data_11104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the second thioredoxin domain of mouse Protein disulfide-isomerase A4 ; _BMRB_accession_number 11104 _BMRB_flat_file_name bmr11104.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" 679 "13C chemical shifts" 518 "15N chemical shifts" 112 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 second thioredoxin domain of mouse Protein disulfide-isomerase A4 ; _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 A4' _Enzyme_commission_number E.C.5.3.4.1 loop_ _Mol_system_component_name _Mol_label '2nd 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 '2nd thioredoxin domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; GSSGSSGVTLSLTKDNFDDV VNNADIILVEFYAPWCGHCK KLAPEYEKAAKELSKRSPPI PLAKVDATEQTDLAKRFDVS GYPTLKIFRKGRPFDYNGPR EKYGIVDYMIEQSGSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 VAL 9 THR 10 LEU 11 SER 12 LEU 13 THR 14 LYS 15 ASP 16 ASN 17 PHE 18 ASP 19 ASP 20 VAL 21 VAL 22 ASN 23 ASN 24 ALA 25 ASP 26 ILE 27 ILE 28 LEU 29 VAL 30 GLU 31 PHE 32 TYR 33 ALA 34 PRO 35 TRP 36 CYS 37 GLY 38 HIS 39 CYS 40 LYS 41 LYS 42 LEU 43 ALA 44 PRO 45 GLU 46 TYR 47 GLU 48 LYS 49 ALA 50 ALA 51 LYS 52 GLU 53 LEU 54 SER 55 LYS 56 ARG 57 SER 58 PRO 59 PRO 60 ILE 61 PRO 62 LEU 63 ALA 64 LYS 65 VAL 66 ASP 67 ALA 68 THR 69 GLU 70 GLN 71 THR 72 ASP 73 LEU 74 ALA 75 LYS 76 ARG 77 PHE 78 ASP 79 VAL 80 SER 81 GLY 82 TYR 83 PRO 84 THR 85 LEU 86 LYS 87 ILE 88 PHE 89 ARG 90 LYS 91 GLY 92 ARG 93 PRO 94 PHE 95 ASP 96 TYR 97 ASN 98 GLY 99 PRO 100 ARG 101 GLU 102 LYS 103 TYR 104 GLY 105 ILE 106 VAL 107 ASP 108 TYR 109 MET 110 ILE 111 GLU 112 GLN 113 SER 114 GLY 115 SER 116 GLY 117 PRO 118 SER 119 SER 120 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 2DJ2 "The Solution Structure Of The Second Thioredoxin Domain Of Mouse Protein Disulfide-Isomerase A4" 100.00 120 100.00 100.00 6.08e-82 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 . P050425-14 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.2mM Thioredoxin domain [U-15N,13C]; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' '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_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 '2nd 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 7 7 GLY HA2 H 4.022 0.030 2 2 7 7 GLY HA3 H 3.964 0.030 2 3 7 7 GLY C C 173.866 0.300 1 4 7 7 GLY CA C 45.110 0.300 1 5 8 8 VAL H H 9.504 0.030 1 6 8 8 VAL HA H 4.184 0.030 1 7 8 8 VAL HB H 2.089 0.030 1 8 8 8 VAL HG1 H 0.883 0.030 1 9 8 8 VAL HG2 H 0.876 0.030 1 10 8 8 VAL C C 177.409 0.300 1 11 8 8 VAL CA C 62.398 0.300 1 12 8 8 VAL CB C 32.809 0.300 1 13 8 8 VAL CG1 C 21.536 0.300 2 14 8 8 VAL CG2 C 21.392 0.300 2 15 8 8 VAL N N 119.451 0.300 1 16 9 9 THR H H 8.272 0.030 1 17 9 9 THR HA H 4.088 0.030 1 18 9 9 THR HB H 3.863 0.030 1 19 9 9 THR HG2 H 1.087 0.030 1 20 9 9 THR C C 175.029 0.300 1 21 9 9 THR CA C 62.929 0.300 1 22 9 9 THR CB C 69.336 0.300 1 23 9 9 THR CG2 C 22.619 0.300 1 24 9 9 THR N N 117.128 0.300 1 25 10 10 LEU H H 8.689 0.030 1 26 10 10 LEU HA H 4.374 0.030 1 27 10 10 LEU HB2 H 1.602 0.030 2 28 10 10 LEU HB3 H 1.400 0.030 2 29 10 10 LEU HD1 H 0.846 0.030 1 30 10 10 LEU HD2 H 0.832 0.030 1 31 10 10 LEU HG H 1.730 0.030 1 32 10 10 LEU C C 176.568 0.300 1 33 10 10 LEU CA C 54.905 0.300 1 34 10 10 LEU CB C 43.299 0.300 1 35 10 10 LEU CD1 C 25.420 0.300 2 36 10 10 LEU CD2 C 23.815 0.300 2 37 10 10 LEU CG C 27.082 0.300 1 38 10 10 LEU N N 126.747 0.300 1 39 11 11 SER H H 8.781 0.030 1 40 11 11 SER HA H 4.998 0.030 1 41 11 11 SER HB2 H 3.783 0.030 1 42 11 11 SER HB3 H 3.783 0.030 1 43 11 11 SER C C 174.533 0.300 1 44 11 11 SER CA C 57.914 0.300 1 45 11 11 SER CB C 63.393 0.300 1 46 11 11 SER N N 120.280 0.300 1 47 12 12 LEU H H 8.663 0.030 1 48 12 12 LEU HA H 5.286 0.030 1 49 12 12 LEU HB2 H 1.813 0.030 2 50 12 12 LEU HB3 H 1.341 0.030 2 51 12 12 LEU HD1 H 0.336 0.030 1 52 12 12 LEU HD2 H 0.635 0.030 1 53 12 12 LEU HG H 1.497 0.030 1 54 12 12 LEU C C 175.959 0.300 1 55 12 12 LEU CA C 53.076 0.300 1 56 12 12 LEU CB C 43.796 0.300 1 57 12 12 LEU CD1 C 26.845 0.300 2 58 12 12 LEU CD2 C 22.740 0.300 2 59 12 12 LEU CG C 27.013 0.300 1 60 12 12 LEU N N 124.667 0.300 1 61 13 13 THR H H 9.278 0.030 1 62 13 13 THR HA H 4.419 0.030 1 63 13 13 THR HB H 4.515 0.030 1 64 13 13 THR HG2 H 1.155 0.030 1 65 13 13 THR C C 175.102 0.300 1 66 13 13 THR CA C 59.079 0.300 1 67 13 13 THR CB C 73.558 0.300 1 68 13 13 THR CG2 C 21.413 0.300 1 69 13 13 THR N N 111.359 0.300 1 70 14 14 LYS H H 8.297 0.030 1 71 14 14 LYS HA H 4.080 0.030 1 72 14 14 LYS HB2 H 2.083 0.030 2 73 14 14 LYS HB3 H 2.026 0.030 2 74 14 14 LYS HD2 H 1.757 0.030 2 75 14 14 LYS HE2 H 3.053 0.030 1 76 14 14 LYS HE3 H 3.053 0.030 1 77 14 14 LYS HG2 H 1.448 0.030 2 78 14 14 LYS HG3 H 1.604 0.030 2 79 14 14 LYS C C 177.006 0.300 1 80 14 14 LYS CA C 59.168 0.300 1 81 14 14 LYS CB C 31.807 0.300 1 82 14 14 LYS CD C 29.444 0.300 1 83 14 14 LYS CE C 42.169 0.300 1 84 14 14 LYS CG C 23.758 0.300 1 85 14 14 LYS N N 117.871 0.300 1 86 15 15 ASP H H 7.981 0.030 1 87 15 15 ASP HA H 4.594 0.030 1 88 15 15 ASP HB2 H 2.701 0.030 2 89 15 15 ASP HB3 H 2.354 0.030 2 90 15 15 ASP C C 176.463 0.300 1 91 15 15 ASP CA C 56.647 0.300 1 92 15 15 ASP CB C 41.594 0.300 1 93 15 15 ASP N N 117.443 0.300 1 94 16 16 ASN H H 7.603 0.030 1 95 16 16 ASN HA H 5.052 0.030 1 96 16 16 ASN HB2 H 3.231 0.030 2 97 16 16 ASN HB3 H 2.682 0.030 2 98 16 16 ASN HD21 H 7.567 0.030 2 99 16 16 ASN HD22 H 6.330 0.030 2 100 16 16 ASN C C 176.172 0.300 1 101 16 16 ASN CA C 52.707 0.300 1 102 16 16 ASN CB C 39.460 0.300 1 103 16 16 ASN N N 115.171 0.300 1 104 16 16 ASN ND2 N 106.671 0.300 1 105 17 17 PHE H H 8.439 0.030 1 106 17 17 PHE HA H 3.676 0.030 1 107 17 17 PHE HB2 H 3.111 0.030 2 108 17 17 PHE HB3 H 2.973 0.030 2 109 17 17 PHE HD1 H 6.906 0.030 1 110 17 17 PHE HD2 H 6.906 0.030 1 111 17 17 PHE HE1 H 6.814 0.030 1 112 17 17 PHE HE2 H 6.814 0.030 1 113 17 17 PHE HZ H 6.357 