data_11100 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the first thioredoxin domain of mouse Protein disulfide-isomerase A6 ; _BMRB_accession_number 11100 _BMRB_flat_file_name bmr11100.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" 695 "13C chemical shifts" 536 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-17 original author . stop_ _Original_release_date 2011-02-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the first thioredoxin domain of mouse Protein disulfide-isomerase A6 ; _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 'Protein disulfide-isomerase A6' _Enzyme_commission_number E.C.5.3.4.1 loop_ _Mol_system_component_name _Mol_label '1st thioredoxin domain' $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 '1st thioredoxin domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; GSSGSSGAVSGLYSSSDDVI ELTPSNFNREVIQSDGLWLV EFYAPWCGHCQRLTPEWKKA ATALKDVVKVGAVNADKHQS LGGQYGVQGFPTIKIFGANK NKPEDYQGGRTGEAIVDAAL SALRSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ALA 9 VAL 10 SER 11 GLY 12 LEU 13 TYR 14 SER 15 SER 16 SER 17 ASP 18 ASP 19 VAL 20 ILE 21 GLU 22 LEU 23 THR 24 PRO 25 SER 26 ASN 27 PHE 28 ASN 29 ARG 30 GLU 31 VAL 32 ILE 33 GLN 34 SER 35 ASP 36 GLY 37 LEU 38 TRP 39 LEU 40 VAL 41 GLU 42 PHE 43 TYR 44 ALA 45 PRO 46 TRP 47 CYS 48 GLY 49 HIS 50 CYS 51 GLN 52 ARG 53 LEU 54 THR 55 PRO 56 GLU 57 TRP 58 LYS 59 LYS 60 ALA 61 ALA 62 THR 63 ALA 64 LEU 65 LYS 66 ASP 67 VAL 68 VAL 69 LYS 70 VAL 71 GLY 72 ALA 73 VAL 74 ASN 75 ALA 76 ASP 77 LYS 78 HIS 79 GLN 80 SER 81 LEU 82 GLY 83 GLY 84 GLN 85 TYR 86 GLY 87 VAL 88 GLN 89 GLY 90 PHE 91 PRO 92 THR 93 ILE 94 LYS 95 ILE 96 PHE 97 GLY 98 ALA 99 ASN 100 LYS 101 ASN 102 LYS 103 PRO 104 GLU 105 ASP 106 TYR 107 GLN 108 GLY 109 GLY 110 ARG 111 THR 112 GLY 113 GLU 114 ALA 115 ILE 116 VAL 117 ASP 118 ALA 119 ALA 120 LEU 121 SER 122 ALA 123 LEU 124 ARG 125 SER 126 GLY 127 PRO 128 SER 129 SER 130 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2DML "The Solution Structure Of The First Thioredoxin Domain Of Mouse Protein Disulfide-Isomerase A6" 100.00 130 100.00 100.00 4.42e-89 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 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . P050509-11 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 [U-2H] 'sodium chloride' 100 mM 'natural abundance' d-DTT 1 mM [U-2H] 'sodium azide' 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_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 M 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_chemical_shift_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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $CYANA stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '1st thioredoxin domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 SER HA H 4.483 0.030 1 2 6 6 SER HB2 H 3.906 0.030 2 3 6 6 SER C C 175.060 0.300 1 4 6 6 SER CA C 58.734 0.300 1 5 6 6 SER CB C 63.656 0.300 1 6 7 7 GLY H H 8.400 0.030 1 7 7 7 GLY HA2 H 3.950 0.030 1 8 7 7 GLY HA3 H 3.950 0.030 1 9 7 7 GLY C C 173.853 0.300 1 10 7 7 GLY CA C 45.255 0.300 1 11 7 7 GLY N N 110.771 0.300 1 12 8 8 ALA H H 8.124 0.030 1 13 8 8 ALA HA H 4.358 0.030 1 14 8 8 ALA HB H 1.361 0.030 1 15 8 8 ALA C C 177.820 0.300 1 16 8 8 ALA CA C 52.437 0.300 1 17 8 8 ALA CB C 19.322 0.300 1 18 8 8 ALA N N 123.881 0.300 1 19 9 9 VAL H H 8.185 0.030 1 20 9 9 VAL HA H 4.172 0.030 1 21 9 9 VAL HB H 2.098 0.030 1 22 9 9 VAL HG1 H 0.937 0.030 1 23 9 9 VAL HG2 H 0.934 0.030 1 24 9 9 VAL C C 176.307 0.300 1 25 9 9 VAL CA C 62.197 0.300 1 26 9 9 VAL CB C 32.871 0.300 1 27 9 9 VAL CG1 C 20.494 0.300 2 28 9 9 VAL CG2 C 21.158 0.300 2 29 9 9 VAL N N 119.532 0.300 1 30 10 10 SER H H 8.495 0.030 1 31 10 10 SER HA H 4.507 0.030 1 32 10 10 SER HB2 H 3.884 0.030 2 33 10 10 SER C C 174.630 0.300 1 34 10 10 SER CA C 58.482 0.300 1 35 10 10 SER CB C 63.989 0.300 1 36 10 10 SER N N 119.684 0.300 1 37 11 11 GLY H H 8.164 0.030 1 38 11 11 GLY HA2 H 4.192 0.030 1 39 11 11 GLY HA3 H 4.192 0.030 1 40 11 11 GLY C C 173.502 0.300 1 41 11 11 GLY CA C 45.221 0.300 1 42 11 11 GLY N N 109.925 0.300 1 43 12 12 LEU H H 7.601 0.030 1 44 12 12 LEU HA H 4.077 0.030 1 45 12 12 LEU HB2 H 0.731 0.030 2 46 12 12 LEU HB3 H 0.411 0.030 2 47 12 12 LEU HD1 H 0.279 0.030 1 48 12 12 LEU HD2 H 0.655 0.030 1 49 12 12 LEU HG H 1.158 0.030 1 50 12 12 LEU C C 175.767 0.300 1 51 12 12 LEU CA C 55.527 0.300 1 52 12 12 LEU CB C 42.245 0.300 1 53 12 12 LEU CD1 C 24.998 0.300 2 54 12 12 LEU CD2 C 22.082 0.300 2 55 12 12 LEU CG C 27.121 0.300 1 56 12 12 LEU N N 118.783 0.300 1 57 13 13 TYR H H 7.757 0.030 1 58 13 13 TYR HA H 4.790 0.030 1 59 13 13 TYR HB2 H 3.444 0.030 2 60 13 13 TYR HB3 H 2.713 0.030 2 61 13 13 TYR HD1 H 6.984 0.030 1 62 13 13 TYR HD2 H 6.984 0.030 1 63 13 13 TYR HE1 H 6.363 0.030 1 64 13 13 TYR HE2 H 6.363 0.030 1 65 13 13 TYR C C 174.885 0.300 1 66 13 13 TYR CA C 57.182 0.300 1 67 13 13 TYR CB C 40.197 0.300 1 68 13 13 TYR CD1 C 133.232 0.300 1 69 13 13 TYR CD2 C 133.232 0.300 1 70 13 13 TYR CE1 C 119.424 0.300 1 71 13 13 TYR CE2 C 119.424 0.300 1 72 13 13 TYR N N 115.975 0.300 1 73 14 14 SER H H 9.573 0.030 1 74 14 14 SER HA H 4.944 0.030 1 75 14 14 SER HB2 H 4.070 0.030 2 76 14 14 SER HB3 H 3.824 0.030 2 77 14 14 SER C C 176.227 0.300 1 78 14 14 SER CA C 57.269 0.300 1 79 14 14 SER CB C 66.459 0.300 1 80 14 14 SER N N 118.246 0.300 1 81 15 15 SER HA H 4.430 0.030 1 82 15 15 SER HB2 H 4.083 0.030 2 83 15 15 SER HB3 H 4.007 0.030 2 84 15 15 SER C C 174.951 0.300 1 85 15 15 SER CA C 60.652 0.300 1 86 15 15 SER CB C 62.913 0.300 1 87 16 16 SER H H 7.979 0.030 1 88 16 16 SER HA H 4.483 0.030 1 89 16 16 SER HB2 H 3.882 0.030 2 90 16 16 SER C C 174.385 0.300 1 91 16 16 SER CA C 58.810 0.300 1 92 16 16 SER CB C 63.376 0.300 1 93 16 16 SER N N 114.521 0.300 1 94 17 17 ASP H H 7.706 0.030 1 95 17 17 ASP HA H 4.824 0.030 1 96 17 17 ASP HB2 H 3.148 0.030 2 97 17 17 ASP HB3 H 2.685 0.030 2 98 17 17 ASP C C 175.255 0.300 1 99 17 17 ASP CA C 54.125 0.300 1 100 17 17 ASP CB C 42.970 0.300 1 101 17 17 ASP N N 121.149 0.300 1 102 18 18 ASP H H 8.895 0.030 1 103 18 18 ASP HA H 4.707 0.030 1 104 18 18 ASP HB2 H 2.552 0.030 2 105 18 18 ASP HB3 H 2.091 0.030 2 106 18 18 ASP C C 174.831 0.300 1 107 18 18 ASP CA C 