data_19290 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of human TDP-43 tandem RRMs in complex with UG-rich RNA ; _BMRB_accession_number 19290 _BMRB_flat_file_name bmr19290.str _Entry_type original _Submission_date 2013-06-07 _Accession_date 2013-06-07 _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 Lukavsky Peter Josef. . 2 Daujotyte D. . . 3 Tollervey J. R. . 4 Ule J. . . 5 Stuani C. . . 6 Buratti E. . . 7 Baralle F. E. . 8 Damberger F. F. . 9 Allain F. H.T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1155 "13C chemical shifts" 864 "15N chemical shifts" 182 "31P chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-05 update BMRB 'update entry citation' 2013-11-26 update author 'add chemical shifts of RNA' 2013-06-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular basis of UG-rich RNA recognition by the human splicing factor TDP-43.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24240615 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lukavsky Peter J. . 2 Daujotyte Dalia . . 3 Tollervey James R. . 4 Ule Jernej . . 5 Stuani Cristiana . . 6 Buratti Emanuele . . 7 Baralle Francisco E. . 8 Damberger Fred F. . 9 Allain 'Frederic H-T' . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 20 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1443 _Page_last 1449 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NMR structure of human TDP-43 tandem RRMs in complex with UG-rich RNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TAR DNA-BINDING PROTEIN 43' $TAR_DNA-BINDING_PROTEIN_43 5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-3' $5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-3' stop_ _System_molecular_weight 23888.85602 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TAR_DNA-BINDING_PROTEIN_43 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAR_DNA-BINDING_PROTEIN_43 _Molecular_mass 19955.5578 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 174 _Mol_residue_sequence ; GSHMASKTSDLIVLGLPWKT TEQDLKEYFSTFGEVLMVQV KKDLKTGHSKGFGFVRFTEY ETQVKVMSQRHMIDGRWCDC KLPNSKQSQDEPLRSRKVFV GRCTEDMTEDELREFFSQYG DVMDVFIPKPFRAFAFVTFA DDQIAQSLCGEDLIIKGISV HISNAEPKHNSNRQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ALA 6 SER 7 LYS 8 THR 9 SER 10 ASP 11 LEU 12 ILE 13 VAL 14 LEU 15 GLY 16 LEU 17 PRO 18 TRP 19 LYS 20 THR 21 THR 22 GLU 23 GLN 24 ASP 25 LEU 26 LYS 27 GLU 28 TYR 29 PHE 30 SER 31 THR 32 PHE 33 GLY 34 GLU 35 VAL 36 LEU 37 MET 38 VAL 39 GLN 40 VAL 41 LYS 42 LYS 43 ASP 44 LEU 45 LYS 46 THR 47 GLY 48 HIS 49 SER 50 LYS 51 GLY 52 PHE 53 GLY 54 PHE 55 VAL 56 ARG 57 PHE 58 THR 59 GLU 60 TYR 61 GLU 62 THR 63 GLN 64 VAL 65 LYS 66 VAL 67 MET 68 SER 69 GLN 70 ARG 71 HIS 72 MET 73 ILE 74 ASP 75 GLY 76 ARG 77 TRP 78 CYS 79 ASP 80 CYS 81 LYS 82 LEU 83 PRO 84 ASN 85 SER 86 LYS 87 GLN 88 SER 89 GLN 90 ASP 91 GLU 92 PRO 93 LEU 94 ARG 95 SER 96 ARG 97 LYS 98 VAL 99 PHE 100 VAL 101 GLY 102 ARG 103 CYS 104 THR 105 GLU 106 ASP 107 MET 108 THR 109 GLU 110 ASP 111 GLU 112 LEU 113 ARG 114 GLU 115 PHE 116 PHE 117 SER 118 GLN 119 TYR 120 GLY 121 ASP 122 VAL 123 MET 124 ASP 125 VAL 126 PHE 127 ILE 128 PRO 129 LYS 130 PRO 131 PHE 132 ARG 133 ALA 134 PHE 135 ALA 136 PHE 137 VAL 138 THR 139 PHE 140 ALA 141 ASP 142 ASP 143 GLN 144 ILE 145 ALA 146 GLN 147 SER 148 LEU 149 CYS 150 GLY 151 GLU 152 ASP 153 LEU 154 ILE 155 ILE 156 LYS 157 GLY 158 ILE 159 SER 160 VAL 161 HIS 162 ILE 163 SER 164 ASN 165 ALA 166 GLU 167 PRO 168 LYS 169 HIS 170 ASN 171 SER 172 ASN 173 ARG 174 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4BS2 "Nmr Structure Of Human Tdp-43 Tandem Rrms In Complex With Ug-rich Rna" 99.43 174 100.00 100.00 2.71e-125 DBJ BAD96474 "TAR DNA binding protein variant [Homo sapiens]" 96.55 414 99.40 99.40 1.46e-119 DBJ BAE87159 "unnamed protein product [Macaca fascicularis]" 95.40 298 98.80 98.80 1.51e-116 DBJ BAG35326 "unnamed protein product [Homo sapiens]" 96.55 414 100.00 100.00 2.05e-120 DBJ BAG58707 "unnamed protein product [Homo sapiens]" 78.16 298 99.26 100.00 3.70e-96 DBJ BAG61425 "unnamed protein product [Homo sapiens]" 96.55 330 99.40 100.00 3.96e-122 EMBL CAB43367 "hypothetical protein [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 EMBL CAG38565 "TARDBP [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 EMBL CAH92854 "hypothetical protein [Pongo abelii]" 96.55 414 100.00 100.00 2.00e-120 EMBL CAL37794 "hypothetical protein [synthetic construct]" 96.55 414 100.00 100.00 1.78e-120 GB AAA70033 "TAR DNA-binding protein-43 [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 GB AAH71657 "TARDBP protein [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 GB AAH95435 "TAR DNA binding protein [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 GB ABO32290 "TDP43 [Homo sapiens]" 96.55 416 100.00 100.00 2.28e-120 GB ABO32291 "TDP43 splice variant 1 [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 REF NP_001127597 "TAR DNA-binding protein 43 [Pongo abelii]" 96.55 414 100.00 100.00 2.00e-120 REF NP_031401 "TAR DNA-binding protein 43 [Homo sapiens]" 96.55 414 100.00 100.00 1.82e-120 REF XP_001102660 "PREDICTED: TAR DNA-binding protein 43 [Macaca mulatta]" 96.55 414 100.00 100.00 2.31e-120 REF XP_002750326 "PREDICTED: TAR DNA-binding protein 43 [Callithrix jacchus]" 96.55 414 97.62 99.40 6.87e-118 REF XP_003274288 "PREDICTED: TAR DNA-binding protein 43 isoform X1 [Nomascus leucogenys]" 96.55 414 100.00 100.00 2.00e-120 SP Q13148 "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" 96.55 414 100.00 100.00 1.82e-120 SP Q5R5W2 "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" 96.55 414 100.00 100.00 2.00e-120 stop_ save_ save_5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-3' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-3' _Molecular_mass 3933.29822 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence GUGUGAAUGAAU loop_ _Residue_seq_code _Residue_label 1 G 2 U 3 G 4 U 5 G 6 A 7 A 8 U 9 G 10 A 11 A 12 U 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 PDB 4BS2 4BS2 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TAR_DNA-BINDING_PROTEIN_43 Human 9606 Eukaryota Metazoa Homo sapiens $5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-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_type _Vector_name $TAR_DNA-BINDING_PROTEIN_43 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3)-RIL n/a . $5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-3' 'chemical synthesis' unknown unknown unknown . n/a . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR_DNA-BINDING_PROTEIN_43 0.7 mM '[U-13C; U-15N]' $5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-3' 0.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version any loop_ _Vendor _Address _Electronic_address 'Case et al' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version any loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_C13-edited_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C13-edited NOESY' _Sample_label $sample_1 save_ save_3D_N15-edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D N15-edited NOESY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.8], temp [298], pressure [0.0], ionStrength [50.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 6.800 . pH pressure 1 . atm temperature 298.000 . 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 0.0 internal indirect . . . 0.2514495299 DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4bs2/ebi/YP597CN-aug12.1_withRNA2_protein2.str.csh' loop_ _Experiment_label '3D C13-edited NOESY' '3D N15-edited NOESY' '2D NOESY' '2D TOCSY' '3D HCCH TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TAR DNA-BINDING PROTEIN 43' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 HIS HA H 4.057 0.02 1 2 3 3 HIS HB2 H 3.018 0.02 2 3 3 3 HIS HB3 H 2.746 0.02 2 4 3 3 HIS HD2 H 7.060 0.02 1 5 3 3 HIS HE1 H 8.165 0.02 1 6 3 3 HIS C C 177.092 0.30 1 7 3 3 HIS CA C 54.759 0.30 1 8 3 3 HIS CB C 31.646 0.30 1 9 3 3 HIS CD2 C 119.916 0.30 1 10 3 3 HIS CE1 C 137.273 0.30 1 11 4 4 MET H H 8.293 0.02 1 12 4 4 MET HA H 4.275 0.02 1 13 4 4 MET HB2 H 1.971 0.02 2 14 4 4 MET HB3 H 1.877 0.02 2 15 4 4 MET HG2 H 2.211 0.02 2 16 4 4 MET HG3 H 2.019 0.02 2 17 4 4 MET HE H 2.011 0.02 1 18 4 4 MET C C 175.524 0.30 1 19 4 4 MET CA C 54.911 0.30 1 20 4 4 MET CB C 32.491 0.30 1 21 4 4 MET CG C 31.376 0.30 1 22 4 4 MET CE C 16.735 0.30 1 23 4 4 MET N N 120.406 0.30 1 24 5 5 ALA H H 8.082 0.02 1 25 5 5 ALA HA H 4.195 0.02 1 26 5 5 ALA HB H 1.256 0.02 1 27 5 5 ALA C C 177.420 0.30 1 28 5 5 ALA CA C 52.397 0.30 1 29 5 5 ALA CB C 19.088 0.30 1 30 5 5 ALA N N 124.425 0.30 1 31 6 6 SER H H 8.035 0.02 1 32 6 6 SER HA H 4.056 0.02 1 33 6 6 SER HB2 H 3.397 0.02 2 34 6 6 SER HB3 H 3.356 0.02 2 35 6 6 SER C C 173.674 0.30 1 36 6 6 SER CA C 57.978 0.30 1 37 6 6 SER CB C 63.314 0.30 1 38 6 6 SER N N 115.065 0.30 1 39 7 7 LYS H H 8.024 0.02 1 40 7 7 LYS HA H 4.495 0.02 1 41 7 7 LYS HB2 H 1.822 0.02 2 42 7 7 LYS HB3 H 1.701 0.02 2 43 7 7 LYS HG2 H 1.385 0.02 1 44 7 7 LYS HG3 H 1.385 0.02 1 45 7 7 LYS HD2 H 1.608 0.02 1 46 7 7 LYS HD3 H 1.608 0.02 1 47 7 7 LYS HE2 H 2.891 0.02 1 48 7 7 LYS HE3 H 2.891 0.02 1 49 7 7 LYS C C 176.763 0.30 1 50 7 7 LYS CA C 55.599 0.30 1 51 7 7 LYS CB C 33.725 0.30 1 52 7 7 LYS CG C 24.593 0.30 1 53 7 7 LYS CD C 29.153 0.30 1 54 7 7 LYS CE C 41.799 0.30 1 55 7 7 LYS N N 122.798 0.30 1 56 8 8 THR H H 8.423 0.02 1 57 8 8 THR HA H 4.828 0.02 1 58 8 8 THR HB H 4.715 0.02 1 59 8 8 THR HG2 H 1.105 0.02 1 60 8 8 THR C C 174.077 0.30 1 61 8 8 THR CA C 60.005 0.30 1 62 8 8 THR CB C 71.686 0.30 1 63 8 8 THR CG2 C 22.003 0.30 1 64 8 8 THR N N 112.324 0.30 1 65 9 9 SER H H 8.532 0.02 1 66 9 9 SER HA H 4.650 0.02 1 67 9 9 SER HB2 H 3.938 0.02 2 68 9 9 SER HB3 H 3.635 0.02 2 69 9 9 SER C C 172.047 0.30 1 70 9 9 SER CA C 57.215 0.30 1 71 9 9 SER CB C 66.172 0.30 1 72 9 9 SER N N 114.170 0.30 1 73 10 10 ASP H H 8.739 0.02 1 74 10 10 ASP HA H 4.343 0.02 1 75 10 10 ASP HB2 H 2.923 0.02 2 76 10 10 ASP HB3 H 2.221 0.02 2 77 10 10 ASP C C 175.450 0.30 1 78 10 10 ASP CA C 55.976 0.30 1 79 10 10 ASP CB C 39.983 0.30 1 80 10 10 ASP N N 123.602 0.30 1 81 11 11 LEU H H 9.045 0.02 1 82 11 11 LEU HA H 4.781 0.02 1 83 11 11 LEU HB2 H 1.571 0.02 2 84 11 11 LEU HB3 H 1.037 0.02 2 85 11 11 LEU HG H 1.876 0.02 1 86 11 11 LEU HD1 H 0.746 0.02 1 87 11 11 LEU HD2 H 0.671 0.02 1 88 11 11 LEU C C 176.913 0.30 1 89 11 11 LEU CA C 