data_19910 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the P22S mutant of N-terminal CS domain of human Shq1 ; _BMRB_accession_number 19910 _BMRB_flat_file_name bmr19910.str _Entry_type original _Submission_date 2014-04-16 _Accession_date 2014-04-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Mahavir . . 2 Wang Zhonghua . . 3 Cascio Duilio . . 4 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 481 "13C chemical shifts" 366 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-12 original author . stop_ _Original_release_date 2015-01-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and interactions of the CS domain of human H/ACA RNP assembly protein Shq1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25553844 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Mahavir . . 2 Wang Zhonghua . . 3 Cascio Duilio . . 4 Feigon Juli . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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_assembly _Saveframe_category molecular_system _Mol_system_name 'P22S mutant of N-terminal CS domain of human Shq1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P22S mutant of N-terminal CS domain of human Shq1' $P22S_mutant_of_human_Shq1_CS_domain 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_P22S_mutant_of_human_Shq1_CS_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P22S_mutant_of_human_Shq1_CS_domain _Molecular_mass 10870.401 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GSTAIGMKETAAAKFERQHM DSPDLGTGGGSGDDDDKMLT PAFDLSQDPDFLTIAIRVSY ARVSEFDVYFEGSDFKFYAK PYFLRLTLPGRIVENGSEQG SYDADKGIFTIRLPKETPGQ HFEGLNMLTALLA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -36 GLY 2 -35 SER 3 -34 THR 4 -33 ALA 5 -32 ILE 6 -31 GLY 7 -30 MET 8 -29 LYS 9 -28 GLU 10 -27 THR 11 -26 ALA 12 -25 ALA 13 -24 ALA 14 -23 LYS 15 -22 PHE 16 -21 GLU 17 -20 ARG 18 -19 GLN 19 -18 HIS 20 -17 MET 21 -16 ASP 22 -15 SER 23 -14 PRO 24 -13 ASP 25 -12 LEU 26 -11 GLY 27 -10 THR 28 -9 GLY 29 -8 GLY 30 -7 GLY 31 -6 SER 32 -5 GLY 33 -4 ASP 34 -3 ASP 35 -2 ASP 36 -1 ASP 37 0 LYS 38 1 MET 39 2 LEU 40 3 THR 41 4 PRO 42 5 ALA 43 6 PHE 44 7 ASP 45 8 LEU 46 9 SER 47 10 GLN 48 11 ASP 49 12 PRO 50 13 ASP 51 14 PHE 52 15 LEU 53 16 THR 54 17 ILE 55 18 ALA 56 19 ILE 57 20 ARG 58 21 VAL 59 22 SER 60 23 TYR 61 24 ALA 62 25 ARG 63 26 VAL 64 27 SER 65 28 GLU 66 29 PHE 67 30 ASP 68 31 VAL 69 32 TYR 70 33 PHE 71 34 GLU 72 35 GLY 73 36 SER 74 37 ASP 75 38 PHE 76 39 LYS 77 40 PHE 78 41 TYR 79 42 ALA 80 43 LYS 81 44 PRO 82 45 TYR 83 46 PHE 84 47 LEU 85 48 ARG 86 49 LEU 87 50 THR 88 51 LEU 89 52 PRO 90 53 GLY 91 54 ARG 92 55 ILE 93 56 VAL 94 57 GLU 95 58 ASN 96 59 GLY 97 60 SER 98 61 GLU 99 62 GLN 100 63 GLY 101 64 SER 102 65 TYR 103 66 ASP 104 67 ALA 105 68 ASP 106 69 LYS 107 70 GLY 108 71 ILE 109 72 PHE 110 73 THR 111 74 ILE 112 75 ARG 113 76 LEU 114 77 PRO 115 78 LYS 116 79 GLU 117 80 THR 118 81 PRO 119 82 GLY 120 83 GLN 121 84 HIS 122 85 PHE 123 86 GLU 124 87 GLY 125 88 LEU 126 89 ASN 127 90 MET 128 91 LEU 129 92 THR 130 93 ALA 131 94 LEU 132 95 LEU 133 96 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 BMRB 25167 Human_Shq1_CS_domain 100.00 133 99.25 99.25 2.34e-89 PDB 2MNW "Solution Structure Of The P22s Mutant Of N-terminal Cs Domain Of Human Shq1" 100.00 133 100.00 100.00 2.49e-90 PDB 4PBD "Crystal Structure Of The N-terminal Cs Domain Of Human Shq1" 75.94 110 97.03 97.03 5.81e-63 PDB 4PCK "Crystal Structure Of The P22s Mutant Of N-terminal Cs Domain Of Human Shq1" 75.94 110 100.00 100.00 4.48e-66 GB AAH17204 "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" 72.18 577 98.96 98.96 1.03e-57 GB AAH17274 "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" 72.18 577 98.96 98.96 1.03e-57 GB AAH25270 "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" 72.18 577 98.96 98.96 1.03e-57 GB AAH32671 "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" 72.18 577 98.96 98.96 1.03e-57 GB AAH39830 "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" 72.18 577 98.96 98.96 1.03e-57 REF NP_060600 "protein SHQ1 homolog [Homo sapiens]" 72.18 577 98.96 98.96 1.03e-57 REF XP_001082636 "PREDICTED: protein SHQ1 homolog isoform 2 [Macaca mulatta]" 72.18 577 98.96 98.96 1.03e-57 REF XP_001141951 "PREDICTED: protein SHQ1 homolog isoform X1 [Pan troglodytes]" 72.18 577 98.96 98.96 1.47e-57 REF XP_003264945 "PREDICTED: protein SHQ1 homolog isoform X1 [Nomascus leucogenys]" 72.18 577 98.96 98.96 2.55e-57 REF XP_003780373 "PREDICTED: LOW QUALITY PROTEIN: protein SHQ1 homolog [Pongo abelii]" 72.18 577 98.96 98.96 2.55e-57 SP Q6PI26 "RecName: Full=Protein SHQ1 homolog" 72.18 577 98.96 98.96 