data_11108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the thioredoxin domain of human Thioredoxin-like protein 2 ; _BMRB_accession_number 11108 _BMRB_flat_file_name bmr11108.str _Entry_type original _Submission_date 2010-02-18 _Accession_date 2010-02-22 _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 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 719 "13C chemical shifts" 554 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-18 original author . stop_ _Original_release_date 2011-02-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the thioredoxin domain of human Thioredoxin-like protein 2 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochio N. . . 2 Koshiba S. . . 3 Inoue M. . . 4 Kigawa T. . . 5 Yokoyama 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Thioredoxin-like protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Thioredoxin domain, residues 8-124' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Thioredoxin domain, residues 8-124' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GSSGSSGMAAGAAEAAVAAV EEVGSAGQFEELLRLKAKSL LVVHFWAPWAPQCAQMNEVM AELAKELPQVSFVKLEAEGV PEVSEKYEISSVPTFLFFKN SQKIDRLDGAHAPELTKKVQ RHASSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 ALA 10 ALA 11 GLY 12 ALA 13 ALA 14 GLU 15 ALA 16 ALA 17 VAL 18 ALA 19 ALA 20 VAL 21 GLU 22 GLU 23 VAL 24 GLY 25 SER 26 ALA 27 GLY 28 GLN 29 PHE 30 GLU 31 GLU 32 LEU 33 LEU 34 ARG 35 LEU 36 LYS 37 ALA 38 LYS 39 SER 40 LEU 41 LEU 42 VAL 43 VAL 44 HIS 45 PHE 46 TRP 47 ALA 48 PRO 49 TRP 50 ALA 51 PRO 52 GLN 53 CYS 54 ALA 55 GLN 56 MET 57 ASN 58 GLU 59 VAL 60 MET 61 ALA 62 GLU 63 LEU 64 ALA 65 LYS 66 GLU 67 LEU 68 PRO 69 GLN 70 VAL 71 SER 72 PHE 73 VAL 74 LYS 75 LEU 76 GLU 77 ALA 78 GLU 79 GLY 80 VAL 81 PRO 82 GLU 83 VAL 84 SER 85 GLU 86 LYS 87 TYR 88 GLU 89 ILE 90 SER 91 SER 92 VAL 93 PRO 94 THR 95 PHE 96 LEU 97 PHE 98 PHE 99 LYS 100 ASN 101 SER 102 GLN 103 LYS 104 ILE 105 ASP 106 ARG 107 LEU 108 ASP 109 GLY 110 ALA 111 HIS 112 ALA 113 PRO 114 GLU 115 LEU 116 THR 117 LYS 118 LYS 119 VAL 120 GLN 121 ARG 122 HIS 123 ALA 124 SER 125 SER 126 GLY 127 PRO 128 SER 129 SER 130 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2DIY "The Solution Structure Of The Thioredoxin Domain Of Human Thioredoxin-Like Protein 2" 100.00 130 100.00 100.00 3.43e-86 PDB 2WZ9 "Crystal Structure Of The Thioredoxin Domain Of Human Txnl2" 91.54 153 100.00 100.00 2.41e-78 DBJ BAG51059 "unnamed protein product [Homo sapiens]" 91.54 335 99.16 99.16 8.10e-75 DBJ BAG51067 "unnamed protein product [Homo sapiens]" 91.54 335 98.32 99.16 2.07e-74 DBJ BAG73204 "glutaredoxin 3 [synthetic construct]" 91.54 335 100.00 100.00 2.01e-75 EMBL CAA09375 "thioredoxin-like protein [Homo sapiens]" 91.54 335 99.16 99.16 1.25e-74 GB AAF28841 "PKCq-interacting protein PICOT [Homo sapiens]" 91.54 335 99.16 99.16 9.52e-75 GB AAF28844 "PKCq-interacting protein PICOT [Homo sapiens]" 91.54 335 100.00 100.00 2.01e-75 GB AAH05289 "Glutaredoxin 3 [Homo sapiens]" 91.54 335 100.00 100.00 2.01e-75 GB AAH14372 "GLRX3 protein, partial [Homo sapiens]" 56.15 289 100.00 100.00 9.94e-41 GB AIC50652 "GLRX3, partial [synthetic construct]" 91.54 335 100.00 100.00 2.01e-75 REF NP_001186797 "glutaredoxin-3 [Homo sapiens]" 91.54 335 100.00 100.00 2.01e-75 REF NP_006532 "glutaredoxin-3 [Homo sapiens]" 91.54 335 100.00 100.00 2.01e-75 REF XP_001090479 "PREDICTED: glutaredoxin-3-like isoform 2 [Macaca mulatta]" 91.54 335 98.32 99.16 8.19e-74 REF XP_002821331 "PREDICTED: glutaredoxin-3 isoform X1 [Pongo abelii]" 91.54 335 100.00 100.00 1.90e-75 REF XP_003275520 "PREDICTED: glutaredoxin-3 [Nomascus leucogenys]" 91.54 335 98.32 99.16 1.90e-74 SP O76003 "RecName: Full=Glutaredoxin-3; AltName: Full=PKC-interacting cousin of thioredoxin; Short=PICOT; AltName: Full=PKC-theta-interac" 91.54 335 100.00 100.00 2.01e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P050302-06 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.3mM Thioredoxin domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_KUJIRA _Saveframe_category software _Name Kujira _Version 0.955 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label $sample_1 save_ save_3D_13C-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $KUJIRA $CYANA stop_ loop_ _Experiment_label '3D 15N-SEPARATED NOESY' '3D 13C-SEPARATED NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Thioredoxin domain, residues 8-124' _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 6 6 SER HA H 4.461 0.030 1 2 6 6 SER HB2 H 3.889 0.030 2 3 6 6 SER C C 175.102 0.300 1 4 6 6 SER CA C 58.715 0.300 1 5 6 6 SER CB C 63.810 0.300 1 6 7 7 GLY H H 8.420 0.030 1 7 7 7 GLY HA2 H 3.945 0.030 1 8 7 7 GLY HA3 H 3.945 0.030 1 9 7 7 GLY C C 174.188 0.300 1 10 7 7 GLY CA C 45.377 0.300 1 11 7 7 GLY N N 110.674 0.300 1 12 8 8 MET H H 8.159 0.030 1 13 8 8 MET HA H 4.446 0.030 1 14 8 8 MET HB2 H 2.064 0.030 2 15 8 8 MET HB3 H 1.968 0.030 2 16 8 8 MET HE H 2.074 0.030 1 17 8 8 MET HG2 H 2.573 0.030 2 18 8 8 MET HG3 H 2.505 0.030 2 19 8 8 MET C C 176.108 0.300 1 20 8 8 MET CA C 55.430 0.300 1 21 8 8 MET CB C 32.992 0.300 1 22 8 8 MET CE C 16.845 0.300 1 23 8 8 MET CG C 31.985 0.300 1 24 8 8 MET N N 119.911 0.300 1 25 9 9 ALA H H 8.357 0.030 1 26 9 9 ALA HA H 4.273 0.030 1 27 9 9 ALA HB H 1.363 0.030 1 28 9 9 ALA C C 177.554 0.300 1 29 9 9 ALA CA C 52.610 0.300 1 30 9 9 ALA CB C 19.218 0.300 1 31 9 9 ALA N N 125.565 0.300 1 32 10 10 ALA H H 8.307 0.030 1 33 10 10 ALA HA H 4.260 0.030 1 34 10 10 ALA HB H 1.372 0.030 1 35 10 10 ALA C C 178.424 0.300 1 36 10 10 ALA CA C 52.758 0.300 1 37 10 10 ALA CB C 19.017 0.300 1 38 10 10 ALA N N 123.662 0.300 1 39 11 11 GLY H H 8.376 0.030 1 40 11 11 GLY HA2 H 3.926 0.030 1 41 11 11 GLY HA3 H 3.926 0.030 1 42 11 11 GLY C C 174.042 0.300 1 43 11 11 GLY CA C 45.245 0.300 1 44 11 11 GLY N N 108.520 0.300 1 45 12 12 ALA H H 8.089 0.030 1 46 12 12 ALA HA H 4.279 0.030 1 47 12 12 ALA HB H 1.391 0.030 1 48 12 12 ALA C C 177.779 0.300 1 49 12 12 ALA CA C 52.588 0.300 1 50 12 12 ALA CB C 19.394 0.300 1 51 12 12 ALA N N 123.835 0.300 1 52 13 13 ALA H H 8.323 0.030 1 53 13 13 ALA HA H 4.273 0.030 1 54 13 13 ALA HB H 1.381 0.030 1 55 13 13 ALA C C 178.016 0.300 1 56 13 13 ALA CA C 52.601 0.300 1 57 13 13 ALA CB C 19.051 0.300 1 58 13 13 ALA N N 123.228 0.300 1 59 14 14 GLU H H 8.316 0.030 1 60 14 14 GLU HA H 4.194 0.030 1 61 14 14 GLU HB2 H 2.023 0.030 2 62 14 14 GLU HB3 H 1.918 0.030 2 63 14 14 GLU HG2 H 2.245 0.030 2 64 14 14 GLU C C 176.355 0.300 1 65 14 14 GLU CA C 56.676 0.300 1 66 14 14 GLU CB C 30.217 0.300 1 67 14 14 GLU CG C 36.256 0.300 1 68 14 14 GLU N N 119.893 0.300 1 69 15 15 ALA