data_34452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Reconstructing the Origins of the HemD-like fold ; _BMRB_accession_number 34452 _BMRB_flat_file_name bmr34452.str _Entry_type original _Submission_date 2019-11-19 _Accession_date 2019-11-19 _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 Coles M. . . 2 Toledo-Patino S. . . 3 Chaubey M. . . 4 Hocker B. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 653 "13C chemical shifts" 477 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-22 original BMRB . stop_ _Original_release_date 2019-11-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Reconstructing the Remote Origins of a Fold Singleton from a Flavodoxin-Like Ancestor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31724394 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Toledo-Patino S. . . 2 Chaubey M. . . 3 Coles M. . . 4 Hoecker B. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cU3Sd _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 entity_1 _Molecular_mass 13651.649 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MDPKVLIMRGEGGREFLAER LRGQGVQVDYLPLDYPAGEL LARVRAERLNGLVVSSGQGL QNLYQLAAADWPEIGRLPLF VPSPRVAEMARELGAQRVID CRGASAPALLAALTSAALEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PRO 4 LYS 5 VAL 6 LEU 7 ILE 8 MET 9 ARG 10 GLY 11 GLU 12 GLY 13 GLY 14 ARG 15 GLU 16 PHE 17 LEU 18 ALA 19 GLU 20 ARG 21 LEU 22 ARG 23 GLY 24 GLN 25 GLY 26 VAL 27 GLN 28 VAL 29 ASP 30 TYR 31 LEU 32 PRO 33 LEU 34 ASP 35 TYR 36 PRO 37 ALA 38 GLY 39 GLU 40 LEU 41 LEU 42 ALA 43 ARG 44 VAL 45 ARG 46 ALA 47 GLU 48 ARG 49 LEU 50 ASN 51 GLY 52 LEU 53 VAL 54 VAL 55 SER 56 SER 57 GLY 58 GLN 59 GLY 60 LEU 61 GLN 62 ASN 63 LEU 64 TYR 65 GLN 66 LEU 67 ALA 68 ALA 69 ALA 70 ASP 71 TRP 72 PRO 73 GLU 74 ILE 75 GLY 76 ARG 77 LEU 78 PRO 79 LEU 80 PHE 81 VAL 82 PRO 83 SER 84 PRO 85 ARG 86 VAL 87 ALA 88 GLU 89 MET 90 ALA 91 ARG 92 GLU 93 LEU 94 GLY 95 ALA 96 GLN 97 ARG 98 VAL 99 ILE 100 ASP 101 CYS 102 ARG 103 GLY 104 ALA 105 SER 106 ALA 107 PRO 108 ALA 109 LEU 110 LEU 111 ALA 112 ALA 113 LEU 114 THR 115 SER 116 ALA 117 ALA 118 LEU 119 GLU 120 HIS 121 HIS 122 HIS 123 HIS 124 HIS 125 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '29 mM [U-13C; U-15N] cU3Sd, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 29 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 1 . 'Not defined' pH 8 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 1.87 0.02 1 2 1 1 MET CE C 16.60 0.05 1 3 2 2 ASP HA H 3.67 0.02 1 4 2 2 ASP HB2 H 2.68 0.02 2 5 2 2 ASP HB3 H 2.56 0.02 2 6 2 2 ASP CA C 57.11 0.05 1 7 2 2 ASP CB C 40.25 0.05 1 8 3 3 PRO HA H 4.39 0.02 1 9 3 3 PRO HB2 H 1.89 0.02 2 10 3 3 PRO HB3 H 1.50 0.02 2 11 3 3 PRO HG2 H 1.79 0.02 2 12 3 3 PRO HG3 H 1.74 0.02 2 13 3 3 PRO HD2 H 3.72 0.02 2 14 3 3 PRO HD3 H 3.62 0.02 2 15 3 3 PRO CA C 62.47 0.05 1 16 3 3 PRO CB C 32.35 0.05 1 17 3 3 PRO CG C 27.54 0.05 1 18 3 3 PRO CD C 50.10 0.05 1 19 4 4 LYS H H 8.82 0.02 1 20 4 4 LYS HA H 5.05 0.02 1 21 4 4 LYS HB2 H 1.46 0.02 1 22 4 4 LYS HB3 H 1.67 0.02 1 23 4 4 LYS HG2 H 1.11 0.02 2 24 4 4 LYS HG3 H 0.96 0.02 2 25 4 4 LYS HD2 H 1.46 0.02 2 26 4 4 LYS HD3 H 1.43 0.02 2 27 4 4 LYS HE2 H 2.69 0.02 2 28 4 4 LYS HE3 H 2.60 0.02 2 29 4 4 LYS C C 175.27 0.05 1 30 4 4 LYS CA C 55.08 0.05 1 31 4 4 LYS CB C 35.95 0.05 1 32 4 4 LYS CG C 24.71 0.05 1 33 4 4 LYS CD C 29.29 0.05 1 34 4 4 LYS CE C 41.98 0.05 1 35 4 4 LYS N N 123.32 0.05 1 36 5 5 VAL H H 8.39 0.02 1 37 5 5 VAL HA H 4.94 0.02 1 38 5 5 VAL HB H 1.49 0.02 1 39 5 5 VAL HG1 H 0.31 0.02 1 40 5 5 VAL HG2 H 0.34 0.02 1 41 5 5 VAL C C 173.46 0.05 1 42 5 5 VAL CA C 57.90 0.05 1 43 5 5 VAL CB C 35.56 0.05 1 44 5 5 VAL CG1 C 21.59 0.05 1 45 5 5 VAL CG2 C 19.47 0.05 1 46 5 5 VAL N N 115.38 0.05 1 47 6 6 LEU H H 7.49 0.02 1 48 6 6 LEU HA H 4.82 0.02 1 49 6 6 LEU HB2 H 1.42 0.02 2 50 6 6 LEU HB3 H 1.30 0.02 2 51 6 6 LEU HG H 1.23 0.02 1 52 6 6 LEU HD1 H 0.47 0.02 2 53 6 6 LEU HD2 H 0.49 0.02 2 54 6 6 LEU C C 174.68 0.05 1 55 6 6 LEU CA C 52.46 0.05 1 56 6 6 LEU CB C 45.07 0.05 1 57 6 6 LEU CG C 26.53 0.05 1 58 6 6 LEU CD1 C 24.18 0.05 2 59 6 6 LEU CD2 C 24.98 0.05 2 60 6 6 LEU N N 121.47 0.05 1 61 7 7 ILE H H 8.55 0.02 1 62 7 7 ILE HA H 4.42 0.02 1 63 7 7 ILE HB H 1.18 0.02 1 64 7 7 ILE HG12 H 0.97 0.02 2 65 7 7 ILE HG13 H 0.56 0.02 2 66 7 7 ILE HG2 H 0.48 0.02 1 67 7 7 ILE HD1 H 0.29 0.02 1 68 7 7 ILE C C 175.16 0.05 1 69 7 7 ILE CA C 59.30 0.05 1 70 7 7 ILE CB C 38.84 0.05 1 71 7 7 ILE CG1 C 26.83 0.05 1 72 7 7 ILE CG2 C 16.47 0.05 1 73 7 7 ILE CD1 C 13.16 0.05 1 74 7 7 ILE N N 123.22 0.05 1 75 8 8 MET H H 8.33 0.02 1 76 8 8 MET HA H 4.71 0.02 1 77 8 8 MET HB2 H 2.19 0.02 2 78 8 8 MET HB3 H 1.81 0.02 2 79 8 8 MET HG2 H 2.60 0.02 2 80 8 8 MET HG3 H 2.49 0.02 2 81 8 8 MET HE H 1.87 0.02 1 82 8 8 MET C C 176.05 0.05 1 83 8 8 MET CA C 53.86 0.05 1 84 8 8 MET CB C 32.19 0.05 1 85 8 8 MET CG C 31.86 0.05 1 86 8 8 MET CE C 17.41 0.05 1 87 8 8 MET N N 126.02 0.05 1 88 9 9 ARG H H 8.75 0.02 1 89 9 9 ARG HA H 4.14 0.02 1 90 9 9 ARG HB2 H 1.70 0.02 2 91 9 9 ARG HB3 H 1.50 0.02 2 92 9 9 ARG HG2 H 1.66 0.02 2 93 9 9 ARG HG3 H 1.49 0.02 2 94 9 9 ARG HD2 H 2.95 0.02 1 95 9 9 ARG HD3 H 2.95 0.02 1 96 9 9 ARG C C 175.94 0.05 1 97 9 9 ARG CA C 57.23 0.05 1 98 9 9 ARG CB C 31.05 0.05 1 99 9 9 ARG CG C 27.95 0.05 1 100 9 9 ARG CD C 43.01 0.05 1 