data_25436 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of hnRNP C RRM in complex with the 5'-AUUUUUC-3' RNA ; _BMRB_accession_number 25436 _BMRB_flat_file_name bmr25436.str _Entry_type original _Submission_date 2015-01-19 _Accession_date 2015-01-19 _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 Cienikova Zuzana . . 2 Damberger Fred F. . 3 Hall Jonathan . . 4 Allain Frederic H-T . 5 Maris Christophe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 664 "13C chemical shifts" 464 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-13 update author 'update ambiguity codes' 2015-02-23 original author 'original release' stop_ _Original_release_date 2015-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and mechanistic insights into poly(uridine) tract recognition by the hnRNP C RNA recognition motif. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25216038 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cienikova Zuzana . . 2 Damberger Fred F. . 3 Hall Jonathan . . 4 Allain Frederic H-T . 5 Maris Christophe . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 136 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14536 _Page_last 14544 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "hnRNP C RRM in complex with the 5'-AUUUUUC-3' RNA" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hnRNP_C $hnRNP_C "RNA (5'-R(*AP*UP*UP*UP*UP*UP*C)-3')" $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-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_hnRNP_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hnRNP_C _Molecular_mass 11292.014 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; ASNVTNKTDPRSMNSRVFIG NLNTLVVKKSDVEAIFSKYG KIVGCSVHKGFAFVQYVNER NARAAVAGEDGRMIAGQVLD INLAAEPKVNRGKAGVKRSA AEMYG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 SER 3 4 ASN 4 5 VAL 5 6 THR 6 7 ASN 7 8 LYS 8 9 THR 9 10 ASP 10 11 PRO 11 12 ARG 12 13 SER 13 14 MET 14 15 ASN 15 16 SER 16 17 ARG 17 18 VAL 18 19 PHE 19 20 ILE 20 21 GLY 21 22 ASN 22 23 LEU 23 24 ASN 24 25 THR 25 26 LEU 26 27 VAL 27 28 VAL 28 29 LYS 29 30 LYS 30 31 SER 31 32 ASP 32 33 VAL 33 34 GLU 34 35 ALA 35 36 ILE 36 37 PHE 37 38 SER 38 39 LYS 39 40 TYR 40 41 GLY 41 42 LYS 42 43 ILE 43 44 VAL 44 45 GLY 45 46 CYS 46 47 SER 47 48 VAL 48 49 HIS 49 50 LYS 50 51 GLY 51 52 PHE 52 53 ALA 53 54 PHE 54 55 VAL 55 56 GLN 56 57 TYR 57 58 VAL 58 59 ASN 59 60 GLU 60 61 ARG 61 62 ASN 62 63 ALA 63 64 ARG 64 65 ALA 65 66 ALA 66 67 VAL 67 68 ALA 68 69 GLY 69 70 GLU 70 71 ASP 71 72 GLY 72 73 ARG 73 74 MET 74 75 ILE 75 76 ALA 76 77 GLY 77 78 GLN 78 79 VAL 79 80 LEU 80 81 ASP 81 82 ILE 82 83 ASN 83 84 LEU 84 85 ALA 85 86 ALA 86 87 GLU 87 88 PRO 88 89 LYS 89 90 VAL 90 91 ASN 91 92 ARG 92 93 GLY 93 94 LYS 94 95 ALA 95 96 GLY 96 97 VAL 97 98 LYS 98 99 ARG 99 100 SER 100 101 ALA 101 102 ALA 102 103 GLU 103 104 MET 104 105 TYR 105 106 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 25469 entity_1 100.00 105 100.00 100.00 2.11e-68 PDB 2MXY "Solution Structure Of Hnrnp C Rrm In Complex With 5'-auuuuuc-3' Rna" 100.00 105 100.00 100.00 2.11e-68 PDB 2MZ1 "Solution Structure Of Hnrnp C Rrm In Complex With 5'-uuuuc-3' Rna" 100.00 105 100.00 100.00 2.11e-68 DBJ BAB27553 "unnamed protein product [Mus musculus]" 100.00 300 100.00 100.00 8.12e-68 DBJ BAB28370 "unnamed protein product [Mus musculus]" 100.00 300 100.00 100.00 8.12e-68 DBJ BAB31934 "unnamed protein product [Mus musculus]" 100.00 293 100.00 100.00 7.24e-68 DBJ BAC40233 "unnamed protein product [Mus musculus]" 100.00 313 100.00 100.00 7.97e-68 DBJ BAC40499 "unnamed protein product [Mus musculus]" 100.00 306 100.00 100.00 9.24e-68 EMBL CAD61934 "unnamed protein product [Homo sapiens]" 100.00 293 100.00 100.00 7.90e-68 EMBL CAD62326 "unnamed protein product [Homo sapiens]" 100.00 293 100.00 100.00 7.90e-68 EMBL CAH91328 "hypothetical protein [Pongo abelii]" 100.00 306 100.00 100.00 9.85e-68 GB AAA36576 "hnRNP C2 protein [Homo sapiens]" 100.00 303 100.00 100.00 1.44e-67 GB AAA52680 "C protein [Homo sapiens]" 100.00 290 100.00 100.00 1.22e-67 GB AAC61695 "heterogeneous nuclear ribonucleoprotein C [Oryctolagus cuniculus]" 100.00 306 100.00 100.00 8.66e-68 GB AAD03717 "heterogeneous nuclear ribonucleoprotein C1/C2 [Mus musculus]" 100.00 313 100.00 100.00 7.97e-68 GB AAH03394 "Heterogeneous nuclear ribonucleoprotein C (C1/C2) [Homo sapiens]" 100.00 293 100.00 100.00 7.90e-68 REF NP_001029567 "heterogeneous nuclear ribonucleoproteins C1/C2 [Bos taurus]" 100.00 294 100.00 100.00 8.86e-68 REF NP_001070910 "heterogeneous nuclear ribonucleoproteins C1/C2 isoform a [Homo sapiens]" 100.00 306 100.00 100.00 9.85e-68 REF NP_001070911 "heterogeneous nuclear ribonucleoproteins C1/C2 isoform b [Homo sapiens]" 100.00 293 100.00 100.00 7.90e-68 REF NP_001075507 "heterogeneous nuclear ribonucleoprotein C [Oryctolagus cuniculus]" 100.00 306 100.00 100.00 8.66e-68 REF NP_001125784 "heterogeneous nuclear ribonucleoprotein C [Pongo abelii]" 100.00 306 100.00 100.00 9.85e-68 SP G3V9R8 "RecName: Full=Heterogeneous nuclear ribonucleoprotein C; Short=hnRNP C; AltName: Full=hnRNP core protein C" 100.00 298 100.00 100.00 7.11e-68 SP O77768 "RecName: Full=Heterogeneous nuclear ribonucleoprotein C; Short=hnRNP C" 100.00 306 100.00 100.00 8.66e-68 SP P07910 "RecName: Full=Heterogeneous nuclear ribonucleoproteins C1/C2; Short=hnRNP C1/C2" 100.00 306 100.00 100.00 9.85e-68 SP Q5RA82 "RecName: Full=Heterogeneous nuclear ribonucleoprotein C; Short=hnRNP C" 100.00 306 100.00 100.00 9.85e-68 SP Q9Z204 "RecName: Full=Heterogeneous nuclear ribonucleoproteins C1/C2; Short=hnRNP C1/C2" 100.00 313 100.00 100.00 7.97e-68 TPG DAA25480 "TPA: heterogeneous nuclear ribonucleoprotein C [Bos taurus]" 100.00 294 100.00 100.00 8.86e-68 stop_ save_ save_RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') _Molecular_mass 2120.276 _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence ; AUUUUUC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 A 2 2 U 3 3 U 4 4 U 5 5 U 6 6 U 7 7 C 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 $hnRNP_C Human 9606 Eukaryota Metazoa Homo sapiens $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') 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 $hnRNP_C 'recombinant technology' . . . . pTYB11 $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') '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 $hnRNP_C 1.0 mM '[U-100% 15N]' $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hnRNP_C 1.0 mM '[U-100% 13C; U-100% 15N]' $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hnRNP_C 1.0 mM '[U-100% 13C; U-100% 15N]' $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hnRNP_C . mM 0.5 1.0 '[U-100% 15N]' $RNA_(5'-R(*AP*UP*UP*UP*UP*UP*C)-3') . mM 0.5 1.0 '[100% 13C5]-Ura' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 10 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details 'ff99SB force-field' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _Details 'with cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 700 _Details 'with cryoprobe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 500 _Details 'with cryoprobe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_edited-filtered_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C edited-filtered NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_edited-filtered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C edited-filtered NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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' 0.040 . M pH 6.5 . pH pressure 1 . atm temperature 293 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hnRNP_C _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 2 1 ALA HA H 4.113 0.002 1 2 2 1 ALA HB H 1.308 0.013 1 3 2 1 ALA CA C 51.305 0.014 1 4 2 1 ALA CB C 20.010 0.018 1 5 3 2 SER HA H 4.564 0.002 1 6 3 2 SER HB2 H 4.238 0.008 2 7 3 2 SER HB3 H 4.088 0.002 2 8 3 2 SER C C 173.407 0.007 1 9 3 2 SER CA C 58.309 0.020 1 10 3 2 SER CB C 63.980 0.025 1 11 4 3 ASN H H 8.783 0.004 1 12 4 3 ASN HA H 5.217 0.004 1 13 4 3 ASN HB2 H 3.202 0.003 2 14 4 3 ASN HB3 H 3.030 0.004 2 15 4 3 ASN HD21 H 7.405 0.003 1 16 4 3 ASN HD22 H 6.904 0.005 1 17 4 3 ASN C C 176.242 0.024 1 18 4 3 ASN CA C 53.035 0.030 1 19 4 3 ASN CB C 38.715 0.028 1 20 4 3 ASN N N 120.204 0.031 1 21 4 3 ASN ND2 N 112.131 0.029 1 22 5 4 VAL H H 8.326 0.007 1 23 5 4 VAL HA H 3.770 0.003 1 24 5 4 VAL HB H 2.115 0.002 1 25 5 4 VAL HG1 H 0.996 0.007 1 26 5 4 VAL HG2 H 0.996 0.007 1 27 5 4 VAL C C 177.222 0.018 1 28 5 4 VAL CA C 65.806 0.035 1 29 5 4 VAL CB C 30.855 0.040 1 30 5 4 VAL CG1 C 21.138 0.037 2 31 5 4 VAL CG2 C 21.061 0.050 2 32 5 4 VAL N N 122.598 0.020 1 33 6 5 THR H H 9.391 0.004 1 34 6 5 THR HA H 4.682 0.005 1 35 6 5 THR HB H 4.505 0.004 1 36 6 5 THR HG2 H 0.871 0.004 1 37 6 5 THR C C 174.349 0.002 1 38 6 5 THR CA C 60.542 0.030 1 39 6 5 THR CB C 69.771 0.013 1 40 6 5 THR CG2 C 20.481 0.038 1 41 6 5 THR N N 118.450 0.020 1 42 7 6 ASN H H 7.970 0.003 1 43 7 6 ASN HA H 4.555 0.005 1 44 7 6 ASN HB2 H 2.901 0.004 2 45 7 6 ASN HB3 H 2.626 0.007 2 46 7 6 ASN HD21 H 7.212 0.002 1 47 7 6 ASN HD22 H 6.497 0.004 1 48 7 6 ASN C C 176.863 0.000 1 49 7 6 ASN CA C 51.909 0.051 1 50 7 6 ASN CB C 38.059 0.056 1 51 7 6 ASN N N 120.847 0.023 1 52 7 6 ASN ND2 N 108.789 0.039 1 53 8 7 LYS H H 8.577 0.005 1 54 8 7 LYS HA H 4.254 0.004 1 55 8 7 LYS HB2 H 1.854 0.004 2 56 8 7 LYS HB3 H 1.917 0.003 2 57 8 7 LYS HG2 H 1.346 0.003 2 58 8 7 LYS HG3 H 1.433 0.006 2 59 8 7 LYS HD2 H 1.632 0.004 1 60 8 7 LYS HD3 H 1.632 0.004 1 61 8 7 LYS HE2 H 2.944 0.002 1 62 8 7 LYS HE3 H 2.944 0.002 1 63 8 7 LYS C C 180.141 0.009 1 64 8 7 LYS CA C 58.221 0.034 1 65 8 7 LYS CB C 32.290 0.044 1 66 8 7 LYS CG C 25.979 0.057 1 67 8 7 LYS CD C 28.876 0.042 1 68 8 7 LYS CE C 42.108 0.000 1 69 8 7 LYS N N 121.736 0.031 1 70 9 8 THR H H 8.695 0.003 1 71 9 8 THR HA H 4.467 0.002 1 72 9 8 THR HB H 4.551 0.004 1 73 9 8 THR HG2 H 1.090 0.003 1 74 9 8 THR C C 174.484 0.000 1 75 9 8 THR CA C 61.242 0.023 1 76 9 8 THR CB C 69.009 0.046 1 77 9 8 THR CG2 C 21.355 0.009 1 78 9 8 THR N N 110.800 0.026 1 79 10 9 ASP H H 7.908 0.003 1 80 10 9 ASP HA H 4.823 0.003 1 81 10 9 ASP HB2 H 2.832 0.004 2 82 10 9 ASP HB3 H 2.649 0.003 2 83 10 9 ASP C C 173.945 0.036 1 84 10 9 ASP CA C 52.486 0.037 1 85 10 9 ASP CB C 39.550 0.024 1 86 10 9 ASP N N 120.937 0.026 1 87 11 10 PRO HA H 4.150 0.003 1 88 11 10 PRO HB2 H 2.393 0.004 2 89 11 10 PRO HB3 H 1.972 0.003 2 90 11 10 PRO HG2 H 2.094 0.031 2 91 11 10 PRO HG3 H 2.197 0.004 2 92 11 10 PRO HD2 H 3.928 0.004 2 93 11 10 PRO HD3 H 3.866 0.003 2 94 11 10 PRO C C 178.420 0.000 1 95 11 10 PRO CA C 66.213 0.012 1 96 11 10 PRO CB C 32.155 0.016 1 97 11 10 PRO CG C 27.842 0.034 1 98 11 10 PRO CD C 50.234 0.023 1 99 12 11 ARG H H 7.944 0.004 1 100 12 11 ARG HA H 4.095 0.002 1 101 12 11 ARG HB2 H 1.920 0.005 1 102 12 11 ARG HB3 H 1.920 0.005 1 103 12 11 ARG HG2 H 1.679 0.003 2 104 12 11 ARG HG3 H 1.817 0.005 2 105 12 11 ARG HD2 H 3.274 0.003 1 106 12 11 ARG HD3 H 3.274 0.003 1 107 12 11 ARG C C 180.445 0.009 1 108 12 11 ARG CA C 59.571 0.019 1 109 12 11 ARG CB C 29.235 0.012 1 110 12 11 ARG CG C 27.611 0.036 1 111 12 11 ARG CD C 43.289 0.014 1 112 12 11 ARG N N 116.349 0.018 1 113 13 12 SER H H 8.152 0.002 1 114 13 12 SER HA H 4.053 0.006 1 115 13 12 SER HB2 H 3.605 0.004 2 116 13 12 SER HB3 H 3.354 0.005 2 117 13 12 SER C C 175.325 0.017 1 118 13 12 SER CA C 61.500 0.043 1 119 13 12 SER CB C 61.798 0.026 1 120 13 12 SER N N 119.401 0.014 1 121 14 13 MET H H 8.241 0.004 1 122 14 13 MET HA H 4.090 0.009 1 123 14 13 MET HB2 H 2.044 0.005 2 124 14 13 MET HB3 H 1.915 0.002 2 125 14 13 MET HG2 H 2.362 0.004 2 126 14 13 MET HG3 H 2.508 0.005 2 127 14 13 MET HE H 1.958 0.005 1 128 14 13 MET C C 178.575 0.014 1 129 14 13 MET CA C 58.317 0.045 1 130 14 13 MET CB C 31.466 0.049 1 131 14 13 MET CG C 31.760 0.030 1 132 14 13 MET CE C 16.240 0.010 1 133 14 13 MET N N 120.254 0.015 1 134 15 14 ASN H H 7.962 0.002 1 135 15 14 ASN HA H 4.626 0.004 1 136 15 14 ASN HB2 H 2.809 0.003 2 137 15 14 ASN HB3 H 2.902 0.004 2 138 15 14 ASN HD21 H 7.441 0.008 1 139 15 14 ASN HD22 H 6.788 0.005 1 140 15 14 ASN C C 172.554 0.008 1 141 15 14 ASN CA C 54.060 0.023 1 142 15 14 ASN CB C 38.796 0.038 1 143 15 14 ASN N N 115.299 0.022 1 144 15 14 ASN ND2 N 111.309 0.014 1 145 16 15 SER H H 7.249 0.006 1 146 16 15 SER HA H 4.500 0.003 1 147 16 15 SER HB2 H 3.329 0.005 2 148 16 15 SER HB3 H 