data_5515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the Dishevelled DIX domain ; _BMRB_accession_number 5515 _BMRB_flat_file_name bmr5515.str _Entry_type original _Submission_date 2002-09-09 _Accession_date 2002-09-09 _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 Kutateladze Tatiana G. . 2 Capelluto Daniel G.S. . 3 Overduin Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 506 "13C chemical shifts" 311 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-14 original author . stop_ _Original_release_date 2004-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of the Dishevelled DIX domain' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kutateladze Tatiana G. . 2 Capelluto Daniel G.S. . 3 Overduin Michael . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_Dvl2_Dix _Saveframe_category molecular_system _Mol_system_name 'Dishevelled-2 DIX dimer' _Abbreviation_common 'Dvl2 Dix' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dix subunit 1' $Dix 'Dix subunit 2' $Dix stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Dix subunit 1' 1 'Dix subunit 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dix _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dvl2 Dix' _Abbreviation_common 'Dix domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GVGETKVIYHLDEEETPYLV KIPVPAERITLGDFKSVLQR PAGAKYFFKSMDQDFGVVKE EISDDNARLPCFNGRVVSWL VSSDT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLY 4 GLU 5 THR 6 LYS 7 VAL 8 ILE 9 TYR 10 HIS 11 LEU 12 ASP 13 GLU 14 GLU 15 GLU 16 THR 17 PRO 18 TYR 19 LEU 20 VAL 21 LYS 22 ILE 23 PRO 24 VAL 25 PRO 26 ALA 27 GLU 28 ARG 29 ILE 30 THR 31 LEU 32 GLY 33 ASP 34 PHE 35 LYS 36 SER 37 VAL 38 LEU 39 GLN 40 ARG 41 PRO 42 ALA 43 GLY 44 ALA 45 LYS 46 TYR 47 PHE 48 PHE 49 LYS 50 SER 51 MET 52 ASP 53 GLN 54 ASP 55 PHE 56 GLY 57 VAL 58 VAL 59 LYS 60 GLU 61 GLU 62 ILE 63 SER 64 ASP 65 ASP 66 ASN 67 ALA 68 ARG 69 LEU 70 PRO 71 CYS 72 PHE 73 ASN 74 GLY 75 ARG 76 VAL 77 VAL 78 SER 79 TRP 80 LEU 81 VAL 82 SER 83 SER 84 ASP 85 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 DBJ BAE20679 "unnamed protein product [Mus musculus]" 100.00 345 100.00 100.00 3.02e-53 DBJ BAE27460 "unnamed protein product [Mus musculus]" 100.00 736 100.00 100.00 8.10e-51 DBJ BAE35461 "unnamed protein product [Mus musculus]" 100.00 736 100.00 100.00 8.10e-51 DBJ BAE40307 "unnamed protein product [Mus musculus]" 100.00 736 100.00 100.00 8.10e-51 DBJ BAG59612 "unnamed protein product [Homo sapiens]" 100.00 730 98.82 98.82 3.52e-50 GB AAB65243 "dishevelled 2 [Homo sapiens]" 100.00 736 98.82 98.82 3.29e-50 GB AAC52827 "similar to Dvl-1 product encoded by GenBank Accession Number U10115; dishevelled segment polarity protein homolog [Mus musculus" 100.00 736 100.00 100.00 7.71e-51 GB AAH14844 "Dishevelled, dsh homolog 2 (Drosophila) [Homo sapiens]" 100.00 736 98.82 98.82 3.29e-50 GB AAH53050 "Dishevelled 2, dsh homolog (Drosophila) [Mus musculus]" 100.00 736 100.00 100.00 8.10e-51 GB AAH92396 "Dishevelled 2, dsh homolog (Drosophila) [Mus musculus]" 100.00 736 100.00 100.00 8.02e-51 REF NP_001178311 "segment polarity protein dishevelled homolog DVL-2 [Bos taurus]" 100.00 740 98.82 98.82 4.90e-50 REF NP_001181735 "segment polarity protein dishevelled homolog DVL-2 [Macaca mulatta]" 98.82 730 100.00 100.00 8.45e-49 REF NP_004413 "segment polarity protein dishevelled homolog DVL-2 [Homo sapiens]" 100.00 736 98.82 98.82 3.29e-50 REF NP_031914 "segment polarity protein dishevelled homolog DVL-2 [Mus musculus]" 100.00 736 100.00 100.00 8.10e-51 REF XP_001106375 "PREDICTED: segment polarity protein dishevelled homolog DVL-2-like isoform 5 [Macaca mulatta]" 98.82 736 100.00 100.00 9.29e-49 SP O14641 "RecName: Full=Segment polarity protein dishevelled homolog DVL-2; Short=Dishevelled-2; AltName: Full=DSH homolog 2 [Homo sapien" 100.00 736 98.82 98.82 3.29e-50 SP Q60838 "RecName: Full=Segment polarity protein dishevelled homolog DVL-2; Short=Dishevelled-2; AltName: Full=DSH homolog 2 [Mus musculu" 100.00 736 100.00 100.00 8.10e-51 TPG