data_6128 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of At3g01050.1, a ubiquitin-fold protein from Arabidopsis thaliana ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lytle B. L. . 2 Peterson F. C. . 3 Volkman B. F. . 4 Markley J. L. . stop_ _BMRB_accession_number 6128 _BMRB_flat_file_name bmr6128.str _Entry_type new _Submission_date 2004-03-03 _Accession_date 2004-03-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 551 '15N chemical shifts' 116 '13C chemical shifts' 502 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Eukaryotic cell-free structural genomics: NMR structure of a beta-grasp fold protein from Arabidopsis thaliana protein from Arabidopsis thaliana ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vinarov D. A. . 2 Lytle B. L. . 3 Peterson F. C. . 4 Tyler E. . . 5 Volkman B. F. . 6 Markley J. L. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "ubiquitin-like" "cell-free" "wheat germ" "Center for Eukaryotic Structural Genomics" stop_ save_ ################################## # Molecular system description # ################################## save_system_At3g01050 _Saveframe_category molecular_system _Mol_system_name At3g01050.1 _Abbreviation_common At3g01050.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label At3g01050.1 $At3g01050 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SE9 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_At3g01050 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common At3g01050.1 _Name_variant . _Abbreviation_common At3g01050.1 _Molecular_mass 12,821 _Mol_thiol_state 'not present' _Details ; 10 residue N-terminal tag. ; ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; MGHHHHHHLEAEVHNQLEIK FRLTDGSDIGPKAFPDATTV SALKETVISEWPREKENGPK TVKEVKLISAGKVLENSKTV KDYRSPVSNLAGAVTTMHVI IQAPVTEKEKKPKGDPKMNK CVCSVM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 MET 2 -8 GLY 3 -7 HIS 4 -6 HIS 5 -5 HIS 6 -4 HIS 7 -3 HIS 8 -2 HIS 9 -1 LEU 10 1 GLU 11 2 ALA 12 3 GLU 13 4 VAL 14 5 HIS 15 6 ASN 16 7 GLN 17 8 LEU 18 9 GLU 19 10 ILE 20 11 LYS 21 12 PHE 22 13 ARG 23 14 LEU 24 15 THR 25 16 ASP 26 17 GLY 27 18 SER 28 19 ASP 29 20 ILE 30 21 GLY 31 22 PRO 32 23 LYS 33 24 ALA 34 25 PHE 35 26 PRO 36 27 ASP 37 28 ALA 38 29 THR 39 30 THR 40 31 VAL 41 32 SER 42 33 ALA 43 34 LEU 44 35 LYS 45 36 GLU 46 37 THR 47 38 VAL 48 39 ILE 49 40 SER 50 41 GLU 51 42 TRP 52 43 PRO 53 44 ARG 54 45 GLU 55 46 LYS 56 47 GLU 57 48 ASN 58 49 GLY 59 50 PRO 60 51 LYS 61 52 THR 62 53 VAL 63 54 LYS 64 55 GLU 65 56 VAL 66 57 LYS 67 58 LEU 68 59 ILE 69 60 SER 70 61 ALA 71 62 GLY 72 63 LYS 73 64 VAL 74 65 LEU 75 66 GLU 76 67 ASN 77 68 SER 78 69 LYS 79 70 THR 80 71 VAL 81 72 LYS 82 73 ASP 83 74 TYR 84 75 ARG 85 76 SER 86 77 PRO 87 78 VAL 88 79 SER 89 80 ASN 90 81 LEU 91 82 ALA 92 83 GLY 93 84 ALA 94 85 VAL 95 86 THR 96 87 THR 97 88 MET 98 89 HIS 99 90 VAL 100 91 ILE 101 92 ILE 102 93 GLN 103 94 ALA 104 95 PRO 105 96 VAL 106 97 THR 107 98 GLU 108 99 LYS 109 100 GLU 110 101 LYS 111 102 LYS 112 103 PRO 113 104 LYS 114 105 GLY 115 106 ASP 116 107 PRO 117 108 LYS 118 109 MET 119 110 ASN 120 111 LYS 121 112 CYS 122 113 VAL 123 114 CYS 124 115 SER 125 116 VAL 126 117 MET stop_ _Sequence_homology_query_date 2004-07-24 _Sequence_homology_query_revised_last_date 2004-06-17 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 1SE9 "A Chain A, Structure Of At3g01050, AUbiquitin-Fold Protein From Arabidopsis Thaliana" 100.00 126 100 100 6e-69 GenBank AAF26169.1 "unknown protein [Arabidopsis thaliana]" 107.69 117 100 100 4e-61 GenBank AAR20718.1 "At3g01050 [Arabidopsis thaliana]" 107.69 117 100 100 4e-61 GenBank AAS92335.1 "At3g01050 [Arabidopsis thaliana]" 107.69 117 100 100 4e-61 REF NP_186754.1 "expressed protein [Arabidopsisthaliana]" 107.69 117 100 100 4e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $At3g01050 "thale cress" 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 _Details $At3g01050 'cell free synthesis' . . . . . ; Wheat germ cell-free expression system using peU-(N)-His6 vector. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $At3g01050 0.5 mM "[U-13C; U-15N]" KCl 50 mM . "phosphate buffer" 10 mM . DTT 1 mM . H20 90 % . D20 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task collection stop_ _Details "Bruker Biospin" save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Citation_label $ref_1 save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.1 loop_ _Task analysis stop_ _Citation_label ref-2 save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version 1.1.0 loop_ _Task "peak picking" stop_ _Details "Ralf W. Glaser" save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Task "automated backbone assignments" stop_ _Citation_label $ref_3 save_ save_TALOS _Saveframe_category software _Name TALOS loop_ _Task "generation of torsion angle restraints" stop_ _Citation_label $ref_4 save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task "refinement (torsion angle dynamics)" stop_ _Details "CANDID module used for automated NOE crosspeak assignment" _Citation_label $ref_5 save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.0.6 loop_ _Task "refinement (cartesian MD in explicit solvent)" stop_ _Citation_label $ref_6 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC HNCA HNCO HN(CO)CA HNCACB HN(CA)CO C(CO)NH HCCH-TOCSY 3D 15N-NOESY 3D 13C-NOESY 3D 13C-NOESY-aromatic diffusion hetNOE ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 298 . K 'ionic strength' 60 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name At3g01050.1 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 GLU N N 124.4 . 1 2 10 GLU H H 8.49 . 1 3 10 GLU CA C 56.8 . 1 4 10 GLU HA H 4.24 . 1 5 10 GLU CB C 30.5 . 1 6 10 GLU HB2 H 1.93 . 2 7 10 GLU HB3 H 2.02 . 2 8 10 GLU CG C 36.4 . 1 9 10 GLU HG3 H 2.24 . 2 10 10 GLU C C 176.3 . 1 11 11 ALA N N 124.5 . 1 12 11 ALA H H 8.21 . 1 13 11 ALA CA C 52.9 . 1 14 11 ALA HA H 4.25 . 1 15 11 ALA HB H 1.37 . 1 16 11 ALA CB C 19.6 . 1 17 11 ALA C C 177.7 . 1 18 12 GLU N N 120.2 . 1 19 12 GLU H H 8.24 . 1 20 12 GLU CA C 56.9 . 1 21 12 GLU HA H 4.22 . 1 22 12 GLU CB C 30.3 . 1 23 12 GLU CG C 36.7 . 1 24 12 GLU C C 173.8 . 1 25 13 VAL N N 121.2 . 1 26 13 VAL H H 8.05 . 1 27 13 VAL CA C 62.6 . 1 28 13 VAL HA H 4.02 . 1 29 13 VAL CB C 32.8 . 1 30 13 VAL HB H 1.96 . 1 31 13 VAL HG2 H 0.84 . 2 32 13 VAL CG2 C 21.0 . 1 33 13 VAL C C 176.7 . 1 34 14 HIS N N 122.7 . 1 35 14 HIS H H 8.43 . 1 36 14 HIS CA C 55.8 . 1 37 14 HIS HA H 4.74 . 1 38 14 HIS CB C 30.5 . 1 39 14 HIS HB2 H 3.20 . 2 40 14 HIS HB3 H 3.06 . 2 41 14 HIS C C 174.8 . 1 42 15 ASN N N 120.2 . 1 43 15 ASN H H 8.44 . 1 44 15 ASN CA C 53.6 . 1 45 15 ASN HA H 4.78 . 1 46 15 ASN CB C 39.4 . 1 47 15 ASN HB3 H 2.79 . 2 48 15 ASN CG C 177.0 . 1 49 15 ASN ND2 N 112.7 . 1 50 15 ASN HD21 H 7.59 . 2 51 15 ASN HD22 H 6.89 . 2 52 15 ASN C C 176.0 . 1 53 16 GLN N N 119.4 . 1 54 16 GLN H H 8.17 . 1 55 16 GLN CA C 55.3 . 1 56 16 GLN HA H 4.70 . 1 57 16 GLN CB C 31.2 . 1 58 16 GLN HB2 H 1.72 . 2 59 16 GLN HB3 H 1.89 . 2 60 16 GLN CG C 33.8 . 1 61 16 GLN HG2 H 2.08 . 2 62 16 GLN HG3 H 2.24 . 2 63 16 GLN NE2 N 110.4 . 1 64 16 GLN HE21 H 6.64 . 2 65 16 GLN HE22 H 7.37 . 2 66 16 GLN C C 174.8 . 1 67 17 LEU N N 124.5 . 1 68 17 LEU H H 8.96 . 1 69 17 LEU CA C 54.5 . 1 70 17 LEU HA H 4.55 . 1 71 17 LEU CB C 45.4 . 1 72 17 LEU HB2 H 1.75 . 2 73 17 LEU HB3 H 1.36 . 2 74 17 LEU CG C 27.0 . 1 75 17 LEU HG H 1.57 . 1 76 17 LEU HD1 H 0.93 . 2 77 17 LEU HD2 H 0.82 . 2 78 17 LEU CD1 C 25.0 . 1 79 17 LEU CD2 C 25.7 . 1 80 17 LEU C C 175.8 . 1 81 18 GLU N N 124.5 . 1 82 18 GLU H H 8.48 . 1 83 18 GLU CA C 56.5 . 1 84 18 GLU HA H 4.81 . 1 85 18 GLU CB C 31.2 . 1 86 18 GLU HB2 H 2.01 . 2 87 18 GLU HB3 H 1.77 . 2 88 18 GLU CG C 37.1 . 1 89 18 GLU HG2 H 1.89 . 2 90 18 GLU HG3 H 2.22 . 