3.796 0.004 2 149 16 15 SER C C 172.120 0.022 1 150 16 15 SER CA C 56.814 0.037 1 151 16 15 SER CB C 63.439 0.022 1 152 16 15 SER N N 106.079 0.018 1 153 17 16 ARG H H 7.400 0.009 1 154 17 16 ARG HA H 5.585 0.009 1 155 17 16 ARG HB2 H 1.936 0.005 2 156 17 16 ARG HB3 H 2.116 0.008 2 157 17 16 ARG HG2 H 1.442 0.005 2 158 17 16 ARG HG3 H 1.498 0.006 2 159 17 16 ARG HD2 H 3.174 0.007 2 160 17 16 ARG HD3 H 3.245 0.012 2 161 17 16 ARG HE H 6.799 0.005 1 162 17 16 ARG C C 174.490 0.012 1 163 17 16 ARG CA C 54.364 0.040 1 164 17 16 ARG CB C 32.858 0.065 1 165 17 16 ARG CG C 29.750 0.061 1 166 17 16 ARG CD C 46.530 0.030 1 167 17 16 ARG N N 123.335 0.026 1 168 17 16 ARG NE N 81.594 0.031 1 169 18 17 VAL H H 9.264 0.005 1 170 18 17 VAL HA H 4.717 0.004 1 171 18 17 VAL HB H 1.909 0.005 1 172 18 17 VAL HG1 H 1.019 0.004 2 173 18 17 VAL HG2 H 0.848 0.007 2 174 18 17 VAL C C 174.862 0.046 1 175 18 17 VAL CA C 60.723 0.025 1 176 18 17 VAL CB C 34.281 0.040 1 177 18 17 VAL CG1 C 22.022 0.009 2 178 18 17 VAL CG2 C 23.623 0.037 2 179 18 17 VAL N N 122.241 0.018 1 180 19 18 PHE H H 9.162 0.005 1 181 19 18 PHE HA H 4.466 0.007 1 182 19 18 PHE HB2 H 2.666 0.004 2 183 19 18 PHE HB3 H 2.765 0.004 2 184 19 18 PHE HD1 H 6.762 0.008 1 185 19 18 PHE HD2 H 6.762 0.008 1 186 19 18 PHE HE1 H 6.931 0.003 1 187 19 18 PHE HE2 H 6.931 0.003 1 188 19 18 PHE HZ H 6.972 0.002 1 189 19 18 PHE C C 171.966 0.005 1 190 19 18 PHE CA C 57.123 0.047 1 191 19 18 PHE CB C 40.945 0.058 1 192 19 18 PHE CD1 C 131.928 0.000 1 193 19 18 PHE CE1 C 131.829 0.000 1 194 19 18 PHE CZ C 129.000 0.000 1 195 19 18 PHE N N 125.933 0.035 1 196 20 19 ILE H H 7.723 0.004 1 197 20 19 ILE HA H 3.869 0.005 1 198 20 19 ILE HB H 1.157 0.006 1 199 20 19 ILE HG12 H 0.390 0.005 2 200 20 19 ILE HG13 H 0.992 0.008 2 201 20 19 ILE HG2 H 0.610 0.004 1 202 20 19 ILE HD1 H -0.195 0.003 1 203 20 19 ILE C C 173.048 0.037 1 204 20 19 ILE CA C 59.330 0.046 1 205 20 19 ILE CB C 39.035 0.022 1 206 20 19 ILE CG1 C 27.154 0.052 1 207 20 19 ILE CG2 C 20.211 0.014 1 208 20 19 ILE CD1 C 15.756 0.014 1 209 20 19 ILE N N 126.425 0.019 1 210 21 20 GLY H H 8.498 0.006 1 211 21 20 GLY HA2 H 3.565 0.004 2 212 21 20 GLY HA3 H 4.079 0.008 2 213 21 20 GLY C C 173.768 0.021 1 214 21 20 GLY CA C 43.930 0.048 1 215 21 20 GLY N N 113.255 0.019 1 216 22 21 ASN H H 7.227 0.005 1 217 22 21 ASN HA H 4.429 0.005 1 218 22 21 ASN HB2 H 1.676 0.006 2 219 22 21 ASN HB3 H 3.964 0.007 2 220 22 21 ASN HD21 H 8.444 0.004 1 221 22 21 ASN HD22 H 6.590 0.004 1 222 22 21 ASN C C 174.204 0.054 1 223 22 21 ASN CA C 53.518 0.041 1 224 22 21 ASN CB C 38.775 0.034 1 225 22 21 ASN N N 116.172 0.034 1 226 22 21 ASN ND2 N 110.721 0.040 1 227 23 22 LEU H H 7.110 0.006 1 228 23 22 LEU HA H 3.943 0.004 1 229 23 22 LEU HB2 H 0.726 0.006 2 230 23 22 LEU HB3 H 1.199 0.005 2 231 23 22 LEU HG H 0.972 0.005 1 232 23 22 LEU HD1 H 0.735 0.004 2 233 23 22 LEU HD2 H 0.388 0.003 2 234 23 22 LEU C C 176.550 0.009 1 235 23 22 LEU CA C 52.577 0.020 1 236 23 22 LEU CB C 44.368 0.035 1 237 23 22 LEU CG C 26.512 0.041 1 238 23 22 LEU CD1 C 22.653 0.014 2 239 23 22 LEU CD2 C 27.854 0.033 2 240 23 22 LEU N N 119.429 0.023 1 241 24 23 ASN H H 8.975 0.006 1 242 24 23 ASN HA H 5.072 0.003 1 243 24 23 ASN HB2 H 2.421 0.004 2 244 24 23 ASN HB3 H 3.153 0.004 2 245 24 23 ASN HD21 H 8.065 0.008 1 246 24 23 ASN HD22 H 7.271 0.003 1 247 24 23 ASN C C 175.830 0.029 1 248 24 23 ASN CA C 51.501 0.034 1 249 24 23 ASN CB C 35.591 0.033 1 250 24 23 ASN N N 122.292 0.023 1 251 24 23 ASN ND2 N 110.706 0.036 1 252 25 24 THR H H 8.466 0.002 1 253 25 24 THR HA H 4.411 0.004 1 254 25 24 THR HB H 4.918 0.003 1 255 25 24 THR HG2 H 1.147 0.005 1 256 25 24 THR C C 175.285 0.007 1 257 25 24 THR CA C 63.453 0.052 1 258 25 24 THR CB C 67.150 0.045 1 259 25 24 THR CG2 C 22.529 0.018 1 260 25 24 THR N N 118.371 0.028 1 261 26 25 LEU H H 7.583 0.005 1 262 26 25 LEU HA H 4.207 0.003 1 263 26 25 LEU HB2 H 1.667 0.005 2 264 26 25 LEU HB3 H 1.424 0.003 2 265 26 25 LEU HG H 1.008 0.003 1 266 26 25 LEU HD1 H 0.248 0.003 2 267 26 25 LEU HD2 H 0.506 0.003 2 268 26 25 LEU C C 178.243 0.020 1 269 26 25 LEU CA C 56.739 0.022 1 270 26 25 LEU CB C 41.132 0.030 1 271 26 25 LEU CG C 27.557 0.022 1 272 26 25 LEU CD1 C 22.545 0.021 2 273 26 25 LEU CD2 C 24.392 0.036 2 274 26 25 LEU N N 121.017 0.022 1 275 27 26 VAL H H 6.846 0.006 1 276 27 26 VAL HA H 4.025 0.005 1 277 27 26 VAL HB H 1.704 0.004 1 278 27 26 VAL HG1 H 0.869 0.003 1 279 27 26 VAL HG2 H 0.869 0.003 1 280 27 26 VAL C C 175.199 0.018 1 281 27 26 VAL CA C 63.209 0.045 1 282 27 26 VAL CB C 35.182 0.046 1 283 27 26 VAL CG1 C 21.161 0.014 2 284 27 26 VAL CG2 C 21.154 0.021 2 285 27 26 VAL N N 115.968 0.026 1 286 28 27 VAL H H 8.389 0.005 1 287 28 27 VAL HA H 3.867 0.006 1 288 28 27 VAL HB H 1.677 0.005 1 289 28 27 VAL HG1 H 0.882 0.002 2 290 28 27 VAL HG2 H 0.834 0.003 2 291 28 27 VAL C C 174.351 0.010 1 292 28 27 VAL CA C 63.180 0.029 1 293 28 27 VAL CB C 32.045 0.029 1 294 28 27 VAL CG1 C 22.883 0.021 2 295 28 27 VAL CG2 C 21.331 0.008 2 296 28 27 VAL N N 121.753 0.014 1 297 29 28 LYS H H 8.929 0.005 1 298 29 28 LYS HA H 4.628 0.004 1 299 29 28 LYS HB2 H 1.782 0.005 2 300 29 28 LYS HB3 H 2.083 0.004 2 301 29 28 LYS HG2 H 1.501 0.003 2 302 29 28 LYS HG3 H 1.439 0.010 2 303 29 28 LYS HD2 H 1.616 0.002 2 304 29 28 LYS HD3 H 1.656 0.001 2 305 29 28 LYS HE2 H 2.941 0.009 1 306 29 28 LYS HE3 H 2.941 0.009 1 307 29 28 LYS C C 177.958 0.008 1 308 29 28 LYS CA C 53.660 0.035 1 309 29 28 LYS CB C 34.456 0.038 1 310 29 28 LYS CG C 24.634 0.031 1 311 29 28 LYS CD C 28.334 0.027 1 312 29 28 LYS CE C 41.989 0.043 1 313 29 28 LYS N N 124.108 0.015 1 314 30 29 LYS H H 8.994 0.013 1 315 30 29 LYS HA H 3.663 0.004 1 316 30 29 LYS HB2 H 1.780 0.004 2 317 30 29 LYS HB3 H 1.864 0.005 2 318 30 29 LYS HG2 H 1.182 0.009 2 319 30 29 LYS HG3 H 1.255 0.009 2 320 30 29 LYS HD2 H 1.728 0.003 2 321 30 29 LYS HD3 H 1.630 0.003 2 322 30 29 LYS HE2 H 3.009 0.003 2 323 30 29 LYS HE3 H 3.101 0.001 2 324 30 29 LYS C C 177.638 0.000 1 325 30 29 LYS CA C 61.400 0.033 1 326 30 29 LYS CB C 32.656 0.051 1 327 30 29 LYS CG C 24.470 0.023 1 328 30 29 LYS CD C 30.002 0.033 1 329 30 29 LYS CE C 42.491 0.022 1 330 30 29 LYS N N 123.352 0.024 1 331 31 