DAA18923 "TPA: dishevelled, dsh homolog 2 [Bos taurus]" 100.00 736 98.82 98.82 4.00e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Dix Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Dix 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Dix 1.0 mM 0.2 1.0 '[U-95% 13C; U-90% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_1H,15N-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _Sample_label . save_ save_CBCA(CO)NNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_H(CCO)NH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH TOCSY' _Sample_label . save_ save_C(CO)NH_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO)NH TOCSY' _Sample_label . save_ save_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_HSQC-NOESY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-NOESY-HSQC _Sample_label . save_ save_1H-15N_HMQCJ_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQCJ' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO)NH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQCJ' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Dix subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY H H 8.45 0.05 1 2 . 1 GLY HA2 H 4.00 0.05 1 3 . 1 GLY HA3 H 4.00 0.05 1 4 . 1 GLY C C 173.96 0.1 1 5 . 1 GLY CA C 45.34 0.1 1 6 . 1 GLY N N 109.92 0.1 1 7 . 2 VAL H H 8.09 0.05 1 8 . 2 VAL HA H 4.15 0.05 1 9 . 2 VAL HB H 2.12 0.05 1 10 . 2 VAL HG1 H 0.95 0.05 1 11 . 2 VAL HG2 H 0.95 0.05 1 12 . 2 VAL C C 176.61 0.1 1 13 . 2 VAL CA C 62.58 0.1 1 14 . 2 VAL CB C 32.67 0.1 1 15 . 2 VAL CG1 C 21.16 0.1 1 16 . 2 VAL CG2 C 21.16 0.1 1 17 . 2 VAL N N 119.08 0.1 1 18 . 3 GLY H H 8.58 0.05 1 19 . 3 GLY HA2 H 3.96 0.05 1 20 . 3 GLY HA3 H 3.96 0.05 1 21 . 3 GLY C C 176.06 0.1 1 22 . 3 GLY CA C 45.41 0.1 1 23 . 3 GLY N N 112.37 0.1 1 24 . 4 GLU H H 8.29 0.05 1 25 . 4 GLU HA H 4.36 0.05 1 26 . 4 GLU HB2 H 1.95 0.05 2 27 . 4 GLU HB3 H 2.09 0.05 2 28 . 4 GLU HG2 H 2.24 0.05 1 29 . 4 GLU HG3 H 2.24 0.05 1 30 . 4 GLU C C 174.08 0.1 1 31 . 4 GLU CA C 56.54 0.1 1 32 . 4 GLU CB C 30.46 0.1 1 33 . 4 GLU CG C 36.32 0.1 1 34 . 4 GLU N N 120.81 0.1 1 35 . 5 THR H H 8.24 0.05 1 36 . 5 THR HA H 4.31 0.05 1 37 . 5 THR HB H 4.17 0.05 1 38 . 5 THR HG2 H 1.2 0.05 1 39 . 5 THR C C 174.12 0.1 1 40 . 5 THR CA C 62.35 0.1 1 41 . 5 THR CB C 69.77 0.1 1 42 . 5 THR CG2 C 21.71 0.1 1 43 . 5 THR N N 116.15 0.1 1 44 . 6 LYS H H 8.34 0.05 1 45 . 6 LYS HA H 4.4 0.05 1 46 . 6 LYS HB2 H 1.78 0.05 1 47 . 6 LYS HB3 H 1.78 0.05 1 48 . 6 LYS HG2 H 1.36 0.05 1 49 . 6 LYS HG3 H 1.36 0.05 1 50 . 6 LYS HD2 H 1.42 0.05 1 51 . 6 LYS HD3 H 1.42 0.05 1 52 . 6 LYS HE2 H 3.06 0.05 1 53 . 6 LYS HE3 H 3.06 0.05 1 54 . 6 LYS C C 175.9 0.1 1 55 . 6 LYS CA C 56.22 0.1 1 56 . 6 LYS CB C 33.25 0.1 1 57 . 6 LYS CG C 24.74 0.1 1 58 . 6 LYS CD C 29.2 0.1 1 59 . 6 LYS CE C 42.1 0.1 1 60 . 6 LYS N N 124.17 0.1 1 61 . 7 VAL H H 8.18 0.05 1 62 . 7 VAL HA H 4.07 0.05 1 63 . 7 VAL HB H 1.97 0.05 1 64 . 7 VAL HG1 H 0.78 0.05 2 65 . 7 VAL HG2 H 0.89 0.05 2 66 . 7 VAL C C 175.42 0.1 1 67 . 7 VAL CA C 62.37 0.1 1 68 . 7 VAL CB C 32.83 0.1 1 69 . 7 VAL CG1 C 21.08 0.1 1 70 . 7 VAL CG2 C 21.08 0.1 1 71 . 7 VAL N N 121.42 0.1 1 72 . 8 ILE H H 8.13 0.05 1 73 . 8 ILE HA H 4.15 0.05 1 74 . 8 ILE HB H 1.77 0.05 1 75 . 8 ILE HG12 H 1.4 0.05 1 76 . 8 ILE HG13 H 1.4 0.05 1 77 . 8 ILE HG2 H 0.75 0.05 1 78 . 8 ILE HD1 H 0.75 0.05 1 79 . 8 ILE C C 175.12 0.1 1 80 . 8 ILE CA C 60.84 0.1 1 81 . 8 ILE CB C 38.77 0.1 1 82 . 8 ILE CG1 C 27.28 0.1 1 83 . 8 ILE CG2 C 17.56 0.1 1 84 . 8 ILE CD1 C 12.92 0.1 1 85 . 8 ILE N N 123.73 0.1 1 86 . 9 TYR H H 8.05 0.05 1 87 . 9 TYR HA H 4.6 0.05 1 88 . 9 TYR HB2 H 2.87 0.05 2 89 . 9 TYR HB3 H 2.92 0.05 2 90 . 9 TYR HD1 H 7.05 0.05 1 91 . 9 TYR HD2 H 7.05 0.05 1 92 . 9 TYR HE1 H 6.77 0.05 1 93 . 9 TYR HE2 H 6.77 0.05 1 94 . 9 TYR C C 174.68 0.1 1 95 . 9 TYR CA C 57.43 0.1 1 96 . 9 TYR CB C 39.36 0.1 1 97 . 9 TYR N N 123.17 0.1 1 98 . 10 HIS H H 8.31 0.05 1 99 . 10 HIS HA H 4.65 0.05 1 100 . 10 HIS HB2 H 3.08 0.05 2 101 . 10 HIS HB3 H 3.19 0.05 2 102 . 10 HIS HD2 H 7.2 0.05 1 103 . 