data_6631 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a human ubiquitin-like domain in SF3A1 ; _BMRB_accession_number 6631 _BMRB_flat_file_name bmr6631.str _Entry_type original _Submission_date 2005-05-12 _Accession_date 2005-05-26 _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 Lukin J. A. . 2 Dhe-Paganon S. . . 3 Guido V. . . 4 Arrowsmith C. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 471 "13C chemical shifts" 365 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-13 original author . stop_ _Original_release_date 2007-11-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a human ubiquitin-like domain in SF3A1' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Avvakumov G. V. . 2 Xue S. . . 3 Newman E. M. . 4 Mackenzie F. . . 5 Dhe-Paganon S. . . stop_ _Journal_abbreviation . _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 . loop_ _Keyword UBIQUITIN 'SPLICING FACTOR' 'Structural Genomics' 'Structural Genomics Consortium' SGC stop_ save_ ################################## # Molecular system description # ################################## save_system_Splicing_factor_3 _Saveframe_category molecular_system _Mol_system_name 'Splicing factor 3 subunit 1' _Abbreviation_common 'Splicing factor 3 subunit 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Splicing factor 3 subunit 1' $Splicing_factor_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Splicing_factor_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Splicing factor 3' _Abbreviation_common 'Splicing factor 3 subunit 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; PVSIKVQVPNMQDKTEWKLN GQVLVFTLPLTDQVSVIKVK IHEATGMPAGKQKLQYEGIF IKDSNSLAYYNMANGAVIHL ALKERG ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 VAL 3 SER 4 ILE 5 LYS 6 VAL 7 GLN 8 VAL 9 PRO 10 ASN 11 MET 12 GLN 13 ASP 14 LYS 15 THR 16 GLU 17 TRP 18 LYS 19 LEU 20 ASN 21 GLY 22 GLN 23 VAL 24 LEU 25 VAL 26 PHE 27 THR 28 LEU 29 PRO 30 LEU 31 THR 32 ASP 33 GLN 34 VAL 35 SER 36 VAL 37 ILE 38 LYS 39 VAL 40 LYS 41 ILE 42 HIS 43 GLU 44 ALA 45 THR 46 GLY 47 MET 48 PRO 49 ALA 50 GLY 51 LYS 52 GLN 53 LYS 54 LEU 55 GLN 56 TYR 57 GLU 58 GLY 59 ILE 60 PHE 61 ILE 62 LYS 63 ASP 64 SER 65 ASN 66 SER 67 LEU 68 ALA 69 TYR 70 TYR 71 ASN 72 MET 73 ALA 74 ASN 75 GLY 76 ALA 77 VAL 78 ILE 79 HIS 80 LEU 81 ALA 82 LEU 83 LYS 84 GLU 85 ARG 86 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WE7 "Solution Structure Of Ubiquitin-Like Domain In Sf3a120" 98.84 115 97.65 98.82 8.97e-53 PDB 1ZKH "Solution Structure Of A Human Ubiquitin-Like Domain In Sf3a1" 98.84 86 100.00 100.00 3.16e-54 DBJ BAC26142 "unnamed protein product [Mus musculus]" 100.00 791 97.67 98.84 7.11e-50 DBJ BAC26294 "unnamed protein product [Mus musculus]" 100.00 791 97.67 98.84 6.50e-50 DBJ BAG64353 "unnamed protein product [Homo sapiens]" 100.00 690 100.00 100.00 7.19e-52 DBJ BAG72797 "splicing factor 3a, subunit 1 [synthetic construct]" 100.00 793 100.00 100.00 8.59e-52 DBJ BAK62823 "splicing factor 3 subunit 1 [Pan troglodytes]" 100.00 793 100.00 100.00 9.49e-52 EMBL CAA59494 "human splicing factor [Homo sapiens]" 100.00 793 100.00 100.00 8.59e-52 EMBL CAG30461 "SF3A1 [Homo sapiens]" 100.00 793 100.00 100.00 8.59e-52 EMBL CAK54605 "SF3A1 [synthetic construct]" 100.00 793 100.00 100.00 8.59e-52 EMBL CAK54904 "SF3A1 [synthetic construct]" 100.00 793 100.00 100.00 8.59e-52 GB AAC23435 "spliceosome associated protein 114 (SF3a) [Homo sapiens]" 100.00 793 100.00 100.00 8.59e-52 GB AAH01976 "Splicing factor 3a, subunit 1, 120kDa [Homo sapiens]" 100.00 793 100.00 100.00 8.59e-52 GB AAH07684 "Splicing factor 3a, subunit 1, 120kDa [Homo sapiens]" 100.00 793 100.00 100.00 8.59e-52 GB AAH10727 "Sf3a1 protein [Mus musculus]" 100.00 177 97.67 98.84 6.10e-54 GB AAH29753 "Splicing factor 3a, subunit 1 [Mus musculus]" 100.00 791 97.67 98.84 6.50e-50 REF NP_001074979 "splicing factor 3A subunit 1 [Bos taurus]" 100.00 793 100.00 100.00 8.94e-52 REF NP_001100705 "splicing factor 3A subunit 1 [Rattus norvegicus]" 100.00 791 97.67 98.84 6.83e-50 REF NP_001244628 "splicing factor 3A subunit 1 [Macaca mulatta]" 100.00 793 100.00 100.00 9.11e-52 REF NP_001267465 "splicing factor 3A subunit 1 [Pan troglodytes]" 100.00 793 100.00 100.00 9.49e-52 REF NP_005868 "splicing factor 3A subunit 1 [Homo sapiens]" 100.00 793 100.00 100.00 8.59e-52 SP A2VDN6 "RecName: Full=Splicing factor 3A subunit 1 [Bos taurus]" 100.00 793 100.00 100.00 8.94e-52 SP Q15459 "RecName: Full=Splicing factor 3A subunit 1; AltName: Full=SF3a120; AltName: Full=Spliceosome-associated protein 114; Short=SAP " 100.00 793 100.00 100.00 8.59e-52 SP Q8K4Z5 "RecName: Full=Splicing factor 3A subunit 1; AltName: Full=SF3a120 [Mus musculus]" 100.00 791 97.67 98.84 6.50e-50 TPG DAA20517 "TPA: splicing factor 3 subunit 1 [Bos taurus]" 100.00 793 100.00 100.00 8.94e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Splicing_factor_3 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Splicing_factor_3 'recombinant technology' . . . . . 