data_25800 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Plasmodium falciparum SR1-RRM1 in complex with ACAUCA RNA ; _BMRB_accession_number 25800 _BMRB_flat_file_name bmr25800.str _Entry_type original _Submission_date 2015-09-08 _Accession_date 2015-09-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ganguly Akshay K. . 2 Verma Garima . . 3 Bhavesh 'Neel Sarovar' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 374 "13C chemical shifts" 398 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-21 update author 'update entry citation' 2016-10-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25779 '1H, 13C and 15N resonance assignments of unbound PfSR1-RRM1' stop_ _Original_release_date 2015-10-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The N-terminal RNA Recognition Motif of PfSR1 Confers Semi-specificity for Pyrimidines during RNA Recognition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30500338 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ganguly Akshay K. . 2 Verma Garima . . 3 Bhavesh 'Neel Sarovar' . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Plasmodium falciparum SR1-RRM1 in complex with ACAUCA RNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $PfSR1-RRM1 "RNA (5'-R(*AP*CP*AP*UP*CP*A)-3')" $RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PfSR1-RRM1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PfSR1-RRM1 _Molecular_mass 9997.284 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GSHMVIRESVSRIYVGNLPS HVSSRDVENEFRKYGNILKC DVKKTVSGAAFAFIEFEDAR DAADAIKEKDGCDFEGNKLR VEVPFNARE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 VAL 6 3 ILE 7 4 ARG 8 5 GLU 9 6 SER 10 7 VAL 11 8 SER 12 9 ARG 13 10 ILE 14 11 TYR 15 12 VAL 16 13 GLY 17 14 ASN 18 15 LEU 19 16 PRO 20 17 SER 21 18 HIS 22 19 VAL 23 20 SER 24 21 SER 25 22 ARG 26 23 ASP 27 24 VAL 28 25 GLU 29 26 ASN 30 27 GLU 31 28 PHE 32 29 ARG 33 30 LYS 34 31 TYR 35 32 GLY 36 33 ASN 37 34 ILE 38 35 LEU 39 36 LYS 40 37 CYS 41 38 ASP 42 39 VAL 43 40 LYS 44 41 LYS 45 42 THR 46 43 VAL 47 44 SER 48 45 GLY 49 46 ALA 50 47 ALA 51 48 PHE 52 49 ALA 53 50 PHE 54 51 ILE 55 52 GLU 56 53 PHE 57 54 GLU 58 55 ASP 59 56 ALA 60 57 ARG 61 58 ASP 62 59 ALA 63 60 ALA 64 61 ASP 65 62 ALA 66 63 ILE 67 64 LYS 68 65 GLU 69 66 LYS 70 67 ASP 71 68 GLY 72 69 CYS 73 70 ASP 74 71 PHE 75 72 GLU 76 73 GLY 77 74 ASN 78 75 LYS 79 76 LEU 80 77 ARG 81 78 VAL 82 79 GLU 83 80 VAL 84 81 PRO 85 82 PHE 86 83 ASN 87 84 ALA 88 85 ARG 89 86 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value NCBI XP_001351730.2 'Splicing factor, putative [Plasmodium falciparum 3D7]' . . . . . stop_ save_ save_RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') _Molecular_mass 1859.203 _Mol_thiol_state . _Details . _Residue_count 6 _Mol_residue_sequence ; ACAUCA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 A 2 102 C 3 103 A 4 104 U 5 105 C 6 106 A 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 _Strain _Gene_mnemonic $PfSR1-RRM1 'malaria parasite P. falciparum' 5833 Eukaryota . . . 3D7 PFE0865c $RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') . . . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PfSR1-RRM1 'recombinant technology' . . . 'BL21 (DE3)' CodonPlus pet28a $RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PfSR1-RRM1 . mM 0.5 1 '[U-100% 13C; U-100% 15N]' $RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') . mM 0.5 1 'natural abundance' 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 3 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PfSR1-RRM1 . mM 0.5 1 '[U-100% 13C; U-100% 15N]' $RNA_(5'-R(*AP*CP*AP*UP*CP*A)-3') . mM 0.5 1 'natural abundance' 'sodium phosphate' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' TCEP 3 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 15 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_H2O save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_H2O