10 HIS HE1 H 8.48 0.05 1 104 . 10 HIS C C 173.8 0.1 1 105 . 10 HIS CA C 55.28 0.1 1 106 . 10 HIS CB C 29.75 0.1 1 107 . 10 HIS N N 120.34 0.1 1 108 . 11 LEU H H 8.32 0.05 1 109 . 11 LEU HA H 4.35 0.05 1 110 . 11 LEU HB2 H 1.7 0.05 1 111 . 11 LEU HB3 H 1.7 0.05 1 112 . 11 LEU HG H 1.6 0.05 1 113 . 11 LEU HD1 H 0.92 0.05 1 114 . 11 LEU HD2 H 0.92 0.05 1 115 . 11 LEU C C 176.47 0.1 1 116 . 11 LEU CA C 55.11 0.1 1 117 . 11 LEU CB C 42.58 0.1 1 118 . 11 LEU CG C 27.12 0.1 1 119 . 11 LEU CD1 C 25.15 0.1 2 120 . 11 LEU CD2 C 23.85 0.1 2 121 . 11 LEU N N 123.83 0.1 1 122 . 12 ASP H H 8.44 0.05 1 123 . 12 ASP HA H 4.57 0.05 1 124 . 12 ASP HB2 H 2.62 0.05 2 125 . 12 ASP HB3 H 2.71 0.05 2 126 . 12 ASP CA C 54.45 0.1 1 127 . 12 ASP CB C 41.13 0.1 1 128 . 12 ASP N N 120.94 0.1 1 129 . 13 GLU H H 8.35 0.05 1 130 . 13 GLU HA H 4.26 0.05 1 131 . 13 GLU HB2 H 2.26 0.05 1 132 . 13 GLU HB3 H 2.26 0.05 1 133 . 13 GLU HG2 H 2.07 0.05 2 134 . 13 GLU HG3 H 1.96 0.05 2 135 . 13 GLU C C 176.42 0.1 1 136 . 13 GLU CA C 56.86 0.1 1 137 . 13 GLU CB C 30.35 0.1 1 138 . 13 GLU CG C 36.31 0.1 1 139 . 13 GLU N N 120.91 0.1 1 140 . 14 GLU H H 8.35 0.05 1 141 . 14 GLU HA H 4.27 0.05 1 142 . 14 GLU HB2 H 2.25 0.05 1 143 . 14 GLU HB3 H 2.25 0.05 1 144 . 14 GLU HG2 H 2.04 0.05 2 145 . 14 GLU HG3 H 1.93 0.05 2 146 . 14 GLU C C 176.21 0.1 1 147 . 14 GLU CA C 56.6 0.1 1 148 . 14 GLU CB C 30.43 0.1 1 149 . 14 GLU CG C 36.22 0.1 1 150 . 14 GLU N N 121 0.1 1 151 . 15 GLU H H 8.36 0.05 1 152 . 15 GLU HA H 4.32 0.05 1 153 . 15 GLU HB2 H 2.23 0.05 2 154 . 15 GLU HB3 H 2.29 0.05 2 155 . 15 GLU HG2 H 1.96 0.05 2 156 . 15 GLU HG3 H 2.06 0.05 2 157 . 15 GLU C C 176.26 0.1 1 158 . 15 GLU CA C 56.52 0.1 1 159 . 15 GLU CB C 30.43 0.1 1 160 . 15 GLU CG C 36.19 0.1 1 161 . 15 GLU N N 122.1 0.1 1 162 . 16 THR H H 8.2 0.05 1 163 . 16 THR HA H 4.53 0.05 1 164 . 16 THR HB H 4.1 0.05 1 165 . 16 THR HG2 H 1.2 0.05 1 166 . 16 THR CA C 60.06 0.1 1 167 . 16 THR CB C 69.5 0.1 1 168 . 16 THR N N 117.26 0.1 1 169 . 17 PRO HA H 4.41 0.05 1 170 . 17 PRO HB2 H 2.24 0.05 2 171 . 17 PRO HB3 H 1.96 0.05 2 172 . 17 PRO HG2 H 2.08 0.05 1 173 . 17 PRO HG3 H 2.08 0.05 1 174 . 17 PRO HD2 H 3.66 0.05 1 175 . 17 PRO HD3 H 3.66 0.05 1 176 . 17 PRO C C 176.46 0.1 1 177 . 17 PRO CA C 63.4 0.1 1 178 . 17 PRO CB C 32.05 0.1 1 179 . 17 PRO CG C 27.15 0.1 1 180 . 17 PRO CD C 50.9 0.1 1 181 . 18 TYR H H 8.16 0.05 1 182 . 18 TYR HA H 4.42 0.05 1 183 . 18 TYR HB2 H 2.85 0.05 2 184 . 18 TYR HB3 H 3.01 0.05 2 185 . 18 TYR HD1 H 6.84 0.05 1 186 . 18 TYR HD2 H 6.84 0.05 1 187 . 18 TYR HE1 H 7.11 0.05 1 188 . 18 TYR HE2 H 7.11 0.05 1 189 . 18 TYR C C 175.64 0.1 1 190 . 18 TYR CA C 58.65 0.1 1 191 . 18 TYR CB C 38.53 0.1 1 192 . 18 TYR N N 118.51 0.1 1 193 . 19 LEU H H 8.1 0.05 1 194 . 19 LEU HA H 4.3 0.05 1 195 . 19 LEU HB2 H 1.7 0.05 1 196 . 19 LEU HB3 H 1.7 0.05 1 197 . 19 LEU HG H 1.63 0.05 1 198 . 19 LEU HD1 H 0.91 0.05 1 199 . 19 LEU HD2 H 0.91 0.05 1 200 . 19 LEU C C 176.61 0.1 1 201 . 19 LEU CA C 56.05 0.1 1 202 . 19 LEU CB C 42.48 0.1 1 203 . 19 LEU CD1 C 25.18 0.1 2 204 . 19 LEU N N 119.94 0.1 1 205 . 20 VAL H H 7.74 0.05 1 206 . 20 VAL HA H 4.15 0.05 1 207 . 20 VAL HB H 2.11 0.05 1 208 . 20 VAL HG1 H 0.94 0.05 1 209 . 20 VAL HG2 H 0.94 0.05 1 210 . 20 VAL C C 175.06 0.1 1 211 . 20 VAL CA C 62.02 0.1 1 212 . 20 VAL CB C 32.99 0.1 1 213 . 20 VAL CG1 C 20.89 0.1 2 214 . 20 VAL CG2 C 21.35 0.1 2 215 . 20 VAL N N 116.73 0.1 1 216 . 21 LYS H H 8.1 0.05 1 217 . 21 LYS HA H 4.4 0.05 1 218 . 21 LYS HB2 H 1.83 0.05 1 219 . 21 LYS HB3 H 1.83 0.05 1 220 . 21 LYS HG2 H 1.41 0.05 1 221 . 21 LYS HG3 H 1.41 0.05 1 222 . 21 LYS HD2 H 1.74 0.05 1 223 . 21 LYS HD3 H 1.74 0.05 1 224 . 21 LYS HE2 H 2.96 0.05 1 225 . 21 LYS HE3 H 2.96 0.05 1 226 . 21 LYS C C 175.61 0.1 1 227 . 21 LYS CA C 55.67 0.1 1 228 . 21 LYS CB C 33.1 0.1 1 229 . 21 LYS CG C 24.91 0.1 1 230 . 21 LYS CE C 42.02 0.1 1 231 . 21 LYS N N 122.66 0.1 1 232 . 22 ILE H H 8.05 0.05 1 233 . 22 ILE HA H 4.38 0.05 1 234 . 22 ILE HB H 1.95 0.05 1 235 . 22 ILE HG12 H 1.2 0.05 2 236 . 22 ILE HG13 H 1.64 0.05 2 237 . 