2 91 18 GLU C C 175.6 . 1 92 19 ILE N N 124.8 . 1 93 19 ILE H H 8.97 . 1 94 19 ILE CA C 60.0 . 1 95 19 ILE HA H 4.88 . 1 96 19 ILE CB C 42.2 . 1 97 19 ILE HB H 1.57 . 1 98 19 ILE HG2 H 0.02 . 1 99 19 ILE CG2 C 16.9 . 1 100 19 ILE CG1 C 28.3 . 1 101 19 ILE HG12 H 0.69 . 2 102 19 ILE HG13 H 1.69 . 2 103 19 ILE HD1 H 0.69 . 1 104 19 ILE CD1 C 14.3 . 1 105 19 ILE C C 175.0 . 1 106 20 LYS N N 125.5 . 1 107 20 LYS H H 8.60 . 1 108 20 LYS CA C 54.2 . 1 109 20 LYS HA H 4.72 . 1 110 20 LYS CB C 36.7 . 1 111 20 LYS HB3 H 1.36 . 2 112 20 LYS CG C 25.0 . 1 113 20 LYS HG3 H 1.03 . 2 114 20 LYS CD C 29.9 . 1 115 20 LYS HD3 H 1.40 . 2 116 20 LYS CE C 42.2 . 1 117 20 LYS HE3 H 2.62 . 2 118 20 LYS C C 173.2 . 1 119 21 PHE N N 123.0 . 1 120 21 PHE H H 8.94 . 1 121 21 PHE CA C 56.0 . 1 122 21 PHE HA H 5.27 . 1 123 21 PHE CB C 39.6 . 1 124 21 PHE HB2 H 2.96 . 2 125 21 PHE HB3 H 2.72 . 2 126 21 PHE HD1 H 6.88 . 1 127 21 PHE HD2 H 6.88 . 1 128 21 PHE HE1 H 7.04 . 1 129 21 PHE HE2 H 7.04 . 1 130 21 PHE CD1 C 131.8 . 1 131 21 PHE CE1 C 130.4 . 1 132 21 PHE CZ C 129.4 . 1 133 21 PHE HZ H 6.86 . 1 134 21 PHE C C 174.9 . 1 135 22 ARG N N 125.3 . 1 136 22 ARG H H 8.94 . 1 137 22 ARG CA C 54.2 . 1 138 22 ARG HA H 5.19 . 1 139 22 ARG CB C 30.9 . 1 140 22 ARG HB2 H 1.32 . 2 141 22 ARG HB3 H 1.22 . 2 142 22 ARG CG C 26.3 . 1 143 22 ARG HG2 H 1.64 . 2 144 22 ARG HG3 H 1.43 . 2 145 22 ARG CD C 42.2 . 1 146 22 ARG HD3 H 3.29 . 2 147 22 ARG C C 176.1 . 1 148 23 LEU N N 130.1 . 1 149 23 LEU H H 9.29 . 1 150 23 LEU CA C 54.8 . 1 151 23 LEU HA H 4.80 . 1 152 23 LEU CB C 41.5 . 1 153 23 LEU HB2 H 1.92 . 2 154 23 LEU HB3 H 1.74 . 2 155 23 LEU CG C 28.2 . 1 156 23 LEU HG H 1.63 . 1 157 23 LEU HD1 H 0.59 . 2 158 23 LEU HD2 H 0.29 . 2 159 23 LEU CD1 C 22.8 . 1 160 23 LEU CD2 C 23.7 . 1 161 23 LEU C C 180.4 . 1 162 24 THR N N 115.1 . 1 163 24 THR H H 9.36 . 1 164 24 THR CA C 65.5 . 1 165 24 THR HA H 4.09 . 1 166 24 THR CB C 69.3 . 1 167 24 THR HB H 4.43 . 1 168 24 THR HG2 H 1.55 . 1 169 24 THR CG2 C 23.1 . 1 170 24 THR C C 175.5 . 1 171 25 ASP N N 118.0 . 1 172 25 ASP H H 7.61 . 1 173 25 ASP CA C 53.5 . 1 174 25 ASP HA H 4.60 . 1 175 25 ASP CB C 40.2 . 1 176 25 ASP HB2 H 2.62 . 2 177 25 ASP HB3 H 3.11 . 2 178 25 ASP C C 177.2 . 1 179 26 GLY N N 108.6 . 1 180 26 GLY H H 8.12 . 1 181 26 GLY CA C 45.2 . 1 182 26 GLY HA2 H 3.53 . 2 183 26 GLY HA3 H 4.36 . 2 184 26 GLY C C 173.6 . 1 185 27 SER N N 117.8 . 1 186 27 SER H H 8.01 . 1 187 27 SER CA C 59.0 . 1 188 27 SER HA H 4.38 . 1 189 27 SER CB C 63.8 . 1 190 27 SER HB3 H 3.87 . 2 191 27 SER C C 171.6 . 1 192 28 ASP N N 117.5 . 1 193 28 ASP H H 8.29 . 1 194 28 ASP CA C 53.6 . 1 195 28 ASP HA H 5.99 . 1 196 28 ASP CB C 45.4 . 1 197 28 ASP HB2 H 2.13 . 2 198 28 ASP HB3 H 2.39 . 2 199 28 ASP C C 177.5 . 1 200 29 ILE N N 121.5 . 1 201 29 ILE H H 9.30 . 1 202 29 ILE CA C 61.7 . 1 203 29 ILE HA H 4.31 . 1 204 29 ILE CB C 41.3 . 1 205 29 ILE HB H 1.92 . 1 206 29 ILE HG2 H 0.95 . 1 207 29 ILE CG2 C 17.3 . 1 208 29 ILE CG1 C 27.0 . 1 209 29 ILE HG12 H 1.56 . 2 210 29 ILE HG13 H 0.99 . 2 211 29 ILE HD1 H 0.83 . 1 212 29 ILE CD1 C 15.6 . 1 213 29 ILE C C 175.9 . 1 214 30 GLY N N 115.1 . 1 215 30 GLY H H 9.03 . 1 216 30 GLY CA C 42.8 . 1 217 30 GLY HA2 H 3.49 . 2 218 30 GLY HA3 H 4.71 . 2 219 30 GLY C C 172.1 . 1 220 31 PRO CD C 50.9 . 1 221 31 PRO CA C 62.3 . 1 222 31 PRO HA H 5.00 . 1 223 31 PRO CB C 35.7 . 1 224 31 PRO HB2 H 2.04 . 2 225 31 PRO HB3 H 1.95 . 2 226 31 PRO CG C 25.3 . 1 227 31 PRO HG2 H 1.78 . 2 228 31 PRO HG3 H 1.95 . 2 229 31 PRO HD2 H 3.58 . 2 230 31 PRO HD3 H 3.46 . 2 231 31 PRO C C 175.7 . 1 232 32 LYS N N 121.4 . 1 233 32 LYS H H 8.82 . 1 234 32 LYS CA C 54.8 . 1 235 32 LYS HA H 4.48 . 1 236 32 LYS CB C 36.4 . 1 237 32 LYS HB3 H 1.59 . 2 238 32 LYS CG C 24.8 . 1 239 32 LYS HG2 H 1.27 . 2 240 32 LYS HG3 H 1.13 . 2 241 32 LYS CD C 29.0 . 1 242 32 LYS HD3 H 1.60 . 2 243 32 LYS CE C 41.9 . 