save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_H2O save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_H2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_H2O save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_H2O save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_H2O save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_D2O save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_D2O save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_D2O save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_D2O save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_H2O save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_D2O save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_H2O save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_D2O save_ save_2D_13C(F1)-filtered,_13C(F2)-filtered_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C(F1)-filtered, 13C(F2)-filtered 1H-1H NOESY' _Sample_label $sample_D2O save_ save_2D_13C(F2)-edited_1H-1H_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C(F2)-edited 1H-1H NOESY aromatic' _Sample_label $sample_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 125 . mM pH 5.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_H2O $sample_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 3 HIS HA H 4.59 0.02 1 2 0 3 HIS C C 174 0.3 1 3 0 3 HIS CA C 55.3 0.3 1 4 0 3 HIS CB C 29.3 0.3 1 5 1 4 MET H H 8.31 0.02 1 6 1 4 MET HA H 4.34 0.02 1 7 1 4 MET HG2 H 2.41 0.02 2 8 1 4 MET HG3 H 2.36 0.02 2 9 1 4 MET C C 175.6 0.3 1 10 1 4 MET CA C 55.6 0.3 1 11 1 4 MET CB C 32.8 0.3 1 12 1 4 MET CG C 31.7 0.3 1 13 1 4 MET N N 122.4 0.3 1 14 2 5 VAL H H 8.18 0.02 1 15 2 5 VAL HA H 3.96 0.02 1 16 2 5 VAL HB H 1.87 0.02 1 17 2 5 VAL C C 175.6 0.3 1 18 2 5 VAL CA C 62.3 0.3 1 19 2 5 VAL CB C 32.3 0.3 1 20 2 5 VAL CG1 C 20.9 0.3 1 21 2 5 VAL CG2 C 20.7 0.3 1 22 2 5 VAL N N 123.2 0.3 1 23 3 6 ILE H H 8.23 0.02 1 24 3 6 ILE HA H 4.05 0.02 1 25 3 6 ILE HB H 1.73 0.02 1 26 3 6 ILE HG12 H 1.36 0.02 2 27 3 6 ILE HG13 H 1.06 0.02 2 28 3 6 ILE C C 175.8 0.3 1 29 3 6 ILE CA C 60.7 0.3 1 30 3 6 ILE CB C 38.3 0.3 1 31 3 6 ILE CG1 C 27.1 0.3 1 32 3 6 ILE CG2 C 17.3 0.3 1 33 3 6 ILE CD1 C 12.5 0.3 1 34 3 6 ILE N N 126.2 0.3 1 35 4 7 ARG H H 8.36 0.02 1 36 4 7 ARG HA H 4.18 0.02 1 37 4 7 ARG HG2 H 1.53 0.02 2 38 4 7 ARG HG3 H 1.47 0.02 2 39 4 7 ARG C C 175.9 0.3 1 40 4 7 ARG CA C 56 0.3 1 41 4 7 ARG CB C 30.7 0.3 1 42 4 7 ARG CG C 27.1 0.3 1 43 4 7 ARG CD C 43.2 0.3 1 44 4 7 ARG N N 126.1 0.3 1 45 5 8 GLU H H 8.4 0.02 1 46 5 8 GLU HA H 4.14 0.02 1 47 5 8 GLU HB2 H 1.95 0.02 2 48 5 8 GLU HB3 H 1.83 0.02 2 49 5 8 GLU C C 176.1 0.3 1 50 5 8 GLU CA C 56.6 0.3 1 51 5 8 GLU CB C 30.3 0.3 1 52 5 8 GLU CG C 36 0.3 1 53 5 8 GLU N N 122.2 0.3 1 54 6 9 SER H H 8.27 0.02 1 55 6 9 SER HA H 4.35 0.02 1 56 6 9 SER C C 174.3 0.3 1 57 6 9 SER CA C 58.2 0.3 1 58 6 9 SER CB C 63.8 0.3 1 59 6 9 SER N N 116.2 0.3 1 60 7 10 VAL H H 7.84 0.02 1 61 7 10 VAL HA H 4.3 0.02 1 62 7 10 VAL HB H 2.13 0.02 1 63 7 10 VAL C C 175.5 0.3 1 64 7 10 VAL CA C 61.7 0.3 1 65 7 10 VAL CB C 32.8 0.3 1 66 7 10 VAL CG1 C 20.8 0.3 1 67 7 10 VAL CG2 C 19.9 0.3 1 68 7 10 VAL N N 119.8 0.3 1 69 8 11 SER H H 8.53 0.02 1 70 8 11 SER HA H 4.24 0.02 1 71 8 11 SER HB2 H 3.96 0.02 2 72 8 11 SER HB3 H 3.53 0.02 2 73 8 11 SER C C 172.5 0.3 1 74 8 11 SER CA C 58.5 0.3 1 75 8 11 SER CB C 63.6 0.3 1 76 8 11 SER N N 117.8 0.3 1 77 9 12 ARG H H 7.35 0.02 1 78 9 12 ARG HA H 5.5 0.02 1 79 9 12 ARG HG2 H 1.43 0.02 2 80 9 12 ARG HG3 H 1.34 0.02 2 81 9 12 ARG C C 175 0.3 1 82 9 12 ARG CA C 54.3 0.3 1 83 9 12 ARG CB C 33.4 0.3 1 84 9 12 ARG CG C 28.2 0.3 1 85 9 12 ARG CD C 43.7 0.3 1 86 9 12 ARG N N 123 0.3 1 87 10 13 ILE H H 8.83 0.02 1 88 10 13 ILE HA H 4.82 0.02 1 89 10 13 ILE HB H 1.69 0.02 1 90 10 13 ILE HG12 H 1.08 0.02 2 91 10 13 ILE HG13 H 0.85 0.02 2 92 10 13 ILE C C 173 0.3 1 93 10 13 ILE CA C 59.4 0.3 1 94 10 13 ILE CB