55.567 0.300 1 108 18 18 ASP CB C 41.270 0.300 1 109 18 18 ASP N N 116.620 0.300 1 110 19 19 VAL H H 7.084 0.030 1 111 19 19 VAL HA H 3.627 0.030 1 112 19 19 VAL HB H 1.654 0.030 1 113 19 19 VAL HG1 H 0.075 0.030 1 114 19 19 VAL HG2 H 0.554 0.030 1 115 19 19 VAL C C 175.153 0.300 1 116 19 19 VAL CA C 61.506 0.300 1 117 19 19 VAL CB C 32.977 0.300 1 118 19 19 VAL CG1 C 21.210 0.300 2 119 19 19 VAL CG2 C 22.104 0.300 2 120 19 19 VAL N N 120.478 0.300 1 121 20 20 ILE H H 9.157 0.030 1 122 20 20 ILE HA H 4.035 0.030 1 123 20 20 ILE HB H 1.972 0.030 1 124 20 20 ILE HD1 H 0.790 0.030 1 125 20 20 ILE HG12 H 1.594 0.030 2 126 20 20 ILE HG13 H 1.269 0.030 2 127 20 20 ILE HG2 H 0.929 0.030 1 128 20 20 ILE C C 175.340 0.300 1 129 20 20 ILE CA C 60.712 0.300 1 130 20 20 ILE CB C 39.052 0.300 1 131 20 20 ILE CD1 C 12.931 0.300 1 132 20 20 ILE CG1 C 27.980 0.300 1 133 20 20 ILE CG2 C 17.152 0.300 1 134 20 20 ILE N N 130.356 0.300 1 135 21 21 GLU H H 8.703 0.030 1 136 21 21 GLU HA H 4.491 0.030 1 137 21 21 GLU HB2 H 2.115 0.030 2 138 21 21 GLU HB3 H 2.061 0.030 2 139 21 21 GLU HG2 H 2.254 0.030 2 140 21 21 GLU HG3 H 2.215 0.030 2 141 21 21 GLU C C 175.746 0.300 1 142 21 21 GLU CA C 57.154 0.300 1 143 21 21 GLU CB C 29.663 0.300 1 144 21 21 GLU CG C 36.024 0.300 1 145 21 21 GLU N N 129.687 0.300 1 146 22 22 LEU H H 8.965 0.030 1 147 22 22 LEU HA H 5.127 0.030 1 148 22 22 LEU HB2 H 1.736 0.030 2 149 22 22 LEU HB3 H 1.086 0.030 2 150 22 22 LEU HD1 H 0.390 0.030 1 151 22 22 LEU HD2 H 0.382 0.030 1 152 22 22 LEU HG H 1.625 0.030 1 153 22 22 LEU C C 175.530 0.300 1 154 22 22 LEU CA C 53.321 0.300 1 155 22 22 LEU CB C 45.204 0.300 1 156 22 22 LEU CD1 C 26.998 0.300 2 157 22 22 LEU CD2 C 22.861 0.300 2 158 22 22 LEU CG C 26.169 0.300 1 159 22 22 LEU N N 130.122 0.300 1 160 23 23 THR H H 9.342 0.030 1 161 23 23 THR HA H 4.323 0.030 1 162 23 23 THR HB H 4.163 0.030 1 163 23 23 THR HG2 H 1.146 0.030 1 164 23 23 THR C C 172.826 0.300 1 165 23 23 THR CA C 58.582 0.300 1 166 23 23 THR CB C 69.556 0.300 1 167 23 23 THR CG2 C 21.117 0.300 1 168 23 23 THR N N 113.209 0.300 1 169 24 24 PRO HA H 4.237 0.030 1 170 24 24 PRO HB2 H 1.889 0.030 2 171 24 24 PRO HB3 H 2.463 0.030 2 172 24 24 PRO HD2 H 3.340 0.030 2 173 24 24 PRO HD3 H 2.529 0.030 2 174 24 24 PRO HG2 H 2.271 0.030 2 175 24 24 PRO HG3 H 1.707 0.030 2 176 24 24 PRO CA C 65.482 0.300 1 177 24 24 PRO CB C 31.512 0.300 1 178 24 24 PRO CD C 49.528 0.300 1 179 24 24 PRO CG C 28.905 0.300 1 180 25 25 SER HA H 4.380 0.030 1 181 25 25 SER HB2 H 3.830 0.030 2 182 25 25 SER HB3 H 3.747 0.030 2 183 25 25 SER C C 175.091 0.300 1 184 25 25 SER CA C 60.475 0.300 1 185 25 25 SER CB C 63.137 0.300 1 186 26 26 ASN H H 7.669 0.030 1 187 26 26 ASN HA H 4.927 0.030 1 188 26 26 ASN HB2 H 3.201 0.030 2 189 26 26 ASN HB3 H 2.677 0.030 2 190 26 26 ASN HD21 H 7.639 0.030 2 191 26 26 ASN HD22 H 6.678 0.030 2 192 26 26 ASN C C 176.820 0.300 1 193 26 26 ASN CA C 52.439 0.300 1 194 26 26 ASN CB C 39.916 0.300 1 195 26 26 ASN N N 117.526 0.300 1 196 26 26 ASN ND2 N 105.905 0.300 1 197 27 27 PHE H H 8.220 0.030 1 198 27 27 PHE HA H 3.431 0.030 1 199 27 27 PHE HB2 H 3.040 0.030 2 200 27 27 PHE HB3 H 2.960 0.030 2 201 27 27 PHE HD1 H 6.787 0.030 1 202 27 27 PHE HD2 H 6.787 0.030 1 203 27 27 PHE HE1 H 6.741 0.030 1 204 27 27 PHE HE2 H 6.741 0.030 1 205 27 27 PHE HZ H 6.322 0.030 1 206 27 27 PHE C C 177.168 0.300 1 207 27 27 PHE CA C 63.889 0.300 1 208 27 27 PHE CB C 39.920 0.300 1 209 27 27 PHE CD1 C 131.835 0.300 1 210 27 27 PHE CD2 C 131.835 0.300 1 211 27 27 PHE CE1 C 130.404 0.300 1 212 27 27 PHE CE2 C 130.404 0.300 1 213 27 27 PHE CZ C 128.790 0.300 1 214 27 27 PHE N N 122.654 0.300 1 215 28 28 ASN H H 8.812 0.030 1 216 28 28 ASN HA H 4.095 0.030 1 217 28 28 ASN HB2 H 2.802 0.030 2 218 28 28 ASN HB3 H 2.667 0.030 2 219 28 28 ASN HD21 H 7.752 0.030 2 220 28 28 ASN HD22 H 6.975 0.030 2 221 28 28 ASN C C 175.985 0.300 1 222 28 28 ASN CA C 57.148 0.300 1 223 28 28 ASN CB C 38.577 0.300 1 224 28 28 ASN N N 116.770 0.300 1 225 28 28 ASN ND2 N 112.911 0.300 1 226 29 29 ARG H H 8.053 0.030 1 227 29 29 ARG HA H 3.779 0.030 1 228 29 29 ARG HB2 H 1.609 0.030 2 229 29 29 ARG HB3 H 1.790 0.030 2 230 29 29 ARG HD2 H 3.229 0.030 2 231 29 29 ARG HD3 H 3.172 0.030 2 232 29 29 ARG HG2 H 1.535 0.030 1 233 29 29 ARG HG3 H 1.535 0.030 1 234 29 29 ARG C C 177.149 0.300 1 235 29 29 ARG CA C 58.717 0.300 1 236 29 29 ARG CB C 30.197 0.300 1 237 29 29 ARG CD C 43.283 0.300 1 238 29 29 ARG CG C 27.053 0.300 1 239 29 29 ARG N N 117.289 0.300 1 240 30 30 GLU H H 7.960 0.030 1 241 30 30 GLU HA H 4.038 0.030 1 242 30 30 GLU HB2 H 1.962 0.030 2 243 30 30 GLU HB3 H 1.199 0.030 2 244 30 30 GLU HG2 H 2.205 0.030 2 245 30 30 GLU HG3 H 2.050 0.030 2 246 30 30 GLU C C 176.200 0.300 1 247 30 30 GLU CA C 58.069 0.300 1 248 30 30 GLU CB C 29.704 0.300 1 249 30 30 GLU CG C 35.877 0.300 1 250 30 30 GLU N N 113.274 0.300 1 251 31 31 VAL H H 7.230 0.030 1 252 31 31 VAL HA H 2.334 0.030 1 253 31 31 VAL HB H 0.301 0.030 1 254 31 31 VAL HG1 H -0.855 0.030 1 255 31 31 VAL HG2 H -1.489 0.030 1 256 31 31 VAL C C 176.999 0.300 1 257 31 31 VAL CA C 63.402 0.300 1 258 31 31 VAL CB C 31.432 0.300 1 259 31 31 VAL CG1 C 19.733 0.300 2 260 31 31 VAL CG2 C 20.281 0.300 2 261 31 31 VAL N N 113.973 0.300 1 262 32 32 ILE H H 6.421 0.030 1 263 32 32 ILE HA H 3.446 0.030 1 264 32 32 ILE HB H 2.435 0.030 1 265 32 32 ILE HD1 H 0.846 0.030 1 266 32 32 ILE HG12 H 1.556 0.030 2 267 32 32 ILE HG13 H 1.346 0.030 2 268 32 32 ILE HG2 H 0.891 0.030 1 269 32 32 ILE C C 177.855 0.300 1 270 32 32 ILE CA C 62.272 0.300 1 271 32 32 ILE CB C 34.615 0.300 1 272 32 32 ILE CD1 C 9.927 0.300 1 273 32 32 ILE CG1 C 27.601 0.300 1 274 32 32 ILE CG2 C 17.556 0.300 1 275 32 32 ILE N N 116.533 0.300 1 276 33 33 GLN H H 7.717 0.030 1 277 33 33 GLN HA H 4.257 0.030 1 278 33 33 GLN HB2 H 2.312 0.030 2 279 33 33 GLN HB3 H 1.992 0.030 2 280 33 33 GLN HE21 H 7.463 0.030 2 281 33 33 GLN HE22 H 6.743 0.030 2 282 33 33 GLN HG2 H 2.273 0.030 1 283 33 33 GLN HG3 H 2.273 0.030 1 284 33 33 GLN C C 175.427 0.300 1 285 33 33 GLN CA C 55.225 0.300 1 286 33 33 GLN CB C 27.581 0.300 1 287 33 33 GLN CG C 34.024 0.300 1 288 33 33 GLN N N 114.839 0.300 1 289 33 33 GLN NE2 N 111.698 0.300 1 290 34 34 SER