22 ILE HG2 H 0.93 0.05 1 238 . 22 ILE HD1 H 0.93 0.05 1 239 . 22 ILE CA C 58.48 0.1 1 240 . 22 ILE CB C 38.59 0.1 1 241 . 22 ILE N N 122.1 0.1 1 242 . 23 PRO HA H 4.56 0.05 1 243 . 23 PRO HB2 H 2.01 0.05 2 244 . 23 PRO HB3 H 2.17 0.05 2 245 . 23 PRO HG2 H 2.07 0.05 1 246 . 23 PRO HG3 H 2.07 0.05 1 247 . 23 PRO HD2 H 3.61 0.05 2 248 . 23 PRO HD3 H 3.78 0.05 2 249 . 23 PRO C C 175.13 0.1 1 250 . 23 PRO CA C 63.07 0.1 1 251 . 23 PRO CB C 31.31 0.1 1 252 . 23 PRO CG C 27.41 0.1 1 253 . 23 PRO CD C 48.9 0.1 1 254 . 24 VAL H H 7.84 0.05 1 255 . 24 VAL HA H 4.41 0.05 1 256 . 24 VAL HB H 2.02 0.05 1 257 . 24 VAL HG1 H 0.93 0.05 1 258 . 24 VAL HG2 H 0.93 0.05 1 259 . 24 VAL CA C 59.59 0.1 1 260 . 24 VAL CB C 33.07 0.1 1 261 . 24 VAL N N 118.88 0.1 1 262 . 25 PRO HA H 4.5 0.05 1 263 . 25 PRO HB2 H 2.00 0.05 2 264 . 25 PRO HB3 H 2.33 0.05 2 265 . 25 PRO HG2 H 2.04 0.05 1 266 . 25 PRO HG3 H 2.04 0.05 1 267 . 25 PRO HD2 H 3.58 0.05 1 268 . 25 PRO HD3 H 3.58 0.05 1 269 . 25 PRO C C 175.42 0.1 1 270 . 25 PRO CA C 62.94 0.1 1 271 . 25 PRO CB C 31.73 0.1 1 272 . 25 PRO CG C 27.62 0.1 1 273 . 26 ALA H H 8.45 0.05 1 274 . 26 ALA HA H 4.15 0.05 1 275 . 26 ALA HB H 1.43 0.05 1 276 . 26 ALA C C 177.99 0.1 1 277 . 26 ALA CA C 53.62 0.1 1 278 . 26 ALA CB C 19.27 0.1 1 279 . 26 ALA N N 123.75 0.1 1 280 . 27 GLU H H 8.46 0.05 1 281 . 27 GLU HA H 4.25 0.05 1 282 . 27 GLU HB2 H 1.99 0.05 1 283 . 27 GLU HB3 H 1.99 0.05 1 284 . 27 GLU HG2 H 2.26 0.05 1 285 . 27 GLU HG3 H 2.26 0.05 1 286 . 27 GLU C C 176.2 0.1 1 287 . 27 GLU CA C 56.89 0.1 1 288 . 27 GLU CB C 30.11 0.1 1 289 . 27 GLU CG C 36.17 0.1 1 290 . 27 GLU N N 116.36 0.1 1 291 . 28 ARG H H 8.12 0.05 1 292 . 28 ARG HA H 4.36 0.05 1 293 . 28 ARG HB2 H 1.78 0.05 1 294 . 28 ARG HB3 H 1.78 0.05 1 295 . 28 ARG HG2 H 1.65 0.05 1 296 . 28 ARG HG3 H 1.65 0.05 1 297 . 28 ARG HD2 H 3.21 0.05 1 298 . 28 ARG HD3 H 3.21 0.05 1 299 . 28 ARG C C 175.53 0.1 1 300 . 28 ARG CA C 55.94 0.1 1 301 . 28 ARG CB C 30.69 0.1 1 302 . 28 ARG CG C 27.49 0.1 1 303 . 28 ARG CD C 43.22 0.1 1 304 . 28 ARG N N 118.5 0.1 1 305 . 29 ILE H H 7.71 0.05 1 306 . 29 ILE HA H 4.29 0.05 1 307 . 29 ILE HB H 1.92 0.05 1 308 . 29 ILE HG12 H 1.18 0.05 2 309 . 29 ILE HG13 H 1.6 0.05 2 310 . 29 ILE HG2 H 0.88 0.05 1 311 . 29 ILE HD1 H 0.88 0.05 1 312 . 29 ILE C C 174.55 0.1 1 313 . 29 ILE CA C 60.66 0.1 1 314 . 29 ILE CB C 38.79 0.1 1 315 . 29 ILE CG1 C 27.4 0.1 1 316 . 29 ILE CG2 C 18.02 0.1 1 317 . 29 ILE CD1 C 13.45 0.1 1 318 . 29 ILE N N 120.38 0.1 1 319 . 30 THR H H 8.3 0.05 1 320 . 30 THR HA H 4.47 0.05 1 321 . 30 THR HB H 4.21 0.05 1 322 . 30 THR HG2 H 1.21 0.05 1 323 . 30 THR C C 175.07 0.1 1 324 . 30 THR CA C 60.07 0.1 1 325 . 30 THR CB C 71.76 0.1 1 326 . 30 THR CG2 C 21.46 0.1 1 327 . 30 THR N N 115.64 0.1 1 328 . 31 LEU H H 9.04 0.05 1 329 . 31 LEU HA H 4.23 0.05 1 330 . 31 LEU HB2 H 1.79 0.05 1 331 . 31 LEU HB3 H 1.79 0.05 1 332 . 31 LEU HG H 1.68 0.05 1 333 . 31 LEU HD1 H 0.92 0.05 1 334 . 31 LEU HD2 H 0.92 0.05 1 335 . 31 LEU C C 178.8 0.1 1 336 . 31 LEU CA C 57.49 0.1 1 337 . 31 LEU CB C 41.91 0.1 1 338 . 31 LEU CG C 25.13 0.1 1 339 . 31 LEU CD1 C 24.45 0.1 2 340 . 31 LEU N N 122.74 0.1 1 341 . 32 GLY H H 8.51 0.05 1 342 . 32 GLY HA2 H 3.94 0.05 2 343 . 32 GLY HA3 H 3.98 0.05 2 344 . 32 GLY C C 175.86 0.1 1 345 . 32 GLY CA C 46.75 0.1 1 346 . 32 GLY N N 105.8 0.1 1 347 . 33 ASP H H 8.03 0.05 1 348 . 33 ASP HA H 4.56 0.05 1 349 . 33 ASP HB2 H 2.58 0.05 2 350 . 33 ASP HB3 H 2.81 0.05 2 351 . 33 ASP C C 177.77 0.1 1 352 . 33 ASP CA C 56.43 0.1 1 353 . 33 ASP CB C 40.91 0.1 1 354 . 33 ASP N N 121.59 0.1 1 355 . 34 PHE H H 8.05 0.05 1 356 . 34 PHE HA H 4.34 0.05 1 357 . 34 PHE HB2 H 3.2 0.05 1 358 . 34 PHE HB3 H 3.2 0.05 1 359 . 34 PHE HD1 H 7.24 0.05 1 360 . 34 PHE HD2 H 7.24 0.05 1 361 . 34 PHE HE1 H 7.2 0.05 1 362 . 34 PHE HE2 H 7.2 0.05 1 363 . 34 PHE HZ H 7.13 0.05 1 364 . 34 PHE C C 176.56 0.1 1 365 . 34 PHE CA C 60.11 0.1 1 366 . 34 PHE CB C 39.14 0.1 1 367 . 34 PHE N N 119.36 0.1 1 368 . 35 LYS H H 8.18 0.05 1 369 . 35 LYS HA H 3.83 0.05 1 370 . 