data_6691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Partial 1H, 13C, and 15N Chemical Shift Assignments for PSI AB box region in complex with U1-70k protein proline-rich peptide ; _BMRB_accession_number 6691 _BMRB_flat_file_name bmr6691.str _Entry_type original _Submission_date 2005-06-15 _Accession_date 2005-06-16 _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 Ignjatovic Tijana . . 2 Yang Ji-Chun . . 3 Butler Jonathan . . 4 Neuhaus David . . 5 Nagai Kiyoshi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 292 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-26 original author . stop_ _Original_release_date 2007-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis of the Interaction Between P-element Somatic Inhibitor and U1-70k Essential for the Alternative Splicing of P-element Transposase. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15990112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ignjatovic Tijana . . 2 Yang Ji-Chun . . 3 Butler Jonathan . . 4 Neuhaus David . . 5 Nagai Kiyoshi . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 351 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 52 _Page_last 65 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PSI AB region free protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PSI AB box' $PSI_AB_box stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'PSI AB box' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PSI_AB_box _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PSI AB box' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; SDYSAQWIEYYKQMGSHREA EMIEQQMKAKQAGGSSGPVQ QQQPQQQQQSQQQTGGAGAG GADYSAQWAEYYRSVGKIEE AEAIEKTLKNKQN ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 TYR 4 SER 5 ALA 6 GLN 7 TRP 8 ILE 9 GLU 10 TYR 11 TYR 12 LYS 13 GLN 14 MET 15 GLY 16 SER 17 HIS 18 ARG 19 GLU 20 ALA 21 GLU 22 MET 23 ILE 24 GLU 25 GLN 26 GLN 27 MET 28 LYS 29 ALA 30 LYS 31 GLN 32 ALA 33 GLY 34 GLY 35 SER 36 SER 37 GLY 38 PRO 39 VAL 40 GLN 41 GLN 42 GLN 43 GLN 44 PRO 45 GLN 46 GLN 47 GLN 48 GLN 49 GLN 50 SER 51 GLN 52 GLN 53 GLN 54 THR 55 GLY 56 GLY 57 ALA 58 GLY 59 ALA 60 GLY 61 GLY 62 ALA 63 ASP 64 TYR 65 SER 66 ALA 67 GLN 68 TRP 69 ALA 70 GLU 71 TYR 72 TYR 73 ARG 74 SER 75 VAL 76 GLY 77 LYS 78 ILE 79 GLU 80 GLU 81 ALA 82 GLU 83 ALA 84 ILE 85 GLU 86 LYS 87 THR 88 LEU 89 LYS 90 ASN 91 LYS 92 GLN 93 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PSI_AB_box 'fruit fly' 7227 Eukaryota Protista Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PSI_AB_box 'recombinant technology' 'Escherischia coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labelled free protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PSI_AB_box . mM 0.4 0.42 [U-15N] 'sodium phosphate' 10 mM . . . 