C 40.9 0.3 1 95 10 13 ILE CG1 C 24 0.3 1 96 10 13 ILE CG2 C 18.4 0.3 1 97 10 13 ILE CD1 C 14.5 0.3 1 98 10 13 ILE N N 114 0.3 1 99 11 14 TYR H H 8.69 0.02 1 100 11 14 TYR HA H 4.93 0.02 1 101 11 14 TYR HB2 H 2.62 0.02 2 102 11 14 TYR HB3 H 2.56 0.02 2 103 11 14 TYR HD2 H 6.05 0.02 1 104 11 14 TYR HE2 H 5.82 0.02 1 105 11 14 TYR C C 173 0.3 1 106 11 14 TYR CA C 56 0.3 1 107 11 14 TYR CB C 40.9 0.3 1 108 11 14 TYR CD2 C 132.5 0.3 1 109 11 14 TYR CE2 C 117.8 0.3 1 110 11 14 TYR N N 123.4 0.3 1 111 12 15 VAL H H 8.37 0.02 1 112 12 15 VAL HA H 4.56 0.02 1 113 12 15 VAL HB H 1.51 0.02 1 114 12 15 VAL C C 174.1 0.3 1 115 12 15 VAL CA C 60.2 0.3 1 116 12 15 VAL CB C 33.4 0.3 1 117 12 15 VAL CG1 C 20.7 0.3 1 118 12 15 VAL CG2 C 22.5 0.3 1 119 12 15 VAL N N 126.3 0.3 1 120 13 16 GLY H H 9.35 0.02 1 121 13 16 GLY HA2 H 4.42 0.02 2 122 13 16 GLY HA3 H 3.48 0.02 2 123 13 16 GLY C C 173.1 0.3 1 124 13 16 GLY CA C 43.3 0.3 1 125 13 16 GLY N N 113 0.3 1 126 14 17 ASN H H 8.8 0.02 1 127 14 17 ASN HA H 4.28 0.02 1 128 14 17 ASN HB2 H 3.63 0.02 2 129 14 17 ASN HB3 H 2.46 0.02 2 130 14 17 ASN C C 175.8 0.3 1 131 14 17 ASN CA C 53.6 0.3 1 132 14 17 ASN CB C 37.7 0.3 1 133 14 17 ASN N N 113.9 0.3 1 134 15 18 LEU H H 7.15 0.02 1 135 15 18 LEU HA H 4.99 0.02 1 136 15 18 LEU HB2 H 1.15 0.02 2 137 15 18 LEU HB3 H 0.98 0.02 2 138 15 18 LEU CA C 55.6 0.3 1 139 15 18 LEU CB C 41.6 0.3 1 140 15 18 LEU CD1 C 26.7 0.3 1 141 15 18 LEU N N 115.8 0.3 1 142 16 19 PRO HA H 4.07 0.02 1 143 16 19 PRO HB2 H 2.33 0.02 2 144 16 19 PRO HB3 H 1.96 0.02 2 145 16 19 PRO HG2 H 1.28 0.02 2 146 16 19 PRO HG3 H 1.24 0.02 2 147 16 19 PRO HD2 H 3.68 0.02 2 148 16 19 PRO HD3 H 3.17 0.02 2 149 16 19 PRO C C 171.48 0.3 1 150 16 19 PRO CA C 62.5 0.3 1 151 16 19 PRO CB C 32 0.3 1 152 16 19 PRO CG C 28.9 0.3 1 153 16 19 PRO CD C 50 0.3 1 154 17 20 SER H H 8.47 0.02 1 155 17 20 SER HA H 4.3 0.02 1 156 17 20 SER C C 174.2 0.3 1 157 17 20 SER CA C 58.2 0.3 1 158 17 20 SER CB C 63.9 0.3 1 159 17 20 SER N N 115.2 0.3 1 160 18 21 HIS H H 8.54 0.02 1 161 18 21 HIS HA H 4.55 0.02 1 162 18 21 HIS HB2 H 3.13 0.02 2 163 18 21 HIS HB3 H 3.03 0.02 2 164 18 21 HIS C C 175.1 0.3 1 165 18 21 HIS CA C 55.5 0.3 1 166 18 21 HIS CB C 29.3 0.3 1 167 18 21 HIS N N 120.8 0.3 1 168 19 22 VAL H H 6.65 0.02 1 169 19 22 VAL HA H 4.26 0.02 1 170 19 22 VAL HB H 2.08 0.02 1 171 19 22 VAL C C 174 0.3 1 172 19 22 VAL CA C 61.9 0.3 1 173 19 22 VAL CB C 32.6 0.3 1 174 19 22 VAL CG1 C 22.2 0.3 1 175 19 22 VAL CG2 C 22.5 0.3 1 176 19 22 VAL N N 115.7 0.3 1 177 20 23 SER H H 8.93 0.02 1 178 20 23 SER HA H 4.71 0.02 1 179 20 23 SER HB2 H 4.22 0.02 2 180 20 23 SER HB3 H 3.92 0.02 2 181 20 23 SER C C 175.9 0.3 1 182 20 23 SER CA C 55.8 0.3 1 183 20 23 SER CB C 66.6 0.3 1 184 20 23 SER N N 118.8 0.3 1 185 21 24 SER H H 9.08 0.02 1 186 21 24 SER HA H 3.88 0.02 1 187 21 24 SER C C 176.2 0.3 1 188 21 24 SER CA C 62.3 0.3 1 189 21 24 SER CB C 66.8 0.3 1 190 21 24 SER N N 117.1 0.3 1 191 22 25 ARG H H 7.94 0.02 1 192 22 25 ARG HA H 3.99 0.02 1 193 22 25 ARG HB2 H 1.73 0.02 2 194 22 25 ARG HB3 H 1.63 0.02 2 195 22 25 ARG C C 177.9 0.3 1 196 22 25 ARG CA C 58.7 0.3 1 197 22 25 ARG CB C 29.6 0.3 1 198 22 25 ARG CG C 26.7 0.3 1 199 22 25 ARG CD C 43.2 0.3 1 200 22 25 ARG N N 121.2 0.3 1 201 23 26 ASP H H 7.48 0.02 1 202 23 26 ASP HA H 4.39 0.02 1 203 23 26 ASP HB2 H 2.99 0.02 2 204 23 26 ASP HB3 H 2.73 0.02 2 205 23 26 ASP C C 179.2 0.3 1 206 23 26 ASP CA C 57.3 0.3 1 207 23 26 ASP CB C 41 0.3 1 208 23 26 ASP N N 118.8 0.3 1 209 24 27 VAL H H 7.45 0.02 1 210 24 27 VAL HA H 3.37 0.02 1 211 24 27 VAL HB H 1.76 0.02 1 212 24 27 VAL C C 177.5 0.3 1 213 24 27 VAL CA C 66.9 0.3 1 214 24 27 VAL CB C 31.4 0.3 1 215 24 27 VAL CG1 C 24.3 0.3 1 216 24 27 VAL CG2 C 24.2 0.3 1 217 24 27 VAL N N 119.5 0.3 1 218 25 28 GLU H H 8.58 0.02 1 219 25 28 GLU HA H 3.57 0.02 1 220 25 28 GLU HB2 H 2.09 0.02 2 221 25 28 GLU HB3 H 1.97 0.02 2 222 25 28 GLU