1.03e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $P22S_mutant_of_human_Shq1_CS_domain Human 9606 Eukaryota Metazoa Homo sapiens SHQ1 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 $P22S_mutant_of_human_Shq1_CS_domain 'recombinant technology' . Escherichia coli 'BL21 (DE3)' 'pET41 Ek/LIC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $P22S_mutant_of_human_Shq1_CS_domain . mM 0.5 1 [U-15N] 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C, 15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $P22S_mutant_of_human_Shq1_CS_domain . mM 0.5 1 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C, 15N D2O sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $P22S_mutant_of_human_Shq1_CS_domain . mM 0.5 1 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'chemical shift calculation' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift calculation' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'With a cryo probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'With a cryo probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'With a cryo probe' 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_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_3D_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCACO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 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 . pH pressure 1 . atm 'ionic strength' 100 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HCACO' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'P22S mutant of N-terminal CS domain of human Shq1' _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 38 MET HA H 4.722 0.02 1 2 1 38 MET HB2 H 1.986 0.02 1 3 1 38 MET HB3 H 1.986 0.02 1 4 1 38 MET HG2 H 2.362 0.02 1 5 1 38 MET HG3 H 2.362 0.02 1 6 1 38 MET C C 175.810 0.30 1 7 1 38 MET CA C 54.820 0.30 1 8 1 38 MET CB C 33.760 0.30 1 9 1 38 MET CG C 32.562 0.30 1 10 1 38 MET N N 121.680 0.30 1 11 2 39 LEU H H 8.690 0.02 1 12 2 39 LEU HA H 4.588 0.02 1 13 2 39 LEU HB2 H 1.167 0.02 1 14 2 39 LEU HB3 H 1.359 0.02 1 15 2 39 LEU HG H 1.443 0.02 1 16 2 39 LEU HD1 H 0.741 0.02 1 17 2 39 LEU HD2 H 0.603 0.02 1 18 2 39 LEU C C 176.260 0.30 1 19 2 39 LEU CA C 53.730 0.30 1 20 2 39 LEU CB C 44.290 0.30 1 21 2 39 LEU CG C 27.191 0.30 1 22 2 39 LEU CD1 C 22.868 0.30 1 23 2 39 LEU CD2 C 24.981 0.30 1 24 2 39 LEU N N 123.170 0.30 1 25 3 40 THR H H 8.850 0.02 1 26 3 40 THR HA H 5.193 0.02 1 27 3 40 THR HB H 4.110 0.02 1 28 3 40 THR CA C 59.990 0.30 1 29 3 40 THR CB C 69.950 0.30 1 30 3 40 THR CG2 C 21.840 0.30 1 31 3 40 THR N N 120.960 0.30 1 32 4 41 PRO HA H 4.718 0.02 1 33 4 41 PRO HB2 H 1.723 0.02 1 34 4 41 PRO HB3 H 2.147 0.02 1 35 4 41 PRO C C 175.870 0.30 1 36 4 41 PRO CA C 62.080 0.30 1 37 4 41 PRO CB C 31.950 0.30 1 38 5 42 ALA H H 8.400 0.02 1 39 5 42 ALA HA H 4.348 0.02 1 40 5 42 ALA HB H 1.306 0.02 1 41 5 42 ALA C C 176.360 0.30 1 42 5 42 ALA CA C 52.280 0.30 1 43 5 42 ALA CB C 18.880 0.30 1 44 5 42 ALA N N 122.560 0.30 1 45 6 43 PHE H H 7.740 0.02 1 46 6 43 PHE HA H 5.537 0.02 1 47 6 43 PHE HB2 H 2.465 0.02 1 48 6 43 PHE HB3 H 2.670 0.02 1 49 6 43 PHE HD1 H 6.892 0.02 1 50 6 43 PHE HD2 H 6.892 0.02 1 51 6 43 PHE HE1 H 6.669 0.02 1 52 6 43 PHE HE2 H 6.669 0.02 1 53 6 43 PHE C C 172.590 0.30 1 54 6 43 PHE CA C 55.430 0.30 1 55 6 43 PHE CB C 42.240 0.30 1 56 6 43 PHE N N 115.160 0.30 1 57 7 44 ASP H H 8.910 0.02 1 58 7 44 ASP HA H 4.813 0.02 1 59 7 44 ASP HB2 H 2.328 0.02 1 60 7 44 ASP HB3 H 2.476 0.02 1 61 7 44 ASP C C 174.530 0.30 1 62 7 44 ASP CA C 53.370 0.30 1 63 7 44 ASP CB C 45.380 0.30 1 64 7 44 ASP N N 118.960 0.30 1 65 8 45 LEU H H 8.750 0.02 1 66 8 45 LEU HA H 5.284 0.02 1 67 8 45 LEU HB2 H 1.300 0.02 1 68 8 45 LEU HB3 H 1.668 0.02 1 69 8 45 LEU HG H 1.692 0.02 1 70 8 45 LEU HD1 H 0.985 0.02 1 71 8 45 LEU HD2 H 0.735 0.02 1 72 8 45 LEU C C 175.420 0.30 1 73 8 45 LEU CA C 53.850 0.30 1 74 8 45 LEU CB C 45.620 0.30 1 75 8 45 LEU CG C 28.288 0.30 1 76 8 45 LEU CD1 C 26.461 0.30 1 77 8 45 LEU CD2 C 26.461 0.30 1 78 8 45 LEU N N 123.470 0.30 1 79 9 46 SER H H 8.860 0.02 1 80 9 46 SER HA H 4.486 0.02 1 81 9 46 SER HB2 H 3.776 0.02 1 82 9 46 SER HB3 H 3.776 0.02 1 83 9 46 SER C C 171.680 0.30 1 84 9 46 SER CA C 57.000 0.30 1 85 9 46 SER CB C 65.590 0.30 1 86 9 46 SER N N 115.920 0.30 1 87 10 47 GLN H H 8.800 0.02 1 88 10 47 GLN HA H 5.375 0.02 1 89 10 47 GLN HB2 H 1.513 0.02 1 90 10 47 GLN HB3 H 1.865 0.02 1 91 10 47 GLN HG2 H 2.116 0.02 1 92 10 47 GLN HG3 H 2.116 0.02 1 93 10 47 GLN C C 172.130 0.30 1 94 10 47 GLN CA C 54.270 0.30 1 95 10 47 GLN CB C 32.990 0.30 1 96 10 47 GLN N N 115.230 0.30 1 97 11 48 ASP H H 8.680 0.02 1 98 11 48 ASP HA H 4.768 0.02 1 99 11 48 ASP HB2 H 2.676 