data_34461 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and 1H, 13C and 15N chemical shift assignments for the complex of VPS29 with VARP 687-747 ; _BMRB_accession_number 34461 _BMRB_flat_file_name bmr34461.str _Entry_type original _Submission_date 2019-11-29 _Accession_date 2019-11-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Owen D. J. . 2 Neuhaus D. . . 3 Yang J.C. . . 4 Crawley-Snowdon H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1165 "13C chemical shifts" 749 "15N chemical shifts" 239 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-16 original BMRB . stop_ _Original_release_date 2020-01-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanism and evolution of the Zn-fingernail required for interaction of VARP with VPS29 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33024112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Crawley-Snowdon Harriet . . 2 Yang Ji-Chun C. . 3 Zaccai Nathan R. . 4 Davis Luther J. . 5 Wartosch Lena . . 6 Herman Emily K. . 7 Bright Nicholas A. . 8 Swarbrick James S. . 9 Collins Brett M. . 10 Jackson Lauren P. . 11 Seaman Matthew . . 12 Luzio 'J Paul' P. . 13 Dacks Joel B. . 14 Neuhaus David . . 15 Owen David J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5031 _Page_last 5031 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Vacuolar protein sorting-associated protein 29, Ankyrin repeat domain-containing protein 27' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 21626.832 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 192 _Mol_residue_sequence ; GSPEFGTRDRMLVLVLGDLH IPHRCNSLPAKFKKLLVPGK IQHILCTGNLCTKESYDYLK TLAGDVHIVRGDFDENLNYP EQKVVTVGQFKIGLIHGHQV IPWGDMASLALLQRQFDVDI LISGHTHKFEAFEHENKFYI NPGSATGAYNALETNIIPSF VLMDIQASTVVTYVYQLIGD DVKVERIEYKKS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 GLY 2 -8 SER 3 -7 PRO 4 -6 GLU 5 -5 PHE 6 -4 GLY 7 -3 THR 8 -2 ARG 9 -1 ASP 10 0 ARG 11 1 MET 12 2 LEU 13 3 VAL 14 4 LEU 15 5 VAL 16 6 LEU 17 7 GLY 18 8 ASP 19 9 LEU 20 10 HIS 21 11 ILE 22 12 PRO 23 13 HIS 24 14 ARG 25 15 CYS 26 16 ASN 27 17 SER 28 18 LEU 29 19 PRO 30 20 ALA 31 21 LYS 32 22 PHE 33 23 LYS 34 24 LYS 35 25 LEU 36 26 LEU 37 27 VAL 38 28 PRO 39 29 GLY 40 30 LYS 41 31 ILE 42 32 GLN 43 33 HIS 44 34 ILE 45 35 LEU 46 36 CYS 47 37 THR 48 38 GLY 49 39 ASN 50 40 LEU 51 41 CYS 52 42 THR 53 43 LYS 54 44 GLU 55 45 SER 56 46 TYR 57 47 ASP 58 48 TYR 59 49 LEU 60 50 LYS 61 51 THR 62 52 LEU 63 53 ALA 64 54 GLY 65 55 ASP 66 56 VAL 67 57 HIS 68 58 ILE 69 59 VAL 70 60 ARG 71 61 GLY 72 62 ASP 73 63 PHE 74 64 ASP 75 65 GLU 76 66 ASN 77 67 LEU 78 68 ASN 79 69 TYR 80 70 PRO 81 71 GLU 82 72 GLN 83 73 LYS 84 74 VAL 85 75 VAL 86 76 THR 87 77 VAL 88 78 GLY 89 79 GLN 90 80 PHE 91 81 LYS 92 82 ILE 93 83 GLY 94 84 LEU 95 85 ILE 96 86 HIS 97 87 GLY 98 88 HIS 99 89 GLN 100 90 VAL 101 91 ILE 102 92 PRO 103 93 TRP 104 94 GLY 105 95 ASP 106 96 MET 107 97 ALA 108 98 SER 109 99 LEU 110 100 ALA 111 101 LEU 112 102 LEU 113 103 GLN 114 104 ARG 115 105 GLN 116 106 PHE 117 107 ASP 118 108 VAL 119 109 ASP 120 110 ILE 121 111 LEU 122 112 ILE 123 113 SER 124 114 GLY 125 115 HIS 126 116 THR 127 117 HIS 128 118 LYS 129 119 PHE 130 120 GLU 131 121 ALA 132 122 PHE 133 123 GLU 134 124 HIS 135 125 GLU 136 126 ASN 137 127 LYS 138 128 PHE 139 129 TYR 140 130 ILE 141 131 ASN 142 132 PRO 143 133 GLY 144 134 SER 145 135 ALA 146 136 THR 147 137 GLY 148 138 ALA 149 139 TYR 150 140 ASN 151 141 ALA 152 142 LEU 153 143 GLU 154 144 THR 155 145 ASN 156 146 ILE 157 147 ILE 158 148 PRO 159 149 SER 160 150 PHE 161 151 VAL 162 152 LEU 163 153 MET 164 154 ASP 165 155 ILE 166 156 GLN 167 157 ALA 168 158 SER 169 159 THR 170 160 VAL 171 161 VAL 172 162 THR 173 163 TYR 174 164 VAL 175 165 TYR 176 166 GLN 177 167 LEU 178 168 ILE 179 169 GLY 180 170 ASP 181 171 ASP 182 172 VAL 183 173 LYS 184 174 VAL 185 175 GLU 186 176 ARG 187 177 ILE 188 178 GLU 189 179 TYR 190 180 LYS 191 181 LYS 192 182 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 6319.927 _Mol_thiol_state 'all other bound' _Details . _Residue_count 61 _Mol_residue_sequence ; GPLGSTEEDLEDAEDTVSAA DPEFCHPLCQCPKCAPAQKR LAKVPASGLGVNVTSQDGSS W ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 687 GLY 2 688 PRO 3 689 LEU 4 690 GLY 5 691 SER 6 692 THR 7 693 GLU 8 694 GLU 9 695 ASP 10 696 LEU 11 697 GLU 12 698 ASP 13 699 ALA 14 700 GLU 15 701 ASP 16 702 THR 17 703 VAL 18 704 SER 19 705 ALA 20 706 ALA 21 707 ASP 22 708 PRO 23 709 GLU 24 710 PHE 25 711 CYS 26 712 HIS 27 713 PRO 28 714 LEU 29 715 CYS 30 716 GLN 31 717 CYS 32 718 PRO 33 719 LYS 34 720 CYS 35 721 ALA 36 722 PRO 37 723 ALA 38 724 GLN 39 725 LYS 40 726 ARG 41 727 LEU 42 728 ALA 43 729 LYS 44 730 VAL 45 731 PRO 46 732 ALA 47 733 SER 48 734 GLY 49 735 LEU 50 736 GLY 51 737 VAL 52 738 ASN 53 739 VAL 54 740 THR 55 741 SER 56 742 GLN 57 743 ASP 58 744 GLY 59 745 SER 60 746 SER 61 747 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus Vps29 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'ANKRD27, PP12899' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . . . . 'DE3 pLysS' pGEXVPS29 $entity_2 'recombinant technology' . . . . 'DE3 pLysS' pGEXVARPfingernail2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM '[U-98% 13C; U-98% 15N]' $entity_2 0.45 mM 'natural abundance' TRIS 20 mM [U-2H] 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM '[U-98% 13C; U-98% 15N]' $entity_2 0.45 mM 'natural abundance' TRIS 20 mM [U-2H] 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM 'natural abundance' $entity_2 0.45 mM '[U-98% 13C; U-98% 15N]' TRIS 20 mM [U-2H] 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM 'natural abundance' $entity_2 0.45 mM '[U-98% 13C; U-98% 15N]' TRIS 20 mM [U-2H] 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_constant-time_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic constant-time' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_(150ms_mixing_time)_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_and_to_accept_13C-_and_15N-coupled_1H_in_F2_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (150ms mixing time) filtered to reject 13C-1 and 15N-coupled 1H in F1 and to accept 13C- and 15N-coupled 1H in F2' _Sample_label $sample_1 save_ save_3D_13C_NOESY-HSQC_aromatic_(150ms_mixing_time)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aromatic (150ms mixing time)' _Sample_label $sample_1 save_ save_3D_13C_NOESY-HSQC_aliphatic_(150ms_mixing_time)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aliphatic (150ms mixing time)' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_(150ms_mixing_time)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC (150ms mixing time)' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_[13C-13C-1H]_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [13C-13C-1H]' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_[1H-13C-1H]_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [1H-13C-1H]' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_(150ms_mixing_time)_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_and_to_accept_13C-_and_15N-coupled_1H_in_F2_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (150ms mixing time) filtered to reject 13C-1 and 15N-coupled 1H in F1 and to accept 13C- and 15N-coupled 1H in F2' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_constant-time_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic constant-time' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_(70ms_mixing_time)_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_and_to_accept_13C-_and_15N-coupled_1H_in_F2_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY (70ms mixing time) filtered to reject 13C-1 and 15N-coupled 1H in F1 and to accept 13C- and 15N-coupled 1H in F2' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(120ms_mixing_time)_aromatic,_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (120ms mixing time) aromatic, filtered to reject 13C-1 and 15N-coupled 1H in F1' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(50ms_mixing_time)_aromatic,_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (50ms mixing time) aromatic, filtered to reject 13C-1 and 15N-coupled 1H in F1' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(120ms_mixing_time)_aliphatic,_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (120ms mixing time) aliphatic, filtered to reject 13C-1 and 15N-coupled 1H in F1' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(50ms_mixing_time)_aliphatic,_filtered_to_reject_13C-1_and_15N-coupled_1H_in_F1_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (50ms mixing time) aliphatic, filtered to reject 13C-1 and 15N-coupled 1H in F1' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(120ms_mixing_time)_aromatic_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (120ms mixing time) aromatic' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(50ms_mixing_time)_aromatic_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (50ms mixing time) aromatic' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(120ms_mixing_time)_aliphatic_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (120ms mixing time) aliphatic' _Sample_label $sample_2 save_ save_3D_13C_NOESY-HSQC_(50ms_mixing_time)_aliphatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC (50ms mixing time) aliphatic' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_[13C-13C-1H]_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [13C-13C-1H]' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_34 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCA_35 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_36 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_37 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNHA_38 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_[1H-13C-1H]_39 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [1H-13C-1H]' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_[13C-13C-1H]_40 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [13C-13C-1H]' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY-HSQC_(70ms_mixing_time)_41 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC (70ms mixing time)' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY-HSQC_(150ms_mixing_time)_42 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC (150ms mixing time)' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY-HSQC_(50ms_mixing_time)_43 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC (50ms mixing time)' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY-HSQC_(50ms_mixing_time)_44 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC (50ms mixing