0.030 1 114 17 17 PHE C C 175.997 0.300 1 115 17 17 PHE CA C 63.467 0.300 1 116 17 17 PHE CB C 40.335 0.300 1 117 17 17 PHE CD1 C 132.901 0.300 1 118 17 17 PHE CD2 C 132.901 0.300 1 119 17 17 PHE CE1 C 130.226 0.300 1 120 17 17 PHE CE2 C 130.226 0.300 1 121 17 17 PHE CZ C 130.270 0.300 1 122 17 17 PHE N N 120.832 0.300 1 123 18 18 ASP H H 8.527 0.030 1 124 18 18 ASP HA H 4.183 0.030 1 125 18 18 ASP HB2 H 2.548 0.030 2 126 18 18 ASP C C 177.539 0.300 1 127 18 18 ASP CA C 57.944 0.300 1 128 18 18 ASP CB C 40.424 0.300 1 129 18 18 ASP N N 116.854 0.300 1 130 19 19 ASP H H 8.185 0.030 1 131 19 19 ASP HA H 4.150 0.030 1 132 19 19 ASP HB2 H 2.553 0.030 2 133 19 19 ASP C C 178.592 0.300 1 134 19 19 ASP CA C 57.422 0.300 1 135 19 19 ASP CB C 40.801 0.300 1 136 19 19 ASP N N 118.433 0.300 1 137 20 20 VAL H H 7.572 0.030 1 138 20 20 VAL HA H 3.594 0.030 1 139 20 20 VAL HB H 1.656 0.030 1 140 20 20 VAL HG1 H 0.508 0.030 1 141 20 20 VAL HG2 H 0.883 0.030 1 142 20 20 VAL C C 178.915 0.300 1 143 20 20 VAL CA C 65.682 0.300 1 144 20 20 VAL CB C 32.062 0.300 1 145 20 20 VAL CG1 C 20.744 0.300 2 146 20 20 VAL CG2 C 22.026 0.300 2 147 20 20 VAL N N 117.403 0.300 1 148 21 21 VAL H H 8.479 0.030 1 149 21 21 VAL HA H 3.246 0.030 1 150 21 21 VAL HB H 1.282 0.030 1 151 21 21 VAL HG1 H -0.266 0.030 1 152 21 21 VAL HG2 H -0.176 0.030 1 153 21 21 VAL C C 178.902 0.300 1 154 21 21 VAL CA C 66.241 0.300 1 155 21 21 VAL CB C 30.823 0.300 1 156 21 21 VAL CG1 C 20.278 0.300 2 157 21 21 VAL CG2 C 20.915 0.300 2 158 21 21 VAL N N 116.514 0.300 1 159 22 22 ASN H H 8.596 0.030 1 160 22 22 ASN HA H 4.132 0.030 1 161 22 22 ASN HB2 H 2.926 0.030 2 162 22 22 ASN HB3 H 2.606 0.030 2 163 22 22 ASN HD21 H 7.442 0.030 2 164 22 22 ASN HD22 H 6.860 0.030 2 165 22 22 ASN C C 176.465 0.300 1 166 22 22 ASN CA C 55.466 0.300 1 167 22 22 ASN CB C 37.119 0.300 1 168 22 22 ASN N N 117.335 0.300 1 169 22 22 ASN ND2 N 108.834 0.300 1 170 23 23 ASN H H 6.714 0.030 1 171 23 23 ASN HA H 4.678 0.030 1 172 23 23 ASN HB2 H 2.803 0.030 2 173 23 23 ASN HB3 H 2.557 0.030 2 174 23 23 ASN HD21 H 8.276 0.030 2 175 23 23 ASN HD22 H 7.075 0.030 2 176 23 23 ASN C C 174.372 0.300 1 177 23 23 ASN CA C 53.563 0.300 1 178 23 23 ASN CB C 40.493 0.300 1 179 23 23 ASN N N 112.349 0.300 1 180 23 23 ASN ND2 N 116.825 0.300 1 181 24 24 ALA H H 7.096 0.030 1 182 24 24 ALA HA H 4.415 0.030 1 183 24 24 ALA HB H 1.125 0.030 1 184 24 24 ALA C C 177.207 0.300 1 185 24 24 ALA CA C 51.557 0.300 1 186 24 24 ALA CB C 18.445 0.300 1 187 24 24 ALA N N 123.881 0.300 1 188 25 25 ASP H H 8.931 0.030 1 189 25 25 ASP HA H 4.262 0.030 1 190 25 25 ASP HB2 H 2.658 0.030 1 191 25 25 ASP HB3 H 2.658 0.030 1 192 25 25 ASP C C 177.026 0.300 1 193 25 25 ASP CA C 58.534 0.300 1 194 25 25 ASP CB C 40.802 0.300 1 195 25 25 ASP N N 127.049 0.300 1 196 26 26 ILE H H 7.770 0.030 1 197 26 26 ILE HA H 5.265 0.030 1 198 26 26 ILE HB H 1.974 0.030 1 199 26 26 ILE HD1 H 0.688 0.030 1 200 26 26 ILE HG12 H 1.449 0.030 2 201 26 26 ILE HG13 H 0.742 0.030 2 202 26 26 ILE HG2 H 0.818 0.030 1 203 26 26 ILE C C 172.171 0.300 1 204 26 26 ILE CA C 60.418 0.300 1 205 26 26 ILE CB C 39.785 0.300 1 206 26 26 ILE CD1 C 14.644 0.300 1 207 26 26 ILE CG1 C 29.709 0.300 1 208 26 26 ILE CG2 C 15.191 0.300 1 209 26 26 ILE N N 112.613 0.300 1 210 27 27 ILE H H 8.585 0.030 1 211 27 27 ILE HA H 4.701 0.030 1 212 27 27 ILE HB H 1.600 0.030 1 213 27 27 ILE HD1 H 0.405 0.030 1 214 27 27 ILE HG12 H 1.605 0.030 2 215 27 27 ILE HG13 H 0.581 0.030 2 216 27 27 ILE HG2 H 0.840 0.030 1 217 27 27 ILE C C 171.584 0.300 1 218 27 27 ILE CA C 59.610 0.300 1 219 27 27 ILE CB C 41.456 0.300 1 220 27 27 ILE CD1 C 14.892 0.300 1 221 27 27 ILE CG1 C 27.293 0.300 1 222 27 27 ILE CG2 C 17.025 0.300 1 223 27 27 ILE N N 124.363 0.300 1 224 28 28 LEU H H 7.553 0.030 1 225 28 28 LEU HA H 5.107 0.030 1 226 28 28 LEU HB2 H 1.987 0.030 2 227 28 28 LEU HB3 H 1.293 0.030 2 228 28 28 LEU HD1 H 0.766 0.030 1 229 28 28 LEU HD2 H 0.695 0.030 1 230 28 28 LEU HG H 1.988 0.030 1 231 28 28 LEU C C 173.469 0.300 1 232 28 28 LEU CA C 53.518 0.300 1 233 28 28 LEU CB C 43.790 0.300 1 234 28 28 LEU CD1 C 24.045 0.300 2 235 28 28 LEU CD2 C 25.541 0.300 2 236 28 28 LEU CG C 26.259 0.300 1 237 28 28 LEU N N 129.122 0.300 1 238 29 29 VAL H H 9.380 0.030 1 239 29 29 VAL HA H 4.252 0.030 1 240 29 29 VAL HB H 2.035 0.030 1 241 29 29 VAL HG1 H 0.242 0.030 1 242 29 29 VAL HG2 H 0.599 0.030 1 243 29 29 VAL C C 172.957 0.300 1 244 29 29 VAL CA C 61.192 0.300 1 245 29 29 VAL CB C 34.849 0.300 1 246 29 29 VAL CG1 C 22.379 0.300 2 247 29 29 VAL CG2 C 22.077 0.300 2 248 29 29 VAL N N 124.956 0.300 1 249 30 30 GLU H H 8.135 0.030 1 250 30 30 GLU HA H 4.850 0.030 1 251 30 30 GLU HB2 H 1.949 0.030 2 252 30 30 GLU HB3 H 1.222 0.030 2 253 30 30 GLU HG2 H 1.798 0.030 2 254 30 30 GLU HG3 H 1.682 0.030 2 255 30 30 GLU C C 174.771 0.300 1 256 30 30 GLU CA C 53.770 0.300 1 257 30 30 GLU CB C 29.443 0.300 1 258 30 30 GLU CG C 31.671 0.300 1 259 30 30 GLU N N 127.094 0.300 1 260 31 31 PHE H H 9.982 0.030 1 261 31 31 PHE HA H 5.541 0.030 1 262 31 31 PHE HB2 H 3.419 0.030 2 263 31 31 PHE HB3 H 2.790 0.030 2 264 31 31 PHE HD1 H 7.134 0.030 1 265 31 31 PHE HD2 H 7.134 0.030 1 266 31 31 PHE HE1 H 6.906 0.030 1 267 31 31 PHE HE2 H 6.906 0.030 1 268 31 31 PHE C C 175.280 0.300 1 269 31 31 PHE CA C 56.958 0.300 1 270 31 31 PHE CB C 40.289 0.300 1 271 31 31 PHE CD1 C 132.174 0.300 1 272 31 31 PHE CD2 C 132.174 0.300 1 273 31 31 PHE CE1 C 129.932 0.300 1 274 31 31 PHE CE2 C 129.932 0.300 1 275 31 31 PHE N N 128.615 0.300 1 276 32 32 TYR H H 9.054 0.030 1 277 32 32 TYR HA H 5.285 0.030 1 278 32 32 TYR HB2 H 2.775 0.030 2 279 32 32 TYR HB3 H 2.543 0.030 2 280 32 32 TYR HD1 H 6.535 0.030 1 281 32 32 TYR HD2 H 6.535 0.030 1 282 32 32 TYR HE1 H 6.446 0.030 1 283 32 32 TYR HE2 H 6.446 0.030 1 284 32 32 TYR C C 170.654 0.300 1 285 32 32 TYR CA C 54.837 0.300 1 286 32 32 TYR CB C 43.002 0.300 1 287 32 32 TYR CD1 