data_11040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Basis of PxxDY motif recognition in SH3 binding ; _BMRB_accession_number 11040 _BMRB_flat_file_name bmr11040.str _Entry_type new _Submission_date 2008-04-02 _Accession_date 2008-04-02 _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 Aitio Olli . . 2 Hellman Maarit . . 3 Kesti Tapio . . 4 Kleino Iivari . . 5 Sumoilova Olga . . 6 Tossavainen Helena . . 7 Paakkonen Kimmo . . 8 Saksela Kalle . . 9 Permi Perttu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "13C chemical shifts" 225 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-28 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of PxxDY motif recognition in SH3 binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18644376 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aitio Olli . . 2 Hellman Maarit . . 3 Kesti Tapio . . 4 Kleino Iivari . . 5 Samuilova Olga . . 6 Paakkonen Kimmo . . 7 Tossavainen Helena . . 8 Saksela Kalle . . 9 Permi Perttu . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 382 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 167 _Page_last 178 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Eps8L1SH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Eps8L1SH3 $Eps8L1SH3 'CD3e peptide' $CD3e_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Eps8L1SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Eps8L1SH3 _Molecular_mass 7301.219 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSMGTAGKWVLCNYDFQARN SSELSVKQRDVLEVLDDSRK WWKVRDPAGQEGYVPYNILT PYPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 SER 3 2 MET 4 3 GLY 5 4 THR 6 5 ALA 7 6 GLY 8 7 LYS 9 8 TRP 10 9 VAL 11 10 LEU 12 11 CYS 13 12 ASN 14 13 TYR 15 14 ASP 16 15 PHE 17 16 GLN 18 17 ALA 19 18 ARG 20 19 ASN 21 20 SER 22 21 SER 23 22 GLU 24 23 LEU 25 24 SER 26 25 VAL 27 26 LYS 28 27 GLN 29 28 ARG 30 29 ASP 31 30 VAL 32 31 LEU 33 32 GLU 34 33 VAL 35 34 LEU 36 35 ASP 37 36 ASP 38 37 SER 39 38 ARG 40 39 LYS 41 40 TRP 42 41 TRP 43 42 LYS 44 43 VAL 45 44 ARG 46 45 ASP 47 46 PRO 48 47 ALA 49 48 GLY 50 49 GLN 51 50 GLU 52 51 GLY 53 52 TYR 54 53 VAL 55 54 PRO 56 55 TYR 57 56 ASN 58 57 ILE 59 58 LEU 60 59 THR 61 60 PRO 62 61 TYR 63 62 PRO 64 63 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-15 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 2ROL "Structural Basis Of Pxxdy Motif Recognition In Sh3 Binding" 100.00 64 100.00 100.00 5.96e-39 DBJ BAA91041 "unnamed protein product [Homo sapiens]" 93.75 596 100.00 100.00 4.62e-34 DBJ BAC11399 "unnamed protein product [Homo sapiens]" 93.75 723 100.00 100.00 1.04e-33 DBJ BAG51855 "unnamed protein product [Homo sapiens]" 93.75 401 100.00 100.00 4.80e-34 DBJ BAG59319 "unnamed protein product [Homo sapiens]" 93.75 659 100.00 100.00 7.01e-34 DBJ BAG63100 "unnamed protein product [Homo sapiens]" 93.75 409 100.00 100.00 6.11e-34 GB AAG03038 "DRC3 [Homo sapiens]" 93.75 437 100.00 100.00 9.36e-34 GB AAG03039 "DRC3 [Homo sapiens]" 93.75 437 100.00 100.00 9.36e-34 GB AAH15763 "EPS8-like 1 [Homo sapiens]" 93.75 596 100.00 100.00 4.35e-34 GB AAL76117 "epidermal growth factor receptor pathway substrate 8 related protein 1 [Homo sapiens]" 93.75 723 100.00 100.00 9.90e-34 GB AAQ15231 "PP10566 [Homo sapiens]" 93.75 723 100.00 100.00 1.03e-33 REF NP_060199 "epidermal growth factor receptor kinase substrate 8-like protein 1 isoform b [Homo sapiens]" 93.75 596 100.00 100.00 4.35e-34 REF NP_573441 "epidermal growth factor receptor kinase substrate 8-like protein 1 isoform a [Homo sapiens]" 93.75 723 100.00 100.00 9.99e-34 REF XP_003809943 "PREDICTED: epidermal growth factor receptor kinase substrate 8-like protein 1 isoform X6 [Pan paniscus]" 93.75 723 98.33 100.00 2.82e-33 REF XP_003809945 "PREDICTED: epidermal growth factor receptor kinase substrate 8-like protein 1 isoform X10 [Pan paniscus]" 93.75 596 98.33 100.00 1.28e-33 REF XP_003953676 "PREDICTED: epidermal growth factor receptor kinase substrate 8-like protein 1 isoform X1 [Pan