data_6890 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Determinants for High Affinity Binding in a Nedd4 WW3* Domain - Comm PY Motif Complex ; _BMRB_accession_number 6890 _BMRB_flat_file_name bmr6890.str _Entry_type original _Submission_date 2005-11-09 _Accession_date 2005-11-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts (1H, 15N and 13C for dNedd4 WW3* and 1H for Comm LPSY) are reported in this deposition' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kanelis Voula . . 2 Bruce M. Christine . 3 Skrynnikov Nikolai R. . 4 Rotin Daniela . . 5 Forman-Kay Julie D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 151 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-27 original author . stop_ _Original_release_date 2006-04-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full 'Kanelis, V. Bruce, M.C., Skrynnikov, N.R., Rotin, D. and Forman-Kay, J.D.' _Citation_title 'Structural Determinants for High-Affinity Binding in a Nedd4 WW3* Domain-Comm PY Motif Complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16531238 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kanelis Voula . . 2 Bruce M. C. . 3 Skrynnikov Nikolai R. . 4 Rotin D. . . 5 Forman-Kay Julie D. . stop_ _Journal_abbreviation 'Structure (Cambridge MA U.S.)' _Journal_volume 14 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 543 _Page_last 553 _Year 2006 _Details . loop_ _Keyword Commissureless Nedd4 'PY Motif' 'WW domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dNedd4 WW3* Domain - Comm PY Motif Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dNedd4 WW3* domain' $WW3 'Comm LPSY peptide' $PEP stop_ _System_molecular_weight 6358.8 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WW3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dNedd4 WW3* domain' _Molecular_mass 5155.4 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GPLGSGEEEPLPPRWSMQVA PNGRTFFIDHASRRTTWIDP RNGRAS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 450 GLY 2 451 PRO 3 452 LEU 4 453 GLY 5 454 SER 6 455 GLY 7 456 GLU 8 457 GLU 9 458 GLU 10 459 PRO 11 460 LEU 12 461 PRO 13 462 PRO 14 463 ARG 15 464 TRP 16 465 SER 17 466 MET 18 467 GLN 19 468 VAL 20 469 ALA 21 470 PRO 22 471 ASN 23 472 GLY 24 473 ARG 25 474 THR 26 475 PHE 27 476 PHE 28 477 ILE 29 478 ASP 30 479 HIS 31 480 ALA 32 481 SER 33 482 ARG 34 483 ARG 35 484 THR 36 485 THR 37 486 TRP 38 487 ILE 39 488 ASP 40 489 PRO 41 490 ARG 42 491 ASN 43 492 GLY 44 493 ARG 45 494 ALA 46 495 SER 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 2EZ5 "Solution Structure Of The Dnedd4 Ww3 Domain- Comm Lpsy Peptide Complex" 100.00 46 100.00 100.00 2.39e-18 GB ABG02151 "IP05105p [Drosophila melanogaster]" 89.13 270 100.00 100.00 1.10e-16 GB ACN62428 "MIP03063p [Drosophila melanogaster]" 89.13 488 100.00 100.00 1.28e-16 GB EDW39553 "GL11879 [Drosophila persimilis]" 89.13 1027 97.56 97.56 6.63e-16 GB EDX10868 "GD14716 [Drosophila simulans]" 89.13 700 100.00 100.00 1.32e-16 REF XP_002028338 "GL11879 [Drosophila persimilis]" 89.13 1027 97.56 97.56 6.63e-16 REF XP_002085283 "GD14716 [Drosophila simulans]" 89.13 700 100.00 100.00 