101 9 9 ARG N N 127.63 0.05 1 102 10 10 GLY H H 8.64 0.02 1 103 10 10 GLY HA2 H 3.72 0.02 1 104 10 10 GLY HA3 H 3.98 0.02 1 105 10 10 GLY CA C 44.68 0.05 1 106 10 10 GLY N N 109.79 0.05 1 107 12 12 GLY HA2 H 3.95 0.02 2 108 12 12 GLY HA3 H 3.75 0.02 2 109 12 12 GLY C C 174.59 0.05 1 110 12 12 GLY CA C 45.29 0.05 1 111 13 13 GLY H H 8.21 0.02 1 112 13 13 GLY HA2 H 3.84 0.02 2 113 13 13 GLY HA3 H 3.76 0.02 2 114 13 13 GLY C C 173.95 0.05 1 115 13 13 GLY CA C 45.03 0.05 1 116 13 13 GLY N N 108.87 0.05 1 117 14 14 ARG H H 8.11 0.02 1 118 14 14 ARG HA H 4.03 0.02 1 119 14 14 ARG CA C 56.05 0.05 1 120 14 14 ARG CB C 30.11 0.05 1 121 14 14 ARG CG C 26.71 0.05 1 122 14 14 ARG N N 120.59 0.05 1 123 16 16 PHE HA H 4.31 0.02 1 124 16 16 PHE HB2 H 2.97 0.02 1 125 16 16 PHE HB3 H 2.97 0.02 1 126 16 16 PHE HD1 H 7.09 0.02 1 127 16 16 PHE HD2 H 7.09 0.02 1 128 16 16 PHE HE1 H 7.18 0.02 1 129 16 16 PHE HE2 H 7.18 0.02 1 130 16 16 PHE HZ H 7.19 0.02 1 131 16 16 PHE CD1 C 131.90 0.05 1 132 16 16 PHE CD2 C 131.90 0.05 1 133 16 16 PHE CE1 C 131.24 0.05 1 134 16 16 PHE CE2 C 131.24 0.05 1 135 16 16 PHE CZ C 129.73 0.05 1 136 17 17 LEU H H 8.27 0.02 1 137 17 17 LEU HA H 3.79 0.02 1 138 17 17 LEU HB2 H 1.87 0.02 2 139 17 17 LEU HB3 H 1.21 0.02 2 140 17 17 LEU HD1 H 0.55 0.02 2 141 17 17 LEU C C 176.94 0.05 1 142 17 17 LEU CA C 57.28 0.05 1 143 17 17 LEU CB C 41.81 0.05 1 144 17 17 LEU CG C 26.66 0.05 1 145 17 17 LEU CD1 C 24.76 0.05 2 146 17 17 LEU CD2 C 25.72 0.05 2 147 17 17 LEU N N 121.32 0.05 1 148 18 18 ALA H H 8.02 0.02 1 149 18 18 ALA HA H 3.48 0.02 1 150 18 18 ALA HB H 1.24 0.02 1 151 18 18 ALA C C 178.97 0.05 1 152 18 18 ALA CA C 55.98 0.05 1 153 18 18 ALA CB C 18.60 0.05 1 154 18 18 ALA N N 121.04 0.05 1 155 19 19 GLU H H 8.13 0.02 1 156 19 19 GLU HA H 3.84 0.02 1 157 19 19 GLU HB2 H 1.94 0.02 1 158 19 19 GLU HB3 H 1.94 0.02 1 159 19 19 GLU HG2 H 2.21 0.02 2 160 19 19 GLU HG3 H 2.12 0.02 2 161 19 19 GLU C C 179.61 0.05 1 162 19 19 GLU CA C 59.11 0.05 1 163 19 19 GLU CB C 29.33 0.05 1 164 19 19 GLU CG C 36.08 0.05 1 165 19 19 GLU N N 115.65 0.05 1 166 20 20 ARG H H 7.79 0.02 1 167 20 20 ARG HA H 3.92 0.02 1 168 20 20 ARG HB2 H 1.67 0.02 2 169 20 20 ARG HB3 H 1.64 0.02 2 170 20 20 ARG HG2 H 1.44 0.02 1 171 20 20 ARG HG3 H 1.44 0.02 1 172 20 20 ARG HD2 H 2.97 0.02 1 173 20 20 ARG HD3 H 2.97 0.02 1 174 20 20 ARG C C 179.17 0.05 1 175 20 20 ARG CA C 58.84 0.05 1 176 20 20 ARG CB C 30.33 0.05 1 177 20 20 ARG CG C 27.23 0.05 1 178 20 20 ARG CD C 43.46 0.05 1 179 20 20 ARG N N 120.13 0.05 1 180 21 21 LEU H H 7.83 0.02 1 181 21 21 LEU HA H 3.64 0.02 1 182 21 21 LEU HB2 H 1.47 0.02 1 183 21 21 LEU HB3 H 0.67 0.02 1 184 21 21 LEU HG H 1.33 0.02 1 185 21 21 LEU HD1 H 0.15 0.02 1 186 21 21 LEU HD2 H 0.20 0.02 1 187 21 21 LEU C C 179.22 0.05 1 188 21 21 LEU CA C 57.39 0.05 1 189 21 21 LEU CB C 40.57 0.05 1 190 21 21 LEU CG C 26.51 0.05 1 191 21 21 LEU CD1 C 25.91 0.05 1 192 21 21 LEU CD2 C 22.23 0.05 1 193 21 21 LEU N N 118.15 0.05 1 194 22 22 ARG H H 8.49 0.02 1 195 22 22 ARG HA H 4.27 0.02 1 196 22 22 ARG HB2 H 1.65 0.02 1 197 22 22 ARG HB3 H 1.65 0.02 1 198 22 22 ARG HG2 H 1.62 0.02 2 199 22 22 ARG HG3 H 1.48 0.02 2 200 22 22 ARG HD2 H 3.00 0.02 1 201 22 22 ARG HD3 H 3.00 0.02 1 202 22 22 ARG C C 181.03 0.05 1 203 22 22 ARG CA C 59.22 0.05 1 204 22 22 ARG CB C 29.81 0.05 1 205 22 22 ARG CG C 28.08 0.05 1 206 22 22 ARG CD C 43.46 0.05 1 207 22 22 ARG N N 121.67 0.05 1 208 23 23 GLY H H 7.86 0.02 1 209 23 23 GLY HA2 H 3.89 0.02 1 210 23 23 GLY HA3 H 3.83 0.02 1 211 23 23 GLY C C 174.51 0.05 1 212 23 23 GLY CA C 46.13 0.05 1 213 23 23 GLY N N 106.44 0.05 1 214 24 24 GLN H H 7.23 0.02 1 215 24 24 GLN HA H 4.22 0.02 1 216 24 24 GLN HB2 H 2.42 0.02 2 217 24 24 GLN HB3 H 1.70 0.02 2 218 24 24 GLN HG2 H 2.22 0.02 2 219 24 24 GLN HG3 H 1.98 0.02 2 220 24 24 GLN HE21 H 7.41 0.02 1 221 24 24 GLN HE22 H 6.62 0.02 1 222 24 24 GLN C C 175.32 0.05 1 223 24 24 GLN CA C 53.78 0.05 1 224 24 24 GLN CB C 29.60 0.05 1 225 24 24 GLN CG C 33.73 0.05 1 226 24 24 GLN N N 116.75 0.05 1 227 24 24 GLN NE2 N 113.07 0.05 1 228 25 25 GLY H H 7.75 0.02 1 229 25 25 GLY HA2 H 3.51 0.02 1 230 25 25 GLY HA3 H 3.95 0.02 1 231 25 25 GLY C C 173.28 0.05 1 232 25 25 GLY CA C 45.20 0.05 1 233 25 25 GLY N N 106.79 0.05 1 234 26 26 VAL H H 7.13 0.02 1 235 26 26 VAL HA H 3.59 0.02 1 236 26 26 VAL HB H 1.32 0.02 1 237 26 26 VAL HG1 H 0.43 0.02 1 238 26 26 VAL HG2 H 0.43 0.02 1 239 26 26 VAL C C 175.24 0.05 1 240 26 26 VAL CA C 61.53 0.05 1 241 26 26 VAL CB C 31.99 0.05 1 242 26 26 VAL CG1 C 21.64 0.05 2 243 26 26 VAL CG2 C 21.94 0.05 2 244 26 26 VAL N N 119.99 0.05 1 245 27 27 GLN H H 8.27 0.02 1 246 27 27 GLN HA H 4.17 0.02 1 247 27 27 GLN HB2 H 1.88 0.02 2 248 27 27 GLN HB3 H 1.80 0.02 2 249 27 27 GLN HG2 H 2.28 0.02 2 250 27 27 GLN HG3 H 2.13 0.02 2 251 27 27 GLN HE21 H 6.75 0.02 2 252 27 27 GLN HE22 H 7.67 0.02 2 253 27 27 GLN C C 174.21 0.05 1 254 27 27 GLN CA C 55.41 0.05 1 255 27 27 GLN CB C 29.22 0.05 1 256 27 27 GLN CG C 33.69 0.05 1 257 27 27 GLN N N 126.56 0.05 1 258 27 27 GLN NE2 N 113.40 0.05 1 259 28 28 VAL H H 8.33 0.02 1 260 28 28 VAL HA H 4.34 0.02 1 261 28 28 VAL HB H 1.47 0.02 1 262 28 28 VAL HG1 H 0.23 0.02 1 263 28 28 VAL HG2 H 0.47 0.02 1 264 28 28 VAL C C 174.01 0.05 1 265 28 28 VAL CA C 60.31 0.05 1 266 28 28 VAL CB