H H 8.199 0.030 1 70 15 15 ALA HA H 4.269 0.030 1 71 15 15 ALA HB H 1.362 0.030 1 72 15 15 ALA C C 177.385 0.300 1 73 15 15 ALA CA C 52.397 0.300 1 74 15 15 ALA CB C 19.188 0.300 1 75 15 15 ALA N N 124.836 0.300 1 76 16 16 ALA H H 8.192 0.030 1 77 16 16 ALA HA H 4.276 0.030 1 78 16 16 ALA HB H 1.353 0.030 1 79 16 16 ALA C C 177.629 0.300 1 80 16 16 ALA CA C 52.443 0.300 1 81 16 16 ALA CB C 19.154 0.300 1 82 16 16 ALA N N 123.608 0.300 1 83 17 17 VAL H H 8.046 0.030 1 84 17 17 VAL HA H 4.048 0.030 1 85 17 17 VAL HB H 2.016 0.030 1 86 17 17 VAL HG1 H 0.912 0.030 1 87 17 17 VAL HG2 H 0.909 0.030 1 88 17 17 VAL C C 175.787 0.300 1 89 17 17 VAL CA C 62.025 0.300 1 90 17 17 VAL CB C 33.000 0.300 1 91 17 17 VAL CG1 C 20.673 0.300 2 92 17 17 VAL CG2 C 21.105 0.300 2 93 17 17 VAL N N 119.541 0.300 1 94 18 18 ALA H H 8.374 0.030 1 95 18 18 ALA HA H 4.289 0.030 1 96 18 18 ALA HB H 1.333 0.030 1 97 18 18 ALA C C 176.545 0.300 1 98 18 18 ALA CA C 52.279 0.300 1 99 18 18 ALA CB C 19.462 0.300 1 100 18 18 ALA N N 128.337 0.300 1 101 19 19 ALA H H 8.181 0.030 1 102 19 19 ALA HA H 4.318 0.030 1 103 19 19 ALA HB H 1.315 0.030 1 104 19 19 ALA C C 176.799 0.300 1 105 19 19 ALA CA C 52.150 0.300 1 106 19 19 ALA CB C 20.252 0.300 1 107 19 19 ALA N N 123.255 0.300 1 108 20 20 VAL H H 7.914 0.030 1 109 20 20 VAL HA H 4.198 0.030 1 110 20 20 VAL HB H 1.820 0.030 1 111 20 20 VAL HG1 H 0.708 0.030 1 112 20 20 VAL HG2 H 0.708 0.030 1 113 20 20 VAL C C 175.814 0.300 1 114 20 20 VAL CA C 61.598 0.300 1 115 20 20 VAL CB C 32.200 0.300 1 116 20 20 VAL CG1 C 20.854 0.300 1 117 20 20 VAL CG2 C 20.854 0.300 1 118 20 20 VAL N N 119.957 0.300 1 119 21 21 GLU H H 8.252 0.030 1 120 21 21 GLU HA H 4.300 0.030 1 121 21 21 GLU HB2 H 2.030 0.030 2 122 21 21 GLU HB3 H 1.939 0.030 2 123 21 21 GLU HG2 H 2.301 0.030 2 124 21 21 GLU HG3 H 2.187 0.030 2 125 21 21 GLU C C 174.898 0.300 1 126 21 21 GLU CA C 56.568 0.300 1 127 21 21 GLU CB C 31.449 0.300 1 128 21 21 GLU CG C 36.367 0.300 1 129 21 21 GLU N N 127.773 0.300 1 130 22 22 GLU H H 8.585 0.030 1 131 22 22 GLU HA H 4.851 0.030 1 132 22 22 GLU HB2 H 1.971 0.030 2 133 22 22 GLU HB3 H 1.899 0.030 2 134 22 22 GLU HG2 H 2.189 0.030 2 135 22 22 GLU HG3 H 2.147 0.030 2 136 22 22 GLU C C 176.356 0.300 1 137 22 22 GLU CA C 55.210 0.300 1 138 22 22 GLU CB C 31.768 0.300 1 139 22 22 GLU CG C 36.367 0.300 1 140 22 22 GLU N N 121.663 0.300 1 141 23 23 VAL H H 8.435 0.030 1 142 23 23 VAL HA H 4.193 0.030 1 143 23 23 VAL HB H 1.950 0.030 1 144 23 23 VAL HG1 H 1.015 0.030 1 145 23 23 VAL HG2 H 0.876 0.030 1 146 23 23 VAL C C 176.043 0.300 1 147 23 23 VAL CA C 61.746 0.300 1 148 23 23 VAL CB C 32.771 0.300 1 149 23 23 VAL CG1 C 22.788 0.300 2 150 23 23 VAL CG2 C 21.752 0.300 2 151 23 23 VAL N N 124.044 0.300 1 152 24 24 GLY H H 8.673 0.030 1 153 24 24 GLY HA2 H 4.331 0.030 2 154 24 24 GLY HA3 H 3.857 0.030 2 155 24 24 GLY C C 173.427 0.300 1 156 24 24 GLY CA C 45.567 0.300 1 157 24 24 GLY N N 112.089 0.300 1 158 25 25 SER H H 7.354 0.030 1 159 25 25 SER HA H 4.804 0.030 1 160 25 25 SER HB2 H 4.217 0.030 2 161 25 25 SER HB3 H 4.097 0.030 2 162 25 25 SER C C 173.807 0.300 1 163 25 25 SER CA C 57.130 0.300 1 164 25 25 SER CB C 66.391 0.300 1 165 25 25 SER N N 109.967 0.300 1 166 26 26 ALA H H 9.499 0.030 1 167 26 26 ALA HA H 3.961 0.030 1 168 26 26 ALA HB H 1.435 0.030 1 169 26 26 ALA C C 179.935 0.300 1 170 26 26 ALA CA C 55.199 0.300 1 171 26 26 ALA CB C 18.196 0.300 1 172 26 26 ALA N N 125.330 0.300 1 173 27 27 GLY H H 8.960 0.030 1 174 27 27 GLY HA2 H 3.913 0.030 2 175 27 27 GLY HA3 H 3.845 0.030 2 176 27 27 GLY C C 177.078 0.300 1 177 27 27 GLY CA C 47.071 0.300 1 178 27 27 GLY N N 106.877 0.300 1 179 28 28 GLN H H 7.795 0.030 1 180 28 28 GLN HA H 4.135 0.030 1 181 28 28 GLN HB2 H 2.172 0.030 2 182 28 28 GLN HB3 H 2.080 0.030 2 183 28 28 GLN HE21 H 7.838 0.030 2 184 28 28 GLN HE22 H 7.045 0.030 2 185 28 28 GLN HG2 H 2.598 0.030 2 186 28 28 GLN HG3 H 2.351 0.030 2 187 28 28 GLN C C 178.502 0.300 1 188 28 28 GLN CA C 58.403 0.300 1 189 28 28 GLN CB C 28.676 0.300 1 190 28 28 GLN CG C 33.756 0.300 1 191 28 28 GLN N N 121.931 0.300 1 192 28 28 GLN NE2 N 112.608 0.300 1 193 29 29 PHE H H 7.985 0.030 1 194 29 29 PHE HA H 3.913 0.030 1 195 29 29 PHE HB2 H 3.326 0.030 2 196 29 29 PHE HB3 H 2.983 0.030 2 197 29 29 PHE HD1 H 6.994 0.030 1 198 29 29 PHE HD2 H 6.994 0.030 1 199 29 29 PHE HE1 H 6.935 0.030 1 200 29 29 PHE HE2 H 6.935 0.030 1 201 29 29 PHE HZ H 6.528 0.030 1 202 29 29 PHE C C 175.481 0.300 1 203 29 29 PHE CA C 62.225 0.300 1 204 29 29 PHE CB C 38.966 0.300 1 205 29 29 PHE CD1 C 131.102 0.300 1 206 29 29 PHE CD2 C 131.102 0.300 1 207 29 29 PHE CE1 C 130.909 0.300 1 208 29 29 PHE CE2 C 130.909 0.300 1 209 29 29 PHE CZ C 129.334 0.300 1 210 29 29 PHE N N 121.011 0.300 1 211 30 30 GLU H H 8.313 0.030 1 212 30 30 GLU HA H 3.660 0.030 1 213 30 30 GLU HB2 H 2.109 0.030 2 214 30 30 GLU HB3 H 2.065 0.030 2 215 30 30 GLU HG2 H 2.519 0.030 2 216 30 30 GLU HG3 H 2.355 0.030 2 217 30 30 GLU C C 179.538 0.300 1 218 30 30 GLU CA C 59.452 0.300 1 219 30 30 GLU CB C 29.243 0.300 1 220 30 30 GLU CG C 36.367 0.300 1 221 30 30 GLU N N 117.039 0.300 1 222 31 31 GLU H H 7.673 0.030 1 223 31 31 GLU HA H 4.051 0.030 1 224 31 31 GLU HB2 H 2.052 0.030 1 225 31 31 GLU HB3 H 2.052 0.030 1 226 31 31 GLU HG2 H 2.245 0.030 1 227 31 31 GLU HG3 H 2.245 0.030 1 228 31 31 GLU C C 178.101 0.300 1 229 31 31 GLU CA C 59.043 0.300 1 230 31 31 GLU CB C 29.542 0.300 1 231 31 31 GLU CG C 36.048 0.300 1 232 31 31 GLU N N 118.895 0.300 1 233 32 32 LEU H H 7.936 0.030 1 234 32 32 LEU HA H 3.859 0.030 1 235 32 32 LEU HB2 H 1.574 0.030 2 236 32 32 LEU HB3 H 1.461 0.030 2 237 32 32 LEU HD1 H 0.769 0.030 1 238 32 32 LEU HD2 H 0.704 0.030 1 239 32 32 LEU HG H 1.394 0.030 1 240 32 32 LEU C C 178.118 0.300 1 241 32 32 LEU CA C 58.097 0.300 1 242 32 32 LEU CB C 41.820 0.300 1 243 32 32 LEU CD1 C 24.932 0.300 2 244 32 32 LEU CD2 C 26.096 0.300 2 245 32 32 LEU CG C 26.592 0.300 1 246 32 32 LEU N N 122.218 0.300 1 247 33 33 LEU H H 7.563 0.030 1 248 33 33 LEU HA H 3.336 0.030 1 249 33 33 LEU HB2 H 1.396 0.030 2 250 33 33 LEU HB3 H 1.064 0.030 2 251 33 33 LEU HD1 H 0.139 0.030 1 252 33 33 LEU HD2 H -0.268 0.030 1 253 33 33 LEU HG H 0.748 0.030 1 254 33 33 LEU C C 179.584 0.300 1 255 33 33 LEU CA C 57.643 0.300 1 256 33 33 LEU CB C 41.703 0.300 1 257 33 33 LEU CD1 C 25.018 0.300 2 258 33 33 LEU CD2 C 22.636 0.300 2 259 33 33 LEU CG C 26.023 0.300 1 260 33 33 LEU N N 116.468 0.300 1 261 34 34 ARG H H 6.994 0.030 1 262 34 34 ARG HA H 3.971 0.030 1 263 34 34 ARG HB2 H 1.868 0.030 1 264 34 34 ARG HB3 H 1.868 0.030 1 265 34 34 ARG HD2 H 