C 133.195 0.300 1 288 32 32 TYR CD2 C 133.195 0.300 1 289 32 32 TYR CE1 C 117.451 0.300 1 290 32 32 TYR CE2 C 117.451 0.300 1 291 32 32 TYR N N 121.142 0.300 1 292 33 33 ALA H H 7.228 0.030 1 293 33 33 ALA HA H 4.336 0.030 1 294 33 33 ALA HB H -0.576 0.030 1 295 33 33 ALA C C 176.888 0.300 1 296 33 33 ALA CA C 47.805 0.300 1 297 33 33 ALA CB C 19.701 0.300 1 298 33 33 ALA N N 119.997 0.300 1 299 34 34 PRO HA H 4.258 0.030 1 300 34 34 PRO HB2 H 2.366 0.030 2 301 34 34 PRO HB3 H 2.030 0.030 2 302 34 34 PRO HD2 H 3.476 0.030 2 303 34 34 PRO HD3 H 3.277 0.030 2 304 34 34 PRO HG2 H 2.092 0.030 1 305 34 34 PRO HG3 H 2.092 0.030 1 306 34 34 PRO C C 175.782 0.300 1 307 34 34 PRO CA C 64.592 0.300 1 308 34 34 PRO CB C 32.089 0.300 1 309 34 34 PRO CD C 51.299 0.300 1 310 34 34 PRO CG C 27.634 0.300 1 311 35 35 TRP H H 5.993 0.030 1 312 35 35 TRP HA H 4.582 0.030 1 313 35 35 TRP HB2 H 3.589 0.030 2 314 35 35 TRP HB3 H 3.206 0.030 2 315 35 35 TRP HD1 H 7.362 0.030 1 316 35 35 TRP HE1 H 10.312 0.030 1 317 35 35 TRP HE3 H 7.370 0.030 1 318 35 35 TRP HH2 H 7.412 0.030 1 319 35 35 TRP HZ2 H 7.487 0.030 1 320 35 35 TRP HZ3 H 7.300 0.030 1 321 35 35 TRP C C 176.120 0.300 1 322 35 35 TRP CA C 53.786 0.300 1 323 35 35 TRP CB C 29.411 0.300 1 324 35 35 TRP CD1 C 128.460 0.300 1 325 35 35 TRP CE3 C 120.982 0.300 1 326 35 35 TRP CH2 C 125.574 0.300 1 327 35 35 TRP CZ2 C 114.941 0.300 1 328 35 35 TRP CZ3 C 122.323 0.300 1 329 35 35 TRP N N 109.749 0.300 1 330 35 35 TRP NE1 N 130.741 0.300 1 331 36 36 CYS H H 6.676 0.030 1 332 36 36 CYS HA H 4.394 0.030 1 333 36 36 CYS HB2 H 2.701 0.030 2 334 36 36 CYS HB3 H 2.294 0.030 2 335 36 36 CYS C C 178.003 0.300 1 336 36 36 CYS CA C 60.127 0.300 1 337 36 36 CYS CB C 29.954 0.300 1 338 36 36 CYS N N 126.535 0.300 1 339 37 37 GLY H H 9.112 0.030 1 340 37 37 GLY HA2 H 4.030 0.030 2 341 37 37 GLY HA3 H 3.812 0.030 2 342 37 37 GLY C C 177.142 0.300 1 343 37 37 GLY CA C 47.649 0.300 1 344 37 37 GLY N N 118.934 0.300 1 345 38 38 HIS H H 9.521 0.030 1 346 38 38 HIS HA H 4.583 0.030 1 347 38 38 HIS HB2 H 3.458 0.030 2 348 38 38 HIS HB3 H 3.067 0.030 2 349 38 38 HIS HD2 H 7.303 0.030 1 350 38 38 HIS HE1 H 7.829 0.030 1 351 38 38 HIS C C 180.552 0.300 1 352 38 38 HIS CA C 59.316 0.300 1 353 38 38 HIS CB C 31.029 0.300 1 354 38 38 HIS CD2 C 119.959 0.300 1 355 38 38 HIS CE1 C 139.349 0.300 1 356 38 38 HIS N N 127.559 0.300 1 357 39 39 CYS H H 9.788 0.030 1 358 39 39 CYS HA H 3.951 0.030 1 359 39 39 CYS HB2 H 3.534 0.030 2 360 39 39 CYS HB3 H 2.744 0.030 2 361 39 39 CYS C C 178.461 0.300 1 362 39 39 CYS CA C 64.382 0.300 1 363 39 39 CYS CB C 28.772 0.300 1 364 39 39 CYS N N 128.365 0.300 1 365 40 40 LYS H H 8.769 0.030 1 366 40 40 LYS HA H 3.951 0.030 1 367 40 40 LYS HB2 H 1.866 0.030 1 368 40 40 LYS HB3 H 1.866 0.030 1 369 40 40 LYS HD2 H 1.677 0.030 2 370 40 40 LYS HD3 H 1.611 0.030 2 371 40 40 LYS HE2 H 2.941 0.030 1 372 40 40 LYS HE3 H 2.941 0.030 1 373 40 40 LYS HG2 H 1.587 0.030 1 374 40 40 LYS HG3 H 1.587 0.030 1 375 40 40 LYS C C 178.846 0.300 1 376 40 40 LYS CA C 60.097 0.300 1 377 40 40 LYS CB C 32.668 0.300 1 378 40 40 LYS CD C 29.583 0.300 1 379 40 40 LYS CE C 42.128 0.300 1 380 40 40 LYS CG C 25.559 0.300 1 381 40 40 LYS N N 123.127 0.300 1 382 41 41 LYS H H 7.482 0.030 1 383 41 41 LYS HA H 4.103 0.030 1 384 41 41 LYS HB2 H 1.971 0.030 2 385 41 41 LYS HD2 H 1.754 0.030 1 386 41 41 LYS HD3 H 1.754 0.030 1 387 41 41 LYS HE2 H 3.037 0.030 2 388 41 41 LYS HG2 H 1.513 0.030 2 389 41 41 LYS HG3 H 1.602 0.030 2 390 41 41 LYS C C 178.055 0.300 1 391 41 41 LYS CA C 58.856 0.300 1 392 41 41 LYS CB C 32.782 0.300 1 393 41 41 LYS CD C 29.401 0.300 1 394 41 41 LYS CE C 42.169 0.300 1 395 41 41 LYS CG C 25.224 0.300 1 396 41 41 LYS N N 118.507 0.300 1 397 42 42 LEU H H 7.407 0.030 1 398 42 42 LEU HA H 4.388 0.030 1 399 42 42 LEU HB2 H 1.736 0.030 2 400 42 42 LEU HB3 H 1.598 0.030 2 401 42 42 LEU HD1 H 0.985 0.030 1 402 42 42 LEU HD2 H 0.727 0.030 1 403 42 42 LEU HG H 1.481 0.030 1 404 42 42 LEU C C 177.914 0.300 1 405 42 42 LEU CA C 56.203 0.300 1 406 42 42 LEU CB C 42.456 0.300 1 407 42 42 LEU CD1 C 23.433 0.300 2 408 42 42 LEU CD2 C 26.758 0.300 2 409 42 42 LEU CG C 27.506 0.300 1 410 42 42 LEU N N 117.308 0.300 1 411 43 43 ALA H H 7.559 0.030 1 412 43 43 ALA HA H 4.139 0.030 1 413 43 43 ALA HB H 1.396 0.030 1 414 43 43 ALA C C 176.117 0.300 1 415 43 43 ALA CA C 57.147 0.300 1 416 43 43 ALA CB C 15.559 0.300 1 417 43 43 ALA N N 119.999 0.300 1 418 44 44 PRO HA H 4.444 0.030 1 419 44 44 PRO HB2 H 2.320 0.030 2 420 44 44 PRO HB3 H 1.957 0.030 2 421 44 44 PRO HD2 H 3.967 0.030 2 422 44 44 PRO HD3 H 3.704 0.030 2 423 44 44 PRO HG2 H 2.112 0.030 1 424 44 44 PRO HG3 H 2.112 0.030 1 425 44 44 PRO C C 180.327 0.300 1 426 44 44 PRO CA C 65.702 0.300 1 427 44 44 PRO CB C 31.012 0.300 1 428 44 44 PRO CD C 50.117 0.300 1 429 44 44 PRO CG C 28.546 0.300 1 430 45 45 GLU H H 6.899 0.030 1 431 45 45 GLU HA H 3.977 0.030 1 432 45 45 GLU HB2 H 2.273 0.030 2 433 45 45 GLU HB3 H 2.003 0.030 2 434 45 45 GLU HG2 H 2.711 0.030 2 435 45 45 GLU HG3 H 2.397 0.030 2 436 45 45 GLU C C 177.598 0.300 1 437 45 45 GLU CA C 58.142 0.300 1 438 45 45 GLU CB C 29.995 0.300 1 439 45 45 GLU CG C 35.699 0.300 1 440 45 45 GLU N N 116.818 0.300 1 441 46 46 TYR H H 8.553 0.030 1 442 46 46 TYR HA H 3.626 0.030 1 443 46 46 TYR HB2 H 3.041 0.030 2 444 46 46 TYR HB3 H 2.569 0.030 2 445 46 46 TYR HD1 H 6.673 0.030 1 446 46 46 TYR HD2 H 6.673 0.030 1 447 46 46 TYR HE1 H 6.219 0.030 1 448 46 46 TYR HE2 H 6.219 0.030 1 449 46 46 TYR C C 176.970 0.300 1 450 46 46 TYR CA C 62.511 0.300 1 451 46 46 TYR CB C 39.711 0.300 1 452 46 46 TYR CD1 C 131.949 0.300 1 453 46 46 TYR CD2 C 131.949 0.300 1 454 46 46 TYR CE1 C 117.920 0.300 1 455 46 46 TYR CE2 C 117.920 0.300 1 456 46 46 TYR N N 122.032 0.300 1 457 47 47 GLU H H 8.018 0.030 1 458 47 47 GLU HA H 3.920 0.030 1 459 47 47 GLU HB2 H 2.104 0.030 2 460 47 47 GLU HB3 H 1.942 0.030 2 461 47 47 