time)' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_(70ms_mixing_time)_aliphatic_45 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (70ms mixing time) aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_46 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_47 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_[1H-13C-1H]_48 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [1H-13C-1H]' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_[13C-13C-1H]_49 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY [13C-13C-1H]' _Sample_label $sample_4 save_ save_3D_13C_NOESY-HSQC_aliphatic_(50ms_mixing_time)_50 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aliphatic (50ms mixing time)' _Sample_label $sample_4 save_ save_3D_13C_NOESY-HSQC_aliphatic_(70ms_mixing_time)_51 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aliphatic (70ms mixing time)' _Sample_label $sample_4 save_ save_3D_13C_NOESY-HSQC_aliphatic_(120ms_mixing_time)_52 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aliphatic (120ms mixing time)' _Sample_label $sample_4 save_ save_3D_13C_NOESY-HSQC_aromatic_(70ms_mixing_time)_53 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aromatic (70ms mixing time)' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_constant-time_54 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic constant-time' _Sample_label $sample_2 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' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 275 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP C 13 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic constant-time' '3D 13C NOESY-HSQC aromatic (150ms mixing time)' '3D 13C NOESY-HSQC aliphatic (150ms mixing time)' '3D 15N NOESY-HSQC (150ms mixing time)' '3D HCCH-TOCSY [13C-13C-1H]' '3D HCCH-TOCSY [1H-13C-1H]' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D CBCANH' '3D HN(CO)CA' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -7 3 PRO HA H 4.422 0.02 1 2 -7 3 PRO HB2 H 1.817 0.02 2 3 -7 3 PRO HB3 H 2.244 0.02 2 4 -7 3 PRO HG3 H 2.016 0.02 2 5 -7 3 PRO HD2 H 3.741 0.02 2 6 -7 3 PRO HD3 H 3.852 0.02 2 7 -7 3 PRO CA C 63.485 0.1 1 8 -7 3 PRO CB C 32.042 0.1 1 9 -7 3 PRO CG C 27.313 0.1 1 10 -7 3 PRO CD C 50.743 0.1 1 11 -6 4 GLU H H 8.487 0.02 1 12 -6 4 GLU HA H 4.197 0.02 1 13 -6 4 GLU HB2 H 1.842 0.02 2 14 -6 4 GLU HB3 H 1.935 0.02 2 15 -6 4 GLU HG2 H 2.138 0.02 2 16 -6 4 GLU HG3 H 2.233 0.02 2 17 -6 4 GLU CA C 56.827 0.1 1 18 -6 4 GLU CB C 30.227 0.1 1 19 -6 4 GLU CG C 36.289 0.1 1 20 -6 4 GLU N N 121.004 0.1 1 21 -5 5 PHE H H 8.215 0.02 1 22 -5 5 PHE HA H 4.657 0.02 1 23 -5 5 PHE HB2 H 3.043 0.02 2 24 -5 5 PHE HB3 H 3.253 0.02 2 25 -5 5 PHE HD1 H 7.273 0.02 1 26 -5 5 PHE HD2 H 7.273 0.02 1 27 -5 5 PHE HE1 H 7.324 0.02 1 28 -5 5 PHE HE2 H 7.324 0.02 1 29 -5 5 PHE CA C 57.936 0.1 1 30 -5 5 PHE CB C 39.721 0.1 1 31 -5 5 PHE CD1 C 131.897 0.1 1 32 -5 5 PHE CE1 C 131.528 0.1 1 33 -5 5 PHE N N 120.610 0.1 1 34 -4 6 GLY H H 8.444 0.02 1 35 -4 6 GLY HA2 H 4.067 0.02 2 36 -4 6 GLY HA3 H 4.006 0.02 2 37 -4 6 GLY CA C 45.518 0.1 1 38 -4 6 GLY N N 110.337 0.1 1 39 -3 7 THR H H 8.103 0.02 1 40 -3 7 THR HA H 4.405 0.02 1 41 -3 7 THR HB H 4.266 0.02 1 42 -3 7 THR CA C 62.009 0.1 1 43 -3 7 THR CB C 69.982 0.1 1 44 -3 7 THR CG2 C 21.708 0.1 1 45 -3 7 THR N N 113.450 0.1 1 46 -2 8 ARG H H 8.472 0.02 1 47 -2 8 ARG HA H 4.420 0.02 1 48 -2 8 ARG HB2 H 1.837 0.02 2 49 -2 8 ARG HB3 H 1.943 0.02 2 50 -2 8 ARG HD3 H 3.247 0.02 2 51 -2 8 ARG CA C 56.331 0.1 1 52 -2 8 ARG CB C 30.824 0.1 1 53 -2 8 ARG CG C 26.902 0.1 1 54 -2 8 ARG CD C 43.409 0.1 1 55 -2 8 ARG N N 122.555 0.1 1 56 -1 9 ASP H H 8.345 0.02 1 57 -1 9 ASP HA H 4.637 0.02 1 58 -1 9 ASP HB2 H 2.662 0.02 2 59 -1 9 ASP HB3 H 2.781 0.02 2 60 -1 9 ASP CA C 54.627 0.1 1 61 -1 9 ASP CB C 41.308 0.1 1 62 -1 9 ASP N N 120.847 0.1 1 63 0 10 ARG H H 7.947 0.02 1 64 0 10 ARG HA H 5.033 0.02 1 65 0 10 ARG HB3 H 1.746 0.02 2 66 0 10 ARG HD2 H 3.156 0.02 2 67 0 10 ARG HD3 H 3.127 0.02 2 68 0 10 ARG CA C 55.571 0.1 1 69 0 10 ARG CB C 32.405 0.1 1 70 0 10 ARG CG C 26.333 0.1 1 71 0 10 ARG CD C 44.103 0.1 1 72 0 10 ARG N N 121.240 0.1 1 73 1 11 MET H H 9.132 0.02 1 74 1 11 MET HA H 4.951 0.02 1 75 1 11 MET HB2 H 2.043 0.02 2 76 1 11 MET HB3 H 2.175 0.02 2 77 1 11 MET HG2 H 2.668 0.02 2 78 1 11 MET HG3 H 2.592 0.02 2 79 1 11 MET CA C 54.893 0.1 1 80 1 11 MET CB C 34.928 0.1 1 81 1 11 MET CG C 32.404 0.1 1 82 1 11 MET N N 124.799 0.1 1 83 2 12 LEU HA H 5.615 0.02 1 84 2 12 LEU HB2 H 2.140 0.02 2 85 2 12 LEU HB3 H 1.451 0.02 2 86 2 12 LEU HG H 1.815 0.02 1 87 2 12 LEU HD1 H 0.962 0.02 2 88 2 12 LEU HD2 H 0.942 0.02 2 89 2 12 LEU CA C 53.577 0.1 1 90 2 12 LEU CB C 43.838 0.1 1 91 2 12 LEU CG C 27.128 0.1 1 92 2 12 LEU CD1 C 23.864 0.1 2 93 2 12 LEU CD2 C 23.864 0.1 2 94 3 13 VAL H H 9.468 0.02 1 95 3 13 VAL HA H 5.111 0.02 1 96 3 13 VAL HB H 2.158 0.02 1 97 3 13 VAL HG1 H 0.783 0.02 2 98 3 13 VAL HG2 H 0.929 0.02 2 99 3 13 VAL CA C 59.963 0.1 1 100 3 13 VAL CB C 34.641 0.1 1 101 3 13 VAL CG1 C 21.772 0.1 2 102 3 13 VAL CG2 C 21.744 0.1 2 103 3 13 VAL N N 124.362 0.1 1 104 4 14 LEU H H 8.842 0.02 1 105 4 14 LEU HA H 5.022 0.02 1 106 4 14 LEU HB2 H 1.460 0.02 2 107 4 14 LEU HB3 H 1.339 0.02 2 108 4 14 LEU HD1 H 0.769 0.02 2 109 4 14 LEU HD2 H 0.609 0.02 2 110 4 14 LEU CA C 54.621 0.1 1 111 4 14 LEU CB C 44.809 0.1 1 112 4 14 LEU CG C 27.397 0.1 1 113 4 14 LEU CD1 C 24.947 0.1 2 114 4 14 LEU CD2 C 26.136 0.1 2 115 4 14 LEU N N 130.249 0.1 1 116 5 15 VAL H H 9.723 0.02 1 117 5 15 VAL HA H 5.473 0.02 1 118 5 15 VAL HB H 2.133 0.02 1 119 5 15 VAL HG1 H 0.992 0.02 2 120 5 15 VAL HG2 H 0.966 0.02 2 121 5 15 VAL CA C 60.672 0.1 1 122 5 15 VAL CB C 33.310 0.1 1 123 5 15 VAL CG1 C 21.752 0.1 2 124 5 15 VAL CG2 C 22.003 0.1 2 125 5 15 VAL N N 128.731 0.1 1 126 6 16 LEU H H 8.351 0.02 1 127 6 16 LEU HA H 5.631 0.02 1 128 6 16 LEU HB2 H 2.033 0.02 2 129 6 16 LEU HB3 H 1.775 0.02 2 130 6 16 LEU HD1 H 0.790 0.02 2 131 6 16 LEU HD2 H 0.663 0.02 2 132 6 16 LEU CA C 53.632 0.1 1 133 6 16 LEU CB C 44.882 0.1 1 134 6 16 LEU CD1 C 24.487 0.1 2 135 6 16 LEU CD2 C 24.907 0.1 2 136 6 16 LEU N N 123.499 0.1 1 137 7 17 GLY H H 8.189 0.02 1 138 7 17 GLY HA2 H 5.528 0.02 2 139 7 17 GLY HA3 H 3.554 0.02 2 140 7 17 GLY CA C 45.995 0.1 1 141 7 17 GLY N N 103.610 0.1 1 142 8 18 ASP H H 9.485 0.02 1 143 8 18 ASP HA H 4.341 0.02 1 144 8 18 ASP CA C 56.814 0.1 1 145 8 18 ASP CB C 36.287 0.1 1 146 8 18 ASP N N 116.766 0.1 1 147 9 19 LEU H H 7.288 0.02 1 148 9 19 LEU HA H 4.270 0.02 1 149 9 19 LEU HB3 H 1.484 0.02 2 150 9 19 LEU HG H 1.583 0.02 1 151 9 19 LEU HD1 H 0.936 0.02 2 152 9 19 LEU CA C 57.368 0.1 1 153 9 19 LEU CB C 39.935 0.1 1 154 9 19 LEU CG C 29.582 0.1 1 155 9 19 LEU CD1 C 25.273 0.1 2 156 9 19 LEU N N 118.896 0.1 1 157 10 20 HIS H H 8.372 0.02 1 158 10 20 HIS HA H 4.032 0.02 1 159 10 20 HIS HB2 H 3.015 0.02 2 160 10 20 HIS HB3 H 2.780 0.02 2 161 10 20 HIS CA C 57.984 0.1 1 162 10 20 HIS CB C 28.321 0.1 1 163 10 20 HIS N N 110.009 0.1 1 164 11 21 ILE H H 8.081 0.02 1 165 11 21 ILE HA H 5.260 0.02 1 166 11 21 ILE HB H 1.657 0.02 1 167 11 21 ILE HG13 H 1.364 0.02 2 168 11 21 ILE HG2 H 0.700 0.02 1 169 11 21 ILE HD1 H 0.645 0.02 1 170 11 21 ILE CA C 57.883 0.1 1 171 11 21 ILE CB C 40.316 0.1 1 172 11 21 ILE CG1 C 27.711 0.1 1 173 11 21 ILE CG2 C 15.923 0.1 1 174 11 21 ILE CD1 C 13.789 0.1 1 175 11 21 ILE N N 119.932 0.1 1 176 12 22 PRO HA H 5.578 0.02 1 177 12 22 PRO HB3 H 2.274 0.02 2 178 12 22 PRO HG3 H 1.980 0.02 2 179 12 22 PRO CA C 64.189 0.1 1 180 12 22 PRO CB C 33.774 0.1 1 181 12 22 PRO CG C 23.891 0.1 1 182 13 23 HIS H H 7.970 0.02 1 183 13 23 HIS HA H 4.357 0.02 1 184 13 23 HIS HB2 H 3.068 0.02 2 185 13 23 HIS HB3 H 3.200 0.02 2 186 13 23 HIS CA C 59.919 0.1 1 187 13 23 HIS CB C 31.447 0.1 1 188 13 23 HIS N N 123.349 0.1 1 189 14 24 ARG H H 8.593 0.02 1 190 14 24 ARG HA H 4.728 0.02 1 191 14 24 ARG CA C 56.860 0.1 1 192 14 24 ARG CB C 31.324 0.1 1 193 14 24 ARG CD C 43.354 0.1 1 194 14 24 ARG N N 112.598 0.1 1 195 15 25 CYS H H 7.579 0.02 1 196 15 25 CYS HA H 4.722 0.02 1 197 15 25 CYS CB C 30.647 0.1 1 198 15 25 CYS N N 116.176 0.1 1 199 16 26 ASN HA H 4.782 0.02 1 200 16 26 ASN HB3 H 2.805 0.02 2 201 16 26 ASN CA C 54.652 0.1 1 202 16 26 ASN CB C 40.064 0.1 1 203 17 27 SER H H 7.438 0.02 1 204 17 27 SER HA H 4.435 0.02 1 205 17 27 SER HB2 H 3.769 0.02 2 206 17 27 SER HB3 H 3.566 0.02 2 207 17 27 SER CA C 57.195 0.1 1 208 17 27 SER CB C 64.834 0.1 1 209 17 27 SER N N 109.944 0.1 1 210 18 28 LEU H H 8.540 0.02 1 211 18 28 LEU HA H 4.373 0.02 1 212 18 28 LEU HB2 H 1.363 0.02 2 213 18 28 LEU HB3 H 1.460 0.02 2 214 18 28 LEU HD1 H 0.759 0.02 2 215 18 28 LEU HD2 H 0.829 0.02 2 216 18 28 LEU CA C 55.360 0.1 1 217 18 28 LEU CB C 42.436 0.1 1 218 18 28 LEU CD1 C 25.716 0.1 2 219 18 28 LEU CD2 C 25.676 0.1 2 220 18 28 LEU N N 122.924 0.1 1 221 20 30 ALA HA H 3.944 0.02 1 222 20 30 ALA HB H 1.501 0.02 1 223 20 30 ALA CA C 56.303 0.1 1 224 20 30 ALA CB C 18.214 0.1 1 225 21 31 LYS H H 9.144 0.02 1 226 21 31 LYS HA H 4.005 0.02 1 227 21 31 LYS HB3 H 1.741 0.02 2 228 21 31 LYS HG2 H 1.449 0.02 2 229 21 31 LYS HG3 H 1.658 0.02 2 230 21 31 LYS HE3 H 3.079 0.02 1 231 21 31 LYS CA C 59.936 0.1 1 232 21 31 LYS CB C 32.686 0.1 1 233 21 31 LYS CG C 27.193 0.1 1 234 21 31 LYS CD C 29.427 0.1 1 235 21 31 LYS CE C 43.461 0.1 1 236 21 31 LYS N N 114.713 0.1 1 237 22 32 PHE H H 7.199 0.02 1 238 22 32 PHE HA H 4.857 0.02 1 239 22 32 PHE HB3 H 2.994 0.02 2 240 22 32 PHE HD1 H 6.974 0.02 1 241 22 32 PHE HD2 H 6.974 0.02 1 242 22 32 PHE HE1 H 7.123 0.02 1 243 22 32 PHE HE2 H 7.123 0.02 1 244 22 32 PHE HZ H 6.611 0.02 1 245 22 32 PHE CA C 56.245 0.1 1 246 22 32 PHE CB C 36.662 0.1 1 247 22 32 PHE CD2 C 129.764 0.1 1 248 22 32 PHE CE2 C 130.722 0.1 1 249 22 32 PHE CZ C 130.742 0.1 1 250 22 32 PHE N N 113.988 0.1 1 251 23 33 LYS H H 8.101 0.02 1 252 23 33 LYS HA H 3.865 0.02 1 253 23 33 LYS HB2 H 1.756 0.02 2 254 23 33 LYS HB3 H 1.914 0.02 2 255 23 33 LYS HG2 H 1.435 0.02 2 256 23 33 LYS HG3 H 1.296 0.02 2 257 23 33 LYS HD3 H 1.603 0.02 2 258 23 33 LYS CA C 60.427 0.1 1 259 23 33 LYS CB C 31.943 0.1 1 260 23 33 LYS CG C 26.122 0.1 1 261 23 33 LYS CD C 29.293 0.1 1 262 23 33 LYS N N 119.332 0.1 1 263 24 34 LYS H H 7.652 0.02 1 264 24 34 LYS HA H 4.032 0.02 1 265 24 34 LYS HB2 H 1.462 0.02 2 266 24 34 LYS HB3 H 1.867 0.02 2 267 24 34 LYS HG3 H 1.548 0.02 2 268 24 34 LYS HD3 H 1.742 0.02 2 269 24 34 LYS HE3 H 3.029 0.02 1 270 24 34 LYS CA C 58.048 0.1 1 271 24 34 LYS CB C 32.946 0.1 1 272 24 34 LYS CG C 24.794 0.1 1 273 24 34 LYS CD C 29.069 0.1 1 274 24 34 LYS CE C 41.529 0.1 1 275 24 34 LYS N N 114.675 0.1 1 276 25 35 LEU H H 6.937 0.02 1 277 25 35 LEU HA H 4.281 0.02 