1.32e-16 stop_ save_ save_PEP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Comm LPSY Peptide' _Molecular_mass 1203.4 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence TGLPSYDEALH loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 227 THR 2 228 GLY 3 229 LEU 4 230 PRO 5 231 SER 6 232 TYR 7 233 ASP 8 234 GLU 9 235 ALA 10 236 LEU 11 237 HIS 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 $WW3 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster $PEP 'Fruit fly' 7227 Eukaryota Metazoa 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 _Variant _Vector_name $WW3 'recombinant technology' 'E. coli' . . BL21 (DE3) . $PEP 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1.1 mM '[U-15N; U-13C]' $PEP 1.1 mM . 'Na phos' 10 mM . NaCl 20 mM . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1.1 mM '[U-15N; U-13C]' $PEP 1.1 mM . 'Na phos' 10 mM . NaCl 20 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1.0 mM '[U-15N; U-13C]' $PEP 1.4 mM . 'Na phos' 10 mM . NaCl 20 mM . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW3 1.0 mM '[U-15N; U-13C]' $PEP 1.4 mM . 'Na phos' 10 mM . NaCl 20 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe/NMRDraw _Version 2.3 _Details ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes." J Biomol NMR. 1995 6(3):277-93. ; save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.2.2 _Details 'Johnson, B.A. and Blevins, R.A. (1994). "NMRView: a computer program for the visualization and analysis of NMR data." J. Biomol. NMR 4, 603-614.' save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_HNCaCb_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCaCb _Sample_label . save_ save_(Hb)CbCa(CO)NNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)CbCa(CO)NNH _Sample_label . save_ save_CCC-TOCSY-NNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label . save_ save_HCC-TOCSY-NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label . save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HMBC_8 _Saveframe_category NMR_applied_experiment _Experiment_name HMBC _Sample_label . save_ save_(Hb)Cb(CgCd)Hd_9 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCd)Hd _Sample_label . save_ save_(Hb)Cb(CgCdCe)He_10 _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCdCe)He _Sample_label . save_ save_13C_F1-filtered,_F3-edited_NOESY-HSQC,_250_ms_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' _Sample_label . save_ save_13C/15N-edited_NOESY-HSQC,_175_ms_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-edited NOESY-HSQC, 175 ms' _Sample_label . save_ save_13C/15N_F1,F2-filtered_NOESY,_140_ms_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N F1,F2-filtered NOESY, 140 ms' _Sample_label . save_ save_13C/15N_F1,F2-filtered_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N F1,F2-filtered TOCSY' _Sample_label . save_ save_13C/15N_F1,F2-filtered_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N F1,F2-filtered COSY' _Sample_label . save_ save_15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCaCb _Saveframe_category NMR_applied_experiment _Experiment_name HNCaCb _BMRB_pulse_sequence_accession_number . _Details . save_ save_(Hb)CbCa(CO)NNH _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)CbCa(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCC-TOCSY-NNH _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCC-TOCSY-NNH _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HMBC _Saveframe_category NMR_applied_experiment _Experiment_name HMBC _BMRB_pulse_sequence_accession_number . _Details . save_ save_(Hb)Cb(CgCd)Hd _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCd)Hd _BMRB_pulse_sequence_accession_number . _Details . save_ save_(Hb)Cb(CgCdCe)He _Saveframe_category NMR_applied_experiment _Experiment_name (Hb)Cb(CgCdCe)He _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_F1-filtered_F3-edited_NOESY-HSQC_250_ms _Saveframe_category NMR_applied_experiment _Experiment_name '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-15N-edited_NOESY-HSQC_175_ms _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-edited NOESY-HSQC, 175 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-15N_F1-F2-filtered_NOESY_140_ms _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N F1,F2-filtered NOESY, 140 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-15N_F1-F2-filtered_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N F1,F2-filtered TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-15N_F1-F2-filtered_COSY _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N F1,F2-filtered COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1_and_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 288 0.5 K stop_ save_ save_conditions_2_and_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.0 0.1 pH temperature 288 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 DSS C 13 'beta carbon' ppm 43.00 internal indirect . . . 1.0 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 nitrogen ppm 118.93 internal indirect . . . 1.0 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_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $conditions_1_and_conditions_3 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'dNedd4 WW3* domain' _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 1 450 1 GLY HA2 H 3.95 0.02 2 2 450 1 GLY CA C 43.05 0.30 1 3 451 2 PRO HA H 4.45 0.02 1 4 451 2 PRO HB2 H 2.29 0.02 2 5 451 2 PRO HB3 H 1.92 0.02 2 6 451 2 PRO HG2 H 1.99 0.02 2 7 451 2 PRO HD2 H 3.55 0.02 2 8 451 2 PRO CA C 62.60 0.30 1 9 451 2 PRO CB C 31.96 0.30 1 10 451 2 PRO CG C 26.74 0.30 1 11 451 2 PRO CD C 49.20 0.30 1 12 452 3 LEU H H 8.61 0.02 1 13 452 3 LEU HA H 4.33 0.02 1 14 452 3 LEU HB2 H 1.66 0.02 2 15 452 3 LEU HB3 H 1.58 0.02 2 16 452 3 LEU HG H 1.64 0.02 1 17 452 3 LEU HD1 H 0.91 0.02 2 18 452 3 LEU HD2 H 0.86 0.02 2 19 452 3 LEU CA C 54.96 0.30 1 20 452 3 LEU CB C 41.78 0.30 1 21 452 3 LEU CG C 26.67 0.30 1 22 452 3 LEU CD1 C 24.55 0.30 2 23 452 3 LEU CD2 C 23.13 0.30 2 24 452 3 LEU N N 122.53 0.30 1 25 453 4 GLY H H 8.54 0.02 1 26 453 4 GLY HA2 H 3.95 0.02 2 27 453 4 GLY HA3 H 4.00 0.02 2 28 453 4 GLY CA C 44.84 0.30 1 29 453 4 GLY N N 110.62 0.30 1 30 454 5 SER H H 8.36 0.02 1 31 454 5 SER HA H 4.43 0.02 