GLU HG2 H 2.198 0.030 2 462 47 47 GLU HG3 H 2.422 0.030 2 463 47 47 GLU C C 178.942 0.300 1 464 47 47 GLU CA C 58.608 0.300 1 465 47 47 GLU CB C 29.014 0.300 1 466 47 47 GLU CG C 35.422 0.300 1 467 47 47 GLU N N 116.179 0.300 1 468 48 48 LYS H H 7.642 0.030 1 469 48 48 LYS HA H 3.931 0.030 1 470 48 48 LYS HB2 H 1.805 0.030 2 471 48 48 LYS HB3 H 1.673 0.030 2 472 48 48 LYS HD2 H 1.570 0.030 2 473 48 48 LYS HD3 H 1.716 0.030 2 474 48 48 LYS HE2 H 2.855 0.030 1 475 48 48 LYS HE3 H 2.855 0.030 1 476 48 48 LYS HG2 H 1.736 0.030 2 477 48 48 LYS HG3 H 1.476 0.030 2 478 48 48 LYS C C 180.062 0.300 1 479 48 48 LYS CA C 59.987 0.300 1 480 48 48 LYS CB C 32.848 0.300 1 481 48 48 LYS CD C 29.860 0.300 1 482 48 48 LYS CE C 42.241 0.300 1 483 48 48 LYS CG C 26.322 0.300 1 484 48 48 LYS N N 118.373 0.300 1 485 49 49 ALA H H 8.165 0.030 1 486 49 49 ALA HA H 3.639 0.030 1 487 49 49 ALA HB H 1.246 0.030 1 488 49 49 ALA C C 178.518 0.300 1 489 49 49 ALA CA C 54.790 0.300 1 490 49 49 ALA CB C 18.127 0.300 1 491 49 49 ALA N N 122.605 0.300 1 492 50 50 ALA H H 8.405 0.030 1 493 50 50 ALA HA H 3.772 0.030 1 494 50 50 ALA HB H 1.283 0.030 1 495 50 50 ALA C C 181.163 0.300 1 496 50 50 ALA CA C 55.045 0.300 1 497 50 50 ALA CB C 19.359 0.300 1 498 50 50 ALA N N 121.182 0.300 1 499 51 51 LYS H H 8.103 0.030 1 500 51 51 LYS HA H 3.884 0.030 1 501 51 51 LYS HB2 H 1.949 0.030 1 502 51 51 LYS HB3 H 1.949 0.030 1 503 51 51 LYS HD2 H 1.687 0.030 1 504 51 51 LYS HD3 H 1.687 0.030 1 505 51 51 LYS HE2 H 2.955 0.030 2 506 51 51 LYS HG2 H 1.409 0.030 2 507 51 51 LYS HG3 H 1.606 0.030 2 508 51 51 LYS C C 179.855 0.300 1 509 51 51 LYS CA C 59.852 0.300 1 510 51 51 LYS CB C 32.291 0.300 1 511 51 51 LYS CD C 29.375 0.300 1 512 51 51 LYS CE C 42.280 0.300 1 513 51 51 LYS CG C 25.511 0.300 1 514 51 51 LYS N N 118.748 0.300 1 515 52 52 GLU H H 7.577 0.030 1 516 52 52 GLU HA H 4.046 0.030 1 517 52 52 GLU HB2 H 2.033 0.030 1 518 52 52 GLU HB3 H 2.033 0.030 1 519 52 52 GLU HG2 H 2.351 0.030 2 520 52 52 GLU HG3 H 2.229 0.030 2 521 52 52 GLU C C 180.293 0.300 1 522 52 52 GLU CA C 59.287 0.300 1 523 52 52 GLU CB C 29.584 0.300 1 524 52 52 GLU CG C 35.449 0.300 1 525 52 52 GLU N N 119.720 0.300 1 526 53 53 LEU H H 8.676 0.030 1 527 53 53 LEU HA H 4.029 0.030 1 528 53 53 LEU HB2 H 1.968 0.030 2 529 53 53 LEU HB3 H 1.784 0.030 2 530 53 53 LEU HD1 H 0.701 0.030 1 531 53 53 LEU HD2 H 1.035 0.030 1 532 53 53 LEU HG H 1.780 0.030 1 533 53 53 LEU C C 178.535 0.300 1 534 53 53 LEU CA C 57.402 0.300 1 535 53 53 LEU CB C 41.319 0.300 1 536 53 53 LEU CD1 C 27.195 0.300 2 537 53 53 LEU CD2 C 23.487 0.300 2 538 53 53 LEU CG C 27.667 0.300 1 539 53 53 LEU N N 119.563 0.300 1 540 54 54 SER H H 7.944 0.030 1 541 54 54 SER HA H 4.299 0.030 1 542 54 54 SER HB2 H 4.043 0.030 1 543 54 54 SER HB3 H 4.043 0.030 1 544 54 54 SER C C 174.426 0.300 1 545 54 54 SER CA C 60.485 0.300 1 546 54 54 SER CB C 63.212 0.300 1 547 54 54 SER N N 115.054 0.300 1 548 55 55 LYS H H 7.151 0.030 1 549 55 55 LYS HA H 4.375 0.030 1 550 55 55 LYS HB2 H 2.022 0.030 2 551 55 55 LYS HB3 H 1.801 0.030 2 552 55 55 LYS HD2 H 1.672 0.030 2 553 55 55 LYS HD3 H 1.658 0.030 2 554 55 55 LYS HE2 H 2.914 0.030 2 555 55 55 LYS HG2 H 1.614 0.030 2 556 55 55 LYS HG3 H 1.456 0.030 2 557 55 55 LYS C C 177.038 0.300 1 558 55 55 LYS CA C 56.070 0.300 1 559 55 55 LYS CB C 32.861 0.300 1 560 55 55 LYS CD C 29.302 0.300 1 561 55 55 LYS CE C 42.141 0.300 1 562 55 55 LYS CG C 24.758 0.300 1 563 55 55 LYS N N 119.349 0.300 1 564 56 56 ARG H H 6.719 0.030 1 565 56 56 ARG HA H 4.160 0.030 1 566 56 56 ARG HB2 H 1.870 0.030 2 567 56 56 ARG HB3 H 1.776 0.030 2 568 56 56 ARG HD2 H 3.269 0.030 2 569 56 56 ARG HD3 H 2.958 0.030 2 570 56 56 ARG HE H 7.638 0.030 1 571 56 56 ARG HG2 H 1.718 0.030 2 572 56 56 ARG HG3 H 1.632 0.030 2 573 56 56 ARG C C 174.194 0.300 1 574 56 56 ARG CA C 55.355 0.300 1 575 56 56 ARG CB C 31.524 0.300 1 576 56 56 ARG CD C 42.977 0.300 1 577 56 56 ARG CG C 27.880 0.300 1 578 56 56 ARG N N 118.185 0.300 1 579 56 56 ARG NE N 82.742 0.300 1 580 57 57 SER H H 8.229 0.030 1 581 57 57 SER HA H 4.834 0.030 1 582 57 57 SER HB2 H 3.781 0.030 2 583 57 57 SER HB3 H 3.627 0.030 2 584 57 57 SER C C 172.712 0.300 1 585 57 57 SER CA C 53.873 0.300 1 586 57 57 SER CB C 64.187 0.300 1 587 57 57 SER N N 114.017 0.300 1 588 58 58 PRO HA H 5.152 0.030 1 589 58 58 PRO HB2 H 2.425 0.030 2 590 58 58 PRO HB3 H 2.062 0.030 2 591 58 58 PRO HD2 H 3.619 0.030 2 592 58 58 PRO HD3 H 3.490 0.030 2 593 58 58 PRO HG2 H 1.996 0.030 2 594 58 58 PRO HG3 H 1.869 0.030 2 595 58 58 PRO CA C 62.086 0.300 1 596 58 58 PRO CB C 33.083 0.300 1 597 58 58 PRO CD C 50.078 0.300 1 598 58 58 PRO CG C 24.801 0.300 1 599 59 59 PRO HA H 4.361 0.030 1 600 59 59 PRO HB2 H 2.356 0.030 2 601 59 59 PRO HB3 H 1.822 0.030 2 602 59 59 PRO HD2 H 3.814 0.030 2 603 59 59 PRO HD3 H 3.687 0.030 2 604 59 59 PRO HG2 H 2.161 0.030 2 605 59 59 PRO HG3 H 2.041 0.030 2 606 59 59 PRO C C 177.326 0.300 1 607 59 59 PRO CA C 62.900 0.300 1 608 59 59 PRO CB C 32.390 0.300 1 609 59 59 PRO CD C 50.051 0.300 1 610 59 59 PRO CG C 27.330 0.300 1 611 60 60 ILE H H 7.056 0.030 1 612 60 60 ILE HA H 4.601 0.030 1 613 60 60 ILE HB H 1.673 0.030 1 614 60 60 ILE HD1 H 0.782 0.030 1 615 60 60 ILE HG12 H 1.649 0.030 2 616 60 60 ILE HG13 H 0.923 0.030 2 617 60 60 ILE HG2 H 0.702 0.030 1 618 60 60 ILE C C 173.056 0.300 1 619 60 60 ILE CA C 58.035 0.300 1 620 60 60 ILE CB C 40.172 0.300 1 621 60 60 ILE CD1 C 13.867 0.300 1 622 60 60 ILE CG1 C 27.526 0.300 1 623 60 60 ILE CG2 C 16.595 0.300 1 624 60 60 ILE N N 121.295 0.300 1 625 61 61 PRO HA H 4.329 0.030 1 626 61 61 PRO HB2 H 2.185 0.030 2 627 61 61 PRO HB3 H 1.580 0.030 2 628 61 61 PRO HD2 H 3.714 0.030 2 629 61 61 PRO HD3 H 4.176 0.030 2 630 61 61 PRO HG2 H 2.100 0.030 2 631 61 61 PRO HG3 H 2.016 0.030 2 632 61 61 PRO C C 173.510 0.300 1 633 61 61 PRO CA C 62.339 0.300 1 634 61 61 PRO CB C 32.442 0.300 1 635 61 61 PRO CD C 51.606 0.300 