1 278 25 35 LEU HB2 H 1.982 0.02 2 279 25 35 LEU HB3 H 1.494 0.02 2 280 25 35 LEU HD1 H 1.039 0.02 2 281 25 35 LEU HD2 H 1.041 0.02 2 282 25 35 LEU CA C 55.845 0.1 1 283 25 35 LEU CB C 43.882 0.1 1 284 25 35 LEU CD1 C 22.823 0.1 2 285 25 35 LEU CD2 C 26.599 0.1 2 286 25 35 LEU N N 114.898 0.1 1 287 26 36 LEU H H 7.197 0.02 1 288 26 36 LEU HA H 4.029 0.02 1 289 26 36 LEU HB3 H 1.773 0.02 2 290 26 36 LEU HD1 H 0.169 0.02 2 291 26 36 LEU HD2 H 0.166 0.02 2 292 26 36 LEU CA C 53.724 0.1 1 293 26 36 LEU CB C 40.141 0.1 1 294 26 36 LEU CG C 25.142 0.1 1 295 26 36 LEU CD1 C 24.158 0.1 2 296 26 36 LEU CD2 C 22.960 0.1 2 297 26 36 LEU N N 120.327 0.1 1 298 27 37 VAL H H 6.848 0.02 1 299 27 37 VAL HA H 4.579 0.02 1 300 27 37 VAL HB H 2.079 0.02 1 301 27 37 VAL HG1 H 0.849 0.02 2 302 27 37 VAL HG2 H 0.939 0.02 2 303 27 37 VAL CA C 57.953 0.1 1 304 27 37 VAL CB C 32.852 0.1 1 305 27 37 VAL CG1 C 18.647 0.1 2 306 27 37 VAL CG2 C 21.248 0.1 2 307 27 37 VAL N N 118.641 0.1 1 308 28 38 PRO HA H 4.386 0.02 1 309 28 38 PRO HB2 H 1.855 0.02 2 310 28 38 PRO HB3 H 2.502 0.02 2 311 28 38 PRO HG3 H 2.017 0.02 2 312 28 38 PRO HD2 H 3.740 0.02 2 313 28 38 PRO HD3 H 3.858 0.02 2 314 28 38 PRO CA C 63.520 0.1 1 315 28 38 PRO CB C 32.698 0.1 1 316 28 38 PRO CG C 27.435 0.1 1 317 28 38 PRO CD C 50.975 0.1 1 318 29 39 GLY H H 8.333 0.02 1 319 29 39 GLY HA2 H 4.168 0.02 2 320 29 39 GLY HA3 H 3.773 0.02 2 321 29 39 GLY CA C 46.176 0.1 1 322 29 39 GLY N N 108.624 0.1 1 323 30 40 LYS H H 8.394 0.02 1 324 30 40 LYS HA H 4.494 0.02 1 325 30 40 LYS HB3 H 1.651 0.02 2 326 30 40 LYS HG3 H 1.351 0.02 2 327 30 40 LYS HE2 H 2.956 0.02 1 328 30 40 LYS HE3 H 2.960 0.02 1 329 30 40 LYS CA C 56.695 0.1 1 330 30 40 LYS CB C 35.417 0.1 1 331 30 40 LYS CG C 24.966 0.1 1 332 30 40 LYS CE C 41.850 0.1 1 333 30 40 LYS N N 119.629 0.1 1 334 31 41 ILE H H 8.608 0.02 1 335 31 41 ILE HA H 3.874 0.02 1 336 31 41 ILE HB H 1.977 0.02 1 337 31 41 ILE HG12 H 1.253 0.02 2 338 31 41 ILE HG13 H 1.701 0.02 2 339 31 41 ILE HG2 H 0.862 0.02 1 340 31 41 ILE HD1 H 0.795 0.02 1 341 31 41 ILE CA C 61.120 0.1 1 342 31 41 ILE CB C 39.453 0.1 1 343 31 41 ILE CG1 C 26.890 0.1 1 344 31 41 ILE CG2 C 20.351 0.1 1 345 31 41 ILE CD1 C 14.063 0.1 1 346 31 41 ILE N N 119.923 0.1 1 347 32 42 GLN H H 8.187 0.02 1 348 32 42 GLN HA H 4.385 0.02 1 349 32 42 GLN HB2 H 1.734 0.02 2 350 32 42 GLN HB3 H 2.286 0.02 2 351 32 42 GLN HG2 H 2.283 0.02 2 352 32 42 GLN HG3 H 2.544 0.02 2 353 32 42 GLN HE21 H 6.455 0.02 1 354 32 42 GLN HE22 H 7.572 0.02 1 355 32 42 GLN CA C 59.114 0.1 1 356 32 42 GLN CB C 31.270 0.1 1 357 32 42 GLN CG C 36.447 0.1 1 358 32 42 GLN N N 123.588 0.1 1 359 32 42 GLN NE2 N 113.403 0.1 1 360 33 43 HIS H H 7.568 0.02 1 361 33 43 HIS HA H 5.480 0.02 1 362 33 43 HIS HB3 H 2.932 0.02 2 363 33 43 HIS CA C 53.956 0.1 1 364 33 43 HIS N N 114.572 0.1 1 365 34 44 ILE H H 8.887 0.02 1 366 34 44 ILE HA H 5.081 0.02 1 367 34 44 ILE HB H 1.639 0.02 1 368 34 44 ILE HG12 H 1.096 0.02 2 369 34 44 ILE HG13 H 0.496 0.02 2 370 34 44 ILE HG2 H 0.736 0.02 1 371 34 44 ILE HD1 H 0.763 0.02 1 372 34 44 ILE CA C 60.438 0.1 1 373 34 44 ILE CB C 40.934 0.1 1 374 34 44 ILE CG1 C 27.588 0.1 1 375 34 44 ILE CG2 C 16.951 0.1 1 376 34 44 ILE CD1 C 15.788 0.1 1 377 34 44 ILE N N 121.316 0.1 1 378 35 45 LEU H H 9.463 0.02 1 379 35 45 LEU HA H 4.928 0.02 1 380 35 45 LEU HB2 H 1.837 0.02 2 381 35 45 LEU HB3 H 1.343 0.02 2 382 35 45 LEU HD1 H 0.714 0.02 2 383 35 45 LEU HD2 H 0.702 0.02 2 384 35 45 LEU CA C 53.751 0.1 1 385 35 45 LEU CB C 42.455 0.1 1 386 35 45 LEU CG C 27.714 0.1 1 387 35 45 LEU CD1 C 26.502 0.1 2 388 35 45 LEU CD2 C 24.852 0.1 2 389 35 45 LEU N N 128.756 0.1 1 390 36 46 CYS H H 9.128 0.02 1 391 36 46 CYS HA H 6.179 0.02 1 392 36 46 CYS HB2 H 2.487 0.02 2 393 36 46 CYS HB3 H 2.779 0.02 2 394 36 46 CYS CA C 54.816 0.1 1 395 36 46 CYS CB C 29.024 0.1 1 396 36 46 CYS N N 122.851 0.1 1 397 37 47 THR H H 8.552 0.02 1 398 37 47 THR HB H 4.103 0.02 1 399 37 47 THR HG2 H 1.313 0.02 1 400 37 47 THR CA C 63.297 0.1 1 401 37 47 THR CB C 69.206 0.1 1 402 37 47 THR CG2 C 21.731 0.1 1 403 37 47 THR N N 117.215 0.1 1 404 38 48 GLY H H 7.588 0.02 1 405 38 48 GLY HA2 H 3.535 0.02 2 406 38 48 GLY CA C 43.651 0.1 1 407 38 48 GLY N N 104.266 0.1 1 408 39 49 ASN H H 10.733 0.02 1 409 39 49 ASN HA H 4.331 0.02 1 410 39 49 ASN HB3 H 3.125 0.02 2 411 39 49 ASN CA C 53.006 0.1 1 412 39 49 ASN CB C 34.773 0.1 1 413 39 49 ASN N N 117.764 0.1 1 414 40 50 LEU H H 10.224 0.02 1 415 40 50 LEU HA H 4.141 0.02 1 416 40 50 LEU HG H 1.775 0.02 1 417 40 50 LEU HD1 H 1.033 0.02 2 418 40 50 LEU HD2 H 0.877 0.02 2 419 40 50 LEU CA C 59.412 0.1 1 420 40 50 LEU CB C 41.330 0.1 1 421 40 50 LEU CG C 28.268 0.1 1 422 40 50 LEU CD1 C 26.767 0.1 2 423 40 50 LEU CD2 C 24.239 0.1 2 424 40 50 LEU N N 124.900 0.1 1 425 41 51 CYS H H 8.119 0.02 1 426 41 51 CYS HA H 5.061 0.02 1 427 41 51 CYS HB2 H 2.573 0.02 2 428 41 51 CYS HB3 H 3.769 0.02 2 429 41 51 CYS CA C 60.183 0.1 1 430 41 51 CYS CB C 31.596 0.1 1 431 41 51 CYS N N 116.297 0.1 1 432 42 52 THR H H 8.548 0.02 1 433 42 52 THR HA H 5.166 0.02 1 434 42 52 THR HG2 H 1.253 0.02 1 435 42 52 THR CA C 59.644 0.1 1 436 42 52 THR CB C 72.832 0.1 1 437 42 52 THR CG2 C 21.687 0.1 1 438 42 52 THR N N 112.079 0.1 1 439 43 53 LYS H H 8.760 0.02 1 440 43 53 LYS HA H 4.142 0.02 1 441 43 53 LYS HB2 H 1.882 0.02 2 442 43 53 LYS HB3 H 2.026 0.02 2 443 43 53 LYS HG3 H 1.679 0.02 2 444 43 53 LYS HD3 H 1.791 0.02 2 445 43 53 LYS HE2 H 3.028 0.02 1 446 43 53 LYS HE3 H 3.083 0.02 1 447 43 53 LYS CA C 58.974 0.1 1 448 43 53 LYS CB C 32.774 0.1 1 449 43 53 LYS CG C 24.687 0.1 1 450 43 53 LYS CD C 29.309 0.1 1 451 43 53 LYS CE C 42.175 0.1 1 452 43 53 LYS N N 120.618 0.1 1 453 44 54 GLU H H 8.403 0.02 1 454 44 54 GLU HA H 4.205 0.02 1 455 44 54 GLU HB2 H 1.939 0.02 2 456 44 54 GLU HB3 H 2.032 0.02 2 457 44 54 GLU HG3 H 2.334 0.02 2 458 44 54 GLU CA C 60.458 0.1 1 459 44 54 GLU CB C 29.594 0.1 1 460 44 54 GLU CG C 36.939 0.1 1 461 44 54 GLU N N 118.377 0.1 1 462 45 55 SER H H 7.478 0.02 1 463 45 55 SER HA H 4.562 0.02 1 464 45 55 SER HB2 H 4.055 0.02 2 465 45 55 SER HB3 H 3.680 0.02 2 466 45 55 SER CA C 62.310 0.1 1 467 45 55 SER CB C 63.514 0.1 1 468 45 55 SER N N 113.841 0.1 1 469 46 56 TYR H H 7.340 0.02 1 470 46 56 TYR HA H 3.965 0.02 1 471 46 56 TYR HB2 H 3.057 0.02 2 472 46 56 TYR HB3 H 3.407 0.02 2 473 46 56 TYR HD1 H 7.102 0.02 1 474 46 56 TYR HD2 H 7.102 0.02 1 475 46 56 TYR HE1 H 6.737 0.02 1 476 46 56 TYR HE2 H 6.737 0.02 1 477 46 56 TYR CA C 62.128 0.1 1 478 46 56 TYR CB C 37.699 0.1 1 479 46 56 TYR CD1 C 133.406 0.1 1 480 46 56 TYR CE1 C 117.690 0.1 1 481 46 56 TYR N N 124.844 0.1 1 482 47 57 ASP H H 8.715 0.02 1 483 47 57 ASP HA H 4.113 0.02 1 484 47 57 ASP HB2 H 2.612 0.02 2 485 47 57 ASP HB3 H 2.765 0.02 2 486 47 57 ASP CA C 57.390 0.1 1 487 47 57 ASP CB C 39.530 0.1 1 488 47 57 ASP N N 118.533 0.1 1 489 48 58 TYR H H 7.378 0.02 1 490 48 58 TYR HA H 4.419 0.02 1 491 48 58 TYR HB2 H 3.322 0.02 2 492 48 58 TYR HB3 H 3.058 0.02 2 493 48 58 TYR HD1 H 6.931 0.02 1 494 48 58 TYR HD2 H 6.931 0.02 1 495 48 58 TYR HE1 H 6.490 0.02 1 496 48 58 TYR HE2 H 6.490 0.02 1 497 48 58 TYR CA C 60.598 0.1 1 498 48 58 TYR CB C 37.644 0.1 1 499 48 58 TYR CD2 C 132.728 0.1 1 500 48 58 TYR CE2 C 117.625 0.1 1 501 48 58 TYR N N 118.964 0.1 1 502 49 59 LEU H H 7.908 0.02 1 503 49 59 LEU HA H 3.407 0.02 1 504 49 59 LEU HB2 H 1.095 0.02 2 505 49 59 LEU HB3 H 1.950 0.02 2 506 49 59 LEU HG H 2.258 0.02 1 507 49 59 LEU HD1 H 0.805 0.02 2 508 49 59 LEU HD2 H 0.757 0.02 2 509 49 59 LEU CA C 58.407 0.1 1 510 49 59 LEU CB C 40.517 0.1 1 511 49 59 LEU CG C 26.265 0.1 1 512 49 59 LEU CD1 C 25.657 0.1 2 513 49 59 LEU CD2 C 22.213 0.1 2 514 49 59 LEU N N 121.680 0.1 1 515 50 60 LYS H H 7.704 0.02 1 516 50 60 LYS HA H 4.144 0.02 1 517 50 60 LYS HB2 H 1.637 0.02 2 518 50 60 LYS HB3 H 1.707 0.02 2 519 50 60 LYS HG2 H 1.206 0.02 2 520 50 60 LYS HG3 H 1.074 0.02 2 521 50 60 LYS HD3 H 1.574 0.02 2 522 50 60 LYS HE3 H 2.911 0.02 1 523 50 60 LYS CA C 57.093 0.1 1 524 50 60 LYS CB C 31.046 0.1 1 525 50 60 LYS CG C 24.481 0.1 1 526 50 60 LYS CD C 28.436 0.1 1 527 50 60 LYS CE C 41.798 0.1 1 528 50 60 LYS N N 114.896 0.1 1 529 51 61 THR H H 7.487 0.02 1 530 51 61 THR HA H 4.165 0.02 1 531 51 61 THR HB H 4.150 0.02 1 532 51 61 THR HG2 H 1.370 0.02 1 533 51 61 THR CA C 63.690 0.1 1 534 51 61 THR CB C 69.843 0.1 1 535 51 61 THR CG2 C 21.547 0.1 1 536 51 61 THR N N 109.206 0.1 1 537 52 62 LEU H H 7.317 0.02 1 538 52 62 LEU HA H 3.950 0.02 1 539 52 62 LEU HB3 H 1.897 0.02 2 540 52 62 LEU HD1 H 0.350 0.02 2 541 52 62 LEU HD2 H 0.269 0.02 2 542 52 62 LEU CA C 55.974 0.1 1 543 52 62 LEU CB C 43.451 0.1 1 544 52 62 LEU CD1 C 25.485 0.1 2 545 52 62 LEU CD2 C 21.513 0.1 2 546 52 62 LEU N N 120.181 0.1 1 547 53 63 ALA H H 7.289 0.02 1 548 53 63 ALA HA H 4.438 0.02 1 549 53 63 ALA HB H 0.941 0.02 1 550 53 63 ALA CA C 51.366 0.1 1 551 53 63 ALA CB C 22.575 0.1 1 552 53 63 ALA N N 117.648 0.1 1 553 54 64 GLY H H 8.111 0.02 1 554 54 64 GLY HA2 H 4.053 0.02 2 555 54 64 GLY HA3 H 3.724 0.02 2 556 54 64 GLY CA C 46.030 0.1 1 557 54 64 GLY N N 103.096 0.1 1 558 55 65 ASP H H 6.961 0.02 1 559 55 65 ASP HA H 4.909 0.02 1 560 55 65 ASP HB3 H 2.595 0.02 2 561 55 65 ASP CA C 54.099 0.1 1 562 55 65 ASP CB C 42.163 0.1 1 563 55 65 ASP N N 119.370 0.1 1 564 56 66 VAL H H 8.067 0.02 1 565 56 66 VAL HA H 4.400 0.02 1 566 56 66 VAL HB H 1.788 0.02 1 567 56 66 VAL HG1 H 0.620 0.02 2 568 56 66 VAL HG2 H 0.592 0.02 2 569 56 66 VAL CA C 61.781 0.1 1 570 56 66 VAL CB C 34.110 0.1 1 571 56 66 VAL CG1 C 21.468 0.1 2 572 56 66 VAL CG2 C 21.693 0.1 2 573 56 66 VAL N N 124.687 0.1 1 574 57 67 HIS H H 9.124 0.02 1 575 57 67 HIS HA H 4.544 0.02 1 576 57 67 HIS HB3 H 3.153 0.02 2 577 57 67 HIS CA C 55.731 0.1 1 578 57 67 HIS CB C 33.389 0.1 1 579 57 67 HIS N N 128.817 0.1 1 580 58 68 ILE H H 8.083 0.02 1 581 58 68 ILE HA H 4.925 0.02 1 582 58 68 ILE HB H 0.915 0.02 1 583 58 68 ILE HG12 H 1.168 0.02 2 584 58 68 ILE HG13 H 0.767 0.02 2 585 58 68 ILE HG2 H 0.238 0.02 1 586 58 68 ILE HD1 H 0.677 0.02 1 587 58 68 ILE CA C 59.532 0.1 1 588 58 68 ILE CB C 41.372 0.1 1 589 58 68 ILE CG1 C 28.137 0.1 1 590 58 68 ILE CG2 C 17.188 0.1 1 591 58 68 ILE CD1 C 15.334 0.1 1 592 58 68 ILE N N 122.981 0.1 1 593 59 69 VAL H H 6.898 0.02 1 594 59 69 VAL HA H 5.041 0.02 1 595 59 69 VAL HB H 1.444 0.02 1 596 59 69 VAL HG1 H 0.682 0.02 2 597 59 69 VAL HG2 H 0.649 0.02 2 598 59 69 VAL CA C 58.358 0.1 1 599 59 69 VAL CB C 34.223 0.1 1 600 59 69 VAL CG1 C 17.727 0.1 2 601 59 69 VAL CG2 C 22.321 0.1 2 602 59 69 VAL N N 116.150 0.1 1 603 60 70 ARG H H 7.827 0.02 1 604 60 70 ARG HA H 4.183 0.02 1 605 60 70 ARG HB2 H 