35 LYS HB2 H 1.92 0.05 1 371 . 35 LYS HB3 H 1.92 0.05 1 372 . 35 LYS HG2 H 1.39 0.05 1 373 . 35 LYS HG3 H 1.39 0.05 1 374 . 35 LYS HD2 H 1.52 0.05 1 375 . 35 LYS HD3 H 1.52 0.05 1 376 . 35 LYS HE2 H 2.95 0.05 1 377 . 35 LYS HE3 H 2.95 0.05 1 378 . 35 LYS C C 177.97 0.1 1 379 . 35 LYS CA C 59.96 0.1 1 380 . 35 LYS CB C 32.29 0.1 1 381 . 35 LYS CG C 25.74 0.1 1 382 . 35 LYS CE C 41.83 0.1 1 383 . 35 LYS N N 117.86 0.1 1 384 . 36 SER H H 7.92 0.05 1 385 . 36 SER HA H 4.26 0.05 1 386 . 36 SER HB2 H 4.00 0.05 1 387 . 36 SER HB3 H 4.00 0.05 1 388 . 36 SER C C 176.28 0.1 1 389 . 36 SER CA C 60.98 0.1 1 390 . 36 SER CB C 62.97 0.1 1 391 . 36 SER N N 113 0.1 1 392 . 37 VAL H H 7.56 0.05 1 393 . 37 VAL HA H 3.96 0.05 1 394 . 37 VAL HB H 2.26 0.05 1 395 . 37 VAL HG1 H 0.8 0.05 2 396 . 37 VAL HG2 H 1.01 0.05 2 397 . 37 VAL C C 176.12 0.1 1 398 . 37 VAL CA C 64.29 0.1 1 399 . 37 VAL CB C 31.76 0.1 1 400 . 37 VAL CG1 C 21.72 0.1 1 401 . 37 VAL CG2 C 21.72 0.1 1 402 . 37 VAL N N 119.29 0.1 1 403 . 38 LEU H H 7.44 0.05 1 404 . 38 LEU HA H 4.17 0.05 1 405 . 38 LEU HB2 H 1.71 0.05 1 406 . 38 LEU HB3 H 1.71 0.05 1 407 . 38 LEU HG H 1.56 0.05 1 408 . 38 LEU HD1 H 0.84 0.05 2 409 . 38 LEU HD2 H 0.98 0.05 2 410 . 38 LEU C C 176.35 0.1 1 411 . 38 LEU CA C 55.68 0.1 1 412 . 38 LEU CB C 41.85 0.1 1 413 . 38 LEU CG C 25.66 0.1 1 414 . 38 LEU CD1 C 23.29 0.1 2 415 . 38 LEU N N 117.68 0.1 1 416 . 39 GLN H H 7.5 0.05 1 417 . 39 GLN HA H 4.32 0.05 1 418 . 39 GLN HB2 H 2.34 0.05 1 419 . 39 GLN HB3 H 2.34 0.05 1 420 . 39 GLN HG2 H 2.02 0.05 1 421 . 39 GLN HG3 H 2.02 0.05 1 422 . 39 GLN HE21 H 6.85 0.05 2 423 . 39 GLN HE22 H 7.47 0.05 2 424 . 39 GLN C C 175.68 0.1 1 425 . 39 GLN CA C 55.7 0.1 1 426 . 39 GLN CB C 29.51 0.1 1 427 . 39 GLN CG C 34.11 0.1 1 428 . 39 GLN N N 115.35 0.1 1 429 . 39 GLN NE2 N 111.67 0.1 1 430 . 40 ARG H H 7.98 0.05 1 431 . 40 ARG HA H 4.53 0.05 1 432 . 40 ARG HB2 H 1.89 0.05 1 433 . 40 ARG HB3 H 1.89 0.05 1 434 . 40 ARG HG2 H 1.76 0.05 1 435 . 40 ARG HG3 H 1.76 0.05 1 436 . 40 ARG HD2 H 3.22 0.05 1 437 . 40 ARG HD3 H 3.22 0.05 1 438 . 40 ARG CA C 55.25 0.1 1 439 . 40 ARG CB C 29.85 0.1 1 440 . 40 ARG N N 120.95 0.1 1 441 . 41 PRO HA H 4.45 0.05 1 442 . 41 PRO HB2 H 1.96 0.05 2 443 . 41 PRO HB3 H 2.32 0.05 2 444 . 41 PRO HG2 H 2.07 0.05 1 445 . 41 PRO HG3 H 2.07 0.05 1 446 . 41 PRO HD2 H 3.66 0.05 1 447 . 41 PRO HD3 H 3.66 0.05 1 448 . 41 PRO C C 177.02 0.1 1 449 . 41 PRO CA C 64.07 0.1 1 450 . 41 PRO CB C 31.82 0.1 1 451 . 41 PRO CG C 27.61 0.1 1 452 . 42 ALA H H 8.52 0.05 1 453 . 42 ALA HA H 4.21 0.05 1 454 . 42 ALA HB H 1.44 0.05 1 455 . 42 ALA C C 178.82 0.1 1 456 . 42 ALA CA C 53.76 0.1 1 457 . 42 ALA CB C 18.91 0.1 1 458 . 42 ALA N N 122.85 0.1 1 459 . 43 GLY H H 8.43 0.05 1 460 . 43 GLY HA2 H 3.99 0.05 1 461 . 43 GLY HA3 H 3.99 0.05 1 462 . 43 GLY C C 174.49 0.1 1 463 . 43 GLY CA C 45.93 0.1 1 464 . 43 GLY N N 106.33 0.1 1 465 . 44 ALA H H 8.15 0.05 1 466 . 44 ALA HA H 4.21 0.05 1 467 . 44 ALA HB H 1.45 0.05 1 468 . 44 ALA C C 177.99 0.1 1 469 . 44 ALA CA C 53.77 0.1 1 470 . 44 ALA CB C 19.06 0.1 1 471 . 44 ALA N N 122.97 0.1 1 472 . 45 LYS H H 8.08 0.05 1 473 . 45 LYS HA H 4.09 0.05 1 474 . 45 LYS HB2 H 1.72 0.05 1 475 . 45 LYS HB3 H 1.72 0.05 1 476 . 45 LYS HG2 H 1.25 0.05 1 477 . 45 LYS HG3 H 1.25 0.05 1 478 . 45 LYS HD2 H 1.63 0.05 1 479 . 45 LYS HD3 H 1.63 0.05 1 480 . 45 LYS HE2 H 2.9 0.05 1 481 . 45 LYS HE3 H 2.9 0.05 1 482 . 45 LYS C C 176.84 0.1 1 483 . 45 LYS CA C 58.01 0.1 1 484 . 45 LYS CB C 32.58 0.1 1 485 . 45 LYS CG C 24.84 0.1 1 486 . 45 LYS CE C 42.06 0.1 1 487 . 45 LYS N N 117.33 0.1 1 488 . 46 TYR H H 7.8 0.05 1 489 . 46 TYR HA H 4.37 0.05 1 490 . 46 TYR HB2 H 2.86 0.05 1 491 . 46 TYR HB3 H 2.86 0.05 1 492 . 46 TYR HD1 H 6.79 0.05 1 493 . 46 TYR HD2 H 6.79 0.05 1 494 . 46 TYR HE1 H 7.04 0.05 1 495 . 46 TYR HE2 H 7.04 0.05 1 496 . 46 TYR C C 176.01 0.1 1 497 . 46 TYR CA C 59.24 0.1 1 498 . 46 TYR CB C 38.73 0.1 1 499 . 46 TYR N N 118 0.1 1 500 . 47 PHE H H 7.92 0.05 1 501 . 47 PHE HA H 4.26 0.05 1 502 . 47 PHE HB2 H 2.91 0.05 1 503 . 