386 0.005 1 29 . 4 A H5' H 3.939 0.005 2 30 . 4 A H8 H 8.679 0.005 1 31 . 4 A H5'' H 4.297 0.004 2 32 . 5 U H1' H 5.927 0.006 1 33 . 5 U H2' H 4.199 0.005 1 34 . 5 U H3' H 4.711 0.003 1 35 . 5 U H4' H 4.066 0.008 1 36 . 5 U H5 H 5.742 0.003 1 37 . 5 U H5' H 3.244 0.005 2 38 . 5 U H6 H 7.427 0.005 1 39 . 5 U H5'' H 3.825 0.010 2 40 . 6 G H1' H 5.66 0.003 1 41 . 6 G H2' H 5.526 0.006 1 42 . 6 G H3' H 4.864 0.004 1 43 . 6 G H4' H 4.713 0.004 1 44 . 6 G H5' H 4.391 0.005 2 45 . 6 G H8 H 7.565 0.005 1 46 . 6 G H5'' H 4.477 0.007 2 47 . 7 U H1' H 6.125 0.003 1 48 . 7 U H2' H 4.436 0.008 1 49 . 7 U H3' H 4.502 0.005 1 50 . 7 U H5 H 6.058 0.006 1 51 . 7 U H5' H 4.218 0.006 2 52 . 7 U H6 H 7.972 0.003 1 53 . 7 U H5'' H 4.423 0.007 2 stop_ save_