1.756 0.02 2 606 60 70 ARG HB3 H 1.721 0.02 2 607 60 70 ARG HD2 H 3.217 0.02 2 608 60 70 ARG HD3 H 3.135 0.02 2 609 60 70 ARG CA C 57.850 0.1 1 610 60 70 ARG CB C 32.119 0.1 1 611 60 70 ARG CG C 27.232 0.1 1 612 60 70 ARG CD C 43.427 0.1 1 613 60 70 ARG N N 115.968 0.1 1 614 61 71 GLY H H 10.684 0.02 1 615 61 71 GLY CA C 43.357 0.1 1 616 61 71 GLY N N 118.298 0.1 1 617 62 72 ASP H H 9.095 0.02 1 618 62 72 ASP HA H 3.833 0.02 1 619 62 72 ASP HB2 H 2.132 0.02 2 620 62 72 ASP HB3 H 2.074 0.02 2 621 62 72 ASP CA C 55.039 0.1 1 622 62 72 ASP CB C 36.498 0.1 1 623 62 72 ASP N N 115.759 0.1 1 624 63 73 PHE H H 9.517 0.02 1 625 63 73 PHE HA H 4.560 0.02 1 626 63 73 PHE HB2 H 2.336 0.02 2 627 63 73 PHE HB3 H 3.507 0.02 2 628 63 73 PHE CA C 58.444 0.1 1 629 63 73 PHE CB C 41.476 0.1 1 630 63 73 PHE N N 117.496 0.1 1 631 64 74 ASP H H 6.818 0.02 1 632 64 74 ASP HA H 4.849 0.02 1 633 64 74 ASP CA C 57.664 0.1 1 634 64 74 ASP CB C 42.491 0.1 1 635 64 74 ASP N N 120.545 0.1 1 636 65 75 GLU H H 8.360 0.02 1 637 65 75 GLU HA H 4.221 0.02 1 638 65 75 GLU HB2 H 2.084 0.02 2 639 65 75 GLU HB3 H 2.148 0.02 2 640 65 75 GLU HG3 H 2.432 0.02 2 641 65 75 GLU CA C 57.108 0.1 1 642 65 75 GLU CB C 30.114 0.1 1 643 65 75 GLU CG C 36.550 0.1 1 644 65 75 GLU N N 120.504 0.1 1 645 66 76 ASN H H 8.014 0.02 1 646 66 76 ASN HA H 4.478 0.02 1 647 66 76 ASN HB2 H 2.596 0.02 2 648 66 76 ASN HB3 H 2.497 0.02 2 649 66 76 ASN HD21 H 6.713 0.02 2 650 66 76 ASN HD22 H 6.923 0.02 2 651 66 76 ASN CA C 53.078 0.1 1 652 66 76 ASN CB C 37.658 0.1 1 653 66 76 ASN N N 117.519 0.1 1 654 66 76 ASN ND2 N 111.497 0.1 1 655 67 77 LEU H H 7.942 0.02 1 656 67 77 LEU HA H 4.151 0.02 1 657 67 77 LEU HB2 H 1.383 0.02 2 658 67 77 LEU HB3 H 1.478 0.02 2 659 67 77 LEU HG H 1.577 0.02 1 660 67 77 LEU HD1 H 0.869 0.02 2 661 67 77 LEU HD2 H 0.765 0.02 2 662 67 77 LEU CA C 54.717 0.1 1 663 67 77 LEU CB C 41.287 0.1 1 664 67 77 LEU CG C 27.159 0.1 1 665 67 77 LEU CD1 C 25.220 0.1 2 666 67 77 LEU CD2 C 22.601 0.1 2 667 67 77 LEU N N 122.006 0.1 1 668 68 78 ASN H H 8.270 0.02 1 669 68 78 ASN HA H 4.590 0.02 1 670 68 78 ASN HB2 H 2.602 0.02 2 671 68 78 ASN HB3 H 2.752 0.02 2 672 68 78 ASN HD21 H 6.868 0.02 2 673 68 78 ASN HD22 H 7.457 0.02 2 674 68 78 ASN CA C 53.477 0.1 1 675 68 78 ASN CB C 38.318 0.1 1 676 68 78 ASN N N 115.941 0.1 1 677 68 78 ASN ND2 N 113.372 0.1 1 678 69 79 TYR H H 7.005 0.02 1 679 69 79 TYR HA H 4.953 0.02 1 680 69 79 TYR HB2 H 2.376 0.02 2 681 69 79 TYR HB3 H 3.084 0.02 2 682 69 79 TYR HD1 H 6.915 0.02 1 683 69 79 TYR HD2 H 6.915 0.02 1 684 69 79 TYR HE1 H 6.605 0.02 1 685 69 79 TYR HE2 H 6.605 0.02 1 686 69 79 TYR CA C 54.707 0.1 1 687 69 79 TYR CB C 36.532 0.1 1 688 69 79 TYR CD2 C 132.039 0.1 1 689 69 79 TYR CE2 C 118.402 0.1 1 690 69 79 TYR N N 120.469 0.1 1 691 70 80 PRO HA H 4.698 0.02 1 692 70 80 PRO HB2 H 2.284 0.02 2 693 70 80 PRO HB3 H 2.501 0.02 2 694 70 80 PRO HG2 H 2.151 0.02 2 695 70 80 PRO HG3 H 2.235 0.02 2 696 70 80 PRO CA C 62.384 0.1 1 697 70 80 PRO CB C 32.114 0.1 1 698 70 80 PRO CG C 27.409 0.1 1 699 70 80 PRO CD C 49.879 0.1 1 700 71 81 GLU H H 9.054 0.02 1 701 71 81 GLU HA H 4.072 0.02 1 702 71 81 GLU HB3 H 2.145 0.02 2 703 71 81 GLU HG2 H 2.391 0.02 2 704 71 81 GLU HG3 H 2.498 0.02 2 705 71 81 GLU CA C 59.572 0.1 1 706 71 81 GLU CB C 30.649 0.1 1 707 71 81 GLU CG C 37.322 0.1 1 708 71 81 GLU N N 119.723 0.1 1 709 72 82 GLN H H 7.563 0.02 1 710 72 82 GLN HA H 5.334 0.02 1 711 72 82 GLN HB2 H 2.074 0.02 2 712 72 82 GLN HB3 H 2.132 0.02 2 713 72 82 GLN HG2 H 2.262 0.02 2 714 72 82 GLN HG3 H 2.291 0.02 2 715 72 82 GLN CA C 53.684 0.1 1 716 72 82 GLN CB C 31.164 0.1 1 717 72 82 GLN CG C 31.975 0.1 1 718 72 82 GLN N N 109.806 0.1 1 719 73 83 LYS H H 8.470 0.02 1 720 73 83 LYS HA H 4.476 0.02 1 721 73 83 LYS HB3 H 1.523 0.02 2 722 73 83 LYS HG3 H 1.353 0.02 2 723 73 83 LYS HE3 H 3.240 0.02 1 724 73 83 LYS CA C 56.054 0.1 1 725 73 83 LYS CB C 37.735 0.1 1 726 73 83 LYS CG C 25.427 0.1 1 727 73 83 LYS CD C 29.565 0.1 1 728 73 83 LYS CE C 43.414 0.1 1 729 73 83 LYS N N 119.199 0.1 1 730 74 84 VAL H H 8.113 0.02 1 731 74 84 VAL HA H 4.877 0.02 1 732 74 84 VAL HB H 1.789 0.02 1 733 74 84 VAL HG1 H 0.677 0.02 2 734 74 84 VAL HG2 H 0.704 0.02 2 735 74 84 VAL CA C 61.287 0.1 1 736 74 84 VAL CB C 33.521 0.1 1 737 74 84 VAL CG1 C 21.294 0.1 2 738 74 84 VAL CG2 C 21.161 0.1 2 739 74 84 VAL N N 122.153 0.1 1 740 75 85 VAL H H 9.380 0.02 1 741 75 85 VAL HA H 4.309 0.02 1 742 75 85 VAL HB H 1.563 0.02 1 743 75 85 VAL HG1 H 0.253 0.02 2 744 75 85 VAL HG2 H 0.295 0.02 2 745 75 85 VAL CA C 59.896 0.1 1 746 75 85 VAL CB C 34.958 0.1 1 747 75 85 VAL CG1 C 19.833 0.1 2 748 75 85 VAL CG2 C 19.320 0.1 2 749 75 85 VAL N N 126.308 0.1 1 750 76 86 THR H H 8.469 0.02 1 751 76 86 THR HA H 5.123 0.02 1 752 76 86 THR HB H 3.944 0.02 1 753 76 86 THR HG2 H 1.048 0.02 1 754 76 86 THR CA C 61.757 0.1 1 755 76 86 THR CB C 69.573 0.1 1 756 76 86 THR CG2 C 21.190 0.1 1 757 76 86 THR N N 121.750 0.1 1 758 77 87 VAL H H 8.768 0.02 1 759 77 87 VAL HA H 3.964 0.02 1 760 77 87 VAL HB H 1.751 0.02 1 761 77 87 VAL HG1 H 0.670 0.02 2 762 77 87 VAL HG2 H 0.320 0.02 2 763 77 87 VAL CA C 61.321 0.1 1 764 77 87 VAL CB C 33.435 0.1 1 765 77 87 VAL CG1 C 22.000 0.1 2 766 77 87 VAL CG2 C 19.613 0.1 2 767 77 87 VAL N N 127.764 0.1 1 768 78 88 GLY H H 8.860 0.02 1 769 78 88 GLY HA2 H 3.648 0.02 2 770 78 88 GLY HA3 H 4.041 0.02 2 771 78 88 GLY CA C 46.601 0.1 1 772 78 88 GLY N N 115.229 0.1 1 773 79 89 GLN H H 9.274 0.02 1 774 79 89 GLN HA H 4.114 0.02 1 775 79 89 GLN HB2 H 1.954 0.02 2 776 79 89 GLN HB3 H 1.440 0.02 2 777 79 89 GLN HG2 H 2.177 0.02 2 778 79 89 GLN HG3 H 2.096 0.02 2 779 79 89 GLN CA C 56.062 0.1 1 780 79 89 GLN CB C 28.639 0.1 1 781 79 89 GLN CG C 34.117 0.1 1 782 79 89 GLN N N 124.924 0.1 1 783 80 90 PHE H H 8.398 0.02 1 784 80 90 PHE HA H 4.570 0.02 1 785 80 90 PHE HB2 H 2.632 0.02 2 786 80 90 PHE HB3 H 3.193 0.02 2 787 80 90 PHE HD1 H 7.204 0.02 1 788 80 90 PHE HD2 H 7.204 0.02 1 789 80 90 PHE HE1 H 7.351 0.02 1 790 80 90 PHE HE2 H 7.351 0.02 1 791 80 90 PHE CA C 58.843 0.1 1 792 80 90 PHE CB C 41.577 0.1 1 793 80 90 PHE CD2 C 131.254 0.1 1 794 80 90 PHE CE2 C 131.793 0.1 1 795 80 90 PHE N N 118.373 0.1 1 796 81 91 LYS H H 9.451 0.02 1 797 81 91 LYS HA H 4.769 0.02 1 798 81 91 LYS HB2 H 1.603 0.02 2 799 81 91 LYS HB3 H 1.867 0.02 2 800 81 91 LYS HG2 H 1.378 0.02 2 801 81 91 LYS HG3 H 1.293 0.02 2 802 81 91 LYS HE2 H 2.911 0.02 1 803 81 91 LYS HE3 H 2.972 0.02 1 804 81 91 LYS CA C 56.043 0.1 1 805 81 91 LYS CB C 34.326 0.1 1 806 81 91 LYS CG C 24.955 0.1 1 807 81 91 LYS CD C 29.437 0.1 1 808 81 91 LYS CE C 41.988 0.1 1 809 81 91 LYS N N 123.498 0.1 1 810 82 92 ILE H H 9.424 0.02 1 811 82 92 ILE HA H 5.078 0.02 1 812 82 92 ILE HB H 1.651 0.02 1 813 82 92 ILE HG2 H 0.668 0.02 1 814 82 92 ILE HD1 H 0.596 0.02 1 815 82 92 ILE CA C 60.379 0.1 1 816 82 92 ILE CB C 40.274 0.1 1 817 82 92 ILE CG1 C 27.427 0.1 1 818 82 92 ILE CG2 C 17.901 0.1 1 819 82 92 ILE CD1 C 13.574 0.1 1 820 82 92 ILE N N 126.770 0.1 1 821 83 93 GLY H H 9.599 0.02 1 822 83 93 GLY HA2 H 5.053 0.02 2 823 83 93 GLY HA3 H 3.143 0.02 2 824 83 93 GLY CA C 44.411 0.1 1 825 83 93 GLY N N 113.610 0.1 1 826 84 94 LEU H H 8.663 0.02 1 827 84 94 LEU HA H 5.350 0.02 1 828 84 94 LEU HB2 H 1.038 0.02 2 829 84 94 LEU HB3 H 1.605 0.02 2 830 84 94 LEU HG H 1.433 0.02 1 831 84 94 LEU HD1 H 0.613 0.02 2 832 84 94 LEU HD2 H 0.643 0.02 2 833 84 94 LEU CA C 54.175 0.1 1 834 84 94 LEU CB C 47.322 0.1 1 835 84 94 LEU CG C 26.844 0.1 1 836 84 94 LEU CD1 C 24.172 0.1 2 837 84 94 LEU CD2 C 25.715 0.1 2 838 84 94 LEU N N 124.964 0.1 1 839 85 95 ILE H H 8.392 0.02 1 840 85 95 ILE HA H 4.688 0.02 1 841 85 95 ILE HB H 1.977 0.02 1 842 85 95 ILE HG2 H 0.886 0.02 1 843 85 95 ILE HD1 H 0.825 0.02 1 844 85 95 ILE CA C 61.441 0.1 1 845 85 95 ILE CB C 41.990 0.1 1 846 85 95 ILE CG1 C 28.547 0.1 1 847 85 95 ILE CG2 C 14.670 0.1 1 848 85 95 ILE CD1 C 14.658 0.1 1 849 85 95 ILE N N 121.700 0.1 1 850 86 96 HIS H H 9.618 0.02 1 851 86 96 HIS HA H 4.830 0.02 1 852 86 96 HIS CA C 62.233 0.1 1 853 86 96 HIS N N 124.078 0.1 1 854 87 97 GLY H H 7.999 0.02 1 855 87 97 GLY HA2 H 3.340 0.02 2 856 87 97 GLY HA3 H 4.552 0.02 2 857 87 97 GLY CA C 45.194 0.1 1 858 87 97 GLY N N 100.660 0.1 1 859 88 98 HIS HA H 3.567 0.02 1 860 88 98 HIS HB2 H 2.961 0.02 2 861 88 98 HIS HB3 H 3.013 0.02 2 862 88 98 HIS CA C 58.492 0.1 1 863 88 98 HIS CB C 28.358 0.1 1 864 89 99 GLN H H 9.114 0.02 1 865 89 99 GLN HA H 4.229 0.02 1 866 89 99 GLN CA C 56.671 0.1 1 867 89 99 GLN N N 120.139 0.1 1 868 90 100 VAL H H 7.084 0.02 1 869 90 100 VAL HA H 3.886 0.02 1 870 90 100 VAL HB H 2.361 0.02 1 871 90 100 VAL HG1 H 0.955 0.02 2 872 90 100 VAL HG2 H 0.821 0.02 2 873 90 100 VAL CA C 62.526 0.1 1 874 90 100 VAL CB C 31.887 0.1 1 875 90 100 VAL CG1 C 21.129 0.1 2 876 90 100 VAL CG2 C 21.067 0.1 2 877 90 100 VAL N N 123.774 0.1 1 878 91 101 ILE H H 7.912 0.02 1 879 91 101 ILE HA H 4.363 0.02 1 880 91 101 ILE HB H 1.699 0.02 1 881 91 101 ILE HG12 H 1.112 0.02 2 882 91 101 ILE HG13 H 1.382 0.02 2 883 91 101 ILE HG2 H 0.742 0.02 1 884 91 101 ILE HD1 H 0.796 0.02 1 885 91 101 ILE CA C 56.593 0.1 1 886 91 101 ILE CB C 41.281 0.1 1 887 91 101 ILE CG1 C 26.767 0.1 1 888 91 101 ILE CG2 C 16.622 0.1 1 889 91 101 ILE CD1 C 12.219 0.1 1 890 91 101 ILE N N 124.100 0.1 1 891 92 102 PRO HA H 4.582 0.02 1 892 92 102 PRO HB2 H 1.982 0.02 2 893 92 102 PRO HB3 H 2.327 0.02 2 894 92 102 PRO HG3 H 1.856 0.02 2 895 92 102 PRO HD2 H 3.527 0.02 2 896 92 102 PRO HD3 H 3.408 0.02 2 897 92 102 PRO CA C 62.894 0.1 1 898 92 102 PRO CB C 34.098 0.1 1 899 92 102 PRO CG C 25.587 0.1 1 900 92 102 PRO CD C 49.890 0.1 1 901 93 103 TRP H H 7.919 0.02 1 902 93 103 TRP HD1 H 7.908 0.02 1 903 93 103 TRP HE1 H 10.291 0.02 1 904 93 103 TRP HE3 H 7.662 0.02 1 905 93 103 TRP HZ2 H 7.688 0.02 1 906 93 103 TRP HZ3 H 7.152 0.02 1 907 93 103 TRP HH2 H 7.296 0.02 1 908 93 103 TRP CA C 57.309 0.1 1 909 93 103 TRP CD1 C 128.162 0.1 1 910 93 103 TRP CE3 C 121.069 0.1 1 911 93 103 TRP CZ2 C 114.598 0.1 1 912 93 103 TRP CZ3 C 122.266 0.1 1 913 93 103 TRP CH2 C 124.772 0.1 1 914 93 103 TRP N N 119.983 0.1 1 915 93 103 TRP NE1 N 129.803 0.1 1 916 94 104 GLY HA2 H 3.975 0.02 2 917 94 104 GLY HA3 H 3.543 0.02 2 918 94 104 GLY CA C 45.637 0.1 1 919 95 105 ASP H H 7.509 0.02 1 920 95 105 ASP HA H 4.284 0.02 1 921 95 105 ASP HB2 H 2.538 0.02 2 922 95 105 ASP HB3 H 2.732 0.02 2 923 95 105 ASP CA C 55.109 0.1 1 924 95 105 ASP CB C 43.806 0.1 1 925 95 105 ASP N N 119.753 0.1 1 926 96 106 MET H H 8.635 0.02 1 927 96 106 MET HA H 3.872 0.02 1 928 96 106 MET HB3 H 1.772 0.02 2 929 96 106 MET CA C 58.946 0.1 1 930 96 106 MET N N 127.918 0.1 1 