data_19156 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N NMR Assignments of a Hedgehog Autoprocessing Domain ; _BMRB_accession_number 19156 _BMRB_flat_file_name bmr19156.str _Entry_type original _Submission_date 2013-04-10 _Accession_date 2013-04-10 _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 Xie Jian . . 2 Du Zhenming . . 3 Callahan Brian P. . 4 Wang Chunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 879 "13C chemical shifts" 581 "15N chemical shifts" 265 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ _Original_release_date 2014-02-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N NMR assignments of a Drosophila Hedgehog autoprocessing domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23765287 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xie Jian . . 2 Du Zhenming . . 3 Callahan Brian . . 4 Belfort Marlene . . 5 Wang Chunyu . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hedgehog Autoprocessing Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hedgehog Autoprocessing Domain' $Hedgehog_Autoprocessing_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_Hedgehog_Autoprocessing_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hedgehog_Autoprocessing_Domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; CFTPESTALLESGVRKPLGE LSIGDRVLSMTANGQAVYSE VILFMDRNLEQMQNFVQLHT DGGAVLTVTPAHLVSVWQPE SQKLTFVFADRIEEKNQVLV RDVETGELRPQRVVKVGSVR SKGVVAPLTREGTIVVNSVA ASCYAV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 PHE 3 3 THR 4 4 PRO 5 5 GLU 6 6 SER 7 7 THR 8 8 ALA 9 9 LEU 10 10 LEU 11 11 GLU 12 12 SER 13 13 GLY 14 14 VAL 15 15 ARG 16 16 LYS 17 17 PRO 18 18 LEU 19 19 GLY 20 20 GLU 21 21 LEU 22 22 SER 23 23 ILE 24 24 GLY 25 25 ASP 26 26 ARG 27 27 VAL 28 28 LEU 29 29 SER 30 30 MET 31 31 THR 32 32 ALA 33 33 ASN 34 34 GLY 35 35 GLN 36 36 ALA 37 37 VAL 38 38 TYR 39 39 SER 40 40 GLU 41 41 VAL 42 42 ILE 43 43 LEU 44 44 PHE 45 45 MET 46 46 ASP 47 47 ARG 48 48 ASN 49 49 LEU 50 50 GLU 51 51 GLN 52 52 MET 53 53 GLN 54 54 ASN 55 55 PHE 56 56 VAL 57 57 GLN 58 58 LEU 59 59 HIS 60 60 THR 61 61 ASP 62 62 GLY 63 63 GLY 64 64 ALA 65 65 VAL 66 66 LEU 67 67 THR 68 68 VAL 69 69 THR 70 70 PRO 71 71 ALA 72 72 HIS 73 73 LEU 74 74 VAL 75 75 SER 76 76 VAL 77 77 TRP 78 78 GLN 79 79 PRO 80 80 GLU 81 81 SER 82 82 GLN 83 83 LYS 84 84 LEU 85 85 THR 86 86 PHE 87 87 VAL 88 88 PHE 89 89 ALA 90 90 ASP 91 91 ARG 92 92 ILE 93 93 GLU 94 94 GLU 95 95 LYS 96 96 ASN 97 97 GLN 98 98 VAL 99 99 LEU 100 100 VAL 101 101 ARG 102 102 ASP 103 103 VAL 104 104 GLU 105 105 THR 106 106 GLY 107 107 GLU 108 108 LEU 109 109 ARG 110 110 PRO 111 111 GLN 112 112 ARG 113 113 VAL 114 114 VAL 115 115 LYS 116 116 VAL 117 117 GLY 118 118 SER 119 119 VAL 120 120 ARG 121 121 SER 122 122 LYS 123 123 GLY 124 124 VAL 125 125 VAL 126 126 ALA 127 127 PRO 128 128 LEU 129 129 THR 130 130 ARG 131 131 GLU 132 132 GLY 133 133 THR 134 134 ILE 135 135 VAL 136 136 VAL 137 137 ASN 138 138 SER 139 139 VAL 140 140 ALA 141 141 ALA 142 142 SER 143 143 CYS 144 144 TYR 145 145 ALA 146 146 VAL 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 PDB 1AT0 "17-Kda Fragment Of Hedgehog C-Terminal Autoprocessing Domain" 99.32 145 97.93 97.93 1.02e-96 GB AAA16458 "hedgehog protein [Drosophila melanogaster]" 100.00 471 100.00 100.00 8.74e-97 GB AAA28604 "hedgehog protein [Drosophila melanogaster]" 100.00 471 98.63 99.32 1.41e-94 GB AAB28646 "segment polarity gene hedgehog [Drosophila sp.]" 100.00 471 100.00 100.00 8.74e-97 GB ABC66186 "hedgehog [Drosophila melanogaster]" 100.00 471 100.00 100.00 8.74e-97 GB EDV54047 "uncharacterized protein Dere_GG12458, isoform A [Drosophila erecta]" 100.00 465 97.26 98.63 2.98e-93 PRF 1905316A "hedgehog gene" 100.00 471 100.00 100.00 9.42e-97 REF NP_001034065 "hedgehog [Drosophila melanogaster]" 100.00 471 100.00 100.00 8.74e-97 REF XP_001982177 "GG12458 [Drosophila erecta]" 100.00 465 97.26 98.63 2.98e-93 REF XP_002032309 "GM23589 [Drosophila sechellia]" 100.00 465 100.00 100.00 1.17e-96 REF XP_002098392 "GE23980 [Drosophila yakuba]" 100.00 465 97.95 99.32 1.36e-95 SP B3P7F8 "RecName: Full=Protein hedgehog; Contains: RecName: Full=Protein hedgehog N-product; Contains: RecName: Full=Protein hedgehog C-" 100.00 465 97.26 98.63 2.98e-93 SP B4HFB7 "RecName: Full=Protein hedgehog; Contains: RecName: Full=Protein hedgehog N-product; Contains: RecName: Full=Protein hedgehog C-" 100.00 465 100.00 100.00 1.17e-96 SP B4PN49 "RecName: Full=Protein hedgehog; Contains: RecName: Full=Protein hedgehog N-product; Contains: RecName: Full=Protein hedgehog C-" 100.00 465 97.95 99.32 1.36e-95 SP Q02936 "RecName: Full=Protein hedgehog; Contains: RecName: Full=Protein hedgehog N-product; Short=Hh-Np; Short=N-Hh; Contains: RecName:" 100.00 471 100.00 100.00 8.74e-97 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hedgehog_Autoprocessing_Domain 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Hedgehog_Autoprocessing_Domain 'recombinant technology' . Escherichia coli . pET-45b 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 'sodium phosphate' 50 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $Hedgehog_Autoprocessing_Domain 0.7 mM '[U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $Hedgehog_Autoprocessing_Domain 0.6 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $Hedgehog_Autoprocessing_Domain 0.6 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 50 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $Hedgehog_Autoprocessing_Domain 0.6 mM '[U-98% 13C; U-98% 15N; U-90% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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 processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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_H(CC)(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH' _Sample_label $sample_2 save_ save_3D_(H)C(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _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 pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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' '3D 1H-15N TOCSY' '3D HNCACB' '3D HN(CO)CACB' '3D HNCO' '3D HNCACO' '3D HCCH-TOCSY' '3D H(CC)(CO)NH' '3D (H)C(CCO)NH' 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 'Hedgehog Autoprocessing Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 CYS HA H 3.638 0.001 1 2 1 1 CYS HB2 H 3.093 0.005 2 3 1 1 CYS HB3 H 2.726 0.003 2 4 1 1 CYS C C 171.690 0.030 1 5 1 1 CYS CA C 60.418 0.012 1 6 1 1 CYS CB C 35.623 0.076 1 7 2 2 PHE H H 8.500 0.012 1 8 2 2 PHE HA H 4.423 0.001 1 9 2 2 PHE HB2 H 2.706 0.001 2 10 2 2 PHE HB3 H 2.548 0.001 2 11 2 2 PHE C C 175.621 0.004 1 12 2 2 PHE CA C 58.010 0.029 1 13 2 2 PHE CB C 45.369 0.096 1 14 2 2 PHE N N 118.269 0.040 1 15 3 3 THR H H 6.949 0.010 1 16 3 3 THR HA H 4.720 0.015 1 17 3 3 THR HB H 4.444 0.010 1 18 3 3 THR HG2 H 0.231 0.003 0 19 3 3 THR C C 175.345 0.000 1 20 3 3 THR CA C 61.329 0.009 1 21 3 3 THR CB C 70.788 0.030 1 22 3 3 THR CG2 C 25.376 0.023 1 23 3 3 THR N N 108.318 0.034 1 24 4 4 PRO HA H 3.739 0.002 1 25 4 4 PRO HB2 H 2.401 0.003 2 26 4 4 PRO HB3 H 2.401 0.003 2 27 4 4 PRO HG2 H 2.097 0.001 2 28 4 4 PRO HG3 H 2.044 0.003 2 29 4 4 PRO HD2 H 3.783 0.005 2 30 4 4 PRO HD3 H 3.783 0.005 2 31 4 4 PRO C C 176.719 0.000 1 32 4 4 PRO CA C 67.073 0.023 1 33 4 4 PRO CB C 34.501 0.038 1 34 4 4 PRO CG C 30.887 0.014 1 35 4 4 PRO CD C 53.282 0.000 1 36 5 5 GLU H H 8.395 0.011 1 37 5 5 GLU HA H 4.353 0.014 1 38 5 5 GLU HB2 H 2.256 0.004 2 39 5 5 GLU HB3 H 2.092 0.003 2 40 5 5 GLU HG2 H 2.318 0.003 2 41 5 5 GLU HG3 H 2.318 0.003 2 42 5 5 GLU C C 178.581 0.014 1 43 5 5 GLU CA C 59.862 0.048 1 44 5 5 GLU CB C 31.209 0.066 1 45 5 5 GLU CG C 38.737 0.040 1 46 5 5 GLU N N 113.247 0.084 1 47 6 6 SER H H 7.349 0.011 1 48 6 6 SER HA H 4.634 0.015 1 49 6 6 SER HB2 H 3.882 0.001 2 50 6 6 SER HB3 H 3.789 0.004 2 51 6 6 SER C C 172.490 0.014 1 52 6 6 SER CA C 62.794 0.008 1 53 6 6 SER CB C 65.948 0.088 1 54 6 6 SER N N 118.490 0.053 1 55 7 7 THR H H 8.906 0.014 1 56 7 7 THR HA H 5.019 0.015 1 57 7 7 THR HB H 3.978 0.007 1 58 7 7 THR HG2 H 1.038 0.003 0 59 7 7 THR C C 173.401 0.012 1 60 7 7 THR CA C 62.944 0.080 1 61 7 7 THR CB C 74.495 0.021 1 62 7 7 THR CG2 C 23.404 0.003 1 63 7 7 THR N N 110.273 0.026 