C 33.96 0.05 1 267 28 28 VAL CG1 C 21.29 0.05 1 268 28 28 VAL CG2 C 20.30 0.05 1 269 28 28 VAL N N 122.27 0.05 1 270 29 29 ASP H H 8.01 0.02 1 271 29 29 ASP HA H 4.71 0.02 1 272 29 29 ASP HB2 H 2.31 0.02 1 273 29 29 ASP HB3 H 2.17 0.02 1 274 29 29 ASP C C 173.71 0.05 1 275 29 29 ASP CA C 52.09 0.05 1 276 29 29 ASP CB C 44.26 0.05 1 277 29 29 ASP N N 125.80 0.05 1 278 30 30 TYR H H 8.45 0.02 1 279 30 30 TYR HA H 4.85 0.02 1 280 30 30 TYR HB2 H 2.64 0.02 1 281 30 30 TYR HB3 H 2.52 0.02 1 282 30 30 TYR HD1 H 6.81 0.02 1 283 30 30 TYR HD2 H 6.81 0.02 1 284 30 30 TYR HE1 H 6.48 0.02 1 285 30 30 TYR HE2 H 6.48 0.02 1 286 30 30 TYR C C 175.75 0.05 1 287 30 30 TYR CA C 56.97 0.05 1 288 30 30 TYR CB C 40.75 0.05 1 289 30 30 TYR CD1 C 132.85 0.05 1 290 30 30 TYR CD2 C 132.85 0.05 1 291 30 30 TYR N N 119.71 0.05 1 292 31 31 LEU H H 8.59 0.02 1 293 31 31 LEU HA H 4.28 0.02 1 294 31 31 LEU HB2 H 1.48 0.02 2 295 31 31 LEU HB3 H 1.18 0.02 2 296 31 31 LEU HG H 1.38 0.02 1 297 31 31 LEU HD1 H 0.26 0.02 1 298 31 31 LEU HD2 H 0.39 0.02 1 299 31 31 LEU CA C 51.82 0.05 1 300 31 31 LEU CB C 43.01 0.05 1 301 31 31 LEU CG C 26.16 0.05 1 302 31 31 LEU CD1 C 24.47 0.05 1 303 31 31 LEU CD2 C 24.99 0.05 1 304 31 31 LEU N N 125.28 0.05 1 305 32 32 PRO HA H 4.37 0.02 1 306 32 32 PRO HB2 H 2.26 0.02 2 307 32 32 PRO HB3 H 1.91 0.02 2 308 32 32 PRO HG2 H 1.98 0.02 1 309 32 32 PRO HG3 H 1.98 0.02 1 310 32 32 PRO HD2 H 3.23 0.02 1 311 32 32 PRO HD3 H 3.80 0.02 1 312 32 32 PRO CA C 62.27 0.05 1 313 32 32 PRO CB C 32.81 0.05 1 314 32 32 PRO CG C 27.51 0.05 1 315 32 32 PRO CD C 50.53 0.05 1 316 33 33 LEU H H 8.32 0.02 1 317 33 33 LEU HA H 3.89 0.02 1 318 33 33 LEU HB2 H 1.51 0.02 1 319 33 33 LEU HB3 H 1.37 0.02 1 320 33 33 LEU HG H 1.44 0.02 1 321 33 33 LEU HD1 H 0.72 0.02 1 322 33 33 LEU HD2 H 0.71 0.02 1 323 33 33 LEU C C 177.32 0.05 1 324 33 33 LEU CA C 56.59 0.05 1 325 33 33 LEU CB C 41.83 0.05 1 326 33 33 LEU CG C 27.14 0.05 1 327 33 33 LEU CD1 C 24.77 0.05 1 328 33 33 LEU CD2 C 23.52 0.05 1 329 33 33 LEU N N 119.90 0.05 1 330 34 34 ASP H H 8.12 0.02 1 331 34 34 ASP HA H 4.38 0.02 1 332 34 34 ASP HB2 H 2.64 0.02 2 333 34 34 ASP HB3 H 2.39 0.02 2 334 34 34 ASP C C 175.00 0.05 1 335 34 34 ASP CA C 52.73 0.05 1 336 34 34 ASP CB C 39.40 0.05 1 337 34 34 ASP N N 115.63 0.05 1 338 35 35 TYR H H 7.21 0.02 1 339 35 35 TYR HA H 4.37 0.02 1 340 35 35 TYR HB2 H 2.67 0.02 1 341 35 35 TYR HB3 H 2.97 0.02 1 342 35 35 TYR HD1 H 6.93 0.02 1 343 35 35 TYR HD2 H 6.93 0.02 1 344 35 35 TYR HE1 H 6.48 0.02 1 345 35 35 TYR HE2 H 6.48 0.02 1 346 35 35 TYR CA C 56.98 0.05 1 347 35 35 TYR CB C 39.29 0.05 1 348 35 35 TYR CD1 C 133.52 0.05 1 349 35 35 TYR CD2 C 133.52 0.05 1 350 35 35 TYR N N 123.42 0.05 1 351 36 36 PRO HA H 4.14 0.02 1 352 36 36 PRO HB2 H 1.92 0.02 2 353 36 36 PRO HB3 H 1.50 0.02 2 354 36 36 PRO HG2 H 1.53 0.02 2 355 36 36 PRO HG3 H 1.42 0.02 2 356 36 36 PRO HD2 H 2.03 0.02 1 357 36 36 PRO HD3 H 3.25 0.02 1 358 36 36 PRO CA C 62.29 0.05 1 359 36 36 PRO CB C 31.99 0.05 1 360 36 36 PRO CG C 27.18 0.05 1 361 36 36 PRO CD C 50.36 0.05 1 362 37 37 ALA H H 8.25 0.02 1 363 37 37 ALA HA H 4.15 0.02 1 364 37 37 ALA HB H 1.31 0.02 1 365 37 37 ALA C C 179.11 0.05 1 366 37 37 ALA CA C 53.08 0.05 1 367 37 37 ALA CB C 18.45 0.05 1 368 37 37 ALA N N 124.03 0.05 1 369 38 38 GLY H H 8.64 0.02 1 370 38 38 GLY HA2 H 3.76 0.02 1 371 38 38 GLY HA3 H 4.10 0.02 1 372 38 38 GLY C C 175.10 0.05 1 373 38 38 GLY CA C 46.10 0.05 1 374 38 38 GLY N N 107.65 0.05 1 375 39 39 GLU H H 7.54 0.02 1 376 39 39 GLU HA H 4.58 0.02 1 377 39 39 GLU HB2 H 2.11 0.02 2 378 39 39 GLU HB3 H 1.45 0.02 2 379 39 39 GLU HG2 H 1.92 0.02 2 380 39 39 GLU HG3 H 1.83 0.02 2 381 39 39 GLU C C 177.96 0.05 1 382 39 39 GLU CA C 56.02 0.05 1 383 39 39 GLU CB C 29.26 0.05 1 384 39 39 GLU CG C 35.67 0.05 1 385 39 39 GLU N N 118.17 0.05 1 386 40 40 LEU H H 8.44 0.02 1 387 40 40 LEU HA H 4.05 0.02 1 388 40 40 LEU HB2 H 1.67 0.02 2 389 40 40 LEU HB3 H 1.37 0.02 2 390 40 40 LEU HG H 1.42 0.02 1 391 40 40 LEU HD1 H 0.61 0.02 1 392 40 40 LEU HD2 H 0.67 0.02 1 393 40 40 LEU C C 177.76 0.05 1 394 40 40 LEU CA C 58.16 0.05 1 395 40 40 LEU CB C 41.97 0.05 1 396 40 40 LEU CG C 26.96 0.05 1 397 40 40 LEU CD1 C 23.61 0.05 1 398 40 40 LEU CD2 C 26.28 0.05 1 399 40 40 LEU N N 124.45 0.05 1 400 41 41 LEU H H 8.21 0.02 1 401 41 41 LEU HA H 3.77 0.02 1 402 41 41 LEU HB2 H 1.77 0.02 2 403 41 41 LEU HB3 H 1.11 0.02 2 404 41 41 LEU HG H 1.34 0.02 1 405 41 41 LEU HD1 H 0.66 0.02 1 406 41 41 LEU HD2 H 0.67 0.02 1 407 41 41 LEU C C 177.66 0.05 1 408 41 41 LEU CA C 57.84 0.05 1 409 41 41 LEU CB C 40.72 0.05 1 410 41 41 LEU CG C 26.66 0.05 1 411 41 41 LEU CD1 C 22.92 0.05 1 412 41 41 LEU CD2 C 25.66 0.05 1 413 41 41 LEU N N 119.77 0.05 1 414 42 42 ALA H H 7.93 0.02 1 415 42 42 ALA HA H 3.86 0.02 1 416 42 42 ALA HB H 1.30 0.02 1 417 42 42 ALA C C 180.40 0.05 1 418 42 42 ALA CA C 54.93 0.05 1 419 42 42 ALA CB C 17.34 0.05 1 420 42 42 ALA N N 119.77 0.05 1 421 43 43 ARG H H 7.38 0.02 1 422 43 43 ARG HA H 4.02 0.02 1 423 43 43 ARG HB2 H 1.89 0.02 2 424 43 43 ARG HB3 H 1.80 0.02 2 425 43 43 ARG HG2 H 1.63 0.02 2 426 43 43 ARG HG3 H 1.48 0.02 2 427 43 43 ARG HD2 H 2.99 0.02 2 428 43 43 ARG HD3 H 2.54 0.02 2 429 43 43 ARG C C 177.79 0.05 1 430 43 43 ARG CA C 58.93 0.05 1 431 43 43 ARG CB C 29.79 0.05 1 