'sodium chloride' 150 mM . . . DTT 5 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N, 13C labelled free protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PSI_AB_box . mM 0.4 0.45 '[U-13C; U-15N]' 'sodium phosphate' 10 mM . . . 'sodium chloride' 150 mM . . . DTT 5 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC' _Sample_label $sample_1 save_ save_2D_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C HSQC' _Sample_label . save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_2 save_ save_3D_HCCH_COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _Sample_label $sample_2 save_ save_3D_HCCH_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_2 save_ save_3D_15N_NOESY-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_13C_NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HBHA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HBHANH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HCCH_COSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_13C_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 290 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PSI AB box' _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 12 2 ASP HA H 4.507 0.01 1 2 13 3 TYR H H 8.203 0.01 1 3 13 3 TYR HA H 4.440 0.01 1 4 13 3 TYR HB2 H 2.822 0.01 2 5 13 3 TYR HB3 H 3.002 0.01 2 6 13 3 TYR HD1 H 6.674 0.01 1 7 13 3 TYR HD2 H 6.674 0.01 1 8 13 3 TYR HE1 H 6.926 0.01 1 9 13 3 TYR HE2 H 6.926 0.01 1 10 13 3 TYR N N 121.400 0.2 1 11 14 4 SER H H 8.183 0.01 1 12 14 4 SER HA H 4.235 0.01 1 13 14 4 SER HB2 H 3.836 0.01 2 14 14 4 SER HB3 H 3.921 0.01 2 15 14 4 SER N N 116.901 0.2 1 16 15 5 ALA H H 8.332 0.01 1 17 15 5 ALA HA H 4.120 0.01 1 18 15 5 ALA HB H 1.356 0.01 1 19 15 5 ALA N N 124.540 0.2 1 20 16 6 GLN H H 8.119 0.01 1 21 16 6 GLN HA H 4.025 0.01 1 22 16 6 GLN HB2 H 1.831 0.01 2 23 16 6 GLN HB3 H 1.918 0.01 2 24 16 6 GLN HG2 H 2.136 0.01 2 25 16 6 GLN N N 117.798 0.2 1 26 17 7 TRP H H 7.918 0.01 1 27 17 7 TRP HA H 4.349 0.01 1 28 17 7 TRP HB2 H 3.162 0.01 2 29 17 7 TRP HB3 H 3.259 0.01 2 30 17 7 TRP HE3 H 7.222 0.01 1 31 17 7 TRP HZ2 H 7.149 0.01 1 32 17 7 TRP HZ3 H 6.585 0.01 1 33 17 7 TRP HH2 H 6.817 0.01 1 34 17 7 TRP N N 121.122 0.2 1 35 18 8 ILE H H 7.850 0.01 1 36 18 8 ILE HA H 3.694 0.01 1 37 18 8 ILE HB H 1.771 0.01 1 38 18 8 ILE HG12 H 