0.02 1 100 11 48 ASP HB3 H 3.038 0.02 1 101 11 48 ASP CA C 52.530 0.30 1 102 11 48 ASP CB C 42.200 0.30 1 103 11 48 ASP N N 124.270 0.30 1 104 12 49 PRO HA H 4.050 0.02 1 105 12 49 PRO HB2 H 1.625 0.02 1 106 12 49 PRO HB3 H 2.130 0.02 1 107 12 49 PRO HD2 H 3.117 0.02 1 108 12 49 PRO HD3 H 3.117 0.02 1 109 12 49 PRO C C 175.290 0.30 1 110 12 49 PRO CA C 66.920 0.30 1 111 12 49 PRO CB C 31.950 0.30 1 112 13 50 ASP H H 7.990 0.02 1 113 13 50 ASP HA H 4.632 0.02 1 114 13 50 ASP HB2 H 1.997 0.02 1 115 13 50 ASP HB3 H 2.335 0.02 1 116 13 50 ASP C C 176.480 0.30 1 117 13 50 ASP CA C 54.940 0.30 1 118 13 50 ASP CB C 44.410 0.30 1 119 13 50 ASP N N 110.550 0.30 1 120 14 51 PHE H H 8.390 0.02 1 121 14 51 PHE HA H 5.049 0.02 1 122 14 51 PHE HB2 H 2.455 0.02 1 123 14 51 PHE HB3 H 2.696 0.02 1 124 14 51 PHE HD1 H 7.187 0.02 1 125 14 51 PHE HD2 H 7.187 0.02 1 126 14 51 PHE HE1 H 6.983 0.02 1 127 14 51 PHE HE2 H 6.983 0.02 1 128 14 51 PHE C C 174.690 0.30 1 129 14 51 PHE CA C 57.600 0.30 1 130 14 51 PHE CB C 42.960 0.30 1 131 14 51 PHE N N 118.880 0.30 1 132 15 52 LEU H H 9.200 0.02 1 133 15 52 LEU HA H 4.613 0.02 1 134 15 52 LEU HB2 H 0.859 0.02 1 135 15 52 LEU HB3 H 1.572 0.02 1 136 15 52 LEU HG H 1.272 0.02 1 137 15 52 LEU HD1 H 0.694 0.02 1 138 15 52 LEU HD2 H 0.611 0.02 1 139 15 52 LEU C C 174.780 0.30 1 140 15 52 LEU CA C 53.250 0.30 1 141 15 52 LEU CB C 45.020 0.30 1 142 15 52 LEU CG C 27.177 0.30 1 143 15 52 LEU CD1 C 24.938 0.30 1 144 15 52 LEU CD2 C 24.938 0.30 1 145 15 52 LEU N N 123.990 0.30 1 146 16 53 THR H H 9.000 0.02 1 147 16 53 THR HA H 4.849 0.02 1 148 16 53 THR HB H 3.694 0.02 1 149 16 53 THR C C 172.810 0.30 1 150 16 53 THR CA C 62.690 0.30 1 151 16 53 THR CB C 69.340 0.30 1 152 16 53 THR CG2 C 21.255 0.30 1 153 16 53 THR N N 122.960 0.30 1 154 17 54 ILE H H 8.680 0.02 1 155 17 54 ILE HA H 4.439 0.02 1 156 17 54 ILE HB H 1.205 0.02 1 157 17 54 ILE HD1 H -0.371 0.02 1 158 17 54 ILE C C 172.580 0.30 1 159 17 54 ILE CA C 60.030 0.30 1 160 17 54 ILE CB C 39.450 0.30 1 161 17 54 ILE CG1 C 25.940 0.30 1 162 17 54 ILE CG2 C 15.980 0.30 1 163 17 54 ILE CD1 C 12.463 0.30 1 164 17 54 ILE N N 126.630 0.30 1 165 18 55 ALA H H 8.490 0.02 1 166 18 55 ALA HA H 5.215 0.02 1 167 18 55 ALA HB H 1.060 0.02 1 168 18 55 ALA C C 176.660 0.30 1 169 18 55 ALA CA C 49.980 0.30 1 170 18 55 ALA CB C 20.570 0.30 1 171 18 55 ALA N N 130.190 0.30 1 172 19 56 ILE H H 9.590 0.02 1 173 19 56 ILE HA H 4.307 0.02 1 174 19 56 ILE HB H 1.261 0.02 1 175 19 56 ILE HD1 H -0.004 0.02 1 176 19 56 ILE C C 174.710 0.30 1 177 19 56 ILE CA C 60.990 0.30 1 178 19 56 ILE CB C 40.900 0.30 1 179 19 56 ILE CG1 C 28.280 0.30 1 180 19 56 ILE CG2 C 18.910 0.30 1 181 19 56 ILE CD1 C 13.630 0.30 1 182 19 56 ILE N N 124.920 0.30 1 183 20 57 ARG H H 8.600 0.02 1 184 20 57 ARG HA H 4.642 0.02 1 185 20 57 ARG HB2 H 1.668 0.02 1 186 20 57 ARG HB3 H 1.767 0.02 1 187 20 57 ARG HD2 H 3.757 0.02 1 188 20 57 ARG HD3 H 3.757 0.02 1 189 20 57 ARG C C 174.890 0.30 1 190 20 57 ARG CA C 56.030 0.30 1 191 20 57 ARG CB C 29.530 0.30 1 192 20 57 ARG CD C 43.137 0.30 1 193 20 57 ARG N N 128.960 0.30 1 194 21 58 VAL H H 8.020 0.02 1 195 21 58 VAL HA H 4.010 0.02 1 196 21 58 VAL HB H 1.956 0.02 1 197 21 58 VAL C C 174.950 0.30 1 198 21 58 VAL CA C 59.420 0.30 1 199 21 58 VAL CB C 33.280 0.30 1 200 21 58 VAL CG1 C 19.497 0.30 1 201 21 58 VAL CG2 C 19.497 0.30 1 202 21 58 VAL N N 120.400 0.30 1 203 22 59 SER H H 7.770 0.02 1 204 22 59 SER HA H 4.540 0.02 1 205 22 59 SER HB2 H 3.668 0.02 1 206 22 59 SER HB3 H 3.668 0.02 1 207 22 59 SER C C 174.110 0.30 1 208 22 59 SER CA C 59.540 0.30 1 209 22 59 SER CB C 63.600 0.30 1 210 22 59 SER N N 118.050 0.30 1 211 23 60 TYR H H 8.300 0.02 1 212 23 60 TYR HA H 4.493 0.02 1 213 23 60 TYR HB2 H 2.922 0.02 1 214 23 60 TYR HB3 H 3.101 0.02 1 215 23 60 TYR HD1 H 7.019 0.02 1 216 23 60 TYR HD2 H 7.019 0.02 1 217 23 60 TYR HE1 H 6.760 0.02 1 218 23 60 TYR HE2 H 6.760 0.02 1 219 23 60 TYR C C 175.310 0.30 1 220 23 60 TYR CA C 58.210 0.30 1 221 23 60 TYR CB C 37.880 0.30 1 222 23 60 TYR CD1 C 133.451 0.30 1 223 23 60 TYR CD2 C 133.451 0.30 1 224 23 60 TYR CE1 C 118.418 0.30 1 225 23 60 TYR CE2 C 118.418 0.30 1 226 23 60 TYR N N 120.870 0.30 1 227 24 61 ALA H H 7.910 0.02 1 228 24 61 ALA HA H 4.303 0.02 1 229 24 61 ALA HB H 1.261 0.02 1 230 24 61 ALA C C 177.160 0.30 1 231 24 61 ALA CA C 52.520 0.30 1 232 24 61 ALA CB C 19.730 0.30 1 233 24 61 ALA N N 122.670 0.30 1 234 25 62 ARG H H 8.220 0.02 1 235 25 62 ARG HA H 4.346 0.02 1 236 25 62 ARG HB2 H 1.575 0.02 1 237 25 62 ARG HB3 H 1.792 0.02 1 238 25 62 ARG HG2 H 1.680 0.02 1 239 25 62 ARG HG3 H 1.680 0.02 1 240 25 62 ARG HD2 H 3.101 0.02 1 241 