432 43 43 ARG CG C 27.57 0.05 1 433 43 43 ARG CD C 43.37 0.05 1 434 43 43 ARG N N 119.13 0.05 1 435 44 44 VAL H H 8.16 0.02 1 436 44 44 VAL HA H 3.38 0.02 1 437 44 44 VAL HB H 2.22 0.02 1 438 44 44 VAL HG1 H 0.77 0.02 2 439 44 44 VAL HG2 H 0.74 0.02 2 440 44 44 VAL C C 178.53 0.05 1 441 44 44 VAL CA C 66.09 0.05 1 442 44 44 VAL CB C 31.37 0.05 1 443 44 44 VAL CG1 C 21.03 0.05 2 444 44 44 VAL CG2 C 22.11 0.05 2 445 44 44 VAL N N 118.71 0.05 1 446 45 45 ARG H H 8.05 0.02 1 447 45 45 ARG HA H 3.95 0.02 1 448 45 45 ARG HB2 H 1.68 0.02 2 449 45 45 ARG HB3 H 1.58 0.02 2 450 45 45 ARG HG2 H 1.62 0.02 2 451 45 45 ARG HG3 H 1.40 0.02 2 452 45 45 ARG HD2 H 2.86 0.02 1 453 45 45 ARG HD3 H 2.86 0.02 1 454 45 45 ARG CA C 58.49 0.05 1 455 45 45 ARG CB C 29.96 0.05 1 456 45 45 ARG CG C 27.64 0.05 1 457 45 45 ARG CD C 43.19 0.05 1 458 45 45 ARG N N 116.79 0.05 1 459 46 46 ALA HA H 3.99 0.02 1 460 46 46 ALA HB H 1.36 0.02 1 461 46 46 ALA C C 179.30 0.05 1 462 46 46 ALA CA C 54.65 0.05 1 463 46 46 ALA CB C 18.96 0.05 1 464 47 47 GLU H H 8.10 0.02 1 465 47 47 GLU HA H 4.09 0.02 1 466 47 47 GLU HB2 H 1.91 0.02 2 467 47 47 GLU HB3 H 1.65 0.02 2 468 47 47 GLU HG2 H 2.06 0.02 2 469 47 47 GLU HG3 H 1.95 0.02 2 470 47 47 GLU C C 175.08 0.05 1 471 47 47 GLU CA C 55.26 0.05 1 472 47 47 GLU CB C 29.56 0.05 1 473 47 47 GLU CG C 36.16 0.05 1 474 47 47 GLU N N 112.96 0.05 1 475 48 48 ARG H H 7.48 0.02 1 476 48 48 ARG HA H 3.72 0.02 1 477 48 48 ARG HB2 H 1.62 0.02 2 478 48 48 ARG HB3 H 1.36 0.02 2 479 48 48 ARG HG2 H 1.72 0.02 2 480 48 48 ARG HG3 H 1.65 0.02 2 481 48 48 ARG HD2 H 2.99 0.02 1 482 48 48 ARG HD3 H 2.99 0.02 1 483 48 48 ARG C C 174.98 0.05 1 484 48 48 ARG CA C 56.32 0.05 1 485 48 48 ARG CB C 26.92 0.05 1 486 48 48 ARG CG C 27.28 0.05 1 487 48 48 ARG CD C 43.34 0.05 1 488 48 48 ARG N N 116.60 0.05 1 489 49 49 LEU H H 7.52 0.02 1 490 49 49 LEU HA H 3.95 0.02 1 491 49 49 LEU HB2 H 1.56 0.02 1 492 49 49 LEU HB3 H 1.17 0.02 1 493 49 49 LEU HG H 1.51 0.02 1 494 49 49 LEU HD1 H 0.67 0.02 1 495 49 49 LEU HD2 H 0.57 0.02 1 496 49 49 LEU C C 176.62 0.05 1 497 49 49 LEU CA C 54.86 0.05 1 498 49 49 LEU CB C 43.22 0.05 1 499 49 49 LEU CG C 26.88 0.05 1 500 49 49 LEU CD1 C 26.10 0.05 1 501 49 49 LEU CD2 C 23.99 0.05 1 502 49 49 LEU N N 116.57 0.05 1 503 50 50 ASN H H 8.84 0.02 1 504 50 50 ASN HA H 4.70 0.02 1 505 50 50 ASN HB2 H 2.45 0.02 1 506 50 50 ASN HB3 H 2.85 0.02 1 507 50 50 ASN HD21 H 7.60 0.02 1 508 50 50 ASN HD22 H 6.78 0.02 1 509 50 50 ASN C C 173.80 0.05 1 510 50 50 ASN CA C 53.90 0.05 1 511 50 50 ASN CB C 40.69 0.05 1 512 50 50 ASN N N 115.70 0.05 1 513 50 50 ASN ND2 N 110.17 0.05 1 514 51 51 GLY H H 7.17 0.02 1 515 51 51 GLY HA2 H 4.33 0.02 1 516 51 51 GLY HA3 H 3.71 0.02 1 517 51 51 GLY C C 169.76 0.05 1 518 51 51 GLY CA C 45.56 0.05 1 519 51 51 GLY N N 100.17 0.05 1 520 52 52 LEU H H 8.81 0.02 1 521 52 52 LEU HA H 5.24 0.02 1 522 52 52 LEU HB2 H 1.73 0.02 1 523 52 52 LEU HB3 H 1.14 0.02 1 524 52 52 LEU HG H 1.41 0.02 1 525 52 52 LEU HD1 H 0.73 0.02 1 526 52 52 LEU HD2 H 0.71 0.02 1 527 52 52 LEU C C 179.30 0.05 1 528 52 52 LEU CA C 53.33 0.05 1 529 52 52 LEU CB C 46.40 0.05 1 530 52 52 LEU CG C 27.04 0.05 1 531 52 52 LEU CD1 C 26.70 0.05 1 532 52 52 LEU CD2 C 24.49 0.05 1 533 52 52 LEU N N 119.79 0.05 1 534 53 53 VAL H H 8.58 0.02 1 535 53 53 VAL HA H 4.90 0.02 1 536 53 53 VAL HB H 1.76 0.02 1 537 53 53 VAL HG1 H 0.64 0.02 1 538 53 53 VAL HG2 H 0.44 0.02 1 539 53 53 VAL C C 175.00 0.05 1 540 53 53 VAL CA C 60.62 0.05 1 541 53 53 VAL CB C 34.56 0.05 1 542 53 53 VAL CG1 C 21.48 0.05 1 543 53 53 VAL CG2 C 20.52 0.05 1 544 53 53 VAL N N 120.62 0.05 1 545 54 54 VAL H H 8.35 0.02 1 546 54 54 VAL HA H 4.73 0.02 1 547 54 54 VAL HB H 2.07 0.02 1 548 54 54 VAL HG1 H 0.75 0.02 1 549 54 54 VAL HG2 H 0.79 0.02 1 550 54 54 VAL CA C 58.78 0.05 1 551 54 54 VAL CB C 35.15 0.05 1 552 54 54 VAL CG1 C 23.04 0.05 1 553 54 54 VAL CG2 C 20.01 0.05 1 554 54 54 VAL N N 117.54 0.05 1 555 55 55 SER H H 9.21 0.02 1 556 55 55 SER HA H 4.44 0.02 1 557 55 55 SER HB2 H 3.84 0.02 1 558 55 55 SER HB3 H 3.84 0.02 1 559 55 55 SER C C 173.47 0.05 1 560 55 55 SER CA C 58.05 0.05 1 561 55 55 SER CB C 64.54 0.05 1 562 56 56 SER H H 7.59 0.02 1 563 56 56 SER HA H 4.58 0.02 1 564 56 56 SER HB2 H 4.15 0.02 1 565 56 56 SER HB3 H 4.00 0.02 1 566 56 56 SER CA C 56.72 0.05 1 567 56 56 SER CB C 65.81 0.05 1 568 56 56 SER N N 111.12 0.05 1 569 57 57 GLY HA2 H 3.61 0.02 1 570 57 57 GLY HA3 H 3.88 0.02 1 571 57 57 GLY CA C 47.18 0.05 1 572 58 58 GLN HA H 3.88 0.02 1 573 58 58 GLN HB2 H 1.83 0.02 1 574 58 58 GLN HB3 H 1.83 0.02 1 575 58 58 GLN HG2 H 2.19 0.02 2 576 58 58 GLN HG3 H 2.02 0.02 2 577 58 58 GLN HE21 H 6.84 0.02 2 578 58 58 GLN HE22 H 7.34 0.02 2 579 58 58 GLN C C 178.32 0.05 1 580 58 58 GLN CA C 58.76 0.05 1 581 58 58 GLN CB C 27.93 0.05 1 582 58 58 GLN CG C 33.69 0.05 1 583 58 58 GLN NE2 N 113.73 0.05 1 584 59 59 GLY H H 8.15 0.02 1 585 59 59 GLY HA2 H 3.95 0.02 2 586 59 59 GLY HA3 H 3.73 0.02 2 587 59 59 GLY C C 175.63 0.05 1 588 59 59 GLY CA C 46.98 0.05 1 589 59 59 GLY N N 108.92 0.05 1 590 60 60 LEU H H 7.58 0.02 1 591 60 60 LEU HA H 3.98 0.02 1 592 60 60 LEU HB2 H 1.23 0.02 1 593 60 60 LEU HB3 H 2.17 0.02 1 594 60 60 LEU HG H 1.25 0.02 1 595 60 60 LEU HD1 H 0.72 0.02 1 596 60 60 LEU HD2 H 0.66 0.02 1 597 60 60 LEU C C 