3.193 0.030 1 266 34 34 ARG HD3 H 3.193 0.030 1 267 34 34 ARG HG2 H 1.684 0.030 2 268 34 34 ARG HG3 H 1.463 0.030 2 269 34 34 ARG C C 179.553 0.300 1 270 34 34 ARG CA C 58.830 0.300 1 271 34 34 ARG CB C 30.697 0.300 1 272 34 34 ARG CD C 43.290 0.300 1 273 34 34 ARG CG C 27.839 0.300 1 274 34 34 ARG N N 115.401 0.300 1 275 35 35 LEU H H 8.642 0.030 1 276 35 35 LEU HA H 4.074 0.030 1 277 35 35 LEU HB2 H 1.786 0.030 2 278 35 35 LEU HB3 H 1.558 0.030 2 279 35 35 LEU HD1 H 0.874 0.030 1 280 35 35 LEU HD2 H 0.871 0.030 1 281 35 35 LEU HG H 1.703 0.030 1 282 35 35 LEU C C 179.942 0.300 1 283 35 35 LEU CA C 57.604 0.300 1 284 35 35 LEU CB C 42.650 0.300 1 285 35 35 LEU CD1 C 24.879 0.300 2 286 35 35 LEU CD2 C 23.365 0.300 2 287 35 35 LEU CG C 26.867 0.300 1 288 35 35 LEU N N 121.002 0.300 1 289 36 36 LYS H H 8.194 0.030 1 290 36 36 LYS HA H 4.517 0.030 1 291 36 36 LYS HB2 H 1.995 0.030 2 292 36 36 LYS HB3 H 1.679 0.030 2 293 36 36 LYS HD2 H 1.526 0.030 2 294 36 36 LYS HD3 H 1.415 0.030 2 295 36 36 LYS HE2 H 2.838 0.030 2 296 36 36 LYS HE3 H 2.755 0.030 2 297 36 36 LYS HG2 H 1.403 0.030 2 298 36 36 LYS HG3 H 1.256 0.030 2 299 36 36 LYS C C 176.741 0.300 1 300 36 36 LYS CA C 53.623 0.300 1 301 36 36 LYS CB C 30.354 0.300 1 302 36 36 LYS CD C 28.011 0.300 1 303 36 36 LYS CE C 42.571 0.300 1 304 36 36 LYS CG C 25.115 0.300 1 305 36 36 LYS N N 115.720 0.300 1 306 37 37 ALA H H 6.943 0.030 1 307 37 37 ALA HA H 4.338 0.030 1 308 37 37 ALA HB H 1.595 0.030 1 309 37 37 ALA C C 178.713 0.300 1 310 37 37 ALA CA C 55.709 0.300 1 311 37 37 ALA CB C 19.883 0.300 1 312 37 37 ALA N N 122.097 0.300 1 313 38 38 LYS H H 8.340 0.030 1 314 38 38 LYS HA H 4.375 0.030 1 315 38 38 LYS HB2 H 2.071 0.030 2 316 38 38 LYS HB3 H 1.733 0.030 2 317 38 38 LYS HD2 H 1.675 0.030 1 318 38 38 LYS HD3 H 1.675 0.030 1 319 38 38 LYS HE2 H 3.005 0.030 1 320 38 38 LYS HE3 H 3.005 0.030 1 321 38 38 LYS HG2 H 1.521 0.030 2 322 38 38 LYS HG3 H 1.422 0.030 2 323 38 38 LYS C C 176.338 0.300 1 324 38 38 LYS CA C 56.472 0.300 1 325 38 38 LYS CB C 31.956 0.300 1 326 38 38 LYS CD C 28.920 0.300 1 327 38 38 LYS CE C 42.183 0.300 1 328 38 38 LYS CG C 25.343 0.300 1 329 38 38 LYS N N 113.237 0.300 1 330 39 39 SER H H 8.244 0.030 1 331 39 39 SER HA H 4.794 0.030 1 332 39 39 SER HB2 H 3.933 0.030 2 333 39 39 SER HB3 H 3.772 0.030 2 334 39 39 SER C C 171.684 0.300 1 335 39 39 SER CA C 57.115 0.300 1 336 39 39 SER CB C 65.426 0.300 1 337 39 39 SER N N 116.786 0.300 1 338 40 40 LEU H H 8.597 0.030 1 339 40 40 LEU HA H 4.680 0.030 1 340 40 40 LEU HB2 H 1.934 0.030 2 341 40 40 LEU HB3 H 1.324 0.030 2 342 40 40 LEU HD1 H 1.016 0.030 1 343 40 40 LEU HD2 H 0.930 0.030 1 344 40 40 LEU HG H 1.409 0.030 1 345 40 40 LEU C C 173.758 0.300 1 346 40 40 LEU CA C 55.079 0.300 1 347 40 40 LEU CB C 42.410 0.300 1 348 40 40 LEU CD1 C 23.753 0.300 2 349 40 40 LEU CD2 C 27.123 0.300 2 350 40 40 LEU CG C 27.199 0.300 1 351 40 40 LEU N N 120.467 0.300 1 352 41 41 LEU H H 8.585 0.030 1 353 41 41 LEU HA H 5.130 0.030 1 354 41 41 LEU HB2 H 1.745 0.030 2 355 41 41 LEU HB3 H 1.276 0.030 2 356 41 41 LEU HD1 H 0.612 0.030 1 357 41 41 LEU HD2 H 0.339 0.030 1 358 41 41 LEU HG H 1.247 0.030 1 359 41 41 LEU C C 174.468 0.300 1 360 41 41 LEU CA C 53.241 0.300 1 361 41 41 LEU CB C 45.989 0.300 1 362 41 41 LEU CD1 C 24.937 0.300 2 363 41 41 LEU CD2 C 26.123 0.300 2 364 41 41 LEU CG C 27.522 0.300 1 365 41 41 LEU N N 129.454 0.300 1 366 42 42 VAL H H 8.925 0.030 1 367 42 42 VAL HA H 4.365 0.030 1 368 42 42 VAL HB H 1.755 0.030 1 369 42 42 VAL HG1 H 0.488 0.030 1 370 42 42 VAL HG2 H 0.394 0.030 1 371 42 42 VAL C C 173.804 0.300 1 372 42 42 VAL CA C 61.043 0.300 1 373 42 42 VAL CB C 33.265 0.300 1 374 42 42 VAL CG1 C 20.322 0.300 2 375 42 42 VAL CG2 C 20.995 0.300 2 376 42 42 VAL N N 127.833 0.300 1 377 43 43 VAL H H 8.998 0.030 1 378 43 43 VAL HA H 4.670 0.030 1 379 43 43 VAL HB H 2.035 0.030 1 380 43 43 VAL HG1 H 0.327 0.030 1 381 43 43 VAL HG2 H 0.803 0.030 1 382 43 43 VAL C C 174.918 0.300 1 383 43 43 VAL CA C 59.856 0.300 1 384 43 43 VAL CB C 34.532 0.300 1 385 43 43 VAL CG1 C 22.331 0.300 2 386 43 43 VAL CG2 C 20.829 0.300 2 387 43 43 VAL N N 124.935 0.300 1 388 44 44 HIS H H 9.055 0.030 1 389 44 44 HIS HA H 4.792 0.030 1 390 44 44 HIS HB2 H 3.168 0.030 2 391 44 44 HIS HB3 H 3.065 0.030 2 392 44 44 HIS HD2 H 5.890 0.030 1 393 44 44 HIS HE1 H 7.758 0.030 1 394 44 44 HIS C C 174.108 0.300 1 395 44 44 HIS CA C 52.397 0.300 1 396 44 44 HIS CB C 31.655 0.300 1 397 44 44 HIS CD2 C 128.173 0.300 1 398 44 44 HIS CE1 C 138.475 0.300 1 399 44 44 HIS N N 126.994 0.300 1 400 45 45 PHE H H 9.468 0.030 1 401 45 45 PHE HA H 5.434 0.030 1 402 45 45 PHE HB2 H 3.265 0.030 2 403 45 45 PHE HB3 H 2.510 0.030 2 404 45 45 PHE HD1 H 7.071 0.030 1 405 45 45 PHE HD2 H 7.071 0.030 1 406 45 45 PHE HE1 H 6.919 0.030 1 407 45 45 PHE HE2 H 6.919 0.030 1 408 45 45 PHE HZ H 6.662 0.030 1 409 45 45 PHE C C 173.886 0.300 1 410 45 45 PHE CA C 57.863 0.300 1 411 45 45 PHE CB C 39.286 0.300 1 412 45 45 PHE CD1 C 132.291 0.300 1 413 45 45 PHE CD2 C 132.291 0.300 1 414 45 45 PHE CE1 C 131.369 0.300 1 415 45 45 PHE CE2 C 131.369 0.300 1 416 45 45 PHE CZ C 127.843 0.300 1 417 45 45 PHE N N 128.606 0.300 1 418 46 46 TRP H H 8.190 0.030 1 419 46 46 TRP HA H 5.051 0.030 1 420 46 46 TRP HB2 H 2.888 0.030 2 421 46 46 TRP HB3 H 1.147 0.030 2 422 46 46 TRP HD1 H 6.910 0.030 1 423 46 46 TRP HE1 H 11.024 0.030 1 424 46 46 TRP HE3 H 6.846 0.030 1 425 46 46 TRP HH2 H 7.155 0.030 1 426 46 46 TRP HZ2 H 7.506 0.030 1 427 46 46 TRP HZ3 H 6.848 0.030 1 428 46 46 TRP C C 173.929 0.300 1 429 46 46 TRP CA C 54.269 0.300 1 430 46 46 TRP CB C 32.651 0.300 1 431 46 46 TRP CD1 C 126.172 0.300 1 432 46 46 TRP CE3 C 118.707 0.300 1 433 46 46 TRP CH2 C 124.700 0.300 1 434 46 46 TRP CZ2 C 115.124 0.300 1 435 46 46 TRP CZ3 C 121.555 0.300 1 436 46 46 TRP N N 121.784 0.300 1 437 46 46 TRP NE1 N 132.735 0.300 1 438 47 47 ALA H H 7.237 0.030 1 439 47 47 ALA HA H 3.702 0.030 1 440 47 47 ALA HB H 0.103 0.030 1 441 47 47 ALA CA C 50.161 0.300 1 442 47 47 ALA CB C 21.176 0.300 1 443 47 47 ALA N N 119.789 0.300 1 444 48 48 PRO HA H 4.308 0.030 1 445 48 48 PRO HB2 H 2.250 0.030 2 446 48 48 PRO HB3 H 1.972 0.030 2 447 48 48 PRO HD2 H 3.337 0.030 2 448 48 48 PRO HD3 H 2.359 0.030 2 449 48 48 PRO HG2 H 1.862 0.030 2 450 48 48 PRO HG3 H 1.800 0.030 2 451 48 48 PRO C C 176.100 0.300 1 452 48 48 PRO CA C 63.907 0.300 1 453 48 48 PRO CB C 31.669 0.300 1 454 48 48 PRO CD C 50.895 0.300 1 455 48 48 PRO CG C 26.857 0.300 1 456 49 49 TRP H H 6.165 0.030 1 457 49 49 TRP HA H 4.588 0.030 1 458 49 49 TRP HB2 H 3.634 0.030 2 459 49 49 TRP HB3 H 3.174 0.030 2 