data_4036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential 1H, 13C, and 15N, NMR Assignments and Solution Conformation of Apokedarcidin ; _BMRB_accession_number 4036 _BMRB_flat_file_name bmr4036.str _Entry_type original _Submission_date 1997-06-25 _Accession_date 1997-06-25 _Entry_origination BMRB _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 Constantine Keith L. . 2 Colson Kimberly L. . 3 Wittekind Michael . . 4 Friedrichs Mark S. . 5 Zein Nada . . 6 Tuttle Jeffrey . . 7 Langley David R. . 8 Leet John E. . 9 Schroeder Daniel R. . 10 Lam Kin S. . 11 Farmer Bennet T. II 12 Metzler William J. . 13 Bruccoleri Robert E. . 14 Mueller Luciano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 320 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-07-05 version_update BMRB 'converted to NMR-STAR 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Constantine, K.L., Colson, K.L., Wittekind, M., Friedrichs, M.S., Zein, N., Tuttle, J., Langley, D.R., Leet, J.E., Schroeder, D.R., Lam, K.S., Farmer, B.T., II, Metzler, W.J., Bruccoleri, R.E., and Mueller, L., "Sequential 1H, 13C, and 15N, NMR Assignments and Solution Conformation of Apokedarcidin," Biochemistry 33, 11438-11452 (1994). ; _Citation_title ; Sequential 1H, 13C, and 15N, NMR Assignments and Solution Conformation of Apokedarcidin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 95001848 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Constantine Keith L. . 2 Colson Kimberly L. . 3 Wittekind Michael . . 4 Friedrichs Mark S. . 5 Zein Nada . . 6 Tuttle Jeffrey . . 7 Langley David R. . 8 Leet John E. . 9 Schroeder Daniel R. . 10 Lam Kin S. . 11 Farmer Bennet T. II 12 Metzler William J. . 13 Bruccoleri Robert E. . 14 Mueller Luciano . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 33 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11438 _Page_last 11452 _Year 1994 _Details . loop_ _Keyword NMR Apokedarcidin stop_ save_ ################################## # Molecular system description # ################################## save_system_Apokedarcidin _Saveframe_category molecular_system _Mol_system_name Apokedarcidin _Abbreviation_common Apokedarcidin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Apokedarcidin $Apokedarcidin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Apokedarcidin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Apokedarcidin _Abbreviation_common Apokedarcidin _Molecular_mass 12400 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; ASAAVSVSPATGLADGATVT VSASGFATSTSATALQCAIL ADGRGACNVAEFHDFSLSGG EGTTSVVVRRSFTGYVMPDG PEVGAVDCDTAPGGCEIVVG GNTGEYGNAAISFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 SER 3 3 ALA 4 4 ALA 5 5 VAL 6 6 SER 7 7 VAL 8 8 SER 9 9 PRO 10 10 ALA 11 11 THR 12 12 GLY 13 13 LEU 14 14 ALA 15 15 ASP 16 16 GLY 17 17 ALA 18 18 THR 19 19 VAL 20 20 THR 21 21 VAL 22 22 SER 23 23 ALA 24 24 SER 25 25 GLY 26 26 PHE 27 27 ALA 28 28 THR 29 29 SER 30 30 THR 31 31 SER 32 32 ALA 33 33 THR 34 34 ALA 35 35 LEU 36 36 GLN 37 37 CYS 38 38 ALA 39 39 ILE 40 40 LEU 41 41 ALA 42 42 ASP 43 43 GLY 44 44 ARG 45 45 GLY 46 46 ALA 47 47 CYS 48 48 ASN 49 49 VAL 50 50 ALA 51 51 GLU 52 52 PHE 53 53 HIS 54 54 ASP 55 55 PHE 56 56 SER 57 57 LEU 58 58 SER 59 59 GLY 60 60 GLY 61 61 GLU 62 62 GLY 63 63 THR 64 64 THR 65 65 SER 66 66 VAL 67 67 VAL 68 68 VAL 69 69 ARG 70 70 ARG 71 71 SER 72 72 PHE 73 73 THR 74 74 GLY 75 75 TYR 76 76 VAL 77 77 MET 78 78 PRO 79 79 ASP 80 80 GLY 81 81 PRO 82 82 GLU 83 83 VAL 84 84 GLY 85 85 ALA 86 86 VAL 87 87 ASP 88 88 CYS 89 89 ASP 90 90 THR 91 91 ALA 92 92 PRO 93 93 GLY 94 94 GLY 95 95 CYS 96 96 GLU 97 97 ILE 98 98 VAL 99 99 VAL 100 100 GLY 101 101 GLY 102 102 ASN 103 103 THR 104 104 GLY 105 105 GLU 106 106 TYR 107 107 GLY 108 108 ASN 109 109 ALA 110 110 ALA 111 111 ILE 112 112 SER 113 113 PHE 114 114 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 1AKP "Sequential 1h,13c And 15n Nmr Assignments And Solution Conformation Of Apokedarcidin" 100.00 114 100.00 100.00 2.84e-71 GB