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 $Splicing_factor_3 2 mM '[U-15N; U-13C]' NaCl 300 mM . benzamidine 1 mM . DTT 10 mM . NaN3 0.01 % . 'Sodium Acetate' 10 mM . ZnSO4 0.01 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Splicing_factor_3 2 mM '[U-15N; U-13C]' NaCl 300 mM . benzamidine 1 mM . DTT 10 mM . NaN3 0.01 % . 'Sodium Acetate' 10 mM . ZnSO4 0.01 mM . D2O 99.9 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.6 loop_ _Task collection stop_ _Details 'Bruker Biospin, Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task 'structure solution' stop_ _Details 'Guentert, P. et al.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'Brunger, A. et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . n/a temperature 298 . K 'ionic strength' 300 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Splicing factor 3 subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 PRO CD C 50.340 0.400 1 2 . 1 PRO CA C 62.792 0.400 1 3 . 1 PRO HA H 4.540 0.020 1 4 . 1 PRO CB C 32.481 0.400 1 5 . 1 PRO HB2 H 1.893 0.020 2 6 . 1 PRO HB3 H 1.620 0.020 2 7 . 1 PRO CG C 27.033 0.400 1 8 . 1 PRO HG2 H 1.894 0.020 2 9 . 1 PRO HG3 H 1.620 0.020 2 10 . 1 PRO HD2 H 3.644 0.020 2 11 . 1 PRO HD3 H 3.799 0.020 2 12 . 1 PRO C C 176.210 0.400 1 13 . 2 VAL N N 117.941 0.400 1 14 . 2 VAL H H 8.828 0.020 1 15 . 2 VAL CA C 59.390 0.400 1 16 . 2 VAL HA H 4.703 0.020 1 17 . 2 VAL CB C 35.215 0.400 1 18 . 2 VAL HB H 1.779 0.020 1 19 . 2 VAL HG1 H 0.829 0.020 2 20 . 2 VAL HG2 H 0.703 0.020 2 21 . 2 VAL CG1 C 21.247 0.400 1 22 . 2 VAL CG2 C 19.080 0.400 1 23 . 2 VAL C C 173.710 0.400 1 24 . 3 SER N N 118.222 0.400 1 25 . 3 SER H H 8.518 0.020 1 26 . 3 SER CA C 56.937 0.400 1 27 . 3 SER HA H 5.317 0.020 1 28 . 3 SER CB C 62.880 0.400 1 29 . 3 SER HB2 H 3.606 0.020 2 30 . 3 SER C C 173.820 0.400 1 31 . 4 ILE N N 123.166 0.400 1 32 . 4 ILE H H 9.097 0.020 1 33 . 4 ILE CA C 58.580 0.400 1 34 . 4 ILE HA H 4.730 0.020 1 35 . 4 ILE CB C 40.481 0.400 1 36 . 4 ILE HB H 1.800 0.020 1 37 . 4 ILE HG2 H 0.757 0.020 1 38 . 4 ILE CG2 C 18.605 0.400 1 39 . 4 ILE CG1 C 26.262 0.400 1 40 . 4 ILE HG12 H 1.152 0.020 2 41 . 4 ILE HG13 H 1.319 0.020 2 42 . 4 ILE HD1 H 0.709 0.020 1 43 . 4 ILE CD1 C 13.863 0.400 1 44 . 4 ILE C C 173.710 0.400 1 45 . 5 LYS N N 121.461 0.400 1 46 . 5 LYS H H 8.924 0.020 1 47 . 5 LYS CA C 53.959 0.400 1 48 . 5 LYS HA H 5.220 0.020 1 49 . 5 LYS CB C 35.178 0.400 1 50 . 5 LYS HB2 H 1.674 0.020 2 51 . 5 LYS HB3 H 1.401 0.020 2 52 . 5 LYS CG C 25.591 0.400 1 53 . 5 LYS HG2 H 1.124 0.020 2 54 . 5 LYS HG3 H 1.249 0.020 2 55 . 5 LYS CD C 29.070 0.400 1 56 . 5 LYS HD2 H 1.654 0.020 2 57 . 5 LYS CE C 42.155 0.400 1 58 . 5 LYS HE2 H 2.777 0.020 2 59 . 5 LYS C C 175.430 0.400 1 60 . 6 VAL N N 120.650 0.400 1 61 . 6 VAL H H 9.212 0.020 1 62 . 6 VAL CA C 59.730 0.400 1 63 . 6 VAL HA H 5.002 0.020 1 64 . 6 VAL CB C 34.413 0.400 1 65 . 6 VAL HB H 1.807 0.020 1 66 . 6 VAL HG1 H 0.708 0.020 2 67 . 6 VAL HG2 H 0.707 0.020 2 68 . 6 VAL CG1 C 20.585 0.400 1 69 . 6 VAL CG2 C 20.596 0.400 1 70 . 6 VAL C C 175.550 0.400 1 71 . 7 GLN N N 126.692 0.400 1 72 . 7 GLN H H 8.845 0.020 1 73 . 7 GLN CA C 54.402 0.400 1 74 . 7 GLN HA H 4.393 0.020 1 75 . 7 GLN CB C 28.811 0.400 1 76 . 7 GLN HB2 H 1.813 0.020 2 77 . 7 GLN HB3 H 1.630 0.020 2 78 . 7 GLN CG C 34.551 0.400 1 79 . 7 GLN HG2 H 2.236 0.020 2 80 . 7 GLN NE2 N 115.110 0.400 1 81 . 7 GLN HE21 H 7.495 0.020 2 82 . 7 GLN HE22 H 6.151 0.020 2 83 . 7 GLN C C 174.240 0.400 1 84 . 8 VAL N N 132.714 0.400 1 85 . 8 VAL H H 8.649 0.020 1 86 . 8 VAL CA C 60.492 0.400 1 87 . 8 VAL HA H 4.361 0.020 1 88 . 8 VAL CB C 32.642 0.400 1 89 . 8 VAL HB H 2.462 0.020 1 90 . 8 VAL HG1 H 1.378 0.020 2 91 . 8 VAL HG2 H 0.815 0.020 2 92 . 8 VAL CG1 C 22.217 0.400 1 93 . 8 VAL CG2 C 26.524 0.400 1 94 . 8 VAL C C 174.560 0.400 1 95 . 9 PRO CD C 50.185 0.400 1 96 . 9 PRO CA C 62.745 0.400 1 97 . 9 PRO HA H 4.658 0.020 1 98 . 9 PRO CB C 32.719 0.400 1 99 . 9 PRO HB2 H 1.810 0.020 2 100 . 9 PRO HB3 H 2.470 0.020 2 101 . 9 PRO CG C 27.448 0.400 1 102 . 9 PRO HG2 H 2.096 0.020 2 103 . 