C C 178.4 0.3 1 223 25 28 GLU CA C 60.6 0.3 1 224 25 28 GLU CB C 29.6 0.3 1 225 25 28 GLU CG C 36.6 0.3 1 226 25 28 GLU N N 121.4 0.3 1 227 26 29 ASN H H 8.18 0.02 1 228 26 29 ASN HA H 4.32 0.02 1 229 26 29 ASN HB2 H 2.92 0.02 2 230 26 29 ASN HB3 H 2.8 0.02 2 231 26 29 ASN C C 177.4 0.3 1 232 26 29 ASN CA C 55.9 0.3 1 233 26 29 ASN CB C 37.9 0.3 1 234 26 29 ASN N N 114.8 0.3 1 235 27 30 GLU H H 7.34 0.02 1 236 27 30 GLU HA H 4.14 0.02 1 237 27 30 GLU HG2 H 1.78 0.02 2 238 27 30 GLU HG3 H 1.49 0.02 2 239 27 30 GLU C C 176.4 0.3 1 240 27 30 GLU CA C 57.4 0.3 1 241 27 30 GLU CB C 29.4 0.3 1 242 27 30 GLU CG C 34.5 0.3 1 243 27 30 GLU N N 118.9 0.3 1 244 28 31 PHE H H 7.66 0.02 1 245 28 31 PHE HA H 4.55 0.02 1 246 28 31 PHE HB2 H 3.42 0.02 2 247 28 31 PHE HB3 H 2.61 0.02 2 248 28 31 PHE HD1 H 7.42 0.02 1 249 28 31 PHE HE1 H 6.71 0.02 1 250 28 31 PHE C C 176.3 0.3 1 251 28 31 PHE CA C 60 0.3 1 252 28 31 PHE CB C 40.8 0.3 1 253 28 31 PHE CD1 C 131.9 0.3 1 254 28 31 PHE CE1 C 130 0.3 1 255 28 31 PHE N N 114.1 0.3 1 256 29 32 ARG H H 8.12 0.02 1 257 29 32 ARG HA H 4.41 0.02 1 258 29 32 ARG HB2 H 2.02 0.02 2 259 29 32 ARG HB3 H 1.82 0.02 2 260 29 32 ARG HG2 H 1.74 0.02 2 261 29 32 ARG HG3 H 1.58 0.02 2 262 29 32 ARG C C 177.1 0.3 1 263 29 32 ARG CA C 58.2 0.3 1 264 29 32 ARG CB C 29.3 0.3 1 265 29 32 ARG CG C 27 0.3 1 266 29 32 ARG CD C 43.6 0.3 1 267 29 32 ARG N N 121.7 0.3 1 268 30 33 LYS H H 7.63 0.02 1 269 30 33 LYS HA H 3.83 0.02 1 270 30 33 LYS HB2 H 1.35 0.02 2 271 30 33 LYS HB3 H 1.11 0.02 2 272 30 33 LYS HG2 H 0.73 0.02 2 273 30 33 LYS HG3 H 0.26 0.02 2 274 30 33 LYS C C 177.1 0.3 1 275 30 33 LYS CA C 57.8 0.3 1 276 30 33 LYS CB C 31.1 0.3 1 277 30 33 LYS CG C 23 0.3 1 278 30 33 LYS CD C 29.8 0.3 1 279 30 33 LYS CE C 41.6 0.3 1 280 30 33 LYS N N 117.2 0.3 1 281 31 34 TYR H H 7.41 0.02 1 282 31 34 TYR HA H 4.15 0.02 1 283 31 34 TYR HB2 H 3.13 0.02 2 284 31 34 TYR HB3 H 2.71 0.02 2 285 31 34 TYR HD1 H 7.3 0.02 1 286 31 34 TYR HE1 H 6.35 0.02 1 287 31 34 TYR C C 174.4 0.3 1 288 31 34 TYR CA C 59.9 0.3 1 289 31 34 TYR CB C 37.9 0.3 1 290 31 34 TYR CD1 C 132.9 0.3 1 291 31 34 TYR CE1 C 117.7 0.3 1 292 31 34 TYR N N 117.1 0.3 1 293 32 35 GLY H H 7.24 0.02 1 294 32 35 GLY HA2 H 4.48 0.02 2 295 32 35 GLY HA3 H 3.64 0.02 2 296 32 35 GLY C C 176.75 0.3 1 297 32 35 GLY CA C 44.5 0.3 1 298 32 35 GLY N N 104.1 0.3 1 299 33 36 ASN H H 8.46 0.02 1 300 33 36 ASN HA H 4.44 0.02 1 301 33 36 ASN HB2 H 2.69 0.02 2 302 33 36 ASN HB3 H 2.65 0.02 2 303 33 36 ASN C C 175.5 0.3 1 304 33 36 ASN CA C 54.3 0.3 1 305 33 36 ASN CB C 38.4 0.3 1 306 33 36 ASN N N 115.3 0.3 1 307 34 37 ILE H H 8.05 0.02 1 308 34 37 ILE HA H 3.79 0.02 1 309 34 37 ILE HB H 1.42 0.02 1 310 34 37 ILE C C 175.6 0.3 1 311 34 37 ILE CA C 61.3 0.3 1 312 34 37 ILE CB C 40 0.3 1 313 34 37 ILE CG1 C 28.1 0.3 1 314 34 37 ILE CG2 C 20.2 0.3 1 315 34 37 ILE CD1 C 17.6 0.3 1 316 34 37 ILE N N 126.7 0.3 1 317 35 38 LEU H H 8.78 0.02 1 318 35 38 LEU HA H 4.16 0.02 1 319 35 38 LEU HG H 1.27 0.02 1 320 35 38 LEU C C 177.2 0.3 1 321 35 38 LEU CA C 55.5 0.3 1 322 35 38 LEU CB C 42.7 0.3 1 323 35 38 LEU CG C 27.2 0.3 1 324 35 38 LEU CD1 C 25.8 0.3 1 325 35 38 LEU CD2 C 22.2 0.3 1 326 35 38 LEU N N 127.4 0.3 1 327 36 39 LYS H H 7.11 0.02 1 328 36 39 LYS HA H 4.24 0.02 1 329 36 39 LYS HB2 H 1.56 0.02 2 330 36 39 LYS HB3 H 1.52 0.02 2 331 36 39 LYS C C 173.6 0.3 1 332 36 39 LYS CA C 55.9 0.3 1 333 36 39 LYS CB C 36.6 0.3 1 334 36 39 LYS CG C 24.7 0.3 1 335 36 39 LYS CD C 28.8 0.3 1 336 36 39 LYS CE C 42.1 0.3 1 337 36 39 LYS N N 117 0.3 1 338 37 40 CYS H H 8.61 0.02 1 339 37 40 CYS HA H 4.7 0.02 1 340 37 40 CYS HB2 H 2.79 0.02 2 341 37 40 CYS HB3 H 2.23 0.02 2 342 37 40 CYS C C 171.6 0.3 1 343 37 40 CYS CA C 57.9 0.3 1 344 37 40 CYS CB C 27.1 0.3 1 345 37 40 CYS N N 125.4 0.3 1 346 38 41 ASP H H 8.29 0.02 1 347 38 41 ASP HA H 4.95 0.02 1 348 38 41 ASP HB2 H 2.57 0.02 2 349 38 41 ASP HB3 H 2.4 0.02 