30 SER H H 8.686 0.004 1 332 31 30 SER HA H 4.175 0.005 1 333 31 30 SER HB2 H 3.834 0.004 2 334 31 30 SER HB3 H 3.888 0.016 2 335 31 30 SER C C 177.616 0.018 1 336 31 30 SER CA C 61.402 0.054 1 337 31 30 SER CB C 61.541 0.034 1 338 31 30 SER N N 111.491 0.019 1 339 32 31 ASP H H 7.147 0.003 1 340 32 31 ASP HA H 4.524 0.003 1 341 32 31 ASP HB2 H 2.688 0.004 2 342 32 31 ASP HB3 H 3.185 0.004 2 343 32 31 ASP C C 178.193 0.050 1 344 32 31 ASP CA C 57.195 0.050 1 345 32 31 ASP CB C 41.813 0.038 1 346 32 31 ASP N N 122.114 0.004 1 347 33 32 VAL H H 7.939 0.006 1 348 33 32 VAL HA H 3.468 0.003 1 349 33 32 VAL HB H 2.158 0.010 1 350 33 32 VAL HG1 H 0.529 0.016 2 351 33 32 VAL HG2 H 0.699 0.007 2 352 33 32 VAL C C 178.623 0.000 1 353 33 32 VAL CA C 67.337 0.019 1 354 33 32 VAL CB C 31.296 0.015 1 355 33 32 VAL CG1 C 23.232 0.021 2 356 33 32 VAL CG2 C 24.049 0.029 2 357 33 32 VAL N N 120.064 0.024 1 358 34 33 GLU H H 8.641 0.006 1 359 34 33 GLU HA H 3.759 0.003 1 360 34 33 GLU HB2 H 2.036 0.005 1 361 34 33 GLU HB3 H 2.036 0.005 1 362 34 33 GLU HG2 H 2.578 0.003 2 363 34 33 GLU HG3 H 1.887 0.004 2 364 34 33 GLU C C 178.700 0.021 1 365 34 33 GLU CA C 60.503 0.036 1 366 34 33 GLU CB C 29.330 0.024 1 367 34 33 GLU CG C 38.312 0.025 1 368 34 33 GLU N N 118.713 0.026 1 369 35 34 ALA H H 7.818 0.003 1 370 35 34 ALA HA H 4.150 0.002 1 371 35 34 ALA HB H 1.597 0.005 1 372 35 34 ALA C C 180.482 0.028 1 373 35 34 ALA CA C 55.542 0.028 1 374 35 34 ALA CB C 18.057 0.009 1 375 35 34 ALA N N 121.519 0.012 1 376 36 35 ILE H H 7.778 0.006 1 377 36 35 ILE HA H 3.668 0.004 1 378 36 35 ILE HB H 1.718 0.006 1 379 36 35 ILE HG12 H 1.869 0.004 2 380 36 35 ILE HG13 H 0.957 0.005 2 381 36 35 ILE HG2 H 0.165 0.003 1 382 36 35 ILE HD1 H 0.758 0.005 1 383 36 35 ILE C C 178.664 0.026 1 384 36 35 ILE CA C 64.790 0.036 1 385 36 35 ILE CB C 39.785 0.041 1 386 36 35 ILE CG1 C 28.564 0.026 1 387 36 35 ILE CG2 C 16.819 0.013 1 388 36 35 ILE CD1 C 13.312 0.014 1 389 36 35 ILE N N 117.410 0.010 1 390 37 36 PHE H H 8.587 0.005 1 391 37 36 PHE HA H 4.363 0.003 1 392 37 36 PHE HB2 H 2.897 0.006 2 393 37 36 PHE HB3 H 3.776 0.008 2 394 37 36 PHE HD1 H 7.976 0.008 1 395 37 36 PHE HD2 H 7.976 0.008 1 396 37 36 PHE HE1 H 6.918 0.005 1 397 37 36 PHE HE2 H 6.918 0.005 1 398 37 36 PHE HZ H 7.034 0.006 1 399 37 36 PHE C C 179.622 0.013 1 400 37 36 PHE CA C 62.703 0.052 1 401 37 36 PHE CB C 37.184 0.030 1 402 37 36 PHE CD2 C 132.135 0.000 1 403 37 36 PHE CE2 C 130.321 0.000 1 404 37 36 PHE CZ C 129.001 0.000 1 405 37 36 PHE N N 113.502 0.009 1 406 38 37 SER H H 8.827 0.003 1 407 38 37 SER HA H 4.819 0.002 1 408 38 37 SER HB2 H 4.113 0.019 2 409 38 37 SER HB3 H 4.252 0.004 2 410 38 37 SER C C 175.438 0.128 1 411 38 37 SER CA C 61.462 0.041 1 412 38 37 SER CB C 62.737 0.049 1 413 38 37 SER N N 122.010 0.005 1 414 39 38 LYS H H 7.057 0.003 1 415 39 38 LYS HA H 3.967 0.002 1 416 39 38 LYS HB2 H 1.237 0.002 2 417 39 38 LYS HB3 H 1.436 0.004 2 418 39 38 LYS HG2 H 0.786 0.004 2 419 39 38 LYS HG3 H 0.942 0.003 2 420 39 38 LYS HD2 H 1.460 0.002 1 421 39 38 LYS HD3 H 1.460 0.002 1 422 39 38 LYS HE2 H 2.771 0.007 2 423 39 38 LYS HE3 H 2.827 0.003 2 424 39 38 LYS C C 177.063 0.024 1 425 39 38 LYS CA C 58.259 0.022 1 426 39 38 LYS CB C 31.562 0.017 1 427 39 38 LYS CG C 23.543 0.032 1 428 39 38 LYS CD C 28.895 0.029 1 429 39 38 LYS CE C 41.413 0.031 1 430 39 38 LYS N N 119.345 0.004 1 431 40 39 TYR H H 6.956 0.002 1 432 40 39 TYR HA H 4.281 0.003 1 433 40 39 TYR HB2 H 2.657 0.005 2 434 40 39 TYR HB3 H 3.396 0.006 2 435 40 39 TYR HD1 H 7.222 0.004 1 436 40 39 TYR HD2 H 7.222 0.004 1 437 40 39 TYR HE1 H 6.647 0.006 1 438 40 39 TYR HE2 H 6.647 0.006 1 439 40 39 TYR C C 174.841 0.023 1 440 40 39 TYR CA C 58.856 0.036 1 441 40 39 TYR CB C 38.361 0.024 1 442 40 39 TYR CD2 C 132.898 0.000 1 443 40 39 TYR CE2 C 119.703 0.000 1 444 40 39 TYR N N 114.420 0.013 1 445 41 40 GLY H H 7.430 0.001 1 446 41 40 GLY HA2 H 3.895 0.003 2 447 41 40 GLY HA3 H 4.393 0.004 2 448 41 40 GLY C C 170.572 0.015 1 449 41 40 GLY CA C 44.571 0.021 1 450 41 40 GLY N N 106.506 0.007 1 451 42 41 LYS H H 8.037 0.004 1 452 42 41 LYS HA H 4.201 0.004 1 453 42 41 LYS HB2 H 1.797 0.005 2 454 42 41 LYS HB3 H 1.869 0.004 2 455 42 41 LYS HG2 H 1.235 0.006 2 456 42 41 LYS HG3 H 1.425 0.003 2 457 42 41 LYS HD2 H 1.726 0.000 2 458 42 41 LYS HD3 H 1.670 0.001 2 459 42 41 LYS HE2 H 2.959 0.013 1 460 42 41 LYS HE3 H 2.959 0.013 1 461 42 41 LYS C C 176.535 0.018 1 462 42 41 LYS CA C 57.132 0.059 1 463 42 41 LYS CB C 32.956 0.039 1 464 42 41 LYS CG C 24.786 0.021 1 465 42 41 LYS CD C 29.262 0.038 1 466 42 41 LYS CE C 42.009 0.064 1 467 42 41 LYS N N 117.771 0.014 1 468 43 42 ILE H H 8.720 0.004 1 469 43 42 ILE HA H 4.026 0.004 1 470 43 42 ILE HB H 1.700 0.008 1 471 43 42 ILE HG12 H 0.431 0.004 2 472 43 42 ILE HG13 H 1.926 0.004 2 473 43 42 ILE HG2 H 0.607 0.012 1 474 43 42 ILE HD1 H 0.806 0.002 1 475 43 42 ILE C C 176.992 0.000 1 476 43 42 ILE CA C 61.396 0.024 1 477 43 42 ILE CB C 38.867 0.014 1 478 43 42 ILE CG1 C 27.385 0.065 1 479 43 42 ILE CG2 C 18.231 0.019 1 480 43 42 ILE CD1 C 14.743 0.016 1 481 43 42 ILE N N 127.134 0.005 1 482 44 43 VAL H H 8.707 0.002 1 483 44 43 VAL HA H 4.368 0.003 1 484 44 43 VAL HB H 2.102 0.005 1 485 44 43 VAL HG1 H 0.726 0.006 2 486 44 43 VAL HG2 H 0.872 0.004 2 487 44 43 VAL C C 176.854 0.019 1 488 44 43 VAL CA C 61.885 0.033 1 489 44 43 VAL CB C 32.472 0.053 1 490 44 43 VAL CG1 C 20.112 0.015 2 491 44 43 VAL CG2 C 21.811 0.027 2 492 44 43 VAL N N 121.988 0.006 1 493 45 44 GLY H H 7.541 0.004 1 494 45 44 GLY HA2 H 4.648 0.005 2 495 45 44 GLY HA3 H 3.727 0.005 2 496 45 44 GLY C C 171.265 0.040 1 497 45 44 GLY CA C 45.017 0.045 1 498 45 44 GLY N N 109.497 0.025 1 499 46 45 CYS H H 8.983 0.004 1 500 46 45 CYS HA H 5.011 0.032 1 501 46 45 CYS HB2 H 2.574 0.003 2 502 46 45 CYS HB3 H 2.928 0.003 2 503 46 45 CYS C C 172.072 0.061 1 504 46 45 CYS CA C 57.984 0.041 1 505 46 45 CYS CB C 28.329 0.038 1 506 46 45 CYS N N 124.565 0.013 1 507 47 46 SER H H 8.568 0.006 1 508 47 46 SER HA H 4.906 0.001 1 509 47 46 SER HB2 H 3.641 0.007 2 510 47 46 SER HB3 H 4.313 0.006 2 511 47 46 SER C C 171.848 0.025 1 512 47 46 SER CA C 56.487 0.063 1 513 47 46 SER CB C 65.679 0.037 1 514 