1 636 61 61 PRO CG C 26.159 0.300 1 637 62 62 LEU H H 7.987 0.030 1 638 62 62 LEU HA H 4.819 0.030 1 639 62 62 LEU HB2 H 1.421 0.030 2 640 62 62 LEU HB3 H 1.065 0.030 2 641 62 62 LEU HD1 H 0.612 0.030 1 642 62 62 LEU HD2 H -0.178 0.030 1 643 62 62 LEU HG H 1.532 0.030 1 644 62 62 LEU C C 176.269 0.300 1 645 62 62 LEU CA C 54.404 0.300 1 646 62 62 LEU CB C 45.196 0.300 1 647 62 62 LEU CD1 C 24.301 0.300 2 648 62 62 LEU CD2 C 25.091 0.300 2 649 62 62 LEU CG C 30.503 0.300 1 650 62 62 LEU N N 122.968 0.300 1 651 63 63 ALA H H 9.469 0.030 1 652 63 63 ALA HA H 5.628 0.030 1 653 63 63 ALA HB H 1.291 0.030 1 654 63 63 ALA C C 176.977 0.300 1 655 63 63 ALA CA C 49.397 0.300 1 656 63 63 ALA CB C 25.348 0.300 1 657 63 63 ALA N N 120.944 0.300 1 658 64 64 LYS H H 9.472 0.030 1 659 64 64 LYS HA H 5.556 0.030 1 660 64 64 LYS HB2 H 1.898 0.030 2 661 64 64 LYS HB3 H 1.668 0.030 2 662 64 64 LYS HD2 H 1.323 0.030 2 663 64 64 LYS HD3 H 1.270 0.030 2 664 64 64 LYS HE2 H 2.686 0.030 1 665 64 64 LYS HE3 H 2.686 0.030 1 666 64 64 LYS HG2 H 1.443 0.030 2 667 64 64 LYS HG3 H 1.546 0.030 2 668 64 64 LYS C C 173.038 0.300 1 669 64 64 LYS CA C 54.861 0.300 1 670 64 64 LYS CB C 36.293 0.300 1 671 64 64 LYS CD C 29.687 0.300 1 672 64 64 LYS CE C 42.141 0.300 1 673 64 64 LYS CG C 23.627 0.300 1 674 64 64 LYS N N 121.732 0.300 1 675 65 65 VAL H H 9.025 0.030 1 676 65 65 VAL HA H 4.292 0.030 1 677 65 65 VAL HB H 1.325 0.030 1 678 65 65 VAL HG1 H 0.701 0.030 1 679 65 65 VAL HG2 H 0.526 0.030 1 680 65 65 VAL C C 173.794 0.300 1 681 65 65 VAL CA C 60.424 0.300 1 682 65 65 VAL CB C 36.445 0.300 1 683 65 65 VAL CG1 C 21.427 0.300 2 684 65 65 VAL CG2 C 21.332 0.300 2 685 65 65 VAL N N 119.998 0.300 1 686 66 66 ASP H H 8.785 0.030 1 687 66 66 ASP HA H 3.185 0.030 1 688 66 66 ASP HB2 H 2.806 0.030 2 689 66 66 ASP HB3 H 2.319 0.030 2 690 66 66 ASP C C 175.728 0.300 1 691 66 66 ASP CA C 52.265 0.300 1 692 66 66 ASP CB C 38.378 0.300 1 693 66 66 ASP N N 127.049 0.300 1 694 67 67 ALA H H 8.859 0.030 1 695 67 67 ALA HA H 3.899 0.030 1 696 67 67 ALA HB H 1.484 0.030 1 697 67 67 ALA C C 176.542 0.300 1 698 67 67 ALA CA C 53.369 0.300 1 699 67 67 ALA CB C 20.495 0.300 1 700 67 67 ALA N N 130.886 0.300 1 701 68 68 THR H H 8.494 0.030 1 702 68 68 THR HA H 4.229 0.030 1 703 68 68 THR HB H 4.330 0.030 1 704 68 68 THR HG2 H 1.116 0.030 1 705 68 68 THR C C 174.925 0.300 1 706 68 68 THR CA C 63.036 0.300 1 707 68 68 THR CB C 68.518 0.300 1 708 68 68 THR CG2 C 23.217 0.300 1 709 68 68 THR N N 108.517 0.300 1 710 69 69 GLU H H 6.805 0.030 1 711 69 69 GLU HA H 4.461 0.030 1 712 69 69 GLU HB2 H 2.029 0.030 2 713 69 69 GLU HB3 H 1.912 0.030 2 714 69 69 GLU HG2 H 2.326 0.030 2 715 69 69 GLU HG3 H 2.163 0.030 2 716 69 69 GLU C C 177.798 0.300 1 717 69 69 GLU CA C 56.902 0.300 1 718 69 69 GLU CB C 32.553 0.300 1 719 69 69 GLU CG C 36.513 0.300 1 720 69 69 GLU N N 121.732 0.300 1 721 70 70 GLN H H 8.639 0.030 1 722 70 70 GLN HA H 4.550 0.030 1 723 70 70 GLN HB2 H 2.214 0.030 2 724 70 70 GLN HB3 H 1.954 0.030 2 725 70 70 GLN HE21 H 8.639 0.030 2 726 70 70 GLN HE22 H 7.644 0.030 2 727 70 70 GLN HG2 H 2.682 0.030 2 728 70 70 GLN HG3 H 2.494 0.030 2 729 70 70 GLN C C 176.512 0.300 1 730 70 70 GLN CA C 52.292 0.300 1 731 70 70 GLN CB C 25.398 0.300 1 732 70 70 GLN CG C 33.039 0.300 1 733 70 70 GLN N N 120.003 0.300 1 734 70 70 GLN NE2 N 119.937 0.300 1 735 71 71 THR H H 7.515 0.030 1 736 71 71 THR HA H 3.932 0.030 1 737 71 71 THR HB H 4.198 0.030 1 738 71 71 THR HG2 H 1.223 0.030 1 739 71 71 THR C C 177.728 0.300 1 740 71 71 THR CA C 65.144 0.300 1 741 71 71 THR CB C 68.112 0.300 1 742 71 71 THR CG2 C 22.417 0.300 1 743 71 71 THR N N 112.856 0.300 1 744 72 72 ASP H H 8.266 0.030 1 745 72 72 ASP HA H 4.421 0.030 1 746 72 72 ASP HB2 H 2.599 0.030 1 747 72 72 ASP HB3 H 2.599 0.030 1 748 72 72 ASP C C 179.243 0.300 1 749 72 72 ASP CA C 57.604 0.300 1 750 72 72 ASP CB C 40.195 0.300 1 751 72 72 ASP N N 121.353 0.300 1 752 73 73 LEU H H 7.668 0.030 1 753 73 73 LEU HA H 3.931 0.030 1 754 73 73 LEU HB2 H 1.913 0.030 2 755 73 73 LEU HB3 H 1.199 0.030 2 756 73 73 LEU HD1 H 0.554 0.030 1 757 73 73 LEU HD2 H 0.360 0.030 1 758 73 73 LEU HG H 1.633 0.030 1 759 73 73 LEU C C 177.755 0.300 1 760 73 73 LEU CA C 57.605 0.300 1 761 73 73 LEU CB C 42.625 0.300 1 762 73 73 LEU CD1 C 24.638 0.300 2 763 73 73 LEU CD2 C 22.813 0.300 2 764 73 73 LEU CG C 26.778 0.300 1 765 73 73 LEU N N 120.534 0.300 1 766 74 74 ALA H H 7.892 0.030 1 767 74 74 ALA HA H 3.772 0.030 1 768 74 74 ALA HB H 1.578 0.030 1 769 74 74 ALA C C 179.408 0.300 1 770 74 74 ALA CA C 55.241 0.300 1 771 74 74 ALA CB C 18.385 0.300 1 772 74 74 ALA N N 119.284 0.300 1 773 75 75 LYS H H 7.980 0.030 1 774 75 75 LYS HA H 4.103 0.030 1 775 75 75 LYS HB2 H 1.867 0.030 1 776 75 75 LYS HB3 H 1.867 0.030 1 777 75 75 LYS HD2 H 1.664 0.030 1 778 75 75 LYS HD3 H 1.664 0.030 1 779 75 75 LYS HE2 H 2.934 0.030 2 780 75 75 LYS HG2 H 1.536 0.030 2 781 75 75 LYS HG3 H 1.424 0.030 2 782 75 75 LYS C C 180.066 0.300 1 783 75 75 LYS CA C 58.748 0.300 1 784 75 75 LYS CB C 32.360 0.300 1 785 75 75 LYS CD C 29.155 0.300 1 786 75 75 LYS CE C 42.072 0.300 1 787 75 75 LYS CG C 25.040 0.300 1 788 75 75 LYS N N 117.143 0.300 1 789 76 76 ARG H H 7.779 0.030 1 790 76 76 ARG HA H 3.695 0.030 1 791 76 76 ARG HB2 H 1.604 0.030 2 792 76 76 ARG HB3 H 1.380 0.030 2 793 76 76 ARG HD2 H 2.934 0.030 2 794 76 76 ARG HD3 H 2.600 0.030 2 795 76 76 ARG HE H 6.981 0.030 1 796 76 76 ARG HG2 H 0.449 0.030 2 797 76 76 ARG HG3 H 1.411 0.030 2 798 76 76 ARG C C 177.019 0.300 1 799 76 76 ARG CA C 58.762 0.300 1 800 76 76 ARG CB C 30.561 0.300 1 801 76 76 ARG CD C 44.369 0.300 1 802 76 76 ARG CG C 25.583 0.300 1 803 76 76 ARG N N 120.926 0.300 1 804 76 76 ARG NE N 83.656 0.300 1 805 77 77 PHE H H 6.852 0.030 1 806 77 77 PHE HA H 4.618 0.030 1 807 77 77 PHE HB2 H 3.201 0.030 2 808 77 77 PHE HB3 H 1.993 0.030 2 809 77 77 PHE HD1 H 7.347 0.030 1 810 77 77 PHE HD2 H 7.347 