1 32 454 5 SER HB2 H 3.91 0.02 2 33 454 5 SER HB3 H 3.85 0.02 2 34 454 5 SER CA C 58.13 0.30 1 35 454 5 SER CB C 63.47 0.30 1 36 454 5 SER N N 115.96 0.30 1 37 455 6 GLY H H 8.63 0.02 1 38 455 6 GLY HA2 H 3.94 0.02 2 39 455 6 GLY HA3 H 4.00 0.02 2 40 455 6 GLY CA C 44.95 0.30 1 41 455 6 GLY N N 111.54 0.30 1 42 456 7 GLU H H 8.22 0.02 1 43 456 7 GLU HA H 4.25 0.02 1 44 456 7 GLU HB2 H 2.03 0.02 2 45 456 7 GLU HB3 H 1.87 0.02 2 46 456 7 GLU HG2 H 2.21 0.02 2 47 456 7 GLU CA C 55.82 0.30 1 48 456 7 GLU CB C 29.57 0.30 1 49 456 7 GLU CG C 35.86 0.30 1 50 456 7 GLU N N 120.50 0.30 1 51 457 8 GLU H H 8.48 0.02 1 52 457 8 GLU HA H 4.24 0.02 1 53 457 8 GLU HB2 H 1.98 0.02 2 54 457 8 GLU HB3 H 1.87 0.02 2 55 457 8 GLU HG2 H 2.21 0.02 2 56 457 8 GLU CA C 55.73 0.30 1 57 457 8 GLU CB C 30.15 0.30 1 58 457 8 GLU CG C 35.84 0.30 1 59 457 8 GLU N N 121.96 0.30 1 60 458 9 GLU H H 8.52 0.02 1 61 458 9 GLU HA H 4.48 0.02 1 62 458 9 GLU HB2 H 1.85 0.02 2 63 458 9 GLU HB3 H 1.95 0.02 2 64 458 9 GLU HG2 H 2.27 0.02 2 65 458 9 GLU CA C 53.77 0.30 1 66 458 9 GLU CB C 29.55 0.30 1 67 458 9 GLU CG C 35.16 0.30 1 68 458 9 GLU N N 125.03 0.30 1 69 459 10 PRO HA H 4.45 0.02 1 70 459 10 PRO HB2 H 2.28 0.02 2 71 459 10 PRO HB3 H 1.90 0.02 2 72 459 10 PRO HG2 H 1.98 0.02 2 73 459 10 PRO HD2 H 3.78 0.02 2 74 459 10 PRO HD3 H 3.66 0.02 2 75 459 10 PRO CA C 62.09 0.30 1 76 459 10 PRO CB C 31.72 0.30 1 77 459 10 PRO CG C 26.91 0.30 1 78 459 10 PRO CD C 50.20 0.30 1 79 460 11 LEU H H 8.55 0.02 1 80 460 11 LEU HA H 4.13 0.02 1 81 460 11 LEU HB2 H 1.76 0.02 2 82 460 11 LEU HB3 H 1.47 0.02 2 83 460 11 LEU HG H 1.80 0.02 1 84 460 11 LEU HD1 H 1.05 0.02 2 85 460 11 LEU HD2 H 0.86 0.02 2 86 460 11 LEU CA C 53.05 0.30 1 87 460 11 LEU CB C 40.78 0.30 1 88 460 11 LEU CG C 27.31 0.30 1 89 460 11 LEU CD1 C 25.78 0.30 1 90 460 11 LEU CD2 C 23.20 0.30 1 91 460 11 LEU N N 121.58 0.30 1 92 461 12 PRO HA H 4.73 0.02 1 93 461 12 PRO HB2 H 2.45 0.02 2 94 461 12 PRO HB3 H 1.95 0.02 2 95 461 12 PRO HG2 H 1.65 0.02 2 96 461 12 PRO HG3 H 1.37 0.02 2 97 461 12 PRO HD2 H 3.30 0.02 2 98 461 12 PRO HD3 H 2.87 0.02 2 99 461 12 PRO CA C 61.09 0.30 1 100 461 12 PRO CB C 29.57 0.30 1 101 461 12 PRO CG C 26.84 0.30 1 102 461 12 PRO CD C 49.66 0.30 1 103 462 13 PRO HA H 4.45 0.02 1 104 462 13 PRO HB2 H 2.42 0.02 2 105 462 13 PRO HB3 H 1.92 0.02 2 106 462 13 PRO HG2 H 2.15 0.02 2 107 462 13 PRO HG3 H 2.08 0.02 2 108 462 13 PRO HD2 H 3.88 0.02 2 109 462 13 PRO HD3 H 3.61 0.02 2 110 462 13 PRO CA C 63.47 0.30 1 111 462 13 PRO CB C 31.73 0.30 1 112 462 13 PRO CG C 27.53 0.30 1 113 462 13 PRO CD C 49.84 0.30 1 114 463 14 ARG H H 8.91 0.02 1 115 463 14 ARG HA H 4.02 0.02 1 116 463 14 ARG HB2 H 2.38 0.02 2 117 463 14 ARG HB3 H 2.02 0.02 2 118 463 14 ARG HG2 H 1.65 0.02 2 119 463 14 ARG HG3 H 1.48 0.02 2 120 463 14 ARG HD2 H 3.17 0.02 2 121 463 14 ARG CA C 57.52 0.30 1 122 463 14 ARG CB C 26.59 0.30 1 123 463 14 ARG CG C 26.80 0.30 1 124 463 14 ARG CD C 42.97 0.30 1 125 463 14 ARG N N 113.42 0.30 1 126 464 15 TRP H H 7.93 0.02 1 127 464 15 TRP HA H 6.25 0.02 1 128 464 15 TRP HB2 H 3.32 0.02 2 129 464 15 TRP HB3 H 3.23 0.02 2 130 