931 97 107 ALA H H 8.296 0.02 1 932 97 107 ALA HA H 4.040 0.02 1 933 97 107 ALA HB H 1.440 0.02 1 934 97 107 ALA CA C 55.246 0.1 1 935 97 107 ALA CB C 17.616 0.1 1 936 97 107 ALA N N 120.877 0.1 1 937 98 108 SER H H 8.005 0.02 1 938 98 108 SER CA C 62.156 0.1 1 939 98 108 SER N N 115.633 0.1 1 940 99 109 LEU H H 8.259 0.02 1 941 99 109 LEU HA H 4.290 0.02 1 942 99 109 LEU HB2 H 0.824 0.02 2 943 99 109 LEU HB3 H 1.128 0.02 2 944 99 109 LEU HD1 H 0.856 0.02 2 945 99 109 LEU HD2 H 0.744 0.02 2 946 99 109 LEU CA C 58.342 0.1 1 947 99 109 LEU CB C 41.295 0.1 1 948 99 109 LEU CD1 C 22.509 0.1 2 949 99 109 LEU CD2 C 25.266 0.1 2 950 99 109 LEU N N 124.188 0.1 1 951 100 110 ALA H H 8.475 0.02 1 952 100 110 ALA HA H 4.888 0.02 1 953 100 110 ALA HB H 1.478 0.02 1 954 100 110 ALA CA C 54.538 0.1 1 955 100 110 ALA CB C 17.602 0.1 1 956 100 110 ALA N N 122.392 0.1 1 957 101 111 LEU H H 7.570 0.02 1 958 101 111 LEU HA H 4.121 0.02 1 959 101 111 LEU HB2 H 1.859 0.02 2 960 101 111 LEU HB3 H 1.684 0.02 2 961 101 111 LEU HG H 1.763 0.02 1 962 101 111 LEU HD1 H 0.895 0.02 2 963 101 111 LEU HD2 H 0.956 0.02 2 964 101 111 LEU CA C 58.180 0.1 1 965 101 111 LEU CB C 41.534 0.1 1 966 101 111 LEU CG C 26.906 0.1 1 967 101 111 LEU CD1 C 23.842 0.1 2 968 101 111 LEU CD2 C 24.798 0.1 2 969 101 111 LEU N N 119.226 0.1 1 970 102 112 LEU H H 7.440 0.02 1 971 102 112 LEU HA H 3.775 0.02 1 972 102 112 LEU HB2 H 1.034 0.02 2 973 102 112 LEU HB3 H 1.917 0.02 2 974 102 112 LEU HG H 1.593 0.02 1 975 102 112 LEU HD1 H 0.688 0.02 2 976 102 112 LEU HD2 H 0.801 0.02 2 977 102 112 LEU CA C 57.497 0.1 1 978 102 112 LEU CB C 41.312 0.1 1 979 102 112 LEU CG C 26.846 0.1 1 980 102 112 LEU CD1 C 23.199 0.1 2 981 102 112 LEU CD2 C 25.955 0.1 2 982 102 112 LEU N N 120.724 0.1 1 983 103 113 GLN H H 8.448 0.02 1 984 103 113 GLN HA H 3.678 0.02 1 985 103 113 GLN HB2 H 2.377 0.02 2 986 103 113 GLN HB3 H 2.234 0.02 2 987 103 113 GLN CA C 60.675 0.1 1 988 103 113 GLN CB C 27.962 0.1 1 989 103 113 GLN CG C 33.419 0.1 1 990 103 113 GLN N N 120.109 0.1 1 991 104 114 ARG H H 7.654 0.02 1 992 104 114 ARG HA H 4.018 0.02 1 993 104 114 ARG HB2 H 1.887 0.02 2 994 104 114 ARG HB3 H 1.959 0.02 2 995 104 114 ARG HD2 H 3.243 0.02 2 996 104 114 ARG HD3 H 3.317 0.02 2 997 104 114 ARG CA C 58.862 0.1 1 998 104 114 ARG CB C 30.384 0.1 1 999 104 114 ARG CG C 27.232 0.1 1 1000 104 114 ARG CD C 43.842 0.1 1 1001 104 114 ARG N N 118.170 0.1 1 1002 105 115 GLN H H 8.144 0.02 1 1003 105 115 GLN HA H 4.009 0.02 1 1004 105 115 GLN HB2 H 2.117 0.02 2 1005 105 115 GLN HB3 H 1.903 0.02 2 1006 105 115 GLN HG2 H 2.426 0.02 2 1007 105 115 GLN HG3 H 2.184 0.02 2 1008 105 115 GLN CA C 58.738 0.1 1 1009 105 115 GLN CB C 28.790 0.1 1 1010 105 115 GLN CG C 33.781 0.1 1 1011 105 115 GLN N N 120.320 0.1 1 1012 106 116 PHE H H 8.523 0.02 1 1013 106 116 PHE HA H 4.587 0.02 1 1014 106 116 PHE HB2 H 2.959 0.02 2 1015 106 116 PHE HB3 H 3.207 0.02 2 1016 106 116 PHE CA C 56.461 0.1 1 1017 106 116 PHE CB C 39.812 0.1 1 1018 106 116 PHE N N 116.499 0.1 1 1019 107 117 ASP H H 8.370 0.02 1 1020 107 117 ASP HA H 4.310 0.02 1 1021 107 117 ASP HB2 H 2.338 0.02 2 1022 107 117 ASP HB3 H 3.240 0.02 2 1023 107 117 ASP CA C 55.019 0.1 1 1024 107 117 ASP CB C 39.384 0.1 1 1025 107 117 ASP N N 120.099 0.1 1 1026 108 118 VAL H H 6.960 0.02 1 1027 108 118 VAL HA H 4.556 0.02 1 1028 108 118 VAL HB H 2.516 0.02 1 1029 108 118 VAL HG1 H 0.799 0.02 2 1030 108 118 VAL HG2 H 0.860 0.02 2 1031 108 118 VAL CA C 58.609 0.1 1 1032 108 118 VAL CB C 33.474 0.1 1 1033 108 118 VAL CG1 C 23.936 0.1 2 1034 108 118 VAL CG2 C 18.818 0.1 2 1035 108 118 VAL N N 105.637 0.1 1 1036 109 119 ASP H H 8.801 0.02 1 1037 109 119 ASP HA H 4.689 0.02 1 1038 109 119 ASP CA C 57.468 0.1 1 1039 109 119 ASP N N 119.627 0.1 1 1040 110 120 ILE H H 7.376 0.02 1 1041 110 120 ILE HA H 5.198 0.02 1 1042 110 120 ILE HB H 1.582 0.02 1 1043 110 120 ILE HG2 H 0.658 0.02 1 1044 110 120 ILE HD1 H 0.582 0.02 1 1045 110 120 ILE CA C 58.191 0.1 1 1046 110 120 ILE CB C 42.558 0.1 1 1047 110 120 ILE CG1 C 27.345 0.1 1 1048 110 120 ILE CG2 C 16.282 0.1 1 1049 110 120 ILE CD1 C 13.845 0.1 1 1050 110 120 ILE N N 113.893 0.1 1 1051 111 121 LEU H H 8.654 0.02 1 1052 111 121 LEU HA H 4.801 0.02 1 1053 111 121 LEU HD1 H 0.970 0.02 2 1054 111 121 LEU HD2 H 0.774 0.02 2 1055 111 121 LEU CA C 53.212 0.1 1 1056 111 121 LEU CB C 44.503 0.1 1 1057 111 121 LEU CD1 C 27.885 0.1 2 1058 111 121 LEU CD2 C 23.626 0.1 2 1059 111 121 LEU N N 129.131 0.1 1 1060 112 122 ILE H H 9.020 0.02 1 1061 112 122 ILE HA H 5.396 0.02 1 1062 112 122 ILE HB H 1.867 0.02 1 1063 112 122 ILE HG13 H 1.502 0.02 2 1064 112 122 ILE HG2 H 0.632 0.02 1 1065 112 122 ILE HD1 H 0.699 0.02 1 1066 112 122 ILE CA C 59.274 0.1 1 1067 112 122 ILE CB C 38.609 0.1 1 1068 112 122 ILE CG1 C 27.987 0.1 1 1069 112 122 ILE CG2 C 18.453 0.1 1 1070 112 122 ILE CD1 C 15.798 0.1 1 1071 112 122 ILE N N 129.972 0.1 1 1072 113 123 SER H H 8.604 0.02 1 1073 113 123 SER HA H 5.745 0.02 1 1074 113 123 SER HB2 H 3.584 0.02 2 1075 113 123 SER HB3 H 4.063 0.02 2 1076 113 123 SER CA C 56.906 0.1 1 1077 113 123 SER CB C 66.476 0.1 1 1078 113 123 SER N N 119.936 0.1 1 1079 114 124 GLY H H 7.263 0.02 1 1080 114 124 GLY HA2 H 3.616 0.02 2 1081 114 124 GLY HA3 H 4.955 0.02 2 1082 114 124 GLY CA C 46.635 0.1 1 1083 114 124 GLY N N 104.797 0.1 1 1084 115 125 HIS H H 9.714 0.02 1 1085 115 125 HIS HA H 4.332 0.02 1 1086 115 125 HIS N N 125.687 0.1 1 1087 116 126 THR H H 8.256 0.02 1 1088 116 126 THR HA H 3.561 0.02 1 1089 116 126 THR HB H 4.180 0.02 1 1090 116 126 THR HG2 H 1.178 0.02 1 1091 116 126 THR CA C 62.873 0.1 1 1092 116 126 THR CB C 69.101 0.1 1 1093 116 126 THR CG2 C 21.998 0.1 1 1094 116 126 THR N N 109.900 0.1 1 1095 117 127 HIS H H 9.194 0.02 1 1096 117 127 HIS HA H 3.931 0.02 1 1097 117 127 HIS HB2 H 3.485 0.02 2 1098 117 127 HIS HB3 H 3.631 0.02 2 1099 117 127 HIS HE1 H 8.363 0.02 1 1100 117 127 HIS CA C 56.305 0.1 1 1101 117 127 HIS CB C 26.403 0.1 1 1102 117 127 HIS CE1 C 139.327 0.1 1 1103 117 127 HIS N N 113.602 0.1 1 1104 118 128 LYS H H 7.587 0.02 1 1105 118 128 LYS HA H 4.687 0.02 1 1106 118 128 LYS HB2 H 1.650 0.02 2 1107 118 128 LYS HB3 H 1.506 0.02 2 1108 118 128 LYS HG2 H 1.273 0.02 2 1109 118 128 LYS HG3 H 1.381 0.02 2 1110 118 128 LYS HD3 H 1.655 0.02 2 1111 118 128 LYS HE3 H 2.943 0.02 1 1112 118 128 LYS CA C 55.120 0.1 1 1113 118 128 LYS CB C 34.296 0.1 1 1114 118 128 LYS CG C 24.345 0.1 1 1115 118 128 LYS CD C 28.989 0.1 1 1116 118 128 LYS CE C 42.132 0.1 1 1117 118 128 LYS N N 119.587 0.1 1 1118 119 129 PHE H H 8.408 0.02 1 1119 119 129 PHE HA H 4.692 0.02 1 1120 119 129 PHE HB2 H 2.561 0.02 2 1121 119 129 PHE HB3 H 3.043 0.02 2 1122 119 129 PHE HD1 H 7.143 0.02 1 1123 119 129 PHE HD2 H 7.143 0.02 1 1124 119 129 PHE HE1 H 7.061 0.02 1 1125 119 129 PHE HE2 H 7.061 0.02 1 1126 119 129 PHE CA C 57.543 0.1 1 1127 119 129 PHE CB C 38.761 0.1 1 1128 119 129 PHE CD1 C 132.577 0.1 1 1129 119 129 PHE CE2 C 130.672 0.1 1 1130 119 129 PHE N N 125.291 0.1 1 1131 120 130 GLU H H 8.376 0.02 1 1132 120 130 GLU HA H 3.703 0.02 1 1133 120 130 GLU HB2 H 1.695 0.02 2 1134 120 130 GLU HB3 H 1.970 0.02 2 1135 120 130 GLU HG2 H 2.348 0.02 2 1136 120 130 GLU HG3 H 2.070 0.02 2 1137 120 130 GLU CA C 55.764 0.1 1 1138 120 130 GLU CB C 34.262 0.1 1 1139 120 130 GLU CG C 36.064 0.1 1 1140 120 130 GLU N N 126.012 0.1 1 1141 121 131 ALA H H 8.167 0.02 1 1142 121 131 ALA HA H 5.134 0.02 1 1143 121 131 ALA HB H 1.262 0.02 1 1144 121 131 ALA CA C 51.525 0.1 1 1145 121 131 ALA CB C 20.811 0.1 1 1146 121 131 ALA N N 122.689 0.1 1 1147 122 132 PHE H H 8.201 0.02 1 1148 122 132 PHE HA H 4.924 0.02 1 1149 122 132 PHE HB2 H 3.067 0.02 2 1150 122 132 PHE HB3 H 3.258 0.02 2 1151 122 132 PHE HD1 H 6.766 0.02 1 1152 122 132 PHE HD2 H 6.766 0.02 1 1153 122 132 PHE HE1 H 6.779 0.02 1 1154 122 132 PHE HE2 H 6.779 0.02 1 1155 122 132 PHE HZ H 6.674 0.02 1 1156 122 132 PHE CA C 56.335 0.1 1 1157 122 132 PHE CB C 40.654 0.1 1 1158 122 132 PHE CD2 C 132.147 0.1 1 1159 122 132 PHE CE2 C 131.046 0.1 1 1160 122 132 PHE CZ C 129.487 0.1 1 1161 122 132 PHE N N 117.901 0.1 1 1162 123 133 GLU H H 8.932 0.02 1 1163 123 133 GLU HA H 5.687 0.02 1 1164 123 133 GLU HB2 H 2.391 0.02 2 1165 123 133 GLU HB3 H 2.293 0.02 2 1166 123 133 GLU HG2 H 2.416 0.02 2 1167 123 133 GLU HG3 H 2.554 0.02 2 1168 123 133 GLU CA C 54.197 0.1 1 1169 123 133 GLU CB C 32.671 0.1 1 1170 123 133 GLU CG C 36.958 0.1 1 1171 123 133 GLU N N 121.169 0.1 1 1172 124 134 HIS H H 9.398 0.02 1 1173 124 134 HIS CA C 56.999 0.1 1 1174 124 134 HIS CB C 33.098 0.1 1 1175 124 134 HIS N N 125.076 0.1 1 1176 125 135 GLU HA H 3.744 0.02 1 1177 125 135 GLU HB2 H 1.755 0.02 2 1178 125 135 GLU HB3 H 2.084 0.02 2 1179 125 135 GLU CA C 57.575 0.1 1 1180 125 135 GLU CB C 27.468 0.1 1 1181 125 135 GLU CG C 35.849 0.1 1 1182 126 136 ASN H H 9.178 0.02 1 1183 126 136 ASN HA H 4.809 0.02 1 1184 126 136 ASN HB2 H 3.135 0.02 2 1185 126 136 ASN HB3 H 3.282 0.02 2 1186 126 136 ASN HD21 H 7.032 0.02 2 1187 126 136 ASN HD22 H 7.685 0.02 2 1188 126 136 ASN CA C 55.595 0.1 1 1189 126 136 ASN CB C 38.131 0.1 1 1190 126 136 ASN N N 108.482 0.1 1 1191 126 136 ASN ND2 N 111.949 0.1 1 1192 127 137 LYS H H 8.158 0.02 1 1193 127 137 LYS CA C 53.664 0.1 1 1194 127 137 LYS CB C 33.374 0.1 1 1195 127 137 LYS N N 121.541 0.1 1 1196 128 138 PHE H H 7.991 0.02 1 1197 128 138 PHE HA H 5.069 0.02 1 1198 128 138 PHE HD1 H 7.180 0.02 1 1199 128 138 PHE HD2 H 7.180 0.02 1 1200 128 138 PHE HE1 H 7.071 0.02 1 1201 128 138 PHE HE2 H 7.071 0.02 1 1202 128 138 PHE CA C 55.557 0.1 1 1203 128 138 PHE CD2 C 128.976 0.1 1 1204 128 138 PHE CE2 C 129.234 0.1 1 1205 128 138 PHE N N 123.215 0.1 1 1206 129 139 TYR H H 8.087 0.02 1 1207 129 139 TYR HA H 5.171 0.02 1 1208 129 139 TYR HB2 H 3.194 0.02 2 1209 129 139 TYR HB3 H 2.481 0.02 2 1210 129 139 TYR HD1 H 6.757 0.02 1 1211 129 139 TYR HD2 H 6.757 0.02 1 1212 129 139 TYR HE1 H 6.614 0.02 1 1213 129 139 TYR HE2 H 6.614 0.02 1 1214 129 139 TYR CA C 56.649 0.1 1 1215 129 139 TYR CB C 40.529 0.1 1 1216 129 139 TYR CD1 C 133.636 0.1 1 1217 129 139 TYR CE1 C 116.753 0.1 1 1218 129 139 TYR N N 126.029 0.1 1 1219 130 140 ILE HA H 4.455 0.02 1 1220 130 140 ILE HB H 1.325 0.02 1 1221 130 140 ILE HG13 H 0.469 0.02 2 1222 130 140 ILE HG2 H 0.715 0.02 1 1223 130 140 ILE HD1 H 0.801 0.02 1 1224 130 140 ILE CA C 58.904 0.1 1 1225 130 140 ILE CB C 43.034 0.1 1 1226 130 140 ILE CG1 C 27.625 0.1 1 1227 130 140 ILE CG2 C 17.487 0.1 1 1228 130 140 ILE CD1 C 15.464 0.1 1 1229 131 141 ASN H H 8.866 0.02 1 1230 131 141 ASN HA H 6.273 0.02 1 1231 131 141 ASN HB2 H 2.659 0.02 2 1232 131 141 ASN HB3 H 3.009 0.02 2 1233 131 141 ASN