460 49 49 TRP HD1 H 7.271 0.030 1 461 49 49 TRP HE1 H 10.570 0.030 1 462 49 49 TRP HE3 H 7.389 0.030 1 463 49 49 TRP HH2 H 7.204 0.030 1 464 49 49 TRP HZ2 H 7.365 0.030 1 465 49 49 TRP HZ3 H 7.147 0.030 1 466 49 49 TRP C C 175.364 0.300 1 467 49 49 TRP CA C 54.394 0.300 1 468 49 49 TRP CB C 28.754 0.300 1 469 49 49 TRP CD1 C 128.003 0.300 1 470 49 49 TRP CE3 C 120.920 0.300 1 471 49 49 TRP CH2 C 125.377 0.300 1 472 49 49 TRP CZ2 C 115.051 0.300 1 473 49 49 TRP CZ3 C 122.412 0.300 1 474 49 49 TRP N N 111.602 0.300 1 475 49 49 TRP NE1 N 132.817 0.300 1 476 50 50 ALA H H 6.675 0.030 1 477 50 50 ALA HA H 5.091 0.030 1 478 50 50 ALA HB H 1.063 0.030 1 479 50 50 ALA C C 176.076 0.300 1 480 50 50 ALA CA C 49.191 0.300 1 481 50 50 ALA CB C 19.426 0.300 1 482 50 50 ALA N N 126.095 0.300 1 483 51 51 PRO HA H 4.470 0.030 1 484 51 51 PRO HB2 H 2.486 0.030 2 485 51 51 PRO HB3 H 2.070 0.030 2 486 51 51 PRO HD2 H 4.141 0.030 2 487 51 51 PRO HD3 H 4.391 0.030 2 488 51 51 PRO HG2 H 2.192 0.030 2 489 51 51 PRO HG3 H 2.153 0.030 2 490 51 51 PRO C C 179.230 0.300 1 491 51 51 PRO CA C 65.315 0.300 1 492 51 51 PRO CB C 32.109 0.300 1 493 51 51 PRO CD C 51.776 0.300 1 494 51 51 PRO CG C 27.658 0.300 1 495 52 52 GLN H H 9.396 0.030 1 496 52 52 GLN HA H 4.368 0.030 1 497 52 52 GLN HB2 H 2.124 0.030 2 498 52 52 GLN HB3 H 2.065 0.030 2 499 52 52 GLN HE21 H 7.713 0.030 2 500 52 52 GLN HE22 H 7.063 0.030 2 501 52 52 GLN HG2 H 2.638 0.030 2 502 52 52 GLN HG3 H 2.520 0.030 2 503 52 52 GLN C C 179.235 0.300 1 504 52 52 GLN CA C 58.508 0.300 1 505 52 52 GLN CB C 28.489 0.300 1 506 52 52 GLN CG C 34.368 0.300 1 507 52 52 GLN N N 115.763 0.300 1 508 52 52 GLN NE2 N 112.357 0.300 1 509 53 53 CYS H H 8.140 0.030 1 510 53 53 CYS HA H 4.285 0.030 1 511 53 53 CYS HB2 H 3.580 0.030 2 512 53 53 CYS HB3 H 3.383 0.030 2 513 53 53 CYS C C 176.424 0.300 1 514 53 53 CYS CA C 64.495 0.300 1 515 53 53 CYS CB C 28.359 0.300 1 516 53 53 CYS N N 116.659 0.300 1 517 54 54 ALA H H 7.739 0.030 1 518 54 54 ALA HA H 4.301 0.030 1 519 54 54 ALA HB H 1.580 0.030 1 520 54 54 ALA C C 180.657 0.300 1 521 54 54 ALA CA C 55.659 0.300 1 522 54 54 ALA CB C 17.543 0.300 1 523 54 54 ALA N N 124.036 0.300 1 524 55 55 GLN H H 7.618 0.030 1 525 55 55 GLN HA H 4.127 0.030 1 526 55 55 GLN HB2 H 2.202 0.030 2 527 55 55 GLN HB3 H 2.128 0.030 2 528 55 55 GLN HE21 H 7.480 0.030 2 529 55 55 GLN HE22 H 6.767 0.030 2 530 55 55 GLN HG2 H 2.463 0.030 2 531 55 55 GLN HG3 H 2.358 0.030 2 532 55 55 GLN C C 179.372 0.300 1 533 55 55 GLN CA C 58.859 0.300 1 534 55 55 GLN CB C 28.115 0.300 1 535 55 55 GLN CG C 33.765 0.300 1 536 55 55 GLN N N 117.724 0.300 1 537 55 55 GLN NE2 N 111.153 0.300 1 538 56 56 MET H H 7.918 0.030 1 539 56 56 MET HA H 4.484 0.030 1 540 56 56 MET HB2 H 2.219 0.030 2 541 56 56 MET HB3 H 1.686 0.030 2 542 56 56 MET HE H 1.791 0.030 1 543 56 56 MET HG2 H 2.618 0.030 2 544 56 56 MET HG3 H 2.968 0.030 2 545 56 56 MET C C 178.668 0.300 1 546 56 56 MET CA C 55.825 0.300 1 547 56 56 MET CB C 31.347 0.300 1 548 56 56 MET CE C 18.264 0.300 1 549 56 56 MET CG C 32.686 0.300 1 550 56 56 MET N N 115.835 0.300 1 551 57 57 ASN H H 8.337 0.030 1 552 57 57 ASN HA H 4.609 0.030 1 553 57 57 ASN HB2 H 2.864 0.030 2 554 57 57 ASN HB3 H 2.612 0.030 2 555 57 57 ASN HD21 H 7.430 0.030 2 556 57 57 ASN HD22 H 4.440 0.030 2 557 57 57 ASN C C 178.445 0.300 1 558 57 57 ASN CA C 56.031 0.300 1 559 57 57 ASN CB C 37.293 0.300 1 560 57 57 ASN N N 119.988 0.300 1 561 57 57 ASN ND2 N 108.551 0.300 1 562 58 58 GLU H H 7.485 0.030 1 563 58 58 GLU HA H 4.054 0.030 1 564 58 58 GLU HB2 H 2.224 0.030 2 565 58 58 GLU HB3 H 2.109 0.030 2 566 58 58 GLU HG2 H 2.420 0.030 2 567 58 58 GLU HG3 H 2.221 0.030 2 568 58 58 GLU C C 179.016 0.300 1 569 58 58 GLU CA C 59.514 0.300 1 570 58 58 GLU CB C 29.017 0.300 1 571 58 58 GLU CG C 36.161 0.300 1 572 58 58 GLU N N 121.278 0.300 1 573 59 59 VAL H H 7.505 0.030 1 574 59 59 VAL HA H 3.662 0.030 1 575 59 59 VAL HB H 2.145 0.030 1 576 59 59 VAL HG1 H 1.045 0.030 1 577 59 59 VAL HG2 H 0.782 0.030 1 578 59 59 VAL C C 178.665 0.300 1 579 59 59 VAL CA C 65.891 0.300 1 580 59 59 VAL CB C 31.708 0.300 1 581 59 59 VAL CG1 C 22.604 0.300 2 582 59 59 VAL CG2 C 21.023 0.300 2 583 59 59 VAL N N 120.834 0.300 1 584 60 60 MET H H 8.282 0.030 1 585 60 60 MET HA H 3.426 0.030 1 586 60 60 MET HB2 H 2.137 0.030 2 587 60 60 MET HB3 H 1.767 0.030 2 588 60 60 MET HE H 2.221 0.030 1 589 60 60 MET HG2 H 2.617 0.030 2 590 60 60 MET HG3 H 2.116 0.030 2 591 60 60 MET C C 176.175 0.300 1 592 60 60 MET CA C 59.519 0.300 1 593 60 60 MET CB C 33.368 0.300 1 594 60 60 MET CE C 18.028 0.300 1 595 60 60 MET CG C 32.444 0.300 1 596 60 60 MET N N 117.646 0.300 1 597 61 61 ALA H H 7.658 0.030 1 598 61 61 ALA HA H 3.720 0.030 1 599 61 61 ALA HB H 1.386 0.030 1 600 61 61 ALA C C 180.093 0.300 1 601 61 61 ALA CA C 54.889 0.300 1 602 61 61 ALA CB C 17.838 0.300 1 603 61 61 ALA N N 119.396 0.300 1 604 62 62 GLU H H 7.415 0.030 1 605 62 62 GLU HA H 3.993 0.030 1 606 62 62 GLU HB2 H 2.049 0.030 2 607 62 62 GLU HG2 H 2.320 0.030 2 608 62 62 GLU HG3 H 2.230 0.030 2 609 62 62 GLU C C 179.829 0.300 1 610 62 62 GLU CA C 58.962 0.300 1 611 62 62 GLU CB C 29.226 0.300 1 612 62 62 GLU CG C 35.860 0.300 1 613 62 62 GLU N N 118.333 0.300 1 614 63 63 LEU H H 8.017 0.030 1 615 63 63 LEU HA H 3.887 0.030 1 616 63 63 LEU HB2 H 1.395 0.030 2 617 63 63 LEU HB3 H 1.123 0.030 2 618 63 63 LEU HD1 H 0.706 0.030 1 619 63 63 LEU HD2 H 0.843 0.030 1 620 63 63 LEU HG H 1.708 0.030 1 621 63 63 LEU C C 177.988 0.300 1 622 63 63 LEU CA C 57.511 0.300 1 623 63 63 LEU CB C 42.439 0.300 1 624 63 63 LEU CD1 C 26.093 0.300 2 625 63 63 LEU CD2 C 22.920 0.300 2 626 63 63 LEU CG C 26.637 0.300 1 627 63 63 LEU N N 121.251 0.300 1 628 64 64 ALA H H 7.908 0.030 1 629 64 64 ALA HA H 3.996 0.030 1 630 64 64 ALA HB H 1.153 0.030 1 631 64 64 ALA C C 179.985 0.300 1 632 64 64 ALA CA C 54.228 0.300 1 633 64 64 ALA CB C 17.925 0.300 1 634 64 64 ALA N N 119.324 0.300 1 635 65 65 LYS H H 6.943 0.030 1 636 65 65 LYS HA H 4.010 0.030 1 637 65 65 LYS HB2 H 1.888 0.030 1 638 65 65 LYS HB3 H 1.888 0.030 1 639 65 65 LYS HD2 H 1.673 0.030 1 640 65 65 LYS HD3 H 1.673 0.030 1 641 65 65 LYS HE2 H 2.935 0.030 1 642 65 65 LYS HE3 H 2.935 0.030 1 643 65 65 LYS HG2 H 1.595 0.030 2 644 65 65 LYS HG3 H 1.412 0.030 2 645 65 65 LYS C C 177.927 0.300 1 646 65 65 LYS CA C 58.236 0.300 1 647 65 65 LYS CB C 32.811 0.300 1 648 65 65 LYS CD C 29.520 0.300 1 649 65 65 LYS CE C 42.085 0.300 1 650 65 65 LYS CG C 25.016 0.300 1 651 65 65 LYS N N 114.647 0.300 1 652 66 66 GLU H H 7.367 0.030 1 653 66 66 GLU HA H 4.155 0.030 1 654 66 66 GLU HB2 H 2.121 