464 15 TRP HD1 H 7.30 0.02 1 131 464 15 TRP HE1 H 10.11 0.02 1 132 464 15 TRP HE3 H 7.55 0.02 1 133 464 15 TRP HZ2 H 7.41 0.02 1 134 464 15 TRP HZ3 H 6.84 0.02 1 135 464 15 TRP HH2 H 7.12 0.02 1 136 464 15 TRP CA C 56.05 0.30 1 137 464 15 TRP CB C 32.23 0.30 1 138 464 15 TRP CD1 C 126.69 0.30 1 139 464 15 TRP CE3 C 119.62 0.30 1 140 464 15 TRP CZ2 C 114.19 0.30 1 141 464 15 TRP CZ3 C 120.26 0.30 1 142 464 15 TRP CH2 C 123.00 0.30 1 143 464 15 TRP N N 117.25 0.30 1 144 464 15 TRP NE1 N 129.88 0.30 1 145 465 16 SER H H 9.62 0.02 1 146 465 16 SER HA H 4.96 0.02 1 147 465 16 SER HB2 H 4.03 0.02 2 148 465 16 SER HB3 H 3.91 0.02 2 149 465 16 SER CA C 57.34 0.30 1 150 465 16 SER CB C 65.60 0.30 1 151 465 16 SER N N 115.86 0.30 1 152 466 17 MET H H 8.69 0.02 1 153 466 17 MET HA H 5.10 0.02 1 154 466 17 MET HB2 H 1.89 0.02 2 155 466 17 MET HB3 H 1.67 0.02 2 156 466 17 MET HG2 H 2.27 0.02 2 157 466 17 MET HG3 H 2.16 0.02 2 158 466 17 MET HE H 2.08 0.02 1 159 466 17 MET CA C 54.06 0.30 1 160 466 17 MET CB C 36.36 0.30 1 161 466 17 MET CG C 30.52 0.30 1 162 466 17 MET CE C 17.07 0.30 1 163 466 17 MET N N 119.11 0.30 1 164 467 18 GLN H H 8.06 0.02 1 165 467 18 GLN HA H 4.30 0.02 1 166 467 18 GLN HB2 H 1.33 0.02 2 167 467 18 GLN HB3 H 1.11 0.02 2 168 467 18 GLN HG2 H 2.11 0.02 2 169 467 18 GLN HG3 H 2.07 0.02 2 170 467 18 GLN HE21 H 7.54 0.02 2 171 467 18 GLN HE22 H 7.30 0.02 2 172 467 18 GLN CA C 54.00 0.30 1 173 467 18 GLN CB C 33.39 0.30 1 174 467 18 GLN CG C 34.68 0.30 1 175 467 18 GLN N N 122.79 0.30 1 176 467 18 GLN NE2 N 111.38 0.30 1 177 468 19 VAL H H 8.33 0.02 1 178 468 19 VAL HA H 4.43 0.02 1 179 468 19 VAL HB H 1.88 0.02 1 180 468 19 VAL HG1 H 0.97 0.02 2 181 468 19 VAL HG2 H 0.88 0.02 2 182 468 19 VAL CA C 61.98 0.30 1 183 468 19 VAL CB C 32.21 0.30 1 184 468 19 VAL CG1 C 20.90 0.30 2 185 468 19 VAL CG2 C 21.19 0.30 2 186 468 19 VAL N N 121.02 0.30 1 187 469 20 ALA H H 9.39 0.02 1 188 469 20 ALA HA H 4.75 0.02 1 189 469 20 ALA HB H 1.88 0.02 1 190 469 20 ALA CA C 51.46 0.30 1 191 469 20 ALA CB C 16.97 0.30 1 192 469 20 ALA N N 131.53 0.30 1 193 470 21 PRO HA H 4.36 0.02 1 194 470 21 PRO HB2 H 2.42 0.02 2 195 470 21 PRO HB3 H 1.92 0.02 2 196 470 21 PRO HG2 H 2.15 0.02 2 197 470 21 PRO HG3 H 2.08 0.02 2 198 470 21 PRO HD2 H 3.89 0.02 2 199 470 21 PRO CA C 65.32 0.30 1 200 470 21 PRO CB C 31.23 0.30 1 201 470 21 PRO CG C 27.66 0.30 1 202 470 21 PRO CD C 50.07 0.30 1 203 471 22 ASN H H 8.05 0.02 1 204 471 22 ASN HA H 4.49 0.02 1 205 471 22 ASN HB2 H 3.22 0.02 2 206 471 22 ASN HB3 H 2.89 0.02 2 207 471 22 ASN HD21 H 7.54 0.02 2 208 471 22 ASN HD22 H 5.53 0.02 2 209 471 22 ASN CA C 52.26 0.30 1 210 471 22 ASN CB C 36.62 0.30 1 211 471 22 ASN N N 112.38 0.30 1 212 471 22 ASN ND2 N 105.37 0.30 1 213 472 23 GLY H H 8.71 0.02 1 214 472 23 GLY HA2 H 4.29 0.02 2 215 472 23 GLY HA3 H 3.54 0.02 2 216 472 23 GLY CA C 44.67 0.30 1 217 472 23 GLY N N 109.03 0.30 1 218 473 24 ARG H H 8.11 0.02 1 219 473 24 ARG HA H 4.47 0.02 1 220 473 24 ARG HB2 H 1.93 0.02 2 221 473 24 ARG HB3 H 1.51 0.02 2 222 473 24 ARG HG2 H 1.63 0.02 2 223 473 24 ARG HG3 H 1.48 0.02 2 224 473 24 ARG HD2 H 2.44 