CA C 48.672 0.1 1 1234 131 141 ASN CB C 41.236 0.1 1 1235 131 141 ASN N N 126.013 0.1 1 1236 132 142 PRO HA H 4.553 0.02 1 1237 133 143 GLY H H 8.674 0.02 1 1238 133 143 GLY HA2 H 3.163 0.02 2 1239 133 143 GLY HA3 H 4.077 0.02 2 1240 133 143 GLY CA C 44.342 0.1 1 1241 133 143 GLY N N 107.243 0.1 1 1242 134 144 SER H H 10.173 0.02 1 1243 134 144 SER HA H 5.407 0.02 1 1244 134 144 SER HB2 H 3.170 0.02 2 1245 134 144 SER HB3 H 3.670 0.02 2 1246 134 144 SER CA C 55.583 0.1 1 1247 134 144 SER CB C 63.684 0.1 1 1248 134 144 SER N N 118.056 0.1 1 1249 135 145 ALA H H 8.013 0.02 1 1250 135 145 ALA HA H 5.185 0.02 1 1251 135 145 ALA HB H 1.600 0.02 1 1252 135 145 ALA CA C 54.906 0.1 1 1253 135 145 ALA CB C 19.251 0.1 1 1254 135 145 ALA N N 133.414 0.1 1 1255 136 146 THR H H 7.550 0.02 1 1256 136 146 THR HA H 4.751 0.02 1 1257 136 146 THR HB H 4.371 0.02 1 1258 136 146 THR HG2 H 1.170 0.02 1 1259 136 146 THR CA C 59.584 0.1 1 1260 136 146 THR CB C 69.746 0.1 1 1261 136 146 THR CG2 C 23.698 0.1 1 1262 136 146 THR N N 97.590 0.1 1 1263 137 147 GLY H H 7.883 0.02 1 1264 137 147 GLY HA2 H 3.961 0.02 2 1265 137 147 GLY HA3 H 3.399 0.02 2 1266 137 147 GLY CA C 46.652 0.1 1 1267 137 147 GLY N N 110.228 0.1 1 1268 138 148 ALA H H 7.783 0.02 1 1269 138 148 ALA HA H 4.047 0.02 1 1270 138 148 ALA HB H 1.072 0.02 1 1271 138 148 ALA CA C 52.344 0.1 1 1272 138 148 ALA CB C 19.813 0.1 1 1273 138 148 ALA N N 122.860 0.1 1 1274 139 149 TYR H H 7.271 0.02 1 1275 139 149 TYR HA H 4.531 0.02 1 1276 139 149 TYR HB2 H 3.227 0.02 2 1277 139 149 TYR HB3 H 3.069 0.02 2 1278 139 149 TYR HD1 H 7.110 0.02 1 1279 139 149 TYR HD2 H 7.110 0.02 1 1280 139 149 TYR HE1 H 6.757 0.02 1 1281 139 149 TYR HE2 H 6.757 0.02 1 1282 139 149 TYR CA C 57.079 0.1 1 1283 139 149 TYR CB C 38.054 0.1 1 1284 139 149 TYR CD1 C 134.104 0.1 1 1285 139 149 TYR CE1 C 117.544 0.1 1 1286 139 149 TYR N N 117.929 0.1 1 1287 140 150 ASN H H 8.174 0.02 1 1288 140 150 ASN HA H 4.250 0.02 1 1289 140 150 ASN HB2 H 1.709 0.02 2 1290 140 150 ASN HB3 H 2.683 0.02 2 1291 140 150 ASN HD21 H 6.645 0.02 2 1292 140 150 ASN HD22 H 6.002 0.02 2 1293 140 150 ASN CA C 51.342 0.1 1 1294 140 150 ASN CB C 39.003 0.1 1 1295 140 150 ASN N N 117.065 0.1 1 1296 140 150 ASN ND2 N 109.956 0.1 1 1297 141 151 ALA H H 8.101 0.02 1 1298 141 151 ALA HA H 4.168 0.02 1 1299 141 151 ALA HB H 1.486 0.02 1 1300 141 151 ALA CA C 54.341 0.1 1 1301 141 151 ALA CB C 18.667 0.1 1 1302 141 151 ALA N N 118.730 0.1 1 1303 142 152 LEU H H 7.832 0.02 1 1304 142 152 LEU HA H 4.464 0.02 1 1305 142 152 LEU HB2 H 1.639 0.02 2 1306 142 152 LEU HB3 H 1.728 0.02 2 1307 142 152 LEU HD1 H 0.867 0.02 2 1308 142 152 LEU HD2 H 0.953 0.02 2 1309 142 152 LEU CA C 55.454 0.1 1 1310 142 152 LEU CB C 44.026 0.1 1 1311 142 152 LEU CG C 27.099 0.1 1 1312 142 152 LEU CD1 C 23.089 0.1 2 1313 142 152 LEU CD2 C 25.030 0.1 2 1314 142 152 LEU N N 116.317 0.1 1 1315 143 153 GLU H H 8.276 0.02 1 1316 143 153 GLU HA H 4.631 0.02 1 1317 143 153 GLU HB3 H 1.998 0.02 2 1318 143 153 GLU HG2 H 2.273 0.02 2 1319 143 153 GLU HG3 H 2.168 0.02 2 1320 143 153 GLU CA C 55.882 0.1 1 1321 143 153 GLU CB C 32.731 0.1 1 1322 143 153 GLU CG C 36.172 0.1 1 1323 143 153 GLU N N 119.793 0.1 1 1324 144 154 THR H H 8.145 0.02 1 1325 144 154 THR HA H 4.569 0.02 1 1326 144 154 THR HB H 4.310 0.02 1 1327 144 154 THR HG2 H 1.143 0.02 1 1328 144 154 THR CA C 61.293 0.1 1 1329 144 154 THR CB C 69.941 0.1 1 1330 144 154 THR CG2 C 21.494 0.1 1 1331 144 154 THR N N 111.291 0.1 1 1332 145 155 ASN H H 8.878 0.02 1 1333 145 155 ASN HA H 4.918 0.02 1 1334 145 155 ASN HB2 H 2.809 0.02 2 1335 145 155 ASN HB3 H 2.906 0.02 2 1336 145 155 ASN HD21 H 6.895 0.02 2 1337 145 155 ASN HD22 H 7.693 0.02 2 1338 145 155 ASN CA C 53.118 0.1 1 1339 145 155 ASN CB C 37.565 0.1 1 1340 145 155 ASN N N 123.336 0.1 1 1341 145 155 ASN ND2 N 112.950 0.1 1 1342 146 156 ILE H H 7.976 0.02 1 1343 146 156 ILE HA H 4.268 0.02 1 1344 146 156 ILE HB H 1.758 0.02 1 1345 146 156 ILE HG2 H 1.146 0.02 1 1346 146 156 ILE HD1 H 0.847 0.02 1 1347 146 156 ILE CA C 58.382 0.1 1 1348 146 156 ILE CB C 38.354 0.1 1 1349 146 156 ILE CG1 C 26.450 0.1 1 1350 146 156 ILE CG2 C 18.751 0.1 1 1351 146 156 ILE CD1 C 10.161 0.1 1 1352 146 156 ILE N N 123.901 0.1 1 1353 147 157 ILE H H 8.774 0.02 1 1354 147 157 ILE HA H 4.575 0.02 1 1355 147 157 ILE HB H 1.982 0.02 1 1356 147 157 ILE HG2 H 1.049 0.02 1 1357 147 157 ILE HD1 H 0.964 0.02 1 1358 147 157 ILE CA C 58.318 0.1 1 1359 147 157 ILE CB C 40.081 0.1 1 1360 147 157 ILE CG1 C 27.685 0.1 1 1361 147 157 ILE CG2 C 17.321 0.1 1 1362 147 157 ILE CD1 C 12.839 0.1 1 1363 147 157 ILE N N 130.363 0.1 1 1364 148 158 PRO HA H 4.470 0.02 1 1365 148 158 PRO HB3 H 1.867 0.02 2 1366 148 158 PRO HG3 H 2.030 0.02 2 1367 148 158 PRO HD3 H 3.672 0.02 2 1368 148 158 PRO CA C 63.079 0.1 1 1369 148 158 PRO CB C 32.037 0.1 1 1370 148 158 PRO CG C 27.399 0.1 1 1371 148 158 PRO CD C 50.606 0.1 1 1372 149 159 SER H H 8.544 0.02 1 1373 149 159 SER HA H 6.053 0.02 1 1374 149 159 SER HB2 H 3.804 0.02 2 1375 149 159 SER HB3 H 3.935 0.02 2 1376 149 159 SER CA C 57.651 0.1 1 1377 149 159 SER CB C 67.629 0.1 1 1378 149 159 SER N N 117.227 0.1 1 1379 150 160 PHE H H 8.454 0.02 1 1380 150 160 PHE HA H 5.055 0.02 1 1381 150 160 PHE HB2 H 3.066 0.02 2 1382 150 160 PHE HB3 H 3.446 0.02 2 1383 150 160 PHE HD1 H 6.426 0.02 1 1384 150 160 PHE HD2 H 6.426 0.02 1 1385 150 160 PHE HE1 H 5.699 0.02 1 1386 150 160 PHE HE2 H 5.699 0.02 1 1387 150 160 PHE HZ H 5.762 0.02 1 1388 150 160 PHE CA C 57.662 0.1 1 1389 150 160 PHE CB C 40.039 0.1 1 1390 150 160 PHE CD2 C 131.943 0.1 1 1391 150 160 PHE CE2 C 129.871 0.1 1 1392 150 160 PHE CZ C 128.202 0.1 1 1393 150 160 PHE N N 113.489 0.1 1 1394 151 161 VAL H H 8.968 0.02 1 1395 151 161 VAL HA H 5.440 0.02 1 1396 151 161 VAL HB H 2.022 0.02 1 1397 151 161 VAL HG1 H 1.036 0.02 2 1398 151 161 VAL HG2 H 1.041 0.02 2 1399 151 161 VAL CA C 59.813 0.1 1 1400 151 161 VAL CB C 37.295 0.1 1 1401 151 161 VAL CG1 C 22.662 0.1 2 1402 151 161 VAL CG2 C 22.676 0.1 2 1403 151 161 VAL N N 118.371 0.1 1 1404 152 162 LEU H H 9.797 0.02 1 1405 152 162 LEU HA H 5.654 0.02 1 1406 152 162 LEU HB2 H 1.695 0.02 2 1407 152 162 LEU HB3 H 2.243 0.02 2 1408 152 162 LEU HG H 1.762 0.02 1 1409 152 162 LEU HD1 H 1.014 0.02 2 1410 152 162 LEU HD2 H 1.022 0.02 2 1411 152 162 LEU CA C 53.129 0.1 1 1412 152 162 LEU CB C 48.058 0.1 1 1413 152 162 LEU CG C 27.595 0.1 1 1414 152 162 LEU CD1 C 25.456 0.1 2 1415 152 162 LEU CD2 C 26.674 0.1 2 1416 152 162 LEU N N 127.565 0.1 1 1417 153 163 MET H H 9.928 0.02 1 1418 153 163 MET HA H 5.132 0.02 1 1419 153 163 MET HB2 H 2.424 0.02 2 1420 153 163 MET HB3 H 1.730 0.02 2 1421 153 163 MET CA C 55.435 0.1 1 1422 153 163 MET CB C 31.494 0.1 1 1423 153 163 MET N N 123.883 0.1 1 1424 154 164 ASP H H 9.593 0.02 1 1425 154 164 ASP HA H 5.293 0.02 1 1426 154 164 ASP HB2 H 2.289 0.02 2 1427 154 164 ASP HB3 H 2.410 0.02 2 1428 154 164 ASP CA C 52.999 0.1 1 1429 154 164 ASP CB C 42.667 0.1 1 1430 154 164 ASP N N 125.721 0.1 1 1431 155 165 ILE H H 9.035 0.02 1 1432 155 165 ILE HA H 4.337 0.02 1 1433 155 165 ILE HB H 1.986 0.02 1 1434 155 165 ILE HG13 H 1.585 0.02 2 1435 155 165 ILE HG2 H 1.055 0.02 1 1436 155 165 ILE HD1 H 0.654 0.02 1 1437 155 165 ILE CA C 62.643 0.1 1 1438 155 165 ILE CB C 38.603 0.1 1 1439 155 165 ILE CG1 C 27.936 0.1 1 1440 155 165 ILE CG2 C 17.932 0.1 1 1441 155 165 ILE CD1 C 12.936 0.1 1 1442 155 165 ILE N N 126.726 0.1 1 1443 156 166 GLN H H 8.727 0.02 1 1444 156 166 GLN HA H 4.766 0.02 1 1445 156 166 GLN HB2 H 1.961 0.02 2 1446 156 166 GLN HB3 H 2.149 0.02 2 1447 156 166 GLN HG3 H 2.248 0.02 2 1448 156 166 GLN CA C 55.116 0.1 1 1449 156 166 GLN CB C 30.741 0.1 1 1450 156 166 GLN CG C 36.290 0.1 1 1451 156 166 GLN N N 128.130 0.1 1 1452 157 167 ALA H H 9.016 0.02 1 1453 157 167 ALA HA H 3.992 0.02 1 1454 157 167 ALA HB H 1.616 0.02 1 1455 157 167 ALA CA C 54.779 0.1 1 1456 157 167 ALA CB C 17.131 0.1 1 1457 157 167 ALA N N 127.702 0.1 1 1458 158 168 SER H H 8.029 0.02 1 1459 158 168 SER HA H 4.508 0.02 1 1460 158 168 SER HB2 H 3.958 0.02 2 1461 158 168 SER HB3 H 4.095 0.02 2 1462 158 168 SER CA C 58.418 0.1 1 1463 158 168 SER CB C 63.715 0.1 1 1464 158 168 SER N N 114.366 0.1 1 1465 159 169 THR H H 8.295 0.02 1 1466 159 169 THR HA H 4.971 0.02 1 1467 159 169 THR HB H 4.102 0.02 1 1468 159 169 THR HG2 H 1.078 0.02 1 1469 159 169 THR CA C 62.128 0.1 1 1470 159 169 THR CB C 71.573 0.1 1 1471 159 169 THR CG2 C 21.785 0.1 1 1472 159 169 THR N N 117.739 0.1 1 1473 160 170 VAL H H 9.294 0.02 1 1474 160 170 VAL HA H 4.479 0.02 1 1475 160 170 VAL HB H 1.647 0.02 1 1476 160 170 VAL HG1 H 0.625 0.02 2 1477 160 170 VAL HG2 H 0.228 0.02 2 1478 160 170 VAL CA C 60.836 0.1 1 1479 160 170 VAL CB C 33.970 0.1 1 1480 160 170 VAL CG1 C 21.573 0.1 2 1481 160 170 VAL CG2 C 21.661 0.1 2 1482 160 170 VAL N N 124.927 0.1 1 1483 161 171 VAL H H 8.764 0.02 1 1484 161 171 VAL HA H 4.256 0.02 1 1485 161 171 VAL HB H 2.213 0.02 1 1486 161 171 VAL HG1 H 0.906 0.02 2 1487 161 171 VAL HG2 H 0.461 0.02 2 1488 161 171 VAL CA C 62.581 0.1 1 1489 161 171 VAL CB C 31.967 0.1 1 1490 161 171 VAL CG1 C 21.260 0.1 2 1491 161 171 VAL CG2 C 22.142 0.1 2 1492 161 171 VAL N N 129.821 0.1 1 1493 162 172 THR H H 9.224 0.02 1 1494 162 172 THR HA H 4.595 0.02 1 1495 162 172 THR HB H 4.107 0.02 1 1496 162 172 THR CA C 63.403 0.1 1 1497 162 172 THR N N 126.197 0.1 1 1498 163 173 TYR H H 9.627 0.02 1 1499 163 173 TYR HA H 5.171 0.02 1 1500 163 173 TYR HB2 H 3.207 0.02 2 1501 163 173 TYR HB3 H 2.485 0.02 2 1502 163 173 TYR HD1 H 7.057 0.02 1 1503 163 173 TYR HD2 H 7.057 0.02 1 1504 163 173 TYR HE1 H 6.855 0.02 1 1505 163 173 TYR HE2 H 6.855 0.02 1 1506 163 173 TYR CA C 56.923 0.1 1 1507 163 173 TYR CB C 40.608 0.1 1 1508 163 173 TYR CD2 C 133.288 0.1 1 1509 163 173 TYR CE2 C 118.275 0.1 1 1510 163 173 TYR N N 125.723 0.1 1 1511 164 174 VAL H H 8.998 0.02 1 1512 164 174 VAL HA H 4.252 0.02 1 1513 164 174 VAL HB H 1.404 0.02 1 1514 164 174 VAL HG1 H 0.342 0.02 2 1515 164 174 VAL HG2 H -0.064 0.02 2 1516 164 174 VAL CA C 60.627 0.1 1 1517 164 174 VAL CB C 33.073 0.1 1 1518 164 174 VAL CG1 C 20.168 0.1 2 1519 164 174 VAL CG2 C 18.199 0.1 2 1520 164 174 VAL N N 123.934 0.1 1 1521 165 175 TYR H H 8.418 0.02 1 1522 165 175 TYR HA H 4.469 0.02 1 1523 165 175 TYR HD1 H 6.266 0.02 1 1524 165 175 TYR HD2 H 6.266 0.02 1 1525 165 175 TYR HE1 H 6.089 0.02 1 1526 165 175 TYR HE2 H 6.089 0.02 1 1527 165 175 TYR CA C 56.803 0.1 1 1528 165 175 TYR CB C 39.264 0.1 1 1529 165 175 TYR CD2 C 133.201 0.1 1 1530 165 175 TYR CE2 C 116.786 0.1 1 1531 165 175 TYR N N 127.830 0.1 1 1532 166 176 GLN H H 8.675 0.02 1 1533 166 176 GLN HA H 