0.030 2 655 66 66 GLU HB3 H 2.065 0.030 2 656 66 66 GLU HG2 H 2.381 0.030 2 657 66 66 GLU HG3 H 2.249 0.030 2 658 66 66 GLU C C 176.629 0.300 1 659 66 66 GLU CA C 57.819 0.300 1 660 66 66 GLU CB C 30.902 0.300 1 661 66 66 GLU CG C 36.096 0.300 1 662 66 66 GLU N N 118.099 0.300 1 663 67 67 LEU H H 8.060 0.030 1 664 67 67 LEU HA H 5.015 0.030 1 665 67 67 LEU HB2 H 1.986 0.030 2 666 67 67 LEU HB3 H 1.350 0.030 2 667 67 67 LEU HD1 H 0.913 0.030 1 668 67 67 LEU HD2 H 0.917 0.030 1 669 67 67 LEU HG H 1.542 0.030 1 670 67 67 LEU C C 173.831 0.300 1 671 67 67 LEU CA C 52.201 0.300 1 672 67 67 LEU CB C 42.392 0.300 1 673 67 67 LEU CD1 C 27.766 0.300 2 674 67 67 LEU CD2 C 24.383 0.300 2 675 67 67 LEU CG C 26.144 0.300 1 676 67 67 LEU N N 119.242 0.300 1 677 68 68 PRO HA H 4.684 0.030 1 678 68 68 PRO HB2 H 2.382 0.030 2 679 68 68 PRO HB3 H 2.023 0.030 2 680 68 68 PRO HD2 H 3.796 0.030 2 681 68 68 PRO HD3 H 3.406 0.030 2 682 68 68 PRO HG2 H 2.023 0.030 2 683 68 68 PRO HG3 H 1.963 0.030 2 684 68 68 PRO C C 177.556 0.300 1 685 68 68 PRO CA C 64.259 0.300 1 686 68 68 PRO CB C 31.972 0.300 1 687 68 68 PRO CD C 50.469 0.300 1 688 68 68 PRO CG C 27.324 0.300 1 689 69 69 GLN H H 9.391 0.030 1 690 69 69 GLN HA H 4.425 0.030 1 691 69 69 GLN HB2 H 2.189 0.030 2 692 69 69 GLN HB3 H 2.154 0.030 2 693 69 69 GLN HE21 H 7.616 0.030 2 694 69 69 GLN HE22 H 6.884 0.030 2 695 69 69 GLN HG2 H 2.631 0.030 2 696 69 69 GLN HG3 H 2.271 0.030 2 697 69 69 GLN C C 176.209 0.300 1 698 69 69 GLN CA C 56.310 0.300 1 699 69 69 GLN CB C 27.648 0.300 1 700 69 69 GLN CG C 33.696 0.300 1 701 69 69 GLN N N 117.311 0.300 1 702 69 69 GLN NE2 N 111.963 0.300 1 703 70 70 VAL H H 8.197 0.030 1 704 70 70 VAL HA H 4.156 0.030 1 705 70 70 VAL HB H 2.220 0.030 1 706 70 70 VAL HG1 H 0.096 0.030 1 707 70 70 VAL HG2 H 0.936 0.030 1 708 70 70 VAL C C 174.069 0.300 1 709 70 70 VAL CA C 61.761 0.300 1 710 70 70 VAL CB C 32.580 0.300 1 711 70 70 VAL CG1 C 22.399 0.300 2 712 70 70 VAL CG2 C 24.116 0.300 2 713 70 70 VAL N N 126.647 0.300 1 714 71 71 SER H H 8.123 0.030 1 715 71 71 SER HA H 4.842 0.030 1 716 71 71 SER HB2 H 3.642 0.030 2 717 71 71 SER HB3 H 3.613 0.030 2 718 71 71 SER C C 171.709 0.300 1 719 71 71 SER CA C 58.112 0.300 1 720 71 71 SER CB C 64.752 0.300 1 721 71 71 SER N N 120.587 0.300 1 722 72 72 PHE H H 9.091 0.030 1 723 72 72 PHE HA H 5.232 0.030 1 724 72 72 PHE HB2 H 3.010 0.030 2 725 72 72 PHE HB3 H 2.894 0.030 2 726 72 72 PHE HD1 H 7.275 0.030 1 727 72 72 PHE HD2 H 7.275 0.030 1 728 72 72 PHE HE1 H 7.129 0.030 1 729 72 72 PHE HE2 H 7.129 0.030 1 730 72 72 PHE HZ H 6.934 0.030 1 731 72 72 PHE C C 175.179 0.300 1 732 72 72 PHE CA C 57.072 0.300 1 733 72 72 PHE CB C 41.029 0.300 1 734 72 72 PHE CD1 C 132.505 0.300 1 735 72 72 PHE CD2 C 132.505 0.300 1 736 72 72 PHE CE1 C 130.005 0.300 1 737 72 72 PHE CE2 C 130.005 0.300 1 738 72 72 PHE CZ C 129.228 0.300 1 739 72 72 PHE N N 125.307 0.300 1 740 73 73 VAL H H 8.989 0.030 1 741 73 73 VAL HA H 5.178 0.030 1 742 73 73 VAL HB H 2.023 0.030 1 743 73 73 VAL HG1 H 0.762 0.030 1 744 73 73 VAL HG2 H 0.692 0.030 1 745 73 73 VAL C C 173.638 0.300 1 746 73 73 VAL CA C 59.050 0.300 1 747 73 73 VAL CB C 36.621 0.300 1 748 73 73 VAL CG1 C 21.781 0.300 2 749 73 73 VAL CG2 C 21.231 0.300 2 750 73 73 VAL N N 117.473 0.300 1 751 74 74 LYS H H 8.849 0.030 1 752 74 74 LYS HA H 5.168 0.030 1 753 74 74 LYS HB2 H 1.400 0.030 1 754 74 74 LYS HB3 H 1.400 0.030 1 755 74 74 LYS HD2 H 0.353 0.030 2 756 74 74 LYS HD3 H 0.841 0.030 2 757 74 74 LYS HE2 H 2.306 0.030 2 758 74 74 LYS HE3 H 2.106 0.030 2 759 74 74 LYS HG2 H 1.231 0.030 2 760 74 74 LYS HG3 H 0.952 0.030 2 761 74 74 LYS C C 173.430 0.300 1 762 74 74 LYS CA C 54.130 0.300 1 763 74 74 LYS CB C 35.902 0.300 1 764 74 74 LYS CD C 29.588 0.300 1 765 74 74 LYS CE C 41.365 0.300 1 766 74 74 LYS CG C 23.850 0.300 1 767 74 74 LYS N N 120.700 0.300 1 768 75 75 LEU H H 8.601 0.030 1 769 75 75 LEU HA H 4.555 0.030 1 770 75 75 LEU HB2 H 0.771 0.030 1 771 75 75 LEU HB3 H 0.771 0.030 1 772 75 75 LEU HD1 H 0.342 0.030 1 773 75 75 LEU HD2 H 0.440 0.030 1 774 75 75 LEU HG H 1.276 0.030 1 775 75 75 LEU C C 174.331 0.300 1 776 75 75 LEU CA C 54.624 0.300 1 777 75 75 LEU CB C 45.947 0.300 1 778 75 75 LEU CD1 C 26.448 0.300 2 779 75 75 LEU CD2 C 24.932 0.300 2 780 75 75 LEU CG C 27.507 0.300 1 781 75 75 LEU N N 124.243 0.300 1 782 76 76 GLU H H 9.486 0.030 1 783 76 76 GLU HA H 3.449 0.030 1 784 76 76 GLU HB2 H 1.925 0.030 2 785 76 76 GLU HB3 H 1.614 0.030 2 786 76 76 GLU HG2 H 1.357 0.030 1 787 76 76 GLU HG3 H 1.357 0.030 1 788 76 76 GLU C C 176.538 0.300 1 789 76 76 GLU CA C 56.163 0.300 1 790 76 76 GLU CB C 28.881 0.300 1 791 76 76 GLU CG C 36.435 0.300 1 792 76 76 GLU N N 130.726 0.300 1 793 77 77 ALA H H 7.982 0.030 1 794 77 77 ALA HA H 3.844 0.030 1 795 77 77 ALA HB H 1.289 0.030 1 796 77 77 ALA C C 180.031 0.300 1 797 77 77 ALA CA C 55.777 0.300 1 798 77 77 ALA CB C 18.668 0.300 1 799 77 77 ALA N N 134.085 0.300 1 800 78 78 GLU H H 9.353 0.030 1 801 78 78 GLU HA H 4.074 0.030 1 802 78 78 GLU HB2 H 2.096 0.030 2 803 78 78 GLU HB3 H 1.971 0.030 2 804 78 78 GLU HG2 H 2.395 0.030 2 805 78 78 GLU HG3 H 2.271 0.030 2 806 78 78 GLU C C 177.259 0.300 1 807 78 78 GLU CA C 57.394 0.300 1 808 78 78 GLU CB C 30.183 0.300 1 809 78 78 GLU CG C 37.051 0.300 1 810 78 78 GLU N N 114.657 0.300 1 811 79 79 GLY H H 7.546 0.030 1 812 79 79 GLY HA2 H 4.124 0.030 2 813 79 79 GLY HA3 H 3.740 0.030 2 814 79 79 GLY C C 174.324 0.300 1 815 79 79 GLY CA C 45.333 0.300 1 816 79 79 GLY N N 105.714 0.300 1 817 80 80 VAL H H 6.977 0.030 1 818 80 80 VAL HA H 4.552 0.030 1 819 80 80 VAL HB H 2.212 0.030 1 820 80 80 VAL HG1 H 0.836 0.030 1 821 80 80 VAL HG2 H 0.778 0.030 1 822 80 80 VAL C C 173.365 0.300 1 823 80 80 VAL CA C 58.887 0.300 1 824 80 80 VAL CB C 30.749 0.300 1 825 80 80 VAL CG1 C 23.878 0.300 2 826 80 80 VAL CG2 C 19.439 0.300 2 827 80 80 VAL N N 117.917 0.300 1 828 81 81 PRO HA H 4.337 0.030 1 829 81 81 PRO HB2 H 2.241 0.030 2 830 81 81 PRO HB3 H 2.048 0.030 2 831 81 81 PRO HD2 H 3.719 0.030 2 832 81 81 PRO HD3 H 3.247 0.030 2 833 81 81 PRO HG2 H 2.004 0.030 1 834 81 81 PRO HG3 H 2.004 0.030 1 835 81 81 PRO C C 178.242 0.300 1 836 81 81 PRO CA C 65.189 0.300 1 837 81 81 PRO CB C 31.615 0.300 1 838 81 81 PRO CD C 50.668 0.300 1 839 81 81 PRO CG C 27.329 0.300 1 840 82 82 GLU H H 9.625 0.030 1 841 82 82 GLU HA H 4.130 0.030 1 842 82 82 GLU HB2 H 1.983 0.030 1 843 82 82 GLU HB3 H 1.983 0.030 1 844 82 82 GLU HG2 H 2.341 0.030 1 845 82 82 GLU HG3 H 2.341 0.030 1 846 82 82 GLU C C 180.257 0.300 1 847 82 82 GLU CA C 59.768 0.300 1 848 82 82 GLU CB C 29.361 0.300 1 849 82 82 GLU CG C 