9 PRO HG3 H 1.820 0.020 2 104 . 9 PRO HD2 H 3.597 0.020 2 105 . 9 PRO HD3 H 3.993 0.020 2 106 . 9 PRO C C 175.210 0.400 1 107 . 10 ASN N N 119.412 0.400 1 108 . 10 ASN H H 8.818 0.020 1 109 . 10 ASN CA C 52.102 0.400 1 110 . 10 ASN HA H 4.657 0.020 1 111 . 10 ASN CB C 38.338 0.400 1 112 . 10 ASN HB2 H 2.305 0.020 2 113 . 10 ASN HB3 H 3.101 0.020 2 114 . 10 ASN ND2 N 110.850 0.400 1 115 . 10 ASN HD21 H 6.778 0.020 2 116 . 10 ASN HD22 H 7.513 0.020 2 117 . 10 ASN C C 174.790 0.400 1 118 . 11 MET N N 125.242 0.400 1 119 . 11 MET H H 8.331 0.020 1 120 . 11 MET CA C 54.150 0.400 1 121 . 11 MET HA H 4.775 0.020 1 122 . 11 MET CB C 33.997 0.400 1 123 . 11 MET HB2 H 1.984 0.020 2 124 . 11 MET HB3 H 2.305 0.020 2 125 . 11 MET CG C 32.637 0.400 1 126 . 11 MET HG2 H 2.428 0.020 2 127 . 11 MET HG3 H 2.588 0.020 2 128 . 11 MET HE H 2.168 0.020 1 129 . 11 MET CE C 17.234 0.400 1 130 . 11 MET C C 176.410 0.400 1 131 . 12 GLN N N 123.780 0.400 1 132 . 12 GLN H H 8.925 0.020 1 133 . 12 GLN CA C 58.103 0.400 1 134 . 12 GLN HA H 4.067 0.020 1 135 . 12 GLN CB C 28.266 0.400 1 136 . 12 GLN HB2 H 2.017 0.020 2 137 . 12 GLN HB3 H 2.128 0.020 2 138 . 12 GLN CG C 34.056 0.400 1 139 . 12 GLN HG3 H 2.454 0.020 2 140 . 12 GLN NE2 N 113.554 0.400 1 141 . 12 GLN HE21 H 7.044 0.020 2 142 . 12 GLN HE22 H 7.613 0.020 2 143 . 12 GLN C C 176.100 0.400 1 144 . 13 ASP N N 116.211 0.400 1 145 . 13 ASP H H 9.051 0.020 1 146 . 13 ASP CA C 54.822 0.400 1 147 . 13 ASP HA H 4.463 0.020 1 148 . 13 ASP CB C 39.734 0.400 1 149 . 13 ASP HB2 H 2.726 0.020 2 150 . 13 ASP C C 176.550 0.400 1 151 . 14 LYS N N 120.113 0.400 1 152 . 14 LYS H H 7.505 0.020 1 153 . 14 LYS CA C 54.002 0.400 1 154 . 14 LYS HA H 4.483 0.020 1 155 . 14 LYS CB C 30.799 0.400 1 156 . 14 LYS HB2 H 1.900 0.020 2 157 . 14 LYS HB3 H 1.666 0.020 2 158 . 14 LYS CG C 24.149 0.400 1 159 . 14 LYS HG2 H 1.366 0.020 2 160 . 14 LYS CD C 28.151 0.400 1 161 . 14 LYS HD3 H 1.462 0.020 2 162 . 14 LYS CE C 42.149 0.400 1 163 . 14 LYS HE2 H 2.742 0.020 2 164 . 14 LYS C C 176.870 0.400 1 165 . 15 THR N N 112.275 0.400 1 166 . 15 THR H H 7.620 0.020 1 167 . 15 THR CA C 62.894 0.400 1 168 . 15 THR HA H 4.168 0.020 1 169 . 15 THR CB C 69.566 0.400 1 170 . 15 THR HB H 4.141 0.020 1 171 . 15 THR HG2 H 1.230 0.020 1 172 . 15 THR CG2 C 21.091 0.400 1 173 . 16 GLU N N 119.730 0.400 1 174 . 16 GLU H H 8.824 0.020 1 175 . 16 GLU CA C 56.987 0.400 1 176 . 16 GLU HA H 4.165 0.020 1 177 . 16 GLU CB C 29.093 0.400 1 178 . 16 GLU HB2 H 1.757 0.020 2 179 . 16 GLU HB3 H 1.407 0.020 2 180 . 16 GLU CG C 35.475 0.400 1 181 . 16 GLU HG2 H 1.770 0.020 2 182 . 16 GLU HG3 H 1.552 0.020 2 183 . 16 GLU C C 175.880 0.400 1 184 . 17 TRP N N 120.468 0.400 1 185 . 17 TRP H H 7.819 0.020 1 186 . 17 TRP CA C 53.391 0.400 1 187 . 17 TRP HA H 5.432 0.020 1 188 . 17 TRP CB C 31.510 0.400 1 189 . 17 TRP HB3 H 3.083 0.020 2 190 . 17 TRP CD1 C 125.670 0.400 1 191 . 17 TRP NE1 N 130.593 0.400 1 192 . 17 TRP HD1 H 7.012 0.020 1 193 . 17 TRP CZ3 C 120.490 0.400 1 194 . 17 TRP CZ2 C 114.630 0.400 1 195 . 17 TRP HE1 H 10.476 0.020 1 196 . 17 TRP HZ3 H 7.026 0.020 1 197 . 17 TRP CH2 C 123.940 0.400 1 198 . 17 TRP HZ2 H 7.470 0.020 1 199 . 17 TRP HH2 H 7.192 0.020 1 200 . 17 TRP C C 175.150 0.400 1 201 . 18 LYS N N 121.470 0.400 1 202 . 18 LYS H H 8.963 0.020 1 203 . 18 LYS CA C 54.490 0.400 1 204 . 18 LYS HA H 4.580 0.020 1 205 . 18 LYS CB C 30.879 0.400 1 206 . 18 LYS HB2 H 1.883 0.020 2 207 . 18 LYS HB3 H 1.726 0.020 2 208 . 18 LYS CG C 24.475 0.400 1 209 . 18 LYS HG2 H 1.400 0.020 2 210 . 18 LYS HG3 H 1.487 0.020 2 211 . 18 LYS CD C 29.423 0.400 1 212 . 18 LYS HD2 H 1.719 0.020 2 213 . 18 LYS HD3 H 1.483 0.020 2 214 . 18 LYS CE C 42.273 0.400 1 215 . 18 LYS HE2 H 2.989 0.020 2 216 . 18 LYS C C 174.970 0.400 1 217 . 19 LEU N N 123.538 0.400 1 218 . 19 LEU H H 8.102 0.020 1 219 . 19 LEU CA C 52.870 0.400 1 220 . 19 LEU HA H 4.780 0.020 1 221 . 19 LEU CB C 39.129 0.400 1 222 . 19 LEU HB2 H 2.210 0.020 2 223 . 19 LEU HB3 H 1.374 0.020 2 224 . 19 LEU CG C 27.037 0.400 1 225 . 19 LEU HG H 1.866 0.020 1 226 . 19 LEU HD1 H 0.855 0.020 1 227 . 19 LEU HD2 H 0.855 0.020 1 228 . 19 LEU CD1 C 23.098 0.400 1 229 . 19 LEU CD2 C 24.446 0.400 1 230 . 19 LEU C C 175.920 0.400 1 231 . 20 ASN N N 120.710 0.400 1 232 . 20 ASN H H 8.405 0.020 1 233 . 20 ASN CA C 51.993 0.400 1 234 . 20 ASN HA H 5.262 0.020 1 235 . 20 ASN CB C 40.220 0.400 1 236 . 20 ASN HB2 H 3.049 0.020 2 237 . 20 ASN HB3 H 2.428 0.020 2 238 . 20 ASN ND2 N 111.383 0.400 1 239 . 20 ASN HD21 H 7.465 0.020 2 240 . 