1.528 0.01 1 39 18 8 ILE HG13 H 1.058 0.01 1 40 18 8 ILE HG2 H 0.797 0.01 1 41 18 8 ILE HD1 H 0.806 0.01 1 42 18 8 ILE N N 119.930 0.2 1 43 19 9 GLU H H 7.808 0.01 1 44 19 9 GLU HA H 3.961 0.01 1 45 19 9 GLU HB2 H 1.921 0.01 2 46 19 9 GLU HG2 H 2.197 0.01 2 47 19 9 GLU N N 119.704 0.2 1 48 20 10 TYR H H 7.828 0.01 1 49 20 10 TYR HA H 4.082 0.01 1 50 20 10 TYR HB2 H 2.822 0.01 2 51 20 10 TYR HD1 H 6.491 0.01 1 52 20 10 TYR HD2 H 6.491 0.01 1 53 20 10 TYR HE1 H 6.586 0.01 1 54 20 10 TYR HE2 H 6.586 0.01 1 55 20 10 TYR N N 120.430 0.2 1 56 21 11 TYR H H 8.153 0.01 1 57 21 11 TYR HA H 4.005 0.01 1 58 21 11 TYR HB2 H 2.625 0.01 1 59 21 11 TYR HB3 H 2.915 0.01 1 60 21 11 TYR HD1 H 6.851 0.01 1 61 21 11 TYR HD2 H 6.851 0.01 1 62 21 11 TYR HE1 H 6.928 0.01 1 63 21 11 TYR HE2 H 6.928 0.01 1 64 21 11 TYR N N 118.705 0.2 1 65 22 12 LYS H H 8.043 0.01 1 66 22 12 LYS HA H 3.900 0.01 1 67 22 12 LYS HB2 H 1.782 0.01 2 68 22 12 LYS HG2 H 1.281 0.01 2 69 22 12 LYS HG3 H 1.462 0.01 2 70 22 12 LYS HD2 H 1.585 0.01 2 71 22 12 LYS N N 120.326 0.2 1 72 23 13 GLN H H 7.926 0.01 1 73 23 13 GLN HA H 4.078 0.01 1 74 23 13 GLN HB2 H 1.989 0.01 2 75 23 13 GLN HG2 H 2.332 0.01 2 76 23 13 GLN N N 118.422 0.2 1 77 24 14 MET H H 7.846 0.01 1 78 24 14 MET HA H 4.285 0.01 1 79 24 14 MET HB2 H 1.824 0.01 2 80 24 14 MET HB3 H 1.910 0.01 2 81 24 14 MET HG2 H 2.249 0.01 2 82 24 14 MET N N 118.198 0.2 1 83 25 15 GLY H H 8.037 0.01 1 84 25 15 GLY HA2 H 3.777 0.01 2 85 25 15 GLY HA3 H 3.935 0.01 2 86 25 15 GLY N N 108.655 0.2 1 87 26 16 SER H H 8.105 0.01 1 88 26 16 SER N N 116.366 0.2 1 89 27 17 HIS HA H 4.394 0.01 1 90 27 17 HIS HB2 H 3.063 0.01 2 91 28 18 ARG H H 8.187 0.01 1 92 28 18 ARG HA H 4.135 0.01 1 93 28 18 ARG N N 121.108 0.2 1 94 29 19 GLU H H 8.340 0.01 1 95 29 19 GLU HA H 3.974 0.01 1 96 29 19 GLU HB2 H 1.864 0.01 1 97 29 19 GLU HG2 H 2.030 0.01 2 98 29 19 GLU HG3 H 2.182 0.01 2 99 29 19 GLU N N 120.933 0.2 1 100 30 20 ALA H H 8.034 0.01 1 101 30 20 ALA HA H 4.052 0.01 1 102 30 20 ALA HB H 1.397 0.01 1 103 30 20 ALA N N 121.900 0.2 1 104 31 21 GLU H H 8.142 0.01 1 105 31 21 GLU HA H 4.074 0.01 1 106 31 21 GLU HB2 H 2.015 0.01 2 107 31 21 GLU HG2 H 2.185 0.01 2 108 31 21 GLU HG3 H 2.283 0.01 2 109 31 21 GLU N N 118.605 0.2 1 110 32 22 MET H H 7.997 0.01 1 111 32 22 MET HA H 4.209 0.01 1 112 32 22 MET HB2 H 2.174 0.01 2 113 32 22 MET HB3 H 2.039 0.01 2 114 32 22 MET HG2 H 2.424 0.01 2 115 32 22 MET HG3 H 2.555 0.01 2 116 32 22 MET N N 119.809 0.2 1 117 33 23 ILE H H 7.936 0.01 1 118 33 23 ILE HA H 3.788 0.01 1 119 