H H 7.114 0.030 1 291 34 34 SER HA H 4.583 0.030 1 292 34 34 SER HB2 H 4.215 0.030 2 293 34 34 SER HB3 H 3.965 0.030 2 294 34 34 SER C C 174.793 0.300 1 295 34 34 SER CA C 57.602 0.300 1 296 34 34 SER CB C 66.026 0.300 1 297 34 34 SER N N 113.199 0.300 1 298 35 35 ASP H H 8.632 0.030 1 299 35 35 ASP HA H 4.886 0.030 1 300 35 35 ASP HB2 H 2.737 0.030 1 301 35 35 ASP HB3 H 2.737 0.030 1 302 35 35 ASP C C 177.227 0.300 1 303 35 35 ASP CA C 54.040 0.300 1 304 35 35 ASP CB C 41.328 0.300 1 305 35 35 ASP N N 122.803 0.300 1 306 36 36 GLY H H 8.382 0.030 1 307 36 36 GLY HA2 H 4.224 0.030 2 308 36 36 GLY HA3 H 3.713 0.030 2 309 36 36 GLY C C 173.063 0.300 1 310 36 36 GLY CA C 44.358 0.300 1 311 36 36 GLY N N 108.856 0.300 1 312 37 37 LEU H H 8.358 0.030 1 313 37 37 LEU HA H 4.747 0.030 1 314 37 37 LEU HB2 H 1.709 0.030 2 315 37 37 LEU HB3 H 1.548 0.030 2 316 37 37 LEU HD1 H 0.906 0.030 1 317 37 37 LEU HD2 H 0.822 0.030 1 318 37 37 LEU HG H 1.498 0.030 1 319 37 37 LEU C C 175.808 0.300 1 320 37 37 LEU CA C 55.691 0.300 1 321 37 37 LEU CB C 43.427 0.300 1 322 37 37 LEU CD1 C 25.067 0.300 2 323 37 37 LEU CD2 C 26.968 0.300 2 324 37 37 LEU CG C 27.605 0.300 1 325 37 37 LEU N N 123.495 0.300 1 326 38 38 TRP H H 8.681 0.030 1 327 38 38 TRP HA H 5.517 0.030 1 328 38 38 TRP HB2 H 3.031 0.030 2 329 38 38 TRP HB3 H 2.830 0.030 2 330 38 38 TRP HD1 H 6.992 0.030 1 331 38 38 TRP HE1 H 9.100 0.030 1 332 38 38 TRP HE3 H 7.020 0.030 1 333 38 38 TRP HH2 H 6.919 0.030 1 334 38 38 TRP HZ2 H 7.348 0.030 1 335 38 38 TRP HZ3 H 6.493 0.030 1 336 38 38 TRP C C 176.077 0.300 1 337 38 38 TRP CA C 55.985 0.300 1 338 38 38 TRP CB C 34.241 0.300 1 339 38 38 TRP CD1 C 124.434 0.300 1 340 38 38 TRP CE3 C 119.669 0.300 1 341 38 38 TRP CH2 C 124.347 0.300 1 342 38 38 TRP CZ2 C 116.625 0.300 1 343 38 38 TRP CZ3 C 120.943 0.300 1 344 38 38 TRP N N 125.395 0.300 1 345 38 38 TRP NE1 N 128.914 0.300 1 346 39 39 LEU H H 8.890 0.030 1 347 39 39 LEU HA H 5.329 0.030 1 348 39 39 LEU HB2 H 1.698 0.030 2 349 39 39 LEU HB3 H 1.629 0.030 2 350 39 39 LEU HD1 H 0.519 0.030 1 351 39 39 LEU HD2 H 0.671 0.030 1 352 39 39 LEU HG H 1.554 0.030 1 353 39 39 LEU C C 176.710 0.300 1 354 39 39 LEU CA C 54.121 0.300 1 355 39 39 LEU CB C 45.002 0.300 1 356 39 39 LEU CD1 C 25.266 0.300 2 357 39 39 LEU CD2 C 24.727 0.300 2 358 39 39 LEU CG C 28.453 0.300 1 359 39 39 LEU N N 121.471 0.300 1 360 40 40 VAL H H 9.486 0.030 1 361 40 40 VAL HA H 4.690 0.030 1 362 40 40 VAL HB H 2.026 0.030 1 363 40 40 VAL HG1 H 0.255 0.030 1 364 40 40 VAL HG2 H 0.681 0.030 1 365 40 40 VAL C C 173.610 0.300 1 366 40 40 VAL CA C 61.684 0.300 1 367 40 40 VAL CB C 36.145 0.300 1 368 40 40 VAL CG1 C 22.812 0.300 2 369 40 40 VAL CG2 C 22.558 0.300 2 370 40 40 VAL N N 120.472 0.300 1 371 41 41 GLU H H 8.149 0.030 1 372 41 41 GLU HA H 4.695 0.030 1 373 41 41 GLU HB2 H 1.723 0.030 2 374 41 41 GLU HB3 H 0.227 0.030 2 375 41 41 GLU HG2 H 1.520 0.030 2 376 41 41 GLU HG3 H 1.689 0.030 2 377 41 41 GLU C C 174.367 0.300 1 378 41 41 GLU CA C 53.723 0.300 1 379 41 41 GLU CB C 27.201 0.300 1 380 41 41 GLU CG C 31.193 0.300 1 381 41 41 GLU N N 128.241 0.300 1 382 42 42 PHE H H 10.005 0.030 1 383 42 42 PHE HA H 5.418 0.030 1 384 42 42 PHE HB2 H 3.351 0.030 2 385 42 42 PHE HB3 H 2.777 0.030 2 386 42 42 PHE HD1 H 7.179 0.030 1 387 42 42 PHE HD2 H 7.179 0.030 1 388 42 42 PHE HE1 H 6.966 0.030 1 389 42 42 PHE HE2 H 6.966 0.030 1 390 42 42 PHE HZ H 6.858 0.030 1 391 42 42 PHE C C 175.024 0.300 1 392 42 42 PHE CA C 57.144 0.300 1 393 42 42 PHE CB C 40.005 0.300 1 394 42 42 PHE CD1 C 132.175 0.300 1 395 42 42 PHE CD2 C 132.175 0.300 1 396 42 42 PHE CE1 C 130.352 0.300 1 397 42 42 PHE CE2 C 130.352 0.300 1 398 42 42 PHE CZ C 128.977 0.300 1 399 42 42 PHE N N 129.529 0.300 1 400 43 43 TYR H H 9.116 0.030 1 401 43 43 TYR HA H 5.237 0.030 1 402 43 43 TYR HB2 H 2.678 0.030 2 403 43 43 TYR HB3 H 2.434 0.030 2 404 43 43 TYR HD1 H 6.416 0.030 1 405 43 43 TYR HD2 H 6.416 0.030 1 406 43 43 TYR HE1 H 6.550 0.030 1 407 43 43 TYR HE2 H 6.550 0.030 1 408 43 43 TYR C C 170.656 0.300 1 409 43 43 TYR CA C 55.251 0.300 1 410 43 43 TYR CB C 43.419 0.300 1 411 43 43 TYR CD1 C 133.363 0.300 1 412 43 43 TYR CD2 C 133.363 0.300 1 413 43 43 TYR CE1 C 117.129 0.300 1 414 43 43 TYR CE2 C 117.129 0.300 1 415 43 43 TYR N N 121.295 0.300 1 416 44 44 ALA H H 7.211 0.030 1 417 44 44 ALA HA H 4.194 0.030 1 418 44 44 ALA HB H -0.547 0.030 1 419 44 44 ALA C C 176.655 0.300 1 420 44 44 ALA CA C 48.229 0.300 1 421 44 44 ALA CB C 20.046 0.300 1 422 44 44 ALA N N 119.540 0.300 1 423 45 45 PRO HA H 4.084 0.030 1 424 45 45 PRO HB2 H 2.185 0.030 2 425 45 45 PRO HB3 H 2.085 0.030 2 426 45 45 PRO HD2 H 3.543 0.030 2 427 45 45 PRO HD3 H 3.389 0.030 2 428 45 45 PRO HG2 H 2.277 0.030 2 429 45 45 PRO HG3 H 2.094 0.030 2 430 45 45 PRO C C 175.122 0.300 1 431 45 45 PRO CA C 64.728 0.300 1 432 45 45 PRO CB C 31.881 0.300 1 433 45 45 PRO CD C 50.774 0.300 1 434 45 45 PRO CG C 28.482 0.300 1 435 46 46 TRP H H 6.061 0.030 1 436 46 46 TRP HA H 4.377 0.030 1 437 46 46 TRP HB2 H 3.607 0.030 2 438 46 46 TRP HB3 H 3.129 0.030 2 439 46 46 TRP HD1 H 7.285 0.030 1 440 46 46 TRP HE1 H 10.235 0.030 1 441 46 46 TRP HE3 H 7.325 0.030 1 442 46 46 TRP HH2 H 7.454 0.030 1 443 46 46 TRP HZ2 H 7.518 0.030 1 444 46 46 TRP HZ3 H 7.301 0.030 1 445 46 46 TRP C C 175.230 0.300 1 446 46 46 TRP CA C 53.529 0.300 1 447 46 46 TRP CB C 29.454 0.300 1 448 46 46 TRP CD1 C 128.195 0.300 1 449 46 46 TRP CE3 C 121.283 0.300 1 450 46 46 TRP CH2 C 125.579 0.300 1 451 46 46 TRP CZ2 C 115.034 0.300 1 452 46 46 TRP CZ3 C 122.270 0.300 1 453 46 46 TRP N N 110.580 0.300 1 454 46 46 TRP NE1 N 131.677 0.300 1 455 47 47 CYS H H 6.605 0.030 1 456 47 47 CYS HA H 4.355 0.030 1 457 47 47 CYS HB2 H 2.636 0.030 2 458 47 47 CYS HB3 H 2.139 0.030 2 459 47 47 CYS C C 177.694 0.300 1 460 47 47 CYS CA C 59.516 0.300 1 461 47 47 CYS CB C 29.218 0.300 1 462 47 47 CYS N N 126.650 0.300 1 463 48 48 GLY H H 8.990 0.030 1 464 48 48 GLY HA2 H 3.935 0.030 2 465 48 48 GLY HA3 H 3.712 0.030 2 466 48 48 GLY C C 176.760 0.300 1 467 48 48 GLY CA C 47.553 0.300 1 468 48 48 GLY N N 119.152 0.300 1 469 49 49 HIS H H 9.168 0.030 1 470 49 49 HIS HA H 4.503 0.030 1 471 49 49 HIS HB2 H 3.413 0.030 2 472 49 49 HIS HB3 H 3.002 0.030 