36.542 0.300 1 850 82 82 GLU N N 118.063 0.300 1 851 83 83 VAL H H 7.274 0.030 1 852 83 83 VAL HA H 3.783 0.030 1 853 83 83 VAL HB H 1.959 0.030 1 854 83 83 VAL HG1 H 0.533 0.030 1 855 83 83 VAL HG2 H 0.866 0.030 1 856 83 83 VAL C C 176.901 0.300 1 857 83 83 VAL CA C 65.612 0.300 1 858 83 83 VAL CB C 32.101 0.300 1 859 83 83 VAL CG1 C 21.298 0.300 2 860 83 83 VAL CG2 C 23.152 0.300 2 861 83 83 VAL N N 119.137 0.300 1 862 84 84 SER H H 7.732 0.030 1 863 84 84 SER HA H 3.895 0.030 1 864 84 84 SER HB2 H 3.959 0.030 2 865 84 84 SER HB3 H 3.832 0.030 2 866 84 84 SER C C 175.966 0.300 1 867 84 84 SER CA C 61.917 0.300 1 868 84 84 SER CB C 62.166 0.300 1 869 84 84 SER N N 116.242 0.300 1 870 85 85 GLU H H 8.613 0.030 1 871 85 85 GLU HA H 4.046 0.030 1 872 85 85 GLU HB2 H 2.038 0.030 2 873 85 85 GLU HB3 H 1.914 0.030 2 874 85 85 GLU HG2 H 2.308 0.030 2 875 85 85 GLU HG3 H 2.136 0.030 2 876 85 85 GLU C C 179.911 0.300 1 877 85 85 GLU CA C 59.079 0.300 1 878 85 85 GLU CB C 29.568 0.300 1 879 85 85 GLU CG C 36.367 0.300 1 880 85 85 GLU N N 119.339 0.300 1 881 86 86 LYS H H 7.190 0.030 1 882 86 86 LYS HA H 3.861 0.030 1 883 86 86 LYS HB2 H 1.829 0.030 2 884 86 86 LYS HB3 H 1.660 0.030 2 885 86 86 LYS HD2 H 1.539 0.030 2 886 86 86 LYS HD3 H 1.462 0.030 2 887 86 86 LYS HE2 H 2.844 0.030 1 888 86 86 LYS HE3 H 2.844 0.030 1 889 86 86 LYS HG2 H 1.014 0.030 2 890 86 86 LYS HG3 H 0.468 0.030 2 891 86 86 LYS C C 177.716 0.300 1 892 86 86 LYS CA C 59.174 0.300 1 893 86 86 LYS CB C 32.169 0.300 1 894 86 86 LYS CD C 29.657 0.300 1 895 86 86 LYS CE C 42.187 0.300 1 896 86 86 LYS CG C 24.385 0.300 1 897 86 86 LYS N N 121.047 0.300 1 898 87 87 TYR H H 7.302 0.030 1 899 87 87 TYR HA H 4.567 0.030 1 900 87 87 TYR HB2 H 3.374 0.030 2 901 87 87 TYR HB3 H 2.176 0.030 2 902 87 87 TYR HD1 H 7.310 0.030 1 903 87 87 TYR HD2 H 7.310 0.030 1 904 87 87 TYR HE1 H 6.959 0.030 1 905 87 87 TYR HE2 H 6.959 0.030 1 906 87 87 TYR C C 173.231 0.300 1 907 87 87 TYR CA C 58.288 0.300 1 908 87 87 TYR CB C 38.251 0.300 1 909 87 87 TYR CD1 C 133.229 0.300 1 910 87 87 TYR CD2 C 133.229 0.300 1 911 87 87 TYR CE1 C 117.500 0.300 1 912 87 87 TYR CE2 C 117.500 0.300 1 913 87 87 TYR N N 112.601 0.300 1 914 88 88 GLU H H 7.598 0.030 1 915 88 88 GLU HA H 3.830 0.030 1 916 88 88 GLU HB2 H 2.190 0.030 2 917 88 88 GLU HB3 H 2.018 0.030 2 918 88 88 GLU HG2 H 2.127 0.030 2 919 88 88 GLU HG3 H 2.023 0.030 2 920 88 88 GLU C C 175.874 0.300 1 921 88 88 GLU CA C 56.910 0.300 1 922 88 88 GLU CB C 26.621 0.300 1 923 88 88 GLU CG C 36.834 0.300 1 924 88 88 GLU N N 115.794 0.300 1 925 89 89 ILE H H 8.361 0.030 1 926 89 89 ILE HA H 4.064 0.030 1 927 89 89 ILE HB H 1.802 0.030 1 928 89 89 ILE HD1 H -0.025 0.030 1 929 89 89 ILE HG12 H 1.046 0.030 2 930 89 89 ILE HG13 H 0.020 0.030 2 931 89 89 ILE HG2 H 0.546 0.030 1 932 89 89 ILE C C 175.648 0.300 1 933 89 89 ILE CA C 58.888 0.300 1 934 89 89 ILE CB C 34.874 0.300 1 935 89 89 ILE CD1 C 9.623 0.300 1 936 89 89 ILE CG1 C 25.553 0.300 1 937 89 89 ILE CG2 C 16.510 0.300 1 938 89 89 ILE N N 121.657 0.300 1 939 90 90 SER H H 8.838 0.030 1 940 90 90 SER HA H 4.555 0.030 1 941 90 90 SER HB2 H 3.908 0.030 2 942 90 90 SER HB3 H 3.674 0.030 2 943 90 90 SER C C 173.430 0.300 1 944 90 90 SER CA C 57.878 0.300 1 945 90 90 SER CB C 64.660 0.300 1 946 90 90 SER N N 122.982 0.300 1 947 91 91 SER H H 8.017 0.030 1 948 91 91 SER HA H 4.718 0.030 1 949 91 91 SER HB2 H 3.808 0.030 1 950 91 91 SER HB3 H 3.808 0.030 1 951 91 91 SER C C 172.406 0.300 1 952 91 91 SER CA C 57.278 0.300 1 953 91 91 SER CB C 64.885 0.300 1 954 91 91 SER N N 117.127 0.300 1 955 92 92 VAL H H 8.326 0.030 1 956 92 92 VAL HA H 4.656 0.030 1 957 92 92 VAL HB H 1.921 0.030 1 958 92 92 VAL HG1 H 0.494 0.030 1 959 92 92 VAL HG2 H 0.522 0.030 1 960 92 92 VAL C C 173.345 0.300 1 961 92 92 VAL CA C 57.364 0.300 1 962 92 92 VAL CB C 33.973 0.300 1 963 92 92 VAL CG1 C 21.630 0.300 2 964 92 92 VAL CG2 C 18.517 0.300 2 965 92 92 VAL N N 113.172 0.300 1 966 93 93 PRO HA H 5.038 0.030 1 967 93 93 PRO HB2 H 1.802 0.030 2 968 93 93 PRO HB3 H 3.392 0.030 2 969 93 93 PRO HD2 H 3.704 0.030 2 970 93 93 PRO HD3 H 3.596 0.030 2 971 93 93 PRO HG2 H 1.883 0.030 2 972 93 93 PRO HG3 H 1.810 0.030 2 973 93 93 PRO C C 177.582 0.300 1 974 93 93 PRO CA C 62.434 0.300 1 975 93 93 PRO CB C 35.250 0.300 1 976 93 93 PRO CD C 50.373 0.300 1 977 93 93 PRO CG C 25.081 0.300 1 978 94 94 THR H H 8.029 0.030 1 979 94 94 THR HA H 4.982 0.030 1 980 94 94 THR HB H 3.823 0.030 1 981 94 94 THR HG2 H 1.252 0.030 1 982 94 94 THR C C 171.766 0.300 1 983 94 94 THR CA C 63.652 0.300 1 984 94 94 THR CB C 72.872 0.300 1 985 94 94 THR CG2 C 22.057 0.300 1 986 94 94 THR N N 117.846 0.300 1 987 95 95 PHE H H 9.868 0.030 1 988 95 95 PHE HA H 6.142 0.030 1 989 95 95 PHE HB2 H 3.080 0.030 2 990 95 95 PHE HB3 H 2.465 0.030 2 991 95 95 PHE HD1 H 7.087 0.030 1 992 95 95 PHE HD2 H 7.087 0.030 1 993 95 95 PHE HE1 H 7.030 0.030 1 994 95 95 PHE HE2 H 7.030 0.030 1 995 95 95 PHE HZ H 6.349 0.030 1 996 95 95 PHE C C 175.461 0.300 1 997 95 95 PHE CA C 55.748 0.300 1 998 95 95 PHE CB C 41.679 0.300 1 999 95 95 PHE CD1 C 131.572 0.300 1 1000 95 95 PHE CD2 C 131.572 0.300 1 1001 95 95 PHE CE1 C 130.828 0.300 1 1002 95 95 PHE CE2 C 130.828 0.300 1 1003 95 95 PHE CZ C 129.237 0.300 1 1004 95 95 PHE N N 125.396 0.300 1 1005 96 96 LEU H H 8.984 0.030 1 1006 96 96 LEU HA H 5.131 0.030 1 1007 96 96 LEU HB2 H 1.790 0.030 2 1008 96 96 LEU HB3 H 1.229 0.030 2 1009 96 96 LEU HD1 H 0.799 0.030 1 1010 96 96 LEU HD2 H 0.949 0.030 1 1011 96 96 LEU HG H 1.671 0.030 1 1012 96 96 LEU C C 173.987 0.300 1 1013 96 96 LEU CA C 53.349 0.300 1 1014 96 96 LEU CB C 46.999 0.300 1 1015 96 96 LEU CD1 C 26.883 0.300 2 1016 96 96 LEU CD2 C 23.426 0.300 2 1017 96 96 LEU CG C 27.682 0.300 1 1018 96 96 LEU N N 120.662 0.300 1 1019 97 97 PHE H H 7.382 0.030 1 1020 97 97 PHE HA H 5.280 0.030 1 1021 97 97 PHE HB2 H 2.563 0.030 2 1022 97 97 PHE HB3 H 2.301 0.030 2 1023 97 97 PHE HD1 H 6.997 0.030 1 1024 97 97 PHE HD2 H 6.997 0.030 1 1025 97 97 PHE HE1 H 7.048 0.030 1 1026 97 97 PHE HE2 H 7.048 0.030 1 1027 97 97 PHE HZ H 7.048 0.030 1 1028 97 97 PHE C C 174.489 0.300 1 1029 97 97 PHE CA C 55.504 0.300 1 1030 97 97 PHE CB C 40.697 0.300 1 1031 97 97 PHE CD1 C 131.761 0.300 1 1032 97 97 PHE CD2 C 131.761 0.300 1 1033 97 97 PHE CE1 C 130.653 0.300 1 1034 97 97 PHE CE2 C 130.653 0.300 1 1035 97 97 PHE CZ C 129.650 0.300 1 1036 97 97 PHE N N 118.916 0.300 1 1037 98 98 PHE H H 9.766 0.030 1 1038 98 98 PHE HA H 5.643 0.030 1 1039 98 98 PHE HB2 H 2.749 0.030 2 1040 98 98 PHE HB3 H 2.638 0.030 2 1041 98 98 PHE HD1 H 6.729 0.030 1 1042 98 98 PHE HD2 H 6.729 