47 46 SER N N 122.911 0.040 1 515 48 47 VAL H H 8.588 0.003 1 516 48 47 VAL HA H 4.142 0.003 1 517 48 47 VAL HB H 1.882 0.006 1 518 48 47 VAL HG1 H 0.987 0.004 2 519 48 47 VAL HG2 H 0.697 0.004 2 520 48 47 VAL C C 173.990 0.042 1 521 48 47 VAL CA C 62.247 0.039 1 522 48 47 VAL CB C 33.867 0.033 1 523 48 47 VAL CG1 C 22.894 0.020 2 524 48 47 VAL CG2 C 21.565 0.017 2 525 48 47 VAL N N 121.488 0.039 1 526 49 48 HIS H H 8.380 0.007 1 527 49 48 HIS HA H 4.409 0.005 1 528 49 48 HIS HB2 H 0.362 0.006 2 529 49 48 HIS HB3 H 2.500 0.003 2 530 49 48 HIS HD2 H 6.300 0.006 1 531 49 48 HIS HE1 H 7.489 0.003 1 532 49 48 HIS C C 173.949 0.019 1 533 49 48 HIS CA C 54.666 0.029 1 534 49 48 HIS CB C 31.118 0.050 1 535 49 48 HIS CD2 C 117.007 0.000 1 536 49 48 HIS CE1 C 137.026 0.000 1 537 49 48 HIS N N 130.227 0.024 1 538 50 49 LYS H H 7.717 0.007 1 539 50 49 LYS HA H 4.434 0.005 1 540 50 49 LYS HB2 H 1.799 0.000 2 541 50 49 LYS HB3 H 1.850 0.000 2 542 50 49 LYS HG2 H 1.160 0.004 2 543 50 49 LYS HG3 H 0.489 0.006 2 544 50 49 LYS HD2 H 1.160 0.013 2 545 50 49 LYS HD3 H 1.267 0.006 2 546 50 49 LYS HE2 H 2.666 0.005 2 547 50 49 LYS HE3 H 2.729 0.003 2 548 50 49 LYS C C 175.527 0.017 1 549 50 49 LYS CA C 55.918 0.039 1 550 50 49 LYS CB C 30.421 0.037 1 551 50 49 LYS CG C 24.481 0.074 1 552 50 49 LYS CD C 28.946 0.027 1 553 50 49 LYS CE C 41.520 0.063 1 554 50 49 LYS N N 121.171 0.024 1 555 51 50 GLY H H 9.404 0.005 1 556 51 50 GLY HA2 H 4.880 0.012 2 557 51 50 GLY HA3 H 4.585 0.012 2 558 51 50 GLY C C 174.252 0.025 1 559 51 50 GLY CA C 45.407 0.069 1 560 51 50 GLY N N 113.993 0.023 1 561 52 51 PHE H H 7.006 0.013 1 562 52 51 PHE HA H 5.292 0.007 1 563 52 51 PHE HB2 H 2.688 0.007 2 564 52 51 PHE HB3 H 3.230 0.010 2 565 52 51 PHE HD1 H 6.938 0.009 1 566 52 51 PHE HD2 H 6.938 0.009 1 567 52 51 PHE HE1 H 6.277 0.006 1 568 52 51 PHE HE2 H 6.277 0.006 1 569 52 51 PHE HZ H 7.187 0.014 1 570 52 51 PHE C C 171.605 0.007 1 571 52 51 PHE CA C 55.254 0.025 1 572 52 51 PHE CB C 41.041 0.057 1 573 52 51 PHE CZ C 130.839 0.000 1 574 52 51 PHE N N 112.326 0.023 1 575 53 52 ALA H H 8.677 0.005 1 576 53 52 ALA HA H 4.808 0.003 1 577 53 52 ALA HB H 1.159 0.004 1 578 53 52 ALA C C 173.029 0.010 1 579 53 52 ALA CA C 50.296 0.032 1 580 53 52 ALA CB C 24.799 0.025 1 581 53 52 ALA N N 119.722 0.013 1 582 54 53 PHE H H 8.797 0.005 1 583 54 53 PHE HA H 5.580 0.007 1 584 54 53 PHE HB2 H 2.781 0.008 2 585 54 53 PHE HB3 H 2.849 0.005 2 586 54 53 PHE HD1 H 7.039 0.014 1 587 54 53 PHE HD2 H 7.039 0.014 1 588 54 53 PHE HE1 H 7.113 0.013 1 589 54 53 PHE HE2 H 7.113 0.013 1 590 54 53 PHE HZ H 7.026 0.001 1 591 54 53 PHE C C 175.794 0.009 1 592 54 53 PHE CA C 56.714 0.055 1 593 54 53 PHE CB C 44.286 0.058 1 594 54 53 PHE N N 112.104 0.023 1 595 55 54 VAL H H 8.295 0.006 1 596 55 54 VAL HA H 4.213 0.006 1 597 55 54 VAL HB H 1.398 0.005 1 598 55 54 VAL HG1 H 0.356 0.005 2 599 55 54 VAL HG2 H 0.268 0.005 2 600 55 54 VAL C C 172.806 0.029 1 601 55 54 VAL CA C 61.928 0.031 1 602 55 54 VAL CB C 34.920 0.033 1 603 55 54 VAL CG1 C 22.456 0.016 2 604 55 54 VAL CG2 C 22.439 0.032 2 605 55 54 VAL N N 118.542 0.029 1 606 56 55 GLN H H 9.263 0.005 1 607 56 55 GLN HA H 4.570 0.007 1 608 56 55 GLN HB2 H 1.635 0.007 2 609 56 55 GLN HB3 H 2.129 0.005 2 610 56 55 GLN HG2 H 2.350 0.005 2 611 56 55 GLN HG3 H 2.130 0.004 2 612 56 55 GLN HE21 H 7.650 0.005 1 613 56 55 GLN HE22 H 8.405 0.009 1 614 56 55 GLN C C 173.893 0.034 1 615 56 55 GLN CA C 54.264 0.062 1 616 56 55 GLN CB C 32.070 0.043 1 617 56 55 GLN CG C 34.307 0.040 1 618 56 55 GLN N N 128.473 0.023 1 619 56 55 GLN NE2 N 123.270 0.039 1 620 57 56 TYR H H 8.928 0.007 1 621 57 56 TYR HA H 5.287 0.003 1 622 57 56 TYR HB2 H 3.348 0.007 2 623 57 56 TYR HB3 H 3.753 0.005 2 624 57 56 TYR HD1 H 7.057 0.006 1 625 57 56 TYR HD2 H 7.057 0.006 1 626 57 56 TYR HE1 H 6.639 0.007 1 627 57 56 TYR HE2 H 6.639 0.007 1 628 57 56 TYR C C 175.609 0.072 1 629 57 56 TYR CA C 58.668 0.021 1 630 57 56 TYR CB C 40.034 0.048 1 631 57 56 TYR CD1 C 132.738 0.000 1 632 57 56 TYR CE1 C 117.631 0.000 1 633 57 56 TYR N N 127.679 0.026 1 634 58 57 VAL H H 9.479 0.003 1 635 58 57 VAL HA H 4.115 0.002 1 636 58 57 VAL HB H 2.213 0.019 1 637 58 57 VAL HG1 H 1.040 0.001 2 638 58 57 VAL HG2 H 1.100 0.004 2 639 58 57 VAL C C 175.859 0.003 1 640 58 57 VAL CA C 64.058 0.020 1 641 58 57 VAL CB C 33.013 0.040 1 642 58 57 VAL CG1 C 21.874 0.039 2 643 58 57 VAL CG2 C 22.382 0.009 2 644 58 57 VAL N N 116.710 0.013 1 645 59 58 ASN H H 7.218 0.003 1 646 59 58 ASN HA H 5.159 0.003 1 647 59 58 ASN HB2 H 2.938 0.005 2 648 59 58 ASN HB3 H 3.041 0.005 2 649 59 58 ASN HD21 H 7.796 0.003 1 650 59 58 ASN HD22 H 6.933 0.002 1 651 59 58 ASN C C 174.482 0.005 1 652 59 58 ASN CA C 51.942 0.034 1 653 59 58 ASN CB C 42.192 0.024 1 654 59 58 ASN N N 112.455 0.007 1 655 59 58 ASN ND2 N 114.912 0.026 1 656 60 59 GLU H H 8.808 0.003 1 657 60 59 GLU HA H 4.319 0.005 1 658 60 59 GLU HB2 H 1.897 0.006 2 659 60 59 GLU HB3 H 2.104 0.004 2 660 60 59 GLU HG2 H 2.151 0.006 2 661 60 59 GLU HG3 H 2.736 0.005 2 662 60 59 GLU C C 178.201 0.011 1 663 60 59 GLU CA C 58.740 0.036 1 664 60 59 GLU CB C 30.357 0.051 1 665 60 59 GLU CG C 35.567 0.035 1 666 60 59 GLU N N 124.337 0.007 1 667 61 60 ARG H H 8.630 0.003 1 668 61 60 ARG HA H 3.997 0.002 1 669 61 60 ARG HB2 H 1.765 0.002 2 670 61 60 ARG HB3 H 1.890 0.005 2 671 61 60 ARG HG2 H 1.617 0.004 2 672 61 60 ARG HG3 H 1.686 0.006 2 673 61 60 ARG HD2 H 3.209 0.007 1 674 61 60 ARG HD3 H 3.209 0.007 1 675 61 60 ARG HE H 7.245 0.001 1 676 61 60 ARG C C 179.340 0.017 1 677 61 60 ARG CA C 59.479 0.020 1 678 61 60 ARG CB C 29.354 0.028 1 679 61 60 ARG CG C 27.113 0.031 1 680 61 60 ARG CD C 43.300 0.018 1 681 61 60 ARG N N 118.265 0.027 1 682 61 60 ARG NE N 84.624 0.032 1 683 62 61 ASN H H 7.785 0.007 1 684 62 61 ASN HA H 4.280 0.006 1 685 62 61 ASN HB2 H 2.448 0.004 2 686 62 61 ASN HB3 H 2.303 0.004 2 687 62 61 ASN HD21 H 8.017 0.004 1 688 62 61 ASN HD22 H 7.216 0.004 1 689 62 61 ASN C C 174.851 0.033 1 690 62 61 ASN CA C 56.452 0.042 1 691 62 61 ASN CB C 39.018 0.038 1 692 62 61 ASN N N 118.081 0.014 1 693 62 61 ASN ND2 N 110.145 0.024 1 694 63 62 ALA H H 6.779 0.004 1 695 63 62 ALA HA H 3.756 0.006 1 696 63 62 ALA HB H 1.450 0.006 1 