AAB23716 "kedarcidin=chromoprotein antitumor antibiotic [actinomycete, L585-6, ATCC 53650, Peptide, 114 aa] [uncultured actinomycete]" 100.00 114 99.12 100.00 5.41e-71 GB ADG01894 "kedarcidin apoprotein [Streptoalloteichus sp. ATCC 53650]" 100.00 145 99.12 100.00 1.16e-71 GB AFV52188 "kedarcidin apoprotein [Streptoalloteichus sp. ATCC 53650]" 100.00 145 99.12 100.00 1.16e-71 PIR A55872 "kedarcidin [validated] - Streptoalloteichus sp. (ATCC 53650) [Streptoalloteichus sp.]" 100.00 114 99.12 100.00 5.41e-71 SP P41249 "RecName: Full=Apokedarcidin" 100.00 114 100.00 100.00 2.84e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _ATCC_number _Details $Apokedarcidin actinomycete 44103 Bacteria . Streptoalloteichus 'Streptoalloteichus sp.' L585-6 53650 'The protein used in the experiments was prepared from the natural source.' 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 $Apokedarcidin 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Apokedarcidin 2.6 mM . H2O 90 % . D2O 10 % . 'deuterated sodium acetate' 36 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 . n/a temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 H2O H 1 . ppm 4.84 internal direct . . . TSP H 1 'methyl protons' ppm 0.00 external . . . . TSP C 13 'methyl carbon' ppm 0.00 . indirect . . . NH3 N 15 nitrogen ppm 0.00 . indirect . . . 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_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Apokedarcidin _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 ALA HA H 4.05 . 1 2 . 1 ALA HB H 1.48 . 1 3 . 1 ALA CA C 52.1 . 1 4 . 1 ALA CB C 18.8 . 1 5 . 2 SER H H 8.31 . 1 6 . 2 SER HA H 4.55 . 1 7 . 2 SER HB2 H 3.92 . 2 8 . 2 SER HB3 H 3.81 . 2 9 . 2 SER CA C 57.0 . 1 10 . 2 SER CB C 64.2 . 1 11 . 2 SER N N 115.1 . 1 12 . 3 ALA H H 7.73 . 1 13 . 3 ALA HA H 4.08 . 1 14 . 3 ALA HB H 0.16 . 1 15 . 3 ALA CA C 50.8 . 1 16 . 3 ALA CB C 17.3 . 1 17 . 3 ALA N N 126.0 . 1 18 . 4 ALA H H 8.89 . 1 19 . 4 ALA HA H 4.66 . 1 20 . 4 ALA HB H 1.29 . 1 21 . 4 ALA CA C 51.0 . 1 22 . 4 ALA CB C 20.7 . 1 23 . 4 ALA N N 125.0 . 1 24 . 5 VAL H H 8.63 . 1 25 . 5 VAL HA H 4.86 . 1 26 . 5 VAL HB H 1.62 . 1 27 . 5 VAL HG1 H 0.69 . 1 28 . 5 VAL HG2 H 0.81 . 1 29 . 5 VAL CA C 60.1 . 1 30 . 5 VAL CB C 35.0 . 1 31 . 5 VAL CG1 C 21.7 . 1 32 . 5 VAL CG2 C 21.7 . 1 33 . 5 VAL N N 121.5 . 1 34 . 6 SER H H 8.95 . 1 35 . 6 SER HA H 4.82 . 1 36 . 6 SER HB2 H 3.73 . 2 37 . 6 SER HB3 H 3.74 . 2 38 . 6 SER CA C 56.0 . 1 39 . 6 SER CB C 64.6 . 1 40 . 6 SER N N 120.8 . 1 41 . 7 VAL H H 8.72 . 1 42 . 7 VAL HA H 4.95 . 1 43 . 7 VAL HB H 1.70 . 1 44 . 7 VAL HG1 H 0.73 . 1 45 . 7 VAL HG2 H 0.73 . 1 46 . 7 VAL CA C 59.1 . 1 47 . 7 VAL CB C 33.9 . 1 48 . 7 VAL CG1 C 21.4 . 1 49 . 7 VAL CG2 C 21.4 . 1 50 . 7 VAL N N 123.4 . 1 51 . 8 SER H H 8.53 . 1 52 . 8 SER HA H 4.83 . 1 53 . 8 SER HB2 H 3.67 . 2 54 . 8 SER HB3 H 3.61 . 2 55 . 8 SER CA C 53.5 . 1 56 . 8 SER CB C 65.0 . 1 57 . 8 SER N N 117.6 . 1 58 . 9 PRO HA H 4.91 . 1 59 . 9 PRO HB3 H 2.57 . 1 60 . 9 PRO HB2 H 2.11 . 1 61 . 9 PRO HG2 H 1.96 . 2 62 . 9 PRO HG3 H 1.89 . 2 63 . 9 PRO HD2 H 3.66 . 2 64 . 9 PRO HD3 H 3.72 . 2 65 . 9 PRO CA C 63.3 . 1 66 . 9 PRO CB C 33.3 . 1 67 . 9 PRO CG C 24.5 . 1 68 . 9 PRO CD C 51.7 . 1 69 . 10 ALA H H 8.32 . 1 70 . 10 ALA HA H 4.61 . 1 71 . 10 ALA HB H 1.59 . 1 72 . 10 ALA CA C 51.4 . 1 73 . 10 ALA CB C 21.1 . 1 74 . 10 ALA N N 115.0 . 1 75 . 11 THR H H 7.37 . 1 76 . 11 THR HA H 5.08 . 1 77 . 11 THR HB H 4.15 . 1 78 . 11 THR HG2 H 1.13 . 1 79 . 11 THR CA C 58.6 . 1 80 . 11 THR CB C 70.9 . 1 81 . 11 THR CG2 C 20.7 . 1 82 . 11 THR N N 106.0 . 1 83 . 12 GLY H H 8.59 . 1 84 . 12 GLY HA2 H 3.65 . 2 85 . 12 GLY HA3 H 3.83 . 2 86 . 12 GLY CA C 45.4 . 1 87 . 12 GLY N N 109.4 . 1 88 . 13 LEU H H 7.78 . 1 89 . 13 LEU HA H 3.92 . 1 90 . 13 LEU HB2 H 0.69 . 1 91 . 13 LEU HB3 H 0.69 . 1 92 . 13 LEU HG H 0.23 . 1 93 . 13 LEU HD1 H 1.05 . 2 94 . 13 LEU HD2 H 0.46 . 2 95 . 13 LEU CA C 54.7 . 1 96 . 13 LEU CB C 42.1 . 1 97 . 13 LEU CG C 25.5 . 1 98 . 13 LEU CD1 C 21.0 . 