0.030 1 811 77 77 PHE HE1 H 7.153 0.030 1 812 77 77 PHE HE2 H 7.153 0.030 1 813 77 77 PHE HZ H 7.539 0.030 1 814 77 77 PHE C C 173.165 0.300 1 815 77 77 PHE CA C 57.825 0.300 1 816 77 77 PHE CB C 38.464 0.300 1 817 77 77 PHE CD1 C 131.664 0.300 1 818 77 77 PHE CD2 C 131.664 0.300 1 819 77 77 PHE CE1 C 131.640 0.300 1 820 77 77 PHE CE2 C 131.640 0.300 1 821 77 77 PHE CZ C 130.129 0.300 1 822 77 77 PHE N N 112.509 0.300 1 823 78 78 ASP H H 7.737 0.030 1 824 78 78 ASP HA H 4.162 0.030 1 825 78 78 ASP HB2 H 2.907 0.030 2 826 78 78 ASP HB3 H 2.415 0.030 2 827 78 78 ASP C C 174.892 0.300 1 828 78 78 ASP CA C 55.008 0.300 1 829 78 78 ASP CB C 39.384 0.300 1 830 78 78 ASP N N 118.489 0.300 1 831 79 79 VAL H H 7.992 0.030 1 832 79 79 VAL HA H 3.712 0.030 1 833 79 79 VAL HB H 1.751 0.030 1 834 79 79 VAL HG1 H 0.752 0.030 1 835 79 79 VAL HG2 H 0.186 0.030 1 836 79 79 VAL C C 176.459 0.300 1 837 79 79 VAL CA C 63.811 0.300 1 838 79 79 VAL CB C 30.979 0.300 1 839 79 79 VAL CG1 C 21.541 0.300 2 840 79 79 VAL CG2 C 21.239 0.300 2 841 79 79 VAL N N 118.337 0.300 1 842 80 80 SER H H 8.904 0.030 1 843 80 80 SER HA H 4.443 0.030 1 844 80 80 SER HB2 H 3.828 0.030 2 845 80 80 SER HB3 H 3.613 0.030 2 846 80 80 SER C C 172.989 0.300 1 847 80 80 SER CA C 57.510 0.300 1 848 80 80 SER CB C 64.477 0.300 1 849 80 80 SER N N 123.860 0.300 1 850 81 81 GLY H H 7.251 0.030 1 851 81 81 GLY HA2 H 3.583 0.030 2 852 81 81 GLY HA3 H 3.489 0.030 2 853 81 81 GLY C C 171.320 0.300 1 854 81 81 GLY CA C 43.858 0.300 1 855 81 81 GLY N N 110.126 0.300 1 856 82 82 TYR H H 8.205 0.030 1 857 82 82 TYR HA H 5.050 0.030 1 858 82 82 TYR HB2 H 2.992 0.030 2 859 82 82 TYR HB3 H 2.840 0.030 2 860 82 82 TYR HD1 H 6.717 0.030 1 861 82 82 TYR HD2 H 6.717 0.030 1 862 82 82 TYR HE1 H 6.532 0.030 1 863 82 82 TYR HE2 H 6.532 0.030 1 864 82 82 TYR C C 173.299 0.300 1 865 82 82 TYR CA C 53.843 0.300 1 866 82 82 TYR CB C 41.082 0.300 1 867 82 82 TYR CD1 C 133.187 0.300 1 868 82 82 TYR CD2 C 133.187 0.300 1 869 82 82 TYR CE1 C 117.565 0.300 1 870 82 82 TYR CE2 C 117.565 0.300 1 871 82 82 TYR N N 117.495 0.300 1 872 83 83 PRO HA H 5.142 0.030 1 873 83 83 PRO HB2 H 2.826 0.030 2 874 83 83 PRO HB3 H 1.690 0.030 2 875 83 83 PRO HD2 H 3.764 0.030 2 876 83 83 PRO HD3 H 3.397 0.030 2 877 83 83 PRO HG2 H 1.878 0.030 2 878 83 83 PRO HG3 H 1.847 0.030 2 879 83 83 PRO C C 177.679 0.300 1 880 83 83 PRO CA C 63.116 0.300 1 881 83 83 PRO CB C 34.197 0.300 1 882 83 83 PRO CD C 49.707 0.300 1 883 83 83 PRO CG C 24.692 0.300 1 884 84 84 THR H H 8.906 0.030 1 885 84 84 THR HA H 4.752 0.030 1 886 84 84 THR HB H 4.109 0.030 1 887 84 84 THR HG2 H 1.277 0.030 1 888 84 84 THR C C 172.734 0.300 1 889 84 84 THR CA C 63.386 0.300 1 890 84 84 THR CB C 71.856 0.300 1 891 84 84 THR CG2 C 21.034 0.300 1 892 84 84 THR N N 117.347 0.300 1 893 85 85 LEU H H 9.561 0.030 1 894 85 85 LEU HA H 5.575 0.030 1 895 85 85 LEU HB2 H 1.672 0.030 2 896 85 85 LEU HB3 H 1.137 0.030 2 897 85 85 LEU HD1 H 0.708 0.030 1 898 85 85 LEU HD2 H 0.521 0.030 1 899 85 85 LEU HG H 1.338 0.030 1 900 85 85 LEU C C 175.102 0.300 1 901 85 85 LEU CA C 54.861 0.300 1 902 85 85 LEU CB C 44.554 0.300 1 903 85 85 LEU CD1 C 25.344 0.300 2 904 85 85 LEU CD2 C 25.940 0.300 2 905 85 85 LEU CG C 29.793 0.300 1 906 85 85 LEU N N 131.372 0.300 1 907 86 86 LYS H H 9.224 0.030 1 908 86 86 LYS HA H 4.959 0.030 1 909 86 86 LYS HB2 H 1.646 0.030 2 910 86 86 LYS HB3 H 1.465 0.030 2 911 86 86 LYS HD2 H 1.738 0.030 2 912 86 86 LYS HD3 H 1.389 0.030 2 913 86 86 LYS HE2 H 2.908 0.030 2 914 86 86 LYS HE3 H 2.589 0.030 2 915 86 86 LYS HG2 H 1.226 0.030 2 916 86 86 LYS HG3 H 1.394 0.030 2 917 86 86 LYS C C 175.035 0.300 1 918 86 86 LYS CA C 54.279 0.300 1 919 86 86 LYS CB C 37.644 0.300 1 920 86 86 LYS CD C 28.740 0.300 1 921 86 86 LYS CE C 42.213 0.300 1 922 86 86 LYS CG C 25.420 0.300 1 923 86 86 LYS N N 120.787 0.300 1 924 87 87 ILE H H 8.754 0.030 1 925 87 87 ILE HA H 4.871 0.030 1 926 87 87 ILE HB H 1.639 0.030 1 927 87 87 ILE HD1 H 1.165 0.030 1 928 87 87 ILE HG12 H 1.987 0.030 2 929 87 87 ILE HG13 H 1.052 0.030 2 930 87 87 ILE HG2 H 0.829 0.030 1 931 87 87 ILE C C 174.984 0.300 1 932 87 87 ILE CA C 60.186 0.300 1 933 87 87 ILE CB C 40.774 0.300 1 934 87 87 ILE CD1 C 14.596 0.300 1 935 87 87 ILE CG1 C 30.125 0.300 1 936 87 87 ILE CG2 C 17.857 0.300 1 937 87 87 ILE N N 123.413 0.300 1 938 88 88 PHE H H 9.219 0.030 1 939 88 88 PHE HA H 5.792 0.030 1 940 88 88 PHE HB2 H 2.906 0.030 2 941 88 88 PHE HB3 H 2.364 0.030 2 942 88 88 PHE HD1 H 6.761 0.030 1 943 88 88 PHE HD2 H 6.761 0.030 1 944 88 88 PHE HE1 H 7.062 0.030 1 945 88 88 PHE HE2 H 7.062 0.030 1 946 88 88 PHE HZ H 5.937 0.030 1 947 88 88 PHE C C 176.015 0.300 1 948 88 88 PHE CA C 55.928 0.300 1 949 88 88 PHE CB C 42.734 0.300 1 950 88 88 PHE CD1 C 131.732 0.300 1 951 88 88 PHE CD2 C 131.732 0.300 1 952 88 88 PHE CE1 C 130.848 0.300 1 953 88 88 PHE CE2 C 130.848 0.300 1 954 88 88 PHE CZ C 128.236 0.300 1 955 88 88 PHE N N 123.748 0.300 1 956 89 89 ARG H H 8.778 0.030 1 957 89 89 ARG HA H 5.027 0.030 1 958 89 89 ARG HB2 H 1.916 0.030 2 959 89 89 ARG HB3 H 1.833 0.030 2 960 89 89 ARG HD2 H 3.042 0.030 2 961 89 89 ARG HD3 H 2.665 0.030 2 962 89 89 ARG HE H 7.478 0.030 1 963 89 89 ARG HG2 H 1.625 0.030 2 964 89 89 ARG HG3 H 1.432 0.030 2 965 89 89 ARG C C 176.266 0.300 1 966 89 89 ARG CA C 54.978 0.300 1 967 89 89 ARG CB C 32.244 0.300 1 968 89 89 ARG CD C 43.245 0.300 1 969 89 89 ARG CG C 27.876 0.300 1 970 89 89 ARG N N 118.044 0.300 1 971 89 89 ARG NE N 85.538 0.300 1 972 90 90 LYS H H 8.895 0.030 1 973 90 90 LYS HA H 3.883 0.030 1 974 90 90 LYS HB2 H 2.055 0.030 2 975 90 90 LYS HB3 H 1.921 0.030 2 976 90 90 LYS HD2 H 1.623 0.030 1 977 90 90 LYS HD3 H 1.623 0.030 1 978 90 90 LYS HE2 H 3.006 0.030 1 979 90 90 LYS HE3 H 3.006 0.030 1 980 90 90 LYS HG2 H 1.413 0.030 2 981 90 90 LYS HG3 H 1.585 0.030 2 982 90 90 LYS C C 176.934 0.300 1 983 90 90 LYS CA C 56.543 0.300 1 984 90 90 LYS CB C 