2 473 49 49 HIS HD2 H 7.299 0.030 1 474 49 49 HIS C C 180.426 0.300 1 475 49 49 HIS CA C 59.458 0.300 1 476 49 49 HIS CB C 31.235 0.300 1 477 49 49 HIS CD2 C 119.764 0.300 1 478 49 49 HIS N N 125.998 0.300 1 479 50 50 CYS H H 9.769 0.030 1 480 50 50 CYS HA H 3.899 0.030 1 481 50 50 CYS HB2 H 3.548 0.030 2 482 50 50 CYS HB3 H 2.347 0.030 2 483 50 50 CYS C C 178.791 0.300 1 484 50 50 CYS CA C 64.238 0.300 1 485 50 50 CYS CB C 28.828 0.300 1 486 50 50 CYS N N 127.407 0.300 1 487 51 51 GLN H H 8.993 0.030 1 488 51 51 GLN HA H 3.833 0.030 1 489 51 51 GLN HB2 H 2.092 0.030 1 490 51 51 GLN HB3 H 2.092 0.030 1 491 51 51 GLN HE21 H 7.463 0.030 2 492 51 51 GLN HE22 H 6.789 0.030 2 493 51 51 GLN HG2 H 2.491 0.030 2 494 51 51 GLN HG3 H 2.385 0.030 2 495 51 51 GLN C C 179.180 0.300 1 496 51 51 GLN CA C 59.693 0.300 1 497 51 51 GLN CB C 27.197 0.300 1 498 51 51 GLN CG C 33.180 0.300 1 499 51 51 GLN N N 122.354 0.300 1 500 51 51 GLN NE2 N 109.339 0.300 1 501 52 52 ARG H H 7.820 0.030 1 502 52 52 ARG HA H 4.149 0.030 1 503 52 52 ARG HB2 H 1.980 0.030 1 504 52 52 ARG HB3 H 1.980 0.030 1 505 52 52 ARG HD2 H 3.320 0.030 2 506 52 52 ARG HD3 H 3.242 0.030 2 507 52 52 ARG HG2 H 1.715 0.030 2 508 52 52 ARG HG3 H 1.913 0.030 2 509 52 52 ARG C C 177.492 0.300 1 510 52 52 ARG CA C 58.934 0.300 1 511 52 52 ARG CB C 30.493 0.300 1 512 52 52 ARG CD C 43.333 0.300 1 513 52 52 ARG CG C 28.415 0.300 1 514 52 52 ARG N N 118.445 0.300 1 515 53 53 LEU H H 7.455 0.030 1 516 53 53 LEU HA H 4.472 0.030 1 517 53 53 LEU HB2 H 1.888 0.030 2 518 53 53 LEU HB3 H 1.618 0.030 2 519 53 53 LEU HD1 H 1.076 0.030 1 520 53 53 LEU HD2 H 0.683 0.030 1 521 53 53 LEU HG H 1.813 0.030 1 522 53 53 LEU C C 177.514 0.300 1 523 53 53 LEU CA C 55.810 0.300 1 524 53 53 LEU CB C 42.448 0.300 1 525 53 53 LEU CD1 C 24.341 0.300 2 526 53 53 LEU CD2 C 26.231 0.300 2 527 53 53 LEU CG C 27.513 0.300 1 528 53 53 LEU N N 118.281 0.300 1 529 54 54 THR H H 7.541 0.030 1 530 54 54 THR HA H 4.344 0.030 1 531 54 54 THR HB H 4.310 0.030 1 532 54 54 THR HG2 H 0.992 0.030 1 533 54 54 THR C C 172.901 0.300 1 534 54 54 THR CA C 66.544 0.300 1 535 54 54 THR CB C 68.339 0.300 1 536 54 54 THR CG2 C 22.581 0.300 1 537 54 54 THR N N 116.046 0.300 1 538 55 55 PRO HA H 4.362 0.030 1 539 55 55 PRO HB2 H 2.398 0.030 2 540 55 55 PRO HB3 H 1.985 0.030 2 541 55 55 PRO HD2 H 3.604 0.030 2 542 55 55 PRO HD3 H 4.095 0.030 2 543 55 55 PRO HG2 H 2.151 0.030 2 544 55 55 PRO C C 180.257 0.300 1 545 55 55 PRO CA C 65.959 0.300 1 546 55 55 PRO CB C 31.080 0.300 1 547 55 55 PRO CD C 49.980 0.300 1 548 55 55 PRO CG C 28.668 0.300 1 549 56 56 GLU H H 7.371 0.030 1 550 56 56 GLU HA H 4.271 0.030 1 551 56 56 GLU HB2 H 2.330 0.030 2 552 56 56 GLU HB3 H 2.160 0.030 2 553 56 56 GLU HG2 H 2.890 0.030 2 554 56 56 GLU HG3 H 2.469 0.030 2 555 56 56 GLU C C 177.517 0.300 1 556 56 56 GLU CA C 57.544 0.300 1 557 56 56 GLU CB C 29.255 0.300 1 558 56 56 GLU CG C 35.519 0.300 1 559 56 56 GLU N N 116.606 0.300 1 560 57 57 TRP H H 8.610 0.030 1 561 57 57 TRP HA H 4.279 0.030 1 562 57 57 TRP HB2 H 3.630 0.030 2 563 57 57 TRP HB3 H 2.949 0.030 2 564 57 57 TRP HD1 H 6.398 0.030 1 565 57 57 TRP HE1 H 8.301 0.030 1 566 57 57 TRP HE3 H 7.191 0.030 1 567 57 57 TRP HH2 H 6.813 0.030 1 568 57 57 TRP HZ2 H 7.442 0.030 1 569 57 57 TRP HZ3 H 6.664 0.030 1 570 57 57 TRP C C 178.271 0.300 1 571 57 57 TRP CA C 59.747 0.300 1 572 57 57 TRP CB C 30.928 0.300 1 573 57 57 TRP CD1 C 125.787 0.300 1 574 57 57 TRP CE3 C 119.102 0.300 1 575 57 57 TRP CH2 C 123.788 0.300 1 576 57 57 TRP CZ2 C 115.751 0.300 1 577 57 57 TRP CZ3 C 120.437 0.300 1 578 57 57 TRP N N 123.625 0.300 1 579 57 57 TRP NE1 N 124.598 0.300 1 580 58 58 LYS H H 8.288 0.030 1 581 58 58 LYS HA H 3.793 0.030 1 582 58 58 LYS HB2 H 2.054 0.030 2 583 58 58 LYS HB3 H 1.832 0.030 2 584 58 58 LYS HD2 H 1.777 0.030 1 585 58 58 LYS HD3 H 1.777 0.030 1 586 58 58 LYS HE2 H 3.231 0.030 2 587 58 58 LYS HE3 H 2.892 0.030 2 588 58 58 LYS HG2 H 1.468 0.030 2 589 58 58 LYS HG3 H 2.045 0.030 2 590 58 58 LYS C C 179.230 0.300 1 591 58 58 LYS CA C 60.257 0.300 1 592 58 58 LYS CB C 33.444 0.300 1 593 58 58 LYS CD C 30.444 0.300 1 594 58 58 LYS CE C 41.800 0.300 1 595 58 58 LYS CG C 27.040 0.300 1 596 58 58 LYS N N 114.720 0.300 1 597 59 59 LYS H H 7.506 0.030 1 598 59 59 LYS HA H 3.921 0.030 1 599 59 59 LYS HB2 H 1.987 0.030 2 600 59 59 LYS HB3 H 1.890 0.030 2 601 59 59 LYS HD2 H 1.771 0.030 2 602 59 59 LYS HD3 H 1.688 0.030 2 603 59 59 LYS HE2 H 2.914 0.030 1 604 59 59 LYS HE3 H 2.914 0.030 1 605 59 59 LYS HG2 H 1.414 0.030 2 606 59 59 LYS HG3 H 1.631 0.030 2 607 59 59 LYS C C 179.597 0.300 1 608 59 59 LYS CA C 59.727 0.300 1 609 59 59 LYS CB C 32.712 0.300 1 610 59 59 LYS CD C 29.925 0.300 1 611 59 59 LYS CE C 41.844 0.300 1 612 59 59 LYS CG C 25.103 0.300 1 613 59 59 LYS N N 118.297 0.300 1 614 60 60 ALA H H 8.124 0.030 1 615 60 60 ALA HA H 3.646 0.030 1 616 60 60 ALA HB H 1.024 0.030 1 617 60 60 ALA C C 178.052 0.300 1 618 60 60 ALA CA C 54.619 0.300 1 619 60 60 ALA CB C 17.201 0.300 1 620 60 60 ALA N N 122.119 0.300 1 621 61 61 ALA H H 7.931 0.030 1 622 61 61 ALA HA H 3.487 0.030 1 623 61 61 ALA HB H 0.980 0.030 1 624 61 61 ALA C C 180.450 0.300 1 625 61 61 ALA CA C 54.563 0.300 1 626 61 61 ALA CB C 18.766 0.300 1 627 61 61 ALA N N 118.122 0.300 1 628 62 62 THR H H 8.099 0.030 1 629 62 62 THR HA H 3.920 0.030 1 630 62 62 THR HB H 3.873 0.030 1 631 62 62 THR HG2 H 1.204 0.030 1 632 62 62 THR C C 176.825 0.300 1 633 62 62 THR CA C 66.430 0.300 1 634 62 62 THR CB C 69.068 0.300 1 635 62 62 THR CG2 C 22.396 0.300 1 636 62 62 THR N N 115.400 0.300 1 637 63 63 ALA H H 8.042 0.030 1 638 63 63 ALA HA H 4.042 0.030 1 639 63 63 ALA HB H 1.373 0.030 1 640 63 63 ALA C C 179.936 0.300 1 641 63 63 ALA CA C 54.847 0.300 1 642 63 63 ALA CB C 18.864 0.300 1 643 63 63 ALA N N 123.694 0.300 1 644 64 64 LEU H H 7.609 0.030 1 645 64 64 LEU HA H 4.191 0.030 1 646 64 64 LEU HB2 H 1.763 0.030 2 647 64 64 LEU HB3 H 1.439 0.030 2 648 64 64 LEU HD1 H 0.327 0.030 1 649 64 64 LEU HD2 H 0.770 0.030 1 650 64 64 LEU HG H 1.621 0.030 1 651 64 64 LEU C C 175.486 0.300 1 652 64 64 LEU CA C 53.608 0.300 1 653 64 64 LEU CB C 41.885 0.300 1 654 64 64 LEU CD1 C 25.150 0.300 2 655 64 64 LEU CD2 C 22.162 0.300 2 656 64 