25 62 ARG HD3 H 3.101 0.02 1 242 25 62 ARG C C 175.830 0.30 1 243 25 62 ARG CA C 55.550 0.30 1 244 25 62 ARG CB C 30.500 0.30 1 245 25 62 ARG CD C 43.124 0.30 1 246 25 62 ARG N N 119.060 0.30 1 247 26 63 VAL H H 7.650 0.02 1 248 26 63 VAL HA H 3.454 0.02 1 249 26 63 VAL HB H 1.812 0.02 1 250 26 63 VAL C C 175.700 0.30 1 251 26 63 VAL CA C 61.960 0.30 1 252 26 63 VAL CB C 32.800 0.30 1 253 26 63 VAL CG1 C 22.427 0.30 1 254 26 63 VAL CG2 C 21.255 0.30 1 255 26 63 VAL N N 118.660 0.30 1 256 27 64 SER H H 8.180 0.02 1 257 27 64 SER HA H 4.183 0.02 1 258 27 64 SER HB2 H 3.653 0.02 1 259 27 64 SER HB3 H 3.752 0.02 1 260 27 64 SER C C 173.750 0.30 1 261 27 64 SER CA C 58.570 0.30 1 262 27 64 SER CB C 63.530 0.30 1 263 27 64 SER N N 116.090 0.30 1 264 28 65 GLU H H 7.400 0.02 1 265 28 65 GLU HA H 4.203 0.02 1 266 28 65 GLU HB2 H 1.724 0.02 1 267 28 65 GLU HB3 H 1.949 0.02 1 268 28 65 GLU C C 174.790 0.30 1 269 28 65 GLU CA C 55.550 0.30 1 270 28 65 GLU CB C 30.620 0.30 1 271 28 65 GLU CG C 36.073 0.30 1 272 28 65 GLU N N 120.070 0.30 1 273 29 66 PHE H H 7.820 0.02 1 274 29 66 PHE HA H 4.487 0.02 1 275 29 66 PHE HB2 H 2.328 0.02 1 276 29 66 PHE HB3 H 2.689 0.02 1 277 29 66 PHE HE1 H 6.668 0.02 1 278 29 66 PHE HE2 H 6.668 0.02 1 279 29 66 PHE C C 174.580 0.30 1 280 29 66 PHE CA C 55.790 0.30 1 281 29 66 PHE CB C 39.690 0.30 1 282 29 66 PHE N N 120.340 0.30 1 283 30 67 ASP H H 8.420 0.02 1 284 30 67 ASP HA H 4.817 0.02 1 285 30 67 ASP HB2 H 2.486 0.02 1 286 30 67 ASP HB3 H 2.709 0.02 1 287 30 67 ASP C C 174.040 0.30 1 288 30 67 ASP CA C 53.850 0.30 1 289 30 67 ASP CB C 43.450 0.30 1 290 30 67 ASP N N 123.670 0.30 1 291 31 68 VAL H H 8.270 0.02 1 292 31 68 VAL HA H 4.768 0.02 1 293 31 68 VAL HB H 2.055 0.02 1 294 31 68 VAL C C 173.980 0.30 1 295 31 68 VAL CA C 60.510 0.30 1 296 31 68 VAL CB C 34.730 0.30 1 297 31 68 VAL CG1 C 22.427 0.30 1 298 31 68 VAL CG2 C 22.427 0.30 1 299 31 68 VAL N N 123.010 0.30 1 300 32 69 TYR H H 8.920 0.02 1 301 32 69 TYR HA H 4.624 0.02 1 302 32 69 TYR HB2 H 2.631 0.02 1 303 32 69 TYR HB3 H 2.850 0.02 1 304 32 69 TYR HD1 H 6.854 0.02 1 305 32 69 TYR HD2 H 6.854 0.02 1 306 32 69 TYR HE1 H 6.658 0.02 1 307 32 69 TYR HE2 H 6.658 0.02 1 308 32 69 TYR C C 172.990 0.30 1 309 32 69 TYR CA C 56.520 0.30 1 310 32 69 TYR CB C 41.870 0.30 1 311 32 69 TYR CD1 C 133.177 0.30 1 312 32 69 TYR CD2 C 133.177 0.30 1 313 32 69 TYR CE1 C 117.410 0.30 1 314 32 69 TYR CE2 C 117.410 0.30 1 315 32 69 TYR N N 127.340 0.30 1 316 33 70 PHE H H 7.510 0.02 1 317 33 70 PHE HA H 5.106 0.02 1 318 33 70 PHE HB2 H 2.931 0.02 1 319 33 70 PHE HB3 H 3.265 0.02 1 320 33 70 PHE HE1 H 6.867 0.02 1 321 33 70 PHE HE2 H 6.867 0.02 1 322 33 70 PHE C C 173.100 0.30 1 323 33 70 PHE CA C 55.310 0.30 1 324 33 70 PHE CB C 40.420 0.30 1 325 33 70 PHE N N 121.160 0.30 1 326 34 71 GLU H H 8.190 0.02 1 327 34 71 GLU HA H 4.099 0.02 1 328 34 71 GLU HB2 H 1.943 0.02 1 329 34 71 GLU HB3 H 1.943 0.02 1 330 34 71 GLU HG2 H 2.183 0.02 1 331 34 71 GLU HG3 H 2.183 0.02 1 332 34 71 GLU C C 175.700 0.30 1 333 34 71 GLU CA C 56.640 0.30 1 334 34 71 GLU CB C 31.340 0.30 1 335 34 71 GLU CG C 35.797 0.30 1 336 34 71 GLU N N 120.460 0.30 1 337 35 72 GLY H H 9.240 0.02 1 338 35 72 GLY HA2 H 3.502 0.02 1 339 35 72 GLY HA3 H 4.020 0.02 1 340 35 72 GLY C C 173.120 0.30 1 341 35 72 GLY CA C 47.680 0.30 1 342 35 72 GLY N N 117.400 0.30 1 343 36 73 SER H H 8.930 0.02 1 344 36 73 SER HA H 4.795 0.02 1 345 36 73 SER HB2 H 3.705 0.02 1 346 36 73 SER HB3 H 4.125 0.02 1 347 36 73 SER C C 172.680 0.30 1 348 36 73 SER CA C 57.360 0.30 1 349 36 73 SER CB C 64.500 0.30 1 350 36 73 SER N N 122.510 0.30 1 351 37 74 ASP H H 8.600 0.02 1 352 37 74 ASP HA H 5.192 0.02 1 353 37 74 ASP HB2 H 2.799 0.02 1 354 37 74 ASP HB3 H 2.799 0.02 1 355 37 74 ASP C C 174.170 0.30 1 356 37 74 ASP CA C 54.340 0.30 1 357 37 74 ASP CB C 43.810 0.30 1 358 37 74 ASP N N 123.120 0.30 1 359 38 75 PHE H H 8.340 0.02 1 360 38 75 PHE HA H 5.053 0.02 1 361 38 75 PHE HB2 H 2.657 0.02 1 362 38 75 PHE HB3 H 2.657 0.02 1 363 38 75 PHE HD1 H 7.205 0.02 1 364 38 75 PHE HD2 H 7.205 0.02 1 365 38 75 PHE HE1 H 6.943 0.02 1 366 38 75 PHE HE2 H 6.943 0.02 1 367 38 75 PHE C C 172.810 0.30 1 368 38 75 PHE CA C 57.000 0.30 1 369 38 75 PHE CB C 43.080 0.30 1 370 38 75 PHE N N 122.850 0.30 1 371 39 76 LYS H H 8.690 0.02 1 372 39 76 LYS HA H 4.816 0.02 1 373 39 76 LYS HB2 H 1.536 0.02 1 374 39 76 LYS HB3 H 1.536 0.02 1 375 39 76 LYS HD2 H 2.689 0.02 1 376 39 76 LYS HD3 H 2.689 0.02 1 377 39 76 LYS C C 172.540 0.30 1 378 39 76 LYS CA C 54.890 0.30 1 379 39 76 LYS CB C 36.790 0.30 1 380 39 76 LYS N N 126.630 0.30 1 381 40 77 PHE H H 8.750 0.02 1 382 40 77 PHE HA