20 ASN HD22 H 6.971 0.020 2 241 . 20 ASN C C 176.620 0.400 1 242 . 21 GLY N N 108.620 0.400 1 243 . 21 GLY H H 7.849 0.020 1 244 . 21 GLY CA C 46.010 0.400 1 245 . 21 GLY HA2 H 3.884 0.020 2 246 . 21 GLY HA3 H 3.994 0.020 2 247 . 21 GLY C C 173.940 0.400 1 248 . 22 GLN N N 124.237 0.400 1 249 . 22 GLN H H 10.160 0.020 1 250 . 22 GLN CA C 55.281 0.400 1 251 . 22 GLN HA H 4.330 0.020 1 252 . 22 GLN CB C 28.543 0.400 1 253 . 22 GLN HB2 H 2.028 0.020 2 254 . 22 GLN CG C 32.595 0.400 1 255 . 22 GLN HG2 H 2.031 0.020 2 256 . 22 GLN HG3 H 2.478 0.020 2 257 . 22 GLN NE2 N 110.507 0.400 1 258 . 22 GLN HE21 H 7.585 0.020 2 259 . 22 GLN HE22 H 7.795 0.020 2 260 . 22 GLN C C 172.600 0.400 1 261 . 23 VAL N N 119.067 0.400 1 262 . 23 VAL H H 8.157 0.020 1 263 . 23 VAL CA C 60.920 0.400 1 264 . 23 VAL HA H 4.797 0.020 1 265 . 23 VAL CB C 32.763 0.400 1 266 . 23 VAL HB H 1.799 0.020 1 267 . 23 VAL HG1 H 0.845 0.020 2 268 . 23 VAL HG2 H 0.649 0.020 2 269 . 23 VAL CG1 C 21.283 0.400 1 270 . 23 VAL C C 176.970 0.400 1 271 . 24 LEU N N 128.520 0.400 1 272 . 24 LEU H H 8.918 0.020 1 273 . 24 LEU CA C 52.743 0.400 1 274 . 24 LEU HA H 4.402 0.020 1 275 . 24 LEU CB C 43.601 0.400 1 276 . 24 LEU HB2 H 1.315 0.020 2 277 . 24 LEU HB3 H 0.969 0.020 2 278 . 24 LEU CG C 26.662 0.400 1 279 . 24 LEU HG H 1.517 0.020 1 280 . 24 LEU HD2 H 0.848 0.020 2 281 . 24 LEU CD2 C 22.686 0.400 1 282 . 24 LEU C C 175.090 0.400 1 283 . 25 VAL N N 120.020 0.400 1 284 . 25 VAL H H 7.876 0.020 1 285 . 25 VAL CA C 60.800 0.400 1 286 . 25 VAL HA H 4.777 0.020 1 287 . 25 VAL CB C 33.423 0.400 1 288 . 25 VAL HB H 1.735 0.020 1 289 . 25 VAL HG1 H 0.709 0.020 2 290 . 25 VAL HG2 H 0.667 0.020 2 291 . 25 VAL CG1 C 20.571 0.400 1 292 . 25 VAL CG2 C 21.388 0.400 1 293 . 25 VAL C C 175.430 0.400 1 294 . 26 PHE N N 124.642 0.400 1 295 . 26 PHE H H 8.674 0.020 1 296 . 26 PHE CA C 54.400 0.400 1 297 . 26 PHE HA H 5.241 0.020 1 298 . 26 PHE CB C 42.323 0.400 1 299 . 26 PHE HB2 H 2.519 0.020 2 300 . 26 PHE HB3 H 3.141 0.020 2 301 . 26 PHE CD1 C 131.120 0.400 1 302 . 26 PHE HD1 H 7.068 0.020 1 303 . 26 PHE CE1 C 129.310 0.400 1 304 . 26 PHE HE1 H 6.818 0.020 1 305 . 26 PHE HE2 H 6.818 0.020 1 306 . 26 PHE HD2 H 7.068 0.020 1 307 . 26 PHE C C 174.100 0.400 1 308 . 27 THR N N 118.014 0.400 1 309 . 27 THR H H 8.633 0.020 1 310 . 27 THR CA C 61.218 0.400 1 311 . 27 THR HA H 5.419 0.020 1 312 . 27 THR CB C 69.940 0.400 1 313 . 27 THR HB H 3.879 0.020 1 314 . 27 THR HG2 H 0.990 0.020 1 315 . 27 THR CG2 C 21.604 0.400 1 316 . 27 THR C C 174.190 0.400 1 317 . 28 LEU N N 128.007 0.400 1 318 . 28 LEU H H 8.982 0.020 1 319 . 28 LEU CA C 52.685 0.400 1 320 . 28 LEU HA H 4.952 0.020 1 321 . 28 LEU CB C 44.460 0.400 1 322 . 28 LEU HB2 H 1.619 0.020 2 323 . 28 LEU CG C 26.999 0.400 1 324 . 28 LEU HG H 1.497 0.020 1 325 . 28 LEU HD1 H 0.839 0.020 2 326 . 28 LEU HD2 H 0.707 0.020 2 327 . 28 LEU CD1 C 23.770 0.400 1 328 . 28 LEU CD2 C 26.889 0.400 1 329 . 28 LEU C C 172.870 0.400 1 330 . 29 PRO CD C 50.219 0.400 1 331 . 29 PRO CA C 62.455 0.400 1 332 . 29 PRO HA H 4.383 0.020 1 333 . 29 PRO CB C 32.708 0.400 1 334 . 29 PRO HB2 H 2.204 0.020 2 335 . 29 PRO HB3 H 1.798 0.020 2 336 . 29 PRO CG C 27.466 0.400 1 337 . 29 PRO HG2 H 2.002 0.020 2 338 . 29 PRO HD2 H 3.867 0.020 2 339 . 29 PRO HD3 H 3.644 0.020 2 340 . 29 PRO C C 177.990 0.400 1 341 . 30 LEU N N 121.835 0.400 1 342 . 30 LEU H H 8.648 0.020 1 343 . 30 LEU CA C 57.114 0.400 1 344 . 30 LEU HA H 4.016 0.020 1 345 . 30 LEU CB C 43.279 0.400 1 346 . 30 LEU HB2 H 1.452 0.020 2 347 . 30 LEU HB3 H 1.796 0.020 2 348 . 30 LEU CG C 24.965 0.400 1 349 . 30 LEU HG H 1.445 0.020 1 350 . 30 LEU HD1 H 0.855 0.020 2 351 . 30 LEU HD2 H 0.741 0.020 2 352 . 30 LEU CD1 C 24.700 0.400 1 353 . 30 LEU CD2 C 24.333 0.400 1 354 . 30 LEU C C 176.190 0.400 1 355 . 31 THR N N 100.336 0.400 1 356 . 31 THR H H 6.993 0.020 1 357 . 31 THR CA C 61.165 0.400 1 358 . 31 THR HA H 4.105 0.020 1 359 . 31 THR CB C 69.094 0.400 1 360 . 31 THR HB H 4.468 0.020 1 361 . 31 THR HG2 H 1.200 0.020 1 362 . 31 THR CG2 C 22.122 0.400 1 363 . 31 THR C C 176.190 0.400 1 364 . 32 ASP N N 124.768 0.400 1 365 . 32 ASP H H 7.651 0.020 1 366 . 32 ASP CA C 55.154 0.400 1 367 . 32 ASP HA H 4.546 0.020 1 368 . 32 ASP CB C 40.372 0.400 1 369 . 32 ASP HB2 H 2.493 0.020 2 370 . 32 ASP HB3 H 2.886 0.020 2 371 . 32 ASP C C 175.380 0.400 1 372 . 33 GLN N N 115.353 0.400 1 373 . 33 GLN H H 7.873 0.020 1 374 . 33 GLN CA C 55.494 0.400 1 375 . 33 GLN HA H 4.430 0.020 1 376 . 33 GLN CB C 29.918 0.400 1 377 . 33 GLN HB2 H 1.881 0.020 2 378 . 