52.719 0.30 1 90 11 11 LEU CB C 42.943 0.30 1 91 11 11 LEU CG C 26.192 0.30 1 92 11 11 LEU CD1 C 26.393 0.30 1 93 11 11 LEU CD2 C 22.893 0.30 1 94 11 11 LEU N N 119.819 0.30 1 95 12 12 ILE H H 9.087 0.02 1 96 12 12 ILE HA H 4.398 0.02 1 97 12 12 ILE HB H 1.184 0.02 1 98 12 12 ILE HG12 H 0.758 0.02 2 99 12 12 ILE HG13 H 0.422 0.02 2 100 12 12 ILE HG2 H 0.293 0.02 1 101 12 12 ILE HD1 H 0.521 0.02 1 102 12 12 ILE C C 172.345 0.30 1 103 12 12 ILE CA C 58.817 0.30 1 104 12 12 ILE CB C 41.189 0.30 1 105 12 12 ILE CG1 C 28.444 0.30 1 106 12 12 ILE CG2 C 14.826 0.30 1 107 12 12 ILE CD1 C 13.980 0.30 1 108 12 12 ILE N N 121.904 0.30 1 109 13 13 VAL H H 8.388 0.02 1 110 13 13 VAL HA H 4.623 0.02 1 111 13 13 VAL HB H 1.541 0.02 1 112 13 13 VAL HG1 H 0.687 0.02 1 113 13 13 VAL HG2 H 0.636 0.02 1 114 13 13 VAL C C 174.808 0.30 1 115 13 13 VAL CA C 60.071 0.30 1 116 13 13 VAL CB C 32.368 0.30 1 117 13 13 VAL CG1 C 21.396 0.30 1 118 13 13 VAL CG2 C 20.630 0.30 1 119 13 13 VAL N N 127.150 0.30 1 120 14 14 LEU H H 8.830 0.02 1 121 14 14 LEU HA H 4.290 0.02 1 122 14 14 LEU HB2 H 1.462 0.02 2 123 14 14 LEU HB3 H 0.943 0.02 2 124 14 14 LEU HG H 0.430 0.02 1 125 14 14 LEU HD1 H 0.421 0.02 1 126 14 14 LEU HD2 H 0.270 0.02 1 127 14 14 LEU C C 176.316 0.30 1 128 14 14 LEU CA C 53.586 0.30 1 129 14 14 LEU CB C 44.513 0.30 1 130 14 14 LEU CG C 26.193 0.30 1 131 14 14 LEU CD1 C 26.193 0.30 1 132 14 14 LEU CD2 C 22.906 0.30 1 133 14 14 LEU N N 125.844 0.30 1 134 15 15 GLY H H 7.941 0.02 1 135 15 15 GLY HA2 H 4.178 0.02 2 136 15 15 GLY HA3 H 3.359 0.02 2 137 15 15 GLY C C 174.047 0.30 1 138 15 15 GLY CA C 45.088 0.30 1 139 15 15 GLY N N 106.878 0.30 1 140 16 16 LEU H H 6.768 0.02 1 141 16 16 LEU HA H 3.889 0.02 1 142 16 16 LEU HB2 H 1.084 0.02 2 143 16 16 LEU HB3 H 0.973 0.02 2 144 16 16 LEU HG H 0.696 0.02 1 145 16 16 LEU HD1 H 0.518 0.02 1 146 16 16 LEU HD2 H 0.518 0.02 1 147 16 16 LEU CA C 52.510 0.30 1 148 16 16 LEU CB C 42.383 0.30 1 149 16 16 LEU CG C 25.047 0.30 1 150 16 16 LEU CD1 C 26.409 0.30 1 151 16 16 LEU N N 116.267 0.30 1 152 17 17 PRO HA H 4.663 0.02 1 153 17 17 PRO HB2 H 2.160 0.02 1 154 17 17 PRO HB3 H 2.160 0.02 1 155 17 17 PRO HG2 H 2.025 0.02 1 156 17 17 PRO HG3 H 2.025 0.02 1 157 17 17 PRO C C 177.913 0.30 1 158 17 17 PRO CA C 62.502 0.30 1 159 17 17 PRO CB C 31.372 0.30 1 160 17 17 PRO CG C 28.882 0.30 1 161 18 18 TRP H H 7.154 0.02 1 162 18 18 TRP HA H 4.386 0.02 1 163 18 18 TRP HB2 H 3.350 0.02 2 164 18 18 TRP HB3 H 2.976 0.02 2 165 18 18 TRP HD1 H 7.191 0.02 1 166 18 18 TRP HE1 H 9.696 0.02 1 167 18 18 TRP HE3 H 7.152 0.02 1 168 18 18 TRP HZ2 H 6.443 0.02 1 169 18 18 TRP HZ3 H 6.596 0.02 1 170 18 18 TRP HH2 H 6.848 0.02 1 171 18 18 TRP C C 177.271 0.30 1 172 18 18 TRP CA C 57.728 0.30 1 173 18 18 TRP CB C 29.712 0.30 1 174 18 18 TRP CD1 C 128.985 0.30 1 175 18 18 TRP CE3 C 120.476 0.30 1 176 18 18 TRP CZ2 C 113.797 0.30 1 177 18 18 TRP CZ3 C 121.557 0.30 1 178 18 18 TRP CH2 C 124.667 0.30 1 179 18 18 TRP N N 123.147 0.30 1 180 18 18 TRP NE1 N 129.920 0.30 1 181 19 19 LYS H H 8.017 0.02 1 182 19 19 LYS HA H 4.222 0.02 1 183 19 19 LYS HB2 H 1.879 0.02 2 184 19 19 LYS HB3 H 1.720 0.02 2 185 19 19 LYS HG2 H 1.344 0.02 2 186 19 19 LYS HG3 H 1.249 0.02 2 187 19 19 LYS HD2 H 1.550 0.02 1 188 19 19 LYS HD3 H 1.550 0.02 1 189 19 19 LYS HE2 H 2.862 0.02 1 190 19 19 LYS HE3 H 2.862 0.02 1 191 19 19 LYS C C 176.719 0.30 1 192 19 19 LYS CA C 56.390 0.30 1 193 19 19 LYS CB C 32.050 0.30 1 194 19 19 LYS CG C 23.506 0.30 1 195 19 19 LYS CD C 29.079 0.30 1 196 19 19 LYS CE C 41.565 0.30 1 197 19 19 LYS N N 110.765 0.30 1 198 20 20 THR H H 7.416 0.02 1 199 20 20 THR HA H 4.024 0.02 1 200 20 20 THR HB H 3.679 0.02 1 201 20 20 THR HG2 H 1.104 0.02 1 202 20 20 THR C C 175.495 0.30 1 203 20 20 THR CA C 65.706 0.30 1 204 20 20 THR CB C 68.224 0.30 1 205 20 20 THR CG2 C 23.048 0.30 1 206 20 20 THR N N 120.716 0.30 1 207 21 21 THR H H 9.170 0.02 1 208 21 21 THR HA H 4.614 0.02 1 209 21 21 THR HB H 4.616 0.02 1 210 21 21 THR HG2 H 1.326 0.02 1 211 21 21 THR C C 175.584 0.30 1 212 21 21 THR CA C 60.028 0.30 1 213 21 21 THR CB C 73.054 0.30 1 214 21 21 THR CG2 C 21.535 0.30 1 215 21 21 THR N N 119.736 0.30 1 216 22 22 GLU H H 9.332 0.02 1 217 22 22 GLU HA H 3.593 0.02 1 218 22 22 GLU HB2 H 2.024 0.02 2 219 22 22 GLU HB3 H 1.882 0.02 2 220 22 22 GLU HG2 H 2.343 0.02 2 221 22 22 GLU HG3 H 2.214 0.02 2 222 22 22 GLU C C 177.838 0.30 1 223 22 22 GLU CA C 61.077 0.30 1 224 22 22 GLU CB C 28.592 0.30 1 225 22 22 GLU CG C 38.387 0.30 1 226 22 22 GLU N N 119.970 0.30 1 227 23 23 GLN H H 8.220 0.02 1 228 23 23 GLN HA H 3.912 0.02 1 229 23 23 GLN HB2 H 2.068 0.02 2 230 23 23 GLN HB3 H 1.841 0.02 2 231 23 23 GLN HG2 H 2.391 0.02 2 232 23 23 GLN HG3 H 2.305 0.02 2 233 23 23 GLN HE21 H 7.751 0.02 1 234 23 23 GLN HE22 H 6.777 0.02 1 235 23 23 GLN C C 178.122 0.30 1 236 23 23 GLN CA C 59.185 0.30 1 237 23 23 GLN CB C 27.588 0.30 1 238 23 23 GLN CG C 33.314 0.30 1 239 23 23 GLN N N 119.269 0.30 1 240 23 23 GLN NE2 N 112.655 0.30 1 241 24 24 ASP H H 7.391 0.02 1 242 24 24 ASP HA H 4.240 0.02 1 243 24 24 ASP HB2 H 3.002 0.02 2 244 24 24 ASP HB3 H 2.590 0.02 2 245 24 24 ASP C C 179.585 0.30 1 246 24 24 ASP CA C 57.179 0.30 1 247 24 24 ASP CB C 41.174 0.30 1 248 24 24 ASP N N 119.372 0.30 1 249 25 25 LEU H H 8.033 0.02 1 250 25 25 LEU HA H 3.919 0.02 1 251 25 25 LEU HB2 H 1.739 0.02 2 252 25 25 LEU HB3 H 1.583 0.02 2 253 25 25 LEU HG H 1.701 0.02 1 254 25 25 LEU HD1 H 0.731 0.02 1 255 25 25 LEU HD2 H 0.699 0.02 1 256 25 25 LEU C C 178.331 0.30 1 257 25 25 LEU CA C 57.463 0.30 1 258 25 25 LEU CB C 42.567 0.30 1 259 25 25 LEU CG C 26.239 0.30 1 260 25 25 LEU CD1 C 26.260 0.30 1 261 25 25 LEU CD2 C 24.146 0.30 1 262 25 25 LEU N N 119.946 0.30 1 263 26 26 LYS H H 8.612 0.02 1 264 26 26 LYS HA H 3.784 0.02 1 265 26 26 LYS HB2 H 2.003 0.02 2 266 26 26 LYS HB3 H 1.837 0.02 2 267 26 26 LYS HG2 H 1.392 0.02 2 268 26 26 LYS HG3 H 1.208 0.02 2 269 26 26 LYS HD2 H 1.568 0.02 1 270 26 26 LYS HD3 H 1.568 0.02 1 271 26 26 LYS HE2 H 2.836 0.02 1 272 26 26 LYS HE3 H 2.836 0.02 1 273 26 26 LYS C C 179.241 0.30 1 274 26 26 LYS CA C 60.373 0.30 1 275 26 26 LYS CB C 32.040 0.30 1 276 26 26 LYS CG C 25.288 0.30 1 277 26 26 LYS CD C 29.142 0.30 1 278 26 26 LYS CE C 41.941 0.30 1 279 26 26 LYS N N 120.564 0.30 1 280 27 27 GLU H H 8.194 0.02 1 281 27 27 GLU HA H 3.911 0.02 1 282 27 27 GLU HB2 H 2.078 0.02 2 283 27 27 GLU HB3 H 2.020 0.02 2 284 27 27 GLU HG2 H 2.383 0.02 2 285 27 27 GLU HG3 H 2.236 0.02 2 286 27 27 GLU C C 178.644 0.30 1 287 27 27 GLU CA C 59.461 0.30 1 288 27 27 GLU CB C 29.321 0.30 1 289 27 27 GLU CG C 36.143 0.30 1 290 27 27 GLU N N 120.089 0.30 1 291 28 28 TYR H H 7.870 0.02 1 292 28 28 TYR HA H 4.094 0.02 1 293 28 28 TYR HB2 H 3.033 0.02 2 294 28 28 TYR HB3 H 2.427 0.02 2 295 28 28 TYR HD1 H 5.962 0.02 3 296 28 28 TYR HD2 H 5.962 0.02 3 297 28 28 TYR HE1 H 6.428 0.02 3 298 28 28 TYR HE2 H 6.428 0.02 3 299 28 28 TYR C C 178.152 0.30 1 300 28 28 TYR CA C 61.744 0.30 1 301 28 28 TYR CB C 38.164 0.30 1 302 28 28 TYR CD1 C 132.125 0.30 3 303 28 28 TYR CD2 C 132.125 0.30 3 304 28 28 TYR CE1 C 118.200 0.30 3 305 28 28 TYR CE2 C 118.200 0.30 3 306 28 28 TYR N N 118.090 0.30 1 307 29 29 PHE H H 8.831 0.02 1 308 29 29 PHE HA H 4.474 0.02 1 309 29 29 PHE HB2 H 3.409 0.02 2 310 29 29 PHE HB3 H 2.814 0.02 2 311 29 29 PHE HD1 H 7.201 0.02 3 312 29 29 PHE HD2 H 7.201 0.02 3 313 29 29 PHE HE1 H 6.578 0.02 3 314 29 29 PHE HE2 H 6.578 0.02 3 315 29 29 PHE HZ H 6.593 0.02 1 316 29 29 PHE C C 177.958 0.30 1 317 29 29 PHE CA C 62.494 0.30 1 318 29 29 PHE CB C 38.193 0.30 1 319 29 29 PHE CD1 C 131.504 0.30 3 320 29 29 PHE CD2 C 131.504 0.30 3 321 29 29 PHE CE1 C 130.961 0.30 3 322 29 29 PHE CE2 C 130.961 0.30 3 323 29 29 PHE CZ C 129.801 0.30 1 324 29 29 PHE N N 116.488 0.30 1 325 30 30 SER H H 8.181 0.02 1 326 30 30 SER HA H 5.084 0.02 1 327 30 30 SER HB2 H 4.004 0.02 2 328 30 30 SER HB3 H 3.960 0.02 2 329 30 30 SER C C 175.107 0.30 1 330 30 30 SER CA C 61.368 0.30 1 331 30 30 SER CB C 63.068 0.30 1 332 30 30 SER N N 115.006 0.30 1 333 31 31 THR H H 7.245 0.02 1 334 31 31 THR HA H 3.893 0.02 1 335 31 31 THR HB H 3.714 0.02 1 336 31 31 THR HG2 H 1.012 0.02 1 337 31 31 THR C C 175.569 0.30 1 338 31 31 THR CA C 64.308 0.30 1 339 31 31 THR CB C 68.746 0.30 1 340 31 31 THR CG2 C 20.750 0.30 1 341 31 31 THR N N 112.255 0.30 1 342 32 32 PHE H H 7.775 0.02 1 343 32 32 PHE HA H 4.184 0.02 1 344 32 32 PHE HB2 H 2.907 0.02 2 345 32 32 PHE HB3 H 2.659 0.02 2 346 32 32 PHE HD1 H 7.190 0.02 3 347 32 32 PHE HD2 H 7.190 0.02 3 348 32 32 PHE HE1 H 7.074 0.02 3 349 32 32 PHE HE2 H 7.074 0.02 3 350 32 32 PHE HZ H 7.449 0.02 1 351 32 32 PHE C C 175.465 0.30 1 352 32 32 PHE CA C 59.758 0.30 1 353 32 32 PHE CB C 39.526 0.30 1 354 32 32 PHE CD1 C 131.936 0.30 3 355 32 32 PHE CD2 C 131.936 0.30 3 356 32 32 PHE CE1 C 131.546 0.30 3 357 32 32 PHE CE2 C 131.546 0.30 3 358 32 32 PHE CZ C 130.514 0.30 1 359 32 32 PHE N N 118.639 0.30 1 360 33 33 GLY H H 7.498 0.02 1 361 33 33 GLY HA2 H 4.125 0.02 2 362 33 33 GLY HA3 H 3.904 0.02 2 363 33 33 GLY C C 170.061 0.30 1 364 33 33 GLY CA C 44.598 0.30 1 365 33 33 GLY N N 105.565 0.30 1 366 34 34 GLU H H 8.191 0.02 1 367 34 34 GLU HA H 4.215 0.02 1 368 34 34 GLU HB2 H 2.065 0.02 2 369 34 34 GLU HB3 H 1.967 0.02 2 370 34 34 GLU HG2 H 2.207 0.02 2 371 34 34 GLU HG3 H 2.060 0.02 2 372 34 34 GLU C C 176.734 0.30 1 373 34 34 GLU CA C 58.115 0.30 1 374 34 34 GLU CB C 30.103 0.30 1 375 34 34 GLU CG C 36.600 0.30 1 376 34 34 GLU N N 117.448 0.30 1 377 35 35 VAL H H 8.770 0.02 1 378 35 35 VAL HA H 3.953 0.02 1 379 35 35 VAL HB H 1.784 0.02 1 380 35 35 VAL HG1 H 0.516 0.02 1 381 35 35 VAL HG2 H 0.841 0.02 1 382 35 35 VAL C C 175.659 0.30 1 383 35 35 VAL CA C 61.417 0.30 1 384 35 35 VAL CB C 34.003 0.30 1 385 35 35 VAL CG1 C 22.869 0.30 1 386 35 35 VAL CG2 C 21.832 0.30 1 387 35 35 VAL N N 126.726 0.30 1 388 36 36 LEU H H 8.809 0.02 1 389 36 36 LEU HA H 4.227 0.02 1 390 36 36 LEU HB2 H 1.144 0.02 2 391 36 36 LEU HB3 H 1.071 0.02 2 392 36 36 LEU HG H 1.406 0.02 1 393 36 36 LEU HD1 H 0.727 0.02 1 394 36 36 LEU HD2 H 0.687 0.02 1 395 36 36 LEU C C 176.480 0.30 1 396 36 36 LEU CA C 55.184 0.30 1 397 36 36 LEU CB C 44.605 0.30 1 398 36 36 LEU CG C 26.387 0.30 1 399 36 36 LEU CD1 C 24.725 0.30 1 400 36 36 LEU CD2 C 23.507 0.30 1 401 36 36 LEU N N 126.518 0.30 1 402 37 37 MET H H 7.201 0.02 1 403 37 37 MET HA