H 4.923 0.02 1 383 40 77 PHE HB2 H 2.614 0.02 1 384 40 77 PHE HB3 H 2.730 0.02 1 385 40 77 PHE HD1 H 7.166 0.02 1 386 40 77 PHE HD2 H 7.166 0.02 1 387 40 77 PHE HE1 H 6.954 0.02 1 388 40 77 PHE HE2 H 6.954 0.02 1 389 40 77 PHE C C 171.900 0.30 1 390 40 77 PHE CA C 55.910 0.30 1 391 40 77 PHE CB C 43.450 0.30 1 392 40 77 PHE N N 123.910 0.30 1 393 41 78 TYR H H 8.450 0.02 1 394 41 78 TYR HA H 4.958 0.02 1 395 41 78 TYR HB2 H 2.845 0.02 1 396 41 78 TYR HB3 H 2.845 0.02 1 397 41 78 TYR HD1 H 7.170 0.02 1 398 41 78 TYR HD2 H 7.170 0.02 1 399 41 78 TYR HE1 H 6.594 0.02 1 400 41 78 TYR HE2 H 6.594 0.02 1 401 41 78 TYR C C 173.070 0.30 1 402 41 78 TYR CA C 55.670 0.30 1 403 41 78 TYR CB C 41.510 0.30 1 404 41 78 TYR CD1 C 133.800 0.30 1 405 41 78 TYR CD2 C 133.800 0.30 1 406 41 78 TYR CE1 C 118.090 0.30 1 407 41 78 TYR CE2 C 118.090 0.30 1 408 41 78 TYR N N 126.490 0.30 1 409 42 79 ALA H H 7.970 0.02 1 410 42 79 ALA HA H 4.024 0.02 1 411 42 79 ALA HB H 0.729 0.02 1 412 42 79 ALA C C 174.350 0.30 1 413 42 79 ALA CA C 51.190 0.30 1 414 42 79 ALA CB C 20.330 0.30 1 415 42 79 ALA N N 129.720 0.30 1 416 43 80 LYS H H 7.850 0.02 1 417 43 80 LYS HA H 3.634 0.02 1 418 43 80 LYS HB2 H 2.241 0.02 1 419 43 80 LYS HB3 H 2.241 0.02 1 420 43 80 LYS HG2 H 1.911 0.02 1 421 43 80 LYS HG3 H 1.911 0.02 1 422 43 80 LYS CA C 56.260 0.30 1 423 43 80 LYS CB C 32.860 0.30 1 424 43 80 LYS N N 124.250 0.30 1 425 44 81 PRO HA H 4.487 0.02 1 426 44 81 PRO HB2 H 1.943 0.02 1 427 44 81 PRO HB3 H 2.236 0.02 1 428 44 81 PRO HG2 H 1.636 0.02 1 429 44 81 PRO HG3 H 1.636 0.02 1 430 44 81 PRO C C 173.980 0.30 1 431 44 81 PRO CA C 64.380 0.30 1 432 44 81 PRO CB C 34.010 0.30 1 433 45 82 TYR H H 9.360 0.02 1 434 45 82 TYR HA H 5.274 0.02 1 435 45 82 TYR HB2 H 2.626 0.02 1 436 45 82 TYR HB3 H 3.095 0.02 1 437 45 82 TYR HE1 H 6.910 0.02 1 438 45 82 TYR HE2 H 6.910 0.02 1 439 45 82 TYR C C 175.290 0.30 1 440 45 82 TYR CA C 58.330 0.30 1 441 45 82 TYR CB C 40.300 0.30 1 442 45 82 TYR CE1 C 119.949 0.30 1 443 45 82 TYR CE2 C 119.949 0.30 1 444 45 82 TYR N N 126.840 0.30 1 445 46 83 PHE H H 8.870 0.02 1 446 46 83 PHE HA H 5.422 0.02 1 447 46 83 PHE HB2 H 2.694 0.02 1 448 46 83 PHE HB3 H 3.191 0.02 1 449 46 83 PHE HD1 H 6.992 0.02 1 450 46 83 PHE HD2 H 6.992 0.02 1 451 46 83 PHE C C 173.180 0.30 1 452 46 83 PHE CA C 56.520 0.30 1 453 46 83 PHE CB C 43.930 0.30 1 454 46 83 PHE N N 121.470 0.30 1 455 47 84 LEU H H 8.850 0.02 1 456 47 84 LEU HA H 4.565 0.02 1 457 47 84 LEU HB2 H 1.027 0.02 1 458 47 84 LEU HB3 H 1.683 0.02 1 459 47 84 LEU HG H 1.292 0.02 1 460 47 84 LEU HD1 H 0.692 0.02 1 461 47 84 LEU HD2 H 0.270 0.02 1 462 47 84 LEU C C 171.770 0.30 1 463 47 84 LEU CA C 53.130 0.30 1 464 47 84 LEU CB C 47.560 0.30 1 465 47 84 LEU CG C 28.288 0.30 1 466 47 84 LEU CD1 C 23.599 0.30 1 467 47 84 LEU CD2 C 25.944 0.30 1 468 47 84 LEU N N 129.700 0.30 1 469 48 85 ARG H H 8.620 0.02 1 470 48 85 ARG HA H 5.283 0.02 1 471 48 85 ARG HB2 H 1.526 0.02 1 472 48 85 ARG HB3 H 1.822 0.02 1 473 48 85 ARG HG2 H 1.327 0.02 1 474 48 85 ARG HG3 H 1.418 0.02 1 475 48 85 ARG HD2 H 3.138 0.02 1 476 48 85 ARG HD3 H 3.138 0.02 1 477 48 85 ARG C C 174.090 0.30 1 478 48 85 ARG CA C 54.100 0.30 1 479 48 85 ARG CB C 33.160 0.30 1 480 48 85 ARG N N 127.760 0.30 1 481 49 86 LEU H H 8.970 0.02 1 482 49 86 LEU HA H 4.855 0.02 1 483 49 86 LEU HB2 H 1.124 0.02 1 484 49 86 LEU HB3 H 1.382 0.02 1 485 49 86 LEU HG H 1.200 0.02 1 486 49 86 LEU HD1 H 0.487 0.02 1 487 49 86 LEU HD2 H 0.195 0.02 1 488 49 86 LEU C C 175.880 0.30 1 489 49 86 LEU CA C 52.880 0.30 1 490 49 86 LEU CB C 47.800 0.30 1 491 49 86 LEU CG C 27.708 0.30 1 492 49 86 LEU CD1 C 25.357 0.30 1 493 49 86 LEU CD2 C 25.357 0.30 1 494 49 86 LEU N N 122.890 0.30 1 495 50 87 THR H H 8.670 0.02 1 496 50 87 THR HA H 4.862 0.02 1 497 50 87 THR HB H 3.872 0.02 1 498 50 87 THR C C 174.610 0.30 1 499 50 87 THR CA C 61.110 0.30 1 500 50 87 THR CB C 69.220 0.30 1 501 50 87 THR CG2 C 23.010 0.30 1 502 50 87 THR N N 118.610 0.30 1 503 51 88 LEU H H 9.540 0.02 1 504 51 88 LEU HA H 4.302 0.02 1 505 51 88 LEU HB2 H 1.299 0.02 1 506 51 88 LEU HB3 H 1.299 0.02 1 507 51 88 LEU HG H 1.653 0.02 1 508 51 88 LEU HD1 H 0.692 0.02 1 509 51 88 LEU HD2 H 0.514 0.02 1 510 51 88 LEU CA C 52.650 0.30 1 511 51 88 LEU CB C 41.950 0.30 1 512 51 88 LEU CG C 27.116 0.30 1 513 51 88 LEU CD1 C 23.013 0.30 1 514 51 88 LEU CD2 C 23.013 0.30 1 515 51 88 LEU N N 126.300 0.30 1 516 52 89 PRO HA H 4.401 0.02 1 517 52 89 PRO HB2 H 1.900 0.02 1 518 52 89 PRO HB3 H 2.125 0.02 1 519 52 89 PRO HG2 H 2.041 0.02 1 520 52 89 PRO HG3 H 1.479 0.02 1 521 52 89 PRO C C 174.240 0.30 1 522 52 89 PRO CA C 62.690 0.30 1 523 52 89 PRO CB C 