1 64 8 8 ALA H H 8.560 0.010 1 65 8 8 ALA HA H 4.725 0.018 1 66 8 8 ALA HB H 1.366 0.003 1 67 8 8 ALA CA C 52.093 0.015 1 68 8 8 ALA CB C 24.652 0.018 1 69 8 8 ALA N N 123.637 0.072 1 70 9 9 LEU H H 9.070 0.013 1 71 9 9 LEU HA H 4.205 0.002 1 72 9 9 LEU HB2 H 1.610 0.001 2 73 9 9 LEU HB3 H 1.610 0.001 2 74 9 9 LEU HG H 1.386 0.004 1 75 9 9 LEU HD1 H 0.586 0.006 0 76 9 9 LEU HD2 H 0.170 0.001 0 77 9 9 LEU C C 175.808 0.013 1 78 9 9 LEU CA C 56.542 0.016 1 79 9 9 LEU CB C 46.936 0.171 1 80 9 9 LEU CG C 30.500 0.040 1 81 9 9 LEU CD1 C 28.122 0.000 2 82 9 9 LEU CD2 C 26.482 0.014 2 83 9 9 LEU N N 122.916 0.042 1 84 10 10 LEU H H 8.788 0.014 1 85 10 10 LEU HA H 5.281 0.022 1 86 10 10 LEU HB2 H 1.958 0.002 2 87 10 10 LEU HB3 H 1.958 0.002 2 88 10 10 LEU HG H 1.772 0.003 1 89 10 10 LEU HD1 H 0.844 0.004 0 90 10 10 LEU HD2 H 0.844 0.004 0 91 10 10 LEU C C 180.057 0.007 1 92 10 10 LEU CA C 57.489 0.054 1 93 10 10 LEU CB C 45.615 0.083 1 94 10 10 LEU CG C 30.749 0.000 1 95 10 10 LEU CD1 C 27.812 0.000 0 96 10 10 LEU CD2 C 27.812 0.000 0 97 10 10 LEU N N 125.604 0.026 1 98 11 11 GLU H H 8.194 0.013 1 99 11 11 GLU HA H 4.184 0.002 1 100 11 11 GLU HB2 H 2.129 0.004 2 101 11 11 GLU HB3 H 2.129 0.004 2 102 11 11 GLU HG2 H 2.192 0.004 2 103 11 11 GLU HG3 H 2.192 0.004 2 104 11 11 GLU C C 176.420 0.015 1 105 11 11 GLU CA C 61.585 0.010 1 106 11 11 GLU CB C 32.651 0.062 1 107 11 11 GLU CG C 39.563 0.018 1 108 11 11 GLU N N 123.542 0.071 1 109 12 12 SER H H 7.730 0.014 1 110 12 12 SER HA H 4.201 0.016 1 111 12 12 SER HB2 H 4.045 0.001 2 112 12 12 SER HB3 H 3.879 0.007 2 113 12 12 SER C C 175.925 0.031 1 114 12 12 SER CA C 61.041 0.060 1 115 12 12 SER CB C 66.198 0.027 1 116 12 12 SER N N 110.582 0.094 1 117 13 13 GLY H H 8.365 0.013 1 118 13 13 GLY HA2 H 4.405 0.013 2 119 13 13 GLY HA3 H 3.660 0.013 2 120 13 13 GLY C C 173.577 0.000 1 121 13 13 GLY CA C 47.351 0.094 1 122 13 13 GLY N N 110.621 0.073 1 123 14 14 VAL H H 6.969 0.014 1 124 14 14 VAL HA H 4.115 0.016 1 125 14 14 VAL HB H 1.904 0.015 1 126 14 14 VAL HG1 H 0.901 0.002 0 127 14 14 VAL HG2 H 0.744 0.002 0 128 14 14 VAL C C 174.652 0.010 1 129 14 14 VAL CA C 64.206 0.076 1 130 14 14 VAL CB C 36.380 0.035 1 131 14 14 VAL CG1 C 23.702 0.000 2 132 14 14 VAL CG2 C 23.702 0.000 2 133 14 14 VAL N N 118.806 0.097 1 134 15 15 ARG H H 8.501 0.021 1 135 15 15 ARG HA H 5.225 0.010 1 136 15 15 ARG HB2 H 1.801 0.006 2 137 15 15 ARG HB3 H 1.801 0.006 2 138 15 15 ARG HG2 H 1.560 0.003 2 139 15 15 ARG HG3 H 1.560 0.003 2 140 15 15 ARG HD2 H 3.197 0.003 2 141 15 15 ARG HD3 H 3.197 0.003 2 142 15 15 ARG C C 176.287 0.006 1 143 15 15 ARG CA C 57.830 0.031 1 144 15 15 ARG CB C 33.816 0.017 1 145 15 15 ARG CG C 30.231 0.001 1 146 15 15 ARG CD C 46.009 0.014 1 147 15 15 ARG N N 125.028 0.100 1 148 16 16 LYS H H 8.665 0.021 1 149 16 16 LYS HA H 4.982 0.011 1 150 16 16 LYS HB2 H 1.689 0.007 2 151 16 16 LYS HB3 H 1.442 0.015 2 152 16 16 LYS HG2 H 1.436 0.014 2 153 16 16 LYS HG3 H 1.436 0.014 2 154 16 16 LYS HD2 H 1.644 0.009 2 155 16 16 LYS HD3 H 1.644 0.009 2 156 16 16 LYS HE2 H 2.931 0.011 2 157 16 16 LYS HE3 H 2.877 0.004 2 158 16 16 LYS C C 173.130 0.000 1 159 16 16 LYS CA C 55.371 0.006 1 160 16 16 LYS CB C 39.919 0.020 1 161 16 16 LYS CG C 27.628 0.000 1 162 16 16 LYS CD C 32.832 0.000 1 163 16 16 LYS CE C 43.511 0.000 1 164 16 16 LYS N N 125.131 0.083 1 165 17 17 PRO HA H 5.006 0.019 1 166 17 17 PRO HB2 H 1.719 0.003 2 167 17 17 PRO HB3 H 1.719 0.003 2 168 17 17 PRO HG2 H 1.921 0.003 2 169 17 17 PRO HG3 H 1.921 0.003 2 170 17 17 PRO HD2 H 3.394 0.010 2 171 17 17 PRO HD3 H 3.394 0.010 2 172 17 17 PRO C C 178.311 0.000 1 173 17 17 PRO CA C 65.029 0.245 1 174 17 17 PRO CB C 34.352 0.000 1 175 17 17 PRO CG C 30.581 0.000 1 176 17 17 PRO CD C 53.657 0.041 1 177 18 18 LEU H H 9.426 0.017 1 178 18 18 LEU HA H 3.962 0.006 1 179 18 18 LEU HB2 H 1.794 0.003 2 180 18 18 LEU HB3 H 1.794 0.003 2 181 18 18 LEU HG H 1.613 0.003 1 182 18 18 LEU HD1 H 0.680 0.002 0 183 18 18 LEU HD2 H 0.650 0.002 0 184 18 18 LEU C C 180.488 0.016 1 185 18 18 LEU CA C 60.732 0.076 1 186 18 18 LEU CB C 43.825 0.020 1 187 18 18 LEU CG C 31.973 0.000 1 188 18 18 LEU CD1 C 29.429 0.000 2 189 18 18 LEU CD2 C 27.892 0.000 2 190 18 18 LEU N N 126.160 0.070 1 191 19 19 GLY H H 9.256 0.018 1 192 19 19 GLY HA2 H 4.119 0.004 2 193 19 19 GLY HA3 H 3.691 0.001 2 194 19 19 GLY C C 173.073 0.000 1 195 19 19 GLY CA C 48.846 0.026 1 196 19 19 GLY N N 103.556 0.083 1 197 20 20 GLU H H 7.964 0.012 1 198 20 20 GLU HA H 4.532 0.009 1 199 20 20 GLU HB2 H 1.768 0.002 2 200 20 20 GLU HB3 H 1.768 0.002 2 201 20 20 GLU HG2 H 2.225 0.003 2 202 20 20 GLU HG3 H 2.142 0.001 2 203 20 20 GLU C C 176.286 0.027 1 204 20 20 GLU CA C 57.613 0.059 1 205 20 20 GLU CB C 34.237 0.043 1 206 20 20 GLU CG C 38.713 0.012 1 207 20 20 GLU N N 116.605 0.020 1 208 21 21 LEU H H 7.189 0.009 1 209 21 21 LEU HA H 4.177 0.010 1 210 21 21 LEU HB2 H 1.941 0.007 2 211 21 21 LEU HB3 H 1.732 0.003 2 212 21 21 LEU HG H 2.068 0.002 1 213 21 21 LEU HD1 H 0.969 0.002 0 214 21 21 LEU HD2 H 0.893 0.001 0 215 21 21 LEU C C 175.579 0.008 1 216 21 21 LEU CA C 58.303 0.014 1 217 21 21 LEU CB C 47.128 0.026 1 218 21 21 LEU CG C 29.023 0.000 1 219 21 21 LEU CD1 C 28.503 0.000 2 220 21 21 LEU CD2 C 27.283 0.004 2 221 21 21 LEU N N 120.808 0.031 1 222 22 22 SER H H 9.044 0.013 1 223 22 22 SER HA H 4.990 0.012 1 224 22 22 SER HB2 H 3.866 0.002 2 225 22 22 SER HB3 H 3.672 0.099 2 226 22 22 SER C C 174.216 0.003 1 227 22 22 SER CA C 59.512 0.045 1 228 22 22 SER CB C 68.088 0.060 1 229 22 22 SER N N 119.042 0.094 1 230 23 23 ILE H H 8.709 0.024 1 231 23 23 ILE HA H 3.513 0.002 1 232 23 23 ILE HB H 1.860 0.002 1 233 23 23 ILE HG12 H 1.699 0.003 2 234 23 23 ILE HG13 H 1.169 0.002 2 235 23 23 ILE HG2 H 0.940 0.004 0 236 23 23 ILE HD1 H 0.836 0.002 0 237 23 23 ILE C C 177.939 0.007 1 238 23 23 ILE CA C 65.726 0.075 1 239 23 23 ILE CB C 39.117 0.015 1 240 23 23 ILE CG1 C 30.989 0.026 1 241 23 23 ILE CG2 C 19.899 0.012 1 242 23 23 ILE CD1 C 14.635 0.043 1 243 23 23 ILE N N 123.843 0.035 1 244 24 24 GLY H H 9.312 0.014 1 245 24 24 GLY HA2 H 4.576 0.008 2 246 24 24 GLY HA3 H 3.822 0.005 2 247 24 24 GLY C C 174.934 0.000 1 248 24 24 GLY CA C 47.194 0.062 1 249 24 24 GLY N N 118.035 0.084 1 250 25 25 ASP H H 8.026 0.014 1 251 25 25 ASP HA H 4.613 0.016 1 252 25 25 ASP HB2 H 2.855 0.002 2 253 25 25 ASP HB3 H 2.285 0.004 2 254 25 25 ASP C C 175.532 0.045 1 255 25 25 ASP CA C 58.500 0.095 1 256 25 25 ASP CB C 43.519 0.034 1 257 25 25 ASP N N 122.300 0.049 1 258 26 26 ARG H H 8.894 0.025 1 259 26 26 ARG HA H 5.397 0.004 1 260 26 26 ARG HB2 H 1.800 0.006 2 261 26 26 ARG HB3 H 1.448 0.004 2 262 26 26 ARG HG2 H 1.447 0.003 2 263 26 26 ARG HG3 H 1.447 0.003 2 264 26 26 ARG HD2 H 3.383 0.007 2 265 26 26 ARG HD3 H 3.182 0.003 2 266 26 26 ARG C C 175.673 0.001 1 267 26 26 ARG CA C 58.209 0.083 1 268 26 26 ARG CB C 33.838 0.025 1 269 26 26 ARG CG C 29.964 0.011 1 270 26 26 ARG CD C 45.552 0.000 1 271 26 26 ARG N N 122.775 0.077 1 272 27 27 VAL H H 8.715 0.012 1 273 27 27 VAL HA H 5.620 0.012 1 274 27 27 VAL HB H 2.426 0.002 1 275 27 27 VAL HG1 H 0.788 0.004 0 276 27 27 VAL HG2 H 0.788 0.004 0 277 27 27 VAL C C 177.082 0.036 1 278 27 27 VAL CA C 60.375 0.048 1 279 27 27 VAL CB C 37.275 0.037 1 280 27 27 VAL CG1 C 21.218 0.046 2 281 27 27 VAL CG2 C 25.566 0.049 2 282 27 27 VAL N N 114.097 0.083 1 283 28 28 LEU H H 9.176 0.018 1 284 28 28 LEU HA H 3.736 0.003 1 285 28 28 LEU HB2 H 1.737 0.002 2 286 28 28 LEU HB3 H 1.737 0.002 2 287 28 28 LEU HG H 1.702 0.004 1 288 28 28 LEU HD1 H 0.960 0.003 0 289 28 28 LEU HD2 H 0.960 0.003 0 290 28 28 LEU C C 175.997 0.045 1 291 28 28 LEU CA C 59.316 0.184 1 292 28 28 LEU CB C 44.518 0.259 1 293 28 28 LEU CG C 29.398 0.028 1 294 28 28 LEU CD1 C 26.414 0.000 0 295 28 28 LEU CD2 C 26.414 0.000 0 296 28 28 LEU N N 125.247 0.047 1 297 29 29 SER H H 9.380 0.016 1 298 29 29 SER HA H 4.241 0.003 1 299 29 29 SER HB2 H 3.722 0.004 2 300 29 29 SER HB3 H 3.353 0.002 2 301 29 29 SER C C 169.713 0.005 1 302 29 29 SER CA C 61.043 0.016 1 303 29 29 SER CB C 67.751 0.024 1 304 29 29 SER N N 124.937 0.123 1 305 30 30 MET H H 8.031 0.015 1 306 30 30 MET HA H 4.701 0.004 1 307 30 30 MET HB2 H 1.816 0.009 2 308 30 30 MET HB3 H 1.237 0.008 