47 PHE HB3 H 2.91 0.05 1 504 . 47 PHE HD1 H 7.23 0.05 1 505 . 47 PHE HD2 H 7.23 0.05 1 506 . 47 PHE HE1 H 7.18 0.05 1 507 . 47 PHE HE2 H 7.18 0.05 1 508 . 47 PHE HZ H 7.07 0.05 1 509 . 47 PHE C C 175.39 0.1 1 510 . 47 PHE CA C 59.29 0.1 1 511 . 47 PHE CB C 39.69 0.1 1 512 . 47 PHE N N 117.78 0.1 1 513 . 48 PHE H H 7.9 0.05 1 514 . 48 PHE HA H 4.55 0.05 1 515 . 48 PHE HB2 H 3.00 0.05 2 516 . 48 PHE HB3 H 3.23 0.05 2 517 . 48 PHE HD1 H 7.35 0.05 1 518 . 48 PHE HD2 H 7.35 0.05 1 519 . 48 PHE HE1 H 7.3 0.05 1 520 . 48 PHE HE2 H 7.3 0.05 1 521 . 48 PHE HZ H 7.19 0.05 1 522 . 48 PHE C C 175.79 0.1 1 523 . 48 PHE CA C 58.13 0.1 1 524 . 48 PHE CB C 39.34 0.1 1 525 . 48 PHE N N 116.99 0.1 1 526 . 49 LYS H H 8.15 0.05 1 527 . 49 LYS HA H 4.26 0.05 1 528 . 49 LYS HB2 H 1.81 0.05 1 529 . 49 LYS HB3 H 1.81 0.05 1 530 . 49 LYS HG2 H 1.44 0.05 1 531 . 49 LYS HG3 H 1.44 0.05 1 532 . 49 LYS HD2 H 1.68 0.05 1 533 . 49 LYS HD3 H 1.68 0.05 1 534 . 49 LYS C C 176.78 0.1 1 535 . 49 LYS CA C 57.15 0.1 1 536 . 49 LYS CB C 32.91 0.1 1 537 . 49 LYS CG C 24.74 0.1 1 538 . 49 LYS CD C 29.38 0.1 1 539 . 49 LYS CE C 42.06 0.1 1 540 . 49 LYS N N 121 0.1 1 541 . 50 SER H H 8.22 0.05 1 542 . 50 SER HA H 4.36 0.05 1 543 . 50 SER HB2 H 3.85 0.05 1 544 . 50 SER HB3 H 3.85 0.05 1 545 . 50 SER C C 174.68 0.1 1 546 . 50 SER CA C 58.95 0.1 1 547 . 50 SER CB C 63.61 0.1 1 548 . 50 SER N N 115.51 0.1 1 549 . 51 MET H H 8.16 0.05 1 550 . 51 MET HA H 4.44 0.05 1 551 . 51 MET HB2 H 2.02 0.05 2 552 . 51 MET HB3 H 2.11 0.05 2 553 . 51 MET HG2 H 2.47 0.05 2 554 . 51 MET HG3 H 2.55 0.05 2 555 . 51 MET HE H 2.11 0.05 1 556 . 51 MET C C 175.75 0.1 1 557 . 51 MET CA C 55.88 0.1 1 558 . 51 MET CB C 32.79 0.1 1 559 . 51 MET CG C 32.32 0.1 1 560 . 51 MET N N 121.12 0.1 1 561 . 52 ASP H H 8.17 0.05 1 562 . 52 ASP HA H 4.54 0.05 1 563 . 52 ASP HB2 H 2.62 0.05 2 564 . 52 ASP HB3 H 2.71 0.05 2 565 . 52 ASP C C 176.15 0.1 1 566 . 52 ASP CA C 54.65 0.1 1 567 . 52 ASP CB C 41.13 0.1 1 568 . 52 ASP N N 120.32 0.1 1 569 . 53 GLN H H 8.1 0.05 1 570 . 53 GLN HA H 4.22 0.05 1 571 . 53 GLN HB2 H 1.89 0.05 2 572 . 53 GLN HB3 H 2.00 0.05 2 573 . 53 GLN HG2 H 2.24 0.05 1 574 . 53 GLN HG3 H 2.24 0.05 1 575 . 53 GLN HE21 H 6.8 0.05 2 576 . 53 GLN HE22 H 7.47 0.05 2 577 . 53 GLN C C 176.06 0.1 1 578 . 53 GLN CA C 56 0.1 1 579 . 53 GLN CB C 29.59 0.1 1 580 . 53 GLN CG C 33.73 0.1 1 581 . 53 GLN N N 119.47 0.1 1 582 . 53 GLN NE2 N 112.26 0.1 1 583 . 54 ASP H H 8.23 0.05 1 584 . 54 ASP HA H 4.6 0.05 1 585 . 54 ASP HB2 H 2.56 0.05 2 586 . 54 ASP HB3 H 2.64 0.05 2 587 . 54 ASP C C 175.26 0.1 1 588 . 54 ASP CA C 54.24 0.1 1 589 . 54 ASP CB C 41.19 0.1 1 590 . 54 ASP N N 120.44 0.1 1 591 . 55 PHE H H 8.24 0.05 1 592 . 55 PHE HA H 4.54 0.05 1 593 . 55 PHE HB2 H 3.05 0.05 2 594 . 55 PHE HB3 H 3.22 0.05 2 595 . 55 PHE HD1 H 7.28 0.05 1 596 . 55 PHE HD2 H 7.28 0.05 1 597 . 55 PHE HE1 H 7.32 0.05 1 598 . 55 PHE HE2 H 7.32 0.05 1 599 . 55 PHE HZ H 7.24 0.05 1 600 . 55 PHE C C 176.17 0.1 1 601 . 55 PHE CA C 58.37 0.1 1 602 . 55 PHE CB C 39.24 0.1 1 603 . 55 PHE N N 120.5 0.1 1 604 . 56 GLY H H 8.4 0.05 1 605 . 56 GLY HA2 H 3.86 0.05 2 606 . 56 GLY HA3 H 3.91 0.05 2 607 . 56 GLY C C 173.97 0.1 1 608 . 56 GLY CA C 45.7 0.1 1 609 . 56 GLY N N 109.6 0.1 1 610 . 57 VAL H H 7.84 0.05 1 611 . 57 VAL HA H 4.1 0.05 1 612 . 57 VAL HB H 2.07 0.05 1 613 . 57 VAL HG1 H 0.93 0.05 1 614 . 57 VAL HG2 H 0.93 0.05 1 615 . 57 VAL C C 176.02 0.1 1 616 . 57 VAL CA C 62.65 0.1 1 617 . 57 VAL CB C 32.74 0.1 1 618 . 57 VAL CG1 C 21.08 0.1 2 619 . 57 VAL N N 119.25 0.1 1 620 . 58 VAL H H 8.16 0.05 1 621 . 58 VAL HA H 4.07 0.05 1 622 . 58 VAL HB H 2.06 0.05 1 623 . 58 VAL HG1 H 0.93 0.05 1 624 . 58 VAL HG2 H 0.93 0.05 1 625 . 58 VAL C C 175.83 0.1 1 626 . 58 VAL CA C 62.55 0.1 1 627 . 58 VAL CB C 32.61 0.1 1 628 . 58 VAL CG1 C 21.14 0.1 2 629 . 58 VAL N N 123.89 0.1 1 630 . 59 LYS H H 8.36 0.05 1 631 . 59 LYS HA H 4.27 0.05 1 632 . 59 LYS HB2 H 1.81 0.05 1 633 . 59 LYS HB3 H 1.81 0.05 1 634 . 59 LYS HG2 H 1.4 0.05 1 635 . 59 LYS HG3 H 1.4 0.05 1 636 . 