2 99 . 13 LEU CD2 C 21.9 . 2 100 . 13 LEU N N 116.4 . 1 101 . 14 ALA H H 7.43 . 1 102 . 14 ALA HA H 4.84 . 1 103 . 14 ALA HB H 1.45 . 1 104 . 14 ALA CA C 49.0 . 1 105 . 14 ALA CB C 20.5 . 1 106 . 14 ALA N N 121.2 . 1 107 . 15 ASP H H 8.88 . 1 108 . 15 ASP HA H 4.41 . 1 109 . 15 ASP HB2 H 2.72 . 1 110 . 15 ASP HB3 H 2.57 . 1 111 . 15 ASP CA C 56.3 . 1 112 . 15 ASP CB C 41.3 . 1 113 . 15 ASP N N 118.4 . 1 114 . 16 GLY H H 8.97 . 1 115 . 16 GLY HA2 H 4.23 . 2 116 . 16 GLY HA3 H 3.62 . 2 117 . 16 GLY CA C 45.0 . 1 118 . 16 GLY N N 115.6 . 1 119 . 17 ALA H H 7.80 . 1 120 . 17 ALA HA H 4.32 . 1 121 . 17 ALA HB H 1.47 . 1 122 . 17 ALA CA C 51.8 . 1 123 . 17 ALA CB C 19.1 . 1 124 . 17 ALA N N 122.8 . 1 125 . 18 THR H H 8.35 . 1 126 . 18 THR HA H 4.82 . 1 127 . 18 THR HB H 3.94 . 1 128 . 18 THR HG2 H 1.05 . 1 129 . 18 THR CA C 62.3 . 1 130 . 18 THR CB C 68.8 . 1 131 . 18 THR CG2 C 21.3 . 1 132 . 18 THR N N 115.4 . 1 133 . 19 VAL H H 9.16 . 1 134 . 19 VAL HA H 4.81 . 1 135 . 19 VAL HB H 1.96 . 1 136 . 19 VAL HG1 H 0.77 . 1 137 . 19 VAL HG2 H 0.63 . 1 138 . 19 VAL CA C 58.6 . 1 139 . 19 VAL CB C 33.4 . 1 140 . 19 VAL CG1 C 19.5 . 1 141 . 19 VAL CG2 C 22.3 . 1 142 . 19 VAL N N 121.8 . 1 143 . 20 THR H H 8.74 . 1 144 . 20 THR HA H 4.53 . 1 145 . 20 THR HB H 4.07 . 1 146 . 20 THR HG2 H 1.06 . 1 147 . 20 THR CA C 62.3 . 1 148 . 20 THR CB C 68.8 . 1 149 . 20 THR CG2 C 20.9 . 1 150 . 20 THR N N 118.5 . 1 151 . 21 VAL H H 9.13 . 1 152 . 21 VAL HA H 4.43 . 1 153 . 21 VAL HB H 1.56 . 1 154 . 21 VAL HG1 H 0.55 . 1 155 . 21 VAL HG2 H 0.68 . 1 156 . 21 VAL CA C 60.5 . 1 157 . 21 VAL CB C 32.8 . 1 158 . 21 VAL CG1 C 20.2 . 1 159 . 21 VAL CG2 C 21.8 . 1 160 . 21 VAL N N 129.6 . 1 161 . 22 SER H H 9.13 . 1 162 . 22 SER HA H 5.12 . 1 163 . 22 SER HB2 H 3.68 . 2 164 . 22 SER HB3 H 3.86 . 2 165 . 22 SER CA C 56.5 . 1 166 . 22 SER CB C 63.5 . 1 167 . 22 SER N N 122.0 . 1 168 . 23 ALA H H 9.18 . 1 169 . 23 ALA HA H 5.62 . 1 170 . 23 ALA HB H 1.32 . 1 171 . 23 ALA CA C 49.2 . 1 172 . 23 ALA CB C 21.9 . 1 173 . 23 ALA N N 128.8 . 1 174 . 24 SER H H 9.40 . 1 175 . 24 SER HA H 5.38 . 1 176 . 24 SER HB2 H 3.97 . 2 177 . 24 SER HB3 H 4.15 . 2 178 . 24 SER CA C 57.3 . 1 179 . 24 SER CB C 65.0 . 1 180 . 24 SER N N 115.8 . 1 181 . 25 GLY H H 8.65 . 1 182 . 25 GLY HA2 H 3.71 . 2 183 . 25 GLY HA3 H 4.18 . 2 184 . 25 GLY CA C 45.4 . 1 185 . 25 GLY N N 107.6 . 1 186 . 26 PHE H H 8.47 . 1 187 . 26 PHE HA H 4.10 . 1 188 . 26 PHE HB2 H 2.83 . 2 189 . 26 PHE HB3 H 2.77 . 2 190 . 26 PHE HD1 H 7.12 . 1 191 . 26 PHE HD2 H 7.12 . 1 192 . 26 PHE HE1 H 6.97 . 1 193 . 26 PHE HE2 H 6.97 . 1 194 . 26 PHE HZ H 6.75 . 1 195 . 26 PHE CA C 58.4 . 1 196 . 26 PHE CB C 37.6 . 1 197 . 26 PHE CD1 C 131.9 . 1 198 . 26 PHE CD2 C 131.9 . 1 199 . 26 PHE CE1 C 130.3 . 1 200 . 26 PHE CE2 C 130.3 . 1 201 . 26 PHE CZ C 128.4 . 1 202 . 26 PHE N N 120.8 . 1 203 . 27 ALA H H 8.79 . 1 204 . 27 ALA HA H 4.09 . 1 205 . 27 ALA HB H 1.50 . 1 206 . 27 ALA CA C 54.4 . 1 207 . 27 ALA CB C 19.5 . 1 208 . 27 ALA N N 126.4 . 1 209 . 28 THR H H 9.32 . 1 210 . 28 THR HA H 4.55 . 1 211 . 28 THR HB H 4.37 . 1 212 . 28 THR HG2 H 1.20 . 1 213 . 28 THR CA C 60.8 . 1 214 . 28 THR CB C 70.4 . 1 215 . 28 THR CG2 C 21.5 . 1 216 . 28 THR N N 107.6 . 1 217 . 29 SER H H 8.71 . 1 218 . 29 SER HA H 4.72 . 1 219 . 29 SER HB2 H 4.07 . 2 220 . 29 SER HB3 H 3.73 . 2 221 . 29 SER CA C 60.9 . 1 222 . 29 SER CB C 64.0 . 1 223 . 29 SER N N 122.0 . 1 224 . 30 THR H H 9.31 . 1 225 . 30 THR HA H 4.43 . 1 226 . 30 THR HB H 3.24 . 1 227 . 30 THR HG2 H 0.16 . 1 228 . 30 THR CA C 60.7 . 1 229 . 30 THR CB C 69.5 . 1 230 . 30 THR CG2 C 17.1 . 1 231 . 30 THR N N 111.7 . 1 232 . 31 SER H H 8.12 . 1 233 . 31 SER HA H 4.55 . 1 234 . 31 SER HB2 H 3.73 . 2 235 . 31 SER HB3 H 3.90 . 2 236 . 31 SER CA C 56.6 . 1 237 . 31 SER CB C 64.6 . 1 238 . 31 SER N N 118.0 . 1 239 . 32 ALA H H 8.60 . 1 240 . 32 ALA HA H 4.97 . 1 241 . 32 ALA HB H 0.09 . 1 242 . 32 ALA CA C 49.7 . 1 243 . 32 ALA CB C 21.6 . 1 244 . 32 ALA N N 122.0 . 1 245 . 33 THR H H 8.27 . 