177.04 0.05 1 598 60 60 LEU CA C 57.89 0.05 1 599 60 60 LEU CB C 41.06 0.05 1 600 60 60 LEU CG C 26.93 0.05 1 601 60 60 LEU CD1 C 26.93 0.05 1 602 60 60 LEU CD2 C 23.21 0.05 1 603 60 60 LEU N N 121.72 0.05 1 604 61 61 GLN H H 7.87 0.02 1 605 61 61 GLN HA H 3.66 0.02 1 606 61 61 GLN HB2 H 1.99 0.02 2 607 61 61 GLN HB3 H 1.94 0.02 2 608 61 61 GLN HG2 H 2.22 0.02 2 609 61 61 GLN HG3 H 2.19 0.02 2 610 61 61 GLN HE21 H 7.11 0.02 1 611 61 61 GLN HE22 H 6.48 0.02 1 612 61 61 GLN C C 178.33 0.05 1 613 61 61 GLN CA C 58.71 0.05 1 614 61 61 GLN CB C 27.32 0.05 1 615 61 61 GLN CG C 33.46 0.05 1 616 61 61 GLN N N 118.22 0.05 1 617 61 61 GLN NE2 N 110.54 0.05 1 618 62 62 ASN H H 8.39 0.02 1 619 62 62 ASN HA H 4.33 0.02 1 620 62 62 ASN HB2 H 2.89 0.02 1 621 62 62 ASN HB3 H 2.68 0.02 1 622 62 62 ASN HD21 H 7.45 0.02 1 623 62 62 ASN HD22 H 7.00 0.02 1 624 62 62 ASN C C 177.29 0.05 1 625 62 62 ASN CA C 55.62 0.05 1 626 62 62 ASN CB C 37.67 0.05 1 627 62 62 ASN N N 118.31 0.05 1 628 62 62 ASN ND2 N 111.18 0.05 1 629 63 63 LEU H H 8.26 0.02 1 630 63 63 LEU HA H 3.88 0.02 1 631 63 63 LEU HB2 H 2.06 0.02 2 632 63 63 LEU HB3 H 1.39 0.02 2 633 63 63 LEU HG H 1.46 0.02 1 634 63 63 LEU HD1 H 0.76 0.02 1 635 63 63 LEU HD2 H 0.82 0.02 1 636 63 63 LEU C C 176.78 0.05 1 637 63 63 LEU CA C 58.25 0.05 1 638 63 63 LEU CB C 41.61 0.05 1 639 63 63 LEU CG C 27.05 0.05 1 640 63 63 LEU CD1 C 23.22 0.05 1 641 63 63 LEU CD2 C 26.99 0.05 1 642 63 63 LEU N N 122.72 0.05 1 643 64 64 TYR H H 8.25 0.02 1 644 64 64 TYR HA H 3.36 0.02 1 645 64 64 TYR HB2 H 2.05 0.02 1 646 64 64 TYR HB3 H 2.67 0.02 1 647 64 64 TYR HD1 H 5.58 0.02 1 648 64 64 TYR HD2 H 5.58 0.02 1 649 64 64 TYR HE1 H 6.10 0.02 1 650 64 64 TYR HE2 H 6.10 0.02 1 651 64 64 TYR C C 178.00 0.05 1 652 64 64 TYR CA C 61.03 0.05 1 653 64 64 TYR CB C 38.22 0.05 1 654 64 64 TYR CD1 C 132.23 0.05 1 655 64 64 TYR CD2 C 132.23 0.05 1 656 64 64 TYR N N 119.79 0.05 1 657 65 65 GLN H H 8.06 0.02 1 658 65 65 GLN HA H 3.68 0.02 1 659 65 65 GLN HB2 H 2.03 0.02 2 660 65 65 GLN HB3 H 1.98 0.02 2 661 65 65 GLN HG2 H 2.47 0.02 2 662 65 65 GLN HG3 H 2.26 0.02 2 663 65 65 GLN HE21 H 7.38 0.02 1 664 65 65 GLN HE22 H 6.75 0.02 1 665 65 65 GLN C C 178.93 0.05 1 666 65 65 GLN CA C 58.45 0.05 1 667 65 65 GLN CB C 28.05 0.05 1 668 65 65 GLN CG C 33.86 0.05 1 669 65 65 GLN N N 117.90 0.05 1 670 65 65 GLN NE2 N 111.30 0.05 1 671 66 66 LEU H H 8.18 0.02 1 672 66 66 LEU HA H 4.00 0.02 1 673 66 66 LEU HB2 H 1.40 0.02 1 674 66 66 LEU HB3 H 1.84 0.02 1 675 66 66 LEU HG H 1.77 0.02 1 676 66 66 LEU HD1 H 0.78 0.02 1 677 66 66 LEU HD2 H 0.79 0.02 1 678 66 66 LEU C C 174.83 0.05 1 679 66 66 LEU CA C 57.17 0.05 1 680 66 66 LEU CB C 42.77 0.05 1 681 66 66 LEU CG C 26.69 0.05 1 682 66 66 LEU CD1 C 25.82 0.05 1 683 66 66 LEU CD2 C 24.38 0.05 1 684 66 66 LEU N N 119.75 0.05 1 685 67 67 ALA H H 8.59 0.02 1 686 67 67 ALA HA H 3.79 0.02 1 687 67 67 ALA HB H 1.46 0.02 1 688 67 67 ALA C C 177.75 0.05 1 689 67 67 ALA CA C 54.41 0.05 1 690 67 67 ALA CB C 19.31 0.05 1 691 67 67 ALA N N 120.61 0.05 1 692 68 68 ALA H H 7.50 0.02 1 693 68 68 ALA HA H 3.72 0.02 1 694 68 68 ALA HB H 1.37 0.02 1 695 68 68 ALA C C 178.59 0.05 1 696 68 68 ALA CA C 53.25 0.05 1 697 68 68 ALA CB C 16.84 0.05 1 698 68 68 ALA N N 118.92 0.05 1 699 69 69 ALA H H 8.24 0.02 1 700 69 69 ALA HA H 4.17 0.02 1 701 69 69 ALA HB H 1.38 0.02 1 702 69 69 ALA C C 177.66 0.05 1 703 69 69 ALA CA C 54.16 0.05 1 704 69 69 ALA CB C 18.16 0.05 1 705 69 69 ALA N N 124.99 0.05 1 706 70 70 ASP H H 8.08 0.02 1 707 70 70 ASP HA H 4.93 0.02 1 708 70 70 ASP HB2 H 2.65 0.02 1 709 70 70 ASP HB3 H 2.80 0.02 1 710 70 70 ASP C C 176.51 0.05 1 711 70 70 ASP CA C 54.11 0.05 1 712 70 70 ASP CB C 41.88 0.05 1 713 70 70 ASP N N 113.65 0.05 1 714 71 71 TRP H H 7.73 0.02 1 715 71 71 TRP HA H 4.39 0.02 1 716 71 71 TRP HB2 H 3.18 0.02 1 717 71 71 TRP HB3 H 3.27 0.02 1 718 71 71 TRP HD1 H 7.24 0.02 1 719 71 71 TRP HE1 H 9.84 0.02 1 720 71 71 TRP HE3 H 7.03 0.02 1 721 71 71 TRP HZ2 H 6.89 0.02 1 722 71 71 TRP HZ3 H 6.54 0.02 1 723 71 71 TRP HH2 H 6.67 0.02 1 724 71 71 TRP CA C 61.02 0.05 1 725 71 71 TRP CB C 28.05 0.05 1 726 71 71 TRP CD1 C 127.87 0.05 1 727 71 71 TRP CE3 C 120.12 0.05 1 728 71 71 TRP CZ2 C 113.57 0.05 1 729 71 71 TRP CH2 C 122.37 0.05 1 730 71 71 TRP N N 122.20 0.05 1 731 71 71 TRP NE1 N 127.10 0.05 1 732 72 72 PRO HA H 3.77 0.02 1 733 72 72 PRO HB2 H 2.13 0.02 2 734 72 72 PRO HB3 H 1.63 0.02 2 735 72 72 PRO HG2 H 2.07 0.02 2 736 72 72 PRO HG3 H 1.84 0.02 2 737 72 72 PRO HD2 H 3.69 0.02 2 738 72 72 PRO HD3 H 3.59 0.02 2 739 72 72 PRO CA C 66.29 0.05 1 740 72 72 PRO CB C 30.35 0.05 1 741 72 72 PRO CG C 28.65 0.05 1 742 72 72 PRO CD C 49.61 0.05 1 743 73 73 GLU H H 6.99 0.02 1 744 73 73 GLU HA H 3.90 0.02 1 745 73 73 GLU HB2 H 1.84 0.02 2 746 73 73 GLU HB3 H 1.78 0.02 2 747 73 73 GLU HG2 H 2.03 0.02 1 748 73 73 GLU HG3 H 2.03 0.02 1 749 73 73 GLU C C 179.37 0.05 1 750 73 73 GLU CA C 58.06 0.05 1 751 73 73 GLU CB C 30.65 0.05 1 752 73 73 GLU CG C 35.78 0.05 1 753 73 73 GLU N N 113.20 0.05 1 754 74 74 ILE H H 8.01 0.02 1 755 74 74 ILE HA H 3.37 0.02 1 756 74 74 ILE HB H 1.65 0.02 1 757 74 74 ILE HG12 H 1.31 0.02 2 758 74 74 ILE HG13 H 1.14 0.02 2 759 74 74 ILE HG2 H 0.68 0.02 1 760 74 74 ILE HD1 H 0.56 0.02 1 761 74 74 ILE C C 176.63 0.05 1 762 74 74 ILE CA C 