33 GLN HB3 H 2.551 0.020 2 379 . 33 GLN CG C 35.027 0.400 1 380 . 33 GLN HG2 H 2.141 0.020 2 381 . 33 GLN HG3 H 2.412 0.020 2 382 . 33 GLN NE2 N 111.557 0.400 1 383 . 33 GLN HE21 H 7.430 0.020 2 384 . 33 GLN HE22 H 6.759 0.020 2 385 . 33 GLN C C 177.370 0.400 1 386 . 34 VAL N N 122.811 0.400 1 387 . 34 VAL H H 8.794 0.020 1 388 . 34 VAL CA C 66.116 0.400 1 389 . 34 VAL HA H 3.384 0.020 1 390 . 34 VAL CB C 31.220 0.400 1 391 . 34 VAL HB H 2.521 0.020 1 392 . 34 VAL HG1 H 0.711 0.020 2 393 . 34 VAL HG2 H 0.982 0.020 2 394 . 34 VAL CG1 C 21.667 0.400 1 395 . 34 VAL CG2 C 24.361 0.400 1 396 . 34 VAL C C 177.710 0.400 1 397 . 35 SER N N 113.583 0.400 1 398 . 35 SER H H 8.390 0.020 1 399 . 35 SER CA C 61.580 0.400 1 400 . 35 SER HA H 3.693 0.020 1 401 . 35 SER CB C 61.270 0.400 1 402 . 35 SER HB2 H 3.877 0.020 2 403 . 35 SER C C 176.440 0.400 1 404 . 36 VAL N N 123.524 0.400 1 405 . 36 VAL H H 8.086 0.020 1 406 . 36 VAL CA C 66.265 0.400 1 407 . 36 VAL HA H 3.546 0.020 1 408 . 36 VAL CB C 31.440 0.400 1 409 . 36 VAL HB H 2.149 0.020 1 410 . 36 VAL HG1 H 1.003 0.020 2 411 . 36 VAL HG2 H 0.887 0.020 2 412 . 36 VAL CG1 C 22.748 0.400 1 413 . 36 VAL CG2 C 20.918 0.400 1 414 . 36 VAL C C 178.510 0.400 1 415 . 37 ILE N N 118.668 0.400 1 416 . 37 ILE H H 7.776 0.020 1 417 . 37 ILE CA C 65.351 0.400 1 418 . 37 ILE HA H 3.133 0.020 1 419 . 37 ILE CB C 37.108 0.400 1 420 . 37 ILE HB H 1.987 0.020 1 421 . 37 ILE HG2 H 0.795 0.020 1 422 . 37 ILE CG2 C 17.528 0.400 1 423 . 37 ILE CG1 C 28.824 0.400 1 424 . 37 ILE HG12 H 0.717 0.020 2 425 . 37 ILE HG13 H 1.631 0.020 2 426 . 37 ILE HD1 H 0.714 0.020 1 427 . 37 ILE CD1 C 13.362 0.400 1 428 . 37 ILE C C 177.960 0.400 1 429 . 38 LYS N N 115.409 0.400 1 430 . 38 LYS H H 6.848 0.020 1 431 . 38 LYS CA C 58.920 0.400 1 432 . 38 LYS HA H 4.766 0.020 1 433 . 38 LYS CB C 33.038 0.400 1 434 . 38 LYS HB2 H 2.002 0.020 2 435 . 38 LYS HB3 H 1.402 0.020 2 436 . 38 LYS CG C 26.590 0.400 1 437 . 38 LYS HG2 H 1.231 0.020 2 438 . 38 LYS CD C 29.549 0.400 1 439 . 38 LYS HD2 H 1.619 0.020 2 440 . 38 LYS CE C 42.180 0.400 1 441 . 38 LYS HE2 H 2.757 0.020 2 442 . 38 LYS HE3 H 2.569 0.020 2 443 . 38 LYS C C 180.300 0.400 1 444 . 39 VAL N N 121.426 0.400 1 445 . 39 VAL H H 7.427 0.020 1 446 . 39 VAL CA C 66.617 0.400 1 447 . 39 VAL HA H 3.672 0.020 1 448 . 39 VAL CB C 31.300 0.400 1 449 . 39 VAL HB H 2.255 0.020 1 450 . 39 VAL HG1 H 0.896 0.020 2 451 . 39 VAL HG2 H 0.992 0.020 2 452 . 39 VAL CG1 C 20.907 0.400 1 453 . 39 VAL CG2 C 22.142 0.400 1 454 . 39 VAL C C 178.980 0.400 1 455 . 40 LYS N N 119.809 0.400 1 456 . 40 LYS H H 7.769 0.020 1 457 . 40 LYS CA C 58.181 0.400 1 458 . 40 LYS HA H 3.867 0.020 1 459 . 40 LYS CB C 29.707 0.400 1 460 . 40 LYS HB2 H 1.086 0.020 2 461 . 40 LYS HB3 H 0.649 0.020 2 462 . 40 LYS CG C 24.519 0.400 1 463 . 40 LYS HG2 H 0.978 0.020 2 464 . 40 LYS CD C 28.050 0.400 1 465 . 40 LYS HD2 H 1.294 0.020 2 466 . 40 LYS CE C 42.069 0.400 1 467 . 40 LYS HE2 H 2.628 0.020 2 468 . 40 LYS C C 180.500 0.400 1 469 . 41 ILE N N 121.281 0.400 1 470 . 41 ILE H H 8.708 0.020 1 471 . 41 ILE CA C 66.267 0.400 1 472 . 41 ILE HA H 3.582 0.020 1 473 . 41 ILE CB C 37.238 0.400 1 474 . 41 ILE HB H 2.218 0.020 1 475 . 41 ILE HG2 H 0.688 0.020 1 476 . 41 ILE CG2 C 18.515 0.400 1 477 . 41 ILE CG1 C 30.143 0.400 1 478 . 41 ILE HG12 H 0.765 0.020 2 479 . 41 ILE HG13 H 2.110 0.020 2 480 . 41 ILE HD1 H 0.905 0.020 1 481 . 41 ILE CD1 C 16.856 0.400 1 482 . 41 ILE C C 179.900 0.400 1 483 . 42 HIS N N 126.817 0.400 1 484 . 42 HIS H H 8.670 0.020 1 485 . 42 HIS CA C 59.486 0.400 1 486 . 42 HIS HA H 4.266 0.020 1 487 . 42 HIS CB C 30.455 0.400 1 488 . 42 HIS HB2 H 3.078 0.020 2 489 . 42 HIS HB3 H 3.387 0.020 2 490 . 42 HIS C C 178.960 0.400 1 491 . 43 GLU N N 121.154 0.400 1 492 . 43 GLU H H 8.295 0.020 1 493 . 43 GLU CA C 59.359 0.400 1 494 . 43 GLU HA H 3.664 0.020 1 495 . 43 GLU CB C 29.535 0.400 1 496 . 43 GLU HB2 H 2.020 0.020 2 497 . 43 GLU HB3 H 2.153 0.020 2 498 . 43 GLU CG C 36.211 0.400 1 499 . 43 GLU HG2 H 2.457 0.020 2 500 . 43 GLU HG3 H 2.246 0.020 2 501 . 43 GLU C C 177.760 0.400 1 502 . 44 ALA N N 116.765 0.400 1 503 . 44 ALA H H 7.607 0.020 1 504 . 44 ALA CA C 54.219 0.400 1 505 . 44 ALA HA H 4.418 0.020 1 506 . 44 ALA HB H 1.694 0.020 1 507 . 44 ALA CB C 21.166 0.400 1 508 . 44 ALA C C 179.760 0.400 1 509 . 45 THR N N 104.684 0.400 1 510 . 45 THR H H 8.319 0.020 1 511 . 45 THR CA C 62.360 0.400 1 512 . 45 THR HA H 4.736 0.020 1 513 . 45 THR CB C 73.745 0.400 1 514 . 45 THR HB H 4.087 0.020 1 515 . 45 THR HG2 H 1.194 0.020 1 516 . 