64 LEU CG C 26.249 0.300 1 657 64 64 LEU N N 114.881 0.300 1 658 65 65 LYS H H 7.003 0.030 1 659 65 65 LYS HA H 4.013 0.030 1 660 65 65 LYS HB2 H 1.840 0.030 2 661 65 65 LYS HB3 H 1.757 0.030 2 662 65 65 LYS HD2 H 1.670 0.030 2 663 65 65 LYS HD3 H 1.569 0.030 2 664 65 65 LYS HE2 H 2.964 0.030 2 665 65 65 LYS HG2 H 1.419 0.030 2 666 65 65 LYS HG3 H 1.336 0.030 2 667 65 65 LYS C C 176.785 0.300 1 668 65 65 LYS CA C 59.263 0.300 1 669 65 65 LYS CB C 32.719 0.300 1 670 65 65 LYS CD C 29.476 0.300 1 671 65 65 LYS CE C 42.118 0.300 1 672 65 65 LYS CG C 24.086 0.300 1 673 65 65 LYS N N 123.535 0.300 1 674 66 66 ASP H H 8.764 0.030 1 675 66 66 ASP HA H 4.241 0.030 1 676 66 66 ASP HB2 H 2.960 0.030 2 677 66 66 ASP HB3 H 2.801 0.030 2 678 66 66 ASP C C 175.326 0.300 1 679 66 66 ASP CA C 57.228 0.300 1 680 66 66 ASP CB C 39.870 0.300 1 681 66 66 ASP N N 119.071 0.300 1 682 67 67 VAL H H 8.433 0.030 1 683 67 67 VAL HA H 4.203 0.030 1 684 67 67 VAL HB H 1.856 0.030 1 685 67 67 VAL HG1 H 0.847 0.030 1 686 67 67 VAL HG2 H 0.784 0.030 1 687 67 67 VAL C C 175.271 0.300 1 688 67 67 VAL CA C 64.058 0.300 1 689 67 67 VAL CB C 34.654 0.300 1 690 67 67 VAL CG1 C 21.845 0.300 2 691 67 67 VAL CG2 C 20.410 0.300 2 692 67 67 VAL N N 118.114 0.300 1 693 68 68 VAL H H 8.337 0.030 1 694 68 68 VAL HA H 3.990 0.030 1 695 68 68 VAL HB H 1.752 0.030 1 696 68 68 VAL HG1 H 0.670 0.030 1 697 68 68 VAL HG2 H 0.848 0.030 1 698 68 68 VAL C C 174.235 0.300 1 699 68 68 VAL CA C 61.463 0.300 1 700 68 68 VAL CB C 36.866 0.300 1 701 68 68 VAL CG1 C 21.437 0.300 2 702 68 68 VAL CG2 C 23.470 0.300 2 703 68 68 VAL N N 120.035 0.300 1 704 69 69 LYS H H 7.265 0.030 1 705 69 69 LYS HA H 3.585 0.030 1 706 69 69 LYS HB2 H -0.494 0.030 2 707 69 69 LYS HB3 H -1.013 0.030 2 708 69 69 LYS HD2 H 1.212 0.030 2 709 69 69 LYS HD3 H 1.007 0.030 2 710 69 69 LYS HE2 H 2.716 0.030 1 711 69 69 LYS HE3 H 2.716 0.030 1 712 69 69 LYS HG2 H 0.705 0.030 1 713 69 69 LYS HG3 H 0.705 0.030 1 714 69 69 LYS C C 173.473 0.300 1 715 69 69 LYS CA C 55.865 0.300 1 716 69 69 LYS CB C 29.872 0.300 1 717 69 69 LYS CD C 28.616 0.300 1 718 69 69 LYS CE C 42.395 0.300 1 719 69 69 LYS CG C 25.087 0.300 1 720 69 69 LYS N N 127.128 0.300 1 721 70 70 VAL H H 8.340 0.030 1 722 70 70 VAL HA H 4.660 0.030 1 723 70 70 VAL HB H 1.431 0.030 1 724 70 70 VAL HG1 H -0.012 0.030 1 725 70 70 VAL HG2 H 0.299 0.030 1 726 70 70 VAL C C 175.010 0.300 1 727 70 70 VAL CA C 61.475 0.300 1 728 70 70 VAL CB C 33.064 0.300 1 729 70 70 VAL CG1 C 20.853 0.300 2 730 70 70 VAL CG2 C 22.241 0.300 2 731 70 70 VAL N N 122.986 0.300 1 732 71 71 GLY H H 9.614 0.030 1 733 71 71 GLY HA2 H 5.868 0.030 2 734 71 71 GLY HA3 H 3.853 0.030 2 735 71 71 GLY C C 174.307 0.300 1 736 71 71 GLY CA C 44.505 0.300 1 737 71 71 GLY N N 111.612 0.300 1 738 72 72 ALA H H 8.751 0.030 1 739 72 72 ALA HA H 5.450 0.030 1 740 72 72 ALA HB H 1.338 0.030 1 741 72 72 ALA C C 173.911 0.300 1 742 72 72 ALA CA C 51.691 0.300 1 743 72 72 ALA CB C 24.322 0.300 1 744 72 72 ALA N N 123.296 0.300 1 745 73 73 VAL H H 9.113 0.030 1 746 73 73 VAL HA H 4.482 0.030 1 747 73 73 VAL HB H 1.368 0.030 1 748 73 73 VAL HG1 H 0.740 0.030 1 749 73 73 VAL HG2 H 0.456 0.030 1 750 73 73 VAL C C 173.899 0.300 1 751 73 73 VAL CA C 59.825 0.300 1 752 73 73 VAL CB C 35.990 0.300 1 753 73 73 VAL CG1 C 20.743 0.300 2 754 73 73 VAL CG2 C 21.755 0.300 2 755 73 73 VAL N N 120.524 0.300 1 756 74 74 ASN H H 9.530 0.030 1 757 74 74 ASN HA H 3.185 0.030 1 758 74 74 ASN HB2 H 2.962 0.030 2 759 74 74 ASN HB3 H 2.782 0.030 2 760 74 74 ASN HD21 H 7.809 0.030 2 761 74 74 ASN HD22 H 7.303 0.030 2 762 74 74 ASN C C 173.980 0.300 1 763 74 74 ASN CA C 51.053 0.300 1 764 74 74 ASN CB C 35.779 0.300 1 765 74 74 ASN N N 126.146 0.300 1 766 74 74 ASN ND2 N 110.334 0.300 1 767 75 75 ALA H H 8.633 0.030 1 768 75 75 ALA HA H 4.102 0.030 1 769 75 75 ALA HB H 1.561 0.030 1 770 75 75 ALA C C 176.432 0.300 1 771 75 75 ALA CA C 52.004 0.300 1 772 75 75 ALA CB C 19.695 0.300 1 773 75 75 ALA N N 130.274 0.300 1 774 76 76 ASP H H 7.644 0.030 1 775 76 76 ASP HA H 4.613 0.030 1 776 76 76 ASP HB2 H 2.925 0.030 2 777 76 76 ASP HB3 H 2.345 0.030 2 778 76 76 ASP C C 175.985 0.300 1 779 76 76 ASP CA C 56.473 0.300 1 780 76 76 ASP CB C 43.402 0.300 1 781 76 76 ASP N N 118.108 0.300 1 782 77 77 LYS H H 6.676 0.030 1 783 77 77 LYS HA H 4.010 0.030 1 784 77 77 LYS HB2 H 0.940 0.030 2 785 77 77 LYS HB3 H 1.502 0.030 2 786 77 77 LYS HD2 H 1.512 0.030 1 787 77 77 LYS HD3 H 1.512 0.030 1 788 77 77 LYS HE2 H 2.947 0.030 2 789 77 77 LYS HG2 H 0.625 0.030 2 790 77 77 LYS HG3 H 1.045 0.030 2 791 77 77 LYS C C 177.343 0.300 1 792 77 77 LYS CA C 57.258 0.300 1 793 77 77 LYS CB C 34.159 0.300 1 794 77 77 LYS CD C 29.313 0.300 1 795 77 77 LYS CE C 41.981 0.300 1 796 77 77 LYS CG C 24.314 0.300 1 797 77 77 LYS N N 117.652 0.300 1 798 78 78 HIS H H 8.381 0.030 1 799 78 78 HIS HA H 5.233 0.030 1 800 78 78 HIS HB2 H 3.078 0.030 2 801 78 78 HIS HB3 H 2.833 0.030 2 802 78 78 HIS HD2 H 7.222 0.030 1 803 78 78 HIS HE1 H 7.869 0.030 1 804 78 78 HIS C C 176.310 0.300 1 805 78 78 HIS CA C 53.093 0.300 1 806 78 78 HIS CB C 28.584 0.300 1 807 78 78 HIS CD2 C 119.120 0.300 1 808 78 78 HIS CE1 C 138.774 0.300 1 809 78 78 HIS N N 119.179 0.300 1 810 79 79 GLN H H 7.707 0.030 1 811 79 79 GLN HA H 4.272 0.030 1 812 79 79 GLN HB2 H 2.186 0.030 2 813 79 79 GLN HB3 H 2.077 0.030 2 814 79 79 GLN HE21 H 7.713 0.030 2 815 79 79 GLN HE22 H 6.876 0.030 2 816 79 79 GLN HG2 H 2.570 0.030 1 817 79 79 GLN HG3 H 2.570 0.030 1 818 79 79 GLN C C 179.691 0.300 1 819 79 79 GLN CA C 59.121 0.300 1 820 79 79 GLN CB C 28.286 0.300 1 821 79 79 GLN CG C 33.994 0.300 1 822 79 79 GLN N N 121.408 0.300 1 823 79 79 GLN NE2 N 111.726 0.300 1 824 80 80 SER HA H 4.244 0.030 1 825 80 80 SER HB2 H 3.956 0.030 1 826 80 80 SER HB3 H 3.956 0.030 1 827 80 80 SER C C 176.984 0.300 1 828 80 80 SER CA C 60.988 0.300 1 829 80 80 SER CB C 61.789 0.300 1 830 81 81 LEU H H 7.242 0.030 1 831 81 81 LEU HA H 4.265 0.030 1 832 81 81 LEU HB2 H 1.690 0.030 2 833 81 81 LEU HB3 H 1.517 0.030 2 834 81 81 LEU HD1 H 0.395 0.030 1 835 81 81 LEU HD2 H 0.461 0.030 1 836 81 81 LEU HG H 1.447 0.030 1 837 81 81 LEU C C 178.389 0.300 1 838 81 81 LEU CA C 57.321 0.300 1 839 81 81 LEU CB C 42.919 