2 309 30 30 MET HG2 H 1.807 0.009 2 310 30 30 MET HG3 H 1.234 0.006 2 311 30 30 MET HE H 2.808 0.004 0 312 30 30 MET C C 176.330 0.008 1 313 30 30 MET CA C 56.439 0.063 1 314 30 30 MET CB C 39.093 0.093 1 315 30 30 MET CG C 32.702 0.034 1 316 30 30 MET CE C 21.293 0.002 1 317 30 30 MET N N 118.825 0.047 1 318 31 31 THR H H 9.322 0.016 1 319 31 31 THR HA H 4.689 0.020 1 320 31 31 THR HB H 4.714 0.001 1 321 31 31 THR HG2 H 1.217 0.004 0 322 31 31 THR C C 176.435 0.022 1 323 31 31 THR CA C 63.936 0.046 1 324 31 31 THR CB C 74.344 0.060 1 325 31 31 THR CG2 C 25.029 0.064 1 326 31 31 THR N N 118.828 0.093 1 327 32 32 ALA H H 9.000 0.018 1 328 32 32 ALA HA H 4.229 0.011 1 329 32 32 ALA HB H 1.529 0.001 0 330 32 32 ALA C C 178.018 0.019 1 331 32 32 ALA CA C 57.168 0.068 1 332 32 32 ALA CB C 21.044 0.017 1 333 32 32 ALA N N 122.108 0.050 1 334 33 33 ASN H H 7.729 0.013 1 335 33 33 ASN HA H 4.933 0.014 1 336 33 33 ASN HB2 H 2.919 0.017 2 337 33 33 ASN HB3 H 2.876 0.007 2 338 33 33 ASN C C 176.130 0.030 1 339 33 33 ASN CA C 54.607 0.094 1 340 33 33 ASN CB C 40.940 0.057 1 341 33 33 ASN N N 110.890 0.039 1 342 34 34 GLY H H 8.202 0.012 1 343 34 34 GLY HA2 H 3.918 0.026 2 344 34 34 GLY HA3 H 3.740 0.007 2 345 34 34 GLY C C 173.599 0.004 1 346 34 34 GLY CA C 48.487 0.061 1 347 34 34 GLY N N 108.315 0.066 1 348 35 35 GLN H H 7.513 0.015 1 349 35 35 GLN HA H 4.371 0.013 1 350 35 35 GLN HB2 H 2.080 0.002 2 351 35 35 GLN HB3 H 1.972 0.003 2 352 35 35 GLN HG2 H 2.240 0.002 2 353 35 35 GLN HG3 H 2.240 0.002 2 354 35 35 GLN C C 175.014 0.003 1 355 35 35 GLN CA C 57.198 0.091 1 356 35 35 GLN CB C 32.115 0.020 1 357 35 35 GLN CG C 36.450 0.004 1 358 35 35 GLN N N 117.651 0.074 1 359 36 36 ALA H H 8.632 0.015 1 360 36 36 ALA HA H 4.757 0.093 1 361 36 36 ALA HB H 1.289 0.001 0 362 36 36 ALA C C 176.984 0.006 1 363 36 36 ALA CA C 54.721 0.051 1 364 36 36 ALA CB C 21.833 0.029 1 365 36 36 ALA N N 126.338 0.032 1 366 37 37 VAL H H 7.939 0.012 1 367 37 37 VAL HA H 4.410 0.015 1 368 37 37 VAL HB H 2.020 0.015 1 369 37 37 VAL HG1 H 0.705 0.027 0 370 37 37 VAL HG2 H 0.639 0.026 0 371 37 37 VAL C C 173.064 0.004 1 372 37 37 VAL CA C 62.122 0.021 1 373 37 37 VAL CB C 38.400 0.031 1 374 37 37 VAL CG1 C 21.886 0.052 2 375 37 37 VAL CG2 C 23.447 0.103 2 376 37 37 VAL N N 119.630 0.069 1 377 38 38 TYR H H 8.787 0.020 1 378 38 38 TYR HA H 4.987 0.020 1 379 38 38 TYR HB2 H 2.796 0.002 2 380 38 38 TYR HB3 H 2.796 0.002 2 381 38 38 TYR C C 175.603 0.009 1 382 38 38 TYR CA C 61.499 0.058 1 383 38 38 TYR CB C 42.359 0.053 1 384 38 38 TYR N N 122.880 0.053 1 385 39 39 SER H H 9.252 0.012 1 386 39 39 SER HA H 4.740 0.006 1 387 39 39 SER HB2 H 3.808 0.003 2 388 39 39 SER HB3 H 3.670 0.002 2 389 39 39 SER C C 173.248 0.009 1 390 39 39 SER CA C 60.009 0.020 1 391 39 39 SER CB C 68.351 0.035 1 392 39 39 SER N N 116.240 0.067 1 393 40 40 GLU H H 8.866 0.016 1 394 40 40 GLU HA H 4.602 0.077 1 395 40 40 GLU HB2 H 1.841 0.001 2 396 40 40 GLU HB3 H 1.841 0.001 2 397 40 40 GLU HG2 H 2.136 0.003 2 398 40 40 GLU HG3 H 2.136 0.003 2 399 40 40 GLU C C 176.577 0.018 1 400 40 40 GLU CA C 59.364 0.011 1 401 40 40 GLU CB C 34.113 0.043 1 402 40 40 GLU CG C 38.872 0.038 1 403 40 40 GLU N N 127.038 0.077 1 404 41 41 VAL H H 8.971 0.014 1 405 41 41 VAL HA H 4.035 0.001 1 406 41 41 VAL HB H 2.271 0.002 1 407 41 41 VAL HG1 H 0.942 0.003 0 408 41 41 VAL HG2 H 0.391 0.002 0 409 41 41 VAL C C 176.801 0.003 1 410 41 41 VAL CA C 65.863 0.026 1 411 41 41 VAL CB C 34.111 0.054 1 412 41 41 VAL CG1 C 25.957 0.000 2 413 41 41 VAL CG2 C 24.137 0.000 2 414 41 41 VAL N N 123.238 0.056 1 415 42 42 ILE H H 8.905 0.013 1 416 42 42 ILE HA H 4.538 0.006 1 417 42 42 ILE HB H 1.959 0.005 1 418 42 42 ILE HG12 H 1.213 0.010 0 419 42 42 ILE HG13 H 1.213 0.010 0 420 42 42 ILE HG2 H 0.884 0.003 0 421 42 42 ILE HD1 H 0.809 0.004 0 422 42 42 ILE C C 174.713 0.021 1 423 42 42 ILE CA C 64.272 0.053 1 424 42 42 ILE CB C 42.617 0.044 1 425 42 42 ILE CG1 C 24.622 0.000 1 426 42 42 ILE CG2 C 20.989 0.000 1 427 42 42 ILE CD1 C 16.972 0.000 1 428 42 42 ILE N N 123.182 0.090 1 429 43 43 LEU H H 7.530 0.012 1 430 43 43 LEU HA H 4.293 0.009 1 431 43 43 LEU HB2 H 1.758 0.003 2 432 43 43 LEU HB3 H 1.678 0.004 2 433 43 43 LEU HG H 1.588 0.001 1 434 43 43 LEU HD1 H 0.929 0.002 0 435 43 43 LEU HD2 H 0.827 0.003 0 436 43 43 LEU C C 174.307 0.012 1 437 43 43 LEU CA C 57.733 0.010 1 438 43 43 LEU CB C 48.220 0.006 1 439 43 43 LEU CG C 29.862 0.000 1 440 43 43 LEU CD1 C 26.842 0.001 2 441 43 43 LEU CD2 C 29.969 0.009 2 442 43 43 LEU N N 118.376 0.067 1 443 44 44 PHE H H 8.992 0.010 1 444 44 44 PHE HA H 4.920 0.001 1 445 44 44 PHE HB2 H 2.971 0.000 2 446 44 44 PHE HB3 H 2.881 0.000 2 447 44 44 PHE C C 175.807 0.000 1 448 44 44 PHE CA C 60.759 0.000 1 449 44 44 PHE CB C 41.994 0.095 1 450 44 44 PHE N N 119.309 0.087 1 451 45 45 MET H H 8.768 0.013 1 452 45 45 MET HA H 4.677 0.000 1 453 45 45 MET HB2 H 2.131 0.003 2 454 45 45 MET HB3 H 2.131 0.003 2 455 45 45 MET HG2 H 2.283 0.004 2 456 45 45 MET HG3 H 2.283 0.004 2 457 45 45 MET HE H 2.865 0.009 0 458 45 45 MET C C 176.137 0.000 1 459 45 45 MET CA C 55.728 0.089 1 460 45 45 MET CB C 33.956 0.000 1 461 45 45 MET CG C 36.959 0.000 1 462 45 45 MET CE C 19.000 0.002 1 463 45 45 MET N N 125.235 0.068 1 464 46 46 ASP HA H 4.766 0.006 1 465 46 46 ASP HB2 H 2.587 0.003 2 466 46 46 ASP HB3 H 2.401 0.002 2 467 46 46 ASP CA C 56.702 0.004 1 468 46 46 ASP CB C 47.210 0.046 1 469 47 47 ARG HA H 4.926 0.006 1 470 47 47 ARG HB2 H 1.665 0.002 2 471 47 47 ARG HB3 H 1.665 0.002 2 472 47 47 ARG HG2 H 1.446 0.003 2 473 47 47 ARG HG3 H 1.446 0.003 2 474 47 47 ARG HD2 H 3.042 0.002 2 475 47 47 ARG HD3 H 2.999 0.007 2 476 47 47 ARG CA C 55.351 0.026 1 477 47 47 ARG CB C 32.197 0.000 1 478 47 47 ARG CG C 27.609 0.000 1 479 47 47 ARG CD C 45.269 0.000 1 480 48 48 ASN HA H 3.991 0.002 1 481 48 48 ASN HB2 H 3.297 0.003 2 482 48 48 ASN HB3 H 3.134 0.003 2 483 48 48 ASN CA C 61.430 0.020 1 484 48 48 ASN CB C 41.122 0.000 1 485 49 49 LEU HA H 4.103 0.030 1 486 49 49 LEU HB2 H 1.809 0.001 2 487 49 49 LEU HB3 H 1.809 0.001 2 488 49 49 LEU HG H 1.718 0.001 1 489 49 49 LEU HD1 H 0.932 0.006 0 490 49 49 LEU HD2 H 0.760 0.003 0 491 49 49 LEU C C 176.154 0.000 1 492 49 49 LEU CA C 59.351 0.027 1 493 49 49 LEU CB C 42.760 0.018 1 494 49 49 LEU CG C 23.840 0.000 1 495 49 49 LEU CD1 C 27.613 0.001 2 496 49 49 LEU CD2 C 23.450 0.002 2 497 50 50 GLU H H 8.076 0.014 1 498 50 50 GLU HA H 4.406 0.016 1 499 50 50 GLU HB2 H 1.920 0.003 2 500 50 50 GLU HB3 H 1.920 0.003 2 501 50 50 GLU HG2 H 2.196 0.006 2 502 50 50 GLU HG3 H 2.196 0.006 2 503 50 50 GLU C C 175.960 0.017 1 504 50 50 GLU CA C 58.307 0.008 1 505 50 50 GLU CB C 33.493 0.085 1 506 50 50 GLU CG C 38.472 0.000 1 507 50 50 GLU N N 114.724 0.044 1 508 51 51 GLN H H 6.744 0.011 1 509 51 51 GLN HA H 4.166 0.002 1 510 51 51 GLN HB2 H 2.038 0.002 2 511 51 51 GLN HB3 H 2.038 0.002 2 512 51 51 GLN HG2 H 2.249 0.002 2 513 51 51 GLN HG3 H 2.249 0.002 2 514 51 51 GLN C C 175.665 0.017 1 515 51 51 GLN CA C 58.607 0.085 1 516 51 51 GLN CB C 33.227 0.035 1 517 51 51 GLN CG C 36.041 0.002 1 518 51 51 GLN N N 120.203 0.059 1 519 52 52 MET H H 8.897 0.021 1 520 52 52 MET HA H 4.968 0.021 1 521 52 52 MET HB2 H 2.058 0.009 2 522 52 52 MET HB3 H 1.790 0.003 2 523 52 52 MET HG2 H 2.618 0.009 2 524 52 52 MET HG3 H 2.618 0.009 2 525 52 52 MET HE H 1.953 0.010 0 526 52 52 MET C C 176.703 0.010 1 527 52 52 MET CA C 57.133 0.008 1 528 52 52 MET CB C 33.284 0.064 1 529 52 52 MET CG C 34.195 0.087 1 530 52 52 MET CE C 18.023 0.006 1 531 52 52 MET N N 128.185 0.043 1 532 53 53 GLN H H 8.858 0.024 1 533 53 53 GLN HA H 4.482 0.009 1 534 53 53 GLN HB2 H 1.631 0.004 2 535 53 53 GLN HB3 H 1.585 0.004 2 536 53 53 GLN HG2 H 1.752 0.004 2 537 53 53 GLN HG3 H 1.752 0.004 2 538 53 53 GLN C C 172.331 0.004 1 539 53 53 GLN CA C 56.782 0.034 1 540 53 53 GLN CB C 35.507 0.085 1 541 53 53 GLN CG C 34.110 0.000 1 542 53 53 GLN N N 125.157 0.078 1 543 54 54 ASN H H 8.117 0.015 1 544 54 54 ASN HA H 5.269 0.016 1 545 54 54 ASN HB2 H 2.740 0.001 2 546 54 54 ASN HB3 H 2.603 0.008 2 547 54 54 ASN C C 174.350 0.013 1 548 54 54 ASN CA C 55.555 0.081 1 549 54 54 ASN CB C 41.983 0.095 1 550 54 54 ASN N N 121.509 0.064 1 551 55 55 PHE H H 9.487 