33 23 ILE HB H 1.836 0.01 1 120 33 23 ILE HG12 H 1.506 0.01 2 121 33 23 ILE HG13 H 1.086 0.01 2 122 33 23 ILE HG2 H 0.806 0.01 1 123 33 23 ILE HD1 H 0.720 0.01 1 124 33 23 ILE N N 121.004 0.2 1 125 34 24 GLU H H 8.161 0.01 1 126 34 24 GLU HA H 3.992 0.01 1 127 34 24 GLU HB2 H 2.031 0.01 2 128 34 24 GLU HG2 H 2.167 0.01 1 129 34 24 GLU HG3 H 2.265 0.01 1 130 34 24 GLU N N 121.545 0.2 1 131 35 25 GLN H H 8.185 0.01 1 132 35 25 GLN HA H 4.006 0.01 1 133 35 25 GLN HB2 H 2.032 0.01 2 134 35 25 GLN HB3 H 2.113 0.01 2 135 35 25 GLN HG2 H 2.372 0.01 2 136 35 25 GLN HG3 H 2.453 0.01 2 137 35 25 GLN N N 118.688 0.2 1 138 36 26 GLN H H 8.127 0.01 5 139 36 26 GLN HB2 H 2.017 0.01 2 140 36 26 GLN HB3 H 2.106 0.01 2 141 36 26 GLN HG2 H 2.306 0.01 2 142 36 26 GLN HG3 H 2.424 0.01 2 143 36 26 GLN N N 119.805 0.2 5 144 37 27 MET H H 8.217 0.01 1 145 37 27 MET HA H 4.217 0.01 1 146 37 27 MET HB2 H 2.046 0.01 2 147 37 27 MET HG2 H 2.478 0.01 2 148 37 27 MET HG3 H 2.590 0.01 2 149 37 27 MET N N 119.504 0.2 1 150 38 28 LYS H H 8.024 0.01 1 151 38 28 LYS HA H 4.082 0.01 1 152 38 28 LYS HB2 H 1.790 0.01 2 153 38 28 LYS HG2 H 1.375 0.01 2 154 38 28 LYS HG3 H 1.495 0.01 2 155 38 28 LYS HD2 H 1.605 0.01 2 156 38 28 LYS N N 120.510 0.2 1 157 39 29 ALA H H 7.923 0.01 1 158 39 29 ALA HA H 4.172 0.01 1 159 39 29 ALA HB H 1.382 0.01 1 160 39 29 ALA N N 122.647 0.2 1 161 40 30 LYS H H 7.945 0.01 1 162 40 30 LYS HA H 4.167 0.01 1 163 40 30 LYS HB2 H 1.765 0.01 2 164 40 30 LYS HB3 H 1.862 0.01 2 165 40 30 LYS N N 119.121 0.2 1 166 41 31 GLN H H 8.089 0.01 1 167 41 31 GLN HA H 4.176 0.01 1 168 41 31 GLN HB2 H 1.984 0.01 2 169 41 31 GLN HB3 H 2.071 0.01 2 170 41 31 GLN HG2 H 2.347 0.01 2 171 41 31 GLN N N 120.126 0.2 1 172 71 61 GLY HA2 H 3.878 0.01 2 173 72 62 ALA H H 8.143 0.01 1 174 72 62 ALA HA H 4.086 0.01 1 175 72 62 ALA HB H 1.175 0.01 1 176 72 62 ALA N N 123.400 0.2 1 177 73 63 ASP H H 8.162 0.01 1 178 73 63 ASP HA H 4.476 0.01 1 179 73 63 ASP HB2 H 2.488 0.01 2 180 73 63 ASP HB3 H 2.577 0.01 2 181 73 63 ASP N N 118.951 0.2 1 182 74 64 TYR H H 8.167 0.01 1 183 74 64 TYR HA H 4.489 0.01 1 184 74 64 TYR HB2 H 2.838 0.01 2 185 74 64 TYR HB3 H 3.064 0.01 2 186 74 64 TYR HD1 H 6.949 0.01 1 187 74 64 TYR HD2 H 6.949 0.01 1 188 74 64 TYR HE1 H 6.606 0.01 1 189 74 64 TYR HE2 H 6.606 0.01 1 190 74 64 TYR N N 122.000 0.2 1 191 75 65 SER H H 8.133 0.01 1 192 75 65 SER HA H 4.262 0.01 1 193 75 65 SER HB2 H 3.822 0.01 2 194 75 65 SER HB3 H 3.968 0.01 2 195 75 65 SER N N 116.497 0.2 1 196 76 66 ALA H H 8.546 0.01 1 197 76 