0.300 1 840 81 81 LEU CD1 C 24.127 0.300 2 841 81 81 LEU CD2 C 23.754 0.300 2 842 81 81 LEU CG C 27.609 0.300 1 843 81 81 LEU N N 124.293 0.300 1 844 82 82 GLY H H 7.738 0.030 1 845 82 82 GLY HA2 H 4.024 0.030 2 846 82 82 GLY HA3 H 3.616 0.030 2 847 82 82 GLY C C 176.670 0.300 1 848 82 82 GLY CA C 47.371 0.300 1 849 82 82 GLY N N 102.722 0.300 1 850 83 83 GLY H H 8.497 0.030 1 851 83 83 GLY HA2 H 3.879 0.030 1 852 83 83 GLY HA3 H 3.879 0.030 1 853 83 83 GLY C C 177.316 0.300 1 854 83 83 GLY CA C 46.959 0.300 1 855 83 83 GLY N N 108.816 0.300 1 856 84 84 GLN H H 7.745 0.030 1 857 84 84 GLN HA H 3.832 0.030 1 858 84 84 GLN HB2 H 1.987 0.030 2 859 84 84 GLN HB3 H 1.647 0.030 2 860 84 84 GLN HE21 H 7.074 0.030 2 861 84 84 GLN HE22 H 6.625 0.030 2 862 84 84 GLN HG2 H 1.936 0.030 2 863 84 84 GLN HG3 H 1.715 0.030 2 864 84 84 GLN C C 176.620 0.300 1 865 84 84 GLN CA C 58.099 0.300 1 866 84 84 GLN CB C 28.241 0.300 1 867 84 84 GLN CG C 33.148 0.300 1 868 84 84 GLN N N 121.867 0.300 1 869 84 84 GLN NE2 N 110.573 0.300 1 870 85 85 TYR H H 6.872 0.030 1 871 85 85 TYR HA H 4.534 0.030 1 872 85 85 TYR HB2 H 3.109 0.030 2 873 85 85 TYR HB3 H 1.979 0.030 2 874 85 85 TYR HD1 H 7.202 0.030 1 875 85 85 TYR HD2 H 7.202 0.030 1 876 85 85 TYR HE1 H 6.673 0.030 1 877 85 85 TYR HE2 H 6.673 0.030 1 878 85 85 TYR C C 174.815 0.300 1 879 85 85 TYR CA C 58.249 0.300 1 880 85 85 TYR CB C 38.163 0.300 1 881 85 85 TYR CD1 C 132.926 0.300 1 882 85 85 TYR CD2 C 132.926 0.300 1 883 85 85 TYR CE1 C 118.264 0.300 1 884 85 85 TYR CE2 C 118.264 0.300 1 885 85 85 TYR N N 113.382 0.300 1 886 86 86 GLY H H 7.513 0.030 1 887 86 86 GLY HA2 H 3.793 0.030 2 888 86 86 GLY HA3 H 3.727 0.030 2 889 86 86 GLY C C 175.110 0.300 1 890 86 86 GLY CA C 46.918 0.300 1 891 86 86 GLY N N 107.829 0.300 1 892 87 87 VAL H H 7.727 0.030 1 893 87 87 VAL HA H 3.471 0.030 1 894 87 87 VAL HB H 1.588 0.030 1 895 87 87 VAL HG1 H 0.632 0.030 1 896 87 87 VAL HG2 H 0.214 0.030 1 897 87 87 VAL C C 176.201 0.300 1 898 87 87 VAL CA C 64.177 0.300 1 899 87 87 VAL CB C 30.753 0.300 1 900 87 87 VAL CG1 C 21.642 0.300 2 901 87 87 VAL CG2 C 21.853 0.300 2 902 87 87 VAL N N 119.655 0.300 1 903 88 88 GLN H H 8.835 0.030 1 904 88 88 GLN HA H 4.305 0.030 1 905 88 88 GLN HB2 H 2.070 0.030 2 906 88 88 GLN HB3 H 1.717 0.030 2 907 88 88 GLN HE21 H 7.331 0.030 2 908 88 88 GLN HE22 H 6.737 0.030 2 909 88 88 GLN HG2 H 2.218 0.030 2 910 88 88 GLN HG3 H 2.164 0.030 2 911 88 88 GLN C C 174.495 0.300 1 912 88 88 GLN CA C 55.111 0.300 1 913 88 88 GLN CB C 30.349 0.300 1 914 88 88 GLN CG C 33.567 0.300 1 915 88 88 GLN N N 127.982 0.300 1 916 88 88 GLN NE2 N 112.002 0.300 1 917 89 89 GLY H H 7.168 0.030 1 918 89 89 GLY HA2 H 3.660 0.030 2 919 89 89 GLY HA3 H 3.462 0.030 2 920 89 89 GLY C C 170.969 0.300 1 921 89 89 GLY CA C 43.854 0.300 1 922 89 89 GLY N N 107.718 0.300 1 923 90 90 PHE H H 8.396 0.030 1 924 90 90 PHE HA H 5.083 0.030 1 925 90 90 PHE HB2 H 2.957 0.030 2 926 90 90 PHE HB3 H 2.896 0.030 2 927 90 90 PHE HD1 H 6.944 0.030 1 928 90 90 PHE HD2 H 6.944 0.030 1 929 90 90 PHE HE1 H 7.121 0.030 1 930 90 90 PHE HE2 H 7.121 0.030 1 931 90 90 PHE HZ H 7.125 0.030 1 932 90 90 PHE C C 173.219 0.300 1 933 90 90 PHE CA C 53.862 0.300 1 934 90 90 PHE CB C 42.041 0.300 1 935 90 90 PHE CD1 C 131.530 0.300 1 936 90 90 PHE CD2 C 131.530 0.300 1 937 90 90 PHE CE1 C 131.215 0.300 1 938 90 90 PHE CE2 C 131.215 0.300 1 939 90 90 PHE CZ C 129.130 0.300 1 940 90 90 PHE N N 117.164 0.300 1 941 91 91 PRO HA H 5.159 0.030 1 942 91 91 PRO HB2 H 2.803 0.030 2 943 91 91 PRO HB3 H 1.639 0.030 2 944 91 91 PRO HD2 H 3.750 0.030 2 945 91 91 PRO HD3 H 3.433 0.030 2 946 91 91 PRO HG2 H 1.925 0.030 2 947 91 91 PRO HG3 H 1.832 0.030 2 948 91 91 PRO C C 177.293 0.300 1 949 91 91 PRO CA C 62.949 0.300 1 950 91 91 PRO CB C 34.282 0.300 1 951 91 91 PRO CD C 49.827 0.300 1 952 91 91 PRO CG C 24.457 0.300 1 953 92 92 THR H H 8.675 0.030 1 954 92 92 THR HA H 4.648 0.030 1 955 92 92 THR HB H 4.057 0.030 1 956 92 92 THR HG2 H 1.257 0.030 1 957 92 92 THR C C 172.742 0.300 1 958 92 92 THR CA C 63.380 0.300 1 959 92 92 THR CB C 72.129 0.300 1 960 92 92 THR CG2 C 21.506 0.300 1 961 92 92 THR N N 117.300 0.300 1 962 93 93 ILE H H 9.672 0.030 1 963 93 93 ILE HA H 5.090 0.030 1 964 93 93 ILE HB H 2.040 0.030 1 965 93 93 ILE HD1 H 0.840 0.030 1 966 93 93 ILE HG12 H 1.367 0.030 2 967 93 93 ILE HG13 H 0.517 0.030 2 968 93 93 ILE HG2 H 0.964 0.030 1 969 93 93 ILE C C 174.371 0.300 1 970 93 93 ILE CA C 60.534 0.300 1 971 93 93 ILE CB C 40.110 0.300 1 972 93 93 ILE CD1 C 13.976 0.300 1 973 93 93 ILE CG1 C 27.588 0.300 1 974 93 93 ILE CG2 C 18.385 0.300 1 975 93 93 ILE N N 130.501 0.300 1 976 94 94 LYS H H 9.326 0.030 1 977 94 94 LYS HA H 5.400 0.030 1 978 94 94 LYS HB2 H 1.934 0.030 2 979 94 94 LYS HB3 H 1.413 0.030 2 980 94 94 LYS HD2 H 1.634 0.030 2 981 94 94 LYS HD3 H 1.193 0.030 2 982 94 94 LYS HE2 H 2.800 0.030 2 983 94 94 LYS HE3 H 2.478 0.030 2 984 94 94 LYS HG2 H 1.250 0.030 2 985 94 94 LYS HG3 H 1.568 0.030 2 986 94 94 LYS C C 174.814 0.300 1 987 94 94 LYS CA C 53.109 0.300 1 988 94 94 LYS CB C 37.674 0.300 1 989 94 94 LYS CD C 28.902 0.300 1 990 94 94 LYS CE C 42.255 0.300 1 991 94 94 LYS CG C 25.939 0.300 1 992 94 94 LYS N N 125.286 0.300 1 993 95 95 ILE H H 9.363 0.030 1 994 95 95 ILE HA H 4.748 0.030 1 995 95 95 ILE HB H 1.792 0.030 1 996 95 95 ILE HD1 H 0.939 0.030 1 997 95 95 ILE HG12 H 1.659 0.030 2 998 95 95 ILE HG13 H 0.947 0.030 2 999 95 95 ILE HG2 H 0.855 0.030 1 1000 95 95 ILE C C 175.622 0.300 1 1001 95 95 ILE CA C 61.084 0.300 1 1002 95 95 ILE CB C 39.718 0.300 1 1003 95 95 ILE CD1 C 13.347 0.300 1 1004 95 95 ILE CG1 C 27.690 0.300 1 1005 95 95 ILE CG2 C 17.299 0.300 1 1006 95 95 ILE N N 121.685 0.300 1 1007 96 96 PHE H H 9.612 0.030 1 1008 96 96 PHE HA H 4.563 0.030 1 1009 96 96 PHE HB2 H 3.151 0.030 2 1010 96 96 PHE HB3 H 2.744 0.030 2 1011 96 96 PHE HD1 H 7.140 0.030 1 1012 96 96 PHE HD2 H 7.140 0.030 1 1013 96 96 PHE HE1 H 7.133 0.030 1 1014 96 96 PHE HE2 H 7.133 0.030 1 1015 96 96 PHE HZ H 6.251 0.030 1 1016 96 96 PHE C C 174.439 0.300 1 1017 96 96 PHE CA C 57.209 0.300 1 1018 96 96 PHE CB C 39.932 0.300 1 1019 96 96 PHE CD1 C 132.272 0.300 1 1020 96 96 PHE CD2 C 132.272 0.300 1 1021 96 96 PHE CE1 C 