62.68 0.05 1 763 74 74 ILE CB C 36.85 0.05 1 764 74 74 ILE CG1 C 28.91 0.05 1 765 74 74 ILE CG2 C 17.24 0.05 1 766 74 74 ILE CD1 C 11.61 0.05 1 767 74 74 ILE N N 121.81 0.05 1 768 75 75 GLY H H 8.44 0.02 1 769 75 75 GLY HA2 H 2.96 0.02 1 770 75 75 GLY HA3 H 2.38 0.02 1 771 75 75 GLY C C 174.13 0.05 1 772 75 75 GLY CA C 44.40 0.05 1 773 75 75 GLY N N 103.84 0.05 1 774 76 76 ARG H H 6.75 0.02 1 775 76 76 ARG HA H 3.79 0.02 1 776 76 76 ARG HB2 H 1.63 0.02 1 777 76 76 ARG HB3 H 1.52 0.02 1 778 76 76 ARG HG2 H 1.65 0.02 2 779 76 76 ARG HG3 H 1.27 0.02 2 780 76 76 ARG HD2 H 2.94 0.02 1 781 76 76 ARG HD3 H 2.94 0.02 1 782 76 76 ARG C C 176.49 0.05 1 783 76 76 ARG CA C 56.94 0.05 1 784 76 76 ARG CB C 30.82 0.05 1 785 76 76 ARG CG C 27.59 0.05 1 786 76 76 ARG CD C 43.54 0.05 1 787 76 76 ARG N N 118.57 0.05 1 788 77 77 LEU H H 7.25 0.02 1 789 77 77 LEU HA H 4.13 0.02 1 790 77 77 LEU HB2 H 1.68 0.02 1 791 77 77 LEU HB3 H 0.97 0.02 1 792 77 77 LEU HG H 1.52 0.02 1 793 77 77 LEU HD1 H 0.64 0.02 1 794 77 77 LEU HD2 H 0.56 0.02 1 795 77 77 LEU CA C 53.38 0.05 1 796 77 77 LEU CB C 41.17 0.05 1 797 77 77 LEU CG C 27.54 0.05 1 798 77 77 LEU CD1 C 25.42 0.05 1 799 77 77 LEU CD2 C 23.44 0.05 1 800 77 77 LEU N N 120.67 0.05 1 801 78 78 PRO HA H 4.26 0.02 1 802 78 78 PRO HB2 H 1.66 0.02 2 803 78 78 PRO HB3 H 1.52 0.02 2 804 78 78 PRO HG2 H 2.20 0.02 2 805 78 78 PRO HG3 H 1.64 0.02 2 806 78 78 PRO HD2 H 3.64 0.02 2 807 78 78 PRO HD3 H 3.56 0.02 2 808 78 78 PRO CA C 63.54 0.05 1 809 78 78 PRO CB C 31.75 0.05 1 810 78 78 PRO CG C 28.45 0.05 1 811 78 78 PRO CD C 49.51 0.05 1 812 79 79 LEU H H 8.19 0.02 1 813 79 79 LEU HA H 4.92 0.02 1 814 79 79 LEU HB2 H 1.48 0.02 2 815 79 79 LEU HB3 H 1.19 0.02 2 816 79 79 LEU HG H 1.21 0.02 1 817 79 79 LEU HD1 H 0.62 0.02 1 818 79 79 LEU HD2 H 0.59 0.02 1 819 79 79 LEU C C 174.34 0.05 1 820 79 79 LEU CA C 52.70 0.05 1 821 79 79 LEU CB C 43.46 0.05 1 822 79 79 LEU CG C 27.11 0.05 1 823 79 79 LEU CD1 C 24.00 0.05 1 824 79 79 LEU CD2 C 26.60 0.05 1 825 79 79 LEU N N 127.22 0.05 1 826 80 80 PHE H H 9.30 0.02 1 827 80 80 PHE HA H 4.85 0.02 1 828 80 80 PHE HB2 H 2.94 0.02 1 829 80 80 PHE HB3 H 2.71 0.02 1 830 80 80 PHE HD1 H 7.05 0.02 1 831 80 80 PHE HD2 H 7.05 0.02 1 832 80 80 PHE HE1 H 6.90 0.02 1 833 80 80 PHE HE2 H 6.90 0.02 1 834 80 80 PHE HZ H 6.89 0.02 1 835 80 80 PHE C C 174.69 0.05 1 836 80 80 PHE CA C 56.86 0.05 1 837 80 80 PHE CB C 39.48 0.05 1 838 80 80 PHE CD1 C 131.80 0.05 1 839 80 80 PHE CD2 C 131.80 0.05 1 840 80 80 PHE CE1 C 130.13 0.05 1 841 80 80 PHE CE2 C 130.13 0.05 1 842 80 80 PHE CZ C 129.63 0.05 1 843 80 80 PHE N N 126.82 0.05 1 844 81 81 VAL H H 8.65 0.02 1 845 81 81 VAL HA H 5.23 0.02 1 846 81 81 VAL HB H 1.87 0.02 1 847 81 81 VAL HG1 H 0.61 0.02 1 848 81 81 VAL HG2 H 0.56 0.02 1 849 81 81 VAL CA C 56.61 0.05 1 850 81 81 VAL CB C 32.48 0.05 1 851 81 81 VAL CG1 C 21.25 0.05 1 852 81 81 VAL CG2 C 18.96 0.05 1 853 81 81 VAL N N 113.08 0.05 1 854 82 82 PRO HA H 4.35 0.02 1 855 82 82 PRO HB2 H 1.91 0.02 2 856 82 82 PRO HB3 H 1.88 0.02 2 857 82 82 PRO HG2 H 1.73 0.02 2 858 82 82 PRO HG3 H 1.62 0.02 2 859 82 82 PRO HD2 H 3.94 0.02 2 860 82 82 PRO HD3 H 3.11 0.02 2 861 82 82 PRO CA C 64.40 0.05 1 862 82 82 PRO CB C 32.92 0.05 1 863 82 82 PRO CG C 26.61 0.05 1 864 82 82 PRO CD C 49.66 0.05 1 865 83 83 SER H H 6.78 0.02 1 866 83 83 SER HA H 4.89 0.02 1 867 83 83 SER HB2 H 4.17 0.02 1 868 83 83 SER HB3 H 3.66 0.02 1 869 83 83 SER CA C 55.50 0.05 1 870 83 83 SER CB C 64.59 0.05 1 871 83 83 SER N N 111.00 0.05 1 872 84 84 PRO HA H 4.09 0.02 1 873 84 84 PRO HB2 H 2.25 0.02 2 874 84 84 PRO HB3 H 1.83 0.02 2 875 84 84 PRO HG2 H 2.02 0.02 2 876 84 84 PRO HG3 H 1.96 0.02 2 877 84 84 PRO HD2 H 3.88 0.02 2 878 84 84 PRO HD3 H 3.81 0.02 2 879 84 84 PRO CA C 64.49 0.05 1 880 84 84 PRO CB C 31.77 0.05 1 881 84 84 PRO CG C 27.02 0.05 1 882 84 84 PRO CD C 50.73 0.05 1 883 85 85 ARG HA H 4.04 0.02 1 884 85 85 ARG HB2 H 1.80 0.02 2 885 85 85 ARG HB3 H 1.59 0.02 2 886 85 85 ARG HG2 H 1.43 0.02 1 887 85 85 ARG HG3 H 1.43 0.02 1 888 85 85 ARG HD2 H 3.14 0.02 2 889 85 85 ARG HD3 H 2.99 0.02 2 890 85 85 ARG C C 178.94 0.05 1 891 85 85 ARG CA C 58.74 0.05 1 892 85 85 ARG CB C 30.14 0.05 1 893 85 85 ARG CG C 27.19 0.05 1 894 85 85 ARG CD C 42.78 0.05 1 895 86 86 VAL H H 7.35 0.02 1 896 86 86 VAL HA H 3.66 0.02 1 897 86 86 VAL HB H 1.55 0.02 1 898 86 86 VAL HG1 H 0.74 0.02 1 899 86 86 VAL HG2 H 0.75 0.02 1 900 86 86 VAL C C 177.13 0.05 1 901 86 86 VAL CA C 65.17 0.05 1 902 86 86 VAL CB C 31.67 0.05 1 903 86 86 VAL CG1 C 23.12 0.05 1 904 86 86 VAL CG2 C 23.05 0.05 1 905 86 86 VAL N N 119.10 0.05 1 906 87 87 ALA H H 8.21 0.02 1 907 87 87 ALA HA H 3.76 0.02 1 908 87 87 ALA HB H 1.24 0.02 1 909 87 87 ALA C C 178.69 0.05 1 910 87 87 ALA CA C 55.58 0.05 1 911 87 87 ALA CB C 17.28 0.05 1 912 87 87 ALA N N 123.36 0.05 1 913 88 88 GLU H H 8.01 0.02 1 914 88 88 GLU HA H 3.83 0.02 1 915 88 88 GLU HB2 H 1.92 0.02 1 916 88 88 GLU HB3 H 2.13 0.02 1 917 88 88 GLU HG2 H 2.21 0.02 2 918 88 88 GLU HG3 H 2.19 0.02 2 919 88 88 GLU C C 178.92 0.05 1 920 88 88 GLU CA C 59.08 0.05 1 921 88 88 GLU CB C 29.19 0.05 1 922 88 88 GLU CG C 35.62 0.05 1 923 88 88 GLU N N 118.12 0.05 1 924 89 89 MET H H 7.39 0.02 1 925 89 89 MET HA H 3.86 0.02 1 926 89 89 MET HB2 H 2.00 0.02 1 927 89 89 MET HB3 H 1.87 0.02 