30.297 0.300 1 985 90 90 LYS CD C 28.728 0.300 1 986 90 90 LYS CE C 42.317 0.300 1 987 90 90 LYS CG C 24.893 0.300 1 988 90 90 LYS N N 126.521 0.300 1 989 91 91 GLY H H 8.464 0.030 1 990 91 91 GLY HA2 H 4.535 0.030 2 991 91 91 GLY HA3 H 3.405 0.030 2 992 91 91 GLY C C 173.407 0.300 1 993 91 91 GLY CA C 46.086 0.300 1 994 91 91 GLY N N 103.508 0.300 1 995 92 92 ARG H H 8.231 0.030 1 996 92 92 ARG HA H 4.973 0.030 1 997 92 92 ARG HB2 H 2.051 0.030 2 998 92 92 ARG HB3 H 2.002 0.030 2 999 92 92 ARG HD2 H 3.255 0.030 1 1000 92 92 ARG HD3 H 3.255 0.030 1 1001 92 92 ARG HG2 H 1.728 0.030 2 1002 92 92 ARG HG3 H 1.469 0.030 2 1003 92 92 ARG C C 174.455 0.300 1 1004 92 92 ARG CA C 53.059 0.300 1 1005 92 92 ARG CB C 31.040 0.300 1 1006 92 92 ARG CD C 43.609 0.300 1 1007 92 92 ARG CG C 26.880 0.300 1 1008 92 92 ARG N N 124.059 0.300 1 1009 93 93 PRO HA H 4.250 0.030 1 1010 93 93 PRO HB2 H 1.501 0.030 2 1011 93 93 PRO HB3 H 1.331 0.030 2 1012 93 93 PRO HD2 H 4.062 0.030 2 1013 93 93 PRO HD3 H 3.800 0.030 2 1014 93 93 PRO HG2 H 2.183 0.030 2 1015 93 93 PRO HG3 H 2.122 0.030 2 1016 93 93 PRO C C 176.448 0.300 1 1017 93 93 PRO CA C 62.015 0.300 1 1018 93 93 PRO CB C 32.029 0.300 1 1019 93 93 PRO CD C 50.999 0.300 1 1020 93 93 PRO CG C 26.754 0.300 1 1021 94 94 PHE H H 9.245 0.030 1 1022 94 94 PHE HA H 4.515 0.030 1 1023 94 94 PHE HB2 H 3.125 0.030 2 1024 94 94 PHE HB3 H 2.735 0.030 2 1025 94 94 PHE HD1 H 7.381 0.030 1 1026 94 94 PHE HD2 H 7.381 0.030 1 1027 94 94 PHE HE1 H 7.316 0.030 1 1028 94 94 PHE HE2 H 7.316 0.030 1 1029 94 94 PHE HZ H 7.326 0.030 1 1030 94 94 PHE C C 175.051 0.300 1 1031 94 94 PHE CA C 56.690 0.300 1 1032 94 94 PHE CB C 42.363 0.300 1 1033 94 94 PHE CD1 C 132.961 0.300 1 1034 94 94 PHE CD2 C 132.961 0.300 1 1035 94 94 PHE CE1 C 131.279 0.300 1 1036 94 94 PHE CE2 C 131.279 0.300 1 1037 94 94 PHE CZ C 129.342 0.300 1 1038 94 94 PHE N N 119.122 0.300 1 1039 95 95 ASP H H 8.801 0.030 1 1040 95 95 ASP HA H 4.645 0.030 1 1041 95 95 ASP HB2 H 2.636 0.030 2 1042 95 95 ASP HB3 H 2.525 0.030 2 1043 95 95 ASP C C 175.534 0.300 1 1044 95 95 ASP CA C 55.538 0.300 1 1045 95 95 ASP CB C 40.654 0.300 1 1046 95 95 ASP N N 121.694 0.300 1 1047 96 96 TYR H H 8.082 0.030 1 1048 96 96 TYR HA H 4.531 0.030 1 1049 96 96 TYR HB2 H 3.015 0.030 2 1050 96 96 TYR HB3 H 2.456 0.030 2 1051 96 96 TYR HD1 H 7.028 0.030 1 1052 96 96 TYR HD2 H 7.028 0.030 1 1053 96 96 TYR HE1 H 6.525 0.030 1 1054 96 96 TYR HE2 H 6.525 0.030 1 1055 96 96 TYR C C 174.394 0.300 1 1056 96 96 TYR CA C 58.250 0.300 1 1057 96 96 TYR CB C 40.092 0.300 1 1058 96 96 TYR CD1 C 134.034 0.300 1 1059 96 96 TYR CD2 C 134.034 0.300 1 1060 96 96 TYR CE1 C 118.386 0.300 1 1061 96 96 TYR CE2 C 118.386 0.300 1 1062 96 96 TYR N N 120.763 0.300 1 1063 97 97 ASN HA H 5.056 0.030 1 1064 97 97 ASN HB2 H 2.956 0.030 2 1065 97 97 ASN HB3 H 2.427 0.030 2 1066 97 97 ASN HD21 H 7.505 0.030 2 1067 97 97 ASN HD22 H 7.096 0.030 2 1068 97 97 ASN CA C 51.908 0.300 1 1069 97 97 ASN CB C 39.195 0.300 1 1070 97 97 ASN ND2 N 113.450 0.300 1 1071 98 98 GLY H H 4.546 0.030 1 1072 98 98 GLY HA2 H 3.544 0.030 2 1073 98 98 GLY HA3 H 1.804 0.030 2 1074 98 98 GLY CA C 43.861 0.300 1 1075 99 99 PRO HA H 4.650 0.030 1 1076 99 99 PRO HB2 H 2.608 0.030 2 1077 99 99 PRO HB3 H 1.807 0.030 2 1078 99 99 PRO HD2 H 3.325 0.030 2 1079 99 99 PRO HD3 H 2.919 0.030 2 1080 99 99 PRO HG2 H 1.978 0.030 2 1081 99 99 PRO HG3 H 1.798 0.030 2 1082 99 99 PRO C C 176.625 0.300 1 1083 99 99 PRO CA C 62.128 0.300 1 1084 99 99 PRO CB C 33.767 0.300 1 1085 99 99 PRO CD C 49.694 0.300 1 1086 99 99 PRO CG C 27.741 0.300 1 1087 100 100 ARG H H 8.868 0.030 1 1088 100 100 ARG HA H 4.449 0.030 1 1089 100 100 ARG HB2 H 2.184 0.030 2 1090 100 100 ARG HB3 H 1.630 0.030 2 1091 100 100 ARG HD2 H 3.145 0.030 1 1092 100 100 ARG HD3 H 3.145 0.030 1 1093 100 100 ARG HG2 H 1.771 0.030 2 1094 100 100 ARG HG3 H 1.432 0.030 2 1095 100 100 ARG C C 173.459 0.300 1 1096 100 100 ARG CA C 54.978 0.300 1 1097 100 100 ARG CB C 30.545 0.300 1 1098 100 100 ARG CD C 43.844 0.300 1 1099 100 100 ARG CG C 27.940 0.300 1 1100 100 100 ARG N N 117.016 0.300 1 1101 101 101 GLU H H 6.760 0.030 1 1102 101 101 GLU HA H 4.592 0.030 1 1103 101 101 GLU HB2 H 2.126 0.030 1 1104 101 101 GLU HB3 H 2.126 0.030 1 1105 101 101 GLU HG2 H 2.380 0.030 2 1106 101 101 GLU HG3 H 2.298 0.030 2 1107 101 101 GLU C C 175.904 0.300 1 1108 101 101 GLU CA C 54.905 0.300 1 1109 101 101 GLU CB C 31.647 0.300 1 1110 101 101 GLU CG C 35.688 0.300 1 1111 101 101 GLU N N 115.171 0.300 1 1112 102 102 LYS H H 9.589 0.030 1 1113 102 102 LYS HA H 3.662 0.030 1 1114 102 102 LYS HB2 H 1.858 0.030 2 1115 102 102 LYS HB3 H 1.680 0.030 2 1116 102 102 LYS HD2 H 1.325 0.030 2 1117 102 102 LYS HD3 H 1.197 0.030 2 1118 102 102 LYS HE2 H 2.455 0.030 1 1119 102 102 LYS HE3 H 2.455 0.030 1 1120 102 102 LYS HG2 H 0.916 0.030 2 1121 102 102 LYS HG3 H 0.870 0.030 2 1122 102 102 LYS C C 176.531 0.300 1 1123 102 102 LYS CA C 61.306 0.300 1 1124 102 102 LYS CB C 32.755 0.300 1 1125 102 102 LYS CD C 30.058 0.300 1 1126 102 102 LYS CE C 41.838 0.300 1 1127 102 102 LYS CG C 23.264 0.300 1 1128 102 102 LYS N N 122.122 0.300 1 1129 103 103 TYR H H 8.481 0.030 1 1130 103 103 TYR HA H 4.096 0.030 1 1131 103 103 TYR HB2 H 3.147 0.030 2 1132 103 103 TYR HB3 H 3.123 0.030 2 1133 103 103 TYR HD1 H 7.327 0.030 1 1134 103 103 TYR HD2 H 7.327 0.030 1 1135 103 103 TYR HE1 H 6.875 0.030 1 1136 103 103 TYR HE2 H 6.875 0.030 1 1137 103 103 TYR C C 178.276 0.300 1 1138 103 103 TYR CA C 62.000 0.300 1 1139 103 103 TYR CB C 36.775 0.300 1 1140 103 103 TYR CD1 C 133.307 0.300 1 1141 103 103 TYR CD2 C 133.307 0.300 1 1142 103 103 TYR CE1 C 118.291 0.300 1 1143 103 103 TYR CE2 C 118.291 0.300 1 1144 103 103 TYR N N 117.475 0.300 1 1145 104 104 GLY H H 8.313 0.030 1 1146 104 104 GLY HA2 H 4.067 0.030 2 1147 104 104 GLY HA3 H 3.792 0.030 2 1148 104 104 GLY C C 176.529 0.300 1 1149 104 104 GLY CA C 47.280 0.300 1 1150 