H 4.442 0.02 1 404 37 37 MET HB2 H 1.801 0.02 2 405 37 37 MET HB3 H 1.580 0.02 2 406 37 37 MET HG2 H 2.350 0.02 2 407 37 37 MET HG3 H 2.256 0.02 2 408 37 37 MET HE H 1.663 0.02 1 409 37 37 MET C C 173.151 0.30 1 410 37 37 MET CA C 54.730 0.30 1 411 37 37 MET CB C 33.393 0.30 1 412 37 37 MET CG C 31.208 0.30 1 413 37 37 MET CE C 16.497 0.30 1 414 37 37 MET N N 117.899 0.30 1 415 38 38 VAL H H 8.217 0.02 1 416 38 38 VAL HA H 4.994 0.02 1 417 38 38 VAL HB H 1.881 0.02 1 418 38 38 VAL HG1 H 0.844 0.02 1 419 38 38 VAL HG2 H 0.862 0.02 1 420 38 38 VAL C C 174.495 0.30 1 421 38 38 VAL CA C 60.627 0.30 1 422 38 38 VAL CB C 35.801 0.30 1 423 38 38 VAL CG1 C 22.589 0.30 1 424 38 38 VAL CG2 C 20.450 0.30 1 425 38 38 VAL N N 119.033 0.30 1 426 39 39 GLN H H 8.657 0.02 1 427 39 39 GLN HA H 4.713 0.02 1 428 39 39 GLN HB2 H 2.016 0.02 1 429 39 39 GLN HB3 H 2.016 0.02 1 430 39 39 GLN HG2 H 2.384 0.02 1 431 39 39 GLN HG3 H 2.384 0.02 1 432 39 39 GLN HE21 H 7.355 0.02 1 433 39 39 GLN HE22 H 6.944 0.02 1 434 39 39 GLN C C 174.599 0.30 1 435 39 39 GLN CA C 54.876 0.30 1 436 39 39 GLN CB C 34.321 0.30 1 437 39 39 GLN CG C 34.375 0.30 1 438 39 39 GLN N N 121.151 0.30 1 439 39 39 GLN NE2 N 109.206 0.30 1 440 40 40 VAL H H 8.989 0.02 1 441 40 40 VAL HA H 3.993 0.02 1 442 40 40 VAL HB H 1.768 0.02 1 443 40 40 VAL HG1 H 0.597 0.02 1 444 40 40 VAL HG2 H 0.784 0.02 1 445 40 40 VAL C C 176.136 0.30 1 446 40 40 VAL CA C 62.867 0.30 1 447 40 40 VAL CB C 33.889 0.30 1 448 40 40 VAL CG1 C 22.108 0.30 1 449 40 40 VAL CG2 C 20.714 0.30 1 450 40 40 VAL N N 124.836 0.30 1 451 41 41 LYS H H 7.946 0.02 1 452 41 41 LYS HA H 4.327 0.02 1 453 41 41 LYS CA C 54.421 0.30 1 454 41 41 LYS CB C 31.739 0.30 1 455 41 41 LYS CD C 30.046 0.30 1 456 41 41 LYS N N 125.934 0.30 1 457 42 42 LYS HA H 4.738 0.02 1 458 42 42 LYS HB2 H 1.428 0.02 2 459 42 42 LYS HB3 H 1.348 0.02 2 460 42 42 LYS HG2 H 1.275 0.02 2 461 42 42 LYS HG3 H 1.099 0.02 2 462 42 42 LYS HD2 H 1.577 0.02 2 463 42 42 LYS HD3 H 1.503 0.02 2 464 42 42 LYS HE2 H 2.870 0.02 1 465 42 42 LYS HE3 H 2.870 0.02 1 466 42 42 LYS C C 175.554 0.30 1 467 42 42 LYS CA C 54.205 0.30 1 468 42 42 LYS CB C 35.695 0.30 1 469 42 42 LYS CG C 24.526 0.30 1 470 42 42 LYS CD C 28.997 0.30 1 471 42 42 LYS CE C 41.898 0.30 1 472 43 43 ASP H H 8.631 0.02 1 473 43 43 ASP HA H 4.435 0.02 1 474 43 43 ASP HB2 H 2.894 0.02 2 475 43 43 ASP HB3 H 2.398 0.02 2 476 43 43 ASP C C 177.495 0.30 1 477 43 43 ASP CA C 53.847 0.30 1 478 43 43 ASP CB C 42.745 0.30 1 479 43 43 ASP N N 121.994 0.30 1 480 44 44 LEU H H 8.806 0.02 1 481 44 44 LEU HA H 3.961 0.02 1 482 44 44 LEU HB2 H 1.644 0.02 2 483 44 44 LEU HB3 H 1.508 0.02 2 484 44 44 LEU HG H 1.659 0.02 1 485 44 44 LEU HD1 H 0.815 0.02 1 486 44 44 LEU HD2 H 0.774 0.02 1 487 44 44 LEU C C 178.211 0.30 1 488 44 44 LEU CA C 57.236 0.30 1 489 44 44 LEU CB C 41.669 0.30 1 490 44 44 LEU CG C 26.983 0.30 1 491 44 44 LEU CD1 C 24.625 0.30 1 492 44 44 LEU CD2 C 23.301 0.30 1 493 44 44 LEU N N 128.582 0.30 1 494 45 45 LYS H H 8.388 0.02 1 495 45 45 LYS HA H 4.155 0.02 1 496 45 45 LYS HB2 H 1.879 0.02 2 497 45 45 LYS HB3 H 1.785 0.02 2 498 45 45 LYS HG2 H 1.388 0.02 2 499 45 45 LYS HG3 H 1.268 0.02 2 500 45 45 LYS HD2 H 1.596 0.02 1 501 45 45 LYS HD3 H 1.596 0.02 1 502 45 45 LYS HE2 H 2.879 0.02 1 503 45 45 LYS HE3 H 2.879 0.02 1 504 45 45 LYS C C 178.510 0.30 1 505 45 45 LYS CA C 58.234 0.30 1 506 45 45 LYS CB C 32.532 0.30 1 507 45 45 LYS CG C 25.003 0.30 1 508 45 45 LYS CD C 28.692 0.30 1 509 45 45 LYS CE C 41.674 0.30 1 510 45 45 LYS N N 117.252 0.30 1 511 46 46 THR H H 7.956 0.02 1 512 46 46 THR HA H 4.195 0.02 1 513 46 46 THR HB H 3.793 0.02 1 514 46 46 THR HG2 H 1.012 0.02 1 515 46 46 THR C C 176.375 0.30 1 516 46 46 THR CA C 61.576 0.30 1 517 46 46 THR CB C 70.755 0.30 1 518 46 46 THR CG2 C 20.870 0.30 1 519 46 46 THR N N 106.581 0.30 1 520 47 47 GLY H H 8.189 0.02 1 521 47 47 GLY HA2 H 4.087 0.02 2 522 47 47 GLY HA3 H 3.646 0.02 2 523 47 47 GLY C C 173.539 0.30 1 524 47 47 GLY CA C 45.438 0.30 1 525 47 47 GLY N N 110.470 0.30 1 526 48 48 HIS H H 7.804 0.02 1 527 48 48 HIS HA H 4.493 0.02 1 528 48 48 HIS HB2 H 2.989 0.02 2 529 48 48 HIS HB3 H 2.826 0.02 2 530 48 48 HIS HD2 H 6.820 0.02 1 531 48 48 HIS HE1 H 7.436 0.02 1 532 48 48 HIS CA C 55.340 0.30 1 533 48 48 HIS CB C 30.521 0.30 1 534 48 48 HIS CD2 C 117.708 0.30 1 535 48 48 HIS CE1 C 137.670 0.30 1 536 48 48 HIS N N 119.090 0.30 1 537 49 49 SER H H 8.089 0.02 1 538 49 49 SER HA H 4.304 0.02 1 539 49 49 SER HB2 H 3.906 0.02 2 540 49 49 SER HB3 H 3.646 0.02 2 541 49 49 SER C C 176.345 0.30 1 542 49 49 SER CA C 58.405 0.30 1 543 49 49 SER CB C 64.642 0.30 1 544 50 50 LYS H H 9.144 0.02 1 545 50 50 LYS HA H 4.458 0.02 1 546 50 50 LYS HB2 H 1.046 0.02 1 547 50 50 LYS HB3 H 1.046 0.02 1 548 50 50 LYS HG2 H 1.336 0.02 2 549 50 50 LYS HG3 H 1.199 0.02 2 550 50 50 LYS HD2 H 1.693 0.02 2 551 50 50 LYS HD3 H 1.528 0.02 2 552 50 50 LYS HE2 H 2.903 0.02 2 553 50 50 LYS HE3 H 2.828 0.02 2 554 50 50 LYS C C 178.107 0.30 1 555 50 50 LYS CA C 56.927 0.30 1 556 50 50 LYS CB C 33.372 0.30 1 557 50 50 LYS CG C 26.479 0.30 1 558 50 50 LYS CD C 29.763 0.30 1 559 50 50 LYS CE C 41.787 0.30 1 560 50 50 LYS N N 123.992 0.30 1 561 51 51 GLY H H 9.753 0.02 1 562 51 51 GLY HA2 H 4.129 0.02 2 563 51 51 GLY HA3 H 3.316 0.02 2 564 51 51 GLY C C 172.166 0.30 1 565 51 51 GLY CA C 45.913 0.30 1 566 51 51 GLY N N 107.794 0.30 1 567 52 52 PHE H H 7.092 0.02 1 568 52 52 PHE HA H 5.181 0.02 1 569 52 52 PHE HB2 H 3.076 0.02 2 570 52 52 PHE HB3 H 2.947 0.02 2 571 52 52 PHE HD1 H 6.663 0.02 3 572 52 52 PHE HD2 H 6.663 0.02 3 573 52 52 PHE HE1 H 7.254 0.02 3 574 52 52 PHE HE2 H 7.254 0.02 3 575 52 52 PHE HZ H 7.186 0.02 1 576 52 52 PHE C C 172.076 0.30 1 577 52 52 PHE CA C 55.033 0.30 1 578 52 52 PHE CB C 42.131 0.30 1 579 52 52 PHE CD1 C 132.632 0.30 3 580 52 52 PHE CD2 C 132.632 0.30 3 581 52 52 PHE CE1 C 131.126 0.30 3 582 52 52 PHE CE2 C 131.126 0.30 3 583 52 52 PHE CZ C 128.733 0.30 1 584 52 52 PHE N N 111.511 0.30 1 585 53 53 GLY H H 8.295 0.02 1 586 53 53 GLY HA2 H 4.025 0.02 1 587 53 53 GLY HA3 H 4.025 0.02 1 588 53 53 GLY C C 169.822 0.30 1 589 53 53 GLY CA C 44.828 0.30 1 590 53 53 GLY N N 106.907 0.30 1 591 54 54 PHE H H 9.110 0.02 1 592 54 54 PHE HA H 5.849 0.02 1 593 54 54 PHE HB2 H 2.626 0.02 2 594 54 54 PHE HB3 H 2.517 0.02 2 595 54 54 PHE HD1 H 6.681 0.02 3 596 54 54 PHE HD2 H 6.681 0.02 3 597 54 54 PHE HE1 H 6.734 0.02 3 598 54 54 PHE HE2 H 6.734 0.02 3 599 54 54 PHE HZ H 6.404 0.02 1 600 54 54 PHE C C 173.659 0.30 1 601 54 54 PHE CA C 56.143 0.30 1 602 54 54 PHE CB C 45.404 0.30 1 603 54 54 PHE CD1 C 131.003 0.30 3 604 54 54 PHE CD2 C 131.003 0.30 3 605 54 54 PHE CE1 C 130.787 0.30 3 606 54 54 PHE CE2 C 130.787 0.30 3 607 54 54 PHE CZ C 127.896 0.30 1 608 54 54 PHE N N 115.737 0.30 1 609 55 55 VAL H H 8.746 0.02 1 610 55 55 VAL HA H 4.910 0.02 1 611 55 55 VAL HB H 1.323 0.02 1 612 55 55 VAL HG1 H -0.047 0.02 1 613 55 55 VAL HG2 H -0.039 0.02 1 614 55 55 VAL C C 171.255 0.30 1 615 55 55 VAL CA C 58.705 0.30 1 616 55 55 VAL CB C 35.082 0.30 1 617 55 55 VAL CG1 C 20.915 0.30 1 618 55 55 VAL CG2 C 18.700 0.30 1 619 55 55 VAL N N 116.093 0.30 1 620 56 56 ARG H H 8.038 0.02 1 621 56 56 ARG HA H 4.576 0.02 1 622 56 56 ARG HB2 H 1.381 0.02 1 623 56 56 ARG HB3 H 1.381 0.02 1 624 56 56 ARG HG2 H 1.512 0.02 1 625 56 56 ARG HG3 H 1.512 0.02 1 626 56 56 ARG HD2 H 3.179 0.02 2 627 56 56 ARG HD3 H 2.968 0.02 2 628 56 56 ARG HE H 6.998 0.02 1 629 56 56 ARG C C 174.315 0.30 1 630 56 56 ARG CA C 54.058 0.30 1 631 56 56 ARG CB C 33.859 0.30 1 632 56 56 ARG CG C 27.217 0.30 1 633 56 56 ARG CD C 42.852 0.30 1 634 56 56 ARG N N 124.434 0.30 1 635 56 56 ARG NE N 83.534 0.30 1 636 57 57 PHE H H 9.083 0.02 1 637 57 57 PHE HA H 4.873 0.02 1 638 57 57 PHE HB2 H 3.664 0.02 2 639 57 57 PHE HB3 H 2.427 0.02 2 640 57 57 PHE HD1 H 7.167 0.02 3 641 57 57 PHE HD2 H 7.167 0.02 3 642 57 57 PHE HE1 H 6.896 0.02 3 643 57 57 PHE HE2 H 6.896 0.02 3 644 57 57 PHE HZ H 6.714 0.02 1 645 57 57 PHE C C 174.763 0.30 1 646 57 57 PHE CA C 58.402 0.30 1 647 57 57 PHE CB C 41.179 0.30 1 648 57 57 PHE CD1 C 132.108 0.30 3 649 57 57 PHE CD2 C 132.108 0.30 3 650 57 57 PHE CE1 C 130.961 0.30 3 651 57 57 PHE CE2 C 130.961 0.30 3 652 57 57 PHE CZ C 129.671 0.30 1 653 57 57 PHE N N 127.335 0.30 1 654 58 58 THR H H 7.970 0.02 1 655 58 58 THR HA H 3.974 0.02 1 656 58 58 THR HB H 4.138 0.02 1 657 58 58 THR HG2 H 1.160 0.02 1 658 58 58 THR C C 175.674 0.30 1 659 58 58 THR CA C 65.261 0.30 1 660 58 58 THR CB C 68.588 0.30 1 661 58 58 THR CG2 C 23.215 0.30 1 662 58 58 THR N N 113.290 0.30 1 663 59 59 GLU H H 8.417 0.02 1 664 59 59 GLU HA H 4.733 0.02 1 665 59 59 GLU HB2 H 2.186 0.02 2 666 59 59 GLU HB3 H 2.020 0.02 2 667 59 59 GLU HG2 H 2.371 0.02 2 668 59 59 GLU HG3 H 2.265 0.02 2 669 59 59 GLU C C 176.644 0.30 1 670 59 59 GLU CA C 54.270 0.30 1 671 59 59 GLU CB C 31.432 0.30 1 672 59 59 GLU CG C 35.851 0.30 1 673 59 59 GLU N N 118.691 0.30 1 674 60 60 TYR H H 9.174 0.02 1 675 60 60 TYR HA H 3.788 0.02 1 676 60 60 TYR HB2 H 2.995 0.02 2 677 60 60 TYR HB3 H 2.792 0.02 2 678 60 60 TYR HD1 H 6.829 0.02 3 679 60 60 TYR HD2 H 6.829 0.02 3 680 60 60 TYR HE1 H 6.662 0.02 3 681 60 60 TYR HE2 H 6.662 0.02 3 682 60 60 TYR C C 176.480 0.30 1 683 60 60 TYR CA C 62.118 0.30 1 684 60 60 TYR CB C 38.501 0.30 1 685 60 60 TYR CD1 C 132.773 0.30 3 686 60 60 TYR CD2 C 132.773 0.30 3 687 60 60 TYR CE1 C 118.598 0.30 3 688 60 60 TYR CE2 C 118.598 0.30 3 689 60 60 TYR N N 127.551 0.30 1 690 61 61 GLU H H 9.302 0.02 1 691 61 61 GLU HA H 3.735 0.02 1 692 61 61 GLU HB2 H 2.023 0.02 2 693 61 61 GLU HB3 H 1.898 0.02 2 694 61 61 GLU HG2 H 2.301 0.02 1 695 61 61 GLU HG3 H 2.301 0.02 1 696 61 61 GLU C C 178.958 0.30 1 697 61 61 GLU CA C 59.907 0.30 1 698 61 61 GLU CB C 28.865 0.30 1 699 61 61 GLU CG C 36.679 0.30 1 700 61 61 GLU N N 116.644 0.30 1 701 62 62 THR H H 6.891 0.02 1 702 62 62 THR HA H 3.603 0.02 1 703 62 62 THR HB H 3.920 0.02 1 704 62 62 THR HG2 H 0.327 0.02 1 705 62 62 THR C C 174.405 0.30 1 706 62 62 THR CA C 65.606 0.30 1 707 62 62 THR CB C 67.832 0.30 1 708 62 62 THR CG2 C 24.130 0.30 1 709 62 62 THR N N 115.422 0.30 1 710 63 63 GLN H H 7.136 0.02 1 711 63 63 GLN HA H 3.355 0.02 1 712 63 63 GLN HB2 H 2.241 0.02 2 713 63 63 GLN HB3 H 2.069 0.02 2 714 63 63 GLN HG2 H 2.294 0.02 2 715 63 63 GLN HG3 H 2.063 0.02 2 716 63 63 GLN HE21 H 7.403 0.02 1 717 63 