30.620 0.30 1 524 52 89 PRO CG C 28.193 0.30 1 525 53 90 GLY H H 6.550 0.02 1 526 53 90 GLY HA2 H 2.198 0.02 1 527 53 90 GLY HA3 H 3.539 0.02 1 528 53 90 GLY C C 170.520 0.30 1 529 53 90 GLY CA C 43.450 0.30 1 530 53 90 GLY N N 105.990 0.30 1 531 54 91 ARG H H 8.210 0.02 1 532 54 91 ARG HA H 4.347 0.02 1 533 54 91 ARG HB2 H 1.430 0.02 1 534 54 91 ARG HB3 H 1.430 0.02 1 535 54 91 ARG HD2 H 3.115 0.02 1 536 54 91 ARG HD3 H 3.115 0.02 1 537 54 91 ARG C C 176.940 0.30 1 538 54 91 ARG CA C 55.890 0.30 1 539 54 91 ARG CB C 32.310 0.30 1 540 54 91 ARG N N 115.660 0.30 1 541 55 92 ILE H H 8.640 0.02 1 542 55 92 ILE HA H 5.003 0.02 1 543 55 92 ILE HB H 1.857 0.02 1 544 55 92 ILE HD1 H 0.681 0.02 1 545 55 92 ILE C C 175.310 0.30 1 546 55 92 ILE CA C 58.500 0.30 1 547 55 92 ILE CB C 40.950 0.30 1 548 55 92 ILE CG2 C 14.221 0.30 1 549 55 92 ILE N N 118.910 0.30 1 550 56 93 VAL H H 8.330 0.02 1 551 56 93 VAL HA H 4.438 0.02 1 552 56 93 VAL HB H 1.945 0.02 1 553 56 93 VAL C C 172.920 0.30 1 554 56 93 VAL CA C 60.510 0.30 1 555 56 93 VAL CB C 34.850 0.30 1 556 56 93 VAL CG1 C 20.669 0.30 1 557 56 93 VAL CG2 C 20.669 0.30 1 558 56 93 VAL N N 118.140 0.30 1 559 57 94 GLU H H 8.380 0.02 1 560 57 94 GLU HA H 4.358 0.02 1 561 57 94 GLU HB2 H 1.786 0.02 1 562 57 94 GLU HB3 H 1.995 0.02 1 563 57 94 GLU C C 176.350 0.30 1 564 57 94 GLU CA C 55.890 0.30 1 565 57 94 GLU CB C 29.880 0.30 1 566 57 94 GLU CG C 36.100 0.30 1 567 57 94 GLU N N 123.300 0.30 1 568 58 95 ASN H H 8.360 0.02 1 569 58 95 ASN HA H 4.764 0.02 1 570 58 95 ASN HB2 H 2.670 0.02 1 571 58 95 ASN HB3 H 2.992 0.02 1 572 58 95 ASN C C 176.120 0.30 1 573 58 95 ASN CA C 52.760 0.30 1 574 58 95 ASN CB C 38.970 0.30 1 575 58 95 ASN N N 121.570 0.30 1 576 59 96 GLY H H 9.350 0.02 1 577 59 96 GLY HA2 H 3.877 0.02 1 578 59 96 GLY HA3 H 4.220 0.02 1 579 59 96 GLY C C 174.840 0.30 1 580 59 96 GLY CA C 45.380 0.30 1 581 59 96 GLY N N 112.050 0.30 1 582 60 97 SER H H 8.350 0.02 1 583 60 97 SER HA H 4.536 0.02 1 584 60 97 SER HB2 H 3.916 0.02 1 585 60 97 SER HB3 H 4.065 0.02 1 586 60 97 SER C C 174.140 0.30 1 587 60 97 SER CA C 58.810 0.30 1 588 60 97 SER CB C 64.140 0.30 1 589 60 97 SER N N 115.430 0.30 1 590 61 98 GLU H H 8.910 0.02 1 591 61 98 GLU HA H 4.525 0.02 1 592 61 98 GLU HB2 H 2.009 0.02 1 593 61 98 GLU HB3 H 2.234 0.02 1 594 61 98 GLU C C 175.550 0.30 1 595 61 98 GLU CA C 56.520 0.30 1 596 61 98 GLU CB C 29.530 0.30 1 597 61 98 GLU CG C 35.513 0.30 1 598 61 98 GLU N N 122.950 0.30 1 599 62 99 GLN H H 8.310 0.02 1 600 62 99 GLN HA H 4.601 0.02 1 601 62 99 GLN HB2 H 1.918 0.02 1 602 62 99 GLN HB3 H 2.129 0.02 1 603 62 99 GLN HG2 H 2.320 0.02 1 604 62 99 GLN HG3 H 2.320 0.02 1 605 62 99 GLN C C 175.700 0.30 1 606 62 99 GLN CA C 55.430 0.30 1 607 62 99 GLN CB C 31.340 0.30 1 608 62 99 GLN CG C 33.756 0.30 1 609 62 99 GLN N N 120.280 0.30 1 610 63 100 GLY H H 8.880 0.02 1 611 63 100 GLY HA2 H 3.627 0.02 1 612 63 100 GLY HA3 H 4.454 0.02 1 613 63 100 GLY C C 172.550 0.30 1 614 63 100 GLY CA C 44.690 0.30 1 615 63 100 GLY N N 111.400 0.30 1 616 64 101 SER H H 8.280 0.02 1 617 64 101 SER HA H 4.629 0.02 1 618 64 101 SER HB2 H 3.602 0.02 1 619 64 101 SER HB3 H 3.602 0.02 1 620 64 101 SER C C 171.770 0.30 1 621 64 101 SER CA C 57.120 0.30 1 622 64 101 SER CB C 65.230 0.30 1 623 64 101 SER N N 115.080 0.30 1 624 65 102 TYR H H 8.980 0.02 1 625 65 102 TYR HA H 5.198 0.02 1 626 65 102 TYR HB2 H 2.925 0.02 1 627 65 102 TYR HB3 H 2.925 0.02 1 628 65 102 TYR HE1 H 6.848 0.02 1 629 65 102 TYR HE2 H 6.848 0.02 1 630 65 102 TYR C C 173.640 0.30 1 631 65 102 TYR CA C 55.670 0.30 1 632 65 102 TYR CB C 40.900 0.30 1 633 65 102 TYR CE1 C 118.199 0.30 1 634 65 102 TYR CE2 C 118.199 0.30 1 635 65 102 TYR N N 124.640 0.30 1 636 66 103 ASP H H 8.000 0.02 1 637 66 103 ASP HA H 4.532 0.02 1 638 66 103 ASP HB2 H 2.281 0.02 1 639 66 103 ASP HB3 H 2.644 0.02 1 640 66 103 ASP C C 175.340 0.30 1 641 66 103 ASP CA C 51.800 0.30 1 642 66 103 ASP CB C 41.510 0.30 1 643 66 103 ASP N N 128.570 0.30 1 644 67 104 ALA H H 8.460 0.02 1 645 67 104 ALA HA H 3.597 0.02 1 646 67 104 ALA HB H 1.334 0.02 1 647 67 104 ALA C C 178.770 0.30 1 648 67 104 ALA CA C 53.850 0.30 1 649 67 104 ALA CB C 18.640 0.30 1 650 67 104 ALA N N 127.520 0.30 1 651 68 105 ASP H H 7.980 0.02 1 652 68 105 ASP HA H 4.340 0.02 1 653 68 105 ASP HB2 H 2.615 0.02 1 654 68 105 ASP HB3 H 2.615 0.02 1 655 68 105 ASP C C 177.780 0.30 1 656 68 105 ASP CA C 56.760 0.30 1 657 68 105 ASP CB C 40.900 0.30 1 658 68 105 ASP N N 117.850 0.30 1 659 69 106 LYS H H 7.390 0.02 1 660 69 106 LYS HA H 4.119 0.02 1 661 69 106 LYS HB2 H 1.157 0.02 1 662 69 106 LYS HB3 H 1.632 0.02 1 663 69 106 LYS HE2 H 2.833 