0.02 2 225 473 24 ARG HD3 H 1.31 0.02 2 226 473 24 ARG CA C 55.38 0.30 1 227 473 24 ARG CB C 31.68 0.30 1 228 473 24 ARG CG C 26.39 0.30 1 229 473 24 ARG CD C 42.77 0.30 1 230 473 24 ARG N N 124.07 0.30 1 231 474 25 THR H H 8.97 0.02 1 232 474 25 THR HA H 4.71 0.02 1 233 474 25 THR HB H 4.03 0.02 1 234 474 25 THR HG2 H 0.83 0.02 1 235 474 25 THR CA C 63.89 0.30 1 236 474 25 THR CB C 69.28 0.30 1 237 474 25 THR CG2 C 22.34 0.30 1 238 474 25 THR N N 124.53 0.30 1 239 475 26 PHE H H 9.35 0.02 1 240 475 26 PHE HA H 5.21 0.02 1 241 475 26 PHE HB2 H 3.19 0.02 2 242 475 26 PHE HB3 H 2.58 0.02 2 243 475 26 PHE HD1 H 7.03 0.02 3 244 475 26 PHE HE1 H 6.76 0.02 3 245 475 26 PHE HZ H 6.98 0.02 1 246 475 26 PHE CA C 54.30 0.30 1 247 475 26 PHE CB C 41.53 0.30 1 248 475 26 PHE CD1 C 129.02 0.30 3 249 475 26 PHE CE1 C 129.02 0.30 3 250 475 26 PHE CZ C 128.62 0.30 1 251 475 26 PHE N N 123.55 0.30 1 252 476 27 PHE H H 9.12 0.02 1 253 476 27 PHE HA H 5.14 0.02 1 254 476 27 PHE HB2 H 3.36 0.02 2 255 476 27 PHE HB3 H 3.18 0.02 2 256 476 27 PHE HD1 H 7.08 0.02 3 257 476 27 PHE HE1 H 7.30 0.02 3 258 476 27 PHE CA C 56.71 0.30 1 259 476 27 PHE CB C 41.73 0.30 1 260 476 27 PHE CD1 C 131.53 0.30 3 261 476 27 PHE CE1 C 129.76 0.30 3 262 476 27 PHE N N 116.20 0.30 1 263 477 28 ILE H H 9.18 0.02 1 264 477 28 ILE HA H 4.23 0.02 1 265 477 28 ILE HB H 1.45 0.02 1 266 477 28 ILE HG12 H 1.11 0.02 9 267 477 28 ILE HG13 H 0.59 0.02 9 268 477 28 ILE HG2 H 0.16 0.02 1 269 477 28 ILE HD1 H 0.36 0.02 1 270 477 28 ILE CA C 60.70 0.30 1 271 477 28 ILE CB C 39.99 0.30 1 272 477 28 ILE CG1 C 28.27 0.30 1 273 477 28 ILE CG2 C 18.51 0.30 1 274 477 28 ILE CD1 C 14.97 0.30 1 275 477 28 ILE N N 122.30 0.30 1 276 478 29 ASP H H 8.27 0.02 1 277 478 29 ASP HA H 3.48 0.02 1 278 478 29 ASP HB2 H 2.06 0.02 2 279 478 29 ASP HB3 H 0.59 0.02 2 280 478 29 ASP CA C 50.54 0.30 1 281 478 29 ASP CB C 39.05 0.30 1 282 478 29 ASP N N 125.67 0.30 1 283 479 30 HIS H H 8.52 0.02 1 284 479 30 HIS HA H 4.20 0.02 1 285 479 30 HIS HB2 H 3.10 0.02 2 286 479 30 HIS HD2 H 6.79 0.02 1 287 479 30 HIS HE1 H 7.56 0.02 1 288 479 30 HIS CA C 58.82 0.30 1 289 479 30 HIS CB C 30.01 0.30 1 290 479 30 HIS CD2 C 119.61 0.30 1 291 479 30 HIS CE1 C 137.22 0.30 1 292 479 30 HIS N N 122.29 0.30 1 293 480 31 ALA H H 8.32 0.02 1 294 480 31 ALA HA H 4.15 0.02 1 295 480 31 ALA HB H 1.40 0.02 1 296 480 31 ALA CA C 54.25 0.30 1 297 480 31 ALA CB C 18.30 0.30 1 298 480 31 ALA N N 121.22 0.30 1 299 481 32 SER H H 6.98 0.02 1 300 481 32 SER HA H 4.27 0.02 1 301 481 32 SER HB2 H 3.65 0.02 2 302 481 32 SER HB3 H 3.42 0.02 2 303 481 32 SER CA C 57.27 0.30 1 304 481 32 SER CB C 62.86 0.30 1 305 481 32 SER N N 110.19 0.30 1 306 482 33 ARG H H 7.36 0.02 1 307 482 33 ARG HA H 2.31 0.02 1 308 482 33 ARG HB2 H 1.65 0.02 2 309 482 33 ARG HB3 H 0.82 0.02 2 310 482 33 ARG HG2 H 0.99 0.02 2 311 482 33 ARG HG3 H 0.72 0.02 2 312 482 33 ARG HD2 H 3.07 0.02 2 313 482 33 ARG HD3 H 2.91 0.02 2 314 482 33 ARG CA C 56.31 0.30 1 315 482 33 ARG CB C 26.20 0.30 1 316 482 33 ARG CG C 27.32 0.30 1 317 482 33 ARG CD C 43.02 0.30 1 318 482 33 ARG N N 118.94 0.30 1 319 483 34 ARG H H 