data_15016 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Su(dx) WW4 - Notch peptide complex ; _BMRB_accession_number 15016 _BMRB_flat_file_name bmr15016.str _Entry_type original _Submission_date 2006-11-05 _Accession_date 2006-11-05 _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 Avis Johanna M. . 2 Blankley Richard T. . 3 Jennings Martin D. . 4 Golovanov Alexander P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 358 "13C chemical shifts" 305 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-09 original author . stop_ _Original_release_date 2007-10-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Specificity and Autoregulation of Notch Binding by Tandem WW Domains in Suppressor of Deltex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17656366 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jennings Martin D. . 2 Blankley Richard T. . 3 Baron Martin . . 4 Golovanov Alexander P. . 5 Avis Johanna M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29032 _Page_last 29042 _Year 2007 _Details . loop_ _Keyword complex Notch 'WW domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WW4 - peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WW4 $Su(dx) 'L/PPxY motif' $Notch stop_ _System_molecular_weight 8062.99 _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details 'WW4 in complex with Notch L/PPxY motif' save_ ######################## # Monomeric polymers # ######################## save_Su(dx) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Su(dx) _Molecular_mass 5921.61 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; GPLGSPEFHMVSLINEGPLP PGWEIRYTAAGERFFVDHNT RRTTFEDPRPGAP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 GLU 8 PHE 9 HIS 10 MET 11 VAL 12 SER 13 LEU 14 ILE 15 ASN 16 GLU 17 GLY 18 PRO 19 LEU 20 PRO 21 PRO 22 GLY 23 TRP 24 GLU 25 ILE 26 ARG 27 TYR 28 THR 29 ALA 30 ALA 31 GLY 32 GLU 33 ARG 34 PHE 35 PHE 36 VAL 37 ASP 38 HIS 39 ASN 40 THR 41 ARG 42 ARG 43 THR 44 THR 45 PHE 46 GLU 47 ASP 48 PRO 49 ARG 50 PRO 51 GLY 52 ALA 53 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1TK7 "Nmr Structure Of Ww Domains (Ww3-4) From Suppressor Of Deltex" 75.47 88 100.00 100.00 1.49e-19 PDB 2JMF "Solution Structure Of The Su(Dx) Ww4- Notch Py Peptide Complex" 100.00 53 100.00 100.00 1.34e-29 GB AAL39551 "LD10565p [Drosophila melanogaster]" 81.13 518 100.00 100.00 7.12e-22 stop_ save_ save_Notch _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Notch _Molecular_mass 2159.40 _Mol_thiol_state 'not reported' _Details . _Residue_count 21 _Mol_residue_sequence ; GPLGSPNTGAKQPPSYEDCI K ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 ASN 8 THR 9 GLY 10 ALA 11 LYS 12 GLN 13 PRO 14 PRO 15 SER 16 TYR 17 GLU 18 ASP 19 CYS 20 ILE 21 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JMF "Solution Structure Of The Su(Dx) Ww4- Notch Py Peptide Complex" 100.00 21 100.00 100.00 1.88e-05 stop_ 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 $Su(dx) 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster su(dx) $Notch 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster notch 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 _Details $Su(dx) 'recombinant technology' . Escherichia coli BL21 pGEX-6P-1 'cloned between EcoRI and XhoI' $Notch 'recombinant technology' . Escherichia coli BL21 pGEX-6P-1 'cloned between BamHI and XhoI' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Labelled_WW4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Su(dx) . mM 0.4 0.6 '[U-13C; U-15N]' $Notch . mM 1.5 2.5 'natural abundance' 'sodium chloride' 45 mM . . . DTT 9 mM . . . EDTA 0.9 mM . . . Arginine 45 mM . . . Glutamate 45 mM . . . D2O 10 % . . . stop_ save_ save_Labelled_Notch _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Notch . mM 0.4 0.6 '[U-13C; U-15N]' $Su(dx) . mM 1.5 2.5 'natural abundance' 'sodium chloride' 45 mM . . . DTT 9 mM . . . EDTA 0.9 mM . . . Arginine 45 mM . . . Glutamate 45 mM . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'R Keller and K Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details CARA save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P Guntert, C Mumenthaler and K Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'DA Case, TA Darden, TE Cheatham, III, CL Simmerling, J Wang, RE Duke,' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details 'Fitted with a Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Labelled_WW4 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Labelled_Notch save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Labelled_WW4 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Labelled_Notch save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Labelled_WW4 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Labelled_Notch save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Labelled_WW4 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Labelled_Notch save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Labelled_WW4 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Labelled_Notch save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Labelled_WW4 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Labelled_Notch save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Labelled_WW4 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Labelled_Notch save_ save_3D_1H-15N_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $Labelled_WW4 save_ save_3D_1H-15N_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $Labelled_Notch save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Labelled_WW4 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Labelled_Notch save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Labelled_WW4 save_ save_2D_1H-13C_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Labelled_Notch save_ ####################### # Sample conditions # ####################### save_Standard_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.75 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CARA $CYANA $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $Labelled_WW4 $Labelled_Notch stop_ _Sample_conditions_label $Standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name WW4 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.447 0.020 . 2 2 2 PRO HB2 H 2.291 0.020 . 3 2 2 PRO HB3 H 1.924 0.020 . 4 2 2 PRO HG2 H 2.001 0.020 . 5 2 2 PRO HD2 H 3.575 0.020 . 6 2 2 PRO C C 176.916 0.300 . 7 2 2 PRO CA C 63.086 0.300 . 8 2 2 PRO CB C 32.146 0.300 . 9 2 2 PRO CG C 26.747 0.300 . 10 2 2 PRO CD C 49.720 0.300 . 11 3 3 LEU H H 8.527 0.020 . 12 3 3 LEU HA H 4.293 0.020 . 13 3 3 LEU HB2 H 1.664 0.020 . 14 3 3 LEU HB3 H 1.598 0.020 . 15 3 3 LEU HG H 1.632 0.020 . 16 3 3 LEU HD1 H 0.878 0.020 . 17 3 3 LEU HD2 H 0.920 0.020 . 18 3 3 LEU CA C 55.390 0.300 . 19 3 3 LEU CB C 42.195 0.300 . 20 3 3 LEU CG C 26.647 0.300 . 21 3 3 LEU CD1 C 23.489 0.300 . 22 3 3 LEU CD2 C 23.489 0.300 . 23 3 3 LEU N N 122.390 0.300 . 24 4 4 GLY H H 8.410 0.020 . 25 4 4 GLY HA2 H 3.953 0.020 . 26 4 4 GLY C C 173.820 0.300 . 27 4 4 GLY CA C 45.039 0.300 . 28 4 4 GLY N N 109.838 0.300 . 29 5 5 SER H H 8.156 0.020 . 30 5 5 SER HA H 4.762 0.020 . 31 5 5 SER HB2 H 3.837 0.020 . 32 5 5 SER C C 172.950 0.300 . 33 5 5 SER CA C 56.483 0.300 . 34 5 5 SER CB C 63.368 0.300 . 35 5 5 SER N N 116.892 0.300 . 36 6 6 PRO HA H 4.515 0.020 . 37 6 6 PRO HB3 H 1.802 0.020 . 38 6 6 PRO HG2 H 2.073 0.020 . 39 6 6 PRO HG3 H 2.008 0.020 . 40 6 6 PRO HD2 H 3.575 0.020 . 41 6 6 PRO C C 176.833 0.300 . 42 6 6 PRO CA C 63.761 0.300 . 43 6 6 PRO CB C 31.425 0.300 . 44 6 6 PRO CG C 27.068 0.300 . 45 6 6 PRO CD C 49.484 0.300 . 46 7 7 GLU H H 8.454 0.020 . 47 7 7 GLU HA H 4.150 0.020 . 48 7 7 GLU HB2 H 1.882 0.020 . 49 7 7 GLU HB3 H 1.823 0.020 . 