1 246 . 33 THR HA H 5.18 . 1 247 . 33 THR HB H 3.87 . 1 248 . 33 THR HG2 H 1.21 . 1 249 . 33 THR CA C 60.5 . 1 250 . 33 THR CB C 71.2 . 1 251 . 33 THR CG2 C 21.3 . 1 252 . 33 THR N N 112.9 . 1 253 . 34 ALA H H 9.20 . 1 254 . 34 ALA HA H 5.63 . 1 255 . 34 ALA HB H 1.22 . 1 256 . 34 ALA CA C 49.5 . 1 257 . 34 ALA CB C 20.9 . 1 258 . 34 ALA N N 126.7 . 1 259 . 35 LEU H H 8.93 . 1 260 . 35 LEU HA H 4.89 . 1 261 . 35 LEU HB2 H 1.48 . 2 262 . 35 LEU HB3 H 1.66 . 2 263 . 35 LEU HG H 1.47 . 1 264 . 35 LEU HD1 H 0.81 . 2 265 . 35 LEU HD2 H 0.72 . 2 266 . 35 LEU CA C 53.0 . 1 267 . 35 LEU CB C 46.8 . 1 268 . 35 LEU CG C 26.9 . 1 269 . 35 LEU CD1 C 24.7 . 2 270 . 35 LEU CD2 C 25.3 . 2 271 . 35 LEU N N 121.0 . 1 272 . 36 GLN H H 9.42 . 1 273 . 36 GLN HA H 5.12 . 1 274 . 36 GLN HB2 H 1.77 . 2 275 . 36 GLN HB3 H 1.69 . 2 276 . 36 GLN HG2 H 2.38 . 2 277 . 36 GLN HG3 H 2.17 . 2 278 . 36 GLN HE21 H 7.19 . 2 279 . 36 GLN HE22 H 6.53 . 2 280 . 36 GLN CA C 53.6 . 1 281 . 36 GLN CB C 28.4 . 1 282 . 36 GLN CG C 33.1 . 1 283 . 36 GLN N N 122.1 . 1 284 . 36 GLN NE2 N 108.2 . 1 285 . 37 CYS H H 9.44 . 1 286 . 37 CYS HA H 5.52 . 1 287 . 37 CYS HB2 H 2.62 . 1 288 . 37 CYS HB3 H 2.82 . 1 289 . 37 CYS CA C 55.5 . 1 290 . 37 CYS CB C 50.5 . 1 291 . 37 CYS N N 123.1 . 1 292 . 38 ALA H H 9.57 . 1 293 . 38 ALA HA H 5.13 . 1 294 . 38 ALA HB H 1.30 . 1 295 . 38 ALA CA C 50.2 . 1 296 . 38 ALA CB C 20.7 . 1 297 . 38 ALA N N 125.8 . 1 298 . 39 ILE H H 8.78 . 1 299 . 39 ILE HA H 4.49 . 1 300 . 39 ILE HB H 1.74 . 1 301 . 39 ILE HG12 H 1.27 . 2 302 . 39 ILE HG13 H 1.26 . 2 303 . 39 ILE HG2 H 0.89 . 1 304 . 39 ILE HD1 H 0.52 . 1 305 . 39 ILE CA C 58.9 . 1 306 . 39 ILE CB C 35.2 . 1 307 . 39 ILE CG1 C 26.2 . 2 308 . 39 ILE CG2 C 16.3 . 2 309 . 39 ILE CD1 C 9.3 . 1 310 . 39 ILE N N 122.7 . 1 311 . 40 LEU H H 8.70 . 1 312 . 40 LEU HA H 4.41 . 1 313 . 40 LEU HB3 H 1.74 . 1 314 . 40 LEU HB2 H 2.12 . 1 315 . 40 LEU HG H 1.85 . 1 316 . 40 LEU HD1 H 0.87 . 1 317 . 40 LEU HD2 H 0.77 . 1 318 . 40 LEU CA C 53.5 . 1 319 . 40 LEU CB C 41.0 . 1 320 . 40 LEU CG C 24.6 . 1 321 . 40 LEU CD1 C 24.7 . 1 322 . 40 LEU CD2 C 20.6 . 1 323 . 40 LEU N N 124.9 . 1 324 . 41 ALA H H 8.97 . 1 325 . 41 ALA HA H 4.00 . 1 326 . 41 ALA HB H 1.51 . 1 327 . 41 ALA CA C 54.7 . 1 328 . 41 ALA CB C 17.7 . 1 329 . 41 ALA N N 122.3 . 1 330 . 42 ASP H H 7.73 . 1 331 . 42 ASP HA H 4.53 . 1 332 . 42 ASP HB2 H 2.58 . 1 333 . 42 ASP HB3 H 3.09 . 1 334 . 42 ASP CA C 52.5 . 1 335 . 42 ASP CB C 39.5 . 1 336 . 42 ASP N N 112.6 . 1 337 . 43 GLY H H 8.10 . 1 338 . 43 GLY HA2 H 4.27 . 2 339 . 43 GLY HA3 H 3.47 . 2 340 . 43 GLY CA C 44.6 . 1 341 . 43 GLY N N 107.5 . 1 342 . 44 ARG H H 7.86 . 1 343 . 44 ARG HA H 4.26 . 1 344 . 44 ARG HB3 H 1.63 . 1 345 . 44 ARG HB2 H 2.07 . 1 346 . 44 ARG HG2 H 1.63 . 2 347 . 44 ARG HG3 H 1.61 . 2 348 . 44 ARG HD2 H 3.24 . 2 349 . 44 ARG HD3 H 3.04 . 2 350 . 44 ARG HE H 8.03 . 1 351 . 44 ARG CA C 56.5 . 1 352 . 44 ARG CB C 31.1 . 1 353 . 44 ARG CG C 26.7 . 1 354 . 44 ARG CD C 43.5 . 1 355 . 44 ARG N N 120.0 . 1 356 . 44 ARG NE N 85.4 . 1 357 . 45 GLY H H 8.64 . 1 358 . 45 GLY HA2 H 4.80 . 2 359 . 45 GLY HA3 H 3.39 . 2 360 . 45 GLY CA C 44.5 . 1 361 . 45 GLY N N 106.7 . 1 362 . 46 ALA H H 9.46 . 1 363 . 46 ALA HA H 4.82 . 1 364 . 46 ALA HB H 1.25 . 1 365 . 46 ALA CA C 49.5 . 1 366 . 46 ALA CB C 19.9 . 1 367 . 46 ALA N N 128.0 . 1 368 . 47 CYS H H 9.32 . 1 369 . 47 CYS HA H 5.74 . 1 370 . 47 CYS HB2 H 2.98 . 1 371 . 47 CYS HB3 H 3.08 . 1 372 . 47 CYS CA C 56.3 . 1 373 . 47 CYS CB C 47.7 . 1 374 . 47 CYS N N 121.4 . 1 375 . 48 ASN H H 8.71 . 1 376 . 48 ASN HA H 5.13 . 1 377 . 48 ASN HB2 H 2.98 . 1 378 . 48 ASN HB3 H 1.20 . 1 379 . 48 ASN HD21 H 7.61 . 2 380 . 48 ASN HD22 H 7.02 . 2 381 . 48 ASN CA C 50.7 . 1 382 . 48 ASN CB C 34.6 . 1 383 . 48 ASN N N 119.3 . 1 384 . 48 ASN ND2 N 110.0 . 1 385 . 49 VAL H H 8.03 . 1 386 . 49 VAL HA H 3.74 . 1 387 . 49 VAL HB H 2.19 . 1 388 . 49 VAL HG1 H 0.89 . 1 389 . 49 VAL HG2 H 0.73 . 1 390 . 49 VAL CA C 63.0 . 1 391 . 49 VAL CB C 30.7 . 