0.030 1 1043 98 98 PHE HE1 H 7.102 0.030 1 1044 98 98 PHE HE2 H 7.102 0.030 1 1045 98 98 PHE HZ H 6.361 0.030 1 1046 98 98 PHE C C 175.976 0.300 1 1047 98 98 PHE CA C 56.837 0.300 1 1048 98 98 PHE CB C 43.986 0.300 1 1049 98 98 PHE CD1 C 131.808 0.300 1 1050 98 98 PHE CD2 C 131.808 0.300 1 1051 98 98 PHE CE1 C 131.055 0.300 1 1052 98 98 PHE CE2 C 131.055 0.300 1 1053 98 98 PHE CZ C 128.820 0.300 1 1054 98 98 PHE N N 121.247 0.300 1 1055 99 99 LYS H H 8.696 0.030 1 1056 99 99 LYS HA H 4.747 0.030 1 1057 99 99 LYS HB2 H 1.828 0.030 2 1058 99 99 LYS HB3 H 1.612 0.030 2 1059 99 99 LYS HD2 H 1.666 0.030 2 1060 99 99 LYS HE2 H 2.927 0.030 2 1061 99 99 LYS HE3 H 2.836 0.030 2 1062 99 99 LYS HG2 H 1.488 0.030 2 1063 99 99 LYS HG3 H 1.392 0.030 2 1064 99 99 LYS C C 176.935 0.300 1 1065 99 99 LYS CA C 57.219 0.300 1 1066 99 99 LYS CB C 37.394 0.300 1 1067 99 99 LYS CD C 29.756 0.300 1 1068 99 99 LYS CE C 42.641 0.300 1 1069 99 99 LYS CG C 26.370 0.300 1 1070 99 99 LYS N N 120.548 0.300 1 1071 100 100 ASN H H 9.552 0.030 1 1072 100 100 ASN HA H 4.484 0.030 1 1073 100 100 ASN HB2 H 3.176 0.030 2 1074 100 100 ASN HB3 H 2.653 0.030 2 1075 100 100 ASN HD21 H 7.664 0.030 2 1076 100 100 ASN HD22 H 6.917 0.030 2 1077 100 100 ASN C C 174.392 0.300 1 1078 100 100 ASN CA C 54.785 0.300 1 1079 100 100 ASN CB C 37.430 0.300 1 1080 100 100 ASN N N 126.132 0.300 1 1081 100 100 ASN ND2 N 112.349 0.300 1 1082 101 101 SER H H 9.751 0.030 1 1083 101 101 SER HA H 3.781 0.030 1 1084 101 101 SER HB2 H 4.138 0.030 2 1085 101 101 SER HB3 H 3.980 0.030 2 1086 101 101 SER C C 172.769 0.300 1 1087 101 101 SER CA C 60.266 0.300 1 1088 101 101 SER CB C 61.419 0.300 1 1089 101 101 SER N N 107.561 0.300 1 1090 102 102 GLN H H 8.011 0.030 1 1091 102 102 GLN HA H 4.835 0.030 1 1092 102 102 GLN HB2 H 2.121 0.030 2 1093 102 102 GLN HB3 H 1.982 0.030 2 1094 102 102 GLN HE21 H 7.490 0.030 2 1095 102 102 GLN HE22 H 6.929 0.030 2 1096 102 102 GLN HG2 H 2.431 0.030 1 1097 102 102 GLN HG3 H 2.431 0.030 1 1098 102 102 GLN C C 174.535 0.300 1 1099 102 102 GLN CA C 53.613 0.300 1 1100 102 102 GLN CB C 31.553 0.300 1 1101 102 102 GLN CG C 33.221 0.300 1 1102 102 102 GLN N N 118.556 0.300 1 1103 102 102 GLN NE2 N 112.419 0.300 1 1104 103 103 LYS H H 8.908 0.030 1 1105 103 103 LYS HA H 3.927 0.030 1 1106 103 103 LYS HB2 H 1.846 0.030 2 1107 103 103 LYS HB3 H 1.512 0.030 2 1108 103 103 LYS HD2 H 1.612 0.030 2 1109 103 103 LYS HD3 H 1.656 0.030 2 1110 103 103 LYS HE2 H 2.999 0.030 1 1111 103 103 LYS HE3 H 2.999 0.030 1 1112 103 103 LYS HG2 H 1.279 0.030 2 1113 103 103 LYS HG3 H 1.080 0.030 2 1114 103 103 LYS C C 177.294 0.300 1 1115 103 103 LYS CA C 56.294 0.300 1 1116 103 103 LYS CB C 31.026 0.300 1 1117 103 103 LYS CD C 29.477 0.300 1 1118 103 103 LYS CE C 41.101 0.300 1 1119 103 103 LYS CG C 24.094 0.300 1 1120 103 103 LYS N N 125.266 0.300 1 1121 104 104 ILE H H 8.944 0.030 1 1122 104 104 ILE HA H 4.563 0.030 1 1123 104 104 ILE HB H 1.880 0.030 1 1124 104 104 ILE HD1 H 0.344 0.030 1 1125 104 104 ILE HG12 H 0.655 0.030 2 1126 104 104 ILE HG13 H 0.590 0.030 2 1127 104 104 ILE HG2 H 0.871 0.030 1 1128 104 104 ILE C C 174.998 0.300 1 1129 104 104 ILE CA C 60.709 0.300 1 1130 104 104 ILE CB C 40.218 0.300 1 1131 104 104 ILE CD1 C 13.986 0.300 1 1132 104 104 ILE CG1 C 26.379 0.300 1 1133 104 104 ILE CG2 C 18.675 0.300 1 1134 104 104 ILE N N 121.376 0.300 1 1135 105 105 ASP H H 7.694 0.030 1 1136 105 105 ASP HA H 4.676 0.030 1 1137 105 105 ASP HB2 H 2.320 0.030 2 1138 105 105 ASP HB3 H 1.753 0.030 2 1139 105 105 ASP C C 173.442 0.300 1 1140 105 105 ASP CA C 52.924 0.300 1 1141 105 105 ASP CB C 41.954 0.300 1 1142 105 105 ASP N N 118.155 0.300 1 1143 106 106 ARG H H 9.665 0.030 1 1144 106 106 ARG HA H 5.380 0.030 1 1145 106 106 ARG HB2 H 1.721 0.030 1 1146 106 106 ARG HB3 H 1.721 0.030 1 1147 106 106 ARG HD2 H 3.133 0.030 2 1148 106 106 ARG HD3 H 2.987 0.030 2 1149 106 106 ARG HE H 9.021 0.030 1 1150 106 106 ARG HG2 H 1.538 0.030 2 1151 106 106 ARG HG3 H 1.486 0.030 2 1152 106 106 ARG C C 173.260 0.300 1 1153 106 106 ARG CA C 55.381 0.300 1 1154 106 106 ARG CB C 34.362 0.300 1 1155 106 106 ARG CD C 44.104 0.300 1 1156 106 106 ARG CG C 27.713 0.300 1 1157 106 106 ARG N N 121.570 0.300 1 1158 106 106 ARG NE N 88.403 0.300 1 1159 107 107 LEU H H 9.488 0.030 1 1160 107 107 LEU HA H 5.010 0.030 1 1161 107 107 LEU HB2 H 2.212 0.030 2 1162 107 107 LEU HB3 H 1.338 0.030 2 1163 107 107 LEU HD1 H 0.891 0.030 1 1164 107 107 LEU HD2 H 1.043 0.030 1 1165 107 107 LEU HG H 1.876 0.030 1 1166 107 107 LEU C C 173.814 0.300 1 1167 107 107 LEU CA C 54.112 0.300 1 1168 107 107 LEU CB C 47.266 0.300 1 1169 107 107 LEU CD1 C 27.275 0.300 2 1170 107 107 LEU CD2 C 24.042 0.300 2 1171 107 107 LEU CG C 27.254 0.300 1 1172 107 107 LEU N N 126.217 0.300 1 1173 108 108 ASP H H 9.169 0.030 1 1174 108 108 ASP HA H 5.187 0.030 1 1175 108 108 ASP HB2 H 2.696 0.030 1 1176 108 108 ASP HB3 H 2.696 0.030 1 1177 108 108 ASP C C 175.549 0.300 1 1178 108 108 ASP CA C 54.443 0.300 1 1179 108 108 ASP CB C 41.897 0.300 1 1180 108 108 ASP N N 129.391 0.300 1 1181 109 109 GLY H H 8.010 0.030 1 1182 109 109 GLY HA2 H 4.380 0.030 2 1183 109 109 GLY HA3 H 3.737 0.030 2 1184 109 109 GLY C C 172.824 0.300 1 1185 109 109 GLY CA C 44.879 0.300 1 1186 109 109 GLY N N 110.438 0.300 1 1187 110 110 ALA H H 8.184 0.030 1 1188 110 110 ALA HA H 4.393 0.030 1 1189 110 110 ALA HB H 1.258 0.030 1 1190 110 110 ALA C C 175.815 0.300 1 1191 110 110 ALA CA C 50.932 0.300 1 1192 110 110 ALA CB C 18.127 0.300 1 1193 110 110 ALA N N 120.305 0.300 1 1194 111 111 HIS H H 7.313 0.030 1 1195 111 111 HIS HA H 5.057 0.030 1 1196 111 111 HIS HB2 H 3.418 0.030 2 1197 111 111 HIS HB3 H 2.911 0.030 2 1198 111 111 HIS HD2 H 7.166 0.030 1 1199 111 111 HIS HE1 H 7.973 0.030 1 1200 111 111 HIS C C 174.622 0.300 1 1201 111 111 HIS CA C 53.627 0.300 1 1202 111 111 HIS CB C 30.811 0.300 1 1203 111 111 HIS CD2 C 120.055 0.300 1 1204 111 111 HIS CE1 C 138.521 0.300 1 1205 111 111 HIS N N 122.644 0.300 1 1206 112 112 ALA H H 9.182 0.030 1 1207 112 112 ALA HA H 3.986 0.030 1 1208 112 112 ALA HB H 1.493 0.030 1 1209 112 112 ALA C C 176.076 0.300 1 1210 112 112 ALA CA C 57.247 0.300 1 1211 112 112 ALA CB C 16.716 0.300 1 1212 112 112 ALA N N 126.726 0.300 1 1213 113 113 PRO HA H 4.308 0.030 1 1214 113 113 PRO HB2 H 2.348 0.030 2 1215 113 113 PRO HB3 H 1.887 0.030 2 1216 113 113 PRO HD2 H 3.834 0.030 2 1217 113 113 PRO HD3 H 3.718 0.030 2 1218 113 113 PRO HG2 H 2.170 0.030 2 1219 113 113 PRO HG3 H 1.959 0.030 2 1220 113 113 PRO C C 179.578 0.300 1 1221 113 113 PRO CA C 66.225 0.300 1 1222 113 113 PRO CB C 30.778 0.300 1 