50 7 7 GLU HG2 H 2.166 0.020 . 51 7 7 GLU HG3 H 2.083 0.020 . 52 7 7 GLU C C 176.130 0.300 . 53 7 7 GLU CA C 56.690 0.300 . 54 7 7 GLU CB C 29.921 0.300 . 55 7 7 GLU CG C 35.967 0.300 . 56 7 7 GLU N N 120.437 0.300 . 57 8 8 PHE H H 8.130 0.020 . 58 8 8 PHE HA H 4.585 0.020 . 59 8 8 PHE HB2 H 2.995 0.020 . 60 8 8 PHE HB3 H 3.062 0.020 . 61 8 8 PHE HD1 H 7.163 0.020 . 62 8 8 PHE HE1 H 7.310 0.020 . 63 8 8 PHE HZ H 7.271 0.020 . 64 8 8 PHE C C 176.147 0.300 . 65 8 8 PHE CA C 57.711 0.300 . 66 8 8 PHE CB C 39.587 0.300 . 67 8 8 PHE CD1 C 131.500 0.300 . 68 8 8 PHE CD2 C 131.500 0.300 . 69 8 8 PHE CE1 C 131.000 0.300 . 70 8 8 PHE CE2 C 131.000 0.300 . 71 8 8 PHE CZ C 129.752 0.300 . 72 8 8 PHE N N 121.014 0.300 . 73 9 9 HIS H H 8.273 0.020 . 74 9 9 HIS HA H 4.601 0.020 . 75 9 9 HIS HB2 H 3.029 0.020 . 76 9 9 HIS HB3 H 3.124 0.020 . 77 9 9 HIS HD2 H 7.110 0.020 . 78 9 9 HIS HE1 H 8.320 0.020 . 79 9 9 HIS C C 173.971 0.300 . 80 9 9 HIS CA C 55.307 0.300 . 81 9 9 HIS CB C 30.044 0.300 . 82 9 9 HIS CD2 C 119.910 0.300 . 83 9 9 HIS CE1 C 137.040 0.300 . 84 9 9 HIS N N 120.893 0.300 . 85 10 10 MET H H 8.312 0.020 . 86 10 10 MET HA H 4.407 0.020 . 87 10 10 MET HB2 H 2.001 0.020 . 88 10 10 MET HG2 H 2.296 0.020 . 89 10 10 MET HG3 H 2.499 0.020 . 90 10 10 MET C C 176.046 0.300 . 91 10 10 MET CA C 55.618 0.300 . 92 10 10 MET CB C 32.683 0.300 . 93 10 10 MET CG C 31.647 0.300 . 94 10 10 MET N N 122.007 0.300 . 95 11 11 VAL H H 8.219 0.020 . 96 11 11 VAL HA H 4.157 0.020 . 97 11 11 VAL HB H 2.074 0.020 . 98 11 11 VAL HG1 H 0.918 0.020 . 99 11 11 VAL HG2 H 0.918 0.020 . 100 11 11 VAL C C 175.962 0.300 . 101 11 11 VAL CA C 62.395 0.300 . 102 11 11 VAL CB C 32.836 0.300 . 103 11 11 VAL CG1 C 20.433 0.300 . 104 11 11 VAL CG2 C 20.433 0.300 . 105 11 11 VAL N N 121.733 0.300 . 106 12 12 SER H H 8.377 0.020 . 107 12 12 SER HA H 4.505 0.020 . 108 12 12 SER HB2 H 3.837 0.020 . 109 12 12 SER HG H 4.788 0.020 . 110 12 12 SER C C 174.423 0.300 . 111 12 12 SER CA C 58.197 0.300 . 112 12 12 SER CB C 63.675 0.300 . 113 12 12 SER N N 119.341 0.300 . 114 13 13 LEU H H 8.385 0.020 . 115 13 13 LEU HA H 4.389 0.020 . 116 13 13 LEU HB2 H 1.609 0.020 . 117 13 13 LEU HG H 1.657 0.020 . 118 13 13 LEU HD1 H 0.931 0.020 . 119 13 13 LEU HD2 H 0.865 0.020 . 120 13 13 LEU C C 177.346 0.300 . 121 13 13 LEU CA C 55.203 0.300 . 122 13 13 LEU CB C 42.195 0.300 . 123 13 13 LEU CG C 26.619 0.300 . 124 13 13 LEU CD1 C 24.880 0.300 . 125 13 13 LEU CD2 C 23.151 0.300 . 126 13 13 LEU N N 124.819 0.300 . 127 14 14 ILE H H 8.057 0.020 . 128 14 14 ILE HA H 4.160 0.020 . 129 14 14 ILE HB H 1.841 0.020 . 130 14 14 ILE HG12 H 1.157 0.020 . 131 14 14 ILE HG13 H 1.455 0.020 . 132 14 14 ILE HG2 H 0.889 0.020 . 133 14 14 ILE HD1 H 0.853 0.020 . 134 14 14 ILE C C 175.795 0.300 . 135 14 14 ILE CA C 61.219 0.300 . 136 14 14 ILE CB C 38.743 0.300 . 137 14 14 ILE CG1 C 27.423 0.300 . 138 14 14 ILE CG2 C 17.488 0.300 . 139 14 14 ILE CD1 C 12.947 0.300 . 140 14 14 ILE N N 120.508 0.300 . 141 15 15 ASN H H 8.467 0.020 . 142 15 15 ASN HA H 4.723 0.020 . 143 15 15 ASN HB2 H 2.735 0.020 . 144 15 15 ASN HB3 H 2.836 0.020 . 145 15 15 ASN HD21 H 6.875 0.020 . 146 15 15 ASN HD22 H 7.599 0.020 . 147 15 15 ASN C C 174.885 0.300 . 148 15 15 ASN CA C 53.235 0.300 . 149 15 15 ASN CB C 38.849 0.300 . 150 15 15 ASN N N 122.226 0.300 . 151 15 15 ASN ND2 N 112.786 0.300 . 152 16 16 GLU H H 8.338 0.020 . 153 16 16 GLU HA H 4.345 0.020 . 154 16 16 GLU HB2 H 2.082 0.020 . 155 16 16 GLU HB3 H 1.932 0.020 . 156 16 16 GLU HG2 H 2.262 0.020 . 157 16 16 GLU C C 176.481 0.300 . 158 16 16 GLU CA C 56.344 0.300 . 159 16 16 GLU CB C 30.784 0.300 . 160 16 16 GLU CG C 36.161 0.300 . 161 16 16 GLU N N 121.331 0.300 . 162 17 17 GLY H H 8.333 0.020 . 163 17 17 GLY HA2 H 3.967 0.020 . 164 17 17 GLY HA3 H 4.137 0.020 . 165 17 17 GLY C C 171.394 0.300 . 166 17 17 GLY CA C 44.175 0.300 . 