66 ALA HA H 4.050 0.01 1 198 76 66 ALA HB H 1.390 0.01 1 199 76 66 ALA N N 124.222 0.2 1 200 77 67 GLN H H 8.084 0.01 1 201 77 67 GLN HA H 4.002 0.01 1 202 77 67 GLN HB2 H 1.788 0.01 2 203 77 67 GLN HB3 H 1.978 0.01 2 204 77 67 GLN HG2 H 2.197 0.01 2 205 77 67 GLN N N 118.109 0.2 1 206 78 68 TRP H H 8.081 0.01 1 207 78 68 TRP HA H 4.217 0.01 1 208 78 68 TRP HB2 H 3.124 0.01 2 209 78 68 TRP HB3 H 3.229 0.01 2 210 78 68 TRP HE3 H 7.084 0.01 1 211 78 68 TRP HZ2 H 7.161 0.01 1 212 78 68 TRP HZ3 H 6.655 0.01 1 213 78 68 TRP HH2 H 6.887 0.01 1 214 78 68 TRP N N 121.301 0.2 1 215 79 69 ALA H H 8.261 0.01 1 216 79 69 ALA HA H 4.137 0.01 1 217 79 69 ALA HB H 1.594 0.01 1 218 79 69 ALA N N 121.456 0.2 1 219 80 70 GLU H H 7.852 0.01 1 220 80 70 GLU HA H 4.006 0.01 1 221 80 70 GLU HB2 H 2.015 0.01 2 222 80 70 GLU HG2 H 2.201 0.01 2 223 80 70 GLU HG3 H 2.303 0.01 2 224 80 70 GLU N N 116.981 0.2 1 225 81 71 TYR H H 8.048 0.01 1 226 81 71 TYR HA H 4.068 0.01 1 227 81 71 TYR HB2 H 2.778 0.01 2 228 81 71 TYR HB3 H 2.843 0.01 2 229 81 71 TYR HD1 H 6.570 0.01 1 230 81 71 TYR HD2 H 6.570 0.01 1 231 81 71 TYR HE1 H 6.602 0.01 1 232 81 71 TYR HE2 H 6.602 0.01 1 233 81 71 TYR N N 121.472 0.2 1 234 82 72 TYR H H 8.789 0.01 1 235 82 72 TYR HA H 3.956 0.01 1 236 82 72 TYR HB2 H 2.816 0.01 2 237 82 72 TYR HD1 H 6.919 0.01 1 238 82 72 TYR HD2 H 6.919 0.01 1 239 82 72 TYR HE1 H 6.775 0.01 1 240 82 72 TYR HE2 H 6.775 0.01 1 241 82 72 TYR N N 120.100 0.2 1 242 83 73 ARG H H 8.287 0.01 1 243 83 73 ARG HA H 3.724 0.01 1 244 83 73 ARG HB2 H 1.728 0.01 2 245 83 73 ARG HB3 H 1.810 0.01 2 246 83 73 ARG HG2 H 1.574 0.01 2 247 83 73 ARG N N 119.278 0.2 1 248 84 74 SER H H 8.072 0.01 1 249 84 74 SER HA H 4.241 0.01 1 250 84 74 SER HB2 H 3.924 0.01 2 251 84 74 SER N N 117.294 0.2 1 252 85 75 VAL H H 7.207 0.01 1 253 85 75 VAL HA H 4.461 0.01 1 254 85 75 VAL HB H 2.354 0.01 1 255 85 75 VAL HG1 H 0.646 0.01 2 256 85 75 VAL HG2 H 0.709 0.01 2 257 85 75 VAL N N 114.000 0.2 1 258 86 76 GLY H H 7.737 0.01 1 259 86 76 GLY HA2 H 3.701 0.01 2 260 86 76 GLY HA3 H 4.098 0.01 2 261 86 76 GLY N N 109.627 0.2 1 262 87 77 LYS H H 8.308 0.01 1 263 87 77 LYS HA H 4.463 0.01 1 264 87 77 LYS HB2 H 1.837 0.01 2 265 87 77 LYS HG2 H 1.552 0.01 2 266 87 77 LYS N N 124.600 0.2 1 267 88 78 ILE H H 7.573 0.01 1 268 88 78 ILE HA H 3.539 0.01 1 269 88 78 ILE HB H 1.856 0.01 1 270 88 78 ILE HG12 H 1.264 0.01 2 271 88 78 ILE HG13 H 1.419 0.01 2 272 88 78 ILE HG2 H 0.833 0.01 1 273 88 78 ILE HD1 H 0.789 0.01 1 274 88 78 ILE N N 121.000 0.2 1 275 89 79 GLU