0.016 1 552 55 55 PHE HA H 4.631 0.043 1 553 55 55 PHE HB2 H 3.235 0.003 2 554 55 55 PHE HB3 H 3.155 0.006 2 555 55 55 PHE C C 176.315 0.009 1 556 55 55 PHE CA C 60.179 0.029 1 557 55 55 PHE CB C 46.009 0.038 1 558 55 55 PHE N N 119.339 0.069 1 559 56 56 VAL H H 9.729 0.014 1 560 56 56 VAL HA H 4.535 0.019 1 561 56 56 VAL HB H 2.029 0.002 1 562 56 56 VAL HG1 H 0.994 0.003 0 563 56 56 VAL HG2 H 0.948 0.002 0 564 56 56 VAL C C 174.391 0.014 1 565 56 56 VAL CA C 64.463 0.072 1 566 56 56 VAL CB C 36.081 0.035 1 567 56 56 VAL CG1 C 24.122 0.000 2 568 56 56 VAL CG2 C 24.122 0.000 2 569 56 56 VAL N N 122.233 0.098 1 570 57 57 GLN H H 8.456 0.012 1 571 57 57 GLN HA H 5.437 0.014 1 572 57 57 GLN HB2 H 1.654 0.003 2 573 57 57 GLN HB3 H 1.654 0.003 2 574 57 57 GLN HG2 H 2.017 0.001 2 575 57 57 GLN HG3 H 1.911 0.003 2 576 57 57 GLN C C 174.494 0.011 1 577 57 57 GLN CA C 56.877 0.058 1 578 57 57 GLN CB C 35.652 0.053 1 579 57 57 GLN CG C 37.982 0.001 1 580 57 57 GLN N N 123.815 0.073 1 581 58 58 LEU H H 9.423 0.015 1 582 58 58 LEU HA H 5.107 0.009 1 583 58 58 LEU HB2 H 2.055 0.006 2 584 58 58 LEU HB3 H 1.298 0.003 2 585 58 58 LEU HG H 1.895 0.009 1 586 58 58 LEU HD1 H 0.993 0.006 0 587 58 58 LEU HD2 H 0.988 0.004 0 588 58 58 LEU C C 174.597 0.011 1 589 58 58 LEU CA C 55.981 0.039 1 590 58 58 LEU CB C 46.427 0.047 1 591 58 58 LEU CG C 29.383 0.001 1 592 58 58 LEU CD1 C 29.088 0.009 2 593 58 58 LEU CD2 C 27.661 0.045 2 594 58 58 LEU N N 125.566 0.041 1 595 59 59 HIS H H 8.764 0.012 1 596 59 59 HIS HA H 5.433 0.013 1 597 59 59 HIS HB2 H 3.162 0.002 2 598 59 59 HIS HB3 H 3.110 0.002 2 599 59 59 HIS C C 177.396 0.007 1 600 59 59 HIS CA C 57.464 0.079 1 601 59 59 HIS CB C 35.289 0.080 1 602 59 59 HIS N N 121.141 0.062 1 603 60 60 THR H H 9.231 0.012 1 604 60 60 THR HA H 5.670 0.022 1 605 60 60 THR HB H 4.553 0.006 1 606 60 60 THR HG2 H 1.754 0.011 0 607 60 60 THR C C 177.670 0.025 1 608 60 60 THR CA C 63.003 0.051 1 609 60 60 THR CB C 74.339 0.079 1 610 60 60 THR CG2 C 24.752 0.000 0 611 60 60 THR N N 113.693 0.044 1 612 61 61 ASP H H 9.257 0.013 1 613 61 61 ASP HA H 4.301 0.002 1 614 61 61 ASP HB2 H 2.897 0.006 2 615 61 61 ASP HB3 H 2.693 0.007 2 616 61 61 ASP C C 177.352 0.021 1 617 61 61 ASP CA C 59.235 0.078 1 618 61 61 ASP CB C 42.913 0.049 1 619 61 61 ASP N N 122.930 0.095 1 620 62 62 GLY H H 7.955 0.024 1 621 62 62 GLY HA2 H 4.265 0.007 2 622 62 62 GLY HA3 H 3.775 0.029 2 623 62 62 GLY C C 175.483 0.000 1 624 62 62 GLY CA C 47.641 0.108 1 625 62 62 GLY N N 107.566 0.039 1 626 63 63 GLY H H 8.017 0.014 1 627 63 63 GLY HA2 H 4.313 0.026 2 628 63 63 GLY HA3 H 3.749 0.019 2 629 63 63 GLY C C 174.239 0.077 1 630 63 63 GLY CA C 47.661 0.100 1 631 63 63 GLY N N 108.069 0.055 1 632 64 64 ALA H H 7.600 0.017 1 633 64 64 ALA HA H 4.578 0.016 1 634 64 64 ALA HB H 1.335 0.015 0 635 64 64 ALA C C 176.937 0.002 1 636 64 64 ALA CA C 54.502 0.082 1 637 64 64 ALA CB C 21.889 0.079 1 638 64 64 ALA N N 124.216 0.076 1 639 65 65 VAL H H 8.267 0.019 1 640 65 65 VAL HA H 4.984 0.006 1 641 65 65 VAL HB H 1.740 0.003 1 642 65 65 VAL HG1 H 0.532 0.027 0 643 65 65 VAL HG2 H 0.299 0.001 0 644 65 65 VAL C C 174.663 0.026 1 645 65 65 VAL CA C 63.125 0.048 1 646 65 65 VAL CB C 37.069 0.021 1 647 65 65 VAL CG1 C 23.565 0.020 2 648 65 65 VAL CG2 C 22.577 0.025 2 649 65 65 VAL N N 120.346 0.032 1 650 66 66 LEU H H 8.756 0.015 1 651 66 66 LEU C C 174.479 0.057 1 652 66 66 LEU N N 128.355 0.047 1 653 67 67 THR H H 8.949 0.021 1 654 67 67 THR HA H 5.352 0.006 1 655 67 67 THR HB H 3.809 0.004 1 656 67 67 THR HG2 H 0.713 0.003 0 657 67 67 THR C C 174.293 0.026 1 658 67 67 THR CA C 65.055 0.045 1 659 67 67 THR CB C 71.093 0.017 1 660 67 67 THR CG2 C 25.417 0.070 1 661 67 67 THR N N 126.586 0.040 1 662 68 68 VAL H H 9.007 0.020 1 663 68 68 VAL HA H 5.537 0.013 1 664 68 68 VAL HB H 1.965 0.006 1 665 68 68 VAL HG1 H 0.657 0.005 0 666 68 68 VAL HG2 H 0.459 0.003 0 667 68 68 VAL C C 175.223 0.012 1 668 68 68 VAL CA C 60.933 0.083 1 669 68 68 VAL CB C 39.294 0.068 1 670 68 68 VAL CG1 C 22.182 0.069 2 671 68 68 VAL CG2 C 26.322 0.039 2 672 68 68 VAL N N 119.242 0.078 1 673 69 69 THR H H 8.445 0.016 1 674 69 69 THR HA H 4.365 0.002 1 675 69 69 THR HB H 4.255 0.003 1 676 69 69 THR HG2 H 1.239 0.001 1 677 69 69 THR C C 173.158 0.000 1 678 69 69 THR CA C 64.206 0.075 1 679 69 69 THR CB C 72.037 0.022 1 680 69 69 THR CG2 C 23.798 0.000 1 681 69 69 THR N N 114.039 0.019 1 682 70 70 PRO HA H 4.149 0.004 1 683 70 70 PRO HB2 H 2.014 0.004 2 684 70 70 PRO HB3 H 2.014 0.004 2 685 70 70 PRO HG2 H 1.937 0.067 2 686 70 70 PRO HG3 H 1.937 0.067 2 687 70 70 PRO HD2 H 3.790 0.032 2 688 70 70 PRO HD3 H 3.790 0.032 2 689 70 70 PRO C C 175.015 0.000 1 690 70 70 PRO CA C 68.712 0.093 1 691 70 70 PRO CB C 34.891 0.071 1 692 70 70 PRO CG C 29.967 0.030 1 693 70 70 PRO CD C 53.482 0.000 1 694 71 71 ALA H H 7.229 0.013 1 695 71 71 ALA HA H 4.468 0.012 1 696 71 71 ALA HB H 1.285 0.002 1 697 71 71 ALA C C 175.569 0.002 1 698 71 71 ALA CA C 53.511 0.027 1 699 71 71 ALA CB C 21.470 0.026 1 700 71 71 ALA N N 113.779 0.065 1 701 72 72 HIS H H 8.023 0.014 1 702 72 72 HIS HA H 4.570 0.002 1 703 72 72 HIS HB2 H 3.024 0.002 2 704 72 72 HIS HB3 H 2.983 0.006 2 705 72 72 HIS C C 175.921 0.000 1 706 72 72 HIS CA C 59.095 0.034 1 707 72 72 HIS CB C 34.406 0.104 1 708 72 72 HIS N N 120.179 0.081 1 709 73 73 LEU C C 176.053 0.000 1 710 74 74 VAL H H 9.586 0.016 1 711 74 74 VAL HA H 4.378 0.003 1 712 74 74 VAL HB H 2.040 0.002 1 713 74 74 VAL HG1 H 1.140 0.003 0 714 74 74 VAL HG2 H 1.055 0.002 0 715 74 74 VAL C C 174.378 0.000 1 716 74 74 VAL CA C 64.891 0.052 1 717 74 74 VAL CB C 38.138 0.064 1 718 74 74 VAL CG1 C 24.911 0.000 2 719 74 74 VAL CG2 C 24.911 0.000 2 720 74 74 VAL N N 125.444 0.028 1 721 75 75 SER H H 6.971 0.012 1 722 75 75 SER HA H 4.709 0.002 1 723 75 75 SER HB2 H 4.435 0.005 2 724 75 75 SER HB3 H 4.435 0.005 2 725 75 75 SER C C 174.557 0.048 1 726 75 75 SER CA C 59.439 0.007 1 727 75 75 SER CB C 65.844 0.000 1 728 75 75 SER N N 117.255 0.024 1 729 76 76 VAL H H 8.940 0.014 1 730 76 76 VAL HA H 4.985 0.007 1 731 76 76 VAL HB H 1.829 0.002 1 732 76 76 VAL HG1 H 0.895 0.003 0 733 76 76 VAL HG2 H 0.775 0.005 0 734 76 76 VAL C C 175.053 0.028 1 735 76 76 VAL CA C 62.633 0.058 1 736 76 76 VAL CB C 38.452 0.069 1 737 76 76 VAL CG1 C 24.007 0.012 2 738 76 76 VAL CG2 C 24.291 0.057 2 739 76 76 VAL N N 122.888 0.054 1 740 77 77 TRP H H 8.649 0.010 1 741 77 77 TRP HA H 4.930 0.007 1 742 77 77 TRP HB2 H 2.867 0.003 2 743 77 77 TRP HB3 H 2.662 0.002 2 744 77 77 TRP C C 174.412 0.027 1 745 77 77 TRP CA C 57.685 0.073 1 746 77 77 TRP CB C 34.494 0.071 1 747 77 77 TRP N N 126.347 0.027 1 748 78 78 GLN H H 7.930 0.024 1 749 78 78 GLN HA H 4.727 0.003 1 750 78 78 GLN HB2 H 1.904 0.003 2 751 78 78 GLN HB3 H 1.843 0.001 2 752 78 78 GLN HG2 H 2.143 0.003 2 753 78 78 GLN HG3 H 2.143 0.003 2 754 78 78 GLN CA C 54.183 0.009 1 755 78 78 GLN CB C 31.213 0.001 1 756 78 78 GLN CG C 36.262 0.008 1 757 78 78 GLN N N 127.207 0.092 1 758 79 79 PRO HA H 4.122 0.004 1 759 79 79 PRO HB2 H 2.408 0.002 2 760 79 79 PRO HB3 H 2.408 0.002 2 761 79 79 PRO HG2 H 2.091 0.003 2 762 79 79 PRO HG3 H 2.091 0.003 2 763 79 79 PRO HD2 H 3.742 0.003 2 764 79 79 PRO HD3 H 3.742 0.003 2 765 79 79 PRO C C 178.772 0.000 1 766 79 79 PRO CA C 67.186 0.094 1 767 79 79 PRO CB C 34.826 0.068 1 768 79 79 PRO CG C 29.712 0.000 1 769 79 79 PRO CD C 53.273 0.062 1 770 80 80 GLU H H 9.154 0.015 1 771 80 80 GLU HA H 4.083 0.015 1 772 80 80 GLU HB2 H 2.002 0.003 2 773 80 80 GLU HB3 H 1.807 0.002 2 774 80 80 GLU HG2 H 2.299 0.003 2 775 80 80 GLU HG3 H 2.299 0.003 2 776 80 80 GLU C C 177.212 0.006 1 777 80 80 GLU CA C 61.935 0.030 1 778 80 80 GLU CB C 31.021 0.007 1 779 80 80 GLU CG C 38.973 0.001 1 780 80 80 GLU N N 117.743 0.069 1 781 81 81 SER H H 7.015 0.012 1 782 81 81 SER HA H 4.421 0.002 1 783 81 81 SER HB2 H 3.649 0.001 2 784 81 81 SER HB3 H 3.649 0.001 2 785 81 81 SER C C 173.831 0.036 1 786 81 81 SER CA C 59.658 0.012 1 787 81 81 SER CB C 66.743 0.048 1 788 81 81 SER N N 110.419 0.060 1 789 82 82 GLN H H 7.767 0.011 1 790 82 82 GLN HA H 4.741 0.003 1 791 82 82 GLN HB2 H 2.261 0.002 2 792 82 82 GLN HB3 H 2.211 0.004 2 793 82 82 GLN HG2 H 2.878 0.003 2 794 82 82 GLN HG3 H 2.878 0.003 