59 LYS HD2 H 1.74 0.05 1 637 . 59 LYS HD3 H 1.74 0.05 1 638 . 59 LYS C C 176.13 0.1 1 639 . 59 LYS CA C 56.43 0.1 1 640 . 59 LYS CB C 33.19 0.1 1 641 . 59 LYS CG C 24.65 0.1 1 642 . 59 LYS CD C 28.82 0.1 1 643 . 59 LYS CE C 42.07 0.1 1 644 . 59 LYS N N 125.37 0.1 1 645 . 60 GLU H H 8.38 0.05 1 646 . 60 GLU HA H 4.3 0.05 1 647 . 60 GLU HB2 H 1.94 0.05 2 648 . 60 GLU HB3 H 2.04 0.05 2 649 . 60 GLU HG2 H 2.25 0.05 1 650 . 60 GLU HG3 H 2.25 0.05 1 651 . 60 GLU N N 122.4 0.1 1 652 . 61 GLU H H 8.35 0.05 1 653 . 61 GLU HA H 4.32 0.05 1 654 . 61 GLU HB2 H 1.94 0.05 2 655 . 61 GLU HB3 H 2.06 0.05 2 656 . 61 GLU HG2 H 2.25 0.05 1 657 . 61 GLU HG3 H 2.25 0.05 1 658 . 61 GLU C C 176.18 0.1 1 659 . 61 GLU CA C 56.22 0.1 1 660 . 61 GLU CB C 30.3 0.1 1 661 . 61 GLU CG C 35.98 0.1 1 662 . 61 GLU N N 120.91 0.1 1 663 . 62 ILE H H 8.19 0.05 1 664 . 62 ILE HA H 4.22 0.05 1 665 . 62 ILE HB H 1.89 0.05 1 666 . 62 ILE HG12 H 1.2 0.05 2 667 . 62 ILE HG13 H 1.54 0.05 2 668 . 62 ILE HG2 H 0.91 0.05 1 669 . 62 ILE HD1 H 0.91 0.05 1 670 . 62 ILE C C 175.96 0.1 1 671 . 62 ILE CA C 60.97 0.1 1 672 . 62 ILE CB C 38.6 0.1 1 673 . 62 ILE CG1 C 27.25 0.1 1 674 . 62 ILE CG2 C 17.61 0.1 1 675 . 62 ILE CD1 C 13.03 0.1 1 676 . 62 ILE N N 121.9 0.1 1 677 . 63 SER H H 8.33 0.05 1 678 . 63 SER HA H 4.5 0.05 1 679 . 63 SER HB2 H 3.89 0.05 2 680 . 63 SER HB3 H 3.83 0.05 2 681 . 63 SER C C 174.15 0.1 1 682 . 63 SER CA C 58.08 0.1 1 683 . 63 SER CB C 64.09 0.1 1 684 . 63 SER N N 119.79 0.1 1 685 . 64 ASP H H 8.35 0.05 1 686 . 64 ASP HA H 4.62 0.05 1 687 . 64 ASP HB2 H 2.67 0.05 2 688 . 64 ASP HB3 H 2.7 0.05 2 689 . 64 ASP C C 176.21 0.1 1 690 . 64 ASP CA C 54.35 0.1 1 691 . 64 ASP CB C 41.31 0.1 1 692 . 64 ASP N N 122.91 0.1 1 693 . 65 ASP H H 8.34 0.05 1 694 . 65 ASP HA H 4.53 0.05 1 695 . 65 ASP HB2 H 2.6 0.05 2 696 . 65 ASP HB3 H 2.69 0.05 2 697 . 65 ASP C C 176.47 0.1 1 698 . 65 ASP CA C 54.96 0.1 1 699 . 65 ASP CB C 40.94 0.1 1 700 . 65 ASP N N 121 0.1 1 701 . 66 ASN H H 8.32 0.05 1 702 . 66 ASN HA H 4.64 0.05 1 703 . 66 ASN HB2 H 2.8 0.05 1 704 . 66 ASN HB3 H 2.8 0.05 1 705 . 66 ASN HD21 H 6.91 0.05 2 706 . 66 ASN HD22 H 7.66 0.05 2 707 . 66 ASN C C 175.12 0.1 1 708 . 66 ASN CA C 53.68 0.1 1 709 . 66 ASN CB C 38.97 0.1 1 710 . 66 ASN N N 118.4 0.1 1 711 . 66 ASN ND2 N 113.2 0.1 1 712 . 67 ALA H H 8.05 0.05 1 713 . 67 ALA HA H 4.3 0.05 1 714 . 67 ALA HB H 1.41 0.05 1 715 . 67 ALA C C 177.24 0.1 1 716 . 67 ALA CA C 52.67 0.1 1 717 . 67 ALA CB C 19.18 0.1 1 718 . 67 ALA N N 123.17 0.1 1 719 . 68 ARG H H 8.18 0.05 1 720 . 68 ARG HA H 4.32 0.05 1 721 . 68 ARG HB2 H 1.81 0.05 1 722 . 68 ARG HB3 H 1.81 0.05 1 723 . 68 ARG HG2 H 1.66 0.05 1 724 . 68 ARG HG3 H 1.66 0.05 1 725 . 68 ARG HD2 H 3.2 0.05 1 726 . 68 ARG HD3 H 3.2 0.05 1 727 . 68 ARG C C 175.9 0.1 1 728 . 68 ARG CA C 56.2 0.1 1 729 . 68 ARG CB C 31.14 0.1 1 730 . 68 ARG CG C 29.19 0.1 1 731 . 68 ARG CD C 43.39 0.1 1 732 . 68 ARG N N 119.13 0.1 1 733 . 69 LEU H H 8.19 0.05 1 734 . 69 LEU HA H 4.13 0.05 1 735 . 69 LEU HB2 H 1.7 0.05 1 736 . 69 LEU HB3 H 1.7 0.05 1 737 . 69 LEU HG H 1.7 0.05 1 738 . 69 LEU HD1 H 0.8 0.05 2 739 . 69 LEU HD2 H 0.92 0.05 2 740 . 69 LEU CA C 53.2 0.1 1 741 . 69 LEU CB C 42.01 0.1 1 742 . 69 LEU N N 121.73 0.1 1 743 . 70 PRO HA H 4.45 0.05 1 744 . 70 PRO HB2 H 1.8 0.05 2 745 . 70 PRO HB3 H 2.26 0.05 2 746 . 70 PRO HG2 H 1.93 0.05 1 747 . 70 PRO HG3 H 1.93 0.05 1 748 . 70 PRO HD2 H 3.56 0.05 2 749 . 70 PRO HD3 H 3.81 0.05 2 750 . 70 PRO C C 175.82 0.1 1 751 . 70 PRO CA C 63.07 0.1 1 752 . 70 PRO CB C 31.87 0.1 1 753 . 70 PRO CG C 27.51 0.1 1 754 . 70 PRO CD C 50.63 0.1 1 755 . 71 CYS H H 8.18 0.05 1 756 . 71 CYS HA H 4.42 0.05 1 757 . 71 CYS HB2 H 2.86 0.05 2 758 . 71 CYS HB3 H 2.92 0.05 2 759 . 71 CYS C C 174.32 0.1 1 760 . 71 CYS CA C 58.47 0.1 1 761 . 71 CYS CB C 28.08 0.1 1 762 . 71 CYS N N 116.54 0.1 1 763 . 72 PHE H H 8.51 0.05 1 764 . 72 PHE HA H 4.57 0.05 1 765 . 72 PHE HB2 H 3.06 0.05 2 766 . 72 PHE HB3 H 3.19 0.05 2 767 . 72 PHE HD1 H 7.27 0.05 1 768 . 72 PHE HD2 H 7.27 0.05 1 769 . 72 PHE HE1 H 7.23 0.05 1 770 . 