63 GLN HE22 H 6.760 0.02 1 718 63 63 GLN C C 176.689 0.30 1 719 63 63 GLN CA C 59.642 0.30 1 720 63 63 GLN CB C 29.008 0.30 1 721 63 63 GLN CG C 33.866 0.30 1 722 63 63 GLN N N 121.612 0.30 1 723 63 63 GLN NE2 N 112.252 0.30 1 724 64 64 VAL H H 7.826 0.02 1 725 64 64 VAL HA H 3.365 0.02 1 726 64 64 VAL HB H 1.730 0.02 1 727 64 64 VAL HG1 H 0.473 0.02 1 728 64 64 VAL HG2 H 0.722 0.02 1 729 64 64 VAL C C 178.928 0.30 1 730 64 64 VAL CA C 66.242 0.30 1 731 64 64 VAL CB C 31.588 0.30 1 732 64 64 VAL CG1 C 22.349 0.30 1 733 64 64 VAL CG2 C 20.790 0.30 1 734 64 64 VAL N N 117.085 0.30 1 735 65 65 LYS H H 7.374 0.02 1 736 65 65 LYS HA H 3.942 0.02 1 737 65 65 LYS HB2 H 1.883 0.02 1 738 65 65 LYS HB3 H 1.883 0.02 1 739 65 65 LYS HG2 H 1.485 0.02 2 740 65 65 LYS HG3 H 1.431 0.02 2 741 65 65 LYS HD2 H 1.756 0.02 2 742 65 65 LYS HD3 H 1.705 0.02 2 743 65 65 LYS HE2 H 2.956 0.02 1 744 65 65 LYS HE3 H 2.956 0.02 1 745 65 65 LYS C C 180.197 0.30 1 746 65 65 LYS CA C 59.432 0.30 1 747 65 65 LYS CB C 32.154 0.30 1 748 65 65 LYS CG C 24.876 0.30 1 749 65 65 LYS CD C 29.301 0.30 1 750 65 65 LYS CE C 42.014 0.30 1 751 65 65 LYS N N 121.235 0.30 1 752 66 66 VAL H H 8.076 0.02 1 753 66 66 VAL HA H 3.212 0.02 1 754 66 66 VAL HB H 1.622 0.02 1 755 66 66 VAL HG1 H 0.126 0.02 1 756 66 66 VAL HG2 H 0.527 0.02 1 757 66 66 VAL C C 178.361 0.30 1 758 66 66 VAL CA C 66.596 0.30 1 759 66 66 VAL CB C 31.011 0.30 1 760 66 66 VAL CG1 C 23.226 0.30 1 761 66 66 VAL CG2 C 21.994 0.30 1 762 66 66 VAL N N 119.233 0.30 1 763 67 67 MET H H 8.070 0.02 1 764 67 67 MET HA H 4.223 0.02 1 765 67 67 MET HB2 H 2.243 0.02 2 766 67 67 MET HB3 H 2.079 0.02 2 767 67 67 MET HG2 H 2.649 0.02 2 768 67 67 MET HG3 H 2.305 0.02 2 769 67 67 MET HE H 2.085 0.02 1 770 67 67 MET C C 176.883 0.30 1 771 67 67 MET CA C 58.241 0.30 1 772 67 67 MET CB C 34.235 0.30 1 773 67 67 MET CG C 32.604 0.30 1 774 67 67 MET CE C 16.804 0.30 1 775 67 67 MET N N 117.931 0.30 1 776 68 68 SER H H 7.375 0.02 1 777 68 68 SER HA H 4.361 0.02 1 778 68 68 SER HB2 H 4.019 0.02 1 779 68 68 SER HB3 H 4.019 0.02 1 780 68 68 SER C C 171.987 0.30 1 781 68 68 SER CA C 59.538 0.30 1 782 68 68 SER CB C 64.021 0.30 1 783 68 68 SER N N 111.804 0.30 1 784 69 69 GLN H H 7.300 0.02 1 785 69 69 GLN HA H 4.829 0.02 1 786 69 69 GLN HB2 H 1.457 0.02 1 787 69 69 GLN HB3 H 1.457 0.02 1 788 69 69 GLN HG2 H 2.030 0.02 1 789 69 69 GLN HG3 H 2.030 0.02 1 790 69 69 GLN HE21 H 7.198 0.02 1 791 69 69 GLN HE22 H 6.848 0.02 1 792 69 69 GLN C C 174.136 0.30 1 793 69 69 GLN CA C 53.520 0.30 1 794 69 69 GLN CB C 33.090 0.30 1 795 69 69 GLN CG C 33.059 0.30 1 796 69 69 GLN N N 116.035 0.30 1 797 69 69 GLN NE2 N 110.743 0.30 1 798 70 70 ARG H H 8.343 0.02 1 799 70 70 ARG HA H 4.706 0.02 1 800 70 70 ARG HB2 H 1.982 0.02 2 801 70 70 ARG HB3 H 1.483 0.02 2 802 70 70 ARG HG2 H 1.661 0.02 2 803 70 70 ARG HG3 H 1.504 0.02 2 804 70 70 ARG HD2 H 2.982 0.02 2 805 70 70 ARG HD3 H 2.589 0.02 2 806 70 70 ARG HE H 7.659 0.02 1 807 70 70 ARG C C 175.957 0.30 1 808 70 70 ARG CA C 56.317 0.30 1 809 70 70 ARG CB C 31.739 0.30 1 810 70 70 ARG CG C 27.296 0.30 1 811 70 70 ARG CD C 43.313 0.30 1 812 70 70 ARG N N 119.069 0.30 1 813 70 70 ARG NE N 84.709 0.30 1 814 71 71 HIS H H 8.700 0.02 1 815 71 71 HIS HA H 4.696 0.02 1 816 71 71 HIS HB2 H 2.631 0.02 2 817 71 71 HIS HB3 H 2.426 0.02 2 818 71 71 HIS HD2 H 7.055 0.02 1 819 71 71 HIS HE1 H 6.959 0.02 1 820 71 71 HIS C C 173.226 0.30 1 821 71 71 HIS CA C 56.439 0.30 1 822 71 71 HIS CB C 34.314 0.30 1 823 71 71 HIS CD2 C 119.255 0.30 1 824 71 71 HIS CE1 C 136.046 0.30 1 825 71 71 HIS N N 118.273 0.30 1 826 72 72 MET H H 8.809 0.02 1 827 72 72 MET HA H 4.016 0.02 1 828 72 72 MET HB2 H 1.427 0.02 2 829 72 72 MET HB3 H 0.053 0.02 2 830 72 72 MET HG2 H 1.630 0.02 2 831 72 72 MET HG3 H 1.372 0.02 2 832 72 72 MET HE H 0.778 0.02 1 833 72 72 MET C C 173.256 0.30 1 834 72 72 MET CA C 53.826 0.30 1 835 72 72 MET CB C 28.828 0.30 1 836 72 72 MET CG C 30.853 0.30 1 837 72 72 MET CE C 14.518 0.30 1 838 72 72 MET N N 128.881 0.30 1 839 73 73 ILE H H 8.011 0.02 1 840 73 73 ILE HA H 3.423 0.02 1 841 73 73 ILE HB H 1.498 0.02 1 842 73 73 ILE HG12 H 0.579 0.02 2 843 73 73 ILE HG13 H -0.863 0.02 2 844 73 73 ILE HG2 H 0.218 0.02 1 845 73 73 ILE HD1 H -0.006 0.02 1 846 73 73 ILE C C 173.793 0.30 1 847 73 73 ILE CA C 60.347 0.30 1 848 73 73 ILE CB C 38.504 0.30 1 849 73 73 ILE CG1 C 25.374 0.30 1 850 73 73 ILE CG2 C 15.919 0.30 1 851 73 73 ILE CD1 C 12.758 0.30 1 852 73 73 ILE N N 128.156 0.30 1 853 74 74 ASP H H 8.427 0.02 1 854 74 74 ASP HA H 3.935 0.02 1 855 74 74 ASP HB2 H 2.761 0.02 2 856 74 74 ASP HB3 H 2.077 0.02 2 857 74 74 ASP C C 175.107 0.30 1 858 74 74 ASP CA C 54.660 0.30 1 859 74 74 ASP CB C 40.418 0.30 1 860 74 74 ASP N N 124.222 0.30 1 861 75 75 GLY H H 7.528 0.02 1 862 75 75 GLY HA2 H 3.924 0.02 2 863 75 75 GLY HA3 H 3.284 0.02 2 864 75 75 GLY C C 173.778 0.30 1 865 75 75 GLY CA C 45.358 0.30 1 866 75 75 GLY N N 100.372 0.30 1 867 76 76 ARG H H 7.445 0.02 1 868 76 76 ARG HA H 4.327 0.02 1 869 76 76 ARG HB2 H 1.549 0.02 2 870 76 76 ARG HB3 H 1.196 0.02 2 871 76 76 ARG HG2 H 1.400 0.02 2 872 76 76 ARG HG3 H 1.308 0.02 2 873 76 76 ARG HD2 H 2.756 0.02 2 874 76 76 ARG HD3 H 2.580 0.02 2 875 76 76 ARG HE H 6.566 0.02 1 876 76 76 ARG C C 173.808 0.30 1 877 76 76 ARG CA C 54.492 0.30 1 878 76 76 ARG CB C 34.063 0.30 1 879 76 76 ARG CG C 28.086 0.30 1 880 76 76 ARG CD C 42.470 0.30 1 881 76 76 ARG N N 121.919 0.30 1 882 76 76 ARG NE N 83.229 0.30 1 883 77 77 TRP H H 8.158 0.02 1 884 77 77 TRP HA H 4.696 0.02 1 885 77 77 TRP HB2 H 2.934 0.02 2 886 77 77 TRP HB3 H 2.773 0.02 2 887 77 77 TRP HD1 H 7.158 0.02 1 888 77 77 TRP HE1 H 9.929 0.02 1 889 77 77 TRP HE3 H 7.146 0.02 1 890 77 77 TRP HZ2 H 7.337 0.02 1 891 77 77 TRP HZ3 H 6.733 0.02 1 892 77 77 TRP HH2 H 7.084 0.02 1 893 77 77 TRP C C 176.331 0.30 1 894 77 77 TRP CA C 57.409 0.30 1 895 77 77 TRP CB C 30.046 0.30 1 896 77 77 TRP CD1 C 127.340 0.30 1 897 77 77 TRP CE3 C 120.430 0.30 1 898 77 77 TRP CZ2 C 114.902 0.30 1 899 77 77 TRP CZ3 C 122.123 0.30 1 900 77 77 TRP CH2 C 124.381 0.30 1 901 77 77 TRP N N 122.194 0.30 1 902 77 77 TRP NE1 N 128.487 0.30 1 903 78 78 CYS H H 9.683 0.02 1 904 78 78 CYS HA H 5.048 0.02 1 905 78 78 CYS HB2 H 2.533 0.02 1 906 78 78 CYS HB3 H 2.533 0.02 1 907 78 78 CYS C C 174.032 0.30 1 908 78 78 CYS CA C 58.110 0.30 1 909 78 78 CYS CB C 30.953 0.30 1 910 78 78 CYS N N 120.862 0.30 1 911 79 79 ASP H H 8.013 0.02 1 912 79 79 ASP HA H 5.262 0.02 1 913 79 79 ASP HB2 H 2.463 0.02 2 914 79 79 ASP HB3 H 2.267 0.02 2 915 79 79 ASP C C 174.375 0.30 1 916 79 79 ASP CA C 53.664 0.30 1 917 79 79 ASP CB C 45.578 0.30 1 918 79 79 ASP N N 119.661 0.30 1 919 80 80 CYS H H 9.481 0.02 1 920 80 80 CYS HA H 5.727 0.02 1 921 80 80 CYS HB2 H 2.688 0.02 2 922 80 80 CYS HB3 H 2.516 0.02 2 923 80 80 CYS C C 173.823 0.30 1 924 80 80 CYS CA C 57.174 0.30 1 925 80 80 CYS CB C 29.429 0.30 1 926 80 80 CYS N N 120.419 0.30 1 927 81 81 LYS H H 8.778 0.02 1 928 81 81 LYS HA H 4.706 0.02 1 929 81 81 LYS HB2 H 1.934 0.02 2 930 81 81 LYS HB3 H 1.381 0.02 2 931 81 81 LYS HG2 H 1.207 0.02 2 932 81 81 LYS HG3 H 1.058 0.02 2 933 81 81 LYS HD2 H 1.521 0.02 1 934 81 81 LYS HD3 H 1.521 0.02 1 935 81 81 LYS HE2 H 2.891 0.02 2 936 81 81 LYS HE3 H 2.864 0.02 2 937 81 81 LYS C C 174.853 0.30 1 938 81 81 LYS CA C 54.266 0.30 1 939 81 81 LYS CB C 36.411 0.30 1 940 81 81 LYS CG C 24.064 0.30 1 941 81 81 LYS CD C 29.298 0.30 1 942 81 81 LYS CE C 41.833 0.30 1 943 81 81 LYS N N 121.604 0.30 1 944 82 82 LEU H H 8.621 0.02 1 945 82 82 LEU HA H 4.806 0.02 1 946 82 82 LEU HB2 H 1.648 0.02 2 947 82 82 LEU HB3 H 1.505 0.02 2 948 82 82 LEU HG H 1.665 0.02 1 949 82 82 LEU HD1 H 0.948 0.02 1 950 82 82 LEU HD2 H 0.901 0.02 1 951 82 82 LEU CA C 53.504 0.30 1 952 82 82 LEU CB C 40.843 0.30 1 953 82 82 LEU CG C 27.141 0.30 1 954 82 82 LEU CD1 C 25.335 0.30 1 955 82 82 LEU CD2 C 23.655 0.30 1 956 82 82 LEU N N 122.794 0.30 1 957 83 83 PRO HA H 4.492 0.02 1 958 83 83 PRO HB2 H 2.337 0.02 2 959 83 83 PRO HB3 H 2.244 0.02 2 960 83 83 PRO HG2 H 2.289 0.02 2 961 83 83 PRO HG3 H 2.077 0.02 2 962 83 83 PRO HD2 H 4.363 0.02 2 963 83 83 PRO HD3 H 3.825 0.02 2 964 83 83 PRO CA C 62.687 0.30 1 965 83 83 PRO CB C 32.490 0.30 1 966 83 83 PRO CG C 27.778 0.30 1 967 83 83 PRO CD C 51.681 0.30 1 968 84 84 ASN H H 8.181 0.02 1 969 84 84 ASN HA H 4.503 0.02 1 970 84 84 ASN HB2 H 2.732 0.02 2 971 84 84 ASN HB3 H 2.583 0.02 2 972 84 84 ASN HD21 H 7.249 0.02 1 973 84 84 ASN HD22 H 6.980 0.02 1 974 84 84 ASN C C 176.301 0.30 1 975 84 84 ASN CA C 54.123 0.30 1 976 84 84 ASN CB C 37.704 0.30 1 977 84 84 ASN N N 121.163 0.30 1 978 84 84 ASN ND2 N 111.656 0.30 1 979 85 85 SER H H 8.630 0.02 1 980 85 85 SER HA H 4.308 0.02 1 981 85 85 SER HB2 H 3.866 0.02 2 982 85 85 SER HB3 H 3.814 0.02 2 983 85 85 SER C C 174.957 0.30 1 984 85 85 SER CA C 58.397 0.30 1 985 85 85 SER CB C 63.117 0.30 1 986 85 85 SER N N 117.144 0.30 1 987 86 86 LYS H H 8.086 0.02 1 988 86 86 LYS HA H 4.282 0.02 1 989 86 86 LYS HB2 H 1.876 0.02 2 990 86 86 LYS HB3 H 1.714 0.02 2 991 86 86 LYS HG2 H 1.426 0.02 1 992 86 86 LYS HG3 H 1.426 0.02 1 993 86 86 LYS HD2 H 1.656 0.02 1 994 86 86 LYS HD3 H 1.656 0.02 1 995 86 86 LYS HE2 H 2.960 0.02 1 996 86 86 LYS HE3 H 2.960 0.02 1 997 86 86 LYS C C 176.525 0.30 1 998 86 86 LYS CA C 56.106 0.30 1 999 86 86 LYS CB C 32.439 0.30 1 1000 86 86 LYS CG C 24.870 0.30 1 1001 86 86 LYS CD C 28.779 0.30 1 1002 86 86 LYS CE C 42.085 0.30 1 1003 86 86 LYS N N 123.248 0.30 1 1004 87 87 GLN H H 8.128 0.02 1 1005 87 87 GLN HA H 4.274 0.02 1 1006 87 87 GLN HB2 H 2.068 0.02 2 1007 87 87 GLN HB3 H 1.931 0.02 2 1008 87 87 GLN HG2 H 2.277 0.02 1 1009 87 87 GLN HG3 H 2.277 0.02 1 1010 87 87 GLN HE21 H 7.744 0.02 1 1011 87 87 GLN HE22 H 7.057 0.02 1 1012 87 87 GLN C C 175.957 0.30 1 1013 87 87 GLN CA C 55.875 0.30 1 1014 87 87 GLN CB C 29.362 0.30 1 1015 87 87 GLN CG C 33.724 0.30 1 1016 87 87 GLN N N 121.022 0.30 1 1017 87 87 GLN NE2 N 111.797 0.30 1 1018 88 88 SER H H 8.252 0.02 1 1019 88 88 SER HA H 4.387 0.02 1 1020 88 88 SER HB2 H 3.787 0.02 1 1021 88 88 SER HB3 H 3.787 0.02 1 1022 88 88 SER C C 174.166 0.30 1 1023 88 88 SER CA C 58.065 0.30 1 1024 88 88 SER CB C 63.581 0.30 1 1025 88 88 SER N N 116.994 0.30 1 1026 89 89 GLN H H 8.401 0.02 1 1027 89 89 GLN HA H 4.334 0.02 1 1028 89 89 GLN HB2 H 2.070 0.02 2 1029 89 89 GLN HB3 H 1.909 0.02 2 1030 89 89 