697 63 62 ALA C C 178.861 0.036 1 698 63 62 ALA CA C 54.961 0.024 1 699 63 62 ALA CB C 18.540 0.018 1 700 63 62 ALA N N 119.543 0.008 1 701 64 63 ARG H H 8.755 0.006 1 702 64 63 ARG HA H 3.842 0.003 1 703 64 63 ARG HB2 H 1.845 0.001 2 704 64 63 ARG HB3 H 1.749 0.005 2 705 64 63 ARG HG2 H 1.978 0.004 1 706 64 63 ARG HG3 H 1.978 0.004 1 707 64 63 ARG HD2 H 3.117 0.007 2 708 64 63 ARG HD3 H 3.219 0.004 2 709 64 63 ARG HE H 8.411 0.007 1 710 64 63 ARG C C 179.775 0.011 1 711 64 63 ARG CA C 60.190 0.019 1 712 64 63 ARG CB C 29.313 0.014 1 713 64 63 ARG CG C 29.855 0.045 1 714 64 63 ARG CD C 42.833 0.040 1 715 64 63 ARG N N 114.965 0.008 1 716 64 63 ARG NE N 85.343 0.020 1 717 65 64 ALA H H 7.823 0.006 1 718 65 64 ALA HA H 4.130 0.004 1 719 65 64 ALA HB H 1.667 0.005 1 720 65 64 ALA C C 179.560 0.040 1 721 65 64 ALA CA C 54.979 0.041 1 722 65 64 ALA CB C 17.892 0.016 1 723 65 64 ALA N N 123.704 0.008 1 724 66 65 ALA H H 7.545 0.002 1 725 66 65 ALA HA H 2.076 0.003 1 726 66 65 ALA HB H 1.522 0.004 1 727 66 65 ALA C C 179.259 0.020 1 728 66 65 ALA CA C 54.288 0.044 1 729 66 65 ALA CB C 19.275 0.023 1 730 66 65 ALA N N 123.797 0.003 1 731 67 66 VAL H H 7.619 0.002 1 732 67 66 VAL HA H 3.354 0.004 1 733 67 66 VAL HB H 2.136 0.005 1 734 67 66 VAL HG1 H 1.014 0.006 2 735 67 66 VAL HG2 H 1.056 0.001 2 736 67 66 VAL C C 177.744 0.029 1 737 67 66 VAL CA C 66.533 0.035 1 738 67 66 VAL CB C 31.969 0.020 1 739 67 66 VAL CG1 C 22.015 0.036 2 740 67 66 VAL CG2 C 23.161 0.014 2 741 67 66 VAL N N 116.549 0.020 1 742 68 67 ALA H H 7.550 0.003 1 743 68 67 ALA HA H 4.127 0.003 1 744 68 67 ALA HB H 1.438 0.002 1 745 68 67 ALA C C 180.748 0.019 1 746 68 67 ALA CA C 54.361 0.059 1 747 68 67 ALA CB C 18.128 0.051 1 748 68 67 ALA N N 118.193 0.008 1 749 69 68 GLY H H 8.140 0.004 1 750 69 68 GLY HA2 H 4.020 0.003 2 751 69 68 GLY HA3 H 3.979 0.002 2 752 69 68 GLY C C 175.626 0.014 1 753 69 68 GLY CA C 46.126 0.041 1 754 69 68 GLY N N 103.773 0.014 1 755 70 69 GLU H H 7.654 0.004 1 756 70 69 GLU HA H 4.636 0.004 1 757 70 69 GLU HB2 H 2.221 0.006 2 758 70 69 GLU HB3 H 1.585 0.008 2 759 70 69 GLU HG2 H 2.032 0.006 2 760 70 69 GLU HG3 H 1.546 0.006 2 761 70 69 GLU C C 176.391 0.017 1 762 70 69 GLU CA C 55.159 0.014 1 763 70 69 GLU CB C 31.265 0.032 1 764 70 69 GLU CG C 34.691 0.042 1 765 70 69 GLU N N 114.547 0.006 1 766 71 70 ASP H H 8.020 0.007 1 767 71 70 ASP HA H 4.287 0.003 1 768 71 70 ASP HB2 H 2.633 0.005 2 769 71 70 ASP HB3 H 3.074 0.005 2 770 71 70 ASP C C 178.698 0.016 1 771 71 70 ASP CA C 57.531 0.023 1 772 71 70 ASP CB C 41.371 0.046 1 773 71 70 ASP N N 118.202 0.015 1 774 72 71 GLY H H 8.305 0.001 1 775 72 71 GLY HA2 H 3.675 0.005 2 776 72 71 GLY HA3 H 4.183 0.004 2 777 72 71 GLY C C 173.791 0.007 1 778 72 71 GLY CA C 45.759 0.033 1 779 72 71 GLY N N 114.301 0.015 1 780 73 72 ARG H H 7.980 0.004 1 781 73 72 ARG HA H 4.195 0.005 1 782 73 72 ARG HB2 H 2.050 0.003 2 783 73 72 ARG HB3 H 1.849 0.005 2 784 73 72 ARG HG2 H 1.691 0.004 2 785 73 72 ARG HG3 H 1.491 0.003 2 786 73 72 ARG HD2 H 3.142 0.006 2 787 73 72 ARG HD3 H 3.340 0.002 2 788 73 72 ARG HE H 7.319 0.010 1 789 73 72 ARG C C 175.187 0.021 1 790 73 72 ARG CA C 56.502 0.056 1 791 73 72 ARG CB C 31.252 0.033 1 792 73 72 ARG CG C 27.499 0.034 1 793 73 72 ARG CD C 43.922 0.017 1 794 73 72 ARG N N 121.994 0.007 1 795 73 72 ARG NE N 85.075 0.010 1 796 74 73 MET H H 8.712 0.002 1 797 74 73 MET HA H 4.823 0.005 1 798 74 73 MET HB2 H 1.914 0.001 2 799 74 73 MET HB3 H 2.054 0.005 2 800 74 73 MET HG2 H 2.303 0.003 2 801 74 73 MET HG3 H 2.104 0.003 2 802 74 73 MET HE H 1.970 0.002 1 803 74 73 MET C C 175.726 0.016 1 804 74 73 MET CA C 55.029 0.011 1 805 74 73 MET CB C 33.092 0.035 1 806 74 73 MET CG C 32.052 0.025 1 807 74 73 MET CE C 17.173 0.032 1 808 74 73 MET N N 125.081 0.007 1 809 75 74 ILE H H 8.589 0.007 1 810 75 74 ILE HA H 4.382 0.004 1 811 75 74 ILE HB H 1.825 0.005 1 812 75 74 ILE HG12 H 1.144 0.006 2 813 75 74 ILE HG13 H 1.465 0.004 2 814 75 74 ILE HG2 H 0.855 0.007 1 815 75 74 ILE HD1 H 0.822 0.004 1 816 75 74 ILE C C 175.276 0.005 1 817 75 74 ILE CA C 59.804 0.026 1 818 75 74 ILE CB C 40.396 0.018 1 819 75 74 ILE CG1 C 27.328 0.030 1 820 75 74 ILE CG2 C 16.852 0.047 1 821 75 74 ILE CD1 C 12.340 0.010 1 822 75 74 ILE N N 127.490 0.022 1 823 76 75 ALA H H 9.547 0.003 1 824 76 75 ALA HA H 4.038 0.003 1 825 76 75 ALA HB H 1.410 0.004 1 826 76 75 ALA C C 177.205 0.011 1 827 76 75 ALA CA C 52.934 0.060 1 828 76 75 ALA CB C 17.148 0.031 1 829 76 75 ALA N N 132.147 0.016 1 830 77 76 GLY H H 8.445 0.006 1 831 77 76 GLY HA2 H 4.175 0.004 2 832 77 76 GLY HA3 H 3.713 0.004 2 833 77 76 GLY C C 174.205 0.011 1 834 77 76 GLY CA C 45.763 0.052 1 835 77 76 GLY N N 101.695 0.006 1 836 78 77 GLN H H 7.720 0.013 1 837 78 77 GLN HA H 4.729 0.003 1 838 78 77 GLN HB2 H 2.013 0.010 2 839 78 77 GLN HB3 H 2.190 0.006 2 840 78 77 GLN HG2 H 2.217 0.003 2 841 78 77 GLN HG3 H 2.413 0.004 2 842 78 77 GLN HE21 H 6.955 0.005 1 843 78 77 GLN HE22 H 6.418 0.008 1 844 78 77 GLN C C 174.046 0.008 1 845 78 77 GLN CA C 54.195 0.044 1 846 78 77 GLN CB C 31.889 0.059 1 847 78 77 GLN CG C 34.944 0.032 1 848 78 77 GLN N N 119.020 0.010 1 849 78 77 GLN NE2 N 109.708 0.029 1 850 79 78 VAL H H 8.532 0.002 1 851 79 78 VAL HA H 4.012 0.006 1 852 79 78 VAL HB H 1.872 0.005 1 853 79 78 VAL HG1 H 0.945 0.005 2 854 79 78 VAL HG2 H 0.847 0.003 2 855 79 78 VAL C C 176.347 0.005 1 856 79 78 VAL CA C 62.655 0.051 1 857 79 78 VAL CB C 32.084 0.019 1 858 79 78 VAL CG1 C 22.232 0.031 2 859 79 78 VAL CG2 C 21.341 0.040 2 860 79 78 VAL N N 123.374 0.012 1 861 80 79 LEU H H 9.014 0.004 1 862 80 79 LEU HA H 4.287 0.004 1 863 80 79 LEU HB2 H 2.169 0.008 2 864 80 79 LEU HB3 H 1.253 0.006 2 865 80 79 LEU HG H 2.145 0.006 1 866 80 79 LEU HD1 H 0.996 0.005 2 867 80 79 LEU HD2 H 0.721 0.003 2 868 80 79 LEU C C 176.521 0.016 1 869 80 79 LEU CA C 56.063 0.053 1 870 80 79 LEU CB C 42.821 0.025 1 871 80 79 LEU CG C 26.546 0.022 1 872 80 79 LEU CD1 C 25.699 0.038 2 873 80 79 LEU CD2 C 23.444 0.054 2 874 80 79 LEU N N 128.569 0.005 1 875 81 80 ASP H H 7.850 0.006 1 876 81 80 ASP HA H 5.225 0.005 1 877 81 80 ASP HB2 H 2.541 0.002 2 878 81 80 ASP HB3 H 2.880 0.004 2 879 81 80 ASP C C 174.659 0.012 1 880 81 80 ASP