7.42 0.02 1 320 483 34 ARG HA H 4.96 0.02 1 321 483 34 ARG HB2 H 1.66 0.02 2 322 483 34 ARG HB3 H 1.56 0.02 2 323 483 34 ARG HG2 H 1.39 0.02 2 324 483 34 ARG HD2 H 3.15 0.02 2 325 483 34 ARG CA C 53.84 0.30 1 326 483 34 ARG CB C 34.69 0.30 1 327 483 34 ARG CG C 26.98 0.30 1 328 483 34 ARG CD C 43.00 0.30 1 329 483 34 ARG N N 116.47 0.30 1 330 484 35 THR H H 8.02 0.02 1 331 484 35 THR HA H 5.53 0.02 1 332 484 35 THR HB H 4.18 0.02 1 333 484 35 THR HG2 H 1.00 0.02 1 334 484 35 THR CA C 58.14 0.30 1 335 484 35 THR CB C 71.17 0.30 1 336 484 35 THR CG2 C 22.48 0.30 1 337 484 35 THR N N 110.46 0.30 1 338 485 36 THR H H 9.12 0.02 1 339 485 36 THR HA H 4.67 0.02 1 340 485 36 THR HB H 4.43 0.02 1 341 485 36 THR HG2 H 1.64 0.02 1 342 485 36 THR CA C 59.33 0.30 1 343 485 36 THR CB C 68.44 0.30 1 344 485 36 THR CG2 C 19.24 0.30 1 345 485 36 THR N N 114.17 0.30 1 346 486 37 TRP H H 8.83 0.02 1 347 486 37 TRP HA H 5.46 0.02 1 348 486 37 TRP HB2 H 3.88 0.02 2 349 486 37 TRP HB3 H 3.10 0.02 2 350 486 37 TRP HD1 H 7.24 0.02 1 351 486 37 TRP HE1 H 10.18 0.02 1 352 486 37 TRP HE3 H 8.23 0.02 1 353 486 37 TRP HZ2 H 7.14 0.02 1 354 486 37 TRP HZ3 H 6.90 0.02 1 355 486 37 TRP HH2 H 6.98 0.02 1 356 486 37 TRP CA C 57.28 0.30 1 357 486 37 TRP CB C 31.66 0.30 1 358 486 37 TRP CD1 C 126.97 0.30 1 359 486 37 TRP CE3 C 121.75 0.30 1 360 486 37 TRP CZ2 C 113.78 0.30 1 361 486 37 TRP CZ3 C 122.20 0.30 1 362 486 37 TRP CH2 C 122.27 0.30 1 363 486 37 TRP N N 126.08 0.30 1 364 486 37 TRP NE1 N 128.38 0.30 1 365 487 38 ILE H H 8.68 0.02 1 366 487 38 ILE HA H 3.78 0.02 1 367 487 38 ILE HB H 1.92 0.02 1 368 487 38 ILE HG12 H 1.58 0.02 2 369 487 38 ILE HG13 H 1.25 0.02 2 370 487 38 ILE HG2 H 0.56 0.02 1 371 487 38 ILE HD1 H 0.84 0.02 1 372 487 38 ILE CA C 60.35 0.30 1 373 487 38 ILE CB C 36.60 0.30 1 374 487 38 ILE CG1 C 26.99 0.30 1 375 487 38 ILE CG2 C 16.93 0.30 1 376 487 38 ILE CD1 C 11.10 0.30 1 377 487 38 ILE N N 119.94 0.30 1 378 488 39 ASP H H 7.92 0.02 1 379 488 39 ASP HA H 2.33 0.02 1 380 488 39 ASP HB2 H 3.09 0.02 2 381 488 39 ASP HB3 H 2.13 0.02 2 382 488 39 ASP CA C 49.85 0.30 1 383 488 39 ASP CB C 41.22 0.30 1 384 488 39 ASP N N 130.68 0.30 1 385 489 40 PRO HA H 3.94 0.02 1 386 489 40 PRO HB2 H 0.88 0.02 2 387 489 40 PRO HB3 H 0.69 0.02 2 388 489 40 PRO HG2 H 0.57 0.02 2 389 489 40 PRO HG3 H 0.17 0.02 2 390 489 40 PRO HD2 H 2.89 0.02 2 391 489 40 PRO HD3 H 2.70 0.02 2 392 489 40 PRO CA C 62.37 0.30 1 393 489 40 PRO CB C 30.68 0.30 1 394 489 40 PRO CG C 25.79 0.30 1 395 489 40 PRO CD C 49.66 0.30 1 396 490 41 ARG H H 8.47 0.02 1 397 490 41 ARG HA H 3.85 0.02 1 398 490 41 ARG HB2 H 1.74 0.02 2 399 490 41 ARG HB3 H 1.56 0.02 2 400 490 41 ARG HG2 H 1.74 0.02 2 401 490 41 ARG HG3 H 1.14 0.02 2 402 490 41 ARG HD2 H 2.87 0.02 2 403 490 41 ARG HD3 H 2.81 0.02 2 404 490 41 ARG HE H 8.85 0.02 1 405 490 41 ARG HH21 H 7.05 0.02 1 406 490 41 ARG CA C 56.83 0.30 1 407 490 41 ARG CB C 29.60 0.30 1 408 490 41 ARG CG C 26.22 0.30 1 409 490 41 ARG CD C 42.81 0.30 1 410 490 41 ARG N N 119.67 0.30 1 411 490 41 ARG NE N 84.75 0.30 1 412 490 41 ARG NH2 N 73.58 0.30 2 413 491 42 ASN H H 7.16 0.02 1 414 491 