45 THR CG2 C 21.090 0.400 1 517 . 45 THR C C 175.330 0.400 1 518 . 46 GLY N N 112.323 0.400 1 519 . 46 GLY H H 8.504 0.020 1 520 . 46 GLY CA C 45.107 0.400 1 521 . 46 GLY HA2 H 4.587 0.020 2 522 . 46 GLY HA3 H 3.534 0.020 2 523 . 46 GLY C C 172.760 0.400 1 524 . 47 MET N N 123.524 0.400 1 525 . 47 MET H H 7.647 0.020 1 526 . 47 MET CA C 53.436 0.400 1 527 . 47 MET HA H 2.627 0.020 1 528 . 47 MET CB C 33.825 0.400 1 529 . 47 MET HB2 H 0.882 0.020 2 530 . 47 MET HB3 H 1.391 0.020 2 531 . 47 MET CG C 30.501 0.400 1 532 . 47 MET HG2 H 1.550 0.020 2 533 . 47 MET HG3 H 0.506 0.020 2 534 . 47 MET HE H 1.618 0.020 1 535 . 47 MET CE C 17.772 0.400 1 536 . 47 MET C C 172.540 0.400 1 537 . 48 PRO CD C 50.428 0.400 1 538 . 48 PRO CA C 62.572 0.400 1 539 . 48 PRO HA H 3.550 0.020 1 540 . 48 PRO CB C 32.548 0.400 1 541 . 48 PRO HB2 H 2.162 0.020 2 542 . 48 PRO HB3 H 1.637 0.020 2 543 . 48 PRO CG C 27.461 0.400 1 544 . 48 PRO HG2 H 1.980 0.020 2 545 . 48 PRO HD2 H 2.821 0.020 2 546 . 48 PRO HD3 H 4.233 0.020 2 547 . 48 PRO C C 177.650 0.400 1 548 . 49 ALA N N 125.239 0.400 1 549 . 49 ALA H H 8.576 0.020 1 550 . 49 ALA CA C 55.440 0.400 1 551 . 49 ALA HA H 3.892 0.020 1 552 . 49 ALA HB H 1.185 0.020 1 553 . 49 ALA CB C 18.323 0.400 1 554 . 49 ALA C C 180.490 0.400 1 555 . 50 GLY N N 103.120 0.400 1 556 . 50 GLY H H 8.674 0.020 1 557 . 50 GLY CA C 46.129 0.400 1 558 . 50 GLY HA3 H 3.885 0.020 2 559 . 50 GLY C C 174.410 0.400 1 560 . 51 LYS N N 116.185 0.400 1 561 . 51 LYS H H 7.458 0.020 1 562 . 51 LYS CA C 54.474 0.400 1 563 . 51 LYS HA H 4.441 0.020 1 564 . 51 LYS CB C 33.026 0.400 1 565 . 51 LYS HB2 H 1.960 0.020 2 566 . 51 LYS HB3 H 1.401 0.020 2 567 . 51 LYS CG C 24.924 0.400 1 568 . 51 LYS HG3 H 1.445 0.020 2 569 . 51 LYS CD C 29.061 0.400 1 570 . 51 LYS HD2 H 1.650 0.020 2 571 . 51 LYS HD3 H 1.406 0.020 2 572 . 51 LYS CE C 42.371 0.400 1 573 . 51 LYS HE2 H 3.176 0.020 2 574 . 51 LYS HE3 H 3.036 0.020 2 575 . 51 LYS C C 175.140 0.400 1 576 . 52 GLN N N 119.212 0.400 1 577 . 52 GLN H H 7.242 0.020 1 578 . 52 GLN CA C 56.244 0.400 1 579 . 52 GLN HA H 4.257 0.020 1 580 . 52 GLN CB C 31.350 0.400 1 581 . 52 GLN HB3 H 1.799 0.020 2 582 . 52 GLN CG C 31.887 0.400 1 583 . 52 GLN HG2 H 2.160 0.020 2 584 . 52 GLN NE2 N 103.320 0.400 1 585 . 52 GLN HE21 H 6.050 0.020 2 586 . 52 GLN HE22 H 6.370 0.020 2 587 . 52 GLN C C 175.830 0.400 1 588 . 53 LYS N N 121.986 0.400 1 589 . 53 LYS H H 8.665 0.020 1 590 . 53 LYS CA C 55.098 0.400 1 591 . 53 LYS HA H 4.626 0.020 1 592 . 53 LYS CB C 35.478 0.400 1 593 . 53 LYS HB2 H 1.294 0.020 2 594 . 53 LYS HB3 H 1.573 0.020 2 595 . 53 LYS HG2 H 1.214 0.020 2 596 . 53 LYS HG3 H 1.136 0.020 2 597 . 53 LYS CD C 29.676 0.400 1 598 . 53 LYS HD2 H 1.325 0.020 2 599 . 53 LYS CE C 41.323 0.400 1 600 . 53 LYS HE2 H 2.295 0.020 2 601 . 53 LYS HE3 H 2.452 0.020 2 602 . 53 LYS C C 174.540 0.400 1 603 . 54 LEU N N 123.810 0.400 1 604 . 54 LEU H H 8.629 0.020 1 605 . 54 LEU CA C 53.317 0.400 1 606 . 54 LEU HA H 5.278 0.020 1 607 . 54 LEU CB C 43.592 0.400 1 608 . 54 LEU HB2 H 1.774 0.020 2 609 . 54 LEU HB3 H 1.029 0.020 2 610 . 54 LEU HG H 1.452 0.020 1 611 . 54 LEU HD1 H 0.723 0.020 2 612 . 54 LEU HD2 H 0.711 0.020 2 613 . 54 LEU CD1 C 22.400 0.400 1 614 . 54 LEU CD2 C 26.419 0.400 1 615 . 54 LEU C C 175.460 0.400 1 616 . 55 GLN N N 122.921 0.400 1 617 . 55 GLN H H 8.869 0.020 1 618 . 55 GLN CA C 54.045 0.400 1 619 . 55 GLN HA H 5.099 0.020 1 620 . 55 GLN CB C 33.117 0.400 1 621 . 55 GLN HB2 H 1.677 0.020 2 622 . 55 GLN HB3 H 1.924 0.020 2 623 . 55 GLN CG C 34.041 0.400 1 624 . 55 GLN HG2 H 1.620 0.020 2 625 . 55 GLN HG3 H 1.380 0.020 2 626 . 55 GLN NE2 N 110.362 0.400 1 627 . 55 GLN HE21 H 6.340 0.020 2 628 . 55 GLN HE22 H 6.549 0.020 2 629 . 55 GLN C C 173.660 0.400 1 630 . 56 TYR N N 126.882 0.400 1 631 . 56 TYR H H 9.115 0.020 1 632 . 56 TYR CA C 55.812 0.400 1 633 . 56 TYR HA H 5.113 0.020 1 634 . 56 TYR CB C 42.067 0.400 1 635 . 56 TYR HB2 H 2.776 0.020 2 636 . 56 TYR HB3 H 2.560 0.020 2 637 . 56 TYR CD1 C 133.080 0.400 1 638 . 56 TYR HD1 H 7.111 0.020 1 639 . 56 TYR CE1 C 119.240 0.400 1 640 . 56 TYR HE1 H 6.999 0.020 1 641 . 56 TYR HE2 H 6.999 0.020 1 642 . 56 TYR HD2 H 7.111 0.020 1 643 . 56 TYR C C 173.530 0.400 1 644 . 57 GLU N N 126.323 0.400 1 645 . 57 GLU H H 9.336 0.020 1 646 . 57 GLU CA C 56.605 0.400 1 647 . 57 GLU HA H 3.532 0.020 1 648 . 57 GLU CB C 27.126 0.400 1 649 . 57 GLU HB2 H 1.871 0.020 2 650 . 57 GLU CG C 35.388 0.400 1 651 . 57 GLU HG2 H 1.344 0.020 2 652 . 57 GLU HG3 H 1.526 0.020 2 653 . 