GLN HG2 H 2.291 0.02 1 1031 89 89 GLN HG3 H 2.291 0.02 1 1032 89 89 GLN HE21 H 7.509 0.02 1 1033 89 89 GLN HE22 H 6.813 0.02 1 1034 89 89 GLN C C 175.315 0.30 1 1035 89 89 GLN CA C 55.473 0.30 1 1036 89 89 GLN CB C 29.587 0.30 1 1037 89 89 GLN CG C 33.713 0.30 1 1038 89 89 GLN N N 122.495 0.30 1 1039 89 89 GLN NE2 N 112.714 0.30 1 1040 90 90 ASP H H 8.260 0.02 1 1041 90 90 ASP HA H 4.543 0.02 1 1042 90 90 ASP HB2 H 2.587 0.02 2 1043 90 90 ASP HB3 H 2.412 0.02 2 1044 90 90 ASP C C 175.674 0.30 1 1045 90 90 ASP CA C 54.035 0.30 1 1046 90 90 ASP CB C 41.536 0.30 1 1047 90 90 ASP N N 122.345 0.30 1 1048 91 91 GLU H H 8.358 0.02 1 1049 91 91 GLU HA H 4.444 0.02 1 1050 91 91 GLU HB2 H 1.886 0.02 2 1051 91 91 GLU HB3 H 1.804 0.02 2 1052 91 91 GLU HG2 H 2.175 0.02 1 1053 91 91 GLU HG3 H 2.175 0.02 1 1054 91 91 GLU CA C 54.270 0.30 1 1055 91 91 GLU CB C 29.669 0.30 1 1056 91 91 GLU CG C 35.821 0.30 1 1057 91 91 GLU N N 122.490 0.30 1 1058 92 92 PRO HA H 4.489 0.02 1 1059 92 92 PRO HB2 H 2.182 0.02 2 1060 92 92 PRO HB3 H 1.810 0.02 2 1061 92 92 PRO HG2 H 1.983 0.02 2 1062 92 92 PRO HG3 H 1.909 0.02 2 1063 92 92 PRO HD2 H 3.741 0.02 2 1064 92 92 PRO HD3 H 3.579 0.02 2 1065 92 92 PRO C C 176.614 0.30 1 1066 92 92 PRO CA C 62.797 0.30 1 1067 92 92 PRO CB C 32.184 0.30 1 1068 92 92 PRO CG C 27.403 0.30 1 1069 92 92 PRO CD C 50.587 0.30 1 1070 93 93 LEU H H 8.352 0.02 1 1071 93 93 LEU HA H 4.317 0.02 1 1072 93 93 LEU HB2 H 1.530 0.02 2 1073 93 93 LEU HB3 H 1.454 0.02 2 1074 93 93 LEU HG H 1.532 0.02 1 1075 93 93 LEU HD1 H 0.842 0.02 1 1076 93 93 LEU HD2 H 0.783 0.02 1 1077 93 93 LEU C C 177.002 0.30 1 1078 93 93 LEU CA C 54.260 0.30 1 1079 93 93 LEU CB C 42.796 0.30 1 1080 93 93 LEU CG C 26.913 0.30 1 1081 93 93 LEU CD1 C 24.865 0.30 1 1082 93 93 LEU CD2 C 23.653 0.30 1 1083 93 93 LEU N N 123.907 0.30 1 1084 94 94 ARG H H 8.449 0.02 1 1085 94 94 ARG HA H 4.178 0.02 1 1086 94 94 ARG HB2 H 1.730 0.02 2 1087 94 94 ARG HB3 H 1.622 0.02 2 1088 94 94 ARG HG2 H 1.495 0.02 2 1089 94 94 ARG HG3 H 1.402 0.02 2 1090 94 94 ARG HD2 H 3.055 0.02 1 1091 94 94 ARG HD3 H 3.055 0.02 1 1092 94 94 ARG HE H 7.171 0.02 1 1093 94 94 ARG C C 175.211 0.30 1 1094 94 94 ARG CA C 56.254 0.30 1 1095 94 94 ARG CB C 29.299 0.30 1 1096 94 94 ARG CG C 27.156 0.30 1 1097 94 94 ARG CD C 43.253 0.30 1 1098 94 94 ARG N N 123.176 0.30 1 1099 94 94 ARG NE N 84.626 0.30 1 1100 95 95 SER H H 7.808 0.02 1 1101 95 95 SER HA H 4.622 0.02 1 1102 95 95 SER HB2 H 3.906 0.02 2 1103 95 95 SER HB3 H 3.647 0.02 2 1104 95 95 SER C C 173.420 0.30 1 1105 95 95 SER CA C 56.933 0.30 1 1106 95 95 SER CB C 64.775 0.30 1 1107 95 95 SER N N 118.666 0.30 1 1108 96 96 ARG H H 8.407 0.02 1 1109 96 96 ARG HA H 4.095 0.02 1 1110 96 96 ARG HB2 H 2.379 0.02 2 1111 96 96 ARG HB3 H 1.713 0.02 2 1112 96 96 ARG HG2 H 1.705 0.02 2 1113 96 96 ARG HG3 H 1.313 0.02 2 1114 96 96 ARG HD2 H 3.168 0.02 1 1115 96 96 ARG HD3 H 3.168 0.02 1 1116 96 96 ARG C C 173.808 0.30 1 1117 96 96 ARG CA C 57.783 0.30 1 1118 96 96 ARG CB C 30.232 0.30 1 1119 96 96 ARG CG C 28.687 0.30 1 1120 96 96 ARG CD C 43.348 0.30 1 1121 96 96 ARG N N 120.677 0.30 1 1122 97 97 LYS H H 8.081 0.02 1 1123 97 97 LYS HA H 5.375 0.02 1 1124 97 97 LYS HB2 H 1.491 0.02 1 1125 97 97 LYS HB3 H 1.491 0.02 1 1126 97 97 LYS HG2 H 1.181 0.02 1 1127 97 97 LYS HG3 H 1.181 0.02 1 1128 97 97 LYS HD2 H 1.254 0.02 2 1129 97 97 LYS HD3 H 0.806 0.02 2 1130 97 97 LYS HE2 H 2.739 0.02 1 1131 97 97 LYS HE3 H 2.739 0.02 1 1132 97 97 LYS C C 175.137 0.30 1 1133 97 97 LYS CA C 54.593 0.30 1 1134 97 97 LYS CB C 35.836 0.30 1 1135 97 97 LYS CG C 24.737 0.30 1 1136 97 97 LYS CD C 29.980 0.30 1 1137 97 97 LYS CE C 41.083 0.30 1 1138 97 97 LYS N N 120.714 0.30 1 1139 98 98 VAL H H 8.884 0.02 1 1140 98 98 VAL HA H 4.850 0.02 1 1141 98 98 VAL HB H 2.301 0.02 1 1142 98 98 VAL HG1 H 0.755 0.02 1 1143 98 98 VAL HG2 H 0.603 0.02 1 1144 98 98 VAL C C 175.957 0.30 1 1145 98 98 VAL CA C 58.864 0.30 1 1146 98 98 VAL CB C 33.947 0.30 1 1147 98 98 VAL CG1 C 22.602 0.30 1 1148 98 98 VAL CG2 C 18.622 0.30 1 1149 98 98 VAL N N 114.926 0.30 1 1150 99 99 PHE H H 8.734 0.02 1 1151 99 99 PHE HA H 4.333 0.02 1 1152 99 99 PHE HB2 H 2.469 0.02 1 1153 99 99 PHE HB3 H 2.469 0.02 1 1154 99 99 PHE HD1 H 6.302 0.02 3 1155 99 99 PHE HD2 H 6.302 0.02 3 1156 99 99 PHE HE1 H 6.617 0.02 3 1157 99 99 PHE HE2 H 6.617 0.02 3 1158 99 99 PHE HZ H 6.347 0.02 1 1159 99 99 PHE C C 172.673 0.30 1 1160 99 99 PHE CA C 56.876 0.30 1 1161 99 99 PHE CB C 41.171 0.30 1 1162 99 99 PHE CD1 C 130.757 0.30 3 1163 99 99 PHE CD2 C 130.757 0.30 3 1164 99 99 PHE CE1 C 128.988 0.30 3 1165 99 99 PHE CE2 C 128.988 0.30 3 1166 99 99 PHE CZ C 132.043 0.30 1 1167 99 99 PHE N N 123.973 0.30 1 1168 100 100 VAL H H 8.015 0.02 1 1169 100 100 VAL HA H 4.233 0.02 1 1170 100 100 VAL HB H 1.500 0.02 1 1171 100 100 VAL HG1 H 0.542 0.02 1 1172 100 100 VAL HG2 H 0.425 0.02 1 1173 100 100 VAL C C 174.062 0.30 1 1174 100 100 VAL CA C 60.050 0.30 1 1175 100 100 VAL CB C 31.874 0.30 1 1176 100 100 VAL CG1 C 21.135 0.30 1 1177 100 100 VAL CG2 C 20.605 0.30 1 1178 100 100 VAL N N 126.941 0.30 1 1179 101 101 GLY H H 9.064 0.02 1 1180 101 101 GLY HA2 H 4.180 0.02 2 1181 101 101 GLY HA3 H 3.639 0.02 2 1182 101 101 GLY C C 173.509 0.30 1 1183 101 101 GLY CA C 43.601 0.30 1 1184 101 101 GLY N N 111.947 0.30 1 1185 102 102 ARG H H 8.621 0.02 1 1186 102 102 ARG HA H 3.838 0.02 1 1187 102 102 ARG HB2 H 1.906 0.02 2 1188 102 102 ARG HB3 H 1.815 0.02 2 1189 102 102 ARG HG2 H 1.466 0.02 2 1190 102 102 ARG HG3 H 1.216 0.02 2 1191 102 102 ARG HD2 H 3.201 0.02 2 1192 102 102 ARG HD3 H 3.078 0.02 2 1193 102 102 ARG HE H 6.702 0.02 1 1194 102 102 ARG CA C 57.326 0.30 1 1195 102 102 ARG CB C 27.017 0.30 1 1196 102 102 ARG CG C 24.924 0.30 1 1197 102 102 ARG CD C 42.150 0.30 1 1198 102 102 ARG N N 110.467 0.30 1 1199 102 102 ARG NE N 83.737 0.30 1 1200 103 103 CYS HA H 3.896 0.02 1 1201 103 103 CYS HB2 H 2.587 0.02 2 1202 103 103 CYS HB3 H 1.911 0.02 2 1203 103 103 CYS C C 175.092 0.30 1 1204 103 103 CYS CA C 60.683 0.30 1 1205 103 103 CYS CB C 28.430 0.30 1 1206 104 104 THR H H 7.615 0.02 1 1207 104 104 THR HA H 4.678 0.02 1 1208 104 104 THR HB H 4.311 0.02 1 1209 104 104 THR HG2 H 1.165 0.02 1 1210 104 104 THR C C 177.644 0.30 1 1211 104 104 THR CA C 60.131 0.30 1 1212 104 104 THR CB C 70.483 0.30 1 1213 104 104 THR CG2 C 23.636 0.30 1 1214 104 104 THR N N 109.275 0.30 1 1215 105 105 GLU H H 8.879 0.02 1 1216 105 105 GLU HA H 2.970 0.02 1 1217 105 105 GLU HB2 H 1.259 0.02 2 1218 105 105 GLU HB3 H 0.930 0.02 2 1219 105 105 GLU HG2 H 1.672 0.02 2 1220 105 105 GLU HG3 H 1.391 0.02 2 1221 105 105 GLU C C 175.330 0.30 1 1222 105 105 GLU CA C 58.800 0.30 1 1223 105 105 GLU CB C 28.886 0.30 1 1224 105 105 GLU CG C 35.720 0.30 1 1225 105 105 GLU N N 123.322 0.30 1 1226 106 106 ASP H H 7.971 0.02 1 1227 106 106 ASP HA H 4.236 0.02 1 1228 106 106 ASP HB2 H 2.498 0.02 2 1229 106 106 ASP HB3 H 2.405 0.02 2 1230 106 106 ASP C C 175.674 0.30 1 1231 106 106 ASP CA C 53.350 0.30 1 1232 106 106 ASP CB C 40.773 0.30 1 1233 106 106 ASP N N 113.284 0.30 1 1234 107 107 MET H H 6.987 0.02 1 1235 107 107 MET HA H 4.322 0.02 1 1236 107 107 MET HB2 H 1.869 0.02 2 1237 107 107 MET HB3 H 1.510 0.02 2 1238 107 107 MET HG2 H 2.718 0.02 2 1239 107 107 MET HG3 H 1.966 0.02 2 1240 107 107 MET HE H 1.895 0.02 1 1241 107 107 MET C C 175.510 0.30 1 1242 107 107 MET CA C 56.409 0.30 1 1243 107 107 MET CB C 31.919 0.30 1 1244 107 107 MET CG C 33.268 0.30 1 1245 107 107 MET CE C 17.918 0.30 1 1246 107 107 MET N N 119.224 0.30 1 1247 108 108 THR H H 8.041 0.02 1 1248 108 108 THR HA H 4.414 0.02 1 1249 108 108 THR HB H 4.595 0.02 1 1250 108 108 THR HG2 H 1.119 0.02 1 1251 108 108 THR C C 174.957 0.30 1 1252 108 108 THR CA C 59.456 0.30 1 1253 108 108 THR CB C 71.625 0.30 1 1254 108 108 THR CG2 C 21.523 0.30 1 1255 108 108 THR N N 114.332 0.30 1 1256 109 109 GLU H H 9.416 0.02 1 1257 109 109 GLU HA H 3.596 0.02 1 1258 109 109 GLU HB2 H 2.022 0.02 2 1259 109 109 GLU HB3 H 1.837 0.02 2 1260 109 109 GLU HG2 H 2.238 0.02 2 1261 109 109 GLU HG3 H 2.106 0.02 2 1262 109 109 GLU C C 178.480 0.30 1 1263 109 109 GLU CA C 60.779 0.30 1 1264 109 109 GLU CB C 28.952 0.30 1 1265 109 109 GLU CG C 37.037 0.30 1 1266 109 109 GLU N N 121.162 0.30 1 1267 110 110 ASP H H 8.283 0.02 1 1268 110 110 ASP HA H 4.329 0.02 1 1269 110 110 ASP HB2 H 2.587 0.02 2 1270 110 110 ASP HB3 H 2.453 0.02 2 1271 110 110 ASP C C 178.749 0.30 1 1272 110 110 ASP CA C 57.243 0.30 1 1273 110 110 ASP CB C 40.413 0.30 1 1274 110 110 ASP N N 117.001 0.30 1 1275 111 111 GLU H H 7.700 0.02 1 1276 111 111 GLU HA H 3.989 0.02 1 1277 111 111 GLU HB2 H 2.222 0.02 2 1278 111 111 GLU HB3 H 1.710 0.02 2 1279 111 111 GLU HG2 H 2.272 0.02 2 1280 111 111 GLU HG3 H 2.139 0.02 2 1281 111 111 GLU C C 180.644 0.30 1 1282 111 111 GLU CA C 58.874 0.30 1 1283 111 111 GLU CB C 29.496 0.30 1 1284 111 111 GLU CG C 36.770 0.30 1 1285 111 111 GLU N N 120.562 0.30 1 1286 112 112 LEU H H 8.179 0.02 1 1287 112 112 LEU HA H 4.141 0.02 1 1288 112 112 LEU HB2 H 1.952 0.02 2 1289 112 112 LEU HB3 H 1.337 0.02 2 1290 112 112 LEU HG H 1.727 0.02 1 1291 112 112 LEU HD1 H 0.576 0.02 1 1292 112 112 LEU HD2 H 0.728 0.02 1 1293 112 112 LEU C C 178.659 0.30 1 1294 112 112 LEU CA C 58.527 0.30 1 1295 112 112 LEU CB C 41.714 0.30 1 1296 112 112 LEU CG C 28.294 0.30 1 1297 112 112 LEU CD1 C 25.344 0.30 1 1298 112 112 LEU CD2 C 23.225 0.30 1 1299 112 112 LEU N N 119.831 0.30 1 1300 113 113 ARG H H 8.888 0.02 1 1301 113 113 ARG HA H 3.685 0.02 1 1302 113 113 ARG HB2 H 1.955 0.02 1 1303 113 113 ARG HB3 H 1.955 0.02 1 1304 113 113 ARG HG2 H 1.432 0.02 2 1305 113 113 ARG HG3 H 1.356 0.02 2 1306 113 113 ARG HD2 H 3.270 0.02 2 1307 113 113 ARG HD3 H 3.143 0.02 2 1308 113 113 ARG HE H 7.597 0.02 1 1309 113 113 ARG C C 178.719 0.30 1 1310 113 113 ARG CA C 60.755 0.30 1 1311 113 113 ARG CB C 30.114 0.30 1 1312 113 113 ARG CG C 27.468 0.30 1 1313 113 113 ARG CD C 42.776 0.30 1 1314 113 113 ARG N N 121.459 0.30 1 1315 113 113 ARG NE N 83.426 0.30 1 1316 114 114 GLU H H 8.241 0.02 1 1317 114 114 GLU HA H 3.910 0.02 1 1318 114 114 GLU HB2 H 2.075 0.02 2 1319 114 114 GLU HB3 H 2.023 0.02 2 1320 114 114 GLU HG2 H 2.241 0.02 2 1321 114 114 GLU HG3 H 2.176 0.02 2 1322 114 114 GLU C C 178.973 0.30 1 1323 114 114 GLU CA C 59.446 0.30 1 1324 114 114 GLU CB C 29.370 0.30 1 1325 114 114 GLU CG C 36.156 0.30 1 1326 114 114 GLU