1 244 32 LYS HE3 H 2.80 . 2 245 32 LYS C C 173.2 . 1 246 33 ALA N N 125.4 . 1 247 33 ALA H H 8.19 . 1 248 33 ALA CA C 51.2 . 1 249 33 ALA HA H 4.94 . 1 250 33 ALA HB H 1.15 . 1 251 33 ALA CB C 20.2 . 1 252 33 ALA C C 177.4 . 1 253 34 PHE N N 119.3 . 1 254 34 PHE H H 8.76 . 1 255 34 PHE CA C 55.7 . 1 256 34 PHE HA H 5.03 . 1 257 34 PHE CB C 42.9 . 1 258 34 PHE HB2 H 2.61 . 2 259 34 PHE HB3 H 3.17 . 2 260 34 PHE HD1 H 7.32 . 1 261 34 PHE HD2 H 7.32 . 1 262 34 PHE HE1 H 7.33 . 1 263 34 PHE HE2 H 7.33 . 1 264 34 PHE CD1 C 133.4 . 1 265 34 PHE CE1 C 131.4 . 1 266 34 PHE CZ C 128.6 . 1 267 34 PHE HZ H 7.33 . 1 268 34 PHE C C 173.7 . 1 269 35 PRO CD C 51.3 . 1 270 35 PRO CA C 62.7 . 1 271 35 PRO HA H 4.67 . 1 272 35 PRO CB C 32.8 . 1 273 35 PRO HB2 H 1.95 . 2 274 35 PRO HB3 H 2.58 . 2 275 35 PRO CG C 27.6 . 1 276 35 PRO HG2 H 2.14 . 2 277 35 PRO HG3 H 2.07 . 2 278 35 PRO HD3 H 3.88 . 2 279 35 PRO C C 178.4 . 1 280 36 ASP N N 126.5 . 1 281 36 ASP H H 8.88 . 1 282 36 ASP CA C 57.4 . 1 283 36 ASP HA H 4.30 . 1 284 36 ASP CB C 40.9 . 1 285 36 ASP HB2 H 2.52 . 2 286 36 ASP HB3 H 2.65 . 2 287 36 ASP C C 176.1 . 1 288 37 ALA N N 117.1 . 1 289 37 ALA H H 7.76 . 1 290 37 ALA CA C 52.9 . 1 291 37 ALA HA H 4.38 . 1 292 37 ALA HB H 1.41 . 1 293 37 ALA CB C 20.2 . 1 294 37 ALA C C 177.4 . 1 295 38 THR N N 116.4 . 1 296 38 THR H H 7.87 . 1 297 38 THR CA C 64.9 . 1 298 38 THR HA H 4.01 . 1 299 38 THR CB C 70.0 . 1 300 38 THR HB H 4.06 . 1 301 38 THR HG2 H 1.43 . 1 302 38 THR CG2 C 21.5 . 1 303 38 THR C C 174.3 . 1 304 39 THR N N 117.8 . 1 305 39 THR H H 8.58 . 1 306 39 THR CA C 61.2 . 1 307 39 THR HA H 4.71 . 1 308 39 THR CB C 71.5 . 1 309 39 THR HB H 4.82 . 1 310 39 THR HG2 H 1.38 . 1 311 39 THR CG2 C 22.4 . 1 312 39 THR C C 176.0 . 1 313 40 VAL N N 122.6 . 1 314 40 VAL H H 8.73 . 1 315 40 VAL CA C 66.7 . 1 316 40 VAL HA H 3.45 . 1 317 40 VAL CB C 31.2 . 1 318 40 VAL HB H 2.49 . 1 319 40 VAL HG1 H 0.73 . 2 320 40 VAL HG2 H 0.90 . 2 321 40 VAL CG1 C 22.1 . 1 322 40 VAL CG2 C 24.7 . 1 323 40 VAL C C 178.9 . 1 324 41 SER N N 114.9 . 1 325 41 SER H H 8.16 . 1 326 41 SER CA C 62.8 . 1 327 41 SER HA H 3.78 . 1 328 41 SER CB C 62.9 . 1 329 41 SER HB3 H 3.81 . 2 330 41 SER C C 175.6 . 1 331 42 ALA N N 124.2 . 1 332 42 ALA H H 7.73 . 1 333 42 ALA CA C 55.5 . 1 334 42 ALA HA H 4.23 . 1 335 42 ALA HB H 1.56 . 1 336 42 ALA CB C 18.5 . 1 337 42 ALA C C 168.9 . 1 338 43 LEU N N 120.6 . 1 339 43 LEU H H 7.98 . 1 340 43 LEU CA C 58.4 . 1 341 43 LEU HA H 3.74 . 1 342 43 LEU CB C 41.8 . 1 343 43 LEU HB2 H 1.17 . 2 344 43 LEU HB3 H 2.11 . 2 345 43 LEU CG C 25.7 . 1 346 43 LEU HG H 1.62 . 1 347 43 LEU HD1 H -0.10 . 2 348 43 LEU HD2 H 0.48 . 2 349 43 LEU CD1 C 21.9 . 1 350 43 LEU CD2 C 25.4 . 1 351 43 LEU C C 179.2 . 1 352 44 LYS N N 118.1 . 1 353 44 LYS H H 7.89 . 1 354 44 LYS CA C 61.3 . 1 355 44 LYS HA H 3.53 . 1 356 44 LYS CB C 33.1 . 1 357 44 LYS HB2 H 2.28 . 2 358 44 LYS HB3 H 1.48 . 2 359 44 LYS CG C 23.1 . 1 360 44 LYS HG3 H 0.74 . 2 361 44 LYS CD C 28.0 . 1 362 44 LYS HD3 H 0.81 . 2 363 44 LYS CE C 42.4 . 1 364 44 LYS C C 178.2 . 1 365 45 GLU N N 118.4 . 1 366 45 GLU H H 8.21 . 1 367 45 GLU CA C 59.7 . 1 368 45 GLU HA H 3.87 . 1 369 45 GLU CB C 29.2 . 1 370 45 GLU HB2 H 2.05 . 2 371 45 GLU HB3 H 2.24 . 2 372 45 GLU CG C 36.9 . 1 373 45 GLU HG2 H 2.13 . 2 374 45 GLU HG3 H 2.46 . 2 375 45 GLU C C 179.8 . 1 376 46 THR N N 118.8 . 1 377 46 THR H H 7.79 . 1 378 46 THR CA C 67.7 . 1 379 46 THR HA H 4.11 . 1 380 46 THR CB C 68.4 . 1 381 46 THR HB H 4.52 . 1 382 46 THR HG2 H 1.32 . 1 383 46 THR CG2 C 21.8 . 1 384 46 THR C C 175.1 . 1 385 47 VAL N N 122.3 . 1 386 47 VAL H H 7.32 . 1 387 47 VAL CA C 67.4 . 1 388 47 VAL HA H 3.09 . 1 389 47 VAL CB C 31.1 . 1 390 47 VAL HB H 2.15 . 1 391 47 VAL HG1 H 0.90 . 2 392 47 VAL HG2 H 0.12 . 2 393 47 VAL CG1 C 22.1 . 1 394 47 VAL CG2 C 22.4 . 1 395 47 VAL C C 175.9 . 1 396 48 ILE N N 114.6 . 