167 17 17 GLY N N 108.933 0.300 . 168 18 18 PRO HA H 4.450 0.020 . 169 18 18 PRO HB2 H 2.255 0.020 . 170 18 18 PRO HB3 H 1.870 0.020 . 171 18 18 PRO HG2 H 1.995 0.020 . 172 18 18 PRO HD2 H 3.578 0.020 . 173 18 18 PRO C C 177.686 0.300 . 174 18 18 PRO CA C 62.600 0.300 . 175 18 18 PRO CB C 31.690 0.300 . 176 18 18 PRO CG C 27.108 0.300 . 177 18 18 PRO CD C 49.676 0.300 . 178 19 19 LEU H H 8.663 0.020 . 179 19 19 LEU HA H 4.207 0.020 . 180 19 19 LEU HB2 H 1.782 0.020 . 181 19 19 LEU HB3 H 1.823 0.020 . 182 19 19 LEU HG H 1.529 0.020 . 183 19 19 LEU HD1 H 0.826 0.020 . 184 19 19 LEU HD2 H 1.082 0.020 . 185 19 19 LEU C C 174.325 0.300 . 186 19 19 LEU CA C 52.810 0.300 . 187 19 19 LEU CB C 41.757 0.300 . 188 19 19 LEU CG C 26.750 0.300 . 189 19 19 LEU CD1 C 22.975 0.300 . 190 19 19 LEU CD2 C 25.929 0.300 . 191 19 19 LEU N N 122.628 0.300 . 192 20 20 PRO HA H 4.130 0.020 . 193 20 20 PRO HB2 H 1.756 0.020 . 194 20 20 PRO HB3 H 1.521 0.020 . 195 20 20 PRO HG2 H 0.677 0.020 . 196 20 20 PRO HG3 H 1.597 0.020 . 197 20 20 PRO HD2 H 2.729 0.020 . 198 20 20 PRO HD3 H 3.252 0.020 . 199 20 20 PRO CA C 61.418 0.300 . 200 20 20 PRO CB C 41.686 0.300 . 201 20 20 PRO CG C 29.488 0.300 . 202 20 20 PRO CD C 49.689 0.300 . 203 21 21 PRO HA H 4.510 0.020 . 204 21 21 PRO HB2 H 2.416 0.020 . 205 21 21 PRO HB3 H 2.081 0.020 . 206 21 21 PRO HG2 H 2.101 0.020 . 207 21 21 PRO HG3 H 2.225 0.020 . 208 21 21 PRO HD2 H 3.870 0.020 . 209 21 21 PRO HD3 H 3.650 0.020 . 210 21 21 PRO C C 178.807 0.300 . 211 21 21 PRO CA C 63.990 0.300 . 212 21 21 PRO CB C 31.690 0.300 . 213 21 21 PRO CG C 27.825 0.300 . 214 21 21 PRO CD C 49.900 0.300 . 215 22 22 GLY H H 9.100 0.020 . 216 22 22 GLY HA2 H 3.915 0.020 . 217 22 22 GLY HA3 H 4.280 0.020 . 218 22 22 GLY C C 172.180 0.300 . 219 22 22 GLY CA C 45.938 0.300 . 220 22 22 GLY N N 112.662 0.300 . 221 23 23 TRP H H 7.660 0.020 . 222 23 23 TRP HA H 6.156 0.020 . 223 23 23 TRP HB2 H 3.151 0.020 . 224 23 23 TRP HB3 H 3.270 0.020 . 225 23 23 TRP HD1 H 7.096 0.020 . 226 23 23 TRP HE1 H 10.437 0.020 . 227 23 23 TRP HE3 H 7.021 0.020 . 228 23 23 TRP HZ2 H 7.309 0.020 . 229 23 23 TRP HZ3 H 6.790 0.020 . 230 23 23 TRP HH2 H 7.057 0.020 . 231 23 23 TRP C C 177.669 0.300 . 232 23 23 TRP CA C 56.102 0.300 . 233 23 23 TRP CB C 31.993 0.300 . 234 23 23 TRP CD1 C 127.626 0.300 . 235 23 23 TRP CE3 C 132.421 0.300 . 236 23 23 TRP CZ2 C 115.653 0.300 . 237 23 23 TRP CZ3 C 120.962 0.300 . 238 23 23 TRP CH2 C 123.859 0.300 . 239 23 23 TRP N N 117.398 0.300 . 240 23 23 TRP NE1 N 130.167 0.300 . 241 24 24 GLU H H 9.394 0.020 . 242 24 24 GLU HA H 4.841 0.020 . 243 24 24 GLU HB2 H 1.944 0.020 . 244 24 24 GLU HB3 H 2.128 0.020 . 245 24 24 GLU HG2 H 2.249 0.020 . 246 24 24 GLU C C 174.306 0.300 . 247 24 24 GLU CA C 55.100 0.300 . 248 24 24 GLU CB C 35.448 0.300 . 249 24 24 GLU CG C 30.557 0.300 . 250 24 24 GLU N N 119.169 0.300 . 251 25 25 ILE H H 8.608 0.020 . 252 25 25 ILE HA H 4.267 0.020 . 253 25 25 ILE HB H 1.482 0.020 . 254 25 25 ILE HG12 H 1.083 0.020 . 255 25 25 ILE HG13 H 1.083 0.020 . 256 25 25 ILE HG2 H 0.493 0.020 . 257 25 25 ILE HD1 H 0.943 0.020 . 258 25 25 ILE C C 175.176 0.300 . 259 25 25 ILE CA C 60.990 0.300 . 260 25 25 ILE CB C 39.473 0.300 . 261 25 25 ILE CG1 C 25.980 0.300 . 262 25 25 ILE CG2 C 17.471 0.300 . 263 25 25 ILE CD1 C 13.839 0.300 . 264 25 25 ILE N N 123.103 0.300 . 265 26 26 ARG H H 8.016 0.020 . 266 26 26 ARG HA H 4.254 0.020 . 267 26 26 ARG HB2 H 1.241 0.020 . 268 26 26 ARG HB3 H -0.120 0.020 . 269 26 26 ARG HG2 H 1.216 0.020 . 270 26 26 ARG HG3 H 1.067 0.020 . 271 26 26 ARG HD2 H 3.199 0.020 . 272 26 26 ARG HD3 H 2.936 0.020 . 273 26 26 ARG C C 171.678 0.300 . 274 26 26 ARG CA C 53.060 0.300 . 275 26 26 ARG CB C 35.215 0.300 . 276 26 26 ARG CG C 27.887 0.300 . 277 26 26 ARG CD C 42.899 0.300 . 278 26 26 ARG N N 126.943 0.300 . 279 27 27 TYR H H 8.056 0.020 . 280 27 27 TYR HA H 5.469 0.020 . 