1 392 . 49 VAL CG1 C 18.7 . 1 393 . 49 VAL CG2 C 21.2 . 1 394 . 49 VAL N N 119.4 . 1 395 . 50 ALA H H 7.99 . 1 396 . 50 ALA HA H 4.25 . 1 397 . 50 ALA HB H 1.53 . 1 398 . 50 ALA CA C 53.2 . 1 399 . 50 ALA CB C 18.7 . 1 400 . 50 ALA N N 121.5 . 1 401 . 51 GLU H H 7.38 . 1 402 . 51 GLU HA H 4.62 . 1 403 . 51 GLU HB3 H 2.22 . 1 404 . 51 GLU HB2 H 1.78 . 1 405 . 51 GLU HG2 H 2.15 . 2 406 . 51 GLU HG3 H 1.78 . 2 407 . 51 GLU CA C 53.6 . 1 408 . 51 GLU CB C 30.0 . 1 409 . 51 GLU CG C 36.3 . 1 410 . 51 GLU N N 115.5 . 1 411 . 52 PHE H H 7.43 . 1 412 . 52 PHE HA H 4.77 . 1 413 . 52 PHE HB2 H 3.05 . 1 414 . 52 PHE HB3 H 3.05 . 1 415 . 52 PHE HD1 H 7.30 . 1 416 . 52 PHE HD2 H 7.30 . 1 417 . 52 PHE HE1 H 7.38 . 1 418 . 52 PHE HE2 H 7.38 . 1 419 . 52 PHE CA C 56.7 . 1 420 . 52 PHE CB C 39.3 . 1 421 . 52 PHE CD1 C 131.7 . 1 422 . 52 PHE CD2 C 131.7 . 1 423 . 52 PHE CE1 C 131.3 . 1 424 . 52 PHE CE2 C 131.3 . 1 425 . 52 PHE N N 119.1 . 1 426 . 53 HIS H H 8.12 . 1 427 . 53 HIS HA H 4.95 . 1 428 . 53 HIS HB2 H 3.38 . 2 429 . 53 HIS HB3 H 3.24 . 2 430 . 53 HIS HD2 H 7.38 . 1 431 . 53 HIS HE1 H 8.79 . 1 432 . 53 HIS CA C 54.5 . 1 433 . 53 HIS CB C 30.2 . 1 434 . 53 HIS CD2 C 120.4 . 1 435 . 53 HIS CE1 C 136.5 . 1 436 . 53 HIS N N 118.1 . 1 437 . 54 ASP H H 8.98 . 1 438 . 54 ASP HA H 5.71 . 1 439 . 54 ASP HB2 H 2.69 . 2 440 . 54 ASP HB3 H 2.66 . 2 441 . 54 ASP CA C 53.1 . 1 442 . 54 ASP CB C 42.0 . 1 443 . 54 ASP N N 125.5 . 1 444 . 55 PHE H H 9.28 . 1 445 . 55 PHE HA H 5.05 . 1 446 . 55 PHE HB3 H 3.24 . 1 447 . 55 PHE HB2 H 3.12 . 1 448 . 55 PHE HD1 H 7.11 . 1 449 . 55 PHE HD2 H 7.11 . 1 450 . 55 PHE HE1 H 6.64 . 1 451 . 55 PHE HE2 H 6.64 . 1 452 . 55 PHE HZ H 6.51 . 1 453 . 55 PHE CA C 55.6 . 1 454 . 55 PHE CB C 39.5 . 1 455 . 55 PHE CD1 C 133.2 . 1 456 . 55 PHE CD2 C 133.2 . 1 457 . 55 PHE CE1 C 129.0 . 1 458 . 55 PHE CE2 C 129.0 . 1 459 . 55 PHE CZ C 127.1 . 1 460 . 55 PHE N N 117.8 . 1 461 . 56 SER H H 8.66 . 1 462 . 56 SER HA H 4.43 . 1 463 . 56 SER HB2 H 3.93 . 2 464 . 56 SER HB3 H 3.95 . 2 465 . 56 SER CA C 57.9 . 1 466 . 56 SER CB C 63.9 . 1 467 . 56 SER N N 114.9 . 1 468 . 57 LEU H H 7.39 . 1 469 . 57 LEU HA H 4.83 . 1 470 . 57 LEU HB3 H 0.77 . 1 471 . 57 LEU HB2 H 1.17 . 1 472 . 57 LEU HG H -0.18 . 1 473 . 57 LEU HD1 H 0.63 . 1 474 . 57 LEU HD2 H 0.08 . 1 475 . 57 LEU CA C 52.3 . 1 476 . 57 LEU CB C 44.4 . 1 477 . 57 LEU CG C 25.9 . 1 478 . 57 LEU CD1 C 25.8 . 1 479 . 57 LEU CD2 C 22.5 . 1 480 . 57 LEU N N 119.8 . 1 481 . 58 SER H H 8.91 . 1 482 . 58 SER HA H 4.73 . 1 483 . 58 SER HB2 H 3.84 . 2 484 . 58 SER HB3 H 3.76 . 2 485 . 58 SER CA C 56.7 . 1 486 . 58 SER CB C 63.5 . 1 487 . 58 SER N N 115.0 . 1 488 . 59 GLY H H 9.45 . 1 489 . 59 GLY HA2 H 3.97 . 2 490 . 59 GLY HA3 H 3.93 . 2 491 . 59 GLY CA C 46.6 . 1 492 . 59 GLY N N 119.5 . 1 493 . 60 GLY H H 8.85 . 1 494 . 60 GLY HA2 H 3.71 . 2 495 . 60 GLY HA3 H 4.23 . 2 496 . 60 GLY CA C 45.4 . 1 497 . 60 GLY N N 105.0 . 1 498 . 61 GLU H H 7.44 . 1 499 . 61 GLU HA H 5.60 . 1 500 . 61 GLU HB2 H 2.20 . 1 501 . 61 GLU HB3 H 2.20 . 1 502 . 61 GLU HG2 H 2.40 . 2 503 . 61 GLU HG3 H 2.37 . 2 504 . 61 GLU CA C 52.8 . 1 505 . 61 GLU CB C 33.4 . 1 506 . 61 GLU CG C 35.2 . 1 507 . 61 GLU N N 114.6 . 1 508 . 62 GLY H H 8.67 . 1 509 . 62 GLY HA2 H 3.67 . 2 510 . 62 GLY HA3 H 4.22 . 2 511 . 62 GLY CA C 45.6 . 1 512 . 62 GLY N N 108.0 . 1 513 . 63 THR H H 8.60 . 1 514 . 63 THR HA H 5.39 . 1 515 . 63 THR HB H 3.93 . 1 516 . 63 THR HG2 H 1.10 . 1 517 . 63 THR CA C 58.9 . 1 518 . 63 THR CB C 71.8 . 1 519 . 63 THR CG2 C 20.1 . 1 520 . 63 THR N N 113.4 . 1 521 . 64 THR H H 8.41 . 1 522 . 64 THR HA H 4.42 . 1 523 . 64 THR HB H 3.25 . 1 524 . 64 THR HG2 H 0.19 . 1 525 . 64 THR CA C 59.4 . 1 526 . 64 THR CB C 68.6 . 1 527 . 64 THR CG2 C 21.5 . 1 528 . 64 THR N N 116.4 . 1 529 . 65 SER H H 8.12 . 1 530 . 65 SER HA H 5.44 . 1 531 . 65 SER HB2 H 3.61 . 2 532 . 65 SER HB3 H 3.57 . 2 533 . 65 SER CA C 56.0 . 1 534 . 65 SER CB C 64.6 . 1 535 . 65 SER N N 117.6 . 1 536 . 66 VAL H H 8.68 . 1 537 . 66 VAL HA H 3.95 . 