1 397 48 ILE H H 7.30 . 1 398 48 ILE CA C 65.6 . 1 399 48 ILE HA H 3.43 . 1 400 48 ILE CB C 38.8 . 1 401 48 ILE HB H 1.74 . 1 402 48 ILE HG2 H 0.68 . 1 403 48 ILE CG2 C 16.7 . 1 404 48 ILE CG1 C 29.2 . 1 405 48 ILE HG12 H 0.40 . 2 406 48 ILE HG13 H 1.46 . 2 407 48 ILE HD1 H 0.40 . 1 408 48 ILE CD1 C 14.0 . 1 409 48 ILE C C 179.3 . 1 410 49 SER N N 114.9 . 1 411 49 SER H H 8.23 . 1 412 49 SER CA C 61.9 . 1 413 49 SER HA H 4.23 . 1 414 49 SER CB C 63.5 . 1 415 49 SER HB3 H 4.06 . 2 416 49 SER C C 176.7 . 1 417 50 GLU N N 118.7 . 1 418 50 GLU H H 8.34 . 1 419 50 GLU CA C 55.6 . 1 420 50 GLU HA H 4.46 . 1 421 50 GLU CB C 29.3 . 1 422 50 GLU HB2 H 1.75 . 2 423 50 GLU HB3 H 2.39 . 2 424 50 GLU CG C 36.7 . 1 425 50 GLU HG2 H 2.21 . 2 426 50 GLU HG3 H 2.36 . 2 427 50 GLU C C 174.8 . 1 428 51 TRP N N 124.8 . 1 429 51 TRP H H 7.21 . 1 430 51 TRP CA C 56.5 . 1 431 51 TRP HA H 4.37 . 1 432 51 TRP CB C 29.3 . 1 433 51 TRP HB2 H 3.70 . 2 434 51 TRP HB3 H 3.06 . 2 435 51 TRP CD1 C 128.3 . 1 436 51 TRP CE3 C 120.2 . 1 437 51 TRP NE1 N 128.9 . 1 438 51 TRP HD1 H 7.15 . 1 439 51 TRP HE3 H 7.50 . 1 440 51 TRP CZ3 C 122.2 . 1 441 51 TRP CZ2 C 114.8 . 1 442 51 TRP HE1 H 9.50 . 1 443 51 TRP HZ3 H 6.74 . 1 444 51 TRP CH2 C 125.2 . 1 445 51 TRP HZ2 H 7.33 . 1 446 51 TRP HH2 H 7.20 . 1 447 51 TRP C C 175.5 . 1 448 52 PRO CD C 50.3 . 1 449 52 PRO CA C 64.1 . 1 450 52 PRO HA H 4.27 . 1 451 52 PRO CB C 31.8 . 1 452 52 PRO HB2 H 2.23 . 2 453 52 PRO HB3 H 1.60 . 2 454 52 PRO CG C 27.6 . 1 455 52 PRO HG2 H 1.69 . 2 456 52 PRO HG3 H 1.47 . 2 457 52 PRO HD2 H 3.29 . 2 458 52 PRO HD3 H 1.87 . 2 459 52 PRO C C 177.8 . 1 460 53 ARG N N 123.7 . 1 461 53 ARG H H 8.43 . 1 462 53 ARG CA C 58.4 . 1 463 53 ARG HA H 4.13 . 1 464 53 ARG CB C 30.3 . 1 465 53 ARG HB3 H 1.90 . 2 466 53 ARG CG C 27.4 . 1 467 53 ARG HG3 H 1.78 . 2 468 53 ARG CD C 43.5 . 1 469 53 ARG HD3 H 3.28 . 2 470 53 ARG C C 177.6 . 1 471 54 GLU N N 116.6 . 1 472 54 GLU H H 9.07 . 1 473 54 GLU CA C 57.7 . 1 474 54 GLU HA H 4.24 . 1 475 54 GLU CB C 28.9 . 1 476 54 GLU HB3 H 2.03 . 2 477 54 GLU CG C 36.7 . 1 478 54 GLU HG3 H 2.26 . 2 479 54 GLU C C 176.4 . 1 480 55 LYS N N 122.2 . 1 481 55 LYS H H 7.81 . 1 482 55 LYS CA C 55.8 . 1 483 55 LYS HA H 4.51 . 1 484 55 LYS CB C 32.8 . 1 485 55 LYS HB2 H 1.93 . 2 486 55 LYS HB3 H 1.95 . 2 487 55 LYS CG C 25.8 . 1 488 55 LYS HG3 H 1.43 . 2 489 55 LYS CD C 28.6 . 1 490 55 LYS HD3 H 1.68 . 2 491 55 LYS CE C 42.2 . 1 492 55 LYS HE3 H 2.99 . 2 493 55 LYS C C 176.3 . 1 494 56 GLU N N 124.4 . 1 495 56 GLU H H 8.73 . 1 496 56 GLU CA C 57.1 . 1 497 56 GLU HA H 4.27 . 1 498 56 GLU CB C 30.9 . 1 499 56 GLU HB2 H 2.12 . 2 500 56 GLU HB3 H 1.98 . 2 501 56 GLU CG C 36.7 . 1 502 56 GLU HG3 H 2.34 . 2 503 56 GLU C C 176.1 . 1 504 57 ASN N N 115.0 . 1 505 57 ASN H H 8.82 . 1 506 57 ASN CA C 54.1 . 1 507 57 ASN HA H 4.40 . 1 508 57 ASN CB C 37.4 . 1 509 57 ASN HB3 H 2.90 . 2 510 57 ASN CG C 178.3 . 1 511 57 ASN ND2 N 114.0 . 1 512 57 ASN HD21 H 7.62 . 2 513 57 ASN HD22 H 6.96 . 2 514 57 ASN C C 175.1 . 1 515 58 GLY N N 106.5 . 1 516 58 GLY H H 8.23 . 1 517 58 GLY CA C 42.8 . 1 518 58 GLY HA2 H 2.22 . 2 519 58 GLY HA3 H 2.80 . 2 520 58 GLY C C 171.5 . 1 521 59 PRO CD C 47.8 . 1 522 59 PRO CA C 61.4 . 1 523 59 PRO HA H 4.25 . 1 524 59 PRO CB C 32.5 . 1 525 59 PRO HB2 H 1.62 . 2 526 59 PRO HB3 H 1.43 . 2 527 59 PRO CG C 27.3 . 1 528 59 PRO HG2 H 1.45 . 2 529 59 PRO HG3 H 1.16 . 2 530 59 PRO HD2 H 1.86 . 2 531 59 PRO HD3 H 1.76 . 2 532 59 PRO C C 176.2 . 1 533 60 LYS N N 118.0 . 1 534 60 LYS H H 8.82 . 1 535 60 LYS CA C 56.4 . 1 536 60 LYS HA H 4.37 . 1 537 60 LYS CB C 34.6 . 1 538 60 LYS HB3 H 1.85 . 2 539 60 LYS CG C 25.0 . 1 540 60 LYS HG3 H 1.45 . 2 541 60 LYS CD C 28.7 . 1 542 60 LYS HD3 H 1.57 . 2 543 60 LYS CE C 42.5 . 1 544 60 LYS HE3 H 2.92 . 2 545 60 LYS C C 177.0 . 1 546 61 THR N N 108.5 . 1 547 61 THR H H 7.43 . 1 548 61 THR CA C 59.4 . 1 549 61 THR HA H 4.71 . 