N N 119.677 0.30 1 1327 115 115 PHE H H 8.102 0.02 1 1328 115 115 PHE HA H 4.049 0.02 1 1329 115 115 PHE HB2 H 3.102 0.02 2 1330 115 115 PHE HB3 H 2.720 0.02 2 1331 115 115 PHE HD1 H 6.234 0.02 3 1332 115 115 PHE HD2 H 6.234 0.02 3 1333 115 115 PHE HE1 H 6.957 0.02 3 1334 115 115 PHE HE2 H 6.957 0.02 3 1335 115 115 PHE HZ H 7.100 0.02 1 1336 115 115 PHE C C 178.555 0.30 1 1337 115 115 PHE CA C 62.178 0.30 1 1338 115 115 PHE CB C 39.375 0.30 1 1339 115 115 PHE CD1 C 131.127 0.30 3 1340 115 115 PHE CD2 C 131.127 0.30 3 1341 115 115 PHE CE1 C 131.821 0.30 3 1342 115 115 PHE CE2 C 131.821 0.30 3 1343 115 115 PHE CZ C 130.752 0.30 1 1344 115 115 PHE N N 119.592 0.30 1 1345 116 116 PHE H H 8.954 0.02 1 1346 116 116 PHE HA H 4.378 0.02 1 1347 116 116 PHE HB2 H 3.344 0.02 2 1348 116 116 PHE HB3 H 2.847 0.02 2 1349 116 116 PHE HD1 H 7.618 0.02 3 1350 116 116 PHE HD2 H 7.618 0.02 3 1351 116 116 PHE HE1 H 7.095 0.02 3 1352 116 116 PHE HE2 H 7.095 0.02 3 1353 116 116 PHE HZ H 6.989 0.02 1 1354 116 116 PHE C C 177.092 0.30 1 1355 116 116 PHE CA C 63.263 0.30 1 1356 116 116 PHE CB C 38.166 0.30 1 1357 116 116 PHE CD1 C 132.329 0.30 3 1358 116 116 PHE CD2 C 132.329 0.30 3 1359 116 116 PHE CE1 C 130.888 0.30 3 1360 116 116 PHE CE2 C 130.888 0.30 3 1361 116 116 PHE CZ C 129.577 0.30 1 1362 116 116 PHE N N 115.542 0.30 1 1363 117 117 SER H H 8.050 0.02 1 1364 117 117 SER HA H 5.190 0.02 1 1365 117 117 SER HB2 H 4.060 0.02 2 1366 117 117 SER HB3 H 3.997 0.02 2 1367 117 117 SER C C 174.868 0.30 1 1368 117 117 SER CA C 61.137 0.30 1 1369 117 117 SER CB C 62.953 0.30 1 1370 117 117 SER N N 116.443 0.30 1 1371 118 118 GLN H H 6.992 0.02 1 1372 118 118 GLN HA H 3.986 0.02 1 1373 118 118 GLN HB2 H 1.539 0.02 1 1374 118 118 GLN HB3 H 1.539 0.02 1 1375 118 118 GLN HG2 H 1.744 0.02 1 1376 118 118 GLN HG3 H 1.744 0.02 1 1377 118 118 GLN HE21 H 6.281 0.02 1 1378 118 118 GLN HE22 H 5.855 0.02 1 1379 118 118 GLN C C 176.178 0.30 1 1380 118 118 GLN CA C 57.278 0.30 1 1381 118 118 GLN CB C 29.115 0.30 1 1382 118 118 GLN CG C 33.242 0.30 1 1383 118 118 GLN N N 117.746 0.30 1 1384 118 118 GLN NE2 N 110.687 0.30 1 1385 119 119 TYR H H 7.763 0.02 1 1386 119 119 TYR HA H 4.285 0.02 1 1387 119 119 TYR HB2 H 2.925 0.02 2 1388 119 119 TYR HB3 H 2.861 0.02 2 1389 119 119 TYR HD1 H 7.149 0.02 3 1390 119 119 TYR HD2 H 7.149 0.02 3 1391 119 119 TYR HE1 H 6.418 0.02 3 1392 119 119 TYR HE2 H 6.418 0.02 3 1393 119 119 TYR C C 175.450 0.30 1 1394 119 119 TYR CA C 59.235 0.30 1 1395 119 119 TYR CB C 38.877 0.30 1 1396 119 119 TYR CD1 C 132.894 0.30 3 1397 119 119 TYR CD2 C 132.894 0.30 3 1398 119 119 TYR CE1 C 118.240 0.30 3 1399 119 119 TYR CE2 C 118.240 0.30 3 1400 119 119 TYR N N 117.593 0.30 1 1401 120 120 GLY H H 7.514 0.02 1 1402 120 120 GLY HA2 H 3.981 0.02 1 1403 120 120 GLY HA3 H 3.981 0.02 1 1404 120 120 GLY C C 170.181 0.30 1 1405 120 120 GLY CA C 44.580 0.30 1 1406 120 120 GLY N N 105.184 0.30 1 1407 121 121 ASP H H 8.002 0.02 1 1408 121 121 ASP HA H 4.560 0.02 1 1409 121 121 ASP HB2 H 2.521 0.02 2 1410 121 121 ASP HB3 H 2.462 0.02 2 1411 121 121 ASP C C 176.420 0.30 1 1412 121 121 ASP CA C 55.570 0.30 1 1413 121 121 ASP CB C 40.740 0.30 1 1414 121 121 ASP N N 116.466 0.30 1 1415 122 122 VAL H H 8.999 0.02 1 1416 122 122 VAL HA H 3.792 0.02 1 1417 122 122 VAL HB H 1.789 0.02 1 1418 122 122 VAL HG1 H 0.502 0.02 1 1419 122 122 VAL HG2 H 0.769 0.02 1 1420 122 122 VAL C C 175.868 0.30 1 1421 122 122 VAL CA C 62.132 0.30 1 1422 122 122 VAL CB C 33.423 0.30 1 1423 122 122 VAL CG1 C 22.584 0.30 1 1424 122 122 VAL CG2 C 21.963 0.30 1 1425 122 122 VAL N N 126.800 0.30 1 1426 123 123 MET H H 8.997 0.02 1 1427 123 123 MET HA H 4.448 0.02 1 1428 123 123 MET HB2 H 1.949 0.02 2 1429 123 123 MET HB3 H 1.383 0.02 2 1430 123 123 MET HG2 H 2.344 0.02 2 1431 123 123 MET HG3 H 2.171 0.02 2 1432 123 123 MET HE H 1.977 0.02 1 1433 123 123 MET C C 175.972 0.30 1 1434 123 123 MET CA C 55.590 0.30 1 1435 123 123 MET CB C 33.630 0.30 1 1436 123 123 MET CG C 31.270 0.30 1 1437 123 123 MET CE C 16.646 0.30 1 1438 123 123 MET N N 125.316 0.30 1 1439 124 124 ASP H H 7.463 0.02 1 1440 124 124 ASP HA H 4.680 0.02 1 1441 124 124 ASP HB2 H 2.571 0.02 2 1442 124 124 ASP HB3 H 2.250 0.02 2 1443 124 124 ASP C C 173.256 0.30 1 1444 124 124 ASP CA C 54.308 0.30 1 1445 124 124 ASP CB C 44.691 0.30 1 1446 124 124 ASP N N 116.261 0.30 1 1447 125 125 VAL H H 8.013 0.02 1 1448 125 125 VAL HA H 4.435 0.02 1 1449 125 125 VAL HB H 1.806 0.02 1 1450 125 125 VAL HG1 H 0.825 0.02 1 1451 125 125 VAL HG2 H 0.773 0.02 1 1452 125 125 VAL C C 172.778 0.30 1 1453 125 125 VAL CA C 62.065 0.30 1 1454 125 125 VAL CB C 35.411 0.30 1 1455 125 125 VAL CG1 C 21.963 0.30 1 1456 125 125 VAL CG2 C 21.520 0.30 1 1457 125 125 VAL N N 121.743 0.30 1 1458 126 126 PHE H H 8.977 0.02 1 1459 126 126 PHE HA H 4.990 0.02 1 1460 126 126 PHE HB2 H 3.198 0.02 2 1461 126 126 PHE HB3 H 2.765 0.02 2 1462 126 126 PHE HD1 H 7.152 0.02 3 1463 126 126 PHE HD2 H 7.152 0.02 3 1464 126 126 PHE HE1 H 7.227 0.02 3 1465 126 126 PHE HE2 H 7.227 0.02 3 1466 126 126 PHE HZ H 7.307 0.02 1 1467 126 126 PHE C C 173.300 0.30 1 1468 126 126 PHE CA C 55.937 0.30 1 1469 126 126 PHE CB C 42.238 0.30 1 1470 126 126 PHE CD1 C 131.313 0.30 3 1471 126 126 PHE CD2 C 131.313 0.30 3 1472 126 126 PHE CE1 C 131.334 0.30 3 1473 126 126 PHE CE2 C 131.334 0.30 3 1474 126 126 PHE CZ C 129.970 0.30 1 1475 126 126 PHE N N 127.218 0.30 1 1476 127 127 ILE H H 8.353 0.02 1 1477 127 127 ILE HA H 4.115 0.02 1 1478 127 127 ILE HB H 1.400 0.02 1 1479 127 127 ILE HG12 H 1.204 0.02 2 1480 127 127 ILE HG13 H 0.687 0.02 2 1481 127 127 ILE HG2 H 0.684 0.02 1 1482 127 127 ILE HD1 H 0.514 0.02 1 1483 127 127 ILE CA C 57.336 0.30 1 1484 127 127 ILE CB C 40.116 0.30 1 1485 127 127 ILE CG1 C 27.703 0.30 1 1486 127 127 ILE CG2 C 16.555 0.30 1 1487 127 127 ILE CD1 C 12.952 0.30 1 1488 127 127 ILE N N 128.430 0.30 1 1489 128 128 PRO HA H 3.916 0.02 1 1490 128 128 PRO HB2 H 2.046 0.02 2 1491 128 128 PRO HB3 H 1.528 0.02 2 1492 128 128 PRO HG2 H 1.062 0.02 2 1493 128 128 PRO HG3 H 0.893 0.02 2 1494 128 128 PRO HD2 H 3.209 0.02 2 1495 128 128 PRO HD3 H 2.540 0.02 2 1496 128 128 PRO C C 174.674 0.30 1 1497 128 128 PRO CA C 62.672 0.30 1 1498 128 128 PRO CB C 31.845 0.30 1 1499 128 128 PRO CG C 26.082 0.30 1 1500 128 128 PRO CD C 50.591 0.30 1 1501 129 129 LYS H H 7.970 0.02 1 1502 129 129 LYS HA H 4.117 0.02 1 1503 129 129 LYS HB2 H 1.568 0.02 2 1504 129 129 LYS HB3 H 1.472 0.02 2 1505 129 129 LYS HG2 H 1.334 0.02 2 1506 129 129 LYS HG3 H 1.229 0.02 2 1507 129 129 LYS HD2 H 1.536 0.02 1 1508 129 129 LYS HD3 H 1.536 0.02 1 1509 129 129 LYS HE2 H 2.896 0.02 2 1510 129 129 LYS HE3 H 2.858 0.02 2 1511 129 129 LYS CA C 53.653 0.30 1 1512 129 129 LYS CB C 34.553 0.30 1 1513 129 129 LYS CG C 24.398 0.30 1 1514 129 129 LYS CD C 29.004 0.30 1 1515 129 129 LYS CE C 41.977 0.30 1 1516 129 129 LYS N N 119.692 0.30 1 1517 130 130 PRO HA H 4.464 0.02 1 1518 130 130 PRO HB2 H 2.405 0.02 2 1519 130 130 PRO HB3 H 2.102 0.02 2 1520 130 130 PRO HG2 H 1.852 0.02 2 1521 130 130 PRO HG3 H 1.725 0.02 2 1522 130 130 PRO HD2 H 3.482 0.02 2 1523 130 130 PRO HD3 H 3.402 0.02 2 1524 130 130 PRO C C 174.681 0.30 1 1525 130 130 PRO CA C 62.360 0.30 1 1526 130 130 PRO CB C 34.638 0.30 1 1527 130 130 PRO CG C 25.172 0.30 1 1528 130 130 PRO CD C 50.315 0.30 1 1529 131 131 PHE H H 8.246 0.02 1 1530 131 131 PHE HA H 4.268 0.02 1 1531 131 131 PHE HB2 H 3.164 0.02 2 1532 131 131 PHE HB3 H 2.667 0.02 2 1533 131 131 PHE HD1 H 7.174 0.02 3 1534 131 131 PHE HD2 H 7.174 0.02 3 1535 131 131 PHE HE1 H 6.930 0.02 3 1536 131 131 PHE HE2 H 6.930 0.02 3 1537 131 131 PHE HZ H 6.752 0.02 1 1538 131 131 PHE C C 175.942 0.30 1 1539 131 131 PHE CA C 58.717 0.30 1 1540 131 131 PHE CB C 39.406 0.30 1 1541 131 131 PHE CD1 C 132.502 0.30 3 1542 131 131 PHE CD2 C 132.502 0.30 3 1543 131 131 PHE CE1 C 131.185 0.30 3 1544 131 131 PHE CE2 C 131.185 0.30 3 1545 131 131 PHE CZ C 129.353 0.30 1 1546 131 131 PHE N N 119.172 0.30 1 1547 132 132 ARG H H 8.304 0.02 1 1548 132 132 ARG HA H 2.687 0.02 1 1549 132 132 ARG HB2 H 1.642 0.02 2 1550 132 132 ARG HB3 H 0.577 0.02 2 1551 132 132 ARG HG2 H 1.426 0.02 2 1552 132 132 ARG HG3 H 1.182 0.02 2 1553 132 132 ARG HD2 H 3.139 0.02 2 1554 132 132 ARG HD3 H 2.913 0.02 2 1555 132 132 ARG HE H 7.526 0.02 1 1556 132 132 ARG CA C 54.121 0.30 1 1557 132 132 ARG CB C 33.907 0.30 1 1558 132 132 ARG CG C 26.091 0.30 1 1559 132 132 ARG CD C 44.476 0.30 1 1560 132 132 ARG N N 124.440 0.30 1 1561 132 132 ARG NE N 84.347 0.30 1 1562 133 133 ALA HA H 3.117 0.02 1 1563 133 133 ALA HB H 0.781 0.02 1 1564 133 133 ALA C C 175.077 0.30 1 1565 133 133 ALA CA C 53.220 0.30 1 1566 133 133 ALA CB C 16.491 0.30 1 1567 134 134 PHE H H 6.294 0.02 1 1568 134 134 PHE HA H 5.191 0.02 1 1569 134 134 PHE HB2 H 2.356 0.02 2 1570 134 134 PHE HB3 H 2.082 0.02 2 1571 134 134 PHE HD1 H 6.314 0.02 3 1572 134 134 PHE HD2 H 6.314 0.02 3 1573 134 134 PHE HE1 H 6.874 0.02 3 1574 134 134 PHE HE2 H 6.874 0.02 3 1575 134 134 PHE HZ H 7.053 0.02 1 1576 134 134 PHE C C 171.748 0.30 1 1577 134 134 PHE CA C 55.639 0.30 1 1578 134 134 PHE CB C 43.857 0.30 1 1579 134 134 PHE CD1 C 133.254 0.30 3 1580 134 134 PHE CD2 C 133.254 0.30 3 1581 134 134 PHE CE1 C 130.807 0.30 3 1582 134 134 PHE CE2 C 130.807 0.30 3 1583 134 134 PHE CZ C 128.285 0.30 1 1584 134 134 PHE N N 112.692 0.30 1 1585 135 135 ALA H H 7.927 0.02 1 1586 135 135 ALA HA H 4.590 0.02 1 1587 135 135 ALA HB H 0.846 0.02 1 1588 135 135 ALA C C 175.286 0.30 1 1589 135 135 ALA CA C 49.886 0.30 1 1590 135 135 ALA CB C 23.798 0.30 1 1591 135 135 ALA N N 118.627 0.30 1 1592 136 136 PHE H H 8.875 0.02 1 1593 136 136 PHE HA H 5.623 0.02 1 1594 136 136 PHE HB2 H 2.648 0.02 1 1595 136 136 PHE HB3 H 2.648 0.02 1 1596 136 136 PHE HD1 H 6.837 0.02 3 1597 136 136 PHE HD2 H 6.837 0.02 3 1598 136 136 PHE HE1 H 7.070 0.02 3 1599 136 136 PHE HE2 H 7.070 0.02 3 1600 136 136 PHE HZ H 6.914 0.02 1 1601 136 136 PHE C C 176.360 0.30 1 1602 136 136 PHE CA C 57.142 0.30 1 1603 136 136 PHE CB C 43.006 0.30 1 1604 136 136 PHE CD1 C 130.597 0.30 3 1605 136 136 PHE CD2 C 130.597 0.30 3 1606 136 136 PHE CE1 C 131.454 0.30 3 1607 136 136 PHE CE2 C 131.454 0.30 3 1608 136 136 PHE CZ C 128.243 0.30 1 1609 136 136 PHE N N 113.881 0.30 1 1610 137 137 VAL H H 8.633 0.02 1 1611 137 137 VAL HA H 4.297 0.02 1 1612 137 137 VAL HB H 1.081 0.02 1 1613 137 