troglodytes]" 93.75 681 98.33 100.00 2.70e-33 SP Q8TE68 "RecName: Full=Epidermal growth factor receptor kinase substrate 8-like protein 1; Short=EPS8-like protein 1; AltName: Full=Epid" 93.75 723 100.00 100.00 9.99e-34 stop_ save_ save_CD3e_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CD3e peptide' _Molecular_mass 1394.566 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence PPVPNPDYEPIR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 PRO 2 202 PRO 3 203 VAL 4 204 PRO 5 205 ASN 6 206 PRO 7 207 ASP 8 208 TYR 9 209 GLU 10 210 PRO 11 211 ILE 12 212 ARG 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 $Eps8L1SH3 Human 9606 Eukaryota Metazoa Homo sapiens $CD3e_peptide Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Eps8L1SH3 'recombinant technology' . . . . pET15b $CD3e_peptide 'obtained from a vendor' . . . . . 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 $Eps8L1SH3 0.8 mM '[U-98% 13C; U-98% 15N]' $CD3e_peptide 2.4 mM 'natural abundance' Tris-HCl 10 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_iHNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D iHNCACB' _Sample_label $sample_1 save_ save_3D_iHNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D iHNCA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_13C,15N-filteded/15N-edited_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filteded/15N-edited NOESY' _Sample_label $sample_1 save_ save_3D_13C,15N-filtered/13C-edited_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered/13C-edited NOESY' _Sample_label $sample_1 save_ save_2D_13C/15N_-filtered_TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N -filtered TOCSY' _Sample_label $sample_1 save_ save_2D_13C/15N_-filtered_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N -filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.5 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; We have used the water signal to locate the midpoint of the 1H axis, and then have given it a reference value where the temperature and the pH have been taken into account. In this case the value is 4.793 ppm. For the 13C axis, we then calculated the position of the transmitter using the DSS indirect shift ratio and ended up with this value of 175.571 ppm, in the carbonyl carbon region of the protein 13C spectrum. The midpoint of the aliphatic 13C spectrum is at 118 or 128 ppms from this value, depending on the spectrum. For the 15N axis, we calculated the midpoint of the 15N spectrum from the 1H midpoint using the indirect shift ratio of liquid ammonia, 0.101329118. ; 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 water H 1 protons ppm 4.793 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0.0 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 n/a indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D iHNCACB' '3D iHNCA' '3D HCCH-COSY' '3D CC(CO)NH' '3D H(CCO)NH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 13C/15N -filtered TOCSY' '2D 13C/15N -filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Eps8L1SH3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 SER CA C 58.546 0.400 1 2 1 2 SER HA H 4.542 0.020 1 3 1 2 SER CB C 64.107 0.400 1 4 1 2 SER HB2 H 3.900 0.020 2 5 1 2 SER HB3 H 3.900 0.020 2 6 2 3 MET CA C 55.857 0.400 1 7 2 3 MET HA H 4.474 0.020 1 8 2 3 MET CB C 32.780 0.400 1 9 2 3 MET HB2 H 2.073 0.020 2 10 2 3 MET HB3 H 1.981 0.020 2 11 2 3 MET CG C 32.130 0.400 1 12 2 3 MET HG2 H 2.550 0.020 2 13 2 3 MET HG3 H 2.483 0.020 2 14 2 3 MET HE H 2.052 0.020 1 15 2 3 MET CE C 16.986 0.400 1 16 3 4 GLY N N 110.060 0.400 1 17 3 4 GLY H H 8.362 0.020 1 18 3 4 GLY CA C 45.594 0.400 1 19 3 4 GLY HA2 H 4.070 0.020 2 20 3 4 GLY HA3 H 4.026 0.020 2 21 4 5 THR CA C 61.971 0.400 1 22 4 5 THR HA H 4.419 0.020 1 23 4 5 THR CB C 70.020 0.400 1 24 4 5 THR HB H 4.303 0.020 1 25 4 5 THR HG2 H 1.241 0.020 1 26 4 5 THR CG2 C 21.703 0.400 1 27 5 6 ALA N N 126.090 0.400 1 28 5 6 ALA H H 8.419 0.020 1 29 5 6 ALA CA C 52.768 0.400 1 30 5 6 ALA