2 795 82 82 GLN HE21 H 7.843 0.000 0 796 82 82 GLN C C 173.681 0.023 1 797 82 82 GLN CA C 59.189 0.092 1 798 82 82 GLN CB C 28.367 0.063 1 799 82 82 GLN CG C 36.789 0.032 1 800 82 82 GLN N N 118.190 0.048 1 801 82 82 GLN NE2 N 113.020 0.007 0 802 83 83 LYS H H 6.545 0.011 1 803 83 83 LYS HA H 4.463 0.003 1 804 83 83 LYS HB2 H 1.548 0.005 2 805 83 83 LYS HB3 H 1.421 0.003 2 806 83 83 LYS HG2 H 1.182 0.006 2 807 83 83 LYS HG3 H 1.182 0.006 2 808 83 83 LYS HD2 H 1.549 0.004 2 809 83 83 LYS HD3 H 1.549 0.004 2 810 83 83 LYS HE2 H 2.904 0.004 2 811 83 83 LYS HE3 H 2.904 0.004 2 812 83 83 LYS C C 174.026 0.005 1 813 83 83 LYS CA C 56.829 0.033 1 814 83 83 LYS CB C 38.735 0.006 1 815 83 83 LYS CG C 26.691 0.053 1 816 83 83 LYS CD C 31.672 0.001 1 817 83 83 LYS CE C 44.466 0.018 1 818 83 83 LYS N N 115.837 0.031 1 819 84 84 LEU H H 8.437 0.022 1 820 84 84 LEU HA H 5.058 0.004 1 821 84 84 LEU HB2 H 1.559 0.017 2 822 84 84 LEU HB3 H 1.559 0.017 2 823 84 84 LEU HG H 1.616 0.004 1 824 84 84 LEU HD1 H 0.779 0.015 0 825 84 84 LEU HD2 H 0.745 0.006 0 826 84 84 LEU C C 176.578 0.007 1 827 84 84 LEU CA C 56.434 0.054 1 828 84 84 LEU CB C 46.694 0.065 1 829 84 84 LEU CG C 29.649 0.029 1 830 84 84 LEU CD1 C 27.917 0.027 2 831 84 84 LEU CD2 C 27.912 0.000 2 832 84 84 LEU N N 123.101 0.059 1 833 85 85 THR H H 8.741 0.014 1 834 85 85 THR HA H 4.572 0.004 1 835 85 85 THR HB H 3.951 0.004 1 836 85 85 THR HG2 H 0.956 0.003 0 837 85 85 THR C C 172.103 0.004 1 838 85 85 THR CA C 62.184 0.012 1 839 85 85 THR CB C 73.590 0.086 1 840 85 85 THR CG2 C 22.591 0.060 1 841 85 85 THR N N 117.588 0.047 1 842 86 86 PHE H H 8.580 0.015 1 843 86 86 PHE HA H 4.423 0.002 1 844 86 86 PHE HB2 H 3.169 0.004 2 845 86 86 PHE HB3 H 3.036 0.005 2 846 86 86 PHE C C 174.460 0.000 1 847 86 86 PHE CA C 60.448 0.045 1 848 86 86 PHE CB C 45.163 0.020 1 849 86 86 PHE N N 120.065 0.055 1 850 87 87 VAL HA H 4.121 0.016 1 851 87 87 VAL HB H 2.059 0.008 1 852 87 87 VAL HG1 H 0.909 0.005 0 853 87 87 VAL HG2 H 0.761 0.006 0 854 87 87 VAL CA C 64.760 0.035 1 855 87 87 VAL CB C 35.194 0.088 1 856 87 87 VAL CG1 C 23.692 0.000 2 857 87 87 VAL CG2 C 24.830 0.049 2 858 88 88 PHE H H 8.098 0.021 1 859 88 88 PHE HA H 4.704 0.002 1 860 88 88 PHE HB2 H 3.158 0.009 2 861 88 88 PHE HB3 H 3.106 0.004 2 862 88 88 PHE C C 178.193 0.000 1 863 88 88 PHE CA C 58.903 0.047 1 864 88 88 PHE CB C 45.938 0.040 1 865 88 88 PHE N N 128.002 0.135 1 866 89 89 ALA H H 9.015 0.019 1 867 89 89 ALA HA H 4.025 0.007 1 868 89 89 ALA HB H 1.625 0.000 1 869 89 89 ALA C C 179.080 0.009 1 870 89 89 ALA CA C 58.645 0.066 1 871 89 89 ALA CB C 21.980 0.062 1 872 89 89 ALA N N 125.056 0.024 1 873 90 90 ASP H H 8.770 0.013 1 874 90 90 ASP HA H 4.491 0.001 1 875 90 90 ASP HB2 H 2.767 0.001 2 876 90 90 ASP HB3 H 2.669 0.001 2 877 90 90 ASP C C 176.828 0.010 1 878 90 90 ASP CA C 57.605 0.059 1 879 90 90 ASP CB C 42.427 0.035 1 880 90 90 ASP N N 113.747 0.050 1 881 91 91 ARG H H 8.556 0.016 1 882 91 91 ARG HA H 4.570 0.008 1 883 91 91 ARG HB2 H 2.166 0.002 2 884 91 91 ARG HB3 H 2.166 0.002 2 885 91 91 ARG HG2 H 1.942 0.001 2 886 91 91 ARG HG3 H 1.942 0.001 2 887 91 91 ARG HD2 H 3.292 0.004 2 888 91 91 ARG HD3 H 3.292 0.004 2 889 91 91 ARG C C 177.225 0.004 1 890 91 91 ARG CA C 56.739 0.076 1 891 91 91 ARG CB C 33.173 0.027 1 892 91 91 ARG CG C 29.115 0.153 1 893 91 91 ARG CD C 45.532 0.001 1 894 91 91 ARG N N 117.873 0.064 1 895 92 92 ILE H H 7.415 0.009 1 896 92 92 ILE HA H 3.984 0.004 1 897 92 92 ILE HB H 1.985 0.020 1 898 92 92 ILE HG12 H 1.031 0.001 0 899 92 92 ILE HG13 H 1.031 0.001 0 900 92 92 ILE HG2 H 0.931 0.007 0 901 92 92 ILE HD1 H 0.713 0.001 0 902 92 92 ILE C C 174.743 0.010 1 903 92 92 ILE CA C 64.887 0.026 1 904 92 92 ILE CB C 39.346 0.028 1 905 92 92 ILE CG1 C 23.620 0.000 1 906 92 92 ILE CG2 C 20.528 0.082 1 907 92 92 ILE CD1 C 15.323 0.074 1 908 92 92 ILE N N 122.818 0.031 1 909 93 93 GLU H H 8.162 0.013 1 910 93 93 GLU HA H 4.672 0.008 1 911 93 93 GLU HB2 H 1.836 0.008 2 912 93 93 GLU HB3 H 1.836 0.008 2 913 93 93 GLU HG2 H 2.221 0.005 2 914 93 93 GLU HG3 H 2.221 0.005 2 915 93 93 GLU C C 176.070 0.010 1 916 93 93 GLU CA C 56.366 0.060 1 917 93 93 GLU CB C 36.380 0.062 1 918 93 93 GLU CG C 38.747 0.012 1 919 93 93 GLU N N 126.230 0.082 1 920 94 94 GLU H H 8.841 0.015 1 921 94 94 GLU HA H 3.749 0.009 1 922 94 94 GLU HB2 H 2.019 0.003 2 923 94 94 GLU HB3 H 1.960 0.004 2 924 94 94 GLU HG2 H 2.315 0.004 2 925 94 94 GLU HG3 H 2.145 0.007 2 926 94 94 GLU C C 177.019 0.007 1 927 94 94 GLU CA C 61.294 0.100 1 928 94 94 GLU CB C 32.436 0.157 1 929 94 94 GLU CG C 39.443 0.066 1 930 94 94 GLU N N 119.663 0.027 1 931 95 95 LYS H H 8.968 0.018 1 932 95 95 LYS HA H 3.736 0.006 1 933 95 95 LYS HB2 H 2.050 0.006 2 934 95 95 LYS HB3 H 2.050 0.006 2 935 95 95 LYS HG2 H 1.541 0.004 2 936 95 95 LYS HG3 H 1.481 0.003 2 937 95 95 LYS HD2 H 1.791 0.003 2 938 95 95 LYS HD3 H 1.708 0.009 2 939 95 95 LYS HE2 H 3.034 0.005 2 940 95 95 LYS HE3 H 2.570 0.004 2 941 95 95 LYS C C 177.902 0.005 1 942 95 95 LYS CA C 63.222 0.024 1 943 95 95 LYS CB C 33.414 0.066 1 944 95 95 LYS CG C 28.528 0.021 1 945 95 95 LYS CD C 29.662 0.000 1 946 95 95 LYS CE C 44.529 0.026 1 947 95 95 LYS N N 114.053 0.040 1 948 96 96 ASN H H 8.190 0.010 1 949 96 96 ASN HA H 4.770 0.004 1 950 96 96 ASN HB2 H 3.101 0.002 2 951 96 96 ASN HB3 H 2.696 0.002 2 952 96 96 ASN C C 173.432 0.008 1 953 96 96 ASN CA C 57.014 0.096 1 954 96 96 ASN CB C 42.572 0.057 1 955 96 96 ASN N N 117.173 0.047 1 956 97 97 GLN H H 9.047 0.013 1 957 97 97 GLN HA H 5.436 0.014 1 958 97 97 GLN HB2 H 1.933 0.007 2 959 97 97 GLN HB3 H 1.933 0.007 2 960 97 97 GLN HG2 H 2.027 0.001 2 961 97 97 GLN HG3 H 1.995 0.006 2 962 97 97 GLN C C 175.596 0.008 1 963 97 97 GLN CA C 58.028 0.058 1 964 97 97 GLN CB C 33.387 0.053 1 965 97 97 GLN CG C 37.575 0.065 1 966 97 97 GLN N N 119.473 0.049 1 967 98 98 VAL H H 8.582 0.012 1 968 98 98 VAL HA H 4.880 0.006 1 969 98 98 VAL HB H 2.560 0.004 1 970 98 98 VAL HG1 H 0.902 0.004 0 971 98 98 VAL HG2 H 0.616 0.005 0 972 98 98 VAL C C 174.101 0.013 1 973 98 98 VAL CA C 61.142 0.024 1 974 98 98 VAL CB C 35.693 0.029 1 975 98 98 VAL CG1 C 23.384 0.017 2 976 98 98 VAL CG2 C 21.194 0.003 2 977 98 98 VAL N N 114.327 0.050 1 978 99 99 LEU H H 9.333 0.021 1 979 99 99 LEU HA H 4.465 0.002 1 980 99 99 LEU HB2 H 1.770 0.008 2 981 99 99 LEU HB3 H 1.770 0.008 2 982 99 99 LEU HG H 1.343 0.005 1 983 99 99 LEU HD1 H 0.676 0.005 0 984 99 99 LEU HD2 H 0.351 0.003 0 985 99 99 LEU C C 175.227 0.015 1 986 99 99 LEU CA C 56.814 0.039 1 987 99 99 LEU CB C 45.577 0.032 1 988 99 99 LEU CG C 30.436 0.027 1 989 99 99 LEU CD1 C 28.131 0.015 2 990 99 99 LEU CD2 C 26.540 0.000 2 991 99 99 LEU N N 121.532 0.073 1 992 100 100 VAL H H 8.771 0.016 1 993 100 100 VAL HA H 5.113 0.004 1 994 100 100 VAL HB H 1.710 0.007 1 995 100 100 VAL HG1 H 0.822 0.010 0 996 100 100 VAL HG2 H 0.781 0.005 0 997 100 100 VAL C C 177.349 0.030 1 998 100 100 VAL CA C 61.978 0.070 1 999 100 100 VAL CB C 38.325 0.028 1 1000 100 100 VAL CG1 C 25.854 0.039 2 1001 100 100 VAL CG2 C 23.843 0.002 2 1002 100 100 VAL N N 121.705 0.047 1 1003 101 101 ARG H H 9.229 0.017 1 1004 101 101 ARG HA H 4.565 0.007 1 1005 101 101 ARG HB2 H 1.719 0.006 2 1006 101 101 ARG HB3 H 1.719 0.006 2 1007 101 101 ARG HG2 H 1.320 0.004 2 1008 101 101 ARG HG3 H 1.320 0.004 2 1009 101 101 ARG HD2 H 3.043 0.005 2 1010 101 101 ARG HD3 H 3.043 0.005 2 1011 101 101 ARG C C 174.608 0.006 1 1012 101 101 ARG CA C 59.798 0.072 1 1013 101 101 ARG CB C 32.490 0.207 1 1014 101 101 ARG CG C 27.526 0.012 1 1015 101 101 ARG CD C 43.922 0.000 1 1016 101 101 ARG N N 129.728 0.085 1 1017 102 102 ASP H H 9.173 0.018 1 1018 102 102 ASP HA H 4.684 0.019 1 1019 102 102 ASP HB2 H 2.872 0.003 2 1020 102 102 ASP HB3 H 2.526 0.004 2 1021 102 102 ASP C C 177.055 0.008 1 1022 102 102 ASP CA C 56.230 0.059 1 1023 102 102 ASP CB C 45.765 0.071 1 1024 102 102 ASP N N 131.603 0.095 1 1025 103 103 VAL H H 8.599 0.025 1 1026 103 103 VAL HA H 3.676 0.006 1 1027 103 103 VAL HB H 2.115 0.007 1 1028 103 103 VAL HG1 H 1.015 0.013 0 1029 103 103 VAL HG2 H 0.955 0.005 0 1030 103 103 VAL C C 177.126 0.061 1 1031 103 103 VAL CA C 67.696 0.054 1 1032 103 103 VAL CB C 34.331 0.095 1 1033 103 103 VAL CG1 C 23.472 0.000 2 1034 