1 538 . 66 VAL HB H 1.57 . 1 539 . 66 VAL HG1 H 0.61 . 2 540 . 66 VAL HG2 H 0.48 . 2 541 . 66 VAL CA C 60.0 . 1 542 . 66 VAL CB C 35.9 . 1 543 . 66 VAL CG1 C 20.5 . 2 544 . 66 VAL CG2 C 21.4 . 2 545 . 66 VAL N N 119.9 . 1 546 . 67 VAL H H 7.91 . 1 547 . 67 VAL HA H 4.69 . 1 548 . 67 VAL HB H 1.91 . 1 549 . 67 VAL HG1 H 0.94 . 2 550 . 67 VAL HG2 H 0.92 . 2 551 . 67 VAL CA C 60.9 . 1 552 . 67 VAL CB C 31.3 . 1 553 . 67 VAL CG1 C 21.7 . 2 554 . 67 VAL CG2 C 20.7 . 2 555 . 67 VAL N N 126.3 . 1 556 . 68 VAL H H 8.93 . 1 557 . 68 VAL HA H 4.49 . 1 558 . 68 VAL HB H 2.04 . 1 559 . 68 VAL HG1 H 0.74 . 1 560 . 68 VAL HG2 H 1.03 . 1 561 . 68 VAL CA C 59.7 . 1 562 . 68 VAL CB C 33.2 . 1 563 . 68 VAL CG1 C 18.6 . 1 564 . 68 VAL CG2 C 22.6 . 1 565 . 68 VAL N N 121.0 . 1 566 . 69 ARG H H 8.89 . 1 567 . 69 ARG HA H 5.11 . 1 568 . 69 ARG HB3 H 2.22 . 1 569 . 69 ARG HB2 H 1.68 . 1 570 . 69 ARG HG2 H 1.78 . 2 571 . 69 ARG HG3 H 1.58 . 2 572 . 69 ARG HD2 H 3.21 . 2 573 . 69 ARG HD3 H 3.21 . 2 574 . 69 ARG HE H 8.54 . 1 575 . 69 ARG CA C 51.1 . 1 576 . 69 ARG CB C 32.4 . 1 577 . 69 ARG CG C 25.4 . 1 578 . 69 ARG CD C 42.6 . 1 579 . 69 ARG N N 118.2 . 1 580 . 69 ARG NE N 85.5 . 1 581 . 70 ARG H H 9.23 . 1 582 . 70 ARG HA H 2.72 . 1 583 . 70 ARG HB3 H 1.54 . 1 584 . 70 ARG HB2 H 0.91 . 1 585 . 70 ARG HG2 H 1.54 . 2 586 . 70 ARG HG3 H 0.64 . 2 587 . 70 ARG HD2 H 2.88 . 2 588 . 70 ARG HD3 H 3.10 . 2 589 . 70 ARG HE H 7.96 . 1 590 . 70 ARG CA C 58.5 . 1 591 . 70 ARG CB C 30.7 . 1 592 . 70 ARG CG C 27.6 . 1 593 . 70 ARG CD C 43.2 . 1 594 . 70 ARG N N 126.0 . 1 595 . 70 ARG NE N 84.6 . 1 596 . 71 SER H H 7.62 . 1 597 . 71 SER HA H 5.18 . 1 598 . 71 SER HB2 H 3.60 . 2 599 . 71 SER HB3 H 3.54 . 2 600 . 71 SER CA C 55.0 . 1 601 . 71 SER CB C 64.6 . 1 602 . 71 SER N N 107.8 . 1 603 . 72 PHE H H 8.04 . 1 604 . 72 PHE HA H 4.84 . 1 605 . 72 PHE HB3 H 3.11 . 1 606 . 72 PHE HB2 H 2.98 . 1 607 . 72 PHE HD1 H 6.74 . 1 608 . 72 PHE HD2 H 6.74 . 1 609 . 72 PHE HE1 H 7.06 . 1 610 . 72 PHE HE2 H 7.06 . 1 611 . 72 PHE CA C 55.2 . 1 612 . 72 PHE CB C 38.4 . 1 613 . 72 PHE CD1 C 132.4 . 1 614 . 72 PHE CD2 C 132.4 . 1 615 . 72 PHE CE1 C 130.3 . 1 616 . 72 PHE CE2 C 130.3 . 1 617 . 72 PHE N N 118.1 . 1 618 . 73 THR H H 8.95 . 1 619 . 73 THR HA H 4.21 . 1 620 . 73 THR HB H 4.21 . 1 621 . 73 THR HG2 H 1.17 . 1 622 . 73 THR CA C 62.6 . 1 623 . 73 THR CB C 67.9 . 1 624 . 73 THR CG2 C 21.5 . 1 625 . 73 THR N N 117.0 . 1 626 . 74 GLY H H 9.18 . 1 627 . 74 GLY HA2 H 4.49 . 2 628 . 74 GLY HA3 H 3.18 . 2 629 . 74 GLY CA C 45.0 . 1 630 . 74 GLY N N 115.3 . 1 631 . 75 TYR H H 9.06 . 1 632 . 75 TYR HA H 4.97 . 1 633 . 75 TYR HB3 H 3.18 . 1 634 . 75 TYR HB2 H 3.04 . 1 635 . 75 TYR HD1 H 6.95 . 1 636 . 75 TYR HD2 H 6.95 . 1 637 . 75 TYR HE1 H 6.76 . 1 638 . 75 TYR HE2 H 6.76 . 1 639 . 75 TYR CA C 57.2 . 1 640 . 75 TYR CB C 41.7 . 1 641 . 75 TYR CD1 C 133.4 . 1 642 . 75 TYR CD2 C 133.4 . 1 643 . 75 TYR CE1 C 117.7 . 1 644 . 75 TYR CE2 C 117.7 . 1 645 . 75 TYR N N 127.2 . 1 646 . 76 VAL H H 8.04 . 1 647 . 76 VAL HA H 4.47 . 1 648 . 76 VAL HB H 1.63 . 1 649 . 76 VAL HG1 H 0.84 . 2 650 . 76 VAL HG2 H 0.80 . 2 651 . 76 VAL CA C 62.4 . 1 652 . 76 VAL CB C 30.2 . 1 653 . 76 VAL CG1 C 21.7 . 2 654 . 76 VAL CG2 C 21.0 . 2 655 . 76 VAL N N 130.5 . 1 656 . 77 MET H H 8.00 . 1 657 . 77 MET HA H 4.77 . 1 658 . 77 MET HB2 H 1.99 . 2 659 . 77 MET HB3 H 1.96 . 2 660 . 77 MET HG2 H 2.71 . 2 661 . 77 MET HG3 H 2.59 . 2 662 . 77 MET CA C 51.8 . 1 663 . 77 MET CB C 30.6 . 1 664 . 77 MET CG C 32.9 . 1 665 . 77 MET N N 124.9 . 1 666 . 78 PRO HA H 4.75 . 1 667 . 78 PRO HB3 H 2.39 . 1 668 . 78 PRO HB2 H 2.18 . 1 669 . 78 PRO HG2 H 1.95 . 1 670 . 78 PRO HG3 H 1.95 . 1 671 . 78 PRO CA C 63.7 . 1 672 . 78 PRO CB C 34.2 . 1 673 . 78 PRO CG C 23.5 . 1 674 . 79 ASP H H 8.67 . 1 675 . 79 ASP HA H 5.23 . 1 676 . 79 ASP HB2 H 2.96 . 1 677 . 79 ASP HB3 H 2.56 . 1 678 . 79 ASP CA C 54.3 . 1 679 . 79 ASP CB C 42.2 . 1 680 . 79 ASP N N 121.6 . 1 681 . 80 GLY H H 8.43 . 1 682 . 80 GLY HA2 H 2.42 . 2 683 . 