281 27 27 TYR HB2 H 2.618 0.020 . 282 27 27 TYR HB3 H 2.752 0.020 . 283 27 27 TYR HD1 H 6.807 0.020 . 284 27 27 TYR HE1 H 6.670 0.020 . 285 27 27 TYR C C 178.222 0.300 . 286 27 27 TYR CA C 56.344 0.300 . 287 27 27 TYR CB C 42.195 0.300 . 288 27 27 TYR CD1 C 132.860 0.300 . 289 27 27 TYR CD2 C 132.860 0.300 . 290 27 27 TYR CE1 C 117.540 0.300 . 291 27 27 TYR CE2 C 117.540 0.300 . 292 27 27 TYR N N 114.289 0.300 . 293 28 28 THR H H 9.564 0.020 . 294 28 28 THR HA H 4.635 0.020 . 295 28 28 THR HB H 4.970 0.020 . 296 28 28 THR HG2 H 1.514 0.020 . 297 28 28 THR C C 176.916 0.300 . 298 28 28 THR CA C 60.804 0.300 . 299 28 28 THR CB C 71.807 0.300 . 300 28 28 THR CG2 C 22.299 0.300 . 301 28 28 THR N N 113.529 0.300 . 302 29 29 ALA H H 9.315 0.020 . 303 29 29 ALA HA H 4.208 0.020 . 304 29 29 ALA HB H 1.522 0.020 . 305 29 29 ALA C C 178.389 0.300 . 306 29 29 ALA CA C 54.961 0.300 . 307 29 29 ALA CB C 17.724 0.300 . 308 29 29 ALA N N 125.088 0.300 . 309 30 30 ALA H H 7.650 0.020 . 310 30 30 ALA HA H 4.459 0.020 . 311 30 30 ALA HB H 1.434 0.020 . 312 30 30 ALA C C 177.666 0.300 . 313 30 30 ALA CA C 51.746 0.300 . 314 30 30 ALA CB C 18.579 0.300 . 315 30 30 ALA N N 117.317 0.300 . 316 31 31 GLY H H 8.276 0.020 . 317 31 31 GLY HA2 H 3.681 0.020 . 318 31 31 GLY HA3 H 4.242 0.020 . 319 31 31 GLY C C 174.440 0.300 . 320 31 31 GLY CA C 45.454 0.300 . 321 31 31 GLY N N 107.844 0.300 . 322 32 32 GLU H H 7.778 0.020 . 323 32 32 GLU HA H 4.538 0.020 . 324 32 32 GLU HB2 H 2.204 0.020 . 325 32 32 GLU HG2 H 2.125 0.020 . 326 32 32 GLU C C 175.979 0.300 . 327 32 32 GLU CA C 55.597 0.300 . 328 32 32 GLU CB C 30.228 0.300 . 329 32 32 GLU CG C 36.065 0.300 . 330 32 32 GLU N N 120.074 0.300 . 331 33 33 ARG H H 8.866 0.020 . 332 33 33 ARG HA H 4.130 0.020 . 333 33 33 ARG HB2 H 1.620 0.020 . 334 33 33 ARG HB3 H 1.760 0.020 . 335 33 33 ARG HG2 H 1.621 0.020 . 336 33 33 ARG HD2 H 3.179 0.020 . 337 33 33 ARG C C 175.444 0.300 . 338 33 33 ARG CA C 56.344 0.300 . 339 33 33 ARG CB C 31.200 0.300 . 340 33 33 ARG CG C 26.422 0.300 . 341 33 33 ARG CD C 42.888 0.300 . 342 33 33 ARG N N 127.005 0.300 . 343 34 34 PHE H H 8.987 0.020 . 344 34 34 PHE HA H 4.761 0.020 . 345 34 34 PHE HB2 H 2.528 0.020 . 346 34 34 PHE HB3 H 2.936 0.020 . 347 34 34 PHE HD1 H 6.940 0.020 . 348 34 34 PHE HE1 H 6.979 0.020 . 349 34 34 PHE HZ H 6.979 0.020 . 350 34 34 PHE C C 169.687 0.300 . 351 34 34 PHE CA C 55.964 0.300 . 352 34 34 PHE CB C 40.968 0.300 . 353 34 34 PHE CD1 C 132.830 0.300 . 354 34 34 PHE CD2 C 132.825 0.300 . 355 34 34 PHE CE1 C 131.360 0.300 . 356 34 34 PHE CE2 C 131.360 0.300 . 357 34 34 PHE CZ C 129.034 0.300 . 358 34 34 PHE N N 122.393 0.300 . 359 35 35 PHE H H 9.160 0.020 . 360 35 35 PHE HA H 5.221 0.020 . 361 35 35 PHE HB2 H 3.319 0.020 . 362 35 35 PHE HD1 H 7.048 0.020 . 363 35 35 PHE HE1 H 7.113 0.020 . 364 35 35 PHE HZ H 7.154 0.020 . 365 35 35 PHE C C 174.423 0.300 . 366 35 35 PHE CA C 56.794 0.300 . 367 35 35 PHE CB C 41.828 0.300 . 368 35 35 PHE CD1 C 132.414 0.300 . 369 35 35 PHE CD2 C 132.421 0.300 . 370 35 35 PHE CE1 C 128.296 0.300 . 371 35 35 PHE CE2 C 128.296 0.300 . 372 35 35 PHE CZ C 130.642 0.300 . 373 35 35 PHE N N 115.715 0.300 . 374 36 36 VAL H H 9.300 0.020 . 375 36 36 VAL HA H 4.171 0.020 . 376 36 36 VAL HB H 1.752 0.020 . 377 36 36 VAL HG1 H 0.307 0.020 . 378 36 36 VAL HG2 H 0.645 0.020 . 379 36 36 VAL C C 173.034 0.300 . 380 36 36 VAL CA C 61.219 0.300 . 381 36 36 VAL CB C 33.987 0.300 . 382 36 36 VAL CG1 C 20.594 0.300 . 383 36 36 VAL CG2 C 21.528 0.300 . 384 36 36 VAL N N 122.603 0.300 . 385 37 37 ASP H H 8.428 0.020 . 386 37 37 ASP HA H 3.746 0.020 . 387 37 37 ASP HB2 H 1.910 0.020 . 388 37 37 ASP HB3 H 0.019 0.020 . 389 37 37 ASP C C 177.602 0.300 . 390 37 37 ASP CA C 51.177 0.300 . 391 37 37 ASP CB C 39.280 0.300 . 392 37 37 ASP N N 124.308 0.300 . 393 38 38 HIS H H 8.858 0.020 . 394 38 38 HIS HA H 4.259 0.020 . 