57 GLU C C 176.250 0.400 1 654 . 58 GLY N N 102.987 0.400 1 655 . 58 GLY H H 8.433 0.020 1 656 . 58 GLY CA C 45.150 0.400 1 657 . 58 GLY HA2 H 3.307 0.020 2 658 . 58 GLY HA3 H 4.000 0.020 2 659 . 58 GLY C C 173.780 0.400 1 660 . 59 ILE N N 120.986 0.400 1 661 . 59 ILE H H 8.020 0.020 1 662 . 59 ILE CA C 59.359 0.400 1 663 . 59 ILE HA H 4.203 0.020 1 664 . 59 ILE CB C 40.105 0.400 1 665 . 59 ILE HB H 2.053 0.020 1 666 . 59 ILE HG2 H 0.911 0.020 1 667 . 59 ILE CG2 C 17.751 0.400 1 668 . 59 ILE CG1 C 26.773 0.400 1 669 . 59 ILE HG12 H 1.160 0.020 2 670 . 59 ILE HG13 H 1.511 0.020 2 671 . 59 ILE HD1 H 0.974 0.020 1 672 . 59 ILE CD1 C 13.172 0.400 1 673 . 59 ILE C C 175.980 0.400 1 674 . 60 PHE N N 125.689 0.400 1 675 . 60 PHE H H 8.868 0.020 1 676 . 60 PHE CA C 57.684 0.400 1 677 . 60 PHE HA H 5.161 0.020 1 678 . 60 PHE CB C 36.826 0.400 1 679 . 60 PHE HB2 H 2.939 0.020 2 680 . 60 PHE HB3 H 3.156 0.020 2 681 . 60 PHE CD1 C 131.440 0.400 1 682 . 60 PHE HD1 H 7.263 0.020 1 683 . 60 PHE HD2 H 7.263 0.020 1 684 . 60 PHE C C 176.210 0.400 1 685 . 61 ILE N N 119.392 0.400 1 686 . 61 ILE H H 7.375 0.020 1 687 . 61 ILE CA C 61.786 0.400 1 688 . 61 ILE HA H 4.042 0.020 1 689 . 61 ILE CB C 39.349 0.400 1 690 . 61 ILE HB H 1.436 0.020 1 691 . 61 ILE HG2 H 0.213 0.020 1 692 . 61 ILE CG2 C 18.443 0.400 1 693 . 61 ILE CG1 C 24.305 0.400 1 694 . 61 ILE HG12 H 0.835 0.020 2 695 . 61 ILE HD1 H 0.478 0.020 1 696 . 61 ILE CD1 C 13.935 0.400 1 697 . 61 ILE C C 174.950 0.400 1 698 . 62 LYS N N 122.548 0.400 1 699 . 62 LYS H H 8.270 0.020 1 700 . 62 LYS CA C 55.985 0.400 1 701 . 62 LYS HA H 4.544 0.020 1 702 . 62 LYS CB C 34.449 0.400 1 703 . 62 LYS HB2 H 1.767 0.020 2 704 . 62 LYS HB3 H 1.931 0.020 2 705 . 62 LYS CG C 24.984 0.400 1 706 . 62 LYS HG2 H 1.444 0.020 2 707 . 62 LYS HG3 H 1.615 0.020 2 708 . 62 LYS CD C 32.088 0.400 1 709 . 62 LYS HD2 H 2.246 0.020 2 710 . 62 LYS HD3 H 1.932 0.020 2 711 . 62 LYS CE C 42.250 0.400 1 712 . 62 LYS HE2 H 3.033 0.020 2 713 . 62 LYS C C 176.760 0.400 1 714 . 63 ASP N N 121.448 0.400 1 715 . 63 ASP H H 8.380 0.020 1 716 . 63 ASP CA C 57.202 0.400 1 717 . 63 ASP HA H 4.116 0.020 1 718 . 63 ASP CB C 41.459 0.400 1 719 . 63 ASP HB2 H 2.513 0.020 2 720 . 63 ASP HB3 H 2.600 0.020 2 721 . 63 ASP C C 175.830 0.400 1 722 . 64 SER N N 106.374 0.400 1 723 . 64 SER H H 7.487 0.020 1 724 . 64 SER CA C 58.100 0.400 1 725 . 64 SER HA H 4.348 0.020 1 726 . 64 SER CB C 62.640 0.400 1 727 . 64 SER HB2 H 3.735 0.020 2 728 . 64 SER HB3 H 3.983 0.020 2 729 . 64 SER C C 175.020 0.400 1 730 . 65 ASN N N 120.368 0.400 1 731 . 65 ASN H H 7.493 0.020 1 732 . 65 ASN CA C 51.467 0.400 1 733 . 65 ASN HA H 4.945 0.020 1 734 . 65 ASN CB C 40.760 0.400 1 735 . 65 ASN HB2 H 2.754 0.020 2 736 . 65 ASN HB3 H 2.272 0.020 2 737 . 65 ASN ND2 N 112.162 0.400 1 738 . 65 ASN HD21 H 6.392 0.020 2 739 . 65 ASN HD22 H 6.829 0.020 2 740 . 65 ASN C C 173.770 0.400 1 741 . 66 SER N N 114.475 0.400 1 742 . 66 SER H H 8.315 0.020 1 743 . 66 SER CA C 56.601 0.400 1 744 . 66 SER HA H 5.211 0.020 1 745 . 66 SER CB C 65.623 0.400 1 746 . 66 SER HB2 H 3.870 0.020 2 747 . 66 SER HB3 H 4.343 0.020 2 748 . 66 SER C C 174.890 0.400 1 749 . 67 LEU N N 119.074 0.400 1 750 . 67 LEU H H 8.113 0.020 1 751 . 67 LEU CA C 59.960 0.400 1 752 . 67 LEU HA H 4.074 0.020 1 753 . 67 LEU CB C 40.386 0.400 1 754 . 67 LEU HB2 H 1.593 0.020 2 755 . 67 LEU HB3 H 1.996 0.020 2 756 . 67 LEU CG C 28.692 0.400 1 757 . 67 LEU HG H 1.859 0.020 1 758 . 67 LEU HD1 H 0.733 0.020 2 759 . 67 LEU HD2 H 0.685 0.020 2 760 . 67 LEU CD1 C 25.073 0.400 1 761 . 67 LEU CD2 C 24.134 0.400 1 762 . 67 LEU C C 180.910 0.400 1 763 . 68 ALA N N 119.844 0.400 1 764 . 68 ALA H H 8.359 0.020 1 765 . 68 ALA CA C 54.390 0.400 1 766 . 68 ALA HA H 4.027 0.020 1 767 . 68 ALA HB H 1.351 0.020 1 768 . 68 ALA CB C 18.198 0.400 1 769 . 68 ALA C C 181.100 0.400 1 770 . 69 TYR N N 123.050 0.400 1 771 . 69 TYR H H 8.115 0.020 1 772 . 69 TYR CA C 61.309 0.400 1 773 . 69 TYR HA H 3.785 0.020 1 774 . 69 TYR CB C 37.991 0.400 1 775 . 69 TYR HB3 H 3.032 0.020 2 776 . 69 TYR CD1 C 133.000 0.400 1 777 . 69 TYR HD1 H 5.921 0.020 1 778 . 69 TYR CE1 C 118.030 0.400 1 779 . 69 TYR HE1 H 6.518 0.020 1 780 . 69 TYR HE2 H 6.518 0.020 1 781 . 69 TYR HD2 H 5.921 0.020 1 782 . 69 TYR C C 176.600 0.400 1 783 . 70 TYR N N 113.139 0.400 1 784 . 70 TYR H H 6.993 0.020 1 785 . 70 TYR CA C 58.820 0.400 1 786 . 70 TYR HA H 4.381 0.020 1 787 . 70 TYR CB C 39.060 0.400 1 788 . 70 TYR HB2 H 2.534 0.020 2 789 . 70 TYR HB3 H 3.631 0.020 2 790 . 70 TYR C C 174.050 0.400 1 791 . 