2 350 38 41 ASP C C 174.3 0.3 1 351 38 41 ASP CA C 53.2 0.3 1 352 38 41 ASP CB C 44.3 0.3 1 353 38 41 ASP N N 128.2 0.3 1 354 39 42 VAL H H 8.38 0.02 1 355 39 42 VAL HA H 4.3 0.02 1 356 39 42 VAL HB H 1.69 0.02 1 357 39 42 VAL C C 175 0.3 1 358 39 42 VAL CA C 61.7 0.3 1 359 39 42 VAL CB C 33.1 0.3 1 360 39 42 VAL CG1 C 22.5 0.3 1 361 39 42 VAL CG2 C 21.1 0.3 1 362 39 42 VAL N N 123.5 0.3 1 363 40 43 LYS H H 8.68 0.02 1 364 40 43 LYS HA H 4.32 0.02 1 365 40 43 LYS HB2 H 1.19 0.02 2 366 40 43 LYS HB3 H 0.32 0.02 2 367 40 43 LYS C C 173.7 0.3 1 368 40 43 LYS CA C 53.9 0.3 1 369 40 43 LYS CB C 35.5 0.3 1 370 40 43 LYS CG C 24.8 0.3 1 371 40 43 LYS CD C 28.8 0.3 1 372 40 43 LYS CE C 42 0.3 1 373 40 43 LYS N N 129.1 0.3 1 374 41 44 LYS H H 7.9 0.02 1 375 41 44 LYS HA H 4.98 0.02 1 376 41 44 LYS HB2 H 1.71 0.02 2 377 41 44 LYS HB3 H 1.54 0.02 2 378 41 44 LYS C C 177.8 0.3 1 379 41 44 LYS CA C 54.6 0.3 1 380 41 44 LYS CB C 35 0.3 1 381 41 44 LYS CG C 25 0.3 1 382 41 44 LYS CD C 28.5 0.3 1 383 41 44 LYS CE C 42.4 0.3 1 384 41 44 LYS N N 117.3 0.3 1 385 42 45 THR H H 8.73 0.02 1 386 42 45 THR HA H 4.68 0.02 1 387 42 45 THR HB H 4.59 0.02 1 388 42 45 THR C C 176.9 0.3 1 389 42 45 THR CA C 60.2 0.3 1 390 42 45 THR CB C 71.6 0.3 1 391 42 45 THR CG2 C 21.9 0.3 1 392 42 45 THR N N 113.2 0.3 1 393 43 46 VAL H H 8.73 0.02 1 394 43 46 VAL HA H 3.92 0.02 1 395 43 46 VAL HB H 2.14 0.02 1 396 43 46 VAL C C 177 0.3 1 397 43 46 VAL CA C 64.7 0.3 1 398 43 46 VAL CB C 31.8 0.3 1 399 43 46 VAL CG1 C 24 0.3 1 400 43 46 VAL CG2 C 20.9 0.3 1 401 43 46 VAL N N 120 0.3 1 402 44 47 SER H H 7.76 0.02 1 403 44 47 SER HA H 4.36 0.02 1 404 44 47 SER C C 174.8 0.3 1 405 44 47 SER CA C 58.4 0.3 1 406 44 47 SER CB C 63.5 0.3 1 407 44 47 SER N N 113.4 0.3 1 408 45 48 GLY H H 7.82 0.02 1 409 45 48 GLY HA2 H 4.2 0.02 2 410 45 48 GLY HA3 H 3.65 0.02 2 411 45 48 GLY C C 173.5 0.3 1 412 45 48 GLY CA C 45.3 0.3 1 413 45 48 GLY N N 110.2 0.3 1 414 46 49 ALA H H 7.44 0.02 1 415 46 49 ALA HA H 4.39 0.02 1 416 46 49 ALA C C 176.1 0.3 1 417 46 49 ALA CA C 51.9 0.3 1 418 46 49 ALA CB C 19.8 0.3 1 419 46 49 ALA N N 123.9 0.3 1 420 47 50 ALA H H 8.35 0.02 1 421 47 50 ALA HA H 5.2 0.02 1 422 47 50 ALA C C 176.1 0.3 1 423 47 50 ALA CA C 50.9 0.3 1 424 47 50 ALA CB C 21.9 0.3 1 425 47 50 ALA N N 123.1 0.3 1 426 48 51 PHE H H 8.55 0.02 1 427 48 51 PHE HA H 5.03 0.02 1 428 48 51 PHE HB2 H 2.92 0.02 2 429 48 51 PHE HB3 H 2.65 0.02 2 430 48 51 PHE HD1 H 7.03 0.02 1 431 48 51 PHE HE1 H 6.59 0.02 1 432 48 51 PHE C C 171.6 0.3 1 433 48 51 PHE CA C 55.7 0.3 1 434 48 51 PHE CB C 41.2 0.3 1 435 48 51 PHE CD1 C 131.6 0.3 1 436 48 51 PHE CE1 C 132.8 0.3 1 437 48 51 PHE N N 118.7 0.3 1 438 49 52 ALA H H 9.24 0.02 1 439 49 52 ALA HA H 5.33 0.02 1 440 49 52 ALA C C 175.5 0.3 1 441 49 52 ALA CA C 49.3 0.3 1 442 49 52 ALA CB C 23.7 0.3 1 443 49 52 ALA N N 120.4 0.3 1 444 50 53 PHE H H 7.92 0.02 1 445 50 53 PHE HA H 5.6 0.02 1 446 50 53 PHE HD1 H 7.29 0.02 1 447 50 53 PHE HE1 H 7.13 0.02 1 448 50 53 PHE C C 176 0.3 1 449 50 53 PHE CA C 56.5 0.3 1 450 50 53 PHE CB C 42.2 0.3 1 451 50 53 PHE CD1 C 131.9 0.3 1 452 50 53 PHE CE1 C 131.6 0.3 1 453 50 53 PHE N N 115 0.3 1 454 51 54 ILE H H 8.49 0.02 1 455 51 54 ILE HA H 4.45 0.02 1 456 51 54 ILE HB H 1.15 0.02 1 457 51 54 ILE HG12 H 0.96 0.02 2 458 51 54 ILE HG13 H 0.51 0.02 2 459 51 54 ILE C C 173.7 0.3 1 460 51 54 ILE CA C 60.2 0.3 1 461 51 54 ILE CB C 40.7 0.3 1 462 51 54 ILE CG1 C 27.2 0.3 1 463 51 54 ILE CG2 C 18.3 0.3 1 464 51 54 ILE CD1 C 14.5 0.3 1 465 51 54 ILE N N 123 0.3 1 466 52 55 GLU H H 8.61 0.02 1 467 52 55 GLU HA H 4.77 0.02 1 468 52 55 GLU HB2 H 1.8 0.02 2 469 52 55 GLU HB3 H 1.64 0.02 2 470 52 55 GLU HG2 H 1.99 0.02 2 471 52 55 GLU HG3 H 1.88 0.02 2 472 52 55 GLU C C 175.3 0.3 1 473 52 55 GLU CA C 54.7 0.3 1 474 52 55 GLU CB C 31.5 0.3 1 475 52 55 GLU N N 126.6 0.3 1 476 53 56 PHE H H 8.8 0.02 1 477 53 56 PHE HA H 4.8 0.02 1 478 53 