395 38 38 HIS HB2 H 3.090 0.020 . 396 38 38 HIS HB3 H 3.295 0.020 . 397 38 38 HIS HD2 H 6.899 0.020 . 398 38 38 HIS HE1 H 7.540 0.020 . 399 38 38 HIS C C 176.979 0.300 . 400 38 38 HIS CA C 58.689 0.300 . 401 38 38 HIS CB C 29.921 0.300 . 402 38 38 HIS CD2 C 119.080 0.300 . 403 38 38 HIS CE1 C 137.870 0.300 . 404 38 38 HIS N N 122.468 0.300 . 405 39 39 ASN H H 8.371 0.020 . 406 39 39 ASN HA H 4.345 0.020 . 407 39 39 ASN HB2 H 2.661 0.020 . 408 39 39 ASN HB3 H 3.304 0.020 . 409 39 39 ASN HD21 H 7.888 0.020 . 410 39 39 ASN HD22 H 7.964 0.020 . 411 39 39 ASN C C 177.017 0.300 . 412 39 39 ASN CA C 56.102 0.300 . 413 39 39 ASN CB C 38.436 0.300 . 414 39 39 ASN N N 115.105 0.300 . 415 39 39 ASN ND2 N 118.562 0.300 . 416 40 40 THR H H 6.474 0.020 . 417 40 40 THR HA H 4.215 0.020 . 418 40 40 THR HB H 4.136 0.020 . 419 40 40 THR HG2 H 1.065 0.020 . 420 40 40 THR C C 173.636 0.300 . 421 40 40 THR CA C 60.804 0.300 . 422 40 40 THR CB C 69.848 0.300 . 423 40 40 THR CG2 C 21.192 0.300 . 424 40 40 THR N N 103.262 0.300 . 425 41 41 ARG H H 7.310 0.020 . 426 41 41 ARG HA H 4.353 0.020 . 427 41 41 ARG HB2 H 2.078 0.020 . 428 41 41 ARG HB3 H 1.808 0.020 . 429 41 41 ARG HG2 H 1.735 0.020 . 430 41 41 ARG HG3 H 1.632 0.020 . 431 41 41 ARG HD2 H 3.180 0.020 . 432 41 41 ARG C C 173.737 0.300 . 433 41 41 ARG CA C 56.586 0.300 . 434 41 41 ARG CB C 30.601 0.300 . 435 41 41 ARG CG C 27.125 0.300 . 436 41 41 ARG CD C 43.345 0.300 . 437 41 41 ARG N N 118.319 0.300 . 438 42 42 ARG H H 7.283 0.020 . 439 42 42 ARG HA H 4.880 0.020 . 440 42 42 ARG HB2 H 1.660 0.020 . 441 42 42 ARG HB3 H 1.520 0.020 . 442 42 42 ARG HG2 H 1.456 0.020 . 443 42 42 ARG HD2 H 3.154 0.020 . 444 42 42 ARG C C 174.691 0.300 . 445 42 42 ARG CA C 54.547 0.300 . 446 42 42 ARG CB C 34.970 0.300 . 447 42 42 ARG CG C 26.820 0.300 . 448 42 42 ARG CD C 42.805 0.300 . 449 42 42 ARG N N 116.680 0.300 . 450 43 43 THR H H 8.081 0.020 . 451 43 43 THR HA H 5.464 0.020 . 452 43 43 THR HB H 4.142 0.020 . 453 43 43 THR HG2 H 1.246 0.020 . 454 43 43 THR C C 173.904 0.300 . 455 43 43 THR CA C 58.764 0.300 . 456 43 43 THR CB C 71.500 0.300 . 457 43 43 THR CG2 C 23.099 0.300 . 458 43 43 THR N N 109.823 0.300 . 459 44 44 THR H H 9.200 0.020 . 460 44 44 THR HA H 4.723 0.020 . 461 44 44 THR HB H 4.475 0.020 . 462 44 44 THR HG2 H 1.569 0.020 . 463 44 44 THR C C 172.448 0.300 . 464 44 44 THR CA C 60.043 0.300 . 465 44 44 THR CB C 68.891 0.300 . 466 44 44 THR CG2 C 19.077 0.300 . 467 44 44 THR N N 114.236 0.300 . 468 45 45 PHE H H 9.362 0.020 . 469 45 45 PHE HA H 5.100 0.020 . 470 45 45 PHE HB2 H 3.020 0.020 . 471 45 45 PHE HB3 H 3.622 0.020 . 472 45 45 PHE HD1 H 7.688 0.020 . 473 45 45 PHE HE1 H 6.970 0.020 . 474 45 45 PHE HZ H 6.972 0.020 . 475 45 45 PHE C C 175.962 0.300 . 476 45 45 PHE CA C 60.285 0.300 . 477 45 45 PHE CB C 39.396 0.300 . 478 45 45 PHE CD1 C 131.610 0.300 . 479 45 45 PHE CD2 C 132.566 0.300 . 480 45 45 PHE CE1 C 132.000 0.300 . 481 45 45 PHE CE2 C 131.240 0.300 . 482 45 45 PHE CZ C 128.491 0.300 . 483 45 45 PHE N N 125.313 0.300 . 484 46 46 GLU H H 8.984 0.020 . 485 46 46 GLU HA H 4.202 0.020 . 486 46 46 GLU HB2 H 1.944 0.020 . 487 46 46 GLU HG2 H 2.208 0.020 . 488 46 46 GLU HG3 H 2.089 0.020 . 489 46 46 GLU C C 174.071 0.300 . 490 46 46 GLU CA C 56.379 0.300 . 491 46 46 GLU CB C 29.921 0.300 . 492 46 46 GLU CG C 35.803 0.300 . 493 46 46 GLU N N 123.307 0.300 . 494 47 47 ASP H H 8.136 0.020 . 495 47 47 ASP HA H 4.202 0.020 . 496 47 47 ASP HB2 H 2.643 0.020 . 497 47 47 ASP HB3 H 2.317 0.020 . 498 47 47 ASP C C 175.360 0.300 . 499 47 47 ASP CA C 50.329 0.300 . 500 47 47 ASP CB C 41.889 0.300 . 501 47 47 ASP N N 128.461 0.300 . 502 48 48 PRO HA H 4.290 0.020 . 503 48 48 PRO HB3 H 1.814 0.020 . 504 48 48 PRO HG2 H 1.985 0.020 . 505 48 48 PRO HD2 H 3.727 0.020 . 506 48 48 PRO HD3 H 3.807 0.020 . 507 48 48 PRO C C 176.916 0.300 . 508 48 48 PRO CA C 63.450 0.300 . 