1 550 61 THR CB C 72.9 . 1 551 61 THR HB H 4.37 . 1 552 61 THR HG2 H 1.12 . 1 553 61 THR CG2 C 21.5 . 1 554 61 THR C C 175.4 . 1 555 62 VAL N N 120.1 . 1 556 62 VAL H H 8.76 . 1 557 62 VAL CA C 66.5 . 1 558 62 VAL HA H 3.44 . 1 559 62 VAL CB C 32.5 . 1 560 62 VAL HB H 2.07 . 1 561 62 VAL HG1 H 0.67 . 2 562 62 VAL HG2 H 0.94 . 2 563 62 VAL CG1 C 22.5 . 1 564 62 VAL CG2 C 22.4 . 1 565 62 VAL C C 178.4 . 1 566 63 LYS N N 119.3 . 1 567 63 LYS H H 7.83 . 1 568 63 LYS CA C 58.6 . 1 569 63 LYS HA H 4.10 . 1 570 63 LYS CB C 32.6 . 1 571 63 LYS HB3 H 1.79 . 2 572 63 LYS CG C 25.4 . 1 573 63 LYS HG3 H 1.78 . 2 574 63 LYS CD C 30.3 . 1 575 63 LYS HD3 H 1.91 . 2 576 63 LYS CE C 43.4 . 1 577 63 LYS HE3 H 3.28 . 2 578 63 LYS C C 177.1 . 1 579 64 GLU N N 116.1 . 1 580 64 GLU H H 7.40 . 1 581 64 GLU CA C 57.0 . 1 582 64 GLU HA H 4.26 . 1 583 64 GLU CB C 31.8 . 1 584 64 GLU HB2 H 2.35 . 2 585 64 GLU HB3 H 2.02 . 2 586 64 GLU CG C 37.7 . 1 587 64 GLU HG2 H 2.30 . 2 588 64 GLU HG3 H 2.03 . 2 589 64 GLU C C 174.8 . 1 590 65 VAL N N 118.6 . 1 591 65 VAL H H 7.57 . 1 592 65 VAL CA C 62.7 . 1 593 65 VAL HA H 4.18 . 1 594 65 VAL CB C 34.3 . 1 595 65 VAL HB H 2.10 . 1 596 65 VAL HG1 H 0.70 . 2 597 65 VAL HG2 H 0.73 . 2 598 65 VAL CG1 C 21.2 . 1 599 65 VAL CG2 C 23.2 . 1 600 65 VAL C C 173.6 . 1 601 66 LYS N N 129.9 . 1 602 66 LYS H H 9.07 . 1 603 66 LYS CA C 55.0 . 1 604 66 LYS HA H 4.42 . 1 605 66 LYS CB C 34.5 . 1 606 66 LYS HB2 H 1.84 . 2 607 66 LYS HB3 H 1.66 . 2 608 66 LYS HG3 H 0.74 . 2 609 66 LYS C C 174.7 . 1 610 67 LEU N N 123.7 . 1 611 67 LEU H H 8.24 . 1 612 67 LEU CA C 52.9 . 1 613 67 LEU HA H 5.57 . 1 614 67 LEU CB C 46.7 . 1 615 67 LEU HB2 H 1.21 . 2 616 67 LEU HB3 H 1.47 . 2 617 67 LEU CG C 28.0 . 1 618 67 LEU HG H 1.41 . 1 619 67 LEU HD1 H 0.90 . 2 620 67 LEU HD2 H 0.81 . 2 621 67 LEU CD1 C 26.0 . 1 622 67 LEU CD2 C 27.9 . 1 623 67 LEU C C 175.2 . 1 624 68 ILE N N 121.9 . 1 625 68 ILE H H 8.86 . 1 626 68 ILE CA C 59.5 . 1 627 68 ILE HA H 5.00 . 1 628 68 ILE CB C 41.9 . 1 629 68 ILE HB H 1.62 . 1 630 68 ILE HG2 H 0.69 . 1 631 68 ILE CG2 C 17.9 . 1 632 68 ILE CG1 C 28.3 . 1 633 68 ILE HG12 H 0.93 . 2 634 68 ILE HG13 H 1.38 . 2 635 68 ILE HD1 H 0.73 . 1 636 68 ILE CD1 C 14.0 . 1 637 68 ILE C C 176.0 . 1 638 69 SER N N 120.0 . 1 639 69 SER H H 8.79 . 1 640 69 SER CA C 56.8 . 1 641 69 SER HA H 4.98 . 1 642 69 SER CB C 65.5 . 1 643 69 SER HB2 H 3.55 . 2 644 69 SER HB3 H 3.71 . 2 645 69 SER C C 175.1 . 1 646 70 ALA N N 134.6 . 1 647 70 ALA H H 9.49 . 1 648 70 ALA CA C 53.3 . 1 649 70 ALA HA H 4.10 . 1 650 70 ALA HB H 1.48 . 1 651 70 ALA CB C 17.4 . 1 652 70 ALA C C 177.4 . 1 653 71 GLY N N 103.4 . 1 654 71 GLY H H 8.37 . 1 655 71 GLY CA C 45.8 . 1 656 71 GLY HA2 H 3.47 . 2 657 71 GLY HA3 H 4.14 . 2 658 71 GLY C C 173.7 . 1 659 72 LYS N N 122.1 . 1 660 72 LYS H H 7.95 . 1 661 72 LYS CA C 54.8 . 1 662 72 LYS HA H 4.58 . 1 663 72 LYS CB C 34.1 . 1 664 72 LYS HB2 H 1.50 . 2 665 72 LYS HB3 H 1.85 . 2 666 72 LYS CG C 25.1 . 1 667 72 LYS HG3 H 1.51 . 2 668 72 LYS CD C 29.2 . 1 669 72 LYS HD3 H 1.81 . 2 670 72 LYS CE C 42.4 . 1 671 72 LYS HE3 H 3.13 . 2 672 72 LYS C C 174.7 . 1 673 73 VAL N N 124.5 . 1 674 73 VAL H H 8.58 . 1 675 73 VAL CA C 62.9 . 1 676 73 VAL HA H 4.18 . 1 677 73 VAL CB C 31.8 . 1 678 73 VAL HB H 1.97 . 1 679 73 VAL HG2 H 0.95 . 2 680 73 VAL CG2 C 22.4 . 1 681 73 VAL C C 177.0 . 1 682 74 LEU N N 129.2 . 1 683 74 LEU H H 8.45 . 1 684 74 LEU CA C 56.3 . 1 685 74 LEU HA H 3.94 . 1 686 74 LEU CB C 41.9 . 1 687 74 LEU HB2 H 1.18 . 2 688 74 LEU HB3 H 1.27 . 2 689 74 LEU CG C 27.6 . 1 690 74 LEU HG H 0.72 . 1 691 74 LEU HD1 H -0.03 . 2 692 74 LEU HD2 H 0.46 . 2 693 74 LEU CD1 C 22.3 . 1 694 74 LEU CD2 C 25.5 . 1 695 74 LEU C C 176.7 . 1 696 75 GLU N N 122.5 . 1 697 75 GLU H H 8.08 . 1 698 75 GLU CA C 57.0 . 1 699 75 GLU HA H 4.26 . 1 700 75 GLU CB C 31.8 . 1 701 75 GLU HB2 H 2.19 . 2 702 75 GLU HB3 H 1.94 . 