131.074 0.300 1 1022 96 96 PHE CE2 C 131.074 0.300 1 1023 96 96 PHE CZ C 128.920 0.300 1 1024 96 96 PHE N N 128.942 0.300 1 1025 97 97 GLY H H 8.729 0.030 1 1026 97 97 GLY HA2 H 4.514 0.030 2 1027 97 97 GLY HA3 H 3.570 0.030 2 1028 97 97 GLY C C 174.275 0.300 1 1029 97 97 GLY CA C 44.127 0.300 1 1030 97 97 GLY N N 113.113 0.300 1 1031 98 98 ALA H H 8.716 0.030 1 1032 98 98 ALA HA H 4.046 0.030 1 1033 98 98 ALA HB H 1.421 0.030 1 1034 98 98 ALA C C 178.540 0.300 1 1035 98 98 ALA CA C 55.339 0.300 1 1036 98 98 ALA CB C 18.608 0.300 1 1037 98 98 ALA N N 127.685 0.300 1 1038 99 99 ASN H H 8.318 0.030 1 1039 99 99 ASN HA H 5.011 0.030 1 1040 99 99 ASN HB2 H 3.140 0.030 2 1041 99 99 ASN HB3 H 2.721 0.030 2 1042 99 99 ASN HD21 H 7.793 0.030 2 1043 99 99 ASN HD22 H 7.157 0.030 2 1044 99 99 ASN C C 177.232 0.300 1 1045 99 99 ASN CA C 51.002 0.300 1 1046 99 99 ASN CB C 37.419 0.300 1 1047 99 99 ASN N N 112.954 0.300 1 1048 99 99 ASN ND2 N 111.152 0.300 1 1049 100 100 LYS H H 9.227 0.030 1 1050 100 100 LYS HA H 4.089 0.030 1 1051 100 100 LYS HB2 H 2.200 0.030 2 1052 100 100 LYS HB3 H 2.070 0.030 2 1053 100 100 LYS HD2 H 1.494 0.030 2 1054 100 100 LYS HD3 H 2.033 0.030 2 1055 100 100 LYS HE2 H 3.617 0.030 2 1056 100 100 LYS HE3 H 3.222 0.030 2 1057 100 100 LYS HG2 H 2.173 0.030 2 1058 100 100 LYS HG3 H 1.684 0.030 2 1059 100 100 LYS C C 175.932 0.300 1 1060 100 100 LYS CA C 56.999 0.300 1 1061 100 100 LYS CB C 33.339 0.300 1 1062 100 100 LYS CD C 30.271 0.300 1 1063 100 100 LYS CE C 42.709 0.300 1 1064 100 100 LYS CG C 24.040 0.300 1 1065 100 100 LYS N N 125.022 0.300 1 1066 101 101 ASN H H 8.097 0.030 1 1067 101 101 ASN HA H 4.873 0.030 1 1068 101 101 ASN HB2 H 2.957 0.030 2 1069 101 101 ASN HB3 H 2.888 0.030 2 1070 101 101 ASN HD21 H 7.706 0.030 2 1071 101 101 ASN HD22 H 7.019 0.030 2 1072 101 101 ASN C C 174.968 0.300 1 1073 101 101 ASN CA C 53.868 0.300 1 1074 101 101 ASN CB C 39.316 0.300 1 1075 101 101 ASN N N 111.820 0.300 1 1076 101 101 ASN ND2 N 113.972 0.300 1 1077 102 102 LYS H H 7.445 0.030 1 1078 102 102 LYS HA H 4.823 0.030 1 1079 102 102 LYS HB2 H 1.862 0.030 2 1080 102 102 LYS HB3 H 1.464 0.030 2 1081 102 102 LYS HD2 H 1.682 0.030 2 1082 102 102 LYS HE2 H 2.977 0.030 2 1083 102 102 LYS HG2 H 1.329 0.030 2 1084 102 102 LYS HG3 H 1.255 0.030 2 1085 102 102 LYS C C 172.158 0.300 1 1086 102 102 LYS CA C 53.257 0.300 1 1087 102 102 LYS CB C 33.552 0.300 1 1088 102 102 LYS CD C 29.214 0.300 1 1089 102 102 LYS CE C 42.098 0.300 1 1090 102 102 LYS CG C 24.716 0.300 1 1091 102 102 LYS N N 119.680 0.300 1 1092 103 103 PRO HA H 4.606 0.030 1 1093 103 103 PRO HB2 H 0.910 0.030 2 1094 103 103 PRO HB3 H 0.290 0.030 2 1095 103 103 PRO HD2 H 3.679 0.030 2 1096 103 103 PRO HD3 H 3.186 0.030 2 1097 103 103 PRO HG2 H 1.782 0.030 2 1098 103 103 PRO HG3 H 1.497 0.030 2 1099 103 103 PRO C C 176.768 0.300 1 1100 103 103 PRO CA C 62.442 0.300 1 1101 103 103 PRO CB C 31.481 0.300 1 1102 103 103 PRO CD C 49.722 0.300 1 1103 103 103 PRO CG C 27.112 0.300 1 1104 104 104 GLU H H 8.542 0.030 1 1105 104 104 GLU HA H 4.648 0.030 1 1106 104 104 GLU HB2 H 2.114 0.030 2 1107 104 104 GLU HB3 H 1.855 0.030 2 1108 104 104 GLU HG2 H 2.348 0.030 2 1109 104 104 GLU HG3 H 2.287 0.030 2 1110 104 104 GLU C C 175.896 0.300 1 1111 104 104 GLU CA C 54.346 0.300 1 1112 104 104 GLU CB C 33.106 0.300 1 1113 104 104 GLU CG C 36.214 0.300 1 1114 104 104 GLU N N 120.179 0.300 1 1115 105 105 ASP H H 8.940 0.030 1 1116 105 105 ASP HA H 4.963 0.030 1 1117 105 105 ASP HB2 H 2.517 0.030 1 1118 105 105 ASP HB3 H 2.517 0.030 1 1119 105 105 ASP C C 176.041 0.300 1 1120 105 105 ASP CA C 55.170 0.300 1 1121 105 105 ASP CB C 41.487 0.300 1 1122 105 105 ASP N N 122.721 0.300 1 1123 106 106 TYR H H 8.586 0.030 1 1124 106 106 TYR HA H 4.672 0.030 1 1125 106 106 TYR HB2 H 2.803 0.030 1 1126 106 106 TYR HB3 H 2.803 0.030 1 1127 106 106 TYR HD1 H 7.080 0.030 1 1128 106 106 TYR HD2 H 7.080 0.030 1 1129 106 106 TYR HE1 H 6.642 0.030 1 1130 106 106 TYR HE2 H 6.642 0.030 1 1131 106 106 TYR C C 175.682 0.300 1 1132 106 106 TYR CA C 57.856 0.300 1 1133 106 106 TYR CB C 38.883 0.300 1 1134 106 106 TYR CD1 C 132.664 0.300 1 1135 106 106 TYR CD2 C 132.664 0.300 1 1136 106 106 TYR CE1 C 118.403 0.300 1 1137 106 106 TYR CE2 C 118.403 0.300 1 1138 106 106 TYR N N 123.379 0.300 1 1139 107 107 GLN H H 8.844 0.030 1 1140 107 107 GLN HA H 4.490 0.030 1 1141 107 107 GLN HB2 H 1.616 0.030 2 1142 107 107 GLN HB3 H 2.243 0.030 2 1143 107 107 GLN HE21 H 7.506 0.030 2 1144 107 107 GLN HE22 H 6.826 0.030 2 1145 107 107 GLN HG2 H 2.226 0.030 2 1146 107 107 GLN HG3 H 2.167 0.030 2 1147 107 107 GLN C C 175.219 0.300 1 1148 107 107 GLN CA C 54.546 0.300 1 1149 107 107 GLN CB C 29.451 0.300 1 1150 107 107 GLN CG C 33.292 0.300 1 1151 107 107 GLN N N 128.607 0.300 1 1152 107 107 GLN NE2 N 112.153 0.300 1 1153 108 108 GLY H H 5.087 0.030 1 1154 108 108 GLY HA2 H 4.091 0.030 2 1155 108 108 GLY HA3 H 3.580 0.030 2 1156 108 108 GLY C C 173.416 0.300 1 1157 108 108 GLY CA C 44.453 0.300 1 1158 109 109 GLY H H 8.638 0.030 1 1159 109 109 GLY HA2 H 4.069 0.030 2 1160 109 109 GLY HA3 H 3.871 0.030 2 1161 109 109 GLY C C 175.598 0.300 1 1162 109 109 GLY CA C 45.384 0.300 1 1163 109 109 GLY N N 104.635 0.300 1 1164 110 110 ARG H H 8.904 0.030 1 1165 110 110 ARG HA H 4.597 0.030 1 1166 110 110 ARG HB2 H 2.236 0.030 2 1167 110 110 ARG HB3 H 1.741 0.030 2 1168 110 110 ARG HD2 H 3.273 0.030 2 1169 110 110 ARG HD3 H 3.168 0.030 2 1170 110 110 ARG HG2 H 1.913 0.030 2 1171 110 110 ARG HG3 H 1.505 0.030 2 1172 110 110 ARG C C 175.288 0.300 1 1173 110 110 ARG CA C 55.870 0.300 1 1174 110 110 ARG CB C 29.069 0.300 1 1175 110 110 ARG CD C 44.160 0.300 1 1176 110 110 ARG CG C 28.606 0.300 1 1177 110 110 ARG N N 123.100 0.300 1 1178 111 111 THR H H 7.188 0.030 1 1179 111 111 THR HA H 4.566 0.030 1 1180 111 111 THR HB H 4.533 0.030 1 1181 111 111 THR HG2 H 1.233 0.030 1 1182 111 111 THR C C 175.351 0.300 1 1183 111 111 THR CA C 59.353 0.300 1 1184 111 111 THR CB C 71.482 0.300 1 1185 111 111 THR CG2 C 22.317 0.300 1 1186 111 111 THR N N 106.649 0.300 1 1187 112 112 GLY H H 10.747 0.030 1 1188 112 112 GLY HA2 H 3.666 0.030 1 1189 112 112 GLY HA3 H 3.666 0.030 1 1190 112 112 GLY C C 174.689 0.300 1 1191 112 