509 48 48 PRO CB C 31.690 0.300 . 510 48 48 PRO CG C 27.221 0.300 . 511 48 48 PRO CD C 50.390 0.300 . 512 49 49 ARG H H 8.255 0.020 . 513 49 49 ARG HA H 4.255 0.020 . 514 49 49 ARG HB2 H 1.740 0.020 . 515 49 49 ARG HB3 H 1.840 0.020 . 516 49 49 ARG HG2 H 1.614 0.020 . 517 49 49 ARG HD2 H 3.179 0.020 . 518 49 49 ARG C C 176.498 0.300 . 519 49 49 ARG CA C 56.068 0.300 . 520 49 49 ARG CB C 30.382 0.300 . 521 49 49 ARG CG C 26.820 0.300 . 522 49 49 ARG CD C 43.100 0.300 . 523 49 49 ARG N N 120.181 0.300 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CARA $CYANA $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $Labelled_WW4 $Labelled_Notch stop_ _Sample_conditions_label $Standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'L/PPxY motif' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 101 1 GLY HA2 H 3.995 0.020 . 2 101 1 GLY CA C 43.390 0.300 . 3 102 2 PRO HA H 4.467 0.020 . 4 102 2 PRO HB2 H 2.300 0.020 . 5 102 2 PRO HB3 H 1.931 0.020 . 6 102 2 PRO HG2 H 2.002 0.020 . 7 102 2 PRO HD2 H 3.574 0.020 . 8 102 2 PRO C C 177.557 0.300 . 9 102 2 PRO CA C 63.110 0.300 . 10 102 2 PRO CB C 32.150 0.300 . 11 102 2 PRO CG C 26.886 0.300 . 12 102 2 PRO CD C 49.433 0.300 . 13 103 3 LEU H H 8.552 0.020 . 14 103 3 LEU HA H 4.338 0.020 . 15 103 3 LEU HB2 H 1.602 0.020 . 16 103 3 LEU HB3 H 1.681 0.020 . 17 103 3 LEU HG H 1.638 0.020 . 18 103 3 LEU HD1 H 0.892 0.020 . 19 103 3 LEU HD2 H 0.945 0.020 . 20 103 3 LEU C C 178.813 0.300 . 21 103 3 LEU CA C 55.419 0.300 . 22 103 3 LEU CB C 42.206 0.300 . 23 103 3 LEU CG C 26.747 0.300 . 24 103 3 LEU CD1 C 23.482 0.300 . 25 103 3 LEU CD2 C 24.550 0.300 . 26 103 3 LEU N N 122.511 0.300 . 27 104 4 GLY H H 8.428 0.020 . 28 104 4 GLY HA2 H 3.954 0.020 . 29 104 4 GLY C C 172.941 0.300 . 30 104 4 GLY CA C 45.000 0.300 . 31 104 4 GLY N N 109.901 0.300 . 32 105 5 SER H H 8.219 0.020 . 33 105 5 SER HA H 4.778 0.020 . 34 105 5 SER HB2 H 3.869 0.020 . 35 105 5 SER HB3 H 3.837 0.020 . 36 105 5 SER C C 171.585 0.300 . 37 105 5 SER CA C 56.405 0.300 . 38 105 5 SER CB C 63.396 0.300 . 39 105 5 SER N N 116.901 0.300 . 40 106 6 PRO HA H 4.466 0.020 . 41 106 6 PRO HB2 H 2.295 0.020 . 42 106 6 PRO HG2 H 2.020 0.020 . 43 106 6 PRO HD2 H 3.715 0.020 . 44 106 6 PRO HD3 H 3.812 0.020 . 45 106 6 PRO C C 177.173 0.300 . 46 106 6 PRO CA C 63.182 0.300 . 47 106 6 PRO CB C 32.193 0.300 . 48 106 6 PRO CG C 27.156 0.300 . 49 106 6 PRO CD C 50.767 0.300 . 50 107 7 ASN H H 8.579 0.020 . 51 107 7 ASN HA H 4.762 0.020 . 52 107 7 ASN HB2 H 2.782 0.020 . 53 107 7 ASN HB3 H 2.873 0.020 . 54 107 7 ASN HD21 H 6.960 0.020 . 55 107 7 ASN HD22 H 7.634 0.020 . 56 107 7 ASN C C 175.568 0.300 . 57 107 7 ASN CA C 53.280 0.300 . 58 107 7 ASN CB C 38.447 0.300 . 59 107 7 ASN N N 118.867 0.300 . 60 107 7 ASN ND2 N 113.000 0.300 . 61 108 8 THR H H 8.173 0.020 . 62 108 8 THR HA H 4.334 0.020 . 63 108 8 THR HB H 4.306 0.020 . 64 108 8 THR HG2 H 1.201 0.020 . 65 108 8 THR C C 174.872 0.300 . 66 108 8 THR CA C 62.200 0.300 . 67 108 8 THR CB C 69.735 0.300 . 68 108 8 THR CG2 C 21.498 0.300 . 69 108 8 THR N N 114.072 0.300 . 70 109 9 GLY H H 8.441 0.020 . 71 109 9 GLY HA2 H 3.963 0.020 . 72 109 9 GLY C C 172.824 0.300 . 73 109 9 GLY CA C 45.173 0.300 . 74 109 9 GLY N N 111.100 0.300 . 75 110 10 ALA H H 8.166 0.020 . 76 110 10 ALA HA H 4.319 0.020 . 77 110 10 ALA HB H 1.399 0.020 . 78 110 10 ALA C C 178.592 0.300 . 79 110 10 ALA CA C 52.279 0.300 . 80 110 10 ALA CB C 19.326 0.300 . 81 110 10 ALA N N 123.854 0.300 . 82 111 11 LYS H H 8.382 0.020 . 83 111 11 LYS HA H 4.334 0.020 . 84 111 11 LYS HB2 H 1.838 0.020 . 85 111 11 LYS HB3 H 1.751 0.020 . 86 111 11 LYS HG2 H 1.465 0.020 . 87 111 11 LYS HG3 H 1.390 0.020 . 88 111 11 LYS HD2 H 1.602 0.020 . 89 111 11 LYS HZ H 2.810 0.020 . 90 111 11 LYS C C 176.197 0.300 . 91 111 11 LYS CA C 56.454 0.300 . 92 111 11 LYS CB C 33.077 0.300 . 93 111 11 LYS CG C 24.869 0.300 . 