103 103 VAL CG2 C 28.322 0.000 2 1035 103 103 VAL N N 126.394 0.024 1 1036 104 104 GLU H H 8.282 0.015 1 1037 104 104 GLU HA H 4.175 0.007 1 1038 104 104 GLU HB2 H 2.191 0.002 2 1039 104 104 GLU HB3 H 2.191 0.002 2 1040 104 104 GLU HG2 H 2.322 0.004 2 1041 104 104 GLU HG3 H 2.322 0.004 2 1042 104 104 GLU C C 178.489 0.004 1 1043 104 104 GLU CA C 61.537 0.078 1 1044 104 104 GLU CB C 32.753 0.038 1 1045 104 104 GLU CG C 39.072 0.003 1 1046 104 104 GLU N N 118.830 0.025 1 1047 105 105 THR H H 7.934 0.011 1 1048 105 105 THR HA H 4.425 0.005 1 1049 105 105 THR HB H 4.273 0.004 1 1050 105 105 THR HG2 H 1.198 0.004 0 1051 105 105 THR C C 176.830 0.034 1 1052 105 105 THR CA C 64.754 0.048 1 1053 105 105 THR CB C 74.412 0.090 1 1054 105 105 THR CG2 C 23.905 0.035 1 1055 105 105 THR N N 105.937 0.025 1 1056 106 106 GLY H H 8.374 0.014 1 1057 106 106 GLY HA2 H 4.160 0.012 2 1058 106 106 GLY HA3 H 3.531 0.009 2 1059 106 106 GLY C C 173.664 0.000 1 1060 106 106 GLY CA C 48.073 0.098 1 1061 106 106 GLY N N 111.757 0.049 1 1062 107 107 GLU H H 7.739 0.018 1 1063 107 107 GLU HA H 4.218 0.003 1 1064 107 107 GLU HB2 H 1.905 0.003 2 1065 107 107 GLU HB3 H 1.905 0.003 2 1066 107 107 GLU HG2 H 2.196 0.003 2 1067 107 107 GLU HG3 H 2.196 0.003 2 1068 107 107 GLU C C 175.748 0.031 1 1069 107 107 GLU CA C 58.137 0.078 1 1070 107 107 GLU CB C 33.893 0.025 1 1071 107 107 GLU CG C 38.808 0.038 1 1072 107 107 GLU N N 118.775 0.043 1 1073 108 108 LEU H H 8.676 0.018 1 1074 108 108 LEU HA H 4.352 0.005 1 1075 108 108 LEU HB2 H 1.773 0.003 2 1076 108 108 LEU HB3 H 1.724 0.005 2 1077 108 108 LEU HG H 1.562 0.004 1 1078 108 108 LEU HD1 H 0.587 0.001 0 1079 108 108 LEU HD2 H 0.508 0.002 0 1080 108 108 LEU C C 175.817 0.007 1 1081 108 108 LEU CA C 56.481 0.065 1 1082 108 108 LEU CB C 43.539 0.104 1 1083 108 108 LEU CG C 29.732 0.000 1 1084 108 108 LEU CD1 C 27.832 0.000 2 1085 108 108 LEU CD2 C 24.915 0.000 2 1086 108 108 LEU N N 121.347 0.051 1 1087 109 109 ARG H H 8.623 0.011 1 1088 109 109 ARG HA H 4.713 0.004 1 1089 109 109 ARG HB2 H 1.758 0.002 2 1090 109 109 ARG HB3 H 1.758 0.002 2 1091 109 109 ARG HG2 H 1.574 0.001 2 1092 109 109 ARG HG3 H 1.475 0.008 2 1093 109 109 ARG HD2 H 3.172 0.002 2 1094 109 109 ARG HD3 H 3.103 0.004 2 1095 109 109 ARG C C 173.697 0.000 1 1096 109 109 ARG CA C 55.108 0.014 1 1097 109 109 ARG CB C 35.248 0.015 1 1098 109 109 ARG CG C 29.305 0.000 1 1099 109 109 ARG CD C 45.683 0.000 1 1100 109 109 ARG N N 124.048 0.058 1 1101 110 110 PRO HA H 4.572 0.005 1 1102 110 110 PRO HB2 H 1.933 0.004 2 1103 110 110 PRO HB3 H 1.933 0.004 2 1104 110 110 PRO HG2 H 2.050 0.003 2 1105 110 110 PRO HG3 H 2.050 0.003 2 1106 110 110 PRO HD2 H 3.306 0.007 2 1107 110 110 PRO HD3 H 3.306 0.007 2 1108 110 110 PRO CA C 65.151 0.029 1 1109 110 110 PRO CB C 34.917 0.057 1 1110 110 110 PRO CG C 29.526 0.079 1 1111 110 110 PRO CD C 53.954 0.064 1 1112 111 111 GLN H H 9.550 0.005 1 1113 111 111 GLN HA H 4.699 0.004 1 1114 111 111 GLN HB2 H 1.588 0.002 2 1115 111 111 GLN HB3 H 1.588 0.002 2 1116 111 111 GLN HG2 H 2.579 0.001 2 1117 111 111 GLN HG3 H 2.435 0.008 2 1118 111 111 GLN CA C 57.785 0.006 1 1119 111 111 GLN CB C 35.852 0.000 1 1120 111 111 GLN CG C 36.750 0.024 1 1121 111 111 GLN N N 122.113 0.028 1 1122 112 112 ARG H H 8.594 0.009 1 1123 112 112 ARG HA H 4.509 0.003 1 1124 112 112 ARG HB2 H 1.835 0.004 2 1125 112 112 ARG HB3 H 1.575 0.008 2 1126 112 112 ARG HG2 H 1.765 0.004 2 1127 112 112 ARG HG3 H 1.648 0.002 2 1128 112 112 ARG HD2 H 3.213 0.003 2 1129 112 112 ARG HD3 H 3.213 0.003 2 1130 112 112 ARG C C 176.699 0.005 1 1131 112 112 ARG CA C 59.281 0.050 1 1132 112 112 ARG CB C 34.343 0.039 1 1133 112 112 ARG CG C 29.302 0.000 1 1134 112 112 ARG CD C 46.217 0.011 1 1135 112 112 ARG N N 120.014 0.000 1 1136 113 113 VAL H H 9.024 0.017 1 1137 113 113 VAL HA H 4.209 0.005 1 1138 113 113 VAL HB H 2.230 0.002 1 1139 113 113 VAL HG1 H 0.920 0.015 0 1140 113 113 VAL HG2 H 0.867 0.003 0 1141 113 113 VAL C C 177.122 0.000 1 1142 113 113 VAL CA C 65.894 0.022 1 1143 113 113 VAL CB C 34.586 0.117 1 1144 113 113 VAL CG1 C 25.222 0.000 2 1145 113 113 VAL CG2 C 24.763 0.000 2 1146 113 113 VAL N N 122.614 0.026 1 1147 114 114 VAL H H 9.186 0.015 1 1148 114 114 VAL HA H 4.640 0.007 1 1149 114 114 VAL HB H 2.057 0.005 1 1150 114 114 VAL HG1 H 0.947 0.007 0 1151 114 114 VAL HG2 H 0.703 0.006 0 1152 114 114 VAL C C 175.354 0.003 1 1153 114 114 VAL CA C 63.451 0.096 1 1154 114 114 VAL CB C 35.187 0.073 1 1155 114 114 VAL CG1 C 24.246 0.013 2 1156 114 114 VAL CG2 C 20.833 0.021 2 1157 114 114 VAL N N 122.162 0.051 1 1158 115 115 LYS H H 7.604 0.011 1 1159 115 115 LYS HA H 4.574 0.004 1 1160 115 115 LYS HB2 H 1.754 0.011 2 1161 115 115 LYS HB3 H 1.419 0.001 2 1162 115 115 LYS HG2 H 1.349 0.004 2 1163 115 115 LYS HG3 H 1.010 0.003 2 1164 115 115 LYS HD2 H 1.347 0.005 2 1165 115 115 LYS HD3 H 1.149 0.005 2 1166 115 115 LYS HE2 H 2.619 0.003 2 1167 115 115 LYS HE3 H 2.541 0.004 2 1168 115 115 LYS C C 173.291 0.005 1 1169 115 115 LYS CA C 59.328 0.024 1 1170 115 115 LYS CB C 38.052 0.027 1 1171 115 115 LYS CG C 27.630 0.034 1 1172 115 115 LYS CD C 31.682 0.001 1 1173 115 115 LYS CE C 43.712 0.000 1 1174 115 115 LYS N N 121.168 0.043 1 1175 116 116 VAL H H 8.941 0.022 1 1176 116 116 VAL HA H 5.045 0.003 1 1177 116 116 VAL HB H 2.055 0.004 1 1178 116 116 VAL HG1 H 1.019 0.008 0 1179 116 116 VAL HG2 H 0.856 0.007 0 1180 116 116 VAL C C 176.140 0.007 1 1181 116 116 VAL CA C 64.010 0.045 1 1182 116 116 VAL CB C 36.102 0.047 1 1183 116 116 VAL CG1 C 23.919 0.040 2 1184 116 116 VAL CG2 C 23.294 0.041 2 1185 116 116 VAL N N 126.038 0.073 1 1186 117 117 GLY H H 9.424 0.022 1 1187 117 117 GLY HA2 H 4.781 0.013 2 1188 117 117 GLY HA3 H 4.149 0.004 2 1189 117 117 GLY C C 173.346 0.000 1 1190 117 117 GLY CA C 46.726 0.049 1 1191 117 117 GLY N N 114.653 0.067 1 1192 118 118 SER H H 8.559 0.021 1 1193 118 118 SER HA H 5.458 0.020 1 1194 118 118 SER HB2 H 3.882 0.004 2 1195 118 118 SER HB3 H 3.882 0.004 2 1196 118 118 SER C C 173.459 0.005 1 1197 118 118 SER CA C 59.943 0.083 1 1198 118 118 SER CB C 67.917 0.060 1 1199 118 118 SER N N 116.375 0.039 1 1200 119 119 VAL H H 8.729 0.017 1 1201 119 119 VAL HA H 4.626 0.009 1 1202 119 119 VAL HB H 2.052 0.006 1 1203 119 119 VAL HG1 H 0.851 0.010 0 1204 119 119 VAL HG2 H 0.794 0.003 0 1205 119 119 VAL C C 172.457 0.010 1 1206 119 119 VAL CA C 68.027 13.317 1 1207 119 119 VAL CB C 38.658 0.008 1 1208 119 119 VAL CG1 C 23.230 0.032 2 1209 119 119 VAL CG2 C 23.258 0.000 2 1210 119 119 VAL N N 119.924 0.026 1 1211 120 120 ARG H H 8.491 0.017 1 1212 120 120 ARG HA H 5.536 0.011 1 1213 120 120 ARG HB2 H 1.758 0.004 2 1214 120 120 ARG HB3 H 1.758 0.004 2 1215 120 120 ARG HG2 H 1.564 0.005 2 1216 120 120 ARG HG3 H 1.564 0.005 2 1217 120 120 ARG HD2 H 3.173 0.005 2 1218 120 120 ARG HD3 H 3.173 0.005 2 1219 120 120 ARG C C 175.882 0.015 1 1220 120 120 ARG CA C 57.601 0.012 1 1221 120 120 ARG CB C 34.060 0.084 1 1222 120 120 ARG CG C 30.202 0.000 1 1223 120 120 ARG CD C 46.262 0.000 1 1224 120 120 ARG N N 126.652 0.073 1 1225 121 121 SER H H 9.185 0.017 1 1226 121 121 SER HA H 4.743 0.002 1 1227 121 121 SER HB2 H 3.716 0.006 2 1228 121 121 SER HB3 H 3.602 0.003 2 1229 121 121 SER C C 171.809 0.009 1 1230 121 121 SER CA C 60.240 0.025 1 1231 121 121 SER CB C 68.203 0.022 1 1232 121 121 SER N N 120.586 0.058 1 1233 122 122 LYS H H 8.237 0.020 1 1234 122 122 LYS HA H 4.547 0.003 1 1235 122 122 LYS HB2 H 1.842 0.005 2 1236 122 122 LYS HB3 H 1.606 0.004 2 1237 122 122 LYS HG2 H 1.755 0.004 2 1238 122 122 LYS HG3 H 1.755 0.004 2 1239 122 122 LYS HD2 H 2.139 0.005 2 1240 122 122 LYS HD3 H 2.139 0.005 2 1241 122 122 LYS HE2 H 3.048 0.003 2 1242 122 122 LYS HE3 H 3.048 0.003 2 1243 122 122 LYS C C 176.895 0.000 1 1244 122 122 LYS CA C 59.845 0.078 1 1245 122 122 LYS CB C 36.781 0.006 1 1246 122 122 LYS CG C 22.752 0.000 1 1247 122 122 LYS CD C 30.732 0.000 1 1248 122 122 LYS CE C 42.832 0.000 1 1249 122 122 LYS N N 122.708 0.021 1 1250 123 123 GLY H H 9.275 0.019 1 1251 123 123 GLY HA2 H 4.762 0.001 2 1252 123 123 GLY HA3 H 3.576 0.011 2 1253 123 123 GLY C C 171.608 0.000 1 1254 123 123 GLY CA C 47.202 0.043 1 1255 123 123 GLY N N 120.864 0.076 1 1256 124 124 VAL H H 8.214 0.017 1 