42 ASN HA H 4.62 0.02 1 415 491 42 ASN HB2 H 2.80 0.02 2 416 491 42 ASN HB3 H 2.68 0.02 2 417 491 42 ASN HD21 H 7.42 0.02 2 418 491 42 ASN HD22 H 6.74 0.02 2 419 491 42 ASN CA C 52.36 0.30 1 420 491 42 ASN CB C 38.84 0.30 1 421 491 42 ASN N N 113.63 0.30 1 422 491 42 ASN ND2 N 111.23 0.30 1 423 492 43 GLY H H 8.53 0.02 1 424 492 43 GLY HA2 H 3.86 0.02 2 425 492 43 GLY HA3 H 3.65 0.02 2 426 492 43 GLY CA C 45.59 0.30 1 427 492 43 GLY N N 109.65 0.30 1 428 493 44 ARG H H 8.16 0.02 1 429 493 44 ARG HA H 4.44 0.02 1 430 493 44 ARG HB2 H 1.78 0.02 2 431 493 44 ARG HB3 H 1.67 0.02 2 432 493 44 ARG HG2 H 1.50 0.02 2 433 493 44 ARG HD2 H 3.13 0.02 2 434 493 44 ARG CA C 54.92 0.30 1 435 493 44 ARG CB C 31.35 0.30 1 436 493 44 ARG CG C 26.87 0.30 1 437 493 44 ARG CD C 42.95 0.30 1 438 493 44 ARG N N 120.34 0.30 1 439 494 45 ALA H H 8.61 0.02 1 440 494 45 ALA HA H 4.59 0.02 1 441 494 45 ALA HB H 1.37 0.02 1 442 494 45 ALA CA C 51.66 0.30 1 443 494 45 ALA CB C 18.98 0.30 1 444 494 45 ALA N N 127.07 0.30 1 445 495 46 SER H H 8.43 0.02 1 446 495 46 SER HA H 4.27 0.02 1 447 495 46 SER HB2 H 4.08 0.02 2 448 495 46 SER CA C 59.55 0.30 1 449 495 46 SER CB C 64.46 0.30 1 450 495 46 SER N N 122.65 0.30 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_2 $sample_4 stop_ _Sample_conditions_label $conditions_2_and_conditions_4 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Comm LPSY peptide' _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 1 227 1 THR HA H 3.65 0.02 1 2 227 1 THR HB H 4.21 0.02 1 3 227 1 THR HG2 H 1.28 0.02 1 4 228 2 GLY HA2 H 4.11 0.02 2 5 228 2 GLY HA3 H 3.82 0.02 2 6 229 3 LEU H H 7.78 0.02 1 7 229 3 LEU HA H 3.73 0.02 1 8 229 3 LEU HB2 H 1.38 0.02 2 9 229 3 LEU HB3 H 0.73 0.02 2 10 229 3 LEU HG H 0.68 0.02 1 11 229 3 LEU HD1 H 0.21 0.02 2 12 229 3 LEU HD2 H -0.93 0.02 2 13 230 4 PRO HA H 4.17 0.02 1 14 230 4 PRO HB2 H 2.00 0.02 2 15 230 4 PRO HB3 H 1.15 0.02 2 16 230 4 PRO HG2 H 1.50 0.02 2 17 230 4 PRO HD2 H 2.13 0.02 2 18 230 4 PRO HD3 H 1.24 0.02 2 19 231 5 SER H H 8.58 0.02 1 20 231 5 SER HA H 4.19 0.02 1 21 231 5 SER HB2 H 4.23 0.02 2 22 231 5 SER HB3 H 3.90 0.02 2 23 232 6 TYR H H 9.04 0.02 1 24 232 6 TYR HA H 3.46 0.02 1 25 232 6 TYR HB2 H 2.75 0.02 2 26 232 6 TYR HB3 H 2.53 0.02 2 27 232 6 TYR HD1 H 6.65 0.02 1 28 232 6 TYR HD2 H 6.65 0.02 1 29 232 6 TYR HE1 H 6.38 0.02 1 30 232 6 TYR HE2 H 6.38 0.02 1 31 233 7 ASP H H 8.13 0.02 1 32 233 7 ASP HA H 4.22 0.02 1 33 233 7 ASP HB2 H 2.57 0.02 2 34 233 7 ASP HB3 H 2.43 0.02 2 35 234 8 GLU H H 7.58 0.02 1 36 234 8 GLU HA H 3.88 0.02 1 37 234 8 GLU HB2 H 2.07 0.02 2 38 234 8 GLU HG2 H 2.20 0.02 2 39 234 8 GLU HG3 H 1.87 0.02 2 40 235 9 ALA H H 8.05 0.02 1 41 235 9 ALA HA H 4.16 0.02 1 42 235 9 ALA HB H 1.26 0.02 1 43 236 10 LEU H H 7.26 0.02 1 44 236 10 LEU HA H 4.12 0.02 1 45 236 10 LEU HB2 H 1.40 0.02 2 46 236 10 LEU HG H 1.47 0.02 1 47 236 10 LEU HD1 H 0.68 0.02 2 48 236 10 LEU HD2 H 0.61 0.02 2 49 237 11 HIS H H 7.56 0.02 1 50 237 11 HIS HA H 4.35 0.02 1 51 237 11 HIS HB2 H 3.18 0.02 2 52 237 11 HIS HB3 H 3.04 0.02 2 53 237 11 HIS HD2 H 7.11 0.02 1 54 237 11 HIS HE1 H 8.28 0.02 1 stop_ save_