1 928 89 89 MET HG2 H 2.59 0.02 2 929 89 89 MET HG3 H 2.23 0.02 2 930 89 89 MET HE H 1.87 0.02 1 931 89 89 MET C C 178.31 0.05 1 932 89 89 MET CA C 58.77 0.05 1 933 89 89 MET CB C 33.50 0.05 1 934 89 89 MET CG C 31.52 0.05 1 935 89 89 MET CE C 16.85 0.05 1 936 89 89 MET N N 118.70 0.05 1 937 90 90 ALA H H 8.29 0.02 1 938 90 90 ALA HA H 3.80 0.02 1 939 90 90 ALA HB H 1.31 0.02 1 940 90 90 ALA C C 179.27 0.05 1 941 90 90 ALA CA C 55.30 0.05 1 942 90 90 ALA CB C 18.28 0.05 1 943 90 90 ALA N N 120.88 0.05 1 944 91 91 ARG H H 8.34 0.02 1 945 91 91 ARG HA H 4.06 0.02 1 946 91 91 ARG HB2 H 1.76 0.02 2 947 91 91 ARG HB3 H 1.72 0.02 2 948 91 91 ARG HG2 H 1.75 0.02 1 949 91 91 ARG HG3 H 1.75 0.02 1 950 91 91 ARG HD2 H 3.05 0.02 1 951 91 91 ARG HD3 H 3.05 0.02 1 952 91 91 ARG C C 181.21 0.05 1 953 91 91 ARG CA C 60.07 0.05 1 954 91 91 ARG CB C 29.12 0.05 1 955 91 91 ARG CG C 30.01 0.05 1 956 91 91 ARG CD C 43.05 0.05 1 957 91 91 ARG N N 119.07 0.05 1 958 92 92 GLU H H 8.14 0.02 1 959 92 92 GLU HA H 3.88 0.02 1 960 92 92 GLU HB2 H 1.98 0.02 1 961 92 92 GLU HB3 H 1.98 0.02 1 962 92 92 GLU HG2 H 2.21 0.02 2 963 92 92 GLU HG3 H 2.10 0.02 2 964 92 92 GLU C C 178.26 0.05 1 965 92 92 GLU CA C 59.17 0.05 1 966 92 92 GLU CB C 28.98 0.05 1 967 92 92 GLU CG C 36.16 0.05 1 968 92 92 GLU N N 122.05 0.05 1 969 93 93 LEU H H 7.24 0.02 1 970 93 93 LEU HA H 4.04 0.02 1 971 93 93 LEU HB2 H 1.69 0.02 1 972 93 93 LEU HB3 H 1.25 0.02 1 973 93 93 LEU HG H 1.43 0.02 1 974 93 93 LEU HD1 H -0.02 0.02 1 975 93 93 LEU HD2 H -0.14 0.02 1 976 93 93 LEU C C 177.83 0.05 1 977 93 93 LEU CA C 54.97 0.05 1 978 93 93 LEU CB C 42.53 0.05 1 979 93 93 LEU CG C 25.94 0.05 1 980 93 93 LEU CD1 C 24.08 0.05 1 981 93 93 LEU CD2 C 20.75 0.05 1 982 93 93 LEU N N 116.56 0.05 1 983 94 94 GLY H H 7.86 0.02 1 984 94 94 GLY HA2 H 3.62 0.02 1 985 94 94 GLY HA3 H 4.48 0.02 1 986 94 94 GLY C C 174.88 0.05 1 987 94 94 GLY CA C 44.74 0.05 1 988 94 94 GLY N N 107.18 0.05 1 989 95 95 ALA H H 7.97 0.02 1 990 95 95 ALA HA H 3.87 0.02 1 991 95 95 ALA HB H 1.17 0.02 1 992 95 95 ALA C C 177.85 0.05 1 993 95 95 ALA CA C 53.09 0.05 1 994 95 95 ALA CB C 18.44 0.05 1 995 95 95 ALA N N 124.43 0.05 1 996 96 96 GLN H H 7.61 0.02 1 997 96 96 GLN HA H 4.05 0.02 1 998 96 96 GLN HB2 H 1.49 0.02 1 999 96 96 GLN HB3 H 2.11 0.02 1 1000 96 96 GLN HG2 H 2.12 0.02 2 1001 96 96 GLN HG3 H 2.09 0.02 2 1002 96 96 GLN HE21 H 7.34 0.02 1 1003 96 96 GLN HE22 H 6.63 0.02 1 1004 96 96 GLN C C 175.64 0.05 1 1005 96 96 GLN CA C 56.78 0.05 1 1006 96 96 GLN CB C 31.32 0.05 1 1007 96 96 GLN CG C 33.72 0.05 1 1008 96 96 GLN N N 119.26 0.05 1 1009 96 96 GLN NE2 N 113.49 0.05 1 1010 97 97 ARG H H 9.53 0.02 1 1011 97 97 ARG HA H 4.28 0.02 1 1012 97 97 ARG HB2 H 1.03 0.02 1 1013 97 97 ARG HB3 H 1.42 0.02 1 1014 97 97 ARG HG2 H 1.21 0.02 1 1015 97 97 ARG HG3 H 1.21 0.02 1 1016 97 97 ARG HD2 H 2.92 0.02 1 1017 97 97 ARG HD3 H 2.92 0.02 1 1018 97 97 ARG C C 172.22 0.05 1 1019 97 97 ARG CA C 54.19 0.05 1 1020 97 97 ARG CB C 30.73 0.05 1 1021 97 97 ARG CG C 27.14 0.05 1 1022 97 97 ARG CD C 43.37 0.05 1 1023 97 97 ARG N N 127.15 0.05 1 1024 98 98 VAL H H 8.11 0.02 1 1025 98 98 VAL HA H 4.18 0.02 1 1026 98 98 VAL HB H 1.69 0.02 1 1027 98 98 VAL HG1 H 0.75 0.02 1 1028 98 98 VAL HG2 H 0.61 0.02 1 1029 98 98 VAL C C 175.82 0.05 1 1030 98 98 VAL CA C 62.12 0.05 1 1031 98 98 VAL CB C 32.38 0.05 1 1032 98 98 VAL CG1 C 22.16 0.05 1 1033 98 98 VAL CG2 C 23.82 0.05 1 1034 98 98 VAL N N 123.76 0.05 1 1035 99 99 ILE H H 9.04 0.02 1 1036 99 99 ILE HA H 3.94 0.02 1 1037 99 99 ILE HB H 1.12 0.02 1 1038 99 99 ILE HG12 H 0.72 0.02 2 1039 99 99 ILE HG13 H 0.61 0.02 2 1040 99 99 ILE HG2 H 0.48 0.02 1 1041 99 99 ILE HD1 H 0.04 0.02 1 1042 99 99 ILE C C 173.94 0.05 1 1043 99 99 ILE CA C 60.06 0.05 1 1044 99 99 ILE CB C 39.08 0.05 1 1045 99 99 ILE CG1 C 27.23 0.05 1 1046 99 99 ILE CG2 C 18.01 0.05 1 1047 99 99 ILE CD1 C 13.34 0.05 1 1048 99 99 ILE N N 131.35 0.05 1 1049 100 100 ASP H H 8.33 0.02 1 1050 100 100 ASP HA H 4.21 0.02 1 1051 100 100 ASP HB2 H 2.05 0.02 1 1052 100 100 ASP HB3 H 2.52 0.02 1 1053 100 100 ASP C C 177.30 0.05 1 1054 100 100 ASP CA C 53.07 0.05 1 1055 100 100 ASP CB C 40.31 0.05 1 1056 100 100 ASP N N 126.74 0.05 1 1057 101 101 CYS H H 8.62 0.02 1 1058 101 101 CYS HA H 4.07 0.02 1 1059 101 101 CYS HB2 H 2.77 0.02 1 1060 101 101 CYS HB3 H 2.91 0.02 1 1061 101 101 CYS C C 175.56 0.05 1 1062 101 101 CYS CA C 60.77 0.05 1 1063 101 101 CYS CB C 28.77 0.05 1 1064 101 101 CYS N N 123.88 0.05 1 1065 102 102 ARG H H 8.70 0.02 1 1066 102 102 ARG HA H 3.93 0.02 1 1067 102 102 ARG HB2 H 2.07 0.02 2 1068 102 102 ARG HB3 H 1.95 0.02 2 1069 102 102 ARG HG2 H 1.53 0.02 2 1070 102 102 ARG HG3 H 1.43 0.02 2 1071 102 102 ARG HD2 H 3.05 0.02 1 1072 102 102 ARG HD3 H 3.05 0.02 1 1073 102 102 ARG CA C 58.68 0.05 1 1074 102 102 ARG CB C 28.55 0.05 1 1075 102 102 ARG CG C 26.59 0.05 1 1076 102 102 ARG CD C 43.67 0.05 1 1077 102 102 ARG N N 124.26 0.05 1 1078 103 103 GLY HA2 H 3.88 0.02 2 1079 103 103 GLY HA3 H 3.68 0.02 2 1080 103 103 GLY C C 173.33 0.05 1 1081 103 103 GLY CA C 44.80 0.05 1 1082 104 104 ALA H H 7.36 0.02 1 1083 104 104 ALA HA H 4.31 0.02 1 1084 104 104 ALA HB H 1.16 0.02 1 1085 104 104 ALA C C 177.50 0.05 1 1086 104 104 ALA CA C 51.33 0.05 1 1087 104 104 ALA CB C 19.70 0.05 1 1088 104 104 