71 ASN N N 115.889 0.400 1 792 . 71 ASN H H 8.379 0.020 1 793 . 71 ASN CA C 53.857 0.400 1 794 . 71 ASN HA H 4.360 0.020 1 795 . 71 ASN CB C 37.025 0.400 1 796 . 71 ASN HB2 H 3.039 0.020 2 797 . 71 ASN HB3 H 2.770 0.020 2 798 . 71 ASN ND2 N 113.114 0.400 1 799 . 71 ASN HD21 H 6.749 0.020 2 800 . 71 ASN HD22 H 7.551 0.020 2 801 . 71 ASN C C 174.750 0.400 1 802 . 72 MET N N 114.780 0.400 1 803 . 72 MET H H 6.800 0.020 1 804 . 72 MET CA C 58.217 0.400 1 805 . 72 MET HA H 3.995 0.020 1 806 . 72 MET CB C 32.823 0.400 1 807 . 72 MET HB2 H 1.443 0.020 2 808 . 72 MET HB3 H 1.459 0.020 2 809 . 72 MET CG C 33.511 0.400 1 810 . 72 MET HG2 H 1.754 0.020 2 811 . 72 MET HG3 H 2.274 0.020 2 812 . 72 MET HE H 1.245 0.020 1 813 . 72 MET CE C 16.884 0.400 1 814 . 72 MET C C 173.490 0.400 1 815 . 73 ALA N N 122.684 0.400 1 816 . 73 ALA H H 7.499 0.020 1 817 . 73 ALA CA C 49.839 0.400 1 818 . 73 ALA HA H 4.543 0.020 1 819 . 73 ALA HB H 1.396 0.020 1 820 . 73 ALA CB C 22.065 0.400 1 821 . 73 ALA C C 175.820 0.400 1 822 . 74 ASN N N 115.705 0.400 1 823 . 74 ASN H H 8.372 0.020 1 824 . 74 ASN CA C 54.990 0.400 1 825 . 74 ASN HA H 4.698 0.020 1 826 . 74 ASN CB C 38.570 0.400 1 827 . 74 ASN HB2 H 2.755 0.020 2 828 . 74 ASN ND2 N 114.059 0.400 1 829 . 74 ASN HD21 H 7.145 0.020 2 830 . 74 ASN HD22 H 7.692 0.020 2 831 . 74 ASN C C 177.530 0.400 1 832 . 75 GLY N N 113.421 0.400 1 833 . 75 GLY H H 9.363 0.020 1 834 . 75 GLY CA C 44.968 0.400 1 835 . 75 GLY HA2 H 4.242 0.020 2 836 . 75 GLY HA3 H 3.449 0.020 2 837 . 75 GLY C C 173.760 0.400 1 838 . 76 ALA N N 124.222 0.400 1 839 . 76 ALA H H 7.936 0.020 1 840 . 76 ALA CA C 53.216 0.400 1 841 . 76 ALA HA H 4.273 0.020 1 842 . 76 ALA HB H 1.577 0.020 1 843 . 76 ALA CB C 19.734 0.400 1 844 . 76 ALA C C 174.970 0.400 1 845 . 77 VAL N N 120.382 0.400 1 846 . 77 VAL H H 8.384 0.020 1 847 . 77 VAL CA C 61.500 0.400 1 848 . 77 VAL HA H 4.730 0.020 1 849 . 77 VAL CB C 33.315 0.400 1 850 . 77 VAL HB H 1.973 0.020 1 851 . 77 VAL HG1 H 0.540 0.020 2 852 . 77 VAL HG2 H 0.960 0.020 2 853 . 77 VAL CG1 C 20.834 0.400 1 854 . 77 VAL CG2 C 21.592 0.400 1 855 . 77 VAL C C 175.020 0.400 1 856 . 78 ILE N N 128.420 0.400 1 857 . 78 ILE H H 9.302 0.020 1 858 . 78 ILE CA C 59.010 0.400 1 859 . 78 ILE HA H 4.746 0.020 1 860 . 78 ILE CB C 40.043 0.400 1 861 . 78 ILE HB H 1.822 0.020 1 862 . 78 ILE HG2 H 0.822 0.020 1 863 . 78 ILE CG2 C 19.882 0.400 1 864 . 78 ILE CG1 C 28.944 0.400 1 865 . 78 ILE HG12 H 1.454 0.020 2 866 . 78 ILE HG13 H 1.059 0.020 2 867 . 78 ILE HD1 H 0.706 0.020 1 868 . 78 ILE CD1 C 13.882 0.400 1 869 . 78 ILE C C 174.790 0.400 1 870 . 79 HIS N N 126.339 0.400 1 871 . 79 HIS H H 9.421 0.020 1 872 . 79 HIS CA C 57.040 0.400 1 873 . 79 HIS HA H 4.673 0.020 1 874 . 79 HIS CB C 32.390 0.400 1 875 . 79 HIS HB2 H 2.948 0.020 2 876 . 79 HIS CD2 C 119.000 0.400 1 877 . 79 HIS HD2 H 6.970 0.020 1 878 . 79 HIS C C 174.700 0.400 1 879 . 80 LEU N N 125.995 0.400 1 880 . 80 LEU H H 7.742 0.020 1 881 . 80 LEU CA C 54.090 0.400 1 882 . 80 LEU HA H 4.940 0.020 1 883 . 80 LEU CB C 44.009 0.400 1 884 . 80 LEU HB2 H 2.021 0.020 2 885 . 80 LEU HB3 H 1.060 0.020 2 886 . 80 LEU CG C 26.518 0.400 1 887 . 80 LEU HG H 1.161 0.020 1 888 . 80 LEU HD1 H 0.975 0.020 2 889 . 80 LEU HD2 H 0.912 0.020 2 890 . 80 LEU CD1 C 22.904 0.400 1 891 . 80 LEU CD2 C 26.434 0.400 1 892 . 80 LEU C C 173.390 0.400 1 893 . 81 ALA N N 128.900 0.400 1 894 . 81 ALA H H 9.164 0.020 1 895 . 81 ALA CA C 50.000 0.400 1 896 . 81 ALA HA H 4.681 0.020 1 897 . 81 ALA HB H 1.382 0.020 1 898 . 81 ALA CB C 22.596 0.400 1 899 . 81 ALA C C 174.870 0.400 1 900 . 82 LEU N N 120.370 0.400 1 901 . 82 LEU H H 8.400 0.020 1 902 . 82 LEU CA C 54.736 0.400 1 903 . 82 LEU HA H 4.497 0.020 1 904 . 82 LEU CB C 43.156 0.400 1 905 . 82 LEU HB2 H 1.819 0.020 2 906 . 82 LEU HB3 H 1.337 0.020 2 907 . 82 LEU CG C 28.269 0.400 1 908 . 82 LEU HG H 1.651 0.020 1 909 . 82 LEU HD1 H 1.109 0.020 2 910 . 82 LEU HD2 H 1.037 0.020 2 911 . 82 LEU CD1 C 24.431 0.400 1 912 . 82 LEU CD2 C 26.055 0.400 1 913 . 82 LEU C C 176.850 0.400 1 914 . 83 LYS N N 126.074 0.400 1 915 . 83 LYS H H 8.408 0.020 1 916 . 83 LYS CA C 57.039 0.400 1 917 . 83 LYS HA H 3.992 0.020 1 918 . 83 LYS CB C 33.228 0.400 1 919 . 83 LYS HB2 H 1.316 0.020 2 920 . 83 LYS HB3 H 1.621 0.020 2 921 . 83 LYS CG C 25.222 0.400 1 922 . 83 LYS HG2 H 1.259 0.020 2 923 . 83 LYS CD C 29.378 0.400 1 924 . 83 LYS HD2 H 1.596 0.020 2 925 . 83 LYS CE C 42.029 0.400 1 926 . 83 LYS HE2 H 2.890 0.020 2 927 . 83 LYS C C 175.660 0.400 1 stop_ save_