137 VAL HG1 H 0.266 0.02 1 1614 137 137 VAL HG2 H -0.139 0.02 1 1615 137 137 VAL C C 173.435 0.30 1 1616 137 137 VAL CA C 61.107 0.30 1 1617 137 137 VAL CB C 34.169 0.30 1 1618 137 137 VAL CG1 C 21.054 0.30 1 1619 137 137 VAL CG2 C 20.452 0.30 1 1620 137 137 VAL N N 124.575 0.30 1 1621 138 138 THR H H 8.637 0.02 1 1622 138 138 THR HA H 4.766 0.02 1 1623 138 138 THR HB H 3.715 0.02 1 1624 138 138 THR HG2 H 1.039 0.02 1 1625 138 138 THR C C 174.062 0.30 1 1626 138 138 THR CA C 61.357 0.30 1 1627 138 138 THR CB C 69.354 0.30 1 1628 138 138 THR CG2 C 21.524 0.30 1 1629 138 138 THR N N 122.181 0.30 1 1630 139 139 PHE H H 9.322 0.02 1 1631 139 139 PHE HA H 4.816 0.02 1 1632 139 139 PHE HB2 H 3.487 0.02 2 1633 139 139 PHE HB3 H 2.758 0.02 2 1634 139 139 PHE HD1 H 7.060 0.02 3 1635 139 139 PHE HD2 H 7.060 0.02 3 1636 139 139 PHE HE1 H 6.985 0.02 3 1637 139 139 PHE HE2 H 6.985 0.02 3 1638 139 139 PHE HZ H 6.916 0.02 1 1639 139 139 PHE C C 174.614 0.30 1 1640 139 139 PHE CA C 58.249 0.30 1 1641 139 139 PHE CB C 41.012 0.30 1 1642 139 139 PHE CD1 C 131.900 0.30 3 1643 139 139 PHE CD2 C 131.900 0.30 3 1644 139 139 PHE CE1 C 130.767 0.30 3 1645 139 139 PHE CE2 C 130.767 0.30 3 1646 139 139 PHE CZ C 128.976 0.30 1 1647 139 139 PHE N N 128.278 0.30 1 1648 140 140 ALA H H 8.079 0.02 1 1649 140 140 ALA HA H 4.218 0.02 1 1650 140 140 ALA HB H 1.440 0.02 1 1651 140 140 ALA C C 177.376 0.30 1 1652 140 140 ALA CA C 54.044 0.30 1 1653 140 140 ALA CB C 19.541 0.30 1 1654 140 140 ALA N N 119.875 0.30 1 1655 141 141 ASP H H 8.245 0.02 1 1656 141 141 ASP HA H 4.828 0.02 1 1657 141 141 ASP HB2 H 2.821 0.02 2 1658 141 141 ASP HB3 H 2.551 0.02 2 1659 141 141 ASP C C 176.345 0.30 1 1660 141 141 ASP CA C 52.675 0.30 1 1661 141 141 ASP CB C 43.445 0.30 1 1662 141 141 ASP N N 116.857 0.30 1 1663 142 142 ASP H H 8.760 0.02 1 1664 142 142 ASP HA H 4.076 0.02 1 1665 142 142 ASP HB2 H 2.547 0.02 2 1666 142 142 ASP HB3 H 2.403 0.02 2 1667 142 142 ASP C C 176.778 0.30 1 1668 142 142 ASP CA C 55.961 0.30 1 1669 142 142 ASP CB C 39.956 0.30 1 1670 142 142 ASP N N 123.974 0.30 1 1671 143 143 GLN H H 8.633 0.02 1 1672 143 143 GLN HA H 3.997 0.02 1 1673 143 143 GLN HB2 H 2.029 0.02 1 1674 143 143 GLN HB3 H 2.029 0.02 1 1675 143 143 GLN HG2 H 2.376 0.02 2 1676 143 143 GLN HG3 H 2.215 0.02 2 1677 143 143 GLN HE21 H 7.623 0.02 1 1678 143 143 GLN HE22 H 6.720 0.02 1 1679 143 143 GLN C C 178.853 0.30 1 1680 143 143 GLN CA C 58.047 0.30 1 1681 143 143 GLN CB C 28.531 0.30 1 1682 143 143 GLN CG C 34.366 0.30 1 1683 143 143 GLN N N 119.676 0.30 1 1684 143 143 GLN NE2 N 112.823 0.30 1 1685 144 144 ILE H H 7.321 0.02 1 1686 144 144 ILE HA H 3.501 0.02 1 1687 144 144 ILE HB H 1.591 0.02 1 1688 144 144 ILE HG12 H 1.332 0.02 2 1689 144 144 ILE HG13 H 1.216 0.02 2 1690 144 144 ILE HG2 H -0.036 0.02 1 1691 144 144 ILE HD1 H 0.753 0.02 1 1692 144 144 ILE C C 178.241 0.30 1 1693 144 144 ILE CA C 62.187 0.30 1 1694 144 144 ILE CB C 36.305 0.30 1 1695 144 144 ILE CG1 C 27.852 0.30 1 1696 144 144 ILE CG2 C 16.935 0.30 1 1697 144 144 ILE CD1 C 11.011 0.30 1 1698 144 144 ILE N N 121.008 0.30 1 1699 145 145 ALA H H 7.190 0.02 1 1700 145 145 ALA HA H 3.317 0.02 1 1701 145 145 ALA HB H 1.416 0.02 1 1702 145 145 ALA C C 178.704 0.30 1 1703 145 145 ALA CA C 55.493 0.30 1 1704 145 145 ALA CB C 19.082 0.30 1 1705 145 145 ALA N N 121.786 0.30 1 1706 146 146 GLN H H 7.865 0.02 1 1707 146 146 GLN HA H 3.900 0.02 1 1708 146 146 GLN HB2 H 2.013 0.02 1 1709 146 146 GLN HB3 H 2.013 0.02 1 1710 146 146 GLN HG2 H 2.299 0.02 1 1711 146 146 GLN HG3 H 2.299 0.02 1 1712 146 146 GLN HE21 H 7.242 0.02 1 1713 146 146 GLN HE22 H 6.916 0.02 1 1714 146 146 GLN C C 178.256 0.30 1 1715 146 146 GLN CA C 58.589 0.30 1 1716 146 146 GLN CB C 28.558 0.30 1 1717 146 146 GLN CG C 34.170 0.30 1 1718 146 146 GLN N N 113.431 0.30 1 1719 146 146 GLN NE2 N 112.231 0.30 1 1720 147 147 SER H H 7.528 0.02 1 1721 147 147 SER HA H 4.155 0.02 1 1722 147 147 SER HB2 H 3.858 0.02 1 1723 147 147 SER HB3 H 3.858 0.02 1 1724 147 147 SER C C 174.286 0.30 1 1725 147 147 SER CA C 60.633 0.30 1 1726 147 147 SER CB C 63.113 0.30 1 1727 147 147 SER N N 113.889 0.30 1 1728 148 148 LEU H H 7.053 0.02 1 1729 148 148 LEU HA H 4.097 0.02 1 1730 148 148 LEU HB2 H 1.477 0.02 2 1731 148 148 LEU HB3 H 1.224 0.02 2 1732 148 148 LEU HG H 1.289 0.02 1 1733 148 148 LEU HD1 H 0.325 0.02 1 1734 148 148 LEU HD2 H 0.142 0.02 1 1735 148 148 LEU C C 176.405 0.30 1 1736 148 148 LEU CA C 54.735 0.30 1 1737 148 148 LEU CB C 44.483 0.30 1 1738 148 148 LEU CG C 26.080 0.30 1 1739 148 148 LEU CD1 C 26.162 0.30 1 1740 148 148 LEU CD2 C 21.838 0.30 1 1741 148 148 LEU N N 119.968 0.30 1 1742 149 149 CYS H H 7.111 0.02 1 1743 149 149 CYS HA H 3.524 0.02 1 1744 149 149 CYS HB2 H 2.887 0.02 2 1745 149 149 CYS HB3 H 2.691 0.02 2 1746 149 149 CYS C C 175.437 0.30 1 1747 149 149 CYS CA C 63.302 0.30 1 1748 149 149 CYS CB C 26.721 0.30 1 1749 149 149 CYS N N 116.451 0.30 1 1750 150 150 GLY H H 8.848 0.02 1 1751 150 150 GLY HA2 H 4.387 0.02 2 1752 150 150 GLY HA3 H 3.649 0.02 2 1753 150 150 GLY C C 174.047 0.30 1 1754 150 150 GLY CA C 44.952 0.30 1 1755 150 150 GLY N N 114.865 0.30 1 1756 151 151 GLU H H 7.666 0.02 1 1757 151 151 GLU HA H 4.290 0.02 1 1758 151 151 GLU HB2 H 1.893 0.02 1 1759 151 151 GLU HB3 H 1.893 0.02 1 1760 151 151 GLU HG2 H 2.181 0.02 2 1761 151 151 GLU HG3 H 1.953 0.02 2 1762 151 151 GLU C C 175.375 0.30 1 1763 151 151 GLU CA C 55.874 0.30 1 1764 151 151 GLU CB C 30.490 0.30 1 1765 151 151 GLU CG C 36.272 0.30 1 1766 151 151 GLU N N 119.233 0.30 1 1767 152 152 ASP H H 8.299 0.02 1 1768 152 152 ASP HA H 5.878 0.02 1 1769 152 152 ASP HB2 H 2.426 0.02 2 1770 152 152 ASP HB3 H 2.378 0.02 2 1771 152 152 ASP C C 173.912 0.30 1 1772 152 152 ASP CA C 53.351 0.30 1 1773 152 152 ASP CB C 42.707 0.30 1 1774 152 152 ASP N N 119.142 0.30 1 1775 153 153 LEU H H 8.734 0.02 1 1776 153 153 LEU HA H 4.792 0.02 1 1777 153 153 LEU HB2 H 1.438 0.02 2 1778 153 153 LEU HB3 H 1.286 0.02 2 1779 153 153 LEU HG H 0.975 0.02 1 1780 153 153 LEU HD1 H 0.971 0.02 1 1781 153 153 LEU HD2 H 0.951 0.02 1 1782 153 153 LEU C C 174.674 0.30 1 1783 153 153 LEU CA C 52.673 0.30 1 1784 153 153 LEU CB C 45.422 0.30 1 1785 153 153 LEU CG C 26.982 0.30 1 1786 153 153 LEU CD1 C 26.927 0.30 1 1787 153 153 LEU CD2 C 22.901 0.30 1 1788 153 153 LEU N N 123.959 0.30 1 1789 154 154 ILE H H 8.148 0.02 1 1790 154 154 ILE HA H 4.587 0.02 1 1791 154 154 ILE HB H 1.646 0.02 1 1792 154 154 ILE HG12 H 1.201 0.02 2 1793 154 154 ILE HG13 H 0.841 0.02 2 1794 154 154 ILE HG2 H 0.462 0.02 1 1795 154 154 ILE HD1 H 0.521 0.02 1 1796 154 154 ILE C C 174.614 0.30 1 1797 154 154 ILE CA C 59.082 0.30 1 1798 154 154 ILE CB C 37.011 0.30 1 1799 154 154 ILE CG1 C 27.477 0.30 1 1800 154 154 ILE CG2 C 17.251 0.30 1 1801 154 154 ILE CD1 C 12.537 0.30 1 1802 154 154 ILE N N 119.836 0.30 1 1803 155 155 ILE H H 8.686 0.02 1 1804 155 155 ILE HA H 3.573 0.02 1 1805 155 155 ILE HB H 0.946 0.02 1 1806 155 155 ILE HG12 H 0.534 0.02 2 1807 155 155 ILE HG13 H -1.282 0.02 2 1808 155 155 ILE HG2 H 0.277 0.02 1 1809 155 155 ILE HD1 H 0.054 0.02 1 1810 155 155 ILE C C 174.972 0.30 1 1811 155 155 ILE CA C 60.169 0.30 1 1812 155 155 ILE CB C 39.189 0.30 1 1813 155 155 ILE CG1 C 24.413 0.30 1 1814 155 155 ILE CG2 C 14.959 0.30 1 1815 155 155 ILE CD1 C 15.426 0.30 1 1816 155 155 ILE N N 127.535 0.30 1 1817 156 156 LYS H H 8.965 0.02 1 1818 156 156 LYS HA H 3.622 0.02 1 1819 156 156 LYS HB2 H 1.907 0.02 2 1820 156 156 LYS HB3 H 1.525 0.02 2 1821 156 156 LYS HG2 H 1.326 0.02 2 1822 156 156 LYS HG3 H 1.219 0.02 2 1823 156 156 LYS HD2 H 1.251 0.02 1 1824 156 156 LYS HD3 H 1.251 0.02 1 1825 156 156 LYS HE2 H 2.746 0.02 1 1826 156 156 LYS HE3 H 2.746 0.02 1 1827 156 156 LYS C C 176.316 0.30 1 1828 156 156 LYS CA C 57.021 0.30 1 1829 156 156 LYS CB C 30.761 0.30 1 1830 156 156 LYS CG C 25.101 0.30 1 1831 156 156 LYS CD C 29.557 0.30 1 1832 156 156 LYS CE C 41.398 0.30 1 1833 156 156 LYS N N 125.324 0.30 1 1834 157 157 GLY H H 7.759 0.02 1 1835 157 157 GLY HA2 H 3.961 0.02 2 1836 157 157 GLY HA3 H 3.296 0.02 2 1837 157 157 GLY C C 172.748 0.30 1 1838 157 157 GLY CA C 45.149 0.30 1 1839 157 157 GLY N N 101.560 0.30 1 1840 158 158 ILE H H 7.935 0.02 1 1841 158 158 ILE HA H 4.012 0.02 1 1842 158 158 ILE HB H 2.003 0.02 1 1843 158 158 ILE HG12 H 1.316 0.02 2 1844 158 158 ILE HG13 H 1.255 0.02 2 1845 158 158 ILE HG2 H 0.733 0.02 1 1846 158 158 ILE HD1 H 0.659 0.02 1 1847 158 158 ILE C C 174.610 0.30 1 1848 158 158 ILE CA C 57.831 0.30 1 1849 158 158 ILE CB C 37.695 0.30 1 1850 158 158 ILE CG1 C 25.625 0.30 1 1851 158 158 ILE CG2 C 17.567 0.30 1 1852 158 158 ILE CD1 C 10.110 0.30 1 1853 158 158 ILE N N 122.717 0.30 1 1854 159 159 SER H H 7.821 0.02 1 1855 159 159 SER HA H 4.929 0.02 1 1856 159 159 SER HB2 H 3.592 0.02 2 1857 159 159 SER HB3 H 3.405 0.02 2 1858 159 159 SER C C 175.420 0.30 1 1859 159 159 SER CA C 55.637 0.30 1 1860 159 159 SER CB C 62.462 0.30 1 1861 159 159 SER N N 117.296 0.30 1 1862 160 160 VAL H H 9.376 0.02 1 1863 160 160 VAL HA H 4.808 0.02 1 1864 160 160 VAL HB H 2.274 0.02 1 1865 160 160 VAL HG1 H 0.504 0.02 1 1866 160 160 VAL HG2 H 0.524 0.02 1 1867 160 160 VAL C C 173.825 0.30 1 1868 160 160 VAL CA C 59.349 0.30 1 1869 160 160 VAL CB C 32.560 0.30 1 1870 160 160 VAL CG1 C 20.653 0.30 1 1871 160 160 VAL CG2 C 17.878 0.30 1 1872 160 160 VAL N N 127.570 0.30 1 1873 161 161 HIS H H 7.822 0.02 1 1874 161 161 HIS HA H 5.472 0.02 1 1875 161 161 HIS HB2 H 2.841 0.02 2 1876 161 161 HIS HB3 H 2.602 0.02 2 1877 161 161 HIS HD2 H 6.783 0.02 1 1878 161 161 HIS HE1 H 7.353 0.02 1 1879 161 161 HIS C C 173.345 0.30 1 1880 161 161 HIS CA C 53.766 0.30 1 1881 161 161 HIS CB C 31.564 0.30 1 1882 161 161 HIS CD2 C 120.563 0.30 1 1883 161 161 HIS CE1 C 138.816 0.30 1 1884 161 161 HIS N N 117.506 0.30 1 1885 162 162 ILE H H 7.973 0.02 1 1886 162 162 ILE HA H 5.145 0.02 1 1887 162 162 ILE HB H 2.290 0.02 1 1888 162 162 ILE HG12 H 1.188 0.02 1 1889 162 162 ILE HG13 H 1.188 0.02 1 1890 162 162 ILE HG2 H 0.762 0.02 1 1891 162 162 ILE HD1 H 0.793 0.02 1 1892 162 162 ILE C C 175.823 0.30 1 1893 162 162 ILE CA C 57.700 0.30 1 1894 162 162 ILE CB C 35.013 0.30 1 1895 162 162 ILE CG1 C 27.515 0.30 1 1896 162 162 ILE CG2 C 18.232 0.30 1 1897 162 162 ILE CD1 C 11.913 0.30 1 1898 162 162 ILE N N 128.178 0.30 1 1899 163 163 SER H H 9.428 0.02 1 1900 163 163 SER HA H 4.901 0.02 