0.02 1 664 69 106 LYS HE3 H 2.833 0.02 1 665 69 106 LYS C C 177.130 0.30 1 666 69 106 LYS CA C 56.150 0.30 1 667 69 106 LYS CB C 34.010 0.30 1 668 69 106 LYS CE C 41.714 0.30 1 669 69 106 LYS N N 115.790 0.30 1 670 70 107 GLY H H 8.030 0.02 1 671 70 107 GLY HA2 H 3.782 0.02 1 672 70 107 GLY HA3 H 3.782 0.02 1 673 70 107 GLY C C 174.040 0.30 1 674 70 107 GLY CA C 46.830 0.30 1 675 70 107 GLY N N 110.040 0.30 1 676 71 108 ILE H H 6.990 0.02 1 677 71 108 ILE HA H 4.861 0.02 1 678 71 108 ILE HB H 1.350 0.02 1 679 71 108 ILE HD1 H 0.604 0.02 1 680 71 108 ILE C C 175.520 0.30 1 681 71 108 ILE CA C 59.420 0.30 1 682 71 108 ILE CB C 42.240 0.30 1 683 71 108 ILE CG2 C 17.152 0.30 1 684 71 108 ILE CD1 C 12.463 0.30 1 685 71 108 ILE N N 115.810 0.30 1 686 72 109 PHE H H 9.720 0.02 1 687 72 109 PHE HA H 5.377 0.02 1 688 72 109 PHE HB2 H 2.656 0.02 1 689 72 109 PHE HB3 H 2.656 0.02 1 690 72 109 PHE HD1 H 6.974 0.02 1 691 72 109 PHE HD2 H 6.974 0.02 1 692 72 109 PHE HE1 H 6.675 0.02 1 693 72 109 PHE HE2 H 6.675 0.02 1 694 72 109 PHE C C 173.310 0.30 1 695 72 109 PHE CA C 56.150 0.30 1 696 72 109 PHE CB C 41.630 0.30 1 697 72 109 PHE N N 132.630 0.30 1 698 73 110 THR H H 8.610 0.02 1 699 73 110 THR HA H 5.047 0.02 1 700 73 110 THR HB H 3.545 0.02 1 701 73 110 THR C C 172.660 0.30 1 702 73 110 THR CA C 61.480 0.30 1 703 73 110 THR CB C 69.950 0.30 1 704 73 110 THR CG2 C 21.255 0.30 1 705 73 110 THR N N 124.190 0.30 1 706 74 111 ILE H H 8.850 0.02 1 707 74 111 ILE HA H 4.557 0.02 1 708 74 111 ILE HB H 1.505 0.02 1 709 74 111 ILE HD1 H 0.981 0.02 1 710 74 111 ILE C C 171.480 0.30 1 711 74 111 ILE CA C 59.060 0.30 1 712 74 111 ILE CB C 41.510 0.30 1 713 74 111 ILE CG1 C 27.702 0.30 1 714 74 111 ILE CG2 C 14.808 0.30 1 715 74 111 ILE CD1 C 16.566 0.30 1 716 74 111 ILE N N 125.780 0.30 1 717 75 112 ARG H H 8.320 0.02 1 718 75 112 ARG HA H 4.859 0.02 1 719 75 112 ARG HB2 H 1.220 0.02 1 720 75 112 ARG HB3 H 1.220 0.02 1 721 75 112 ARG HG2 H 1.293 0.02 1 722 75 112 ARG HG3 H 1.565 0.02 1 723 75 112 ARG C C 174.790 0.30 1 724 75 112 ARG CA C 54.460 0.30 1 725 75 112 ARG CB C 31.460 0.30 1 726 75 112 ARG CD C 43.130 0.30 1 727 75 112 ARG N N 127.330 0.30 1 728 76 113 LEU H H 9.300 0.02 1 729 76 113 LEU HA H 4.819 0.02 1 730 76 113 LEU HB2 H 1.650 0.02 1 731 76 113 LEU HB3 H 1.650 0.02 1 732 76 113 LEU HG H 1.189 0.02 1 733 76 113 LEU HD1 H 0.346 0.02 1 734 76 113 LEU HD2 H 0.346 0.02 1 735 76 113 LEU CA C 50.530 0.30 1 736 76 113 LEU CB C 43.070 0.30 1 737 76 113 LEU CG C 25.943 0.30 1 738 76 113 LEU CD1 C 23.010 0.30 1 739 76 113 LEU CD2 C 23.010 0.30 1 740 76 113 LEU N N 125.120 0.30 1 741 77 114 PRO HA H 4.114 0.02 1 742 77 114 PRO HB2 H 1.907 0.02 1 743 77 114 PRO HB3 H 1.907 0.02 1 744 77 114 PRO HD2 H 2.421 0.02 1 745 77 114 PRO HD3 H 2.421 0.02 1 746 77 114 PRO C C 176.430 0.30 1 747 77 114 PRO CA C 62.080 0.30 1 748 77 114 PRO CB C 31.220 0.30 1 749 78 115 LYS H H 7.790 0.02 1 750 78 115 LYS HA H 4.062 0.02 1 751 78 115 LYS HB2 H 1.761 0.02 1 752 78 115 LYS HB3 H 1.761 0.02 1 753 78 115 LYS HG2 H 1.734 0.02 1 754 78 115 LYS HG3 H 1.734 0.02 1 755 78 115 LYS C C 176.590 0.30 1 756 78 115 LYS CA C 57.730 0.30 1 757 78 115 LYS CB C 32.800 0.30 1 758 78 115 LYS CG C 17.629 0.30 1 759 78 115 LYS CE C 38.741 0.30 1 760 78 115 LYS N N 122.800 0.30 1 761 79 116 GLU H H 8.520 0.02 1 762 79 116 GLU HA H 3.689 0.02 1 763 79 116 GLU HB2 H 1.474 0.02 1 764 79 116 GLU HB3 H 1.906 0.02 1 765 79 116 GLU HG2 H 2.070 0.02 1 766 79 116 GLU C C 176.300 0.30 1 767 79 116 GLU CA C 59.420 0.30 1 768 79 116 GLU CB C 30.500 0.30 1 769 79 116 GLU N N 124.540 0.30 1 770 80 117 THR H H 9.070 0.02 1 771 80 117 THR HA H 4.485 0.02 1 772 80 117 THR HB H 3.982 0.02 1 773 80 117 THR CA C 59.120 0.30 1 774 80 117 THR CB C 69.330 0.30 1 775 80 117 THR CG2 C 22.427 0.30 1 776 80 117 THR N N 115.960 0.30 1 777 81 118 PRO HA H 4.070 0.02 1 778 81 118 PRO HB2 H 1.626 0.02 1 779 81 118 PRO HB3 H 2.347 0.02 1 780 81 118 PRO HG2 H 1.938 0.02 1 781 81 118 PRO HG3 H 1.938 0.02 1 782 81 118 PRO C C 177.860 0.30 1 783 81 118 PRO CA C 63.900 0.30 1 784 81 118 PRO CB C 31.460 0.30 1 785 82 119 GLY H H 9.150 0.02 1 786 82 119 GLY HA2 H 4.189 0.02 1 787 82 119 GLY HA3 H 3.354 0.02 1 788 82 119 GLY C C 174.870 0.30 1 789 82 119 GLY CA C 45.140 0.30 1 790 82 119 GLY N N 113.580 0.30 1 791 83 120 GLN H H 7.960 0.02 1 792 83 120 GLN HA H 4.159 0.02 1 793 83 120 GLN HB2 H 1.903 0.02 1 794 83 120 GLN HB3 H 2.280 0.02 1 795 83 120 GLN HG2 H 1.840 0.02 1 796 83 120 GLN HG3 H 1.210 0.02 1 797 83 120 GLN C C 175.180 0.30 1 798 83 120 GLN CA C 56.390 0.30 1 799 83 120 GLN CB C 29.410 0.30 1 800 83 120 GLN CG C 33.930 0.30 1 