72 PHE HE2 H 7.23 0.05 1 771 . 72 PHE HZ H 7.14 0.05 1 772 . 72 PHE C C 175.03 0.1 1 773 . 72 PHE CA C 58.18 0.1 1 774 . 72 PHE CB C 39.34 0.1 1 775 . 72 PHE N N 121.87 0.1 1 776 . 73 ASN H H 8.17 0.05 1 777 . 73 ASN HA H 4.56 0.05 1 778 . 73 ASN HB2 H 2.84 0.05 1 779 . 73 ASN HB3 H 2.84 0.05 1 780 . 73 ASN HD21 H 6.83 0.05 2 781 . 73 ASN HD22 H 7.67 0.05 2 782 . 73 ASN C C 175.65 0.1 1 783 . 73 ASN CA C 53.78 0.1 1 784 . 73 ASN CB C 39.12 0.1 1 785 . 73 ASN N N 118.86 0.1 1 786 . 73 ASN ND2 N 112.13 0.1 1 787 . 74 GLY H H 8.55 0.05 1 788 . 74 GLY HA2 H 3.87 0.05 2 789 . 74 GLY HA3 H 4.04 0.05 2 790 . 74 GLY C C 175.17 0.1 1 791 . 74 GLY CA C 46.29 0.1 1 792 . 74 GLY N N 108.31 0.1 1 793 . 75 ARG H H 8.22 0.05 1 794 . 75 ARG HA H 4.26 0.05 1 795 . 75 ARG HB2 H 1.72 0.05 2 796 . 75 ARG HB3 H 1.89 0.05 2 797 . 75 ARG HG2 H 1.66 0.05 1 798 . 75 ARG HG3 H 1.66 0.05 1 799 . 75 ARG HD2 H 3.22 0.05 1 800 . 75 ARG HD3 H 3.22 0.05 1 801 . 75 ARG C C 177.94 0.1 1 802 . 75 ARG CA C 58.18 0.1 1 803 . 75 ARG CB C 30.43 0.1 1 804 . 75 ARG CD C 43.4 0.1 1 805 . 75 ARG N N 121 0.1 1 806 . 76 VAL H H 8.16 0.05 1 807 . 76 VAL HA H 3.77 0.05 1 808 . 76 VAL HB H 2.2 0.05 1 809 . 76 VAL HG1 H 0.96 0.05 1 810 . 76 VAL HG2 H 0.96 0.05 1 811 . 76 VAL C C 176.96 0.1 1 812 . 76 VAL CA C 63.43 0.1 1 813 . 76 VAL CB C 31.94 0.1 1 814 . 76 VAL CG1 C 21.37 0.1 2 815 . 76 VAL N N 119.14 0.1 1 816 . 77 VAL H H 8.00 0.05 1 817 . 77 VAL HA H 3.76 0.05 1 818 . 77 VAL HB H 2.13 0.05 1 819 . 77 VAL HG1 H 0.96 0.05 2 820 . 77 VAL HG2 H 0.99 0.05 2 821 . 77 VAL C C 177.05 0.1 1 822 . 77 VAL CB C 31.89 0.1 1 823 . 77 VAL CG1 C 21.78 0.1 2 824 . 77 VAL CG2 C 22.65 0.1 2 825 . 77 VAL N N 118.1 0.1 1 826 . 78 SER H H 8.00 0.05 1 827 . 78 SER HA H 4.22 0.05 1 828 . 78 SER HB2 H 3.96 0.05 1 829 . 78 SER HB3 H 3.96 0.05 1 830 . 78 SER C C 175.86 0.1 1 831 . 78 SER CA C 61.32 0.1 1 832 . 78 SER CB C 62.93 0.1 1 833 . 78 SER N N 114.03 0.1 1 834 . 79 TRP H H 7.78 0.05 1 835 . 79 TRP HA H 4.43 0.05 1 836 . 79 TRP HB2 H 3.41 0.05 2 837 . 79 TRP HB3 H 3.49 0.05 2 838 . 79 TRP HD1 H 7.36 0.05 1 839 . 79 TRP HE1 H 10.41 0.05 1 840 . 79 TRP HE3 H 7.55 0.05 1 841 . 79 TRP HZ2 H 7.51 0.05 1 842 . 79 TRP HZ3 H 6.97 0.05 1 843 . 79 TRP HH2 H 7.1 0.05 1 844 . 79 TRP C C 177.14 0.1 1 845 . 79 TRP CA C 59.84 0.1 1 846 . 79 TRP CB C 28.94 0.1 1 847 . 79 TRP N N 121.52 0.1 1 848 . 79 TRP NE1 N 130.3 0.1 1 849 . 80 LEU H H 7.91 0.05 1 850 . 80 LEU HA H 3.84 0.05 1 851 . 80 LEU HB2 H 1.87 0.05 1 852 . 80 LEU HB3 H 1.87 0.05 1 853 . 80 LEU HG H 1.55 0.05 1 854 . 80 LEU HD1 H 0.9 0.05 1 855 . 80 LEU HD2 H 0.9 0.05 1 856 . 80 LEU C C 176.93 0.1 1 857 . 80 LEU CA C 57.03 0.1 1 858 . 80 LEU CB C 43 0.1 1 859 . 80 LEU CG C 25.72 0.1 1 860 . 80 LEU CD1 C 24.01 0.1 2 861 . 80 LEU N N 117.7 0.1 1 862 . 81 VAL H H 7.65 0.05 1 863 . 81 VAL HA H 4.26 0.05 1 864 . 81 VAL HB H 2.29 0.05 1 865 . 81 VAL HG1 H 0.94 0.05 1 866 . 81 VAL HG2 H 0.94 0.05 1 867 . 81 VAL C C 175.71 0.1 1 868 . 81 VAL CA C 61.5 0.1 1 869 . 81 VAL CB C 32.49 0.1 1 870 . 81 VAL CG1 C 19.94 0.1 2 871 . 81 VAL CG2 C 21.35 0.1 2 872 . 81 VAL N N 110.88 0.1 1 873 . 82 SER H H 7.89 0.05 1 874 . 82 SER HA H 4.44 0.05 1 875 . 82 SER HB2 H 3.93 0.05 1 876 . 82 SER HB3 H 3.93 0.05 1 877 . 82 SER C C 174.25 0.1 1 878 . 82 SER CA C 58.38 0.1 1 879 . 82 SER CB C 63.81 0.1 1 880 . 82 SER N N 117.47 0.1 1 881 . 83 SER H H 8.37 0.05 1 882 . 83 SER HA H 4.51 0.05 1 883 . 83 SER HB2 H 3.84 0.05 1 884 . 83 SER HB3 H 3.84 0.05 1 885 . 83 SER C C 174.14 0.1 1 886 . 83 SER CA C 58.18 0.1 1 887 . 83 SER CB C 64.05 0.1 1 888 . 83 SER N N 117.03 0.1 1 889 . 84 ASP H H 8.45 0.05 1 890 . 84 ASP HA H 4.69 0.05 1 891 . 84 ASP HB2 H 2.61 0.05 2 892 . 84 ASP HB3 H 2.75 0.05 2 893 . 84 ASP C C 175.43 0.1 1 894 . 84 ASP CA C 54.55 0.1 1 895 . 84 ASP CB C 41.16 0.1 1 896 . 84 ASP N N 122.88 0.1 1 897 . 85 THR H H 7.72 0.05 1 898 . 85 THR HA H 4.15 0.05 1 899 . 85 THR HG2 H 1.16 0.05 1 900 . 85 THR CA C 63.12 0.1 1 901 . 85 THR CB C 70.75 0.1 1 902 . 85 THR N N 118.49 0.1 1 stop_ save_