ALA N N 122.54 0.05 1 1089 105 105 SER H H 8.52 0.02 1 1090 105 105 SER HA H 4.29 0.02 1 1091 105 105 SER HB2 H 3.99 0.02 2 1092 105 105 SER HB3 H 3.88 0.02 2 1093 105 105 SER C C 173.50 0.05 1 1094 105 105 SER CA C 57.10 0.05 1 1095 105 105 SER CB C 64.41 0.05 1 1096 105 105 SER N N 119.75 0.05 1 1097 106 106 ALA H H 9.01 0.02 1 1098 106 106 ALA HA H 3.98 0.02 1 1099 106 106 ALA HB H 1.30 0.02 1 1100 106 106 ALA CA C 56.69 0.05 1 1101 106 106 ALA CB C 15.76 0.05 1 1102 106 106 ALA N N 123.49 0.05 1 1103 107 107 PRO HA H 4.08 0.02 1 1104 107 107 PRO HB2 H 2.14 0.02 2 1105 107 107 PRO HB3 H 1.56 0.02 2 1106 107 107 PRO HG2 H 2.06 0.02 2 1107 107 107 PRO HG3 H 1.96 0.02 2 1108 107 107 PRO HD2 H 3.59 0.02 1 1109 107 107 PRO HD3 H 3.59 0.02 1 1110 107 107 PRO CA C 65.58 0.05 1 1111 107 107 PRO CB C 30.68 0.05 1 1112 107 107 PRO CG C 28.17 0.05 1 1113 107 107 PRO CD C 49.95 0.05 1 1114 108 108 ALA H H 7.36 0.02 1 1115 108 108 ALA HA H 4.01 0.02 1 1116 108 108 ALA HB H 1.33 0.02 1 1117 108 108 ALA C C 180.87 0.05 1 1118 108 108 ALA CA C 54.75 0.05 1 1119 108 108 ALA CB C 17.73 0.05 1 1120 108 108 ALA N N 121.03 0.05 1 1121 109 109 LEU H H 7.79 0.02 1 1122 109 109 LEU HA H 3.97 0.02 1 1123 109 109 LEU HB2 H 1.67 0.02 1 1124 109 109 LEU HB3 H 1.09 0.02 1 1125 109 109 LEU HG H 1.34 0.02 1 1126 109 109 LEU HD1 H 0.54 0.02 1 1127 109 109 LEU HD2 H 0.63 0.02 1 1128 109 109 LEU C C 178.23 0.05 1 1129 109 109 LEU CA C 57.58 0.05 1 1130 109 109 LEU CB C 40.84 0.05 1 1131 109 109 LEU CG C 26.84 0.05 1 1132 109 109 LEU CD1 C 25.45 0.05 1 1133 109 109 LEU CD2 C 23.05 0.05 1 1134 109 109 LEU N N 119.94 0.05 1 1135 110 110 LEU H H 7.58 0.02 1 1136 110 110 LEU HA H 3.76 0.02 1 1137 110 110 LEU HB2 H 1.28 0.02 1 1138 110 110 LEU HB3 H 1.72 0.02 1 1139 110 110 LEU HG H 1.42 0.02 1 1140 110 110 LEU HD1 H 0.71 0.02 1 1141 110 110 LEU HD2 H 0.73 0.02 1 1142 110 110 LEU C C 179.45 0.05 1 1143 110 110 LEU CA C 57.55 0.05 1 1144 110 110 LEU CB C 41.21 0.05 1 1145 110 110 LEU CG C 26.81 0.05 1 1146 110 110 LEU CD1 C 23.46 0.05 1 1147 110 110 LEU CD2 C 24.61 0.05 1 1148 110 110 LEU N N 117.63 0.05 1 1149 111 111 ALA H H 8.00 0.02 1 1150 111 111 ALA HA H 3.97 0.02 1 1151 111 111 ALA HB H 1.29 0.02 1 1152 111 111 ALA C C 179.79 0.05 1 1153 111 111 ALA CA C 54.50 0.05 1 1154 111 111 ALA CB C 17.52 0.05 1 1155 111 111 ALA N N 121.34 0.05 1 1156 112 112 ALA H H 7.49 0.02 1 1157 112 112 ALA HA H 4.01 0.02 1 1158 112 112 ALA HB H 1.38 0.02 1 1159 112 112 ALA C C 179.45 0.05 1 1160 112 112 ALA CA C 54.38 0.05 1 1161 112 112 ALA CB C 17.96 0.05 1 1162 112 112 ALA N N 120.10 0.05 1 1163 113 113 LEU H H 7.69 0.02 1 1164 113 113 LEU HA H 4.00 0.02 1 1165 113 113 LEU HB2 H 1.79 0.02 1 1166 113 113 LEU HB3 H 1.40 0.02 1 1167 113 113 LEU HG H 1.62 0.02 1 1168 113 113 LEU HD1 H 0.51 0.02 1 1169 113 113 LEU HD2 H 0.43 0.02 1 1170 113 113 LEU C C 178.01 0.05 1 1171 113 113 LEU CA C 56.80 0.05 1 1172 113 113 LEU CB C 42.36 0.05 1 1173 113 113 LEU CG C 26.44 0.05 1 1174 113 113 LEU CD1 C 25.68 0.05 1 1175 113 113 LEU CD2 C 24.77 0.05 1 1176 113 113 LEU N N 116.91 0.05 1 1177 114 114 THR H H 8.02 0.02 1 1178 114 114 THR HA H 3.99 0.02 1 1179 114 114 THR HB H 4.17 0.02 1 1180 114 114 THR HG2 H 1.05 0.02 1 1181 114 114 THR C C 175.79 0.05 1 1182 114 114 THR CA C 63.65 0.05 1 1183 114 114 THR CB C 69.13 0.05 1 1184 114 114 THR CG2 C 21.23 0.05 1 1185 114 114 THR N N 111.45 0.05 1 1186 115 115 SER H H 7.90 0.02 1 1187 115 115 SER HA H 4.15 0.02 1 1188 115 115 SER HB2 H 3.79 0.02 1 1189 115 115 SER HB3 H 3.79 0.02 1 1190 115 115 SER C C 175.41 0.05 1 1191 115 115 SER CA C 59.97 0.05 1 1192 115 115 SER CB C 63.11 0.05 1 1193 115 115 SER N N 116.77 0.05 1 1194 116 116 ALA H H 7.81 0.02 1 1195 116 116 ALA HA H 4.06 0.02 1 1196 116 116 ALA HB H 1.30 0.02 1 1197 116 116 ALA C C 177.98 0.05 1 1198 116 116 ALA CA C 53.38 0.05 1 1199 116 116 ALA CB C 18.50 0.05 1 1200 116 116 ALA N N 124.52 0.05 1 1201 117 117 ALA H H 7.85 0.02 1 1202 117 117 ALA HA H 4.05 0.02 1 1203 117 117 ALA HB H 1.24 0.02 1 1204 117 117 ALA C C 178.18 0.05 1 1205 117 117 ALA CA C 53.11 0.05 1 1206 117 117 ALA CB C 18.58 0.05 1 1207 117 117 ALA N N 121.04 0.05 1 1208 118 118 LEU H H 7.75 0.02 1 1209 118 118 LEU HA H 4.06 0.02 1 1210 118 118 LEU HB2 H 1.51 0.02 1 1211 118 118 LEU HB3 H 1.36 0.02 1 1212 118 118 LEU HG H 1.52 0.02 1 1213 118 118 LEU HD1 H 0.71 0.02 1 1214 118 118 LEU HD2 H 0.65 0.02 1 1215 118 118 LEU C C 177.61 0.05 1 1216 118 118 LEU CA C 55.43 0.05 1 1217 118 118 LEU CB C 42.06 0.05 1 1218 118 118 LEU CG C 26.66 0.05 1 1219 118 118 LEU CD1 C 24.98 0.05 1 1220 118 118 LEU CD2 C 22.75 0.05 1 1221 118 118 LEU N N 119.33 0.05 1 1222 119 119 GLU H H 7.88 0.02 1 1223 119 119 GLU HA H 3.98 0.02 1 1224 119 119 GLU HB2 H 1.74 0.02 1 1225 119 119 GLU HB3 H 1.74 0.02 1 1226 119 119 GLU HG2 H 2.08 0.02 1 1227 119 119 GLU HG3 H 2.08 0.02 1 1228 119 119 GLU C C 176.31 0.05 1 1229 119 119 GLU CA C 56.73 0.05 1 1230 119 119 GLU CB C 29.87 0.05 1 1231 119 119 GLU CG C 35.87 0.05 1 1232 119 119 GLU N N 119.77 0.05 1 1233 120 120 HIS H H 7.93 0.02 1 1234 120 120 HIS HA H 4.34 0.02 1 1235 120 120 HIS HB2 H 2.80 0.02 1 1236 120 120 HIS HB3 H 2.80 0.02 1 1237 120 120 HIS CA C 56.74 0.05 1 1238 120 120 HIS CB C 30.81 0.05 1 1239 120 120 HIS N N 119.48 0.05 1 stop_ save_