CA C 52.955 0.042 1 881 81 80 ASP CB C 42.672 0.029 1 882 81 80 ASP N N 124.359 0.028 1 883 82 81 ILE H H 9.086 0.015 1 884 82 81 ILE HA H 5.402 0.003 1 885 82 81 ILE HB H 1.681 0.006 1 886 82 81 ILE HG12 H 1.684 0.005 2 887 82 81 ILE HG13 H 1.071 0.004 2 888 82 81 ILE HG2 H 0.945 0.003 1 889 82 81 ILE HD1 H 1.014 0.002 1 890 82 81 ILE C C 174.520 0.036 1 891 82 81 ILE CA C 59.232 0.019 1 892 82 81 ILE CB C 40.963 0.044 1 893 82 81 ILE CG1 C 27.745 0.062 1 894 82 81 ILE CG2 C 19.323 0.024 1 895 82 81 ILE CD1 C 15.680 0.006 1 896 82 81 ILE N N 123.155 0.026 1 897 83 82 ASN H H 8.495 0.004 1 898 83 82 ASN HA H 4.847 0.004 1 899 83 82 ASN HB2 H 3.170 0.011 2 900 83 82 ASN HB3 H 2.933 0.006 2 901 83 82 ASN HD21 H 7.126 0.006 1 902 83 82 ASN HD22 H 6.976 0.008 1 903 83 82 ASN C C 174.565 0.027 1 904 83 82 ASN CA C 53.048 0.031 1 905 83 82 ASN CB C 43.110 0.060 1 906 83 82 ASN N N 116.417 0.015 1 907 83 82 ASN ND2 N 114.662 0.049 1 908 84 83 LEU H H 9.427 0.003 1 909 84 83 LEU HA H 4.722 0.004 1 910 84 83 LEU HB2 H 1.525 0.021 2 911 84 83 LEU HB3 H 2.114 0.004 2 912 84 83 LEU HG H 1.861 0.005 1 913 84 83 LEU HD1 H 0.862 0.009 2 914 84 83 LEU HD2 H 0.893 0.010 2 915 84 83 LEU C C 180.968 0.046 1 916 84 83 LEU CA C 56.300 0.034 1 917 84 83 LEU CB C 41.316 0.033 1 918 84 83 LEU CG C 28.690 0.027 1 919 84 83 LEU CD1 C 24.630 0.011 2 920 84 83 LEU CD2 C 25.114 0.018 2 921 84 83 LEU N N 123.786 0.019 1 922 85 84 ALA H H 9.295 0.006 1 923 85 84 ALA HA H 4.048 0.004 1 924 85 84 ALA HB H 1.656 0.005 1 925 85 84 ALA C C 177.931 0.017 1 926 85 84 ALA CA C 56.296 0.021 1 927 85 84 ALA CB C 17.953 0.028 1 928 85 84 ALA N N 127.571 0.015 1 929 86 85 ALA H H 8.657 0.006 1 930 86 85 ALA HA H 4.411 0.002 1 931 86 85 ALA HB H 1.444 0.003 1 932 86 85 ALA C C 176.152 0.037 1 933 86 85 ALA CA C 51.772 0.016 1 934 86 85 ALA CB C 19.325 0.022 1 935 86 85 ALA N N 115.985 0.027 1 936 87 86 GLU H H 7.913 0.003 1 937 87 86 GLU HA H 4.735 0.004 1 938 87 86 GLU HB2 H 1.989 0.006 2 939 87 86 GLU HB3 H 2.023 0.006 2 940 87 86 GLU HG2 H 2.046 0.003 2 941 87 86 GLU HG3 H 2.230 0.004 2 942 87 86 GLU C C 171.676 0.012 1 943 87 86 GLU CA C 53.148 0.029 1 944 87 86 GLU CB C 29.916 0.056 1 945 87 86 GLU CG C 35.325 0.051 1 946 87 86 GLU N N 118.975 0.025 1 947 88 87 PRO HA H 4.347 0.004 1 948 88 87 PRO HB2 H 1.628 0.006 2 949 88 87 PRO HB3 H 1.937 0.006 2 950 88 87 PRO HG2 H 1.785 0.007 2 951 88 87 PRO HG3 H 1.730 0.008 2 952 88 87 PRO HD2 H 3.464 0.004 2 953 88 87 PRO HD3 H 3.215 0.003 2 954 88 87 PRO C C 177.303 0.008 1 955 88 87 PRO CA C 62.878 0.037 1 956 88 87 PRO CB C 31.902 0.039 1 957 88 87 PRO CG C 27.332 0.039 1 958 88 87 PRO CD C 50.173 0.021 1 959 89 88 LYS H H 8.020 0.005 1 960 89 88 LYS HA H 4.240 0.004 1 961 89 88 LYS HB2 H 1.630 0.004 2 962 89 88 LYS HB3 H 1.826 0.005 2 963 89 88 LYS HG2 H 1.614 0.006 2 964 89 88 LYS HG3 H 1.424 0.005 2 965 89 88 LYS HD2 H 1.730 0.004 2 966 89 88 LYS HD3 H 1.814 0.003 2 967 89 88 LYS HE2 H 3.114 0.003 2 968 89 88 LYS HE3 H 3.088 0.006 2 969 89 88 LYS C C 177.689 0.010 1 970 89 88 LYS CA C 56.751 0.042 1 971 89 88 LYS CB C 33.436 0.036 1 972 89 88 LYS CG C 25.756 0.036 1 973 89 88 LYS CD C 30.132 0.030 1 974 89 88 LYS CE C 42.420 0.029 1 975 89 88 LYS N N 121.335 0.029 1 976 90 89 VAL H H 8.232 0.005 1 977 90 89 VAL HA H 3.922 0.003 1 978 90 89 VAL HB H 2.048 0.003 1 979 90 89 VAL HG1 H 0.909 0.001 2 980 90 89 VAL HG2 H 0.930 0.001 2 981 90 89 VAL C C 176.169 0.023 1 982 90 89 VAL CA C 63.298 0.031 1 983 90 89 VAL CB C 32.267 0.037 1 984 90 89 VAL CG1 C 20.944 0.026 2 985 90 89 VAL CG2 C 20.508 0.041 2 986 90 89 VAL N N 120.786 0.045 1 987 91 90 ASN H H 8.453 0.003 1 988 91 90 ASN HA H 4.659 0.005 1 989 91 90 ASN HB2 H 2.827 0.007 2 990 91 90 ASN HB3 H 2.784 0.012 2 991 91 90 ASN HD21 H 7.634 0.003 1 992 91 90 ASN HD22 H 6.935 0.004 1 993 91 90 ASN C C 175.172 0.007 1 994 91 90 ASN CA C 53.028 0.031 1 995 91 90 ASN CB C 38.169 0.033 1 996 91 90 ASN N N 119.214 0.017 1 997 91 90 ASN ND2 N 112.988 0.020 1 998 92 91 ARG H H 7.925 0.003 1 999 92 91 ARG HA H 4.254 0.003 1 1000 92 91 ARG HB2 H 1.790 0.002 2 1001 92 91 ARG HB3 H 1.748 0.005 2 1002 92 91 ARG HG2 H 1.553 0.005 1 1003 92 91 ARG HG3 H 1.553 0.005 1 1004 92 91 ARG HD2 H 3.154 0.004 2 1005 92 91 ARG HD3 H 3.220 0.008 2 1006 92 91 ARG HE H 7.285 0.005 1 1007 92 91 ARG C C 176.991 0.025 1 1008 92 91 ARG CA C 56.500 0.034 1 1009 92 91 ARG CB C 30.607 0.039 1 1010 92 91 ARG CG C 27.128 0.040 1 1011 92 91 ARG CD C 43.335 0.033 1 1012 92 91 ARG N N 120.709 0.022 1 1013 92 91 ARG NE N 85.205 0.015 1 1014 93 92 GLY H H 8.593 0.007 1 1015 93 92 GLY HA2 H 3.884 0.007 1 1016 93 92 GLY HA3 H 3.884 0.007 1 1017 93 92 GLY C C 174.245 0.013 1 1018 93 92 GLY CA C 45.416 0.037 1 1019 93 92 GLY N N 110.299 0.019 1 1020 94 93 LYS H H 8.126 0.004 1 1021 94 93 LYS HA H 4.294 0.004 1 1022 94 93 LYS HB2 H 1.827 0.006 2 1023 94 93 LYS HB3 H 1.716 0.004 2 1024 94 93 LYS HG2 H 1.423 0.004 2 1025 94 93 LYS HG3 H 1.374 0.003 2 1026 94 93 LYS HD2 H 1.663 0.005 1 1027 94 93 LYS HD3 H 1.663 0.005 1 1028 94 93 LYS HE2 H 2.983 0.002 1 1029 94 93 LYS HE3 H 2.983 0.002 1 1030 94 93 LYS C C 176.524 0.013 1 1031 94 93 LYS CA C 56.107 0.019 1 1032 94 93 LYS CB C 33.140 0.045 1 1033 94 93 LYS CG C 24.772 0.044 1 1034 94 93 LYS CD C 29.064 0.015 1 1035 94 93 LYS CE C 42.144 0.002 1 1036 94 93 LYS N N 120.781 0.032 1 1037 95 94 ALA H H 8.435 0.005 1 1038 95 94 ALA HA H 4.299 0.003 1 1039 95 94 ALA HB H 1.405 0.003 1 1040 95 94 ALA C C 178.324 0.007 1 1041 95 94 ALA CA C 52.801 0.061 1 1042 95 94 ALA CB C 19.178 0.031 1 1043 95 94 ALA N N 125.012 0.016 1 1044 96 95 GLY H H 8.414 0.002 1 1045 96 95 GLY HA2 H 3.930 0.002 1 1046 96 95 GLY HA3 H 3.930 0.002 1 1047 96 95 GLY C C 174.095 0.011 1 1048 96 95 GLY CA C 45.282 0.048 1 1049 96 95 GLY N N 108.312 0.016 1 1050 97 96 VAL H H 7.919 0.001 1 1051 97 96 VAL HA H 4.072 0.007 1 1052 97 96 VAL HB H 2.040 0.005 1 1053 97 96 VAL HG1 H 0.917 0.005 1 1054 97 96 VAL HG2 H 0.917 0.005 1 1055 97 96 VAL C C 176.155 0.013 1 1056 97 96 VAL CA C 62.344 0.026 1 1057 97 96 VAL CB C 32.757 0.038 1 1058 97 96 VAL CG1 C 20.921 0.053 2 1059 97 96 VAL CG2 C 20.949 0.057 2 1060 97 96 VAL N N 119.818 0.020 1 1061 98 97 LYS H H 