56 PHE HB2 H 3.65 0.02 2 479 53 56 PHE HB3 H 2.75 0.02 2 480 53 56 PHE HD2 H 7.28 0.02 1 481 53 56 PHE HE2 H 7.18 0.02 1 482 53 56 PHE C C 175.4 0.3 1 483 53 56 PHE CA C 58.2 0.3 1 484 53 56 PHE CB C 40.9 0.3 1 485 53 56 PHE CD2 C 131.9 0.3 1 486 53 56 PHE CE2 C 131.9 0.3 1 487 53 56 PHE N N 126.1 0.3 1 488 54 57 GLU H H 8.16 0.02 1 489 54 57 GLU HA H 3.93 0.02 1 490 54 57 GLU HG2 H 2.25 0.02 2 491 54 57 GLU HG3 H 2.18 0.02 2 492 54 57 GLU C C 175.3 0.3 1 493 54 57 GLU CA C 59.1 0.3 1 494 54 57 GLU CB C 30.8 0.3 1 495 54 57 GLU CG C 36.4 0.3 1 496 54 57 GLU N N 120.7 0.3 1 497 55 58 ASP H H 8.74 0.02 1 498 55 58 ASP HA H 4.92 0.02 1 499 55 58 ASP HB2 H 2.87 0.02 2 500 55 58 ASP HB3 H 2.44 0.02 2 501 55 58 ASP C C 176.4 0.3 1 502 55 58 ASP CA C 52.4 0.3 1 503 55 58 ASP CB C 44.4 0.3 1 504 55 58 ASP N N 117.9 0.3 1 505 56 59 ALA H H 8.8 0.02 1 506 56 59 ALA HA H 3.83 0.02 1 507 56 59 ALA C C 179.8 0.3 1 508 56 59 ALA CA C 55.2 0.3 1 509 56 59 ALA CB C 18.9 0.3 1 510 56 59 ALA N N 128.9 0.3 1 511 57 60 ARG H H 8.95 0.02 1 512 57 60 ARG HA H 3.89 0.02 1 513 57 60 ARG C C 178 0.3 1 514 57 60 ARG CA C 58.9 0.3 1 515 57 60 ARG CB C 29.3 0.3 1 516 57 60 ARG CG C 26.7 0.3 1 517 57 60 ARG CD C 43.3 0.3 1 518 57 60 ARG N N 119.2 0.3 1 519 58 61 ASP H H 7.02 0.02 1 520 58 61 ASP HA H 4.09 0.02 1 521 58 61 ASP HB2 H 2.67 0.02 2 522 58 61 ASP HB3 H 2.3 0.02 2 523 58 61 ASP C C 176.7 0.3 1 524 58 61 ASP CA C 56.5 0.3 1 525 58 61 ASP CB C 39.9 0.3 1 526 58 61 ASP N N 120.9 0.3 1 527 59 62 ALA H H 6.44 0.02 1 528 59 62 ALA HA H 3.08 0.02 1 529 59 62 ALA C C 178.1 0.3 1 530 59 62 ALA CA C 54.3 0.3 1 531 59 62 ALA CB C 18.4 0.3 1 532 59 62 ALA N N 119.7 0.3 1 533 60 63 ALA H H 7.33 0.02 1 534 60 63 ALA HA H 3.83 0.02 1 535 60 63 ALA C C 180.9 0.3 1 536 60 63 ALA CA C 54.9 0.3 1 537 60 63 ALA CB C 17.7 0.3 1 538 60 63 ALA N N 117.6 0.3 1 539 61 64 ASP H H 7.59 0.02 1 540 61 64 ASP HA H 4.21 0.02 1 541 61 64 ASP HB2 H 2.83 0.02 2 542 61 64 ASP HB3 H 2.61 0.02 2 543 61 64 ASP C C 176.7 0.3 1 544 61 64 ASP CA C 57.1 0.3 1 545 61 64 ASP CB C 40.1 0.3 1 546 61 64 ASP N N 120.1 0.3 1 547 62 65 ALA H H 7.44 0.02 1 548 62 65 ALA HA H 2.42 0.02 1 549 62 65 ALA C C 179.3 0.3 1 550 62 65 ALA CA C 54.6 0.3 1 551 62 65 ALA CB C 19.1 0.3 1 552 62 65 ALA N N 122.2 0.3 1 553 63 66 ILE H H 7.54 0.02 1 554 63 66 ILE HA H 3.24 0.02 1 555 63 66 ILE HB H 1.59 0.02 1 556 63 66 ILE C C 177.8 0.3 1 557 63 66 ILE CA C 65.6 0.3 1 558 63 66 ILE CB C 38.9 0.3 1 559 63 66 ILE CG1 C 29.9 0.3 1 560 63 66 ILE CG2 C 18.2 0.3 1 561 63 66 ILE CD1 C 17.1 0.3 1 562 63 66 ILE N N 116.7 0.3 1 563 64 67 LYS H H 7.49 0.02 1 564 64 67 LYS HA H 3.9 0.02 1 565 64 67 LYS HG2 H 1.42 0.02 2 566 64 67 LYS HG3 H 1.34 0.02 2 567 64 67 LYS HD2 H 1.75 0.02 2 568 64 67 LYS HD3 H 1.63 0.02 2 569 64 67 LYS C C 178.9 0.3 1 570 64 67 LYS CA C 58.8 0.3 1 571 64 67 LYS CB C 32.6 0.3 1 572 64 67 LYS CG C 24.6 0.3 1 573 64 67 LYS CD C 29.7 0.3 1 574 64 67 LYS CE C 42.1 0.3 1 575 64 67 LYS N N 117.4 0.3 1 576 65 68 GLU H H 7.96 0.02 1 577 65 68 GLU HA H 4.16 0.02 1 578 65 68 GLU HG2 H 2.44 0.02 2 579 65 68 GLU HG3 H 2.2 0.02 2 580 65 68 GLU C C 178.3 0.3 1 581 65 68 GLU CA C 58.3 0.3 1 582 65 68 GLU CB C 30.7 0.3 1 583 65 68 GLU CG C 37.2 0.3 1 584 65 68 GLU N N 113.8 0.3 1 585 66 69 LYS H H 8.05 0.02 1 586 66 69 LYS HA H 4.47 0.02 1 587 66 69 LYS C C 177.5 0.3 1 588 66 69 LYS CA C 54.4 0.3 1 589 66 69 LYS CB C 33 0.3 1 590 66 69 LYS CG C 23.8 0.3 1 591 66 69 LYS CD C 28 0.3 1 592 66 69 LYS CE C 41.9 0.3 1 593 66 69 LYS N N 114.7 0.3 1 594 67 70 ASP H H 7.62 0.02 1 595 67 70 ASP HA H 4.22 0.02 1 596 67 70 ASP HB2 H 3.25 0.02 2 597 67 70 ASP HB3 H 2.59 0.02 2 598 67 70 ASP C C 177.7 0.3 1 599 67 70 ASP CA C 58.4 0.3 1 600 67 70 ASP CB C 41.4 0.3 1 601 67 70 ASP N N 118.8 0.3 1 602 68 71 GLY H H 8.47 0.02 1 603 68 71 GLY HA2 H 4.17 0.02 2 604 68 71 GLY HA3 H 3.64 0.02 2 605 68 71 GLY C C 173.8 0.3 1 606 68 