1257 124 124 VAL HA H 5.204 0.004 1 1258 124 124 VAL HB H 2.214 0.003 1 1259 124 124 VAL HG1 H 0.980 0.004 0 1260 124 124 VAL HG2 H 0.883 0.007 0 1261 124 124 VAL C C 175.838 0.007 1 1262 124 124 VAL CA C 61.603 0.089 1 1263 124 124 VAL CB C 38.857 0.007 1 1264 124 124 VAL CG1 C 21.657 0.056 2 1265 124 124 VAL CG2 C 25.663 0.026 2 1266 124 124 VAL N N 111.442 0.048 1 1267 125 125 VAL H H 8.637 0.012 1 1268 125 125 VAL HA H 4.468 0.008 1 1269 125 125 VAL HB H 1.907 0.003 1 1270 125 125 VAL HG1 H 1.078 0.004 0 1271 125 125 VAL HG2 H 0.829 0.003 0 1272 125 125 VAL C C 174.492 0.005 1 1273 125 125 VAL CA C 64.484 0.009 1 1274 125 125 VAL CB C 38.247 0.010 1 1275 125 125 VAL CG1 C 25.143 0.000 2 1276 125 125 VAL CG2 C 24.606 0.003 2 1277 125 125 VAL N N 117.562 0.028 1 1278 126 126 ALA H H 8.902 0.021 1 1279 126 126 ALA HA H 5.696 0.004 1 1280 126 126 ALA HB H 1.743 0.006 0 1281 126 126 ALA C C 174.496 0.000 1 1282 126 126 ALA CA C 52.481 0.049 1 1283 126 126 ALA CB C 24.836 0.008 1 1284 126 126 ALA N N 129.735 0.055 1 1285 127 127 PRO HA H 4.748 0.003 1 1286 127 127 PRO HB2 H 1.813 0.001 2 1287 127 127 PRO HB3 H 1.813 0.001 2 1288 127 127 PRO HG2 H 1.906 0.004 2 1289 127 127 PRO HG3 H 1.906 0.004 2 1290 127 127 PRO HD2 H 3.342 0.001 2 1291 127 127 PRO HD3 H 3.173 0.008 2 1292 127 127 PRO C C 175.466 0.000 1 1293 127 127 PRO CA C 64.883 0.118 1 1294 127 127 PRO CB C 35.107 0.026 1 1295 127 127 PRO CG C 31.442 0.000 1 1296 127 127 PRO CD C 53.034 0.030 1 1297 128 128 LEU H H 9.065 0.017 1 1298 128 128 LEU C C 175.653 0.029 1 1299 128 128 LEU CA C 56.700 0.056 1 1300 128 128 LEU CB C 47.176 0.081 1 1301 128 128 LEU N N 124.467 0.041 1 1302 129 129 THR H H 7.399 0.012 1 1303 129 129 THR HA H 5.595 0.005 1 1304 129 129 THR HB H 4.406 0.001 1 1305 129 129 THR HG2 H 0.966 0.005 0 1306 129 129 THR C C 175.945 0.025 1 1307 129 129 THR CA C 61.315 0.089 1 1308 129 129 THR CB C 73.755 0.034 1 1309 129 129 THR N N 116.299 0.074 1 1310 130 130 ARG H H 8.248 0.017 1 1311 130 130 ARG HA H 4.082 0.009 1 1312 130 130 ARG HB2 H 2.304 0.001 2 1313 130 130 ARG HB3 H 2.304 0.001 2 1314 130 130 ARG HG2 H 2.002 0.002 2 1315 130 130 ARG HG3 H 1.905 0.008 2 1316 130 130 ARG HD2 H 3.401 0.004 2 1317 130 130 ARG HD3 H 3.401 0.004 2 1318 130 130 ARG C C 177.533 0.044 1 1319 130 130 ARG CA C 62.059 0.084 1 1320 130 130 ARG CB C 32.230 0.109 1 1321 130 130 ARG CG C 31.512 0.000 1 1322 130 130 ARG CD C 45.584 0.039 1 1323 130 130 ARG N N 120.704 0.101 1 1324 131 131 GLU H H 7.699 0.015 1 1325 131 131 GLU HA H 4.113 0.005 1 1326 131 131 GLU HB2 H 1.918 0.004 2 1327 131 131 GLU HB3 H 1.918 0.004 2 1328 131 131 GLU HG2 H 2.024 0.002 2 1329 131 131 GLU HG3 H 2.024 0.002 2 1330 131 131 GLU C C 177.229 0.022 1 1331 131 131 GLU CA C 59.760 0.054 1 1332 131 131 GLU CB C 33.324 0.072 1 1333 131 131 GLU CG C 38.382 0.029 1 1334 131 131 GLU N N 115.851 0.047 1 1335 132 132 GLY H H 7.810 0.012 1 1336 132 132 GLY HA2 H 4.419 0.000 2 1337 132 132 GLY HA3 H 3.682 0.004 2 1338 132 132 GLY C C 172.995 0.000 1 1339 132 132 GLY CA C 47.909 0.063 1 1340 132 132 GLY N N 105.465 0.087 1 1341 133 133 THR H H 7.026 0.011 1 1342 133 133 THR HA H 4.886 0.003 1 1343 133 133 THR HB H 4.445 0.004 1 1344 133 133 THR HG2 H 1.326 0.003 0 1345 133 133 THR C C 172.891 0.008 1 1346 133 133 THR CA C 61.703 0.030 1 1347 133 133 THR CB C 75.138 0.013 1 1348 133 133 THR CG2 C 24.754 0.036 1 1349 133 133 THR N N 109.022 0.042 1 1350 134 134 ILE H H 9.111 0.012 1 1351 134 134 ILE HA H 4.635 0.011 1 1352 134 134 ILE HB H 1.768 0.003 1 1353 134 134 ILE HG12 H 1.719 0.006 2 1354 134 134 ILE HG13 H 1.503 0.002 2 1355 134 134 ILE HG2 H 0.796 0.004 0 1356 134 134 ILE HD1 H 0.512 0.003 0 1357 134 134 ILE C C 170.896 0.031 1 1358 134 134 ILE CA C 64.372 0.055 1 1359 134 134 ILE CB C 42.786 0.087 1 1360 134 134 ILE CG1 C 29.753 0.003 1 1361 134 134 ILE CG2 C 16.939 0.060 1 1362 134 134 ILE CD1 C 16.942 0.059 1 1363 134 134 ILE N N 117.063 0.057 1 1364 135 135 VAL H H 7.829 0.017 1 1365 135 135 VAL HA H 4.618 0.005 1 1366 135 135 VAL HB H 1.677 0.003 1 1367 135 135 VAL HG1 H 0.514 0.002 0 1368 135 135 VAL HG2 H 0.473 0.003 0 1369 135 135 VAL C C 175.595 0.014 1 1370 135 135 VAL CA C 63.700 0.045 1 1371 135 135 VAL CB C 33.402 0.031 1 1372 135 135 VAL CG1 C 23.422 0.000 2 1373 135 135 VAL CG2 C 23.422 0.000 2 1374 135 135 VAL N N 126.331 0.027 1 1375 136 136 VAL H H 9.005 0.013 1 1376 136 136 VAL HA H 4.578 0.006 1 1377 136 136 VAL HB H 1.394 0.002 1 1378 136 136 VAL HG1 H 0.622 0.003 0 1379 136 136 VAL HG2 H -0.153 0.001 0 1380 136 136 VAL C C 174.939 0.033 1 1381 136 136 VAL CA C 63.595 0.084 1 1382 136 136 VAL CB C 37.022 0.050 1 1383 136 136 VAL CG1 C 25.352 0.048 2 1384 136 136 VAL CG2 C 25.097 0.057 2 1385 136 136 VAL N N 132.882 0.047 1 1386 137 137 ASN H H 9.656 0.013 1 1387 137 137 ASN HA H 4.189 0.015 1 1388 137 137 ASN HB2 H 3.478 0.003 2 1389 137 137 ASN HB3 H 3.177 0.003 2 1390 137 137 ASN C C 175.669 0.007 1 1391 137 137 ASN CA C 57.209 0.035 1 1392 137 137 ASN CB C 38.984 0.075 1 1393 137 137 ASN N N 126.836 0.042 1 1394 138 138 SER H H 8.487 0.015 1 1395 138 138 SER HA H 3.596 0.008 1 1396 138 138 SER HB2 H 4.508 0.002 2 1397 138 138 SER HB3 H 4.017 0.003 2 1398 138 138 SER C C 171.205 0.000 1 1399 138 138 SER CA C 64.006 0.050 1 1400 138 138 SER CB C 65.013 0.027 1 1401 138 138 SER N N 101.392 0.072 1 1402 139 139 VAL H H 8.426 0.015 1 1403 139 139 VAL HA H 4.664 0.009 1 1404 139 139 VAL HB H 2.326 0.006 1 1405 139 139 VAL HG1 H 0.950 0.004 0 1406 139 139 VAL HG2 H 0.711 0.005 0 1407 139 139 VAL C C 175.180 0.004 1 1408 139 139 VAL CA C 63.828 0.102 1 1409 139 139 VAL CB C 35.401 0.063 1 1410 139 139 VAL CG1 C 24.336 0.065 2 1411 139 139 VAL CG2 C 21.633 0.094 2 1412 139 139 VAL N N 123.626 0.034 1 1413 140 140 ALA H H 8.734 0.013 1 1414 140 140 ALA HA H 4.358 0.002 1 1415 140 140 ALA HB H 1.400 0.002 0 1416 140 140 ALA C C 176.425 0.001 1 1417 140 140 ALA CA C 55.948 0.086 1 1418 140 140 ALA CB C 23.531 0.056 1 1419 140 140 ALA N N 128.787 0.105 1 1420 141 141 ALA H H 8.845 0.013 1 1421 141 141 ALA HA H 4.992 0.010 1 1422 141 141 ALA HB H 1.938 0.001 0 1423 141 141 ALA C C 177.149 0.000 1 1424 141 141 ALA CA C 54.022 0.011 1 1425 141 141 ALA CB C 24.906 0.046 1 1426 141 141 ALA N N 120.836 0.039 1 1427 142 142 SER HA H 4.358 0.002 1 1428 142 142 SER HB2 H 4.241 0.001 2 1429 142 142 SER HB3 H 4.172 0.002 2 1430 142 142 SER CA C 64.892 0.000 1 1431 142 142 SER CB C 65.909 0.000 1 1432 143 143 CYS HA H 4.177 0.002 1 1433 143 143 CYS HB2 H 2.315 0.002 2 1434 143 143 CYS HB3 H 2.230 0.002 2 1435 143 143 CYS CA C 65.813 0.000 1 1436 143 143 CYS CB C 38.462 0.000 1 1437 144 144 TYR H H 8.173 0.000 1 1438 144 144 TYR HA H 4.452 0.005 1 1439 144 144 TYR HB2 H 3.117 0.004 2 1440 144 144 TYR HB3 H 2.501 0.004 2 1441 144 144 TYR CA C 57.676 0.011 1 1442 144 144 TYR CB C 42.285 0.156 1 1443 144 144 TYR N N 123.895 0.000 1 1444 145 145 ALA H H 8.182 0.000 1 1445 145 145 ALA HA H 4.712 0.001 1 1446 145 145 ALA HB H 1.040 0.003 0 1447 145 145 ALA CA C 53.142 0.013 1 1448 145 145 ALA CB C 21.404 0.000 1 1449 145 145 ALA N N 123.713 0.000 1 1450 146 146 VAL HA H 4.459 0.003 1 1451 146 146 VAL HB H 1.969 0.003 1 1452 146 146 VAL HG1 H 1.026 0.003 0 1453 146 146 VAL HG2 H 0.831 0.002 0 1454 146 146 VAL CA C 62.000 0.016 1 1455 146 146 VAL CB C 38.709 0.002 1 1456 146 146 VAL CG1 C 23.569 0.000 2 1457 146 146 VAL CG2 C 23.266 0.023 2 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Hedgehog Autoprocessing Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PHE H H 8.549 0.000 1 2 2 2 PHE N N 118.413 0.000 1 3 3 3 THR H H 6.996 0.000 1 4 3 3 THR N N 108.517 0.000 1 5 5 5 GLU H H 8.292 0.000 1 6 5 5 GLU N N 112.982 0.000 1 7 6 6 SER H H 7.360 0.000 1 8 6 6 SER N N 118.452 0.000 1 9 7 7 THR H H 8.931 0.000 1 10 7 7 THR N N 110.483 0.000 1 11 8 8 ALA H H 8.559 0.000 1 12 8 8 ALA N N 123.381 0.000 1 13 9 9 LEU H H 9.062 0.000 1 14 9 9 LEU N N 122.776 0.000 1 15 10 10 LEU H H 8.819 0.000 1 16 10 10 LEU N N 125.568 0.000 1 17 11 11 GLU H H 8.213 0.000 1 18 11 11 GLU N N 123.427 0.000 1 19 12 12 SER H H 7.763 0.000 1 20 12 12 SER N N 110.681 0.000 1 21 13 13 GLY H H 8.376 0.000 1 22 13 13 GLY N N 110.636 0.000 1 23 14 14 VAL H H 6.999 