1 1901 163 163 SER HB2 H 3.981 0.02 2 1902 163 163 SER HB3 H 3.908 0.02 2 1903 163 163 SER C C 173.091 0.30 1 1904 163 163 SER CA C 56.536 0.30 1 1905 163 163 SER CB C 66.169 0.30 1 1906 163 163 SER N N 121.665 0.30 1 1907 164 164 ASN H H 8.480 0.02 1 1908 164 164 ASN HA H 4.717 0.02 1 1909 164 164 ASN HB2 H 2.647 0.02 1 1910 164 164 ASN HB3 H 2.647 0.02 1 1911 164 164 ASN HD21 H 7.754 0.02 1 1912 164 164 ASN HD22 H 7.186 0.02 1 1913 164 164 ASN C C 175.808 0.30 1 1914 164 164 ASN CA C 54.451 0.30 1 1915 164 164 ASN CB C 39.188 0.30 1 1916 164 164 ASN N N 118.110 0.30 1 1917 164 164 ASN ND2 N 114.367 0.30 1 1918 165 165 ALA H H 8.725 0.02 1 1919 165 165 ALA HA H 4.715 0.02 1 1920 165 165 ALA HB H 1.166 0.02 1 1921 165 165 ALA C C 176.838 0.30 1 1922 165 165 ALA CA C 51.612 0.30 1 1923 165 165 ALA CB C 19.080 0.30 1 1924 165 165 ALA N N 124.718 0.30 1 1925 166 166 GLU H H 8.493 0.02 1 1926 166 166 GLU HA H 4.406 0.02 1 1927 166 166 GLU HB2 H 1.870 0.02 2 1928 166 166 GLU HB3 H 1.558 0.02 2 1929 166 166 GLU HG2 H 2.045 0.02 1 1930 166 166 GLU HG3 H 2.045 0.02 1 1931 166 166 GLU CA C 53.869 0.30 1 1932 166 166 GLU CB C 29.246 0.30 1 1933 166 166 GLU CG C 35.543 0.30 1 1934 166 166 GLU N N 126.444 0.30 1 1935 167 167 PRO HA H 4.308 0.02 1 1936 167 167 PRO HB2 H 2.137 0.02 2 1937 167 167 PRO HB3 H 1.642 0.02 2 1938 167 167 PRO HG2 H 1.910 0.02 1 1939 167 167 PRO HG3 H 1.910 0.02 1 1940 167 167 PRO HD2 H 3.742 0.02 2 1941 167 167 PRO HD3 H 3.577 0.02 2 1942 167 167 PRO C C 176.331 0.30 1 1943 167 167 PRO CA C 62.913 0.30 1 1944 167 167 PRO CB C 31.718 0.30 1 1945 167 167 PRO CG C 27.448 0.30 1 1946 167 167 PRO CD C 50.473 0.30 1 1947 168 168 LYS H H 8.242 0.02 1 1948 168 168 LYS HA H 3.911 0.02 1 1949 168 168 LYS HB2 H 1.425 0.02 2 1950 168 168 LYS HB3 H 1.188 0.02 2 1951 168 168 LYS HG2 H 0.810 0.02 2 1952 168 168 LYS HG3 H 0.692 0.02 2 1953 168 168 LYS HD2 H 1.132 0.02 1 1954 168 168 LYS HD3 H 1.132 0.02 1 1955 168 168 LYS HE2 H 2.224 0.02 1 1956 168 168 LYS HE3 H 2.224 0.02 1 1957 168 168 LYS CA C 56.869 0.30 1 1958 168 168 LYS CB C 32.795 0.30 1 1959 168 168 LYS CG C 25.028 0.30 1 1960 168 168 LYS CD C 29.007 0.30 1 1961 168 168 LYS CE C 41.256 0.30 1 1962 168 168 LYS N N 121.602 0.30 1 1963 169 169 HIS HA H 4.474 0.02 1 1964 169 169 HIS HB2 H 3.012 0.02 1 1965 169 169 HIS HB3 H 3.012 0.02 1 1966 169 169 HIS HD2 H 6.972 0.02 1 1967 169 169 HIS HE1 H 7.938 0.02 1 1968 169 169 HIS CA C 55.754 0.30 1 1969 169 169 HIS CB C 29.567 0.30 1 1970 169 169 HIS CD2 C 119.813 0.30 1 1971 169 169 HIS CE1 C 137.953 0.30 1 1972 170 170 ASN HA H 4.580 0.02 1 1973 170 170 ASN HB2 H 2.695 0.02 2 1974 170 170 ASN HB3 H 2.626 0.02 2 1975 170 170 ASN HD21 H 7.512 0.02 1 1976 170 170 ASN HD22 H 6.817 0.02 1 1977 170 170 ASN C C 175.137 0.30 1 1978 170 170 ASN CA C 53.055 0.30 1 1979 170 170 ASN CB C 38.693 0.30 1 1980 170 170 ASN ND2 N 112.238 0.30 1 1981 171 171 SER H H 8.263 0.02 1 1982 171 171 SER HA H 4.280 0.02 1 1983 171 171 SER HB2 H 3.782 0.02 1 1984 171 171 SER HB3 H 3.782 0.02 1 1985 171 171 SER C C 174.823 0.30 1 1986 171 171 SER CA C 57.938 0.30 1 1987 171 171 SER CB C 63.586 0.30 1 1988 171 171 SER N N 116.923 0.30 1 1989 172 172 ASN H H 8.388 0.02 1 1990 172 172 ASN HA H 4.596 0.02 1 1991 172 172 ASN HB2 H 2.732 0.02 2 1992 172 172 ASN HB3 H 2.672 0.02 2 1993 172 172 ASN C C 174.808 0.30 1 1994 172 172 ASN CA C 53.110 0.30 1 1995 172 172 ASN CB C 38.575 0.30 1 1996 172 172 ASN N N 120.415 0.30 1 1997 173 173 ARG H H 8.095 0.02 1 1998 173 173 ARG HA H 4.205 0.02 1 1999 173 173 ARG HB2 H 1.770 0.02 2 2000 173 173 ARG HB3 H 1.626 0.02 2 2001 173 173 ARG HG2 H 1.499 0.02 1 2002 173 173 ARG HG3 H 1.499 0.02 1 2003 173 173 ARG HD2 H 3.030 0.02 1 2004 173 173 ARG HD3 H 3.030 0.02 1 2005 173 173 ARG HE H 7.015 0.02 1 2006 173 173 ARG C C 175.166 0.30 1 2007 173 173 ARG CA C 56.006 0.30 1 2008 173 173 ARG CB C 30.535 0.30 1 2009 173 173 ARG CG C 26.765 0.30 1 2010 173 173 ARG CD C 43.223 0.30 1 2011 173 173 ARG N N 121.450 0.30 1 2012 173 173 ARG NE N 84.232 0.30 1 2013 174 174 GLN H H 7.919 0.02 1 2014 174 174 GLN HA H 4.047 0.02 1 2015 174 174 GLN HB2 H 2.004 0.02 2 2016 174 174 GLN HB3 H 1.813 0.02 2 2017 174 174 GLN HG2 H 2.187 0.02 1 2018 174 174 GLN HG3 H 2.187 0.02 1 2019 174 174 GLN HE21 H 7.403 0.02 1 2020 174 174 GLN HE22 H 6.705 0.02 1 2021 174 174 GLN CA C 57.239 0.30 1 2022 174 174 GLN CB C 30.268 0.30 1 2023 174 174 GLN CG C 34.172 0.30 1 2024 174 174 GLN N N 126.500 0.30 1 2025 174 174 GLN NE2 N 112.231 0.30 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4bs2/ebi/YP597CN-aug12.1_withRNA2_protein2.str.csh' loop_ _Experiment_label '3D C13-edited NOESY' '3D N15-edited NOESY' '2D NOESY' '2D TOCSY' '3D HCCH TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 5'-R(*GP*UP*GP*UP*GP*AP*AP*UP*GP*AP*AP*UP)-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 G H1' H 5.966 0.020 1 2 1 1 G H2' H 4.737 0.020 1 3 1 1 G H3' H 4.642 0.020 1 4 1 1 G H4' H 4.448 0.020 1 5 1 1 G H5' H 3.840 0.020 1 6 1 1 G H8 H 8.127 0.020 1 7 1 1 G C1' C 87.942 0.3 1 8 1 1 G C2' C 75.820 0.3 1 9 1 1 G C3' C 77.041 0.3 1 10 1 1 G C4' C 88.065 0.3 1 11 1 1 G C5' C 63.950 0.3 1 12 1 1 G C8 C 138.915 0.3 1 13 2 2 U H1' H 5.790 0.020 1 14 2 2 U H2' H 4.132 0.020 1 15 2 2 U H3 H 12.702 0.020 1 16 2 2 U H3' H 4.500 0.020 1 17 2 2 U H4' H 4.083 0.020 1 18 2 2 U H5 H 5.829 0.020 1 19 2 2 U H5' H 3.808 0.020 2 20 2 2 U H5'' H 3.213 0.020 2 21 2 2 U H6 H 7.594 0.020 1 22 2 2 U C1' C 88.450 0.3 1 23 2 2 U C2' C 75.840 0.3 1 24 2 2 U C3' C 78.027 0.3 1 25 2 2 U C4' C 85.342 0.3 1 26 2 2 U C5 C 105.667 0.3 1 27 2 2 U C5' C 67.783 0.3 1 28 2 2 U C6 C 143.562 0.3 1 29 2 2 U P P 0.208 0.3 1 30 3 3 G H1 H 12.687 0.020 1 31 3 3 G H1' H 6.155 0.020 1 32 3 3 G H2' H 5.030 0.020 1 33 3 3 G H3' H 4.407 0.020 1 34 3 3 G H4' H 4.591 0.020 1 35 3 3 G H5' H 4.377 0.020 2 36 3 3 G H5'' H 4.206 0.020 2 37 3 3 G H8 H 8.310 0.020 1 38 3 3 G C1' C 92.405 0.3 1 39 3 3 G C2' C 74.618 0.3 1 40 3 3 G C3' C 76.425 0.3 1 41 3 3 G C4' C 86.516 0.3 1 42 3 3 G C5' C 68.965 0.3 1 43 3 3 G C8 C 142.349 0.3 1 44 3 3 G P P -0.496 0.3 1 45 4 4 U H1' H 5.861 0.020 1 46 4 4 U H2' H 4.215 0.020 1 47 4 4 U H3' H 4.656 0.020 1 48 4 4 U H4' H 3.091 0.020 1 49 4 4 U H5 H 5.925 0.020 1 50 4 4 U H5' H 3.728 0.020 2 51 4 4 U H5'' H 3.010 0.020 2 52 4 4 U H6 H 7.680 0.020 1 53 4 4 U C1' C 87.804 0.3 1 54 4 4 U C2' C 76.117 0.3 1 55 4 4 U C3' C 80.362 0.3 1 56 4 4 U C4' C 85.751 0.3 1 57 4 4 U C5 C 106.015 0.3 1 58 4 4 U C5' C 68.114 0.3 1 59 4 4 U C6 C 143.521 0.3 1 60 4 4 U P P -1.268 0.3 1 61 5 5 G H1 H 12.173 0.020 1 62 5 5 G H1' H 5.708 0.020 1 63 5 5 G H2' H 5.083 0.020 1 64 5 5 G H3' H 4.864 0.020 1 65 5 5 G H4' H 4.981 0.020 1 66 5 5 G H5' H 4.231 0.020 2 67 5 5 G H5'' H 4.090 0.020 2 68 5 5 G H8 H 8.293 0.020 1 69 5 5 G H22 H 5.568 0.020 1 70 5 5 G C1' C 88.085 0.3 1 71 5 5 G C2' C 75.721 0.3 1 72 5 5 G C3' C 79.318 0.3 1 73 5 5 G C4' C 86.570 0.3 1 74 5 5 G C5' C 67.917 0.3 1 75 5 5 G C8 C 138.295 0.3 1 76 5 5 G P P -0.854 0.3 1 77 6 6 A H1' H 5.862 0.020 1 78 6 6 A H2 H 7.805 0.020 1 79 6 6 A H2' H 4.692 0.020 1 80 6 6 A H3' H 4.571 0.020 1 81 6 6 A H4' H 4.649 0.020 1 82 6 6 A H5' H 4.446 0.020 2 83 6 6 A H5'' H 4.342 0.020 2 84 6 6 A H8 H 8.191 0.020 1 85 6 6 A C1' C 94.245 0.3 1 86 6 6 A C2 C 154.551 0.3 1 87 6 6 A C2' C 75.116 0.3 1 88 6 6 A C3' C 75.090 0.3 1 89 6 6 A C4' C 83.537 0.3 1 90 6 6 A C5' C 69.172 0.3 1 91 6 6 A C8 C 141.491 0.3 1 92 6 6 A P P -1.379 0.3 1 93 7 7 A H1' H 6.053 0.020 1 94 7 7 A H2 H 8.156 0.020 1 95 7 7 A H2' H 4.632 0.020 1 96 7 7 A H3' H 4.505 0.020 1 97 7 7 A H4' H 4.597 0.020 1 98 7 7 A H5' H 4.502 0.020 2 99 7 7 A H5'' H 4.110 0.020 2 100 7 7 A H8 H 8.381 0.020 1 101 7 7 A C1' C 89.993 0.3 1 102 7 7 A C2 C 155.482 0.3 1 103 7 7 A C2' C 78.634 0.3 1 104 7 7 A C3' C 80.002 0.3 1 105 7 7 A C4' C 87.994 0.3 1 106 7 7 A C5' C 67.649 0.3 1 107 7 7 A C8 C 141.335 0.3 1 108 7 7 A P P -1.514 0.3 1 109 8 8 U H1' H 5.979 0.020 1 110 8 8 U H2' H 4.103 0.020 1 111 8 8 U H3' H 4.754 0.020 1 112 8 8 U H4' H 3.665 0.020 1 113 8 8 U H5 H 5.191 0.020 1 114 8 8 U H5' H 3.898 0.020 2 115 8 8 U H5'' H 3.196 0.020 2 116 8 8 U H6 H 7.133 0.020 1 117 8 8 U C1' C 89.469 0.3 1 118 8 8 U C2' C 75.477 0.3 1 119 8 8 U C3' C 79.634 0.3 1 120 8 8 U C4' C 85.380 0.3 1 121 8 8 U C5 C 106.180 0.3 1 122 8 8 U C5' C 68.984 0.3 1 123 8 8 U C6 C 143.281 0.3 1 124 8 8 U P P -0.295 0.3 1 125 9 9 G H1 H 10.046 0.020 1 126 9 9 G H1' H 5.452 0.020 1 127 9 9 G H2' H 5.684 0.020 1 128 9 9 G H3' H 4.985 0.020 1 129 9 9 G H4' H 4.779 0.020 1 130 9 9 G H5' H 5.423 0.020 2 131 9 9 G H5'' H 4.025 0.020 2 132 9 9 G H8 H 6.888 0.020 1 133 9 9 G C1' C 91.579 0.3 1 134 9 9 G C2' C 72.670 0.3 1 135 9 9 G C3' C 78.732 0.3 1 136 9 9 G C4' C 86.770 0.3 1 137 9 9 G C5' C 66.594 0.3 1 138 9 9 G C8 C 141.666 0.3 1 139 9 9 G P P -0.808 0.3 1 140 10 10 A H1' H 5.963 0.020 1 141 10 10 A H2 H 7.892 0.020 1 142 10 10 A H2' H 4.784 0.020 1 143 10 10 A H3' H 4.684 0.020 1 144 10 10 A H4' H 4.593 0.020 1 145 10 10 A H5' H 4.346 0.020 2 146 10 10 A H5'' H 4.324 0.020 2 147 10 10 A H8 H 8.323 0.020 1 148 10 10 A C1' C 91.697 0.3 1 149 10 10 A C2 C 154.710 0.3 1 150 10 10 A C2' C 75.806 0.3 1 151 10 10 A C3' C 76.044 0.3 1 152 10 10 A C4' C 84.265 0.3 1 153 10 10 A C5' C 68.501 0.3 1 154 10 10 A C8 C 141.818 0.3 1 155 10 10 A P P -0.228 0.3 1 156 11 11 A H1' H 5.886 0.020 1 157 11 11 A H2 H 8.104 0.020 1 158 11 11 A H2' H 4.498 0.020 1 159 11 11 A H3' H 4.626 0.020 1 160 11 11 A H4' H 4.449 0.020 1 161 11 11 A H5' H 4.373 0.020 2 162 11 11 A H5'' H 4.129 0.020 2 163 11 11 A H8 H 8.110 0.020 1 164 11 11 A C1' C 91.111 0.3 1 165 11 11 A C2 C 155.338 0.3 1 166 11 11 A C2' C 76.138 0.3 1 167 11 11 A C3' C 74.670 0.3 1 168 11 11 A C4' C 83.768 0.3 1 169 11 11 A C5' C 66.331 0.3 1 170 11 11 A C8 C 140.748 0.3 1 171 11 11 A P P -0.831 0.3 1 172 12 12 U H1' H 5.665 0.020 1 173 12 12 U H2' H 4.060 0.020 1 174 12 12 U H3' H 4.137 0.020 1 175 12 12 U H4' H 4.144 0.020 1 176 12 12 U H5 H 5.445 0.020 1 177 12 12 U H5' H 4.191 0.020 2 178 12 12 U H5'' H 4.009 0.020 2 179 12 12 U H6 H 7.575 0.020 1 180 12 12 U C1' C 91.383 0.3 1 181 12 12 U C2' C 76.748 0.3 1 182 12 12 U C3' C 71.454 0.3 1 183 12 12 U C4' C 85.050 0.3 1 184 12 12 U C5 C 104.416 0.3 1 185 12 12 U C5' C 66.610 0.3 1 186 12 12 U C6 C 142.896 0.3 1 187 12 12 U P P -0.745 0.3 1 stop_ save_