H H 8.684 0.01 1 276 89 79 GLU HA H 3.967 0.01 1 277 89 79 GLU HB2 H 1.873 0.01 2 278 89 79 GLU HG2 H 2.234 0.01 1 279 89 79 GLU N N 121.300 0.2 1 280 90 80 GLU H H 8.840 0.01 1 281 90 80 GLU HA H 3.813 0.01 1 282 90 80 GLU N N 121.400 0.2 1 283 91 81 ALA H H 7.826 0.01 1 284 91 81 ALA HA H 4.097 0.01 1 285 91 81 ALA HB H 1.568 0.01 1 286 91 81 ALA N N 121.720 0.2 1 287 92 82 GLU H H 8.690 0.01 1 288 92 82 GLU HA H 3.962 0.01 1 289 92 82 GLU HB2 H 1.895 0.01 2 290 92 82 GLU HB3 H 2.037 0.01 2 291 92 82 GLU HG2 H 2.122 0.01 2 292 92 82 GLU HG3 H 2.464 0.01 2 293 92 82 GLU N N 117.700 0.2 1 294 93 83 ALA H H 7.845 0.01 1 295 93 83 ALA HA H 4.098 0.01 1 296 93 83 ALA HB H 1.414 0.01 1 297 93 83 ALA N N 121.500 0.2 1 298 94 84 ILE H H 7.522 0.01 1 299 94 84 ILE HA H 3.817 0.01 1 300 94 84 ILE HB H 1.945 0.01 1 301 94 84 ILE HG12 H 1.716 0.01 2 302 94 84 ILE HG2 H 0.935 0.01 1 303 94 84 ILE HD1 H 1.054 0.01 1 304 94 84 ILE N N 118.799 0.2 1 305 95 85 GLU H H 8.614 0.01 1 306 95 85 GLU HA H 3.860 0.01 1 307 95 85 GLU HB2 H 2.173 0.01 2 308 95 85 GLU HG2 H 2.348 0.01 2 309 95 85 GLU N N 121.308 0.2 1 310 96 86 LYS H H 8.061 0.01 1 311 96 86 LYS HA H 4.086 0.01 1 312 96 86 LYS HB2 H 1.865 0.01 2 313 96 86 LYS N N 118.799 0.2 1 314 97 87 THR H H 7.736 0.01 1 315 97 87 THR HA H 4.199 0.01 1 316 97 87 THR HB H 4.307 0.01 2 317 97 87 THR HG2 H 1.224 0.01 1 318 97 87 THR N N 112.706 0.2 1 319 98 88 LEU H H 7.778 0.01 1 320 98 88 LEU HA H 4.210 0.01 1 321 98 88 LEU HB2 H 1.736 0.01 2 322 98 88 LEU HG H 1.524 0.01 1 323 98 88 LEU HD2 H 0.806 0.01 2 324 98 88 LEU N N 122.003 0.2 1 325 99 89 LYS H H 7.937 0.01 1 326 99 89 LYS HA H 4.211 0.01 1 327 99 89 LYS HB2 H 1.818 0.01 2 328 99 89 LYS HG2 H 1.382 0.01 2 329 99 89 LYS HG3 H 1.449 0.01 2 330 99 89 LYS HD2 H 1.533 0.01 2 331 99 89 LYS N N 119.798 0.2 1 332 100 90 ASN H H 8.114 0.01 1 333 100 90 ASN HA H 4.636 0.01 1 334 100 90 ASN HB2 H 2.726 0.01 2 335 100 90 ASN HB3 H 2.802 0.01 2 336 100 90 ASN N N 118.325 0.2 1 337 101 91 LYS H H 8.043 0.01 1 338 101 91 LYS HA H 4.263 0.01 1 339 101 91 LYS HB2 H 1.769 0.01 2 340 101 91 LYS HG2 H 1.402 0.01 2 341 101 91 LYS N N 121.213 0.2 1 342 102 92 GLN H H 8.352 0.01 1 343 102 92 GLN HA H 4.286 0.01 1 344 102 92 GLN HB2 H 1.920 0.01 2 345 102 92 GLN HB3 H 2.097 0.01 2 346 102 92 GLN HG2 H 2.322 0.01 2 347 102 92 GLN N N 121.761 0.2 1 348 103 93 ASN H H 8.050 0.01 1 349 103 93 ASN HA H 4.414 0.01 1 350 103 93 ASN HB2 H 2.610 0.01 2 351 103 93 ASN HB3 H 2.702 0.01 2 352 103 93 ASN N N 125.361 0.2 1 stop_ save_