94 111 11 LYS CD C 29.049 0.300 . 95 111 11 LYS CE C 41.612 0.300 . 96 111 11 LYS N N 121.360 0.300 . 97 112 12 GLN H H 8.461 0.020 . 98 112 12 GLN HA H 4.864 0.020 . 99 112 12 GLN HB2 H 1.798 0.020 . 100 112 12 GLN HB3 H 2.112 0.020 . 101 112 12 GLN HG2 H 2.394 0.020 . 102 112 12 GLN HE21 H 6.900 0.020 . 103 112 12 GLN HE22 H 7.482 0.020 . 104 112 12 GLN C C 172.357 0.300 . 105 112 12 GLN CA C 52.969 0.300 . 106 112 12 GLN CB C 29.620 0.300 . 107 112 12 GLN CG C 33.237 0.300 . 108 112 12 GLN N N 121.744 0.300 . 109 112 12 GLN NE2 N 112.700 0.300 . 110 113 13 PRO HA H 4.064 0.020 . 111 113 13 PRO HB2 H 0.965 0.020 . 112 113 13 PRO HG2 H 1.351 0.020 . 113 113 13 PRO HG3 H 0.576 0.020 . 114 113 13 PRO HD2 H 3.338 0.020 . 115 113 13 PRO CA C 60.910 0.300 . 116 113 13 PRO CB C 28.521 0.300 . 117 113 13 PRO CG C 25.608 0.300 . 118 113 13 PRO CD C 49.596 0.300 . 119 114 14 PRO HA H 4.140 0.020 . 120 114 14 PRO HB2 H 2.179 0.020 . 121 114 14 PRO HG2 H 1.515 0.020 . 122 114 14 PRO HG3 H 1.680 0.020 . 123 114 14 PRO HD2 H 2.983 0.020 . 124 114 14 PRO C C 174.680 0.300 . 125 114 14 PRO CA C 62.730 0.300 . 126 114 14 PRO CB C 31.679 0.300 . 127 114 14 PRO CG C 27.592 0.300 . 128 114 14 PRO CD C 48.706 0.300 . 129 115 15 SER H H 8.788 0.020 . 130 115 15 SER HA H 4.189 0.020 . 131 115 15 SER HB2 H 3.985 0.020 . 132 115 15 SER HB3 H 4.174 0.020 . 133 115 15 SER C C 174.513 0.300 . 134 115 15 SER CA C 57.834 0.300 . 135 115 15 SER CB C 64.458 0.300 . 136 115 15 SER N N 118.675 0.300 . 137 116 16 TYR H H 9.240 0.020 . 138 116 16 TYR HA H 3.586 0.020 . 139 116 16 TYR HB2 H 2.748 0.020 . 140 116 16 TYR HB3 H 2.598 0.020 . 141 116 16 TYR HD1 H 6.605 0.020 . 142 116 16 TYR HD2 H 6.615 0.020 . 143 116 16 TYR HE1 H 6.362 0.020 . 144 116 16 TYR HE2 H 6.372 0.020 . 145 116 16 TYR C C 177.825 0.300 . 146 116 16 TYR CA C 63.492 0.300 . 147 116 16 TYR CB C 39.119 0.300 . 148 116 16 TYR CD1 C 132.747 0.300 . 149 116 16 TYR CD2 C 132.707 0.300 . 150 116 16 TYR CE1 C 118.173 0.300 . 151 116 16 TYR CE2 C 118.173 0.300 . 152 116 16 TYR N N 124.045 0.300 . 153 117 17 GLU H H 8.742 0.020 . 154 117 17 GLU HA H 3.835 0.020 . 155 117 17 GLU HB2 H 1.977 0.020 . 156 117 17 GLU HG2 H 2.340 0.020 . 157 117 17 GLU HG3 H 2.446 0.020 . 158 117 17 GLU C C 179.079 0.300 . 159 117 17 GLU CA C 59.588 0.300 . 160 117 17 GLU CB C 28.778 0.300 . 161 117 17 GLU CG C 37.194 0.300 . 162 117 17 GLU N N 115.655 0.300 . 163 118 18 ASP H H 7.597 0.020 . 164 118 18 ASP HA H 4.463 0.020 . 165 118 18 ASP HB2 H 2.646 0.020 . 166 118 18 ASP HB3 H 2.802 0.020 . 167 118 18 ASP C C 178.829 0.300 . 168 118 18 ASP CA C 56.212 0.300 . 169 118 18 ASP CB C 40.518 0.300 . 170 118 18 ASP N N 117.908 0.300 . 171 119 19 CYS H H 7.761 0.020 . 172 119 19 CYS HA H 4.370 0.020 . 173 119 19 CYS HB2 H 2.897 0.020 . 174 119 19 CYS HB3 H 2.551 0.020 . 175 119 19 CYS C C 174.619 0.300 . 176 119 19 CYS CA C 60.666 0.300 . 177 119 19 CYS CB C 27.380 0.300 . 178 119 19 CYS N N 116.086 0.300 . 179 120 20 ILE H H 7.187 0.020 . 180 120 20 ILE HA H 4.277 0.020 . 181 120 20 ILE HB H 1.892 0.020 . 182 120 20 ILE HG12 H 1.038 0.020 . 183 120 20 ILE HG13 H 1.038 0.020 . 184 120 20 ILE HG2 H 0.617 0.020 . 185 120 20 ILE HD1 H 0.738 0.020 . 186 120 20 ILE CA C 60.666 0.300 . 187 120 20 ILE CB C 37.712 0.300 . 188 120 20 ILE CG1 C 25.728 0.300 . 189 120 20 ILE CG2 C 17.223 0.300 . 190 120 20 ILE CD1 C 12.794 0.300 . 191 120 20 ILE N N 115.904 0.300 . 192 121 21 LYS H H 7.322 0.020 . 193 121 21 LYS HA H 4.072 0.020 . 194 121 21 LYS HB2 H 1.763 0.020 . 195 121 21 LYS HG2 H 1.412 0.020 . 196 121 21 LYS HD2 H 1.657 0.020 . 197 121 21 LYS HZ H 2.975 0.020 . 198 121 21 LYS CA C 57.972 0.300 . 199 121 21 LYS CB C 33.321 0.300 . 200 121 21 LYS CG C 24.487 0.300 . 201 121 21 LYS CD C 29.141 0.300 . 202 121 21 LYS CE C 42.106 0.300 . 203 121 21 LYS N N 128.361 0.300 . stop_ save_