5.511 0.02 1 1534 166 176 GLN CA C 53.983 0.1 1 1535 166 176 GLN CB C 34.156 0.1 1 1536 166 176 GLN CG C 35.447 0.1 1 1537 166 176 GLN N N 117.726 0.1 1 1538 167 177 LEU H H 8.178 0.02 1 1539 167 177 LEU HA H 4.938 0.02 1 1540 167 177 LEU HB2 H 0.814 0.02 2 1541 167 177 LEU HB3 H 1.656 0.02 2 1542 167 177 LEU HG H 0.631 0.02 1 1543 167 177 LEU HD1 H 0.473 0.02 2 1544 167 177 LEU HD2 H 0.622 0.02 2 1545 167 177 LEU CA C 53.912 0.1 1 1546 167 177 LEU CB C 42.823 0.1 1 1547 167 177 LEU CD1 C 24.103 0.1 2 1548 167 177 LEU CD2 C 26.592 0.1 2 1549 167 177 LEU N N 124.708 0.1 1 1550 168 178 ILE H H 8.543 0.02 1 1551 168 178 ILE HA H 4.281 0.02 1 1552 168 178 ILE HB H 1.818 0.02 1 1553 168 178 ILE HG12 H 1.402 0.02 2 1554 168 178 ILE HG13 H 1.132 0.02 2 1555 168 178 ILE HG2 H 0.911 0.02 1 1556 168 178 ILE HD1 H 0.841 0.02 1 1557 168 178 ILE CA C 59.788 0.1 1 1558 168 178 ILE CB C 38.592 0.1 1 1559 168 178 ILE CG1 C 27.274 0.1 1 1560 168 178 ILE CG2 C 17.222 0.1 1 1561 168 178 ILE CD1 C 12.627 0.1 1 1562 168 178 ILE N N 127.999 0.1 1 1563 169 179 GLY H H 8.862 0.02 1 1564 169 179 GLY HA2 H 3.969 0.02 2 1565 169 179 GLY HA3 H 3.693 0.02 2 1566 169 179 GLY CA C 47.350 0.1 1 1567 169 179 GLY N N 118.462 0.1 1 1568 170 180 ASP H H 8.849 0.02 1 1569 170 180 ASP HA H 4.612 0.02 1 1570 170 180 ASP HB2 H 2.488 0.02 2 1571 170 180 ASP HB3 H 2.823 0.02 2 1572 170 180 ASP CA C 54.536 0.1 1 1573 170 180 ASP CB C 42.128 0.1 1 1574 170 180 ASP N N 123.502 0.1 1 1575 171 181 ASP H H 7.801 0.02 1 1576 171 181 ASP HA H 4.945 0.02 1 1577 171 181 ASP HB3 H 2.633 0.02 2 1578 171 181 ASP CA C 53.323 0.1 1 1579 171 181 ASP CB C 44.331 0.1 1 1580 171 181 ASP N N 118.485 0.1 1 1581 172 182 VAL H H 8.528 0.02 1 1582 172 182 VAL HA H 4.691 0.02 1 1583 172 182 VAL HB H 2.139 0.02 1 1584 172 182 VAL HG1 H 0.942 0.02 2 1585 172 182 VAL HG2 H 1.055 0.02 2 1586 172 182 VAL CA C 62.134 0.1 1 1587 172 182 VAL CB C 32.103 0.1 1 1588 172 182 VAL CG1 C 21.728 0.1 2 1589 172 182 VAL CG2 C 22.848 0.1 2 1590 172 182 VAL N N 121.608 0.1 1 1591 173 183 LYS H H 9.415 0.02 1 1592 173 183 LYS HA H 4.599 0.02 1 1593 173 183 LYS HB3 H 1.750 0.02 2 1594 173 183 LYS HG2 H 1.343 0.02 2 1595 173 183 LYS HG3 H 1.456 0.02 2 1596 173 183 LYS HD3 H 1.639 0.02 2 1597 173 183 LYS CA C 54.531 0.1 1 1598 173 183 LYS CB C 34.354 0.1 1 1599 173 183 LYS CG C 24.944 0.1 1 1600 173 183 LYS CD C 29.079 0.1 1 1601 173 183 LYS CE C 42.189 0.1 1 1602 173 183 LYS N N 131.301 0.1 1 1603 174 184 VAL H H 8.405 0.02 1 1604 174 184 VAL HA H 5.060 0.02 1 1605 174 184 VAL HB H 1.616 0.02 1 1606 174 184 VAL HG1 H 0.343 0.02 2 1607 174 184 VAL HG2 H 0.109 0.02 2 1608 174 184 VAL CA C 60.266 0.1 1 1609 174 184 VAL CB C 33.831 0.1 1 1610 174 184 VAL CG1 C 21.087 0.1 2 1611 174 184 VAL CG2 C 21.513 0.1 2 1612 174 184 VAL N N 124.874 0.1 1 1613 175 185 GLU H H 8.281 0.02 1 1614 175 185 GLU HA H 4.758 0.02 1 1615 175 185 GLU HB2 H 1.639 0.02 2 1616 175 185 GLU HB3 H 1.959 0.02 2 1617 175 185 GLU HG3 H 2.175 0.02 2 1618 175 185 GLU CA C 54.465 0.1 1 1619 175 185 GLU CB C 33.287 0.1 1 1620 175 185 GLU CG C 36.179 0.1 1 1621 175 185 GLU N N 127.135 0.1 1 1622 176 186 ARG H H 8.603 0.02 1 1623 176 186 ARG HA H 5.233 0.02 1 1624 176 186 ARG HD3 H 2.793 0.02 2 1625 176 186 ARG CA C 54.512 0.1 1 1626 176 186 ARG CB C 33.551 0.1 1 1627 176 186 ARG CG C 26.414 0.1 1 1628 176 186 ARG CD C 43.573 0.1 1 1629 176 186 ARG N N 122.289 0.1 1 1630 177 187 ILE H H 9.181 0.02 1 1631 177 187 ILE HA H 4.409 0.02 1 1632 177 187 ILE HB H 1.686 0.02 1 1633 177 187 ILE HG13 H 1.215 0.02 2 1634 177 187 ILE HG2 H 1.071 0.02 1 1635 177 187 ILE HD1 H 1.057 0.02 1 1636 177 187 ILE CA C 60.961 0.1 1 1637 177 187 ILE CB C 42.896 0.1 1 1638 177 187 ILE CG1 C 27.977 0.1 1 1639 177 187 ILE CG2 C 18.148 0.1 1 1640 177 187 ILE CD1 C 15.328 0.1 1 1641 177 187 ILE N N 126.588 0.1 1 1642 178 188 GLU H H 8.866 0.02 1 1643 178 188 GLU HA H 4.975 0.02 1 1644 178 188 GLU HB3 H 1.885 0.02 2 1645 178 188 GLU HG2 H 1.987 0.02 2 1646 178 188 GLU HG3 H 2.102 0.02 2 1647 178 188 GLU CA C 55.718 0.1 1 1648 178 188 GLU CB C 32.772 0.1 1 1649 178 188 GLU CG C 37.353 0.1 1 1650 178 188 GLU N N 127.032 0.1 1 1651 179 189 TYR H H 8.629 0.02 1 1652 179 189 TYR HA H 4.527 0.02 1 1653 179 189 TYR HB3 H 1.703 0.02 2 1654 179 189 TYR HD1 H 6.626 0.02 1 1655 179 189 TYR HD2 H 6.626 0.02 1 1656 179 189 TYR HE1 H 6.505 0.02 1 1657 179 189 TYR HE2 H 6.505 0.02 1 1658 179 189 TYR CA C 56.673 0.1 1 1659 179 189 TYR CB C 40.443 0.1 1 1660 179 189 TYR CD2 C 132.593 0.1 1 1661 179 189 TYR CE2 C 117.331 0.1 1 1662 179 189 TYR N N 125.272 0.1 1 1663 180 190 LYS H H 7.826 0.02 1 1664 180 190 LYS HA H 4.794 0.02 1 1665 180 190 LYS HB2 H 1.613 0.02 2 1666 180 190 LYS HB3 H 1.464 0.02 2 1667 180 190 LYS HG2 H 1.225 0.02 2 1668 180 190 LYS HG3 H 1.308 0.02 2 1669 180 190 LYS HD2 H 1.561 0.02 2 1670 180 190 LYS HD3 H 1.561 0.02 2 1671 180 190 LYS HE2 H 2.882 0.02 1 1672 180 190 LYS HE3 H 2.882 0.02 1 1673 180 190 LYS CA C 54.016 0.1 1 1674 180 190 LYS CB C 34.914 0.1 1 1675 180 190 LYS CG C 24.371 0.1 1 1676 180 190 LYS CD C 29.222 0.1 1 1677 180 190 LYS CE C 41.998 0.1 1 1678 180 190 LYS N N 127.219 0.1 1 1679 181 191 LYS H H 8.052 0.02 1 1680 181 191 LYS HA H 4.156 0.02 1 1681 181 191 LYS HB2 H 1.721 0.02 2 1682 181 191 LYS HB3 H 1.641 0.02 2 1683 181 191 LYS HG3 H 1.389 0.02 2 1684 181 191 LYS HD3 H 1.119 0.02 2 1685 181 191 LYS HE3 H 2.742 0.02 1 1686 181 191 LYS CA C 56.504 0.1 1 1687 181 191 LYS CB C 33.665 0.1 1 1688 181 191 LYS CG C 24.720 0.1 1 1689 181 191 LYS CD C 29.104 0.1 1 1690 181 191 LYS CE C 41.963 0.1 1 1691 181 191 LYS N N 122.707 0.1 1 1692 182 192 SER H H 8.429 0.02 1 1693 182 192 SER HA H 4.264 0.02 1 1694 182 192 SER HB2 H 3.850 0.02 2 1695 182 192 SER HB3 H 3.854 0.02 2 1696 182 192 SER CA C 60.235 0.1 1 1697 182 192 SER CB C 65.080 0.1 1 1698 182 192 SER N N 126.186 0.1 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic constant-time' '3D 13C NOESY-HSQC aromatic (150ms mixing time)' '3D 13C NOESY-HSQC aliphatic (150ms mixing time)' '3D 15N NOESY-HSQC (150ms mixing time)' '3D HCCH-TOCSY [13C-13C-1H]' '3D HCCH-TOCSY [1H-13C-1H]' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D CBCANH' '3D HN(CO)CA' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 688 2 PRO HA H 4.503 0.02 1 2 688 2 PRO HB2 H 1.981 0.02 2 3 688 2 PRO HB3 H 2.352 0.02 2 4 688 2 PRO HG3 H 2.053 0.02 2 5 688 2 PRO HD3 H 3.609 0.02 2 6 688 2 PRO CA C 63.199 0.1 1 7 688 2 PRO CB C 32.378 0.1 1 8 688 2 PRO CG C 27.127 0.1 1 9 688 2 PRO CD C 49.705 0.1 1 10 689 3 LEU H H 8.594 0.02 1 11 689 3 LEU HA H 4.381 0.02 1 12 689 3 LEU HB2 H 1.715 0.02 2 13 689 3 LEU HB3 H 1.645 0.02 2 14 689 3 LEU HG H 1.688 0.02 1 15 689 3 LEU HD1 H 0.924 0.02 2 16 689 3 LEU HD2 H 0.972 0.02 2 17 689 3 LEU CA C 55.505 0.1 1 18 689 3 LEU CB C 42.092 0.1 1 19 689 3 LEU CG C 27.054 0.1 1 20 689 3 LEU CD1 C 23.486 0.1 2 21 689 3 LEU CD2 C 24.843 0.1 2 22 689 3 LEU N N 122.268 0.1 1 23 690 4 GLY H H 8.476 0.02 1 24 690 4 GLY HA2 H 4.074 0.02 2 25 690 4 GLY HA3 H 3.981 0.02 2 26 690 4 GLY CA C 45.279 0.1 1 27 690 4 GLY N N 110.289 0.1 1 28 691 5 SER H H 8.240 0.02 1 29 691 5 SER HA H 4.600 0.02 1 30 691 5 SER HB2 H 3.908 0.02 2 31 691 5 SER HB3 H 3.963 0.02 2 32 691 5 SER CA C 58.257 0.1 1 33 691 5 SER CB C 64.116 0.1 1 34 691 5 SER N N 115.788 0.1 1 35 692 6 THR H H 8.395 0.02 1 36 692 6 THR HA H 4.451 0.02 1 37 692 6 THR HB H 4.350 0.02 1 38 692 6 THR HG2 H 1.240 0.02 1 39 692 6 THR CA C 61.890 0.1 1 40 692 6 THR CB C 69.814 0.1 1 41 692 6 THR CG2 C 21.579 0.1 1 42 692 6 THR N N 115.594 0.1 1 43 693 7 GLU H H 8.480 0.02 1 44 693 7 GLU HA H 4.319 0.02 1 45 693 7 GLU HB2 H 1.965 0.02 2 46 693 7 GLU HB3 H 2.101 0.02 2 47 693 7 GLU HG2 H 2.294 0.02 2 48 693 7 GLU HG3 H 2.114 0.02 2 49 693 7 GLU CA C 56.940 0.1 1 50 693 7 GLU CB C 30.173 0.1 1 51 693 7 GLU CG C 36.335 0.1 1 52 693 7 GLU N N 122.506 0.1 1 53 694 8 GLU H H 8.355 0.02 1 54 694 8 GLU HA H 4.284 0.02 1 55 694 8 GLU HB2 H 1.925 0.02 2 56 694 8 GLU HB3 H 2.060 0.02 2 57 694 8 GLU CA C 56.731 0.1 1 58 694 8 GLU CB C 30.588 0.1 1 59 694 8 GLU CG C 36.392 0.1 1 60 694 8 GLU N N 121.117 0.1 1 61 695 9 ASP H H 8.363 0.02 1 62 695 9 ASP HA H 4.632 0.02 1 63 695 9 ASP HB2 H 2.628 0.02 2 64 695 9 ASP HB3 H 2.762 0.02 2 65 695 9 ASP CA C 54.313 0.1 1 66 695 9 ASP CB C 41.206 0.1 1 67 695 9 ASP N N 121.382 0.1 1 68 696 10 LEU H H 8.183 0.02 1 69 696 10 LEU HA H 4.382 0.02 1 70 696 10 LEU HB2 H 1.616 0.02 2 71 696 10 LEU HB3 H 1.677 0.02 2 72 696 10 LEU HG H 1.652 0.02 1 73 696 10 LEU HD1 H 0.894 0.02 2 74 696 10 LEU HD2 H 0.953 0.02 2 75 696 10 LEU CA C 55.161 0.1 1 76 696 10 LEU CB C 42.549 0.1 1 77 696 10 LEU CG C 26.959 0.1 1 78 696 10 LEU CD1 C 23.477 0.1 2 79 696 10 LEU CD2 C 24.950 0.1 2 80 696 10 LEU N N 122.673 0.1 1 81 697 11 GLU H H 8.404 0.02 1 82 697 11 GLU HA H 4.272 0.02 1 83 697 11 GLU HB2 H 1.976 0.02 2 84 697 11 GLU HB3 H 2.074 0.02 2 85 697 11 GLU CA C 56.656 0.1 1 86 697 11 GLU CB C 30.465 0.1 1 87 697 11 GLU N N 121.893 0.1 1 88 698 12 ASP H H 8.394 0.02 1 89 698 12 ASP HA H 4.610 0.02 1 90 698 12 ASP HB2 H 2.608 0.02 2 91 698 12 ASP HB3 H 2.741 0.02 2 92 698 12 ASP CA C 54.224 0.1 1 93 698 12 ASP CB C 41.213 0.1 1 94 698 12 ASP N N 121.777 0.1 1 95 699 13 ALA H H 8.242 0.02 1 96 699 13 ALA HA H 4.342 0.02 1 97 699 13 ALA HB H 1.429 0.02 1 98 699 13 ALA CA C 52.471 0.1 1 99 699 13 ALA CB C 19.614 0.1 1 100 699 13 ALA N N 124.776 0.1 1 101 700 14 GLU H H 8.454 0.02 1 102 700 14 GLU HA H 4.282 0.02 1 103 700 14 GLU HB2 H 2.084 0.02 2 104 700 14 GLU HB3 H 1.979 0.02 2 105 700 14 GLU CA C 56.582 0.1 1 106 700 14 GLU CB C 30.421 0.1 1 107 700 14 GLU N N 120.214 0.1 1 108 701 15 ASP H H 8.424 0.02 1 109 701 15 ASP HA H 4.685 0.02 1 110 701 15 ASP HB2 H 2.668 0.02 2 111 701 15 ASP HB3 H 2.749 0.02 2 112 701 15 ASP CA C 54.319 0.1 1 113 701 15 ASP CB C 41.116 0.1 1 114 701 15 ASP N N 121.476 0.1 1 115 702 16 THR H H 8.147 0.02 1 116 702 16 THR HA H 4.355 0.02 1 117 702 16 THR HB H 4.237 0.02 1 118 702 16 THR HG2 H 1.235 0.02 1 119 702 16 THR CA C 62.099 0.1 1 120 702 16 THR CB C 69.833 0.1 1 121 702 16 THR CG2 C 21.606 0.1 1 122 702 16 THR N N 114.856 0.1 1 123 703 17 VAL H H 8.194 0.02 1 124 703 17 VAL HA H 4.164 0.02 1 125 703 17 VAL HB H 2.127 0.02 1 126 703 17 VAL HG1 H 0.963 0.02 2 127 703 17 VAL HG2 H 0.955 0.02 2 128 703 17 VAL CA C 62.577 0.1 1 129 703 17 VAL CB C 32.690 0.1 1 130 703 17 VAL CG1 C 21.051 0.1 2 131 703 17 VAL CG2 C 20.298 0.1 2 132 703 17 VAL N N 122.776 0.1 1 133 704 18 SER H H 8.446 0.02 1 134 704 18 SER HA H 4.473 0.02 1 135 704 18 SER HB3 H 3.865 0.02 2 136 704 18 SER CA C 58.142 0.1 1 137 704 18 SER CB C 63.832 