104 104 GLY N N 108.581 0.300 1 1151 105 105 ILE H H 8.445 0.030 1 1152 105 105 ILE HA H 3.807 0.030 1 1153 105 105 ILE HB H 1.567 0.030 1 1154 105 105 ILE HD1 H 0.489 0.030 1 1155 105 105 ILE HG12 H 1.511 0.030 2 1156 105 105 ILE HG13 H 0.980 0.030 2 1157 105 105 ILE HG2 H 0.606 0.030 1 1158 105 105 ILE C C 177.903 0.300 1 1159 105 105 ILE CA C 65.817 0.300 1 1160 105 105 ILE CB C 38.621 0.300 1 1161 105 105 ILE CD1 C 13.000 0.300 1 1162 105 105 ILE CG1 C 28.321 0.300 1 1163 105 105 ILE CG2 C 17.146 0.300 1 1164 105 105 ILE N N 123.317 0.300 1 1165 106 106 VAL H H 7.726 0.030 1 1166 106 106 VAL HA H 3.437 0.030 1 1167 106 106 VAL HB H 2.273 0.030 1 1168 106 106 VAL HG1 H 0.963 0.030 1 1169 106 106 VAL HG2 H 1.053 0.030 1 1170 106 106 VAL C C 177.224 0.300 1 1171 106 106 VAL CA C 67.284 0.300 1 1172 106 106 VAL CB C 31.840 0.300 1 1173 106 106 VAL CG1 C 21.077 0.300 2 1174 106 106 VAL CG2 C 23.662 0.300 2 1175 106 106 VAL N N 118.162 0.300 1 1176 107 107 ASP H H 8.094 0.030 1 1177 107 107 ASP HA H 4.349 0.030 1 1178 107 107 ASP HB2 H 2.700 0.030 1 1179 107 107 ASP HB3 H 2.700 0.030 1 1180 107 107 ASP C C 179.176 0.300 1 1181 107 107 ASP CA C 57.825 0.300 1 1182 107 107 ASP CB C 40.775 0.300 1 1183 107 107 ASP N N 117.463 0.300 1 1184 108 108 TYR H H 8.585 0.030 1 1185 108 108 TYR HA H 4.267 0.030 1 1186 108 108 TYR HB2 H 3.250 0.030 2 1187 108 108 TYR HB3 H 3.131 0.030 2 1188 108 108 TYR HD1 H 7.084 0.030 1 1189 108 108 TYR HD2 H 7.084 0.030 1 1190 108 108 TYR HE1 H 6.554 0.030 1 1191 108 108 TYR HE2 H 6.554 0.030 1 1192 108 108 TYR C C 178.310 0.300 1 1193 108 108 TYR CA C 61.603 0.300 1 1194 108 108 TYR CB C 39.563 0.300 1 1195 108 108 TYR CD1 C 133.767 0.300 1 1196 108 108 TYR CD2 C 133.767 0.300 1 1197 108 108 TYR CE1 C 118.602 0.300 1 1198 108 108 TYR CE2 C 118.602 0.300 1 1199 108 108 TYR N N 121.086 0.300 1 1200 109 109 MET H H 8.691 0.030 1 1201 109 109 MET HA H 4.651 0.030 1 1202 109 109 MET HB2 H 2.430 0.030 2 1203 109 109 MET HB3 H 1.821 0.030 2 1204 109 109 MET HE H 1.773 0.030 1 1205 109 109 MET HG2 H 3.069 0.030 2 1206 109 109 MET HG3 H 2.465 0.030 2 1207 109 109 MET C C 179.680 0.300 1 1208 109 109 MET CA C 55.451 0.300 1 1209 109 109 MET CB C 28.570 0.300 1 1210 109 109 MET CE C 15.092 0.300 1 1211 109 109 MET CG C 32.356 0.300 1 1212 109 109 MET N N 116.145 0.300 1 1213 110 110 ILE H H 8.480 0.030 1 1214 110 110 ILE HA H 3.438 0.030 1 1215 110 110 ILE HB H 1.917 0.030 1 1216 110 110 ILE HD1 H 0.833 0.030 1 1217 110 110 ILE HG12 H 1.882 0.030 2 1218 110 110 ILE HG13 H 0.687 0.030 2 1219 110 110 ILE HG2 H 0.815 0.030 1 1220 110 110 ILE C C 180.318 0.300 1 1221 110 110 ILE CA C 66.241 0.300 1 1222 110 110 ILE CB C 37.790 0.300 1 1223 110 110 ILE CD1 C 14.529 0.300 1 1224 110 110 ILE CG1 C 29.693 0.300 1 1225 110 110 ILE CG2 C 16.955 0.300 1 1226 110 110 ILE N N 121.616 0.300 1 1227 111 111 GLU H H 7.987 0.030 1 1228 111 111 GLU HA H 3.961 0.030 1 1229 111 111 GLU HB2 H 2.094 0.030 2 1230 111 111 GLU HG2 H 2.256 0.030 2 1231 111 111 GLU HG3 H 2.056 0.030 2 1232 111 111 GLU C C 180.079 0.300 1 1233 111 111 GLU CA C 59.831 0.300 1 1234 111 111 GLU CB C 28.999 0.300 1 1235 111 111 GLU CG C 36.082 0.300 1 1236 111 111 GLU N N 122.844 0.300 1 1237 112 112 GLN H H 8.544 0.030 1 1238 112 112 GLN HA H 3.665 0.030 1 1239 112 112 GLN HB2 H 1.883 0.030 1 1240 112 112 GLN HB3 H 1.883 0.030 1 1241 112 112 GLN HE21 H 6.849 0.030 2 1242 112 112 GLN HE22 H 6.707 0.030 2 1243 112 112 GLN HG2 H 1.723 0.030 2 1244 112 112 GLN HG3 H 1.888 0.030 2 1245 112 112 GLN C C 178.026 0.300 1 1246 112 112 GLN CA C 57.228 0.300 1 1247 112 112 GLN CB C 27.849 0.300 1 1248 112 112 GLN CG C 33.815 0.300 1 1249 112 112 GLN N N 117.315 0.300 1 1250 112 112 GLN NE2 N 115.996 0.300 1 1251 113 113 SER H H 8.045 0.030 1 1252 113 113 SER HA H 4.169 0.030 1 1253 113 113 SER HB2 H 4.046 0.030 2 1254 113 113 SER HB3 H 4.006 0.030 2 1255 113 113 SER C C 174.984 0.300 1 1256 113 113 SER CA C 60.418 0.300 1 1257 113 113 SER CB C 63.474 0.300 1 1258 113 113 SER N N 114.676 0.300 1 1259 114 114 GLY H H 7.551 0.030 1 1260 114 114 GLY HA2 H 4.131 0.030 2 1261 114 114 GLY HA3 H 3.958 0.030 2 1262 114 114 GLY C C 174.112 0.300 1 1263 114 114 GLY CA C 45.496 0.300 1 1264 114 114 GLY N N 108.851 0.300 1 1265 115 115 SER H H 7.853 0.030 1 1266 115 115 SER HA H 4.501 0.030 1 1267 115 115 SER HB2 H 3.813 0.030 1 1268 115 115 SER HB3 H 3.813 0.030 1 1269 115 115 SER C C 174.646 0.300 1 1270 115 115 SER CA C 58.217 0.300 1 1271 115 115 SER CB C 64.073 0.300 1 1272 115 115 SER N N 115.106 0.300 1 1273 116 116 GLY H H 8.301 0.030 1 1274 116 116 GLY HA2 H 4.092 0.030 2 1275 116 116 GLY HA3 H 3.991 0.030 2 1276 116 116 GLY C C 171.860 0.300 1 1277 116 116 GLY CA C 44.727 0.300 1 1278 116 116 GLY N N 110.638 0.300 1 1279 117 117 PRO HA H 4.422 0.030 1 1280 117 117 PRO HB2 H 2.246 0.030 2 1281 117 117 PRO HB3 H 1.963 0.030 2 1282 117 117 PRO HD2 H 3.576 0.030 2 1283 117 117 PRO HD3 H 3.549 0.030 2 1284 117 117 PRO HG2 H 1.993 0.030 1 1285 117 117 PRO HG3 H 1.993 0.030 1 1286 117 117 PRO C C 177.369 0.300 1 1287 117 117 PRO CA C 63.259 0.300 1 1288 117 117 PRO CB C 32.198 0.300 1 1289 117 117 PRO CD C 49.773 0.300 1 1290 117 117 PRO CG C 27.237 0.300 1 1291 118 118 SER H H 8.489 0.030 1 1292 118 118 SER HA H 4.469 0.030 1 1293 118 118 SER HB2 H 3.892 0.030 2 1294 118 118 SER C C 174.738 0.300 1 1295 118 118 SER CA C 58.401 0.300 1 1296 118 118 SER CB C 63.863 0.300 1 1297 118 118 SER N N 116.228 0.300 1 1298 119 119 SER H H 8.327 0.030 1 1299 119 119 SER HA H 4.489 0.030 1 1300 119 119 SER C C 173.928 0.300 1 1301 119 119 SER CA C 58.416 0.300 1 1302 119 119 SER CB C 64.029 0.300 1 1303 119 119 SER N N 117.924 0.300 1 1304 120 120 GLY H H 8.053 0.030 1 1305 120 120 GLY HA2 H 3.766 0.030 1 1306 120 120 GLY HA3 H 3.766 0.030 1 1307 120 120 GLY C C 179.037 0.300 1 1308 120 120 GLY CA C 46.208 0.300 1 1309 120 120 GLY N N 116.871 0.300 1 stop_ save_