80 GLY HA3 H 4.16 . 2 684 . 80 GLY CA C 43.6 . 1 685 . 80 GLY N N 112.0 . 1 686 . 81 PRO HA H 4.61 . 1 687 . 81 PRO HB2 H 1.89 . 2 688 . 81 PRO HB3 H 1.42 . 2 689 . 81 PRO HG2 H 2.26 . 1 690 . 81 PRO HG3 H 2.26 . 1 691 . 81 PRO HD2 H 3.36 . 2 692 . 81 PRO HD3 H 3.11 . 2 693 . 81 PRO CA C 61.6 . 1 694 . 81 PRO CB C 34.9 . 1 695 . 81 PRO CG C 23.4 . 1 696 . 82 GLU H H 8.64 . 1 697 . 82 GLU HA H 4.95 . 1 698 . 82 GLU HB2 H 2.26 . 1 699 . 82 GLU HB3 H 2.26 . 1 700 . 82 GLU HG2 H 2.51 . 2 701 . 82 GLU HG3 H 2.21 . 2 702 . 82 GLU CA C 56.6 . 1 703 . 82 GLU CB C 30.3 . 1 704 . 82 GLU CG C 37.1 . 1 705 . 82 GLU N N 118.5 . 1 706 . 83 VAL H H 8.48 . 1 707 . 83 VAL HA H 4.52 . 1 708 . 83 VAL HB H 2.32 . 1 709 . 83 VAL HG1 H 0.78 . 1 710 . 83 VAL HG2 H 0.65 . 1 711 . 83 VAL CA C 60.5 . 1 712 . 83 VAL CB C 31.5 . 1 713 . 83 VAL CG1 C 18.5 . 1 714 . 83 VAL CG2 C 21.2 . 1 715 . 83 VAL N N 117.9 . 1 716 . 84 GLY H H 7.50 . 1 717 . 84 GLY HA2 H 4.31 . 2 718 . 84 GLY HA3 H 3.86 . 2 719 . 84 GLY CA C 43.8 . 1 720 . 84 GLY N N 108.6 . 1 721 . 85 ALA H H 8.36 . 1 722 . 85 ALA HA H 4.29 . 1 723 . 85 ALA HB H 1.17 . 1 724 . 85 ALA CA C 52.6 . 1 725 . 85 ALA CB C 17.8 . 1 726 . 85 ALA N N 123.2 . 1 727 . 86 VAL H H 8.82 . 1 728 . 86 VAL HA H 4.14 . 1 729 . 86 VAL HB H 1.24 . 1 730 . 86 VAL HG1 H 0.12 . 1 731 . 86 VAL HG2 H 0.52 . 1 732 . 86 VAL CA C 59.2 . 1 733 . 86 VAL CB C 33.7 . 1 734 . 86 VAL CG1 C 21.3 . 1 735 . 86 VAL CG2 C 19.1 . 1 736 . 86 VAL N N 120.3 . 1 737 . 87 ASP H H 8.20 . 1 738 . 87 ASP HA H 5.04 . 1 739 . 87 ASP HB2 H 2.77 . 2 740 . 87 ASP HB3 H 2.46 . 2 741 . 87 ASP CA C 51.7 . 1 742 . 87 ASP CB C 43.1 . 1 743 . 87 ASP N N 120.7 . 1 744 . 88 CYS H H 9.09 . 1 745 . 88 CYS HA H 4.34 . 1 746 . 88 CYS HB2 H 4.38 . 2 747 . 88 CYS HB3 H 3.57 . 2 748 . 88 CYS CA C 56.5 . 1 749 . 88 CYS CB C 39.9 . 1 750 . 88 CYS N N 121.3 . 1 751 . 89 ASP H H 8.96 . 1 752 . 89 ASP HA H 4.68 . 1 753 . 89 ASP HB2 H 2.66 . 1 754 . 89 ASP HB3 H 2.76 . 1 755 . 89 ASP CA C 56.0 . 1 756 . 89 ASP CB C 40.4 . 1 757 . 89 ASP N N 116.8 . 1 758 . 90 THR H H 7.82 . 1 759 . 90 THR HA H 4.49 . 1 760 . 90 THR HB H 4.41 . 1 761 . 90 THR HG2 H 1.14 . 1 762 . 90 THR CA C 60.5 . 1 763 . 90 THR CB C 69.2 . 1 764 . 90 THR CG2 C 20.9 . 1 765 . 90 THR N N 107.0 . 1 766 . 91 ALA H H 7.74 . 1 767 . 91 ALA HA H 4.60 . 1 768 . 91 ALA HB H 1.39 . 1 769 . 91 ALA CA C 50.3 . 1 770 . 91 ALA CB C 16.8 . 1 771 . 91 ALA N N 128.8 . 1 772 . 92 PRO HA H 4.32 . 1 773 . 92 PRO HB3 H 2.45 . 1 774 . 92 PRO HB2 H 1.83 . 1 775 . 92 PRO HG2 H 2.10 . 1 776 . 92 PRO HG3 H 2.10 . 1 777 . 92 PRO HD2 H 4.17 . 2 778 . 92 PRO HD3 H 3.88 . 2 779 . 92 PRO CA C 64.7 . 1 780 . 92 PRO CB C 31.3 . 1 781 . 92 PRO CG C 27.5 . 1 782 . 92 PRO CD C 50.3 . 1 783 . 93 GLY H H 8.45 . 1 784 . 93 GLY HA2 H 4.50 . 2 785 . 93 GLY HA3 H 3.53 . 2 786 . 93 GLY CA C 44.3 . 1 787 . 93 GLY N N 104.7 . 1 788 . 94 GLY H H 8.01 . 1 789 . 94 GLY HA2 H 4.43 . 2 790 . 94 GLY HA3 H 4.34 . 2 791 . 94 GLY CA C 44.4 . 1 792 . 94 GLY N N 107.9 . 1 793 . 95 CYS H H 9.43 . 1 794 . 95 CYS HA H 5.66 . 1 795 . 95 CYS HB2 H 2.37 . 2 796 . 95 CYS HB3 H 2.17 . 2 797 . 95 CYS CA C 53.1 . 1 798 . 95 CYS CB C 46.7 . 1 799 . 95 CYS N N 115.1 . 1 800 . 96 GLU H H 9.30 . 1 801 . 96 GLU HA H 5.21 . 1 802 . 96 GLU HB2 H 2.06 . 2 803 . 96 GLU HB3 H 1.60 . 2 804 . 96 GLU HG2 H 2.14 . 2 805 . 96 GLU HG3 H 2.01 . 2 806 . 96 GLU CA C 53.2 . 1 807 . 96 GLU CB C 32.8 . 1 808 . 96 GLU CG C 32.2 . 1 809 . 96 GLU N N 117.5 . 1 810 . 97 ILE H H 9.19 . 1 811 . 97 ILE HA H 4.89 . 1 812 . 97 ILE HB H 1.78 . 1 813 . 97 ILE HG12 H 1.37 . 2 814 . 97 ILE HG13 H 1.23 . 2 815 . 97 ILE HG2 H 0.69 . 1 816 . 97 ILE HD1 H 0.55 . 1 817 . 97 ILE CA C 58.4 . 1 818 . 97 ILE CB C 36.5 . 1 819 . 97 ILE CG1 C 26.6 . 2 820 . 97 ILE CG2 C 16.5 . 2 821 . 97 ILE CD1 C 9.4 . 1 822 . 97 ILE N N 120.0 . 1 823 . 98 VAL H H 9.42 . 1 824 . 98 VAL HA H 4.62 . 1 825 . 98 VAL HB H 2.03 . 1 826 . 98 VAL HG1 H 1.00 . 1 827 . 98 VAL HG2 H 0.93 . 1 828 . 98 VAL CA C 60.5 . 1 829 . 98 VAL CB C 33.6 . 