0.000 1 24 14 14 VAL N N 118.964 0.000 1 25 15 15 ARG H H 8.520 0.000 1 26 15 15 ARG N N 124.846 0.000 1 27 16 16 LYS H H 8.725 0.000 1 28 16 16 LYS N N 125.161 0.000 1 29 18 18 LEU H H 9.442 0.000 1 30 18 18 LEU N N 125.908 0.000 1 31 19 19 GLY H H 9.278 0.000 1 32 19 19 GLY N N 103.516 0.000 1 33 20 20 GLU H H 8.000 0.000 1 34 20 20 GLU N N 116.516 0.000 1 35 21 21 LEU H H 7.207 0.000 1 36 21 21 LEU N N 120.824 0.000 1 37 22 22 SER H H 9.036 0.000 1 38 22 22 SER N N 118.946 0.000 1 39 23 23 ILE H H 8.749 0.000 1 40 23 23 ILE N N 123.930 0.000 1 41 24 24 GLY H H 9.313 0.000 1 42 24 24 GLY N N 117.986 0.000 1 43 25 25 ASP H H 8.072 0.000 1 44 25 25 ASP N N 122.306 0.000 1 45 26 26 ARG H H 8.957 0.000 1 46 26 26 ARG N N 122.736 0.000 1 47 27 27 VAL H H 8.730 0.000 1 48 27 27 VAL N N 114.049 0.000 1 49 28 28 LEU H H 9.194 0.000 1 50 28 28 LEU N N 125.180 0.000 1 51 29 29 SER H H 9.339 0.000 1 52 29 29 SER N N 124.677 0.000 1 53 30 30 MET H H 8.049 0.000 1 54 30 30 MET N N 118.521 0.000 1 55 31 31 THR H H 9.352 0.000 1 56 31 31 THR N N 118.714 0.000 1 57 32 32 ALA H H 8.976 0.000 1 58 32 32 ALA N N 121.709 0.000 1 59 33 33 ASN H H 7.733 0.000 1 60 33 33 ASN N N 110.849 0.000 1 61 34 34 GLY H H 8.158 0.000 1 62 34 34 GLY N N 108.235 0.000 1 63 35 35 GLN H H 7.566 0.000 1 64 35 35 GLN N N 117.724 0.000 1 65 36 36 ALA H H 8.649 0.000 1 66 36 36 ALA N N 126.286 0.000 1 67 37 37 VAL H H 7.937 0.000 1 68 37 37 VAL N N 119.616 0.000 1 69 38 38 TYR H H 8.874 0.000 1 70 38 38 TYR N N 123.215 0.000 1 71 39 39 SER H H 9.296 0.000 1 72 39 39 SER N N 115.932 0.000 1 73 40 40 GLU H H 8.906 0.000 1 74 40 40 GLU N N 127.158 0.000 1 75 41 41 VAL H H 9.043 0.000 1 76 41 41 VAL N N 123.626 0.000 1 77 42 42 ILE H H 8.888 0.000 1 78 42 42 ILE N N 122.961 0.000 1 79 43 43 LEU H H 7.526 0.000 1 80 43 43 LEU N N 118.237 0.000 1 81 44 44 PHE H H 9.099 0.000 1 82 44 44 PHE N N 119.303 0.000 1 83 45 45 MET H H 8.552 0.000 1 84 45 45 MET N N 116.819 0.000 1 85 46 46 ASP H H 7.261 0.000 1 86 46 46 ASP N N 112.268 0.000 1 87 47 47 ARG H H 9.312 0.000 1 88 47 47 ARG N N 126.242 0.000 1 89 48 48 ASN H H 8.720 0.000 1 90 48 48 ASN N N 125.073 0.000 1 91 49 49 LEU H H 9.410 0.000 1 92 49 49 LEU N N 125.289 0.000 1 93 50 50 GLU H H 8.114 0.000 1 94 50 50 GLU N N 114.638 0.000 1 95 51 51 GLN H H 6.773 0.000 1 96 51 51 GLN N N 120.253 0.000 1 97 52 52 MET H H 8.939 0.000 1 98 52 52 MET N N 128.173 0.000 1 99 53 53 GLN H H 8.860 0.000 1 100 53 53 GLN N N 125.192 0.000 1 101 54 54 ASN H H 8.112 0.000 1 102 54 54 ASN N N 121.521 0.000 1 103 55 55 PHE H H 9.542 0.000 1 104 55 55 PHE N N 119.360 0.000 1 105 56 56 VAL H H 9.733 0.000 1 106 56 56 VAL N N 122.159 0.000 1 107 58 58 LEU H H 9.510 0.000 1 108 58 58 LEU N N 125.870 0.000 1 109 60 60 THR H H 9.352 0.000 1 110 60 60 THR N N 114.768 0.000 1 111 61 61 ASP H H 9.337 0.000 1 112 61 61 ASP N N 123.112 0.000 1 113 62 62 GLY H H 7.955 0.000 1 114 62 62 GLY N N 107.585 0.000 1 115 63 63 GLY H H 8.011 0.000 1 116 63 63 GLY N N 107.966 0.000 1 117 64 64 ALA H H 7.625 0.000 1 118 64 64 ALA N N 124.290 0.000 1 119 65 65 VAL H H 8.439 0.000 1 120 65 65 VAL N N 120.335 0.000 1 121 66 66 LEU H H 8.498 0.000 1 122 66 66 LEU N N 127.457 0.000 1 123 67 67 THR H H 9.038 0.000 1 124 67 67 THR N N 127.066 0.000 1 125 68 68 VAL H H 9.021 0.000 1 126 68 68 VAL N N 118.961 0.000 1 127 69 69 THR H H 8.484 0.000 1 128 69 69 THR N N 113.998 0.000 1 129 71 71 ALA H H 7.327 0.000 1 130 71 71 ALA N N 113.776 0.000 1 131 72 72 HIS H H 8.062 0.000 1 132 72 72 HIS N N 120.255 0.000 1 133 73 73 LEU H H 8.856 0.000 1 134 73 73 LEU N N 124.340 0.000 1 135 74 74 VAL H H 9.622 0.000 1 136 74 74 VAL N N 125.591 0.000 1 137 75 75 SER H H 6.982 0.000 1 138 75 75 SER N N 117.381 0.000 1 139 76 76 VAL H H 8.957 0.000 1 140 76 76 VAL N N 122.873 0.000 1 141 77 77 TRP H H 8.665 0.000 1 142 77 77 TRP N N 126.306 0.000 1 143 78 78 GLN H H 7.955 0.000 1 144 78 78 GLN N N 127.234 0.000 1 145 80 80 GLU H H 9.074 0.000 1 146 80 80 GLU N N 117.554 0.000 1 147 81 81 SER H H 7.044 0.000 1 148 81 81 SER N N 110.334 0.000 1 149 82 82 GLN H H 7.791 0.000 1 150 82 82 GLN N N 118.369 0.000 1 151 83 83 LYS H H 6.573 0.000 1 152 83 83 LYS N N 115.924 0.000 1 153 84 84 LEU H H 8.487 0.000 1 154 84 84 LEU N N 123.140 0.000 1 155 85 85 THR H H 8.769 0.000 1 156 85 85 THR N N 117.667 0.000 1 157 86 86 PHE H H 8.603 0.000 1 158 86 86 PHE N N 119.812 0.000 1 159 87 87 VAL H H 8.414 0.000 1 160 87 87 VAL N N 122.418 0.000 1 161 88 88 PHE H H 8.126 0.000 1 162 88 88 PHE N N 128.029 0.000 1 163 89 89 ALA H H 9.058 0.000 1 164 89 89 ALA N N 125.035 0.000 1 165 90 90 ASP H H 8.857 0.000 1 166 90 90 ASP N N 113.147 0.000 1 167 91 91 ARG H H 8.609 0.000 1 168 91 91 ARG N N 118.132 0.000 1 169 92 92 ILE H H 7.430 0.000 1 170 92 92 ILE N N 122.804 0.000 1 171 93 93 GLU H H 8.224 0.000 1 172 93 93 GLU N N 125.878 0.000 1 173 94 94 GLU H H 8.822 0.000 1 174 94 94 GLU N N 119.479 0.000 1 175 95 95 LYS H H 8.944 0.000 1 176 95 95 LYS N N 114.068 0.000 1 177 96 96 ASN H H 8.207 0.000 1 178 96 96 ASN N N 117.126 0.000 1 179 97 97 GLN H H 9.086 0.000 1 180 97 97 GLN N N 119.501 0.000 1 181 98 98 VAL H H 8.593 0.000 1 182 98 98 VAL N N 114.368 0.000 1 183 99 99 LEU H H 9.378 0.000 1 184 99 99 LEU N N 121.451 0.000 1 185 100 100 VAL H H 8.805 0.000 1 186 100 100 VAL N N 121.718 0.000 1 187 101 101 ARG H H 9.276 0.000 1 188 101 101 ARG N N 129.908 0.000 1 189 102 102 ASP H H 9.140 0.000 1 190 102 102 ASP N N 131.039 0.000 1 191 103 103 VAL H H 8.669 0.000 1 192 103 103 VAL N N 126.384 0.000 1 193 104 104 GLU H H 8.315 0.000 1 194 104 104 GLU N N 118.587 0.000 1 195 105 105 THR H H 7.909 0.000 1 196 105 105 THR N N 106.003 0.000 1 197 106 106 GLY H H 8.440 0.000 1 198 106 106 GLY N N 111.819 0.000 1 199 107 107 GLU H H 7.764 0.000 1 200 107 107 GLU N N 118.579 0.000 1 201 108 108 LEU H H 8.706 0.000 1 202 108 108 LEU N N 121.312 0.000 1 203 109 109 ARG H H 8.629 0.000 1 204 109 109 ARG N N 123.786 0.000 1 205 111 111 GLN H H 9.565 0.000 1 206 111 111 GLN N N 122.056 0.000 1 207 112 112 ARG H H 8.587 0.000 1 208 112 112 ARG N N 119.949 0.000 1 209 113 113 VAL H H 9.076 0.000 1 210 113 113 VAL N N 122.668 0.000 1 211 114 114 VAL H H 9.035 0.000 1 212 114 114 VAL N N 121.995 0.000 1 213 115 115 LYS H H 7.542 0.000 1 214 115 115 LYS N N 120.596 0.000 1 215 116 116 VAL H H 9.080 0.000 1 216 116 116 VAL N N 127.054 0.000 1 217 117 117 GLY H H 9.211 0.000 1 218 117 117 GLY N N 114.362 0.000 1 219 118 118 SER H H 8.622 0.000 1 220 118 118 SER N N 116.585 0.000 1 221 119 119 VAL H H 8.769 0.000 1 222 119 119 VAL N N 119.856 0.000 1 223 120 120 ARG H H 8.539 0.000 1 224 120 120 ARG N N 126.584 0.000 1 225 121 121 SER H H 9.209 0.000 1 226 121 121 SER N N 120.521 0.000 1 227 122 122 LYS H H 8.289 0.000 1 228 122 122 LYS N N 122.731 0.000 1 229 123 123 GLY H H 9.293 0.000 1 230 123 123 GLY N N 120.825 0.000 1 231 124 124 VAL H H 8.275 0.000 1 232 124 124 VAL N N 111.762 0.000 1 233 125 125 VAL H H 8.655 0.000 1 234 125 125 VAL N N 117.296 0.000 1 235 126 126 ALA H H 8.981 0.000 1 236 126 126 ALA N N 129.423 0.000 1 237 128 128 LEU H H 9.131 0.000 1 238 128 128 LEU N N 124.741 0.000 1 239 129 129 THR H H 7.416 0.000 1 240 129 129 THR N N 116.236 0.000 1 241 130 130 ARG H H 8.291 0.000 1 242 130 130 ARG N N 120.781 0.000 1 243 131 131 GLU H H 7.768 0.000 1 244 131 131 GLU N N 115.552 0.000 1 245 132 132 GLY H H 7.851 0.000 1 246 132 132 GLY N N 105.624 0.000 1 247 133 133 THR H H 7.024 0.000 1 248 133 133 THR N N 109.015 0.000 1 249 134 134 ILE H H 9.125 0.000 1 250 134 134 ILE N N 117.214 0.000 1 251 135 135 VAL H H 7.840 0.000 1 252 135 135 VAL N N 126.454 0.000 1 253 136 136 VAL H H 9.034 0.000 1 254 136 136 VAL N N 132.928 0.000 1 255 137 137 ASN H H 9.678 0.000 1 256 137 137 ASN N N 126.879 0.000 1 257 138 138 SER H H 8.543 0.000 1 258 138 138 SER N N 102.086 0.000 1 259 139 139 VAL H H 8.437 0.000 1 260 139 139 VAL N N 123.491 0.000 1 261 140 140 ALA H H 8.744 0.000 1 262 140 140 ALA N N 128.672 0.000 1 263 141 141 ALA H H 8.866 0.000 1 264 141 141 ALA N N 120.729 0.000 1 265 142 142 SER H H 8.278 0.000 1 266 142 142 SER N N 115.978 0.000 1 267 145 145 ALA H H 8.303 0.000 1 268 145 145 ALA N N 129.433 0.000 1 stop_ save_