2 703 75 GLU CG C 36.6 . 1 704 75 GLU HG3 H 2.27 . 2 705 75 GLU C C 177.0 . 1 706 76 ASN N N 122.0 . 1 707 76 ASN H H 8.52 . 1 708 76 ASN CA C 56.4 . 1 709 76 ASN HA H 4.24 . 1 710 76 ASN CB C 38.3 . 1 711 76 ASN HB3 H 2.83 . 2 712 76 ASN ND2 N 110.1 . 1 713 76 ASN HD21 H 7.05 . 2 714 76 ASN HD22 H 7.63 . 2 715 76 ASN C C 175.9 . 1 716 77 SER N N 110.4 . 1 717 77 SER H H 8.15 . 1 718 77 SER CA C 59.0 . 1 719 77 SER HA H 4.49 . 1 720 77 SER CB C 64.2 . 1 721 77 SER HB2 H 3.91 . 2 722 77 SER HB3 H 3.86 . 2 723 77 SER C C 175.5 . 1 724 78 LYS N N 122.9 . 1 725 78 LYS H H 7.58 . 1 726 78 LYS CA C 56.1 . 1 727 78 LYS HA H 4.57 . 1 728 78 LYS CB C 34.2 . 1 729 78 LYS HB2 H 2.38 . 2 730 78 LYS HB3 H 2.15 . 2 731 78 LYS CG C 26.7 . 1 732 78 LYS HG2 H 1.65 . 2 733 78 LYS HG3 H 1.38 . 2 734 78 LYS CE C 42.8 . 1 735 78 LYS HE3 H 2.90 . 2 736 78 LYS C C 174.8 . 1 737 79 THR N N 108.3 . 1 738 79 THR H H 9.03 . 1 739 79 THR CA C 60.0 . 1 740 79 THR HA H 5.37 . 1 741 79 THR CB C 73.6 . 1 742 79 THR HB H 4.50 . 1 743 79 THR HG2 H 1.10 . 1 744 79 THR CG2 C 22.1 . 1 745 79 THR C C 176.3 . 1 746 80 VAL N N 119.9 . 1 747 80 VAL H H 8.58 . 1 748 80 VAL CA C 67.6 . 1 749 80 VAL HA H 3.45 . 1 750 80 VAL CB C 32.1 . 1 751 80 VAL HB H 2.27 . 1 752 80 VAL HG1 H 0.90 . 2 753 80 VAL HG2 H 0.92 . 2 754 80 VAL CG1 C 25.0 . 1 755 80 VAL CG2 C 22.4 . 1 756 80 VAL C C 177.9 . 1 757 81 LYS N N 118.9 . 1 758 81 LYS H H 8.24 . 1 759 81 LYS CA C 59.6 . 1 760 81 LYS HA H 3.70 . 1 761 81 LYS CB C 33.2 . 1 762 81 LYS HB3 H 1.67 . 2 763 81 LYS CG C 24.7 . 1 764 81 LYS HG2 H 1.28 . 2 765 81 LYS HG3 H 1.36 . 2 766 81 LYS CD C 29.6 . 1 767 81 LYS HD3 H 1.56 . 2 768 81 LYS CE C 42.8 . 1 769 81 LYS HE3 H 2.90 . 2 770 81 LYS C C 178.1 . 1 771 82 ASP N N 115.7 . 1 772 82 ASP H H 7.53 . 1 773 82 ASP CA C 57.2 . 1 774 82 ASP HA H 4.21 . 1 775 82 ASP CB C 41.2 . 1 776 82 ASP HB2 H 2.18 . 2 777 82 ASP HB3 H 2.65 . 2 778 82 ASP C C 176.4 . 1 779 83 TYR N N 116.5 . 1 780 83 TYR H H 7.66 . 1 781 83 TYR CA C 58.1 . 1 782 83 TYR HA H 4.67 . 1 783 83 TYR CB C 39.3 . 1 784 83 TYR HB2 H 2.33 . 2 785 83 TYR HB3 H 3.35 . 2 786 83 TYR HD1 H 7.05 . 1 787 83 TYR HD2 H 7.05 . 1 788 83 TYR HE1 H 6.73 . 1 789 83 TYR HE2 H 6.73 . 1 790 83 TYR CD1 C 133.6 . 1 791 83 TYR CE1 C 118.6 . 1 792 83 TYR C C 175.1 . 1 793 84 ARG N N 121.1 . 1 794 84 ARG H H 7.32 . 1 795 84 ARG CA C 56.8 . 1 796 84 ARG HA H 4.27 . 1 797 84 ARG CB C 31.5 . 1 798 84 ARG HB2 H 1.77 . 2 799 84 ARG HB3 H 1.87 . 2 800 84 ARG CG C 27.6 . 1 801 84 ARG HG2 H 1.77 . 2 802 84 ARG HG3 H 1.66 . 2 803 84 ARG CD C 43.8 . 1 804 84 ARG HD3 H 3.18 . 2 805 84 ARG C C 175.8 . 1 806 85 SER N N 120.7 . 1 807 85 SER H H 8.63 . 1 808 85 SER CA C 57.0 . 1 809 85 SER HA H 4.83 . 1 810 85 SER CB C 63.9 . 1 811 85 SER HB2 H 3.86 . 2 812 85 SER HB3 H 4.05 . 2 813 85 SER C C 173.8 . 1 814 86 PRO CD C 51.3 . 1 815 86 PRO CA C 64.2 . 1 816 86 PRO HA H 4.41 . 1 817 86 PRO CB C 32.2 . 1 818 86 PRO HB2 H 1.98 . 2 819 86 PRO HB3 H 2.32 . 2 820 86 PRO CG C 27.6 . 1 821 86 PRO HG3 H 2.04 . 2 822 86 PRO HD2 H 3.88 . 2 823 86 PRO HD3 H 3.82 . 2 824 86 PRO C C 177.4 . 1 825 87 VAL N N 116.6 . 1 826 87 VAL H H 7.79 . 1 827 87 VAL CA C 62.9 . 1 828 87 VAL HA H 4.15 . 1 829 87 VAL CB C 32.9 . 1 830 87 VAL HB H 2.12 . 1 831 87 VAL HG2 H 0.90 . 2 832 87 VAL CG2 C 20.5 . 1 833 87 VAL C C 176.6 . 1 834 88 SER N N 118.4 . 1 835 88 SER H H 8.12 . 1 836 88 SER CA C 59.1 . 1 837 88 SER HA H 4.39 . 1 838 88 SER CB C 64.2 . 1 839 88 SER HB2 H 4.14 . 2 840 88 SER HB3 H 3.86 . 2 841 88 SER C C 174.4 . 1 842 89 ASN N N 120.1 . 1 843 89 ASN H H 8.28 . 1 844 89 ASN CA C 53.8 . 1 845 89 ASN HA H 4.69 . 1 846 89 ASN CB C 38.6 . 1 847 89 ASN HB3 H 2.81 . 2 848 89 ASN ND2 N 113.0 . 1 849 89 ASN HD21 H 7.64 . 2 850 89 ASN HD22 H 6.87 . 2 851 89 ASN C C 175.2 . 1 852 90 LEU N N 121.8 . 1 853 90 LEU H H 7.88 . 1 854 90 LEU CA C 55.4 . 1 855 90 LEU HA H 4.28 . 