8.466 0.003 1 1062 98 97 LYS HA H 4.333 0.006 1 1063 98 97 LYS HB2 H 1.809 0.004 2 1064 98 97 LYS HB3 H 1.743 0.004 2 1065 98 97 LYS HG2 H 1.450 0.001 2 1066 98 97 LYS HG3 H 1.410 0.005 2 1067 98 97 LYS HD2 H 1.669 0.003 1 1068 98 97 LYS HD3 H 1.669 0.003 1 1069 98 97 LYS HE2 H 2.985 0.003 1 1070 98 97 LYS HE3 H 2.985 0.003 1 1071 98 97 LYS C C 176.426 0.000 1 1072 98 97 LYS CA C 56.169 0.034 1 1073 98 97 LYS CB C 33.048 0.021 1 1074 98 97 LYS CG C 24.875 0.023 1 1075 98 97 LYS CD C 29.086 0.013 1 1076 98 97 LYS CE C 42.118 0.000 1 1077 98 97 LYS N N 125.912 0.030 1 1078 99 98 ARG H H 8.468 0.004 1 1079 99 98 ARG HA H 4.369 0.002 1 1080 99 98 ARG HB2 H 1.753 0.003 2 1081 99 98 ARG HB3 H 1.834 0.002 2 1082 99 98 ARG HG2 H 1.655 0.004 2 1083 99 98 ARG HG3 H 1.612 0.005 2 1084 99 98 ARG HD2 H 3.162 0.005 1 1085 99 98 ARG HD3 H 3.162 0.005 1 1086 99 98 ARG C C 176.230 0.006 1 1087 99 98 ARG CA C 55.994 0.019 1 1088 99 98 ARG CB C 31.164 0.047 1 1089 99 98 ARG CG C 27.210 0.035 1 1090 99 98 ARG CD C 43.346 0.010 1 1091 99 98 ARG N N 123.544 0.014 1 1092 100 99 SER H H 8.507 0.001 1 1093 100 99 SER HA H 4.452 0.003 1 1094 100 99 SER HB2 H 3.961 0.004 2 1095 100 99 SER HB3 H 3.873 0.006 2 1096 100 99 SER C C 174.555 0.004 1 1097 100 99 SER CA C 58.036 0.059 1 1098 100 99 SER CB C 64.139 0.032 1 1099 100 99 SER N N 117.781 0.039 1 1100 101 100 ALA H H 8.529 0.003 1 1101 101 100 ALA HA H 4.270 0.002 1 1102 101 100 ALA HB H 1.432 0.002 1 1103 101 100 ALA C C 178.046 0.000 1 1104 101 100 ALA CA C 53.270 0.027 1 1105 101 100 ALA CB C 19.032 0.020 1 1106 101 100 ALA N N 126.090 0.017 1 1107 102 101 ALA H H 8.219 0.003 1 1108 102 101 ALA HA H 4.227 0.003 1 1109 102 101 ALA HB H 1.386 0.005 1 1110 102 101 ALA C C 178.253 0.009 1 1111 102 101 ALA CA C 52.995 0.029 1 1112 102 101 ALA CB C 19.078 0.021 1 1113 102 101 ALA N N 121.750 0.007 1 1114 103 102 GLU H H 8.100 0.004 1 1115 103 102 GLU HA H 4.202 0.002 1 1116 103 102 GLU HB2 H 2.008 0.007 2 1117 103 102 GLU HB3 H 1.941 0.012 2 1118 103 102 GLU HG2 H 2.233 0.005 1 1119 103 102 GLU HG3 H 2.233 0.005 1 1120 103 102 GLU C C 176.515 0.020 1 1121 103 102 GLU CA C 56.669 0.021 1 1122 103 102 GLU CB C 30.162 0.044 1 1123 103 102 GLU CG C 36.490 0.043 1 1124 103 102 GLU N N 118.819 0.011 1 1125 104 103 MET H H 8.086 0.005 1 1126 104 103 MET HA H 4.332 0.004 1 1127 104 103 MET HB2 H 1.861 0.004 1 1128 104 103 MET HB3 H 1.861 0.004 1 1129 104 103 MET HG2 H 2.412 0.005 2 1130 104 103 MET HG3 H 2.345 0.006 2 1131 104 103 MET HE H 2.025 0.002 1 1132 104 103 MET C C 175.861 0.016 1 1133 104 103 MET CA C 55.869 0.025 1 1134 104 103 MET CB C 32.993 0.017 1 1135 104 103 MET CG C 31.889 0.025 1 1136 104 103 MET CE C 16.843 0.021 1 1137 104 103 MET N N 120.178 0.015 1 1138 105 104 TYR H H 8.137 0.002 1 1139 105 104 TYR HA H 4.652 0.004 1 1140 105 104 TYR HB2 H 2.900 0.003 2 1141 105 104 TYR HB3 H 3.173 0.003 2 1142 105 104 TYR HD1 H 7.134 0.005 1 1143 105 104 TYR HD2 H 7.134 0.005 1 1144 105 104 TYR HE1 H 6.814 0.005 1 1145 105 104 TYR HE2 H 6.814 0.005 1 1146 105 104 TYR C C 175.318 0.003 1 1147 105 104 TYR CA C 57.585 0.021 1 1148 105 104 TYR CB C 38.891 0.033 1 1149 105 104 TYR CD1 C 133.267 0.000 1 1150 105 104 TYR CE1 C 118.138 0.000 1 1151 105 104 TYR N N 120.369 0.013 1 1152 106 105 GLY H H 7.892 0.003 1 1153 106 105 GLY HA2 H 3.736 0.001 2 1154 106 105 GLY HA3 H 3.761 0.001 2 1155 106 105 GLY C C 178.899 0.013 1 1156 106 105 GLY CA C 46.164 0.048 1 1157 106 105 GLY N N 116.265 0.005 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "RNA (5'-R(*AP*UP*UP*UP*UP*UP*C)-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 1 1 A H1' H 6.081 0.002 1 2 1 1 A H2 H 8.489 0.001 1 3 1 1 A H2' H 4.878 0.002 1 4 1 1 A H3' H 4.962 0.006 1 5 1 1 A H4' H 5.168 0.003 1 6 1 1 A H5' H 3.700 0.003 2 7 1 1 A H5'' H 4.353 0.002 2 8 1 1 A H8 H 8.349 0.002 1 9 1 1 A C1' C 92.212 0.023 1 10 2 2 U H1' H 6.309 0.001 1 11 2 2 U H2' H 4.540 0.003 1 12 2 2 U H3' H 4.826 0.007 1 13 2 2 U H4' H 4.512 0.002 1 14 2 2 U H5 H 5.889 0.003 1 15 2 2 U H5' H 4.321 0.003 2 16 2 2 U H5'' H 4.165 0.003 2 17 2 2 U H6 H 8.049 0.002 1 18 2 2 U C1' C 89.809 0.007 1 19 2 2 U C2' C 75.821 0.004 1 20 2 2 U C3' C 76.926 0.045 1 21 2 2 U C4' C 86.890 0.006 1 22 2 2 U C5 C 95.625 0.000 1 23 2 2 U C5' C 68.910 0.022 1 24 3 3 U H1' H 6.462 0.003 1 25 3 3 U H2' H 4.565 0.003 1 26 3 3 U H3' H 4.887 0.004 1 27 3 3 U H4' H 4.324 0.001 1 28 3 3 U H5 H 5.942 0.003 1 29 3 3 U H5' H 4.657 0.000 2 30 3 3 U H5'' H 4.609 0.002 2 31 3 3 U H6 H 8.062 0.003 1 32 3 3 U C1' C 88.869 0.000 1 33 3 3 U C2' C 75.758 0.000 1 34 3 3 U C3' C 79.018 0.000 1 35 3 3 U C4' C 87.982 0.000 1 36 3 3 U C5' C 68.875 0.008 1 37 4 4 U H1' H 6.083 0.002 1 38 4 4 U H2' H 4.163 0.002 1 39 4 4 U H3 H 10.910 0.009 1 40 4 4 U H3' H 4.616 0.002 1 41 4 4 U H4' H 3.837 0.003 1 42 4 4 U H5 H 4.749 0.005 1 43 4 4 U H5' H 3.402 0.004 2 44 4 4 U H5'' H 2.057 0.007 2 45 4 4 U H6 H 7.084 0.002 1 46 4 4 U C1' C 88.087 0.008 1 47 4 4 U C2' C 76.039 0.002 1 48 4 4 U C3' C 80.771 0.011 1 49 4 4 U C4' C 87.201 0.004 1 50 4 4 U C5' C 67.489 0.011 1 51 5 5 U H1' H 5.837 0.002 1 52 5 5 U H2' H 4.382 0.004 1 53 5 5 U H3' H 4.893 0.003 1 54 5 5 U H4' H 4.456 0.002 1 55 5 5 U H5 H 6.185 0.004 1 56 5 5 U H5' H 4.278 0.002 2 57 5 5 U H5'' H 3.922 0.002 2 58 5 5 U H6 H 7.738 0.002 1 59 5 5 U C1' C 89.017 0.011 1 60 5 5 U C2' C 76.241 0.020 1 61 5 5 U C3' C 77.274 0.009 1 62 5 5 U C4' C 87.354 0.022 1 63 5 5 U C5' C 68.561 0.005 1 64 6 6 U H1' H 6.081 0.003 1 65 6 6 U H2' H 4.483 0.005 1 66 6 6 U H3' H 4.746 0.004 1 67 6 6 U H4' H 4.577 0.003 1 68 6 6 U H5 H 6.195 0.002 1 69 6 6 U H5' H 4.510 0.001 2 70 6 6 U H5'' H 4.278 0.005 2 71 6 6 U H6 H 8.141 0.003 1 72 6 6 U C1' C 89.196 0.009 1 73 6 6 U C2' C 75.670 0.013 1 74 6 6 U C3' C 77.919 0.089 1 75 6 6 U C4' C 86.108 0.004 1 76 6 6 U C5' C 69.181 0.026 1 77 7 7 C H1' H 5.965 0.013 1 78 7 7 C H2' H 4.268 0.000 1 79 7 7 C H3' H 4.339 0.000 1 80 7 7 C H4' H 4.261 0.010 1 81 7 7 C H5 H 6.105 0.004 1 82 7 7 C H5' H 4.268 0.000 2 83 7 7 C H5'' H 4.150 0.002 2 84 7 7 C H6 H 7.933 0.004 1 85 7 7 C C1' C 92.267 0.000 1 86 7 7 C C2' C 76.951 0.000 1 87 7 7 C C5 C 99.159 0.000 1 88 7 7 C C5' C 67.229 0.004 1 stop_ save_