71 GLY CA C 45.9 0.3 1 607 68 71 GLY N N 115.6 0.3 1 608 69 72 CYS H H 7.89 0.02 1 609 69 72 CYS HA H 4.16 0.02 1 610 69 72 CYS HB2 H 2.98 0.02 2 611 69 72 CYS HB3 H 2.94 0.02 2 612 69 72 CYS C C 172.6 0.3 1 613 69 72 CYS CA C 58 0.3 1 614 69 72 CYS CB C 28.7 0.3 1 615 69 72 CYS N N 119.2 0.3 1 616 70 73 ASP H H 8.36 0.02 1 617 70 73 ASP HA H 4.83 0.02 1 618 70 73 ASP HB2 H 2.48 0.02 2 619 70 73 ASP HB3 H 2.38 0.02 2 620 70 73 ASP C C 176.4 0.3 1 621 70 73 ASP CA C 54.7 0.3 1 622 70 73 ASP CB C 42.7 0.3 1 623 70 73 ASP N N 122.2 0.3 1 624 71 74 PHE H H 9.39 0.02 1 625 71 74 PHE HA H 4.6 0.02 1 626 71 74 PHE HB2 H 2.98 0.02 2 627 71 74 PHE HB3 H 2.73 0.02 2 628 71 74 PHE C C 173.6 0.3 1 629 71 74 PHE CA C 56.8 0.3 1 630 71 74 PHE CB C 40.7 0.3 1 631 71 74 PHE CD1 C 131.6 0.3 1 632 71 74 PHE CE1 C 129.3 0.3 1 633 71 74 PHE N N 127.6 0.3 1 634 72 75 GLU H H 8.94 0.02 1 635 72 75 GLU HA H 3.54 0.02 1 636 72 75 GLU HG2 H 1.6 0.02 2 637 72 75 GLU HG3 H 1.37 0.02 2 638 72 75 GLU C C 175.5 0.3 1 639 72 75 GLU CA C 56.7 0.3 1 640 72 75 GLU CB C 27.3 0.3 1 641 72 75 GLU CG C 35 0.3 1 642 72 75 GLU N N 123.9 0.3 1 643 73 76 GLY H H 8.35 0.02 1 644 73 76 GLY HA2 H 4.19 0.02 2 645 73 76 GLY HA3 H 3.65 0.02 2 646 73 76 GLY C C 174.1 0.3 1 647 73 76 GLY CA C 45.6 0.3 1 648 73 76 GLY N N 105.2 0.3 1 649 74 77 ASN H H 7.74 0.02 1 650 74 77 ASN HA H 4.76 0.02 1 651 74 77 ASN HB2 H 2.92 0.02 2 652 74 77 ASN HB3 H 2.78 0.02 2 653 74 77 ASN C C 174 0.3 1 654 74 77 ASN CA C 50.9 0.3 1 655 74 77 ASN CB C 39.7 0.3 1 656 74 77 ASN N N 121 0.3 1 657 75 78 LYS H H 8.38 0.02 1 658 75 78 LYS HA H 4.47 0.02 1 659 75 78 LYS HB2 H 1.63 0.02 2 660 75 78 LYS HB3 H 1.5 0.02 2 661 75 78 LYS C C 176.9 0.3 1 662 75 78 LYS CA C 55.3 0.3 1 663 75 78 LYS CB C 31.9 0.3 1 664 75 78 LYS CG C 24.5 0.3 1 665 75 78 LYS CD C 28.9 0.3 1 666 75 78 LYS CE C 41.9 0.3 1 667 75 78 LYS N N 121.4 0.3 1 668 76 79 LEU H H 8.95 0.02 1 669 76 79 LEU HA H 4.43 0.02 1 670 76 79 LEU HG H 1.15 0.02 1 671 76 79 LEU C C 177.6 0.3 1 672 76 79 LEU CA C 55.3 0.3 1 673 76 79 LEU CB C 43.1 0.3 1 674 76 79 LEU CD1 C 21.5 0.3 1 675 76 79 LEU CD2 C 19.8 0.3 1 676 76 79 LEU N N 127.4 0.3 1 677 77 80 ARG H H 7.53 0.02 1 678 77 80 ARG HA H 4.9 0.02 1 679 77 80 ARG HD2 H 3.24 0.02 2 680 77 80 ARG HD3 H 3.12 0.02 2 681 77 80 ARG C C 174.7 0.3 1 682 77 80 ARG CA C 54 0.3 1 683 77 80 ARG CB C 32.3 0.3 1 684 77 80 ARG CG C 26.8 0.3 1 685 77 80 ARG CD C 43.1 0.3 1 686 77 80 ARG N N 121.8 0.3 1 687 78 81 VAL H H 9.66 0.02 1 688 78 81 VAL HA H 5.28 0.02 1 689 78 81 VAL HB H 1.82 0.02 1 690 78 81 VAL C C 174.2 0.3 1 691 78 81 VAL CA C 61.2 0.3 1 692 78 81 VAL CB C 33.4 0.3 1 693 78 81 VAL CG1 C 24.1 0.3 1 694 78 81 VAL CG2 C 22.4 0.3 1 695 78 81 VAL N N 127 0.3 1 696 79 82 GLU H H 8.98 0.02 1 697 79 82 GLU HA H 4.71 0.02 1 698 79 82 GLU HB2 H 2.05 0.02 2 699 79 82 GLU HB3 H 1.84 0.02 2 700 79 82 GLU HG2 H 2.12 0.02 2 701 79 82 GLU HG3 H 1.93 0.02 2 702 79 82 GLU C C 174.6 0.3 1 703 79 82 GLU CA C 53.9 0.3 1 704 79 82 GLU CB C 34.4 0.3 1 705 79 82 GLU CG C 34.5 0.3 1 706 79 82 GLU N N 121.9 0.3 1 707 80 83 VAL H H 8.41 0.02 1 708 80 83 VAL HA H 4.37 0.02 1 709 80 83 VAL HB H 1.96 0.02 1 710 80 83 VAL CA C 61 0.3 1 711 80 83 VAL CB C 32.1 0.3 1 712 80 83 VAL CG2 C 21.2 0.3 1 713 80 83 VAL N N 121.3 0.3 1 714 81 84 PRO HA H 4.26 0.02 1 715 81 84 PRO HB2 H 2.13 0.02 2 716 81 84 PRO HB3 H 1.8 0.02 2 717 81 84 PRO HG2 H 1.92 0.02 2 718 81 84 PRO HG3 H 1.73 0.02 2 719 81 84 PRO HD2 H 4.08 0.02 2 720 81 84 PRO HD3 H 3.64 0.02 2 721 81 84 PRO C C 176.1 0.3 1 722 81 84 PRO CA C 63.1 0.3 1 723 81 84 PRO CB C 32.1 0.3 1 724 81 84 PRO CG C 27.8 0.3 1 725 81 84 PRO CD C 50.9 0.3 1 726 82 85 PHE H H 8.15 0.02 1 727 82 85 PHE HA H 4.29 0.02 1 728 82 85 PHE HB2 H 2.96 0.02 2 729 82 85 PHE HB3 H 2.84 0.02 2 730 82 85 PHE HD2 H 7.07 0.02 1 731 82 85 PHE HE2 H 7.05 0.02 1 732 82 85 PHE C C 175.3 0.3 1 733 82 85 PHE CA C 58.1 