HA H 4.496 0.020 1 31 5 6 ALA HB H 1.477 0.020 1 32 5 6 ALA CB C 19.761 0.400 1 33 6 7 GLY N N 108.453 0.400 1 34 6 7 GLY H H 8.372 0.020 1 35 6 7 GLY CA C 45.095 0.400 1 36 6 7 GLY HA2 H 3.935 0.020 2 37 6 7 GLY HA3 H 3.935 0.020 2 38 7 8 LYS N N 121.166 0.400 1 39 7 8 LYS H H 8.107 0.020 1 40 7 8 LYS CA C 56.151 0.400 1 41 7 8 LYS HA H 4.574 0.020 1 42 7 8 LYS CB C 34.556 0.400 1 43 7 8 LYS HB2 H 1.721 0.020 2 44 7 8 LYS HB3 H 1.650 0.020 2 45 7 8 LYS CG C 25.112 0.400 1 46 7 8 LYS HG2 H 1.373 0.020 2 47 7 8 LYS HG3 H 1.207 0.020 2 48 7 8 LYS CD C 29.477 0.400 1 49 7 8 LYS HD2 H 1.531 0.020 2 50 7 8 LYS HD3 H 1.531 0.020 2 51 7 8 LYS CE C 42.073 0.400 1 52 7 8 LYS HE2 H 2.851 0.020 2 53 7 8 LYS HE3 H 2.851 0.020 2 54 8 9 TRP N N 122.847 0.400 1 55 8 9 TRP H H 8.694 0.020 1 56 8 9 TRP CA C 56.267 0.400 1 57 8 9 TRP HA H 5.688 0.020 1 58 8 9 TRP CB C 32.532 0.400 1 59 8 9 TRP HB2 H 3.470 0.020 2 60 8 9 TRP HB3 H 3.246 0.020 2 61 8 9 TRP CD1 C 127.562 0.400 1 62 8 9 TRP CE3 C 120.808 0.400 1 63 8 9 TRP NE1 N 128.956 0.400 1 64 8 9 TRP HD1 H 7.235 0.020 1 65 8 9 TRP HE3 H 7.507 0.020 1 66 8 9 TRP CZ3 C 122.415 0.400 1 67 8 9 TRP CZ2 C 114.622 0.400 1 68 8 9 TRP HE1 H 10.123 0.020 1 69 8 9 TRP HZ3 H 7.160 0.020 1 70 8 9 TRP CH2 C 124.789 0.400 1 71 8 9 TRP HZ2 H 7.453 0.020 1 72 8 9 TRP HH2 H 7.200 0.020 1 73 9 10 VAL N N 114.286 0.400 1 74 9 10 VAL H H 9.459 0.020 1 75 9 10 VAL CA C 59.001 0.400 1 76 9 10 VAL HA H 5.316 0.020 1 77 9 10 VAL CB C 36.558 0.400 1 78 9 10 VAL HB H 2.278 0.020 1 79 9 10 VAL HG1 H 1.047 0.020 2 80 9 10 VAL HG2 H 0.950 0.020 2 81 9 10 VAL CG1 C 23.116 0.400 1 82 9 10 VAL CG2 C 19.985 0.400 1 83 10 11 LEU N N 122.506 0.400 1 84 10 11 LEU H H 9.423 0.020 1 85 10 11 LEU CA C 52.970 0.400 1 86 10 11 LEU HA H 5.005 0.020 1 87 10 11 LEU CB C 45.910 0.400 1 88 10 11 LEU HB2 H 1.753 0.020 2 89 10 11 LEU HB3 H 1.385 0.020 2 90 10 11 LEU CG C 27.210 0.400 1 91 10 11 LEU HG H 1.382 0.020 1 92 10 11 LEU HD1 H 0.797 0.020 2 93 10 11 LEU HD2 H 0.847 0.020 2 94 10 11 LEU CD1 C 25.292 0.400 1 95 10 11 LEU CD2 C 26.186 0.400 1 96 11 12 CYS N N 122.846 0.400 1 97 11 12 CYS H H 8.802 0.020 1 98 11 12 CYS CA C 58.836 0.400 1 99 11 12 CYS HA H 4.720 0.020 1 100 11 12 CYS CB C 27.135 0.400 1 101 11 12 CYS HB2 H 3.004 0.020 2 102 11 12 CYS HB3 H 2.721 0.020 2 103 12 13 ASN N N 127.069 0.400 1 104 12 13 ASN H H 9.505 0.020 1 105 12 13 ASN CA C 54.084 0.400 1 106 12 13 ASN HA H 4.792 0.020 1 107 12 13 ASN CB C 40.857 0.400 1 108 12 13 ASN HB2 H 2.481 0.020 2 109 12 13 ASN HB3 H 2.365 0.020 2 110 12 13 ASN ND2 N 113.030 0.400 1 111 12 13 ASN HD21 H 7.083 0.020 2 112 12 13 ASN HD22 H 6.883 0.020 2 113 13 14 TYR N N 116.320 0.400 1 114 13 14 TYR H H 7.583 0.020 1 115 13 14 TYR CA C 56.904 0.400 1 116 13 14 TYR HA H 4.642 0.020 1 117 13 14 TYR CB C 42.933 0.400 1 118 13 14 TYR HB2 H 3.230 0.020 2 119 13 14 TYR HB3 H 2.421 0.020 2 120 13 14 TYR CD1 C 133.573 0.400 1 121 13 14 TYR HD1 H 7.107 0.020 1 122 13 14 TYR CE1 C 118.489 0.400 1 123 13 14 TYR HE1 H 6.881 0.020 1 124 13 14 TYR CE2 C 118.489 0.400 1 125 13 14 TYR HE2 H 6.881 0.020 1 126 13 14 TYR CD2 C 133.573 0.400 1 127 13 14 TYR HD2 H 7.107 0.020 1 128 14 15 ASP N N 118.718 0.400 1 129 14 15 ASP H H 8.410 0.020 1 130 14 15 ASP CA C 54.823 0.400 1 131 14 15 ASP HA H 4.759 0.020 1 132 14 15 ASP CB C 41.718 0.400 1 133 14 15 ASP HB2 H 2.759 0.020 2 134 14 15 ASP HB3 H 2.622 0.020 2 135 15 16 PHE N N 122.524 0.400 1 136 15 16 PHE H H 8.732 0.020 1 137 15 16 PHE CA C 58.663 0.400 1 138 15 16 PHE HA H 4.683 0.020 1 139 15 16 PHE CB C 43.023 0.400 1 140 15 16 PHE HB2 H 3.052 0.020 2 141 15 16 PHE HB3 H 2.805 0.020 2 142 15 16 PHE CD1 C 132.677 0.400 1 143 15 16 PHE HD1 H 7.581 0.020 1 144 15 16 PHE CE1 C 131.328 0.400 1 145 15 16 PHE HE1 H 7.519 0.020 1 146 15 16 PHE CZ C 131.391 0.400 1 147 15 16 PHE HZ H 7.936 0.020 1 148 15 16 PHE CE2 C 131.328 0.400 1 149 15 16 PHE HE2 H 7.519 0.020 1 150 15 16 PHE CD2 C 132.677 0.400 1 151 15 16 PHE HD2 H 7.581 