1223 113 113 PRO CD C 50.713 0.300 1 1224 113 113 PRO CG C 28.527 0.300 1 1225 114 114 GLU H H 7.832 0.030 1 1226 114 114 GLU HA H 4.044 0.030 1 1227 114 114 GLU HB2 H 2.068 0.030 2 1228 114 114 GLU HB3 H 1.906 0.030 2 1229 114 114 GLU HG2 H 2.313 0.030 2 1230 114 114 GLU HG3 H 2.190 0.030 2 1231 114 114 GLU C C 178.343 0.300 1 1232 114 114 GLU CA C 59.182 0.300 1 1233 114 114 GLU CB C 29.394 0.300 1 1234 114 114 GLU CG C 36.709 0.300 1 1235 114 114 GLU N N 118.080 0.300 1 1236 115 115 LEU H H 8.197 0.030 1 1237 115 115 LEU HA H 3.779 0.030 1 1238 115 115 LEU HB2 H 1.765 0.030 2 1239 115 115 LEU HB3 H 0.895 0.030 2 1240 115 115 LEU HD1 H 0.257 0.030 1 1241 115 115 LEU HD2 H 0.173 0.030 1 1242 115 115 LEU HG H 1.149 0.030 1 1243 115 115 LEU C C 177.538 0.300 1 1244 115 115 LEU CA C 58.888 0.300 1 1245 115 115 LEU CB C 40.941 0.300 1 1246 115 115 LEU CD1 C 22.810 0.300 2 1247 115 115 LEU CD2 C 25.719 0.300 2 1248 115 115 LEU CG C 26.692 0.300 1 1249 115 115 LEU N N 121.429 0.300 1 1250 116 116 THR H H 8.045 0.030 1 1251 116 116 THR HA H 3.563 0.030 1 1252 116 116 THR HB H 4.209 0.030 1 1253 116 116 THR HG2 H 1.131 0.030 1 1254 116 116 THR C C 175.528 0.300 1 1255 116 116 THR CA C 67.621 0.300 1 1256 116 116 THR CB C 68.629 0.300 1 1257 116 116 THR CG2 C 20.893 0.300 1 1258 116 116 THR N N 113.952 0.300 1 1259 117 117 LYS H H 7.800 0.030 1 1260 117 117 LYS HA H 3.950 0.030 1 1261 117 117 LYS HB2 H 1.817 0.030 2 1262 117 117 LYS HB3 H 1.784 0.030 2 1263 117 117 LYS HD2 H 1.592 0.030 2 1264 117 117 LYS HE2 H 2.875 0.030 1 1265 117 117 LYS HE3 H 2.875 0.030 1 1266 117 117 LYS HG2 H 1.502 0.030 2 1267 117 117 LYS HG3 H 1.352 0.030 2 1268 117 117 LYS C C 179.594 0.300 1 1269 117 117 LYS CA C 59.578 0.300 1 1270 117 117 LYS CB C 32.683 0.300 1 1271 117 117 LYS CD C 29.360 0.300 1 1272 117 117 LYS CE C 41.913 0.300 1 1273 117 117 LYS CG C 25.138 0.300 1 1274 117 117 LYS N N 120.035 0.300 1 1275 118 118 LYS H H 8.199 0.030 1 1276 118 118 LYS HA H 3.714 0.030 1 1277 118 118 LYS HB2 H 1.835 0.030 2 1278 118 118 LYS HB3 H 1.056 0.030 2 1279 118 118 LYS HD2 H 1.218 0.030 2 1280 118 118 LYS HD3 H 1.058 0.030 2 1281 118 118 LYS HE2 H 3.133 0.030 2 1282 118 118 LYS HE3 H 2.952 0.030 2 1283 118 118 LYS HG2 H 1.532 0.030 2 1284 118 118 LYS HG3 H 1.195 0.030 2 1285 118 118 LYS C C 178.123 0.300 1 1286 118 118 LYS CA C 60.398 0.300 1 1287 118 118 LYS CB C 34.323 0.300 1 1288 118 118 LYS CD C 30.097 0.300 1 1289 118 118 LYS CE C 41.752 0.300 1 1290 118 118 LYS CG C 26.616 0.300 1 1291 118 118 LYS N N 119.679 0.300 1 1292 119 119 VAL H H 8.581 0.030 1 1293 119 119 VAL HA H 3.561 0.030 1 1294 119 119 VAL HB H 2.297 0.030 1 1295 119 119 VAL HG1 H 1.074 0.030 1 1296 119 119 VAL HG2 H 1.301 0.030 1 1297 119 119 VAL C C 176.981 0.300 1 1298 119 119 VAL CA C 67.648 0.300 1 1299 119 119 VAL CB C 31.409 0.300 1 1300 119 119 VAL CG1 C 23.344 0.300 2 1301 119 119 VAL CG2 C 24.830 0.300 2 1302 119 119 VAL N N 117.843 0.300 1 1303 120 120 GLN H H 8.183 0.030 1 1304 120 120 GLN HA H 3.852 0.030 1 1305 120 120 GLN HB2 H 2.106 0.030 2 1306 120 120 GLN HB3 H 1.982 0.030 2 1307 120 120 GLN HE21 H 7.360 0.030 2 1308 120 120 GLN HE22 H 6.658 0.030 2 1309 120 120 GLN HG2 H 2.568 0.030 2 1310 120 120 GLN HG3 H 2.360 0.030 2 1311 120 120 GLN C C 178.995 0.300 1 1312 120 120 GLN CA C 59.153 0.300 1 1313 120 120 GLN CB C 27.785 0.300 1 1314 120 120 GLN CG C 33.763 0.300 1 1315 120 120 GLN N N 115.456 0.300 1 1316 120 120 GLN NE2 N 110.596 0.300 1 1317 121 121 ARG H H 7.917 0.030 1 1318 121 121 ARG HA H 3.936 0.030 1 1319 121 121 ARG HB2 H 1.708 0.030 2 1320 121 121 ARG HB3 H 1.454 0.030 2 1321 121 121 ARG HD2 H 2.845 0.030 2 1322 121 121 ARG HD3 H 2.762 0.030 2 1323 121 121 ARG HG2 H 1.304 0.030 2 1324 121 121 ARG HG3 H 1.063 0.030 2 1325 121 121 ARG C C 178.987 0.300 1 1326 121 121 ARG CA C 58.874 0.300 1 1327 121 121 ARG CB C 29.887 0.300 1 1328 121 121 ARG CD C 43.419 0.300 1 1329 121 121 ARG CG C 26.643 0.300 1 1330 121 121 ARG N N 118.895 0.300 1 1331 122 122 HIS H H 7.860 0.030 1 1332 122 122 HIS HA H 4.699 0.030 1 1333 122 122 HIS HB2 H 3.022 0.030 2 1334 122 122 HIS HB3 H 2.891 0.030 2 1335 122 122 HIS HD2 H 6.202 0.030 1 1336 122 122 HIS HE1 H 7.546 0.030 1 1337 122 122 HIS C C 177.125 0.300 1 1338 122 122 HIS CA C 57.965 0.300 1 1339 122 122 HIS CB C 32.957 0.300 1 1340 122 122 HIS CD2 C 118.179 0.300 1 1341 122 122 HIS CE1 C 138.131 0.300 1 1342 122 122 HIS N N 116.069 0.300 1 1343 123 123 ALA H H 8.393 0.030 1 1344 123 123 ALA HA H 4.222 0.030 1 1345 123 123 ALA HB H 1.410 0.030 1 1346 123 123 ALA C C 178.129 0.300 1 1347 123 123 ALA CA C 53.730 0.300 1 1348 123 123 ALA CB C 19.257 0.300 1 1349 123 123 ALA N N 121.943 0.300 1 1350 124 124 SER H H 7.551 0.030 1 1351 124 124 SER HA H 4.508 0.030 1 1352 124 124 SER HB2 H 3.963 0.030 1 1353 124 124 SER HB3 H 3.963 0.030 1 1354 124 124 SER C C 174.353 0.300 1 1355 124 124 SER CA C 58.514 0.300 1 1356 124 124 SER CB C 64.090 0.300 1 1357 124 124 SER N N 112.381 0.300 1 1358 125 125 SER H H 8.167 0.030 1 1359 125 125 SER HA H 4.551 0.030 1 1360 125 125 SER HB2 H 3.927 0.030 2 1361 125 125 SER C C 174.672 0.300 1 1362 125 125 SER CA C 58.464 0.300 1 1363 125 125 SER CB C 64.262 0.300 1 1364 125 125 SER N N 117.249 0.300 1 1365 126 126 GLY H H 8.288 0.030 1 1366 126 126 GLY HA2 H 4.177 0.030 2 1367 126 126 GLY HA3 H 4.115 0.030 2 1368 126 126 GLY C C 171.909 0.300 1 1369 126 126 GLY CA C 44.712 0.300 1 1370 126 126 GLY N N 110.572 0.300 1 1371 127 127 PRO HA H 4.489 0.030 1 1372 127 127 PRO HB2 H 2.299 0.030 2 1373 127 127 PRO HB3 H 1.982 0.030 2 1374 127 127 PRO HD2 H 3.641 0.030 1 1375 127 127 PRO HD3 H 3.641 0.030 1 1376 127 127 PRO HG2 H 2.023 0.030 2 1377 127 127 PRO C C 177.403 0.300 1 1378 127 127 PRO CA C 63.299 0.300 1 1379 127 127 PRO CB C 32.234 0.300 1 1380 127 127 PRO CD C 49.845 0.300 1 1381 127 127 PRO CG C 27.154 0.300 1 1382 128 128 SER H H 8.541 0.030 1 1383 128 128 SER HA H 4.480 0.030 1 1384 128 128 SER HB2 H 3.889 0.030 2 1385 128 128 SER C C 174.616 0.300 1 1386 128 128 SER CA C 58.391 0.300 1 1387 128 128 SER CB C 63.885 0.300 1 1388 128 128 SER N N 116.410 0.300 1 1389 129 129 SER H H 8.331 0.030 1 1390 129 129 SER HA H 4.480 0.030 1 1391 129 129 SER HB2 H 3.860 0.030 2 1392 129 129 SER C C 173.936 0.300 1 1393 129 129 SER CA C 58.332 0.300 1 1394 129 129 SER CB C 64.227 0.300 1 1395 129 129 SER N N 117.793 0.300 1 1396 130 130 GLY H H 8.067 0.030 1 1397 130 130 GLY HA2 H 3.795 0.030 2 1398 130 130 GLY HA3 H 3.741 0.030 2 1399 130 130 GLY C C 178.969 0.300 1 1400 130 130 GLY CA C 46.208 0.300 1 1401 130 130 GLY N N 116.885 0.300 1 stop_ save_