0.1 1 138 704 18 SER N N 119.914 0.1 1 139 705 19 ALA H H 8.350 0.02 1 140 705 19 ALA HA H 4.307 0.02 1 141 705 19 ALA HB H 1.393 0.02 1 142 705 19 ALA CA C 52.376 0.1 1 143 705 19 ALA CB C 19.328 0.1 1 144 705 19 ALA N N 126.563 0.1 1 145 706 20 ALA H H 8.181 0.02 1 146 706 20 ALA HA H 4.310 0.02 1 147 706 20 ALA HB H 1.378 0.02 1 148 706 20 ALA CA C 52.132 0.1 1 149 706 20 ALA CB C 19.408 0.1 1 150 706 20 ALA N N 123.207 0.1 1 151 707 21 ASP H H 8.272 0.02 1 152 707 21 ASP HA H 4.848 0.02 1 153 707 21 ASP HB2 H 2.726 0.02 2 154 707 21 ASP HB3 H 2.483 0.02 2 155 707 21 ASP CA C 52.676 0.1 1 156 707 21 ASP CB C 40.714 0.1 1 157 707 21 ASP N N 121.474 0.1 1 158 708 22 PRO HA H 4.382 0.02 1 159 708 22 PRO HB2 H 1.863 0.02 2 160 708 22 PRO HB3 H 2.249 0.02 2 161 708 22 PRO HG3 H 2.037 0.02 2 162 708 22 PRO HD2 H 3.687 0.02 2 163 708 22 PRO HD3 H 3.806 0.02 2 164 708 22 PRO CA C 62.957 0.1 1 165 708 22 PRO CB C 32.158 0.1 1 166 708 22 PRO CG C 27.299 0.1 1 167 708 22 PRO CD C 50.591 0.1 1 168 709 23 GLU H H 8.394 0.02 1 169 709 23 GLU HA H 4.156 0.02 1 170 709 23 GLU HB3 H 1.865 0.02 2 171 709 23 GLU CA C 56.324 0.1 1 172 709 23 GLU CB C 30.215 0.1 1 173 709 23 GLU CG C 36.344 0.1 1 174 709 23 GLU N N 120.830 0.1 1 175 710 24 PHE HA H 5.126 0.02 1 176 710 24 PHE HB2 H 3.060 0.02 2 177 710 24 PHE HB3 H 3.323 0.02 2 178 710 24 PHE CA C 55.947 0.1 1 179 710 24 PHE CB C 40.639 0.1 1 180 711 25 CYS H H 8.384 0.02 1 181 711 25 CYS HA H 4.285 0.02 1 182 711 25 CYS HB2 H 2.745 0.02 2 183 711 25 CYS HB3 H 3.003 0.02 2 184 711 25 CYS CA C 62.064 0.1 1 185 711 25 CYS CB C 31.639 0.1 1 186 711 25 CYS N N 123.980 0.1 1 187 712 26 HIS H H 7.204 0.02 1 188 712 26 HIS HB2 H 3.136 0.02 2 189 712 26 HIS HB3 H 3.298 0.02 2 190 712 26 HIS HD2 H 7.283 0.02 1 191 712 26 HIS HE1 H 7.464 0.02 1 192 712 26 HIS CD2 C 120.566 0.1 1 193 712 26 HIS CE1 C 138.122 0.1 1 194 712 26 HIS N N 110.598 0.1 1 195 713 27 PRO HA H 4.013 0.02 1 196 713 27 PRO HB2 H 1.837 0.02 2 197 713 27 PRO HB3 H 2.377 0.02 2 198 713 27 PRO HG2 H 1.521 0.02 2 199 713 27 PRO HG3 H 1.645 0.02 2 200 713 27 PRO CA C 66.074 0.1 1 201 714 28 LEU H H 7.217 0.02 1 202 714 28 LEU HA H 4.622 0.02 1 203 714 28 LEU HB2 H 1.686 0.02 2 204 714 28 LEU HB3 H 2.044 0.02 2 205 714 28 LEU HG H 1.648 0.02 1 206 714 28 LEU HD1 H 0.642 0.02 2 207 714 28 LEU HD2 H 0.803 0.02 2 208 714 28 LEU CA C 52.115 0.1 1 209 714 28 LEU CG C 27.225 0.1 1 210 714 28 LEU CD1 C 25.596 0.1 2 211 714 28 LEU CD2 C 20.410 0.1 2 212 714 28 LEU N N 111.119 0.1 1 213 715 29 CYS H H 6.859 0.02 1 214 715 29 CYS HA H 3.445 0.02 1 215 715 29 CYS HB2 H 1.846 0.02 2 216 715 29 CYS HB3 H 3.052 0.02 2 217 715 29 CYS CA C 62.150 0.1 1 218 715 29 CYS CB C 30.880 0.1 1 219 715 29 CYS N N 123.868 0.1 1 220 716 30 GLN H H 8.494 0.02 1 221 716 30 GLN HA H 4.524 0.02 1 222 716 30 GLN HB2 H 1.358 0.02 2 223 716 30 GLN HB3 H 1.743 0.02 2 224 716 30 GLN HG3 H 2.468 0.02 2 225 716 30 GLN HE21 H 7.832 0.02 1 226 716 30 GLN HE22 H 6.605 0.02 1 227 716 30 GLN CA C 54.662 0.1 1 228 716 30 GLN N N 126.805 0.1 1 229 716 30 GLN NE2 N 111.495 0.1 1 230 717 31 CYS H H 9.792 0.02 1 231 717 31 CYS HA H 4.823 0.02 1 232 717 31 CYS HB2 H 2.970 0.02 2 233 717 31 CYS HB3 H 2.970 0.02 2 234 717 31 CYS CA C 59.037 0.1 1 235 717 31 CYS CB C 27.425 0.1 1 236 717 31 CYS N N 127.269 0.1 1 237 718 32 PRO HA H 4.309 0.02 1 238 718 32 PRO HB3 H 2.463 0.02 2 239 718 32 PRO HG2 H 1.929 0.02 2 240 718 32 PRO HG3 H 2.135 0.02 2 241 718 32 PRO HD2 H 3.950 0.02 2 242 718 32 PRO HD3 H 3.701 0.02 2 243 718 32 PRO CA C 65.488 0.1 1 244 718 32 PRO CB C 32.194 0.1 1 245 718 32 PRO CG C 28.009 0.1 1 246 718 32 PRO CD C 50.506 0.1 1 247 719 33 LYS H H 8.775 0.02 1 248 719 33 LYS HA H 4.215 0.02 1 249 719 33 LYS HB3 H 1.853 0.02 2 250 719 33 LYS CA C 58.444 0.1 1 251 719 33 LYS N N 118.232 0.1 1 252 720 34 CYS H H 7.912 0.02 1 253 720 34 CYS HA H 4.097 0.02 1 254 720 34 CYS HB2 H 2.458 0.02 2 255 720 34 CYS HB3 H 2.914 0.02 2 256 720 34 CYS CA C 61.982 0.1 1 257 720 34 CYS CB C 31.850 0.1 1 258 720 34 CYS N N 123.189 0.1 1 259 721 35 ALA H H 8.465 0.02 1 260 721 35 ALA HA H 4.485 0.02 1 261 721 35 ALA HB H 1.240 0.02 1 262 721 35 ALA CA C 54.483 0.1 1 263 721 35 ALA CB C 17.922 0.1 1 264 721 35 ALA N N 122.907 0.1 1 265 722 36 PRO HA H 4.389 0.02 1 266 722 36 PRO HD3 H 3.543 0.02 2 267 722 36 PRO CA C 64.570 0.1 1 268 722 36 PRO CD C 50.695 0.1 1 269 723 37 ALA H H 7.994 0.02 1 270 723 37 ALA HA H 4.285 0.02 1 271 723 37 ALA HB H 1.504 0.02 1 272 723 37 ALA CA C 53.351 0.1 1 273 723 37 ALA CB C 19.124 0.1 1 274 723 37 ALA N N 122.099 0.1 1 275 724 38 GLN H H 8.278 0.02 1 276 724 38 GLN HA H 4.168 0.02 1 277 724 38 GLN HB2 H 1.927 0.02 2 278 724 38 GLN HB3 H 1.890 0.02 2 279 724 38 GLN HG2 H 2.323 0.02 2 280 724 38 GLN HG3 H 2.254 0.02 2 281 724 38 GLN HE21 H 7.571 0.02 1 282 724 38 GLN HE22 H 6.616 0.02 1 283 724 38 GLN CA C 56.938 0.1 1 284 724 38 GLN CB C 30.026 0.1 1 285 724 38 GLN CG C 36.333 0.1 1 286 724 38 GLN N N 118.677 0.1 1 287 724 38 GLN NE2 N 111.495 0.1 1 288 725 39 LYS H H 8.023 0.02 1 289 725 39 LYS HA H 4.590 0.02 1 290 725 39 LYS CA C 57.843 0.1 1 291 725 39 LYS N N 119.999 0.1 1 292 726 40 ARG HA H 4.216 0.02 1 293 726 40 ARG HB2 H 1.868 0.02 2 294 726 40 ARG HB3 H 1.776 0.02 2 295 726 40 ARG HG2 H 1.681 0.02 2 296 726 40 ARG HG3 H 1.631 0.02 2 297 726 40 ARG HD3 H 3.227 0.02 2 298 726 40 ARG CA C 57.222 0.1 1 299 726 40 ARG CB C 30.794 0.1 1 300 726 40 ARG CG C 27.308 0.1 1 301 726 40 ARG CD C 43.432 0.1 1 302 727 41 LEU H H 8.089 0.02 1 303 727 41 LEU CA C 55.197 0.1 1 304 727 41 LEU CB C 42.402 0.1 1 305 727 41 LEU N N 122.288 0.1 1 306 728 42 ALA H H 8.042 0.02 1 307 728 42 ALA HA H 4.311 0.02 1 308 728 42 ALA CA C 52.457 0.1 1 309 728 42 ALA N N 124.081 0.1 1 310 729 43 LYS H H 8.185 0.02 1 311 729 43 LYS HA H 4.333 0.02 1 312 729 43 LYS HB2 H 1.821 0.02 2 313 729 43 LYS HB3 H 1.767 0.02 2 314 729 43 LYS HG2 H 1.522 0.02 2 315 729 43 LYS HG3 H 1.410 0.02 2 316 729 43 LYS HD2 H 1.696 0.02 2 317 729 43 LYS HD3 H 1.738 0.02 2 318 729 43 LYS HE3 H 3.020 0.02 2 319 729 43 LYS CA C 56.133 0.1 1 320 729 43 LYS CB C 33.085 0.1 1 321 729 43 LYS CG C 24.755 0.1 1 322 729 43 LYS CD C 29.162 0.1 1 323 729 43 LYS CE C 42.235 0.1 1 324 729 43 LYS N N 120.684 0.1 1 325 730 44 VAL H H 8.189 0.02 1 326 730 44 VAL HA H 4.436 0.02 1 327 730 44 VAL HB H 2.111 0.02 1 328 730 44 VAL HG1 H 1.016 0.02 2 329 730 44 VAL HG2 H 0.977 0.02 2 330 730 44 VAL CA C 59.913 0.1 1 331 730 44 VAL CB C 32.636 0.1 1 332 730 44 VAL CG1 C 21.046 0.1 2 333 730 44 VAL CG2 C 20.295 0.1 2 334 730 44 VAL N N 123.111 0.1 1 335 731 45 PRO HA H 4.429 0.02 1 336 731 45 PRO HB2 H 1.957 0.02 2 337 731 45 PRO HB3 H 2.333 0.02 2 338 731 45 PRO HG2 H 1.996 0.02 2 339 731 45 PRO HG3 H 2.076 0.02 2 340 731 45 PRO HD2 H 3.708 0.02 2 341 731 45 PRO HD3 H 3.886 0.02 2 342 731 45 PRO CA C 63.139 0.1 1 343 731 45 PRO CB C 32.195 0.1 1 344 731 45 PRO CG C 27.425 0.1 1 345 731 45 PRO CD C 51.038 0.1 1 346 732 46 ALA H H 8.472 0.02 1 347 732 46 ALA HA H 4.321 0.02 1 348 732 46 ALA HB H 1.457 0.02 1 349 732 46 ALA CA C 52.707 0.1 1 350 732 46 ALA CB C 19.156 0.1 1 351 732 46 ALA N N 124.684 0.1 1 352 733 47 SER H H 8.297 0.02 1 353 733 47 SER CA C 58.412 0.1 1 354 733 47 SER CB C 63.894 0.1 1 355 733 47 SER N N 114.435 0.1 1 356 734 48 GLY H H 8.404 0.02 1 357 734 48 GLY CA C 45.316 0.1 1 358 734 48 GLY N N 110.577 0.1 1 359 735 49 LEU H H 8.148 0.02 1 360 735 49 LEU CA C 55.249 0.1 1 361 735 49 LEU CB C 42.447 0.1 1 362 735 49 LEU N N 121.325 0.1 1 363 736 50 GLY H H 8.479 0.02 1 364 736 50 GLY HA2 H 3.977 0.02 2 365 736 50 GLY CA C 45.306 0.1 1 366 736 50 GLY N N 109.686 0.1 1 367 737 51 VAL H H 7.917 0.02 1 368 737 51 VAL HA H 4.155 0.02 1 369 737 51 VAL HB H 2.104 0.02 1 370 737 51 VAL HG1 H 0.959 0.02 2 371 737 51 VAL HG2 H 0.921 0.02 2 372 737 51 VAL CA C 62.242 0.1 1 373 737 51 VAL CB C 32.668 0.1 1 374 737 51 VAL CG1 C 21.121 0.1 2 375 737 51 VAL CG2 C 20.267 0.1 2 376 737 51 VAL N N 118.662 0.1 1 377 738 52 ASN H H 8.581 0.02 1 378 738 52 ASN HA H 4.785 0.02 1 379 738 52 ASN HB2 H 2.755 0.02 2 380 738 52 ASN HB3 H 2.862 0.02 2 381 738 52 ASN HD21 H 6.916 0.02 2 382 738 52 ASN HD22 H 7.598 0.02 2 383 738 52 ASN CA C 53.236 0.1 1 384 738 52 ASN CB C 38.934 0.1 1 385 738 52 ASN N N 122.402 0.1 1 386 738 52 ASN ND2 N 113.046 0.1 1 387 739 53 VAL H H 8.162 0.02 1 388 739 53 VAL HA H 4.230 0.02 1 389 739 53 VAL HB H 2.156 0.02 1 390 739 53 VAL HG1 H 0.945 0.02 2 391 739 53 VAL HG2 H 0.964 0.02 2 392 739 53 VAL CA C 62.455 0.1 1 393 739 53 VAL CB C 32.702 0.1 1 394 739 53 VAL CG1 C 20.231 0.1 2 395 739 53 VAL CG2 C 21.250 0.1 2 396 739 53 VAL N N 120.599 0.1 1 397 740 54 THR H H 8.299 0.02 1 398 740 54 THR HA H 4.435 0.02 1 399 740 54 THR HB H 4.253 0.02 1 400 740 54 THR HG2 H 1.238 0.02 1 401 740 54 THR CA C 61.737 0.1 1 402 740 54 THR CB C 69.967 0.1 1 403 740 54 THR CG2 C 21.595 0.1 1 404 740 54 THR N N 117.331 0.1 1 405 741 55 SER H H 8.327 0.02 1 406 741 55 SER HA H 4.486 0.02 1 407 741 55 SER HB2 H 3.871 0.02 2 408 741 55 SER HB3 H 3.927 0.02 2 409 741 55 SER CA C 58.304 0.1 1 410 741 55 SER CB C 63.889 0.1 1 411 741 55 SER N N 117.939 0.1 1 412 742 56 GLN H H 8.522 0.02 1 413 742 56 GLN HA H 4.384 0.02 1 414 742 56 GLN HB2 H 1.972 0.02 2 415 742 56 GLN HB3 H 2.149 0.02 2 416 742 56 GLN HE21 H 6.840 0.02 1 417 742 56 GLN HE22 H 7.515 0.02 1 418 742 56 GLN CA C 56.116 0.1 1 419 742 56 GLN CB C 29.336 0.1 1 420 742 56 GLN CG C 33.763 0.1 1 421 742 56 GLN N N 122.383 0.1 1 422 742 56 GLN NE2 N 112.478 0.1 1 423 743 57 ASP H H 8.329 0.02 1 424 743 57 ASP HA H 4.627 0.02 1 425 743 57 ASP HB2 H 2.750 0.02 2 426 743 57 ASP HB3 H 2.714 0.02 2 427 743 57 ASP CA C 54.454 0.1 1 428 743 57 ASP CB C 41.268 0.1 1 429 743 57 ASP N N 120.952 0.1 1 430 744 58 GLY H H 8.338 0.02 1 431 744 58 GLY HA2 H 3.904 0.02 2 432 744 58 GLY HA3 H 4.007 0.02 2 433 744 58 GLY CA C 45.458 0.1 1 434 744 58 GLY N N 109.656 0.1 1 435 745 59 SER H H 8.195 0.02 1 436 745 59 SER HA H 4.428 0.02 1 437 745 59 SER HB3 H 3.802 0.02 2 438 745 59 SER CA C 58.573 0.1 1 439 745 59 SER CB C 63.955 0.1 1 440 745 59 SER N N 115.727 0.1 1 441 746 60 SER H H 8.177 0.02 1 442 746 60 SER HA H 4.476 0.02 1 443 746 60 SER HB3 H 3.770 0.02 2 444 746 60 SER CA C 58.313 0.1 1 445 746 60 SER CB C 64.000 0.1 1 446 746 60 SER N N 117.614 0.1 1 447 747 61 TRP H H 7.722 0.02 1 448 747 61 TRP HA H 4.558 0.02 1 449 747 61 TRP HB2 H 3.195 0.02 2 450 747 61 TRP HB3 H 3.364 0.02 2 451 747 61 TRP HE1 H 10.036 0.02 1 452 747 61 TRP CA C 58.588 0.1 1 453 747 61 TRP CB C 30.070 0.1 1 454 747 61 TRP N N 127.826 0.1 1 455 747 61 TRP NE1 N 128.657 0.1 1 stop_ save_