0.020 1 152 16 17 GLN N N 127.322 0.400 1 153 16 17 GLN H H 7.453 0.020 1 154 16 17 GLN CA C 53.341 0.400 1 155 16 17 GLN HA H 4.481 0.020 1 156 16 17 GLN CB C 29.788 0.400 1 157 16 17 GLN HB2 H 1.782 0.020 2 158 16 17 GLN HB3 H 1.782 0.020 2 159 16 17 GLN CG C 33.666 0.400 1 160 16 17 GLN HG2 H 2.249 0.020 2 161 16 17 GLN HG3 H 2.249 0.020 2 162 17 18 ALA N N 127.216 0.400 1 163 17 18 ALA H H 8.568 0.020 1 164 17 18 ALA CA C 53.108 0.400 1 165 17 18 ALA HA H 4.199 0.020 1 166 17 18 ALA HB H 1.457 0.020 1 167 17 18 ALA CB C 21.011 0.400 1 168 18 19 ARG N N 120.380 0.400 1 169 18 19 ARG H H 9.226 0.020 1 170 18 19 ARG CA C 57.498 0.400 1 171 18 19 ARG HA H 4.479 0.020 1 172 18 19 ARG CB C 28.912 0.400 1 173 18 19 ARG HB2 H 2.125 0.020 2 174 18 19 ARG HB3 H 1.940 0.020 2 175 18 19 ARG CG C 27.967 0.400 1 176 18 19 ARG HG2 H 2.045 0.020 2 177 18 19 ARG HG3 H 1.772 0.020 2 178 18 19 ARG CD C 42.128 0.400 1 179 18 19 ARG HD2 H 3.683 0.020 2 180 18 19 ARG HD3 H 3.503 0.020 2 181 19 20 ASN N N 112.216 0.400 1 182 19 20 ASN H H 7.537 0.020 1 183 19 20 ASN CA C 52.394 0.400 1 184 19 20 ASN HA H 4.743 0.020 1 185 19 20 ASN CB C 39.950 0.400 1 186 19 20 ASN HB2 H 3.100 0.020 2 187 19 20 ASN HB3 H 3.100 0.020 2 188 19 20 ASN ND2 N 114.728 0.400 1 189 19 20 ASN HD21 H 7.438 0.020 2 190 19 20 ASN HD22 H 7.197 0.020 2 191 20 21 SER CA C 60.834 0.400 1 192 20 21 SER HA H 4.493 0.020 1 193 20 21 SER CB C 63.608 0.400 1 194 20 21 SER HB2 H 4.169 0.020 2 195 20 21 SER HB3 H 4.040 0.020 2 196 21 22 SER N N 118.053 0.400 1 197 21 22 SER H H 8.900 0.020 1 198 21 22 SER CA C 61.041 0.400 1 199 21 22 SER HA H 4.636 0.020 1 200 21 22 SER CB C 64.157 0.400 1 201 21 22 SER HB2 H 3.907 0.020 2 202 21 22 SER HB3 H 3.569 0.020 2 203 22 23 GLU N N 121.856 0.400 1 204 22 23 GLU H H 7.427 0.020 1 205 22 23 GLU CA C 55.107 0.400 1 206 22 23 GLU HA H 5.192 0.020 1 207 22 23 GLU CB C 32.477 0.400 1 208 22 23 GLU HB2 H 2.629 0.020 2 209 22 23 GLU HB3 H 2.192 0.020 2 210 22 23 GLU CG C 35.971 0.400 1 211 22 23 GLU HG2 H 2.619 0.020 2 212 22 23 GLU HG3 H 2.192 0.020 2 213 23 24 LEU N N 122.349 0.400 1 214 23 24 LEU H H 8.048 0.020 1 215 23 24 LEU CA C 53.249 0.400 1 216 23 24 LEU HA H 4.800 0.020 1 217 23 24 LEU CB C 46.485 0.400 1 218 23 24 LEU HB2 H 1.627 0.020 2 219 23 24 LEU HB3 H 0.737 0.020 2 220 23 24 LEU CG C 26.451 0.400 1 221 23 24 LEU HG H 1.485 0.020 1 222 23 24 LEU HD1 H 0.803 0.020 2 223 23 24 LEU HD2 H 0.645 0.020 2 224 23 24 LEU CD1 C 24.188 0.400 1 225 23 24 LEU CD2 C 26.350 0.400 1 226 24 25 SER N N 120.004 0.400 1 227 24 25 SER H H 8.236 0.020 1 228 24 25 SER CA C 58.925 0.400 1 229 24 25 SER HA H 5.204 0.020 1 230 24 25 SER CB C 63.409 0.400 1 231 24 25 SER HB2 H 4.074 0.020 2 232 24 25 SER HB3 H 3.911 0.020 2 233 25 26 VAL N N 117.514 0.400 1 234 25 26 VAL H H 9.065 0.020 1 235 25 26 VAL CA C 59.779 0.400 1 236 25 26 VAL HA H 4.852 0.020 1 237 25 26 VAL CB C 37.078 0.400 1 238 25 26 VAL HB H 2.574 0.020 1 239 25 26 VAL HG1 H 1.024 0.020 2 240 25 26 VAL HG2 H 1.172 0.020 2 241 25 26 VAL CG1 C 24.002 0.400 1 242 25 26 VAL CG2 C 21.255 0.400 1 243 26 27 LYS N N 122.576 0.400 1 244 26 27 LYS H H 9.040 0.020 1 245 26 27 LYS CA C 53.737 0.400 1 246 26 27 LYS HA H 5.050 0.020 1 247 26 27 LYS CB C 35.329 0.400 1 248 26 27 LYS HB2 H 1.794 0.020 2 249 26 27 LYS HB3 H 1.756 0.020 2 250 26 27 LYS CG C 24.358 0.400 1 251 26 27 LYS HG2 H 1.452 0.020 2 252 26 27 LYS HG3 H 1.452 0.020 2 253 26 27 LYS CD C 28.897 0.400 1 254 26 27 LYS HD2 H 1.730 0.020 2 255 26 27 LYS HD3 H 1.730 0.020 2 256 26 27 LYS CE C 41.985 0.400 1 257 26 27 LYS HE2 H 3.076 0.020 2 258 26 27 LYS HE3 H 3.076 0.020 2 259 27 28 GLN N N 120.338 0.400 1 260 27 28 GLN H H 8.823 0.020 1 261 27 28 GLN CA C 58.031 0.400 1 262 27 28 GLN HA H 3.484 0.020 1 263 27 28 GLN CB C 29.075 0.400 1 264 27 28 GLN HB2 H 1.885 0.020 2 265 27 28 GLN HB3 H 1.784 0.020 2 266 27 28 GLN CG C 34.006 0.400 1 267 27 28 GLN HG2 H 2.200 0.020 2 268 27 28 GLN HG3 H 2.174 0.020 2 269 27 28 GLN