0.3 1 734 82 85 PHE CB C 39.4 0.3 1 735 82 85 PHE CD2 C 131.2 0.3 1 736 82 85 PHE CE2 C 129.8 0.3 1 737 82 85 PHE N N 122.2 0.3 1 738 83 86 ASN H H 8.11 0.02 1 739 83 86 ASN HA H 4.44 0.02 1 740 83 86 ASN HB2 H 2.58 0.02 2 741 83 86 ASN HB3 H 2.49 0.02 2 742 83 86 ASN C C 174.1 0.3 1 743 83 86 ASN CA C 52.7 0.3 1 744 83 86 ASN CB C 38.7 0.3 1 745 83 86 ASN N N 120.8 0.3 1 746 84 87 ALA H H 8.02 0.02 1 747 84 87 ALA HA H 4.08 0.02 1 748 84 87 ALA C C 177.1 0.3 1 749 84 87 ALA CA C 52.4 0.3 1 750 84 87 ALA CB C 19.1 0.3 1 751 84 87 ALA N N 123.7 0.3 1 752 85 88 ARG H H 8.04 0.02 1 753 85 88 ARG HA H 4.15 0.02 1 754 85 88 ARG HB2 H 1.73 0.02 2 755 85 88 ARG HB3 H 1.62 0.02 2 756 85 88 ARG C C 175.2 0.3 1 757 85 88 ARG CA C 56 0.3 1 758 85 88 ARG CB C 30.8 0.3 1 759 85 88 ARG CG C 26.7 0.3 1 760 85 88 ARG CD C 43.4 0.3 1 761 85 88 ARG N N 120.2 0.3 1 762 86 89 GLU H H 7.86 0.02 1 763 86 89 GLU CA C 58 0.3 1 764 86 89 GLU CB C 30.9 0.3 1 765 86 89 GLU CG C 36.2 0.3 1 766 86 89 GLU N N 126.5 0.3 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_H2O $sample_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "RNA (5'-R(*AP*CP*AP*UP*CP*A)-3')" _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 1 101 1 A H1' H 5.918 0.02 1 2 101 1 A H2 H 7.627 0.02 1 3 101 1 A H2' H 4.384 0.02 1 4 101 1 A H3' H 4.319 0.02 1 5 101 1 A H4' H 4.022 0.02 1 6 101 1 A H5' H 3.571 0.02 1 7 101 1 A H5'' H 3.457 0.02 1 8 101 1 A H8 H 8.188 0.02 1 9 101 1 A C1' C 88.56 0.3 1 10 101 1 A C2 C 151.438 0.3 1 11 101 1 A C2' C 72.432 0.3 1 12 101 1 A C3' C 73.406 0.3 1 13 101 1 A C4' C 83.691 0.3 1 14 101 1 A C5' C 60.267 0.3 1 15 101 1 A C8 C 139.58 0.3 1 16 102 2 C H1' H 5.789 0.02 1 17 102 2 C H2' H 3.938 0.02 1 18 102 2 C H3' H 4.238 0.02 1 19 102 2 C H4' H 4.046 0.02 1 20 102 2 C H5 H 5.677 0.02 1 21 102 2 C H5' H 3.917 0.02 1 22 102 2 C H5'' H 3.754 0.02 1 23 102 2 C H6 H 7.692 0.02 1 24 102 2 C C1' C 88.853 0.3 1 25 102 2 C C2' C 72.683 0.3 1 26 102 2 C C3' C 72.546 0.3 1 27 102 2 C C4' C 81.11 0.3 1 28 102 2 C C5 C 94.886 0.3 1 29 102 2 C C5' C 63.943 0.3 1 30 102 2 C C6 C 139.659 0.3 1 31 103 3 A H1' H 5.863 0.02 1 32 103 3 A H2 H 7.602 0.02 1 33 103 3 A H2' H 4.259 0.02 1 34 103 3 A H3' H 4.159 0.02 1 35 103 3 A H4' H 3.98 0.02 1 36 103 3 A H5' H 3.776 0.02 1 37 103 3 A H5'' H 3.712 0.02 1 38 103 3 A H8 H 8.18 0.02 1 39 103 3 A C1' C 87.641 0.3 1 40 103 3 A C2 C 151.671 0.3 1 41 103 3 A C2' C 72.843 0.3 1 42 103 3 A C3' C 72.37 0.3 1 43 103 3 A C4' C 81.11 0.3 1 44 103 3 A C5' C 63.436 0.3 1 45 103 3 A C8 C 138.077 0.3 1 46 104 4 U H1' H 5.757 0.02 1 47 104 4 U H2' H 3.883 0.02 1 48 104 4 U H3' H 4.052 0.02 1 49 104 4 U H4' H 4.156 0.02 1 50 104 4 U H5 H 5.626 0.02 1 51 104 4 U H5' H 3.905 0.02 1 52 104 4 U H5'' H 3.702 0.02 1 53 104 4 U H6 H 7.447 0.02 1 54 104 4 U C1' C 88.521 0.3 1 55 104 4 U C2' C 72.272 0.3 1 56 104 4 U C3' C 71.803 0.3 1 57 104 4 U C4' C 81.13 0.3 1 58 104 4 U C5 C 100.84 0.3 1 59 104 4 U C5' C 63.141 0.3 1 60 104 4 U C6 C 139.147 0.3 1 61 105 5 C H1' H 5.708 0.02 1 62 105 5 C H2' H 3.865 0.02 1 63 105 5 C H3' H 4.114 0.02 1 64 105 5 C H4' H 3.895 0.02 1 65 105 5 C H5 H 5.559 0.02 1 66 105 5 C H5' H 3.843 0.02 1 67 105 5 C H5'' H 3.688 0.02 1 68 105 5 C H6 H 7.655 0.02 1 69 105 5 C C1' C 89.009 0.3 1 70 105 5 C C2' C 72.898 0.3 1 71 105 5 C C3' C 71.647 0.3 1 72 105 5 C C4' C 80.25 0.3 1 73 105 5 C C5 C 94.918 0.3 1 74 105 5 C C5' C 62.897 0.3 1 75 105 5 C C6 C 139.358 0.3 1 76 106 6 A H1' H 5.904 0.02 1 77 106 6 A H2 H 7.738 0.02 1 78 106 6 A H2' H 4.132 0.02 1 79 106 6 A H3' H 4.067 0.02 1 80 106 6 A H4' H 3.94 0.02 1 81 106 6 A H5' H 3.831 0.02 1 82 106 6 A H5'' H 3.738 0.02 1 83 106 6 A H8 H 8.295 0.02 1 84 106 6 A C1' C 86.691 0.3 1 85 106 6 A C2 C 152.025 0.3 1 86 106 6 A C2' C 74.501 0.3 1 87 106 6 A C3' C 69.515 0.3 1 88 106 6 A C4' C 82.948 0.3 1 89 106 6 A C5' C 64.021 0.3 1 90 106 6 A C8 C 138.457 0.3 1 stop_ save_