112 GLY CA C 48.106 0.300 1 1192 112 112 GLY N N 111.901 0.300 1 1193 113 113 GLU H H 8.971 0.030 1 1194 113 113 GLU HA H 3.847 0.030 1 1195 113 113 GLU HB2 H 2.000 0.030 2 1196 113 113 GLU HB3 H 1.929 0.030 2 1197 113 113 GLU HG2 H 2.429 0.030 2 1198 113 113 GLU HG3 H 2.249 0.030 2 1199 113 113 GLU C C 178.476 0.300 1 1200 113 113 GLU CA C 60.433 0.300 1 1201 113 113 GLU CB C 28.797 0.300 1 1202 113 113 GLU CG C 36.956 0.300 1 1203 113 113 GLU N N 118.232 0.300 1 1204 114 114 ALA H H 7.505 0.030 1 1205 114 114 ALA HA H 4.233 0.030 1 1206 114 114 ALA HB H 1.496 0.030 1 1207 114 114 ALA C C 180.531 0.300 1 1208 114 114 ALA CA C 54.887 0.300 1 1209 114 114 ALA CB C 18.461 0.300 1 1210 114 114 ALA N N 122.731 0.300 1 1211 115 115 ILE H H 8.286 0.030 1 1212 115 115 ILE HA H 3.567 0.030 1 1213 115 115 ILE HB H 1.639 0.030 1 1214 115 115 ILE HD1 H 0.841 0.030 1 1215 115 115 ILE HG12 H 2.168 0.030 2 1216 115 115 ILE HG13 H 0.760 0.030 2 1217 115 115 ILE HG2 H 0.413 0.030 1 1218 115 115 ILE C C 177.557 0.300 1 1219 115 115 ILE CA C 65.217 0.300 1 1220 115 115 ILE CB C 38.525 0.300 1 1221 115 115 ILE CD1 C 13.787 0.300 1 1222 115 115 ILE CG1 C 29.655 0.300 1 1223 115 115 ILE CG2 C 18.424 0.300 1 1224 115 115 ILE N N 121.791 0.300 1 1225 116 116 VAL H H 8.219 0.030 1 1226 116 116 VAL HA H 3.369 0.030 1 1227 116 116 VAL HB H 2.055 0.030 1 1228 116 116 VAL HG1 H 0.836 0.030 1 1229 116 116 VAL HG2 H 0.915 0.030 1 1230 116 116 VAL C C 177.407 0.300 1 1231 116 116 VAL CA C 67.267 0.300 1 1232 116 116 VAL CB C 31.583 0.300 1 1233 116 116 VAL CG1 C 20.821 0.300 2 1234 116 116 VAL CG2 C 24.358 0.300 2 1235 116 116 VAL N N 119.512 0.300 1 1236 117 117 ASP H H 7.673 0.030 1 1237 117 117 ASP HA H 4.330 0.030 1 1238 117 117 ASP HB2 H 2.753 0.030 2 1239 117 117 ASP HB3 H 2.679 0.030 2 1240 117 117 ASP C C 179.427 0.300 1 1241 117 117 ASP CA C 57.678 0.300 1 1242 117 117 ASP CB C 41.159 0.300 1 1243 117 117 ASP N N 117.671 0.300 1 1244 118 118 ALA H H 8.185 0.030 1 1245 118 118 ALA HA H 4.181 0.030 1 1246 118 118 ALA HB H 1.700 0.030 1 1247 118 118 ALA C C 180.971 0.300 1 1248 118 118 ALA CA C 55.022 0.300 1 1249 118 118 ALA CB C 19.297 0.300 1 1250 118 118 ALA N N 122.175 0.300 1 1251 119 119 ALA H H 8.720 0.030 1 1252 119 119 ALA HA H 3.854 0.030 1 1253 119 119 ALA HB H 1.411 0.030 1 1254 119 119 ALA C C 178.764 0.300 1 1255 119 119 ALA CA C 55.210 0.300 1 1256 119 119 ALA CB C 19.931 0.300 1 1257 119 119 ALA N N 123.106 0.300 1 1258 120 120 LEU H H 8.546 0.030 1 1259 120 120 LEU HA H 3.979 0.030 1 1260 120 120 LEU HB2 H 1.905 0.030 2 1261 120 120 LEU HB3 H 1.315 0.030 2 1262 120 120 LEU HD1 H 0.799 0.030 1 1263 120 120 LEU HD2 H 0.689 0.030 1 1264 120 120 LEU HG H 1.872 0.030 1 1265 120 120 LEU C C 180.779 0.300 1 1266 120 120 LEU CA C 57.638 0.300 1 1267 120 120 LEU CB C 40.709 0.300 1 1268 120 120 LEU CD1 C 25.615 0.300 2 1269 120 120 LEU CD2 C 21.863 0.300 2 1270 120 120 LEU CG C 26.597 0.300 1 1271 120 120 LEU N N 115.448 0.300 1 1272 121 121 SER H H 8.068 0.030 1 1273 121 121 SER HA H 4.200 0.030 1 1274 121 121 SER HB2 H 3.955 0.030 2 1275 121 121 SER HB3 H 4.027 0.030 2 1276 121 121 SER C C 176.996 0.300 1 1277 121 121 SER CA C 61.593 0.300 1 1278 121 121 SER CB C 62.786 0.300 1 1279 121 121 SER N N 114.782 0.300 1 1280 122 122 ALA H H 7.895 0.030 1 1281 122 122 ALA HA H 4.209 0.030 1 1282 122 122 ALA HB H 1.525 0.030 1 1283 122 122 ALA C C 179.978 0.300 1 1284 122 122 ALA CA C 54.453 0.300 1 1285 122 122 ALA CB C 17.760 0.300 1 1286 122 122 ALA N N 124.329 0.300 1 1287 123 123 LEU H H 7.883 0.030 1 1288 123 123 LEU HA H 4.089 0.030 1 1289 123 123 LEU HB2 H 1.774 0.030 2 1290 123 123 LEU HB3 H 1.670 0.030 2 1291 123 123 LEU HD1 H 0.898 0.030 1 1292 123 123 LEU HD2 H 0.846 0.030 1 1293 123 123 LEU HG H 1.684 0.030 1 1294 123 123 LEU C C 178.475 0.300 1 1295 123 123 LEU CA C 56.995 0.300 1 1296 123 123 LEU CB C 42.831 0.300 1 1297 123 123 LEU CD1 C 24.855 0.300 2 1298 123 123 LEU CD2 C 25.054 0.300 2 1299 123 123 LEU CG C 26.401 0.300 1 1300 123 123 LEU N N 119.065 0.300 1 1301 124 124 ARG H H 7.697 0.030 1 1302 124 124 ARG HA H 4.300 0.030 1 1303 124 124 ARG HB2 H 1.960 0.030 2 1304 124 124 ARG HB3 H 1.890 0.030 2 1305 124 124 ARG HD2 H 3.200 0.030 2 1306 124 124 ARG HD3 H 3.170 0.030 2 1307 124 124 ARG HG2 H 1.762 0.030 2 1308 124 124 ARG HG3 H 1.674 0.030 2 1309 124 124 ARG C C 176.836 0.300 1 1310 124 124 ARG CA C 57.024 0.300 1 1311 124 124 ARG CB C 30.543 0.300 1 1312 124 124 ARG CD C 43.562 0.300 1 1313 124 124 ARG CG C 27.601 0.300 1 1314 124 124 ARG N N 117.195 0.300 1 1315 125 125 SER H H 7.892 0.030 1 1316 125 125 SER HA H 4.460 0.030 1 1317 125 125 SER HB2 H 3.960 0.030 1 1318 125 125 SER HB3 H 3.960 0.030 1 1319 125 125 SER C C 174.715 0.300 1 1320 125 125 SER CA C 58.974 0.300 1 1321 125 125 SER CB C 63.965 0.300 1 1322 125 125 SER N N 114.967 0.300 1 1323 126 126 GLY H H 8.064 0.030 1 1324 126 126 GLY HA2 H 4.222 0.030 2 1325 126 126 GLY HA3 H 4.101 0.030 2 1326 126 126 GLY C C 171.889 0.300 1 1327 126 126 GLY CA C 44.881 0.300 1 1328 126 126 GLY N N 110.363 0.300 1 1329 127 127 PRO HA H 4.504 0.030 1 1330 127 127 PRO HB2 H 2.307 0.030 2 1331 127 127 PRO HB3 H 1.991 0.030 2 1332 127 127 PRO HD2 H 3.666 0.030 1 1333 127 127 PRO HD3 H 3.666 0.030 1 1334 127 127 PRO HG2 H 2.032 0.030 2 1335 127 127 PRO C C 177.418 0.300 1 1336 127 127 PRO CA C 63.310 0.300 1 1337 127 127 PRO CB C 32.205 0.300 1 1338 127 127 PRO CD C 49.857 0.300 1 1339 127 127 PRO CG C 27.217 0.300 1 1340 128 128 SER H H 8.554 0.030 1 1341 128 128 SER HA H 4.519 0.030 1 1342 128 128 SER HB2 H 3.906 0.030 2 1343 128 128 SER C C 174.715 0.300 1 1344 128 128 SER CA C 58.385 0.300 1 1345 128 128 SER CB C 63.811 0.300 1 1346 128 128 SER N N 116.410 0.300 1 1347 129 129 SER H H 8.365 0.030 1 1348 129 129 SER HA H 4.483 0.030 1 1349 129 129 SER HB2 H 3.906 0.030 2 1350 129 129 SER C C 174.000 0.300 1 1351 129 129 SER CA C 58.422 0.300 1 1352 129 129 SER CB C 64.019 0.300 1 1353 129 129 SER N N 117.929 0.300 1 1354 130 130 GLY H H 8.071 0.030 1 1355 130 130 GLY HA2 H 3.794 0.030 2 1356 130 130 GLY HA3 H 3.762 0.030 2 1357 130 130 GLY C C 179.030 0.300 1 1358 130 130 GLY CA C 46.234 0.300 1 1359 130 130 GLY N N 116.885 0.300 1 stop_ save_