NE2 N 111.736 0.400 1 270 27 28 GLN HE21 H 7.416 0.020 2 271 27 28 GLN HE22 H 6.818 0.020 2 272 28 29 ARG N N 116.794 0.400 1 273 28 29 ARG H H 9.081 0.020 1 274 28 29 ARG CA C 59.673 0.400 1 275 28 29 ARG HA H 3.674 0.020 1 276 28 29 ARG CB C 27.629 0.400 1 277 28 29 ARG HB2 H 2.460 0.020 2 278 28 29 ARG HB3 H 2.096 0.020 2 279 28 29 ARG CG C 28.805 0.400 1 280 28 29 ARG HG2 H 1.637 0.020 2 281 28 29 ARG HG3 H 1.637 0.020 2 282 28 29 ARG CD C 43.237 0.400 1 283 28 29 ARG HD2 H 3.263 0.020 2 284 28 29 ARG HD3 H 3.219 0.020 2 285 29 30 ASP N N 121.403 0.400 1 286 29 30 ASP H H 8.284 0.020 1 287 29 30 ASP CA C 56.129 0.400 1 288 29 30 ASP HA H 4.607 0.020 1 289 29 30 ASP CB C 41.353 0.400 1 290 29 30 ASP HB2 H 3.090 0.020 2 291 29 30 ASP HB3 H 2.476 0.020 2 292 30 31 VAL N N 121.420 0.400 1 293 30 31 VAL H H 8.051 0.020 1 294 30 31 VAL CA C 61.760 0.400 1 295 30 31 VAL HA H 4.881 0.020 1 296 30 31 VAL CB C 32.667 0.400 1 297 30 31 VAL HB H 1.776 0.020 1 298 30 31 VAL HG1 H 0.659 0.020 2 299 30 31 VAL HG2 H 0.501 0.020 2 300 30 31 VAL CG1 C 21.466 0.400 1 301 30 31 VAL CG2 C 21.314 0.400 1 302 31 32 LEU N N 125.569 0.400 1 303 31 32 LEU H H 9.184 0.020 1 304 31 32 LEU CA C 52.871 0.400 1 305 31 32 LEU HA H 5.051 0.020 1 306 31 32 LEU CB C 45.385 0.400 1 307 31 32 LEU HB2 H 1.565 0.020 2 308 31 32 LEU HB3 H 1.324 0.020 2 309 31 32 LEU CG C 27.187 0.400 1 310 31 32 LEU HG H 1.621 0.020 1 311 31 32 LEU HD1 H 0.876 0.020 2 312 31 32 LEU HD2 H 0.965 0.020 2 313 31 32 LEU CD1 C 26.867 0.400 1 314 31 32 LEU CD2 C 24.028 0.400 1 315 32 33 GLU N N 122.741 0.400 1 316 32 33 GLU H H 8.457 0.020 1 317 32 33 GLU CA C 54.900 0.400 1 318 32 33 GLU HA H 4.137 0.020 1 319 32 33 GLU CB C 31.417 0.400 1 320 32 33 GLU HB2 H 1.641 0.020 2 321 32 33 GLU HB3 H 1.356 0.020 2 322 32 33 GLU CG C 35.792 0.400 1 323 32 33 GLU HG2 H 1.507 0.020 2 324 32 33 GLU HG3 H 1.222 0.020 2 325 33 34 VAL N N 125.249 0.400 1 326 33 34 VAL H H 8.760 0.020 1 327 33 34 VAL CA C 63.731 0.400 1 328 33 34 VAL HA H 3.919 0.020 1 329 33 34 VAL CB C 32.469 0.400 1 330 33 34 VAL HB H 1.872 0.020 1 331 33 34 VAL HG1 H 0.551 0.020 2 332 33 34 VAL HG2 H 1.016 0.020 2 333 33 34 VAL CG1 C 22.062 0.400 1 334 33 34 VAL CG2 C 24.006 0.400 1 335 34 35 LEU N N 127.919 0.400 1 336 34 35 LEU H H 9.151 0.020 1 337 34 35 LEU CA C 55.035 0.400 1 338 34 35 LEU HA H 4.442 0.020 1 339 34 35 LEU CB C 41.985 0.400 1 340 34 35 LEU HB2 H 1.489 0.020 2 341 34 35 LEU HB3 H 1.163 0.020 2 342 34 35 LEU CG C 27.123 0.400 1 343 34 35 LEU HG H 1.399 0.020 1 344 34 35 LEU HD1 H 0.653 0.020 2 345 34 35 LEU HD2 H 0.573 0.020 2 346 34 35 LEU CD1 C 25.387 0.400 1 347 34 35 LEU CD2 C 21.626 0.400 1 348 35 36 ASP N N 116.668 0.400 1 349 35 36 ASP H H 7.584 0.020 1 350 35 36 ASP CA C 55.459 0.400 1 351 35 36 ASP HA H 4.645 0.020 1 352 35 36 ASP CB C 43.532 0.400 1 353 35 36 ASP HB2 H 2.755 0.020 2 354 35 36 ASP HB3 H 2.755 0.020 2 355 36 37 ASP N N 127.580 0.400 1 356 36 37 ASP H H 8.022 0.020 1 357 36 37 ASP CA C 51.593 0.400 1 358 36 37 ASP HA H 3.245 0.020 1 359 36 37 ASP CB C 38.614 0.400 1 360 36 37 ASP HB2 H 1.323 0.020 2 361 36 37 ASP HB3 H 0.722 0.020 2 362 37 38 SER N N 114.563 0.400 1 363 37 38 SER H H 8.095 0.020 1 364 37 38 SER CA C 61.599 0.400 1 365 37 38 SER HA H 4.151 0.020 1 366 37 38 SER CB C 64.411 0.400 1 367 37 38 SER HB2 H 3.987 0.020 2 368 37 38 SER HB3 H 3.987 0.020 2 369 38 39 ARG N N 124.784 0.400 1 370 38 39 ARG H H 8.417 0.020 1 371 38 39 ARG CA C 55.505 0.400 1 372 38 39 ARG HA H 4.865 0.020 1 373 38 39 ARG CB C 30.219 0.400 1 374 38 39 ARG HB2 H 2.526 0.020 2 375 38 39 ARG HB3 H 2.141 0.020 2 376 38 39 ARG CG C 28.035 0.400 1 377 38 39 ARG HG2 H 1.837 0.020 2 378 38 39 ARG HG3 H 1.616 0.020 2 379 38 39 ARG CD C 43.899 0.400 1 380 38 39 ARG HD2 H 3.289 0.020 2 381 38 39 ARG HD3 H 3.231 0.020 2 382 39 40 LYS CA C 58.133 0.400 1 383 39 40 LYS HA H 4.295 0.020 1 384 39 40 LYS CB C 32.160 0.400 1 385 39 40 LYS HB2 H 2.288 0.020 2 386 39 40 LYS HB3 H 1.765 0.020 2 