1 830 . 98 VAL CG1 C 21.4 . 1 831 . 98 VAL CG2 C 20.3 . 1 832 . 98 VAL N N 127.8 . 1 833 . 99 VAL H H 8.97 . 1 834 . 99 VAL HA H 5.21 . 1 835 . 99 VAL HB H 1.90 . 1 836 . 99 VAL HG1 H 0.68 . 1 837 . 99 VAL HG2 H 0.82 . 1 838 . 99 VAL CA C 60.0 . 1 839 . 99 VAL CB C 32.6 . 1 840 . 99 VAL CG1 C 22.3 . 1 841 . 99 VAL CG2 C 22.3 . 1 842 . 99 VAL N N 126.1 . 1 843 . 100 GLY H H 8.59 . 1 844 . 100 GLY HA2 H 5.00 . 2 845 . 100 GLY HA3 H 3.53 . 2 846 . 100 GLY CA C 44.0 . 1 847 . 100 GLY N N 113.0 . 1 848 . 101 GLY H H 9.77 . 1 849 . 101 GLY HA2 H 4.07 . 2 850 . 101 GLY HA3 H 4.74 . 2 851 . 101 GLY CA C 42.9 . 1 852 . 101 GLY N N 113.7 . 1 853 . 102 ASN H H 8.96 . 1 854 . 102 ASN HA H 4.45 . 1 855 . 102 ASN HB2 H 2.70 . 1 856 . 102 ASN HB3 H 2.95 . 1 857 . 102 ASN HD21 H 7.73 . 2 858 . 102 ASN HD22 H 7.15 . 2 859 . 102 ASN CA C 56.1 . 1 860 . 102 ASN CB C 36.2 . 1 861 . 102 ASN N N 120.7 . 1 862 . 102 ASN ND2 N 114.9 . 1 863 . 103 THR H H 8.27 . 1 864 . 103 THR HA H 4.58 . 1 865 . 103 THR HB H 4.58 . 1 866 . 103 THR HG2 H 1.11 . 1 867 . 103 THR CA C 60.7 . 1 868 . 103 THR CB C 68.1 . 1 869 . 103 THR CG2 C 21.8 . 1 870 . 103 THR N N 108.8 . 1 871 . 104 GLY H H 8.06 . 1 872 . 104 GLY HA2 H 4.45 . 2 873 . 104 GLY HA3 H 3.68 . 2 874 . 104 GLY CA C 44.8 . 1 875 . 104 GLY N N 109.3 . 1 876 . 105 GLU H H 6.72 . 1 877 . 105 GLU HA H 4.41 . 1 878 . 105 GLU HB3 H 1.83 . 1 879 . 105 GLU HB2 H 2.05 . 1 880 . 105 GLU HG2 H 2.25 . 2 881 . 105 GLU HG3 H 1.79 . 2 882 . 105 GLU CA C 55.4 . 1 883 . 105 GLU CB C 31.5 . 1 884 . 105 GLU CG C 35.9 . 1 885 . 105 GLU N N 119.3 . 1 886 . 106 TYR H H 8.55 . 1 887 . 106 TYR HA H 5.93 . 1 888 . 106 TYR HB2 H 3.02 . 2 889 . 106 TYR HB3 H 3.12 . 2 890 . 106 TYR HD1 H 7.06 . 1 891 . 106 TYR HD2 H 7.06 . 1 892 . 106 TYR HE1 H 6.76 . 1 893 . 106 TYR HE2 H 6.76 . 1 894 . 106 TYR CA C 56.6 . 1 895 . 106 TYR CB C 41.9 . 1 896 . 106 TYR CD1 C 133.2 . 1 897 . 106 TYR CD2 C 133.2 . 1 898 . 106 TYR CE1 C 117.7 . 1 899 . 106 TYR CE2 C 117.7 . 1 900 . 106 TYR N N 119.5 . 1 901 . 107 GLY H H 8.82 . 1 902 . 107 GLY HA2 H 4.43 . 2 903 . 107 GLY HA3 H 3.67 . 2 904 . 107 GLY CA C 44.6 . 1 905 . 107 GLY N N 105.7 . 1 906 . 108 ASN H H 8.79 . 1 907 . 108 ASN HA H 5.75 . 1 908 . 108 ASN HB2 H 2.81 . 2 909 . 108 ASN HB3 H 2.57 . 2 910 . 108 ASN HD21 H 7.45 . 2 911 . 108 ASN HD22 H 6.77 . 2 912 . 108 ASN CA C 52.3 . 1 913 . 108 ASN CB C 38.2 . 1 914 . 108 ASN N N 115.0 . 1 915 . 108 ASN ND2 N 113.5 . 1 916 . 109 ALA H H 8.71 . 1 917 . 109 ALA HA H 4.68 . 1 918 . 109 ALA HB H 1.35 . 1 919 . 109 ALA CA C 51.0 . 1 920 . 109 ALA CB C 22.1 . 1 921 . 109 ALA N N 120.3 . 1 922 . 110 ALA H H 8.49 . 1 923 . 110 ALA HA H 4.53 . 1 924 . 110 ALA HB H 1.51 . 1 925 . 110 ALA CA C 52.4 . 1 926 . 110 ALA CB C 19.1 . 1 927 . 110 ALA N N 124.6 . 1 928 . 111 ILE H H 7.77 . 1 929 . 111 ILE HA H 5.24 . 1 930 . 111 ILE HB H 1.57 . 1 931 . 111 ILE HG12 H 1.24 . 2 932 . 111 ILE HG13 H 1.24 . 2 933 . 111 ILE HG2 H 0.84 . 1 934 . 111 ILE HD1 H 0.64 . 1 935 . 111 ILE CA C 58.5 . 1 936 . 111 ILE CB C 41.5 . 1 937 . 111 ILE CG1 C 24.5 . 2 938 . 111 ILE CG2 C 18.4 . 2 939 . 111 ILE CD1 C 13.5 . 1 940 . 111 ILE N N 110.3 . 1 941 . 112 SER H H 8.24 . 1 942 . 112 SER HA H 4.77 . 1 943 . 112 SER HB2 H 3.93 . 2 944 . 112 SER HB3 H 3.85 . 2 945 . 112 SER CA C 56.7 . 1 946 . 112 SER CB C 64.9 . 1 947 . 112 SER N N 113.4 . 1 948 . 113 PHE H H 8.86 . 1 949 . 113 PHE HA H 4.60 . 1 950 . 113 PHE HB3 H 3.08 . 1 951 . 113 PHE HB2 H 2.99 . 1 952 . 113 PHE HD1 H 7.16 . 1 953 . 113 PHE HD2 H 7.16 . 1 954 . 113 PHE HE1 H 7.06 . 1 955 . 113 PHE HE2 H 7.06 . 1 956 . 113 PHE HZ H 6.78 . 1 957 . 113 PHE CA C 56.8 . 1 958 . 113 PHE CB C 39.7 . 1 959 . 113 PHE CD1 C 131.5 . 1 960 . 113 PHE CD2 C 131.5 . 1 961 . 113 PHE CE1 C 130.5 . 1 962 . 113 PHE CE2 C 130.5 . 1 963 . 113 PHE CZ C 128.4 . 1 964 . 113 PHE N N 121.4 . 1 965 . 114 GLY H H 8.85 . 1 966 . 114 GLY HA2 H 3.98 . 2 967 . 114 GLY HA3 H 3.61 . 2 968 . 114 GLY CA C 45.6 . 1 969 . 114 GLY N N 115.0 . 1 stop_ save_