801 83 120 GLN N N 122.820 0.30 1 802 84 121 HIS H H 9.220 0.02 1 803 84 121 HIS HA H 4.299 0.02 1 804 84 121 HIS HB2 H 2.840 0.02 1 805 84 121 HIS HB3 H 3.034 0.02 1 806 84 121 HIS HD2 H 7.748 0.02 1 807 84 121 HIS HE1 H 7.594 0.02 1 808 84 121 HIS C C 175.300 0.30 1 809 84 121 HIS CA C 56.640 0.30 1 810 84 121 HIS CB C 30.980 0.30 1 811 84 121 HIS CD2 C 138.500 0.30 1 812 84 121 HIS CE1 C 138.970 0.30 1 813 84 121 HIS N N 131.340 0.30 1 814 85 122 PHE H H 9.130 0.02 1 815 85 122 PHE HA H 4.722 0.02 1 816 85 122 PHE HB2 H 2.414 0.02 1 817 85 122 PHE HB3 H 2.980 0.02 1 818 85 122 PHE HD1 H 7.166 0.02 1 819 85 122 PHE HD2 H 7.166 0.02 1 820 85 122 PHE HE1 H 6.796 0.02 1 821 85 122 PHE HE2 H 6.796 0.02 1 822 85 122 PHE C C 174.890 0.30 1 823 85 122 PHE CA C 54.580 0.30 1 824 85 122 PHE CB C 36.430 0.30 1 825 85 122 PHE N N 130.320 0.30 1 826 86 123 GLU H H 8.900 0.02 1 827 86 123 GLU HA H 4.199 0.02 1 828 86 123 GLU HB2 H 2.058 0.02 1 829 86 123 GLU HB3 H 2.297 0.02 1 830 86 123 GLU HG2 H 1.450 0.02 1 831 86 123 GLU HG3 H 1.760 0.02 1 832 86 123 GLU C C 177.000 0.30 1 833 86 123 GLU CA C 55.910 0.30 1 834 86 123 GLU CB C 30.620 0.30 1 835 86 123 GLU N N 126.010 0.30 1 836 87 124 GLY H H 8.610 0.02 1 837 87 124 GLY HA2 H 3.868 0.02 1 838 87 124 GLY HA3 H 3.868 0.02 1 839 87 124 GLY C C 177.370 0.30 1 840 87 124 GLY CA C 46.590 0.30 1 841 87 124 GLY N N 108.540 0.30 1 842 88 125 LEU H H 8.370 0.02 1 843 88 125 LEU HA H 3.775 0.02 1 844 88 125 LEU HB2 H 1.410 0.02 1 845 88 125 LEU HB3 H 1.621 0.02 1 846 88 125 LEU HG H 1.600 0.02 1 847 88 125 LEU HD1 H 0.652 0.02 1 848 88 125 LEU HD2 H 0.652 0.02 1 849 88 125 LEU C C 177.500 0.30 1 850 88 125 LEU CA C 57.850 0.30 1 851 88 125 LEU CB C 40.780 0.30 1 852 88 125 LEU CG C 25.854 0.30 1 853 88 125 LEU CD1 C 23.326 0.30 1 854 88 125 LEU CD2 C 23.326 0.30 1 855 88 125 LEU N N 119.830 0.30 1 856 89 126 ASN H H 8.470 0.02 1 857 89 126 ASN HA H 4.524 0.02 1 858 89 126 ASN HB2 H 2.833 0.02 1 859 89 126 ASN HB3 H 2.833 0.02 1 860 89 126 ASN C C 175.440 0.30 1 861 89 126 ASN CA C 54.340 0.30 1 862 89 126 ASN CB C 37.030 0.30 1 863 89 126 ASN N N 112.390 0.30 1 864 90 127 MET H H 7.460 0.02 1 865 90 127 MET HA H 4.626 0.02 1 866 90 127 MET HB2 H 1.865 0.02 1 867 90 127 MET HB3 H 2.206 0.02 1 868 90 127 MET HG2 H 2.368 0.02 1 869 90 127 MET HG3 H 2.535 0.02 1 870 90 127 MET C C 176.040 0.30 1 871 90 127 MET CA C 54.340 0.30 1 872 90 127 MET CB C 32.550 0.30 1 873 90 127 MET CG C 31.800 0.30 1 874 90 127 MET N N 117.460 0.30 1 875 91 128 LEU H H 7.280 0.02 1 876 91 128 LEU HA H 4.277 0.02 1 877 91 128 LEU HB2 H 1.642 0.02 1 878 91 128 LEU HB3 H 1.642 0.02 1 879 91 128 LEU HG H 1.891 0.02 1 880 91 128 LEU HD1 H 0.952 0.02 1 881 91 128 LEU HD2 H 0.894 0.02 1 882 91 128 LEU C C 176.870 0.30 1 883 91 128 LEU CA C 56.390 0.30 1 884 91 128 LEU CB C 42.480 0.30 1 885 91 128 LEU CG C 27.241 0.30 1 886 91 128 LEU CD1 C 25.899 0.30 1 887 91 128 LEU CD2 C 24.633 0.30 1 888 91 128 LEU N N 121.330 0.30 1 889 92 129 THR H H 8.110 0.02 1 890 92 129 THR HA H 4.582 0.02 1 891 92 129 THR HB H 4.203 0.02 1 892 92 129 THR C C 173.180 0.30 1 893 92 129 THR CA C 60.390 0.30 1 894 92 129 THR CB C 71.160 0.30 1 895 92 129 THR CG2 C 21.478 0.30 1 896 92 129 THR N N 113.970 0.30 1 897 93 130 ALA H H 8.430 0.02 1 898 93 130 ALA HA H 4.245 0.02 1 899 93 130 ALA HB H 1.501 0.02 1 900 93 130 ALA C C 177.650 0.30 1 901 93 130 ALA CA C 52.640 0.30 1 902 93 130 ALA CB C 19.670 0.30 1 903 93 130 ALA N N 124.650 0.30 1 904 94 131 LEU H H 8.450 0.02 1 905 94 131 LEU HA H 4.450 0.02 1 906 94 131 LEU HB2 H 1.541 0.02 1 907 94 131 LEU HB3 H 1.541 0.02 1 908 94 131 LEU HG H 1.619 0.02 1 909 94 131 LEU HD1 H 0.875 0.02 1 910 94 131 LEU HD2 H 0.835 0.02 1 911 94 131 LEU C C 177.420 0.30 1 912 94 131 LEU CA C 54.940 0.30 1 913 94 131 LEU CB C 42.480 0.30 1 914 94 131 LEU CG C 27.014 0.30 1 915 94 131 LEU CD1 C 25.188 0.30 1 916 94 131 LEU CD2 C 23.488 0.30 1 917 94 131 LEU N N 123.150 0.30 1 918 95 132 LEU H H 8.380 0.02 1 919 95 132 LEU HA H 4.409 0.02 1 920 95 132 LEU HB2 H 1.622 0.02 1 921 95 132 LEU HB3 H 1.622 0.02 1 922 95 132 LEU HG H 1.687 0.02 1 923 95 132 LEU HD1 H 0.935 0.02 1 924 95 132 LEU HD2 H 0.888 0.02 1 925 95 132 LEU C C 175.990 0.30 1 926 95 132 LEU CA C 55.060 0.30 1 927 95 132 LEU CB C 42.360 0.30 1 928 95 132 LEU CG C 26.996 0.30 1 929 95 132 LEU CD1 C 25.212 0.30 1 930 95 132 LEU CD2 C 23.180 0.30 1 931 95 132 LEU N N 124.390 0.30 1 932 96 133 ALA H H 7.710 0.02 1 933 96 133 ALA HA H 3.989 0.02 1 934 96 133 ALA HB H 1.154 0.02 1 935 96 133 ALA CA C 53.730 0.30 1 936 96 133 ALA CB C 20.290 0.30 1 937 96 133 ALA N N 128.620 0.30 1 stop_ save_