387 39 40 LYS CG C 25.894 0.400 1 388 39 40 LYS HG2 H 1.636 0.020 2 389 39 40 LYS HG3 H 1.375 0.020 2 390 39 40 LYS CD C 28.891 0.400 1 391 39 40 LYS HD2 H 1.616 0.020 2 392 39 40 LYS HD3 H 1.616 0.020 2 393 39 40 LYS CE C 42.505 0.400 1 394 39 40 LYS HE2 H 3.014 0.020 2 395 39 40 LYS HE3 H 3.014 0.020 2 396 40 41 TRP N N 119.580 0.400 1 397 40 41 TRP H H 8.532 0.020 1 398 40 41 TRP CA C 57.025 0.400 1 399 40 41 TRP HA H 5.019 0.020 1 400 40 41 TRP CB C 28.393 0.400 1 401 40 41 TRP HB2 H 3.592 0.020 2 402 40 41 TRP HB3 H 3.245 0.020 2 403 40 41 TRP CD1 C 124.920 0.400 1 404 40 41 TRP CE3 C 119.769 0.400 1 405 40 41 TRP NE1 N 131.070 0.400 1 406 40 41 TRP HD1 H 7.206 0.020 1 407 40 41 TRP HE3 H 7.282 0.020 1 408 40 41 TRP CZ3 C 122.483 0.400 1 409 40 41 TRP CZ2 C 114.462 0.400 1 410 40 41 TRP HE1 H 9.328 0.020 1 411 40 41 TRP HZ3 H 7.166 0.020 1 412 40 41 TRP CH2 C 125.950 0.400 1 413 40 41 TRP HZ2 H 7.588 0.020 1 414 40 41 TRP HH2 H 7.426 0.020 1 415 41 42 TRP N N 128.948 0.400 1 416 41 42 TRP H H 9.567 0.020 1 417 41 42 TRP CA C 55.260 0.400 1 418 41 42 TRP HA H 5.405 0.020 1 419 41 42 TRP CB C 30.382 0.400 1 420 41 42 TRP HB2 H 3.034 0.020 2 421 41 42 TRP HB3 H 2.873 0.020 2 422 41 42 TRP CD1 C 125.363 0.400 1 423 41 42 TRP CE3 C 121.283 0.400 1 424 41 42 TRP NE1 N 130.099 0.400 1 425 41 42 TRP HD1 H 6.956 0.020 1 426 41 42 TRP HE3 H 7.182 0.020 1 427 41 42 TRP CZ3 C 120.892 0.400 1 428 41 42 TRP CZ2 C 115.066 0.400 1 429 41 42 TRP HE1 H 9.487 0.020 1 430 41 42 TRP HZ3 H 7.003 0.020 1 431 41 42 TRP CH2 C 125.102 0.400 1 432 41 42 TRP HZ2 H 7.590 0.020 1 433 41 42 TRP HH2 H 7.360 0.020 1 434 42 43 LYS N N 124.585 0.400 1 435 42 43 LYS H H 8.883 0.020 1 436 42 43 LYS CA C 55.769 0.400 1 437 42 43 LYS HA H 4.292 0.020 1 438 42 43 LYS CB C 33.917 0.400 1 439 42 43 LYS HB2 H 1.633 0.020 2 440 42 43 LYS HB3 H 1.526 0.020 2 441 42 43 LYS CG C 26.238 0.400 1 442 42 43 LYS HG2 H 1.074 0.020 2 443 42 43 LYS HG3 H 0.424 0.020 2 444 42 43 LYS CD C 29.321 0.400 1 445 42 43 LYS HD2 H 1.515 0.020 2 446 42 43 LYS HD3 H 1.450 0.020 2 447 42 43 LYS CE C 42.231 0.400 1 448 42 43 LYS HE2 H 2.723 0.020 2 449 42 43 LYS HE3 H 2.679 0.020 2 450 43 44 VAL N N 122.552 0.400 1 451 43 44 VAL H H 9.179 0.020 1 452 43 44 VAL CA C 58.908 0.400 1 453 43 44 VAL HA H 5.485 0.020 1 454 43 44 VAL CB C 36.979 0.400 1 455 43 44 VAL HB H 2.118 0.020 1 456 43 44 VAL HG1 H 0.896 0.020 2 457 43 44 VAL HG2 H 0.903 0.020 2 458 43 44 VAL CG1 C 21.330 0.400 1 459 43 44 VAL CG2 C 19.453 0.400 1 460 44 45 ARG N N 119.041 0.400 1 461 44 45 ARG H H 8.858 0.020 1 462 44 45 ARG CA C 53.923 0.400 1 463 44 45 ARG HA H 5.519 0.020 1 464 44 45 ARG CB C 35.138 0.400 1 465 44 45 ARG HB2 H 1.755 0.020 2 466 44 45 ARG HB3 H 1.580 0.020 2 467 44 45 ARG CG C 26.846 0.400 1 468 44 45 ARG HG2 H 2.014 0.020 2 469 44 45 ARG HG3 H 1.437 0.020 2 470 44 45 ARG CD C 44.043 0.400 1 471 44 45 ARG HD2 H 3.341 0.020 2 472 44 45 ARG HD3 H 3.306 0.020 2 473 45 46 ASP N N 129.650 0.400 1 474 45 46 ASP H H 9.145 0.020 1 475 45 46 ASP CA C 53.014 0.400 1 476 45 46 ASP HA H 4.989 0.020 1 477 45 46 ASP CB C 40.793 0.400 1 478 45 46 ASP HB2 H 3.437 0.020 2 479 45 46 ASP HB3 H 2.597 0.020 2 480 46 47 PRO CD C 51.896 0.400 1 481 46 47 PRO CA C 65.631 0.400 1 482 46 47 PRO HA H 4.571 0.020 1 483 46 47 PRO CB C 31.966 0.400 1 484 46 47 PRO HB2 H 2.582 0.020 2 485 46 47 PRO HB3 H 1.992 0.020 2 486 46 47 PRO CG C 28.182 0.400 1 487 46 47 PRO HG2 H 2.321 0.020 2 488 46 47 PRO HG3 H 2.237 0.020 2 489 46 47 PRO HD2 H 3.979 0.020 2 490 46 47 PRO HD3 H 3.912 0.020 2 491 47 48 ALA N N 118.756 0.400 1 492 47 48 ALA H H 7.922 0.020 1 493 47 48 ALA CA C 51.928 0.400 1 494 47 48 ALA HA H 4.552 0.020 1 495 47 48 ALA HB H 1.575 0.020 1 496 47 48 ALA CB C 19.008 0.400 1 497 48 49 GLY N N 108.708 0.400 1 498 48 49 GLY H H 8.559 0.020 1 499 48 49 GLY CA C 45.389 0.400 1 500 48 49 GLY HA2 H 4.366 0.020 2 501 48 49 GLY HA3 H 3.570 0.020 2 502 49 50 GLN N N 122.968 0.400 1 503 49 50 GLN H H 8.794 0.020 1 504 49 50 GLN CA C 56.057 0.400 1 505 49 50 GLN HA H 4.333 0.020 1 506 49 50 GLN CB C 29.676 0.400 1 507 49 50 GLN HB2 H 2.293 0.020 2 508 49 50 GLN HB3 H 2.068 0.020 2 509 49 50 GLN CG C 35.045 0.400 1 510 49 50 GLN HG2 H 2.528 0.020 2 511 49 50 GLN HG3 H 2.237 0.020 2 512 49 50 GLN NE2 N 112.993 0.400 1 513 49 50 GLN HE21 H 8.108 0.020 2 514 49 50 GLN HE22 H 6.884 0.020 2 515 50 51 GLU N N 118.861 0.400 1 516 50 51 GLU H H 8.386 0.020 1 517 50 51 GLU CA C 53.692 0.400 1 518 50 51 GLU HA H 5.777 0.020 1 519 50 51 GLU CB C 33.914 0.400 1 520 50 51 GLU HB2 H 1.846 0.020 2 521 50 51 GLU HB3 H 1.714 0.020 2 522 50 51 GLU CG C 36.364 0.400 1 523 50 51 GLU HG2 H 2.319 0.020 2 524 50 51 GLU HG3 H 2.018 0.020 2 525 51 52 GLY N N 106.248 0.400 1 526 51 52 GLY H H 8.350 0.020 1 527 51 52 GLY CA C 45.340 0.400 1 528 51 52 GLY HA2 H 3.921 0.020 2 529 51 52 GLY HA3 H 3.972 0.020 2 530 52 53 TYR N N 118.017 0.400 1 531 52 53 TYR H H 8.708 0.020 1 532 52 53 TYR CA C 59.010 0.400 1 533 52 53 TYR HA H 5.795 0.020 1 534 52 53 TYR CB C 42.282 0.400 1 535 52 53 TYR HB2 H 3.233 0.020 2 536 52 53 TYR HB3 H 2.333 0.020 2 537 52 53 TYR CD1 C 133.602 0.400 1 538 52 53 TYR HD1 H 6.957 0.020 1 539 52 53 TYR CE1 C 118.949 0.400 1 540 52 53 TYR HE1 H 6.963 0.020 1 541 52 53 TYR CE2 C 118.949 0.400 1 542 52 53 TYR HE2 H 6.963 0.020 1 543 52 53 TYR CD2 C 133.602 0.400 1 544 52 53 TYR HD2 H 6.957 0.020 1 545 53 54 VAL N N 113.656 0.400 1 546 53 54 VAL H H 9.091 0.020 1 547 53 54 VAL CA C 57.961 0.400 1 548 53 54 VAL HA H 4.732 0.020 1 549 53 54 VAL CB C 34.166 0.400 1 550 53 54 VAL HB H 1.789 0.020 1 551 53 54 VAL HG1 H 1.173 0.020 2 552 53 54 VAL HG2 H 0.816 0.020 2 553 53 54 VAL CG1 C 23.429 0.400 1 554 53 54 VAL CG2 C 20.833 0.400 1 555 54 55 PRO CD C 48.381 0.400 1 556 54 55 PRO CA C 62.033 0.400 1 557 54 55 PRO HA H 3.142 0.020 1 558 54 55 PRO CB C 31.911 0.400 1 559 54 55 PRO HB2 H 1.343 0.020 2 560 54 55 PRO HB3 H 0.763 0.020 2 561 54 55 PRO CG C 27.027 0.400 1 562 54 55 PRO HG2 H 1.257 0.020 2 563 54 55 PRO HG3 H 0.462 0.020 2 564 54 55 PRO HD2 H 2.196 0.020 2 565 54 55 PRO HD3 H 1.943 0.020 2 566 55 56 TYR N N 117.902 0.400 1 567 55 56 TYR H H 8.291 0.020 1 568 55 56 TYR CA C 59.501 0.400 1 569 55 56 TYR HA H 2.901 0.020 1 570 55 56 TYR CB C 34.376 0.400 1 571 55 56 TYR HB2 H 2.294 0.020 2 572 55 56 TYR HB3 H 1.505 0.020 2 573 55 56 TYR CD1 C 133.714 0.400 1 574 55 56 TYR HD1 H 7.187 0.020 1 575 55 56 TYR CE1 C 118.040 0.400 1 576 55 56 TYR HE1 H 6.764 0.020 1 577 55 56 TYR CE2 C 118.040 0.400 1 578 55 56 TYR HE2 H 6.764 0.020 1 579 55 56 TYR CD2 C 133.714 0.400 1 580 55 56 TYR HD2 H 7.187 0.020 1 581 56 57 ASN N N 113.584 0.400 1 582 56 57 ASN H H 6.355 0.020 1 583 56 57 ASN CA C 52.966 0.400 1 584 56 57 ASN HA H 3.804 0.020 1 585 56 57 ASN CB C 35.574 0.400 1 586 56 57 ASN HB2 H 2.683 0.020 2 587 56 57 ASN HB3 H 1.252 0.020 2 588 56 57 ASN ND2 N 108.219 0.400 1 589 56 57 ASN HD21 H 7.310 0.020 2 590 56 57 ASN HD22 H 6.895 0.020 2 591 57 58 ILE N N 109.507 0.400 1 592 57 58 ILE H H 6.513 0.020 1 593 57 58 ILE CA C 60.894 0.400 1 594 57 58 ILE HA H 4.697 0.020 1 595 57 58 ILE CB C 38.296 0.400 1 596 57 58 ILE HB H 2.429 0.020 1 597 57 58 ILE HG2 H 0.533 0.020 1 598 57 58 ILE CG2 C 16.596 0.400 1 599 57 58 ILE CG1 C 24.170 0.400 1 600 57 58 ILE HG12 H 1.328 0.020 2 601 57 58 ILE HG13 H 1.138 0.020 2 602 57 58 ILE HD1 H 0.735 0.020 1 603 57 58 ILE CD1 C 15.418 0.400 1 604 58 59 LEU N N 120.970 0.400 1 605 58 59 LEU H H 6.969 0.020 1 606 58 59 LEU CA C 53.456 0.400 1 607 58 59 LEU HA H 5.351 0.020 1 608 58 59 LEU CB C 44.120 0.400 1 609 58 59 LEU HB2 H 1.674 0.020 2 610 58 59 LEU HB3 H 1.115 0.020 2 611 58 59 LEU CG C 26.205 0.400 1 612 58 59 LEU HG H 1.498 0.020 1 613 58 59 LEU HD1 H 0.694 0.020 2 614 58 59 LEU HD2 H 0.694 0.020 2 615 58 59 LEU CD1 C 22.974 0.400 1 616 58 59 LEU CD2 C 22.837 0.400 1 617 59 60 THR N N 115.292 0.400 1 618 59 60 THR H H 8.781 0.020 1 619 59 60 THR CA C 59.210 0.400 1 620 59 60 THR HA H 5.077 0.020 1 621 59 60 THR CB C 71.439 0.400 1 622 59 60 THR HB H 4.241 0.020 1 623 59 60 THR HG2 H 1.297 0.020 1 624 59 60 THR CG2 C 22.034 0.400 1 625 60 61 PRO CD C 51.686 0.400 1 626 60 61 PRO CA C 64.799 0.400 1 627 60 61 PRO HA H 4.684 0.020 1 628 60 61 PRO CB C 32.714 0.400 1 629 60 61 PRO HB2 H 2.615 0.020 2 630 60 61 PRO HB3 H 1.977 0.020 2 631 60 61 PRO CG C 28.202 0.400 1 632 60 61 PRO HG2 H 2.255 0.020 2 633 60 61 PRO HG3 H 2.147 0.020 2 634 60 61 PRO HD2 H 4.062 0.020 2 635 60 61 PRO HD3 H 3.829 0.020 2 636 61 62 TYR N N 123.485 0.400 1 637 61 62 TYR H H 8.203 0.020 1 638 61 62 TYR CA C 54.852 0.400 1 639 61 62 TYR HA H 4.777 0.020 1 640 61 62 TYR CB C 42.210 0.400 1 641 61 62 TYR HB2 H 2.925 0.020 2 642 61 62 TYR HB3 H 2.749 0.020 2 643 61 62 TYR CD1 C 133.367 0.400 1 644 61 62 TYR HD1 H 7.050 0.020 1 645 61 62 TYR CE1 C 118.913 0.400 1 646 61 62 TYR HE1 H 6.801 0.020 1 647 61 62 TYR CE2 C 118.367 0.400 1 648 61 62 TYR HE2 H 6.801 0.020 1 649 61 62 TYR CD2 C 133.602 0.400 1 650 61 62 TYR HD2 H 7.050 0.020 1 651 62 63 PRO CD C 51.025 0.400 1 652 62 63 PRO CA C 63.738 0.400 1 653 62 63 PRO HA H 4.490 0.020 1 654 62 63 PRO CB C 31.778 0.400 1 655 62 63 PRO HB2 H 2.162 0.020 2 656 62 63 PRO HB3 H 1.965 0.020 2 657 62 63 PRO CG C 26.988 0.400 1 658 62 63 PRO HG2 H 1.908 0.020 2 659 62 63 PRO HG3 H 1.840 0.020 2 660 62 63 PRO HD2 H 3.777 0.020 2 661 62 63 PRO HD3 H 3.122 0.020 2 662 63 64 GLY N N 113.492 0.400 1 663 63 64 GLY H H 6.658 0.020 1 664 63 64 GLY CA C 46.086 0.400 1 665 63 64 GLY HA2 H 3.651 0.020 2 666 63 64 GLY HA3 H 3.470 0.020 2 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D iHNCACB' '3D iHNCA' '3D HCCH-COSY' '3D CC(CO)NH' '3D H(CCO)NH' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 13C/15N -filtered TOCSY' '2D 13C/15N -filtered NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CD3e 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 1 201 1 PRO HA H 4.640 0.020 1 2 201 1 PRO HB2 H 2.602 0.020 2 3 201 1 PRO HB3 H 2.101 0.020 2 4 201 1 PRO HG2 H 2.006 0.020 2 5 201 1 PRO HG3 H 2.006 0.020 2 6 201 1 PRO HD2 H 3.465 0.020 2 7 201 1 PRO HD3 H 3.428 0.020 2 8 202 2 PRO HA H 4.476 0.020 1 9 202 2 PRO HB2 H 2.303 0.020 2 10 202 2 PRO HB3 H 1.830 0.020 2 11 202 2 PRO HD2 H 3.652 0.020 2 12 202 2 PRO HD3 H 3.451 0.020 2 13 203 3 VAL HA H 4.444 0.020 1 14 203 3 VAL HB H 2.180 0.020 1 15 203 3 VAL HG1 H 1.204 0.020 2 16 203 3 VAL HG2 H 1.161 0.020 2 17 204 4 PRO HA H 4.472 0.020 1 18 204 4 PRO HB2 H 2.301 0.020 2 19 204 4 PRO HB3 H 1.913 0.020 2 20 204 4 PRO HG2 H 1.994 0.020 2 21 204 4 PRO HG3 H 1.994 0.020 2 22 204 4 PRO HD3 H 3.879 0.020 2 23 205 5 ASN HA H 4.842 0.020 1 24 205 5 ASN HB2 H 2.817 0.020 2 25 205 5 ASN HB3 H 2.748 0.020 2 26 206 6 PRO HD2 H 3.618 0.020 2 27 207 7 ASP HA H 4.516 0.020 1 28 207 7 ASP HB2 H 2.578 0.020 2 29 207 7 ASP HB3 H 2.578 0.020 2 30 208 8 TYR HB2 H 3.070 0.020 2 31 208 8 TYR HB3 H 3.015 0.020 2 32 208 8 TYR HD1 H 7.073 0.020 1 33 208 8 TYR HE1 H 6.814 0.020 1 34 208 8 TYR HE2 H 6.814 0.020 1 35 208 8 TYR HD2 H 7.073 0.020 1 36 209 9 GLU HA H 4.591 0.020 1 37 209 9 GLU HB2 H 2.028 0.020 2 38 209 9 GLU HB3 H 1.905 0.020 2 39 209 9 GLU HG2 H 2.282 0.020 2 40 209 9 GLU HG3 H 2.282 0.020 2 41 210 10 PRO HA H 4.454 0.020 1 42 210 10 PRO HB2 H 2.317 0.020 2 43 210 10 PRO HB3 H 1.920 0.020 2 44 210 10 PRO HG2 H 2.012 0.020 2 45 210 10 PRO HG3 H 2.012 0.020 2 46 210 10 PRO HD2 H 3.665 0.020 2 47 210 10 PRO HD3 H 3.841 0.020 2 48 211 11 ILE H H 8.336 0.020 1 49 211 11 ILE HA H 4.151 0.020 1 50 211 11 ILE HB H 1.926 0.020 1 51 211 11 ILE HG2 H 1.015 0.020 1 52 211 11 ILE HG12 H 1.636 0.020 2 53 211 11 ILE HG13 H 1.298 0.020 2 54 211 11 ILE HD1 H 0.979 0.020 1 55 212 12 ARG H H 7.946 0.020 1 56 212 12 ARG HA H 4.245 0.020 1 57 212 12 ARG HB2 H 1.906 0.020 2 58 212 12 ARG HB3 H 1.743 0.020 2 59 212 12 ARG HG2 H 1.605 0.020 2 60 212 12 ARG HG3 H 1.605 0.020 2 61 212 12 ARG HD2 H 3.228 0.020 2 62 212 12 ARG HD3 H 3.228 0.020 2 stop_ save_