1 856 90 LEU CB C 42.5 . 1 857 90 LEU HB2 H 1.61 . 2 858 90 LEU HB3 H 1.55 . 2 859 90 LEU CG C 27.2 . 1 860 90 LEU HG H 1.44 . 1 861 90 LEU HD2 H 0.87 . 2 862 90 LEU CD1 C 25.0 . 1 863 90 LEU CD2 C 23.4 . 1 864 90 LEU C C 177.4 . 1 865 91 ALA N N 124.6 . 1 866 91 ALA H H 8.30 . 1 867 91 ALA CA C 53.4 . 1 868 91 ALA HA H 4.38 . 1 869 91 ALA HB H 1.42 . 1 870 91 ALA CB C 19.0 . 1 871 91 ALA C C 178.6 . 1 872 92 GLY N N 109.5 . 1 873 92 GLY H H 8.47 . 1 874 92 GLY CA C 45.8 . 1 875 92 GLY HA2 H 3.99 . 2 876 92 GLY HA3 H 3.83 . 2 877 92 GLY C C 174.1 . 1 878 93 ALA N N 123.3 . 1 879 93 ALA H H 7.80 . 1 880 93 ALA CA C 52.9 . 1 881 93 ALA HA H 4.31 . 1 882 93 ALA HB H 1.40 . 1 883 93 ALA CB C 19.9 . 1 884 93 ALA C C 177.5 . 1 885 94 VAL N N 121.5 . 1 886 94 VAL H H 8.22 . 1 887 94 VAL CA C 61.7 . 1 888 94 VAL HA H 4.27 . 1 889 94 VAL CB C 34.0 . 1 890 94 VAL HB H 1.86 . 1 891 94 VAL HG1 H 0.82 . 2 892 94 VAL HG2 H 0.69 . 2 893 94 VAL CG1 C 21.5 . 1 894 94 VAL CG2 C 21.7 . 1 895 94 VAL C C 176.6 . 1 896 95 THR N N 126.6 . 1 897 95 THR H H 8.78 . 1 898 95 THR CA C 63.2 . 1 899 95 THR HA H 4.40 . 1 900 95 THR CB C 70.7 . 1 901 95 THR HB H 4.00 . 1 902 95 THR HG2 H 1.08 . 1 903 95 THR CG2 C 21.5 . 1 904 95 THR C C 173.1 . 1 905 96 THR N N 124.9 . 1 906 96 THR H H 8.94 . 1 907 96 THR CA C 62.6 . 1 908 96 THR HA H 4.85 . 1 909 96 THR CB C 69.4 . 1 910 96 THR HB H 3.92 . 1 911 96 THR HG2 H 0.70 . 1 912 96 THR CG2 C 21.5 . 1 913 96 THR C C 174.5 . 1 914 97 MET N N 127.5 . 1 915 97 MET H H 8.96 . 1 916 97 MET CA C 54.9 . 1 917 97 MET HA H 4.97 . 1 918 97 MET CB C 34.5 . 1 919 97 MET HB3 H 1.67 . 2 920 97 MET CG C 34.1 . 1 921 97 MET HG2 H 2.28 . 2 922 97 MET HG3 H 2.21 . 2 923 97 MET CE C 17.1 . 1 924 97 MET C C 174.2 . 1 925 98 HIS N N 124.7 . 1 926 98 HIS H H 9.47 . 1 927 98 HIS CA C 57.9 . 1 928 98 HIS HA H 4.95 . 1 929 98 HIS CB C 32.1 . 1 930 98 HIS HB2 H 2.91 . 2 931 98 HIS HB3 H 3.15 . 2 932 98 HIS C C 174.8 . 1 933 99 VAL N N 121.5 . 1 934 99 VAL H H 8.31 . 1 935 99 VAL CA C 61.5 . 1 936 99 VAL HA H 4.70 . 1 937 99 VAL CB C 34.1 . 1 938 99 VAL HB H 2.18 . 1 939 99 VAL HG1 H 1.01 . 2 940 99 VAL HG2 H 0.96 . 2 941 99 VAL CG1 C 23.1 . 1 942 99 VAL CG2 C 22.8 . 1 943 99 VAL C C 176.0 . 1 944 100 ILE N N 131.8 . 1 945 100 ILE H H 9.25 . 1 946 100 ILE CA C 60.0 . 1 947 100 ILE HA H 4.47 . 1 948 100 ILE CB C 40.6 . 1 949 100 ILE HB H 1.66 . 1 950 100 ILE HG2 H 0.86 . 1 951 100 ILE CG2 C 17.6 . 1 952 100 ILE CG1 C 28.0 . 1 953 100 ILE HG12 H 1.22 . 2 954 100 ILE HG13 H 1.40 . 2 955 100 ILE HD1 H 0.79 . 1 956 100 ILE CD1 C 12.7 . 1 957 100 ILE C C 174.5 . 1 958 101 ILE N N 127.8 . 1 959 101 ILE H H 8.74 . 1 960 101 ILE CA C 57.7 . 1 961 101 ILE HA H 4.94 . 1 962 101 ILE CB C 36.2 . 1 963 101 ILE HB H 2.07 . 1 964 101 ILE HG2 H 0.70 . 1 965 101 ILE CG2 C 17.9 . 1 966 101 ILE CG1 C 27.6 . 1 967 101 ILE HG12 H 1.62 . 2 968 101 ILE HG13 H 1.28 . 2 969 101 ILE HD1 H 0.56 . 1 970 101 ILE CD1 C 10.9 . 1 971 101 ILE C C 176.4 . 1 972 102 GLN N N 128.6 . 1 973 102 GLN H H 8.91 . 1 974 102 GLN CA C 54.8 . 1 975 102 GLN HA H 4.47 . 1 976 102 GLN CB C 30.7 . 1 977 102 GLN HB3 H 1.91 . 2 978 102 GLN CG C 33.9 . 1 979 102 GLN HG2 H 2.17 . 2 980 102 GLN HG3 H 2.22 . 2 981 102 GLN CD C 179.6 . 1 982 102 GLN NE2 N 111.7 . 1 983 102 GLN HE21 H 6.82 . 2 984 102 GLN HE22 H 7.31 . 2 985 102 GLN C C 174.3 . 1 986 103 ALA N N 127.9 . 1 987 103 ALA H H 8.35 . 1 988 103 ALA CA C 50.6 . 1 989 103 ALA HA H 4.54 . 1 990 103 ALA HB H 1.30 . 1 991 103 ALA CB C 18.2 . 1 992 103 ALA C C 175.7 . 1 993 104 PRO CD C 50.6 . 1 994 104 PRO CA C 63.2 . 1 995 104 PRO HA H 4.40 . 1 996 104 PRO CB C 32.2 . 1 997 104 PRO HB2 H 1.85 . 2 998 104 PRO HB3 H 2.18 . 2 999 104 PRO CG C 28.0 . 1 1000 104 PRO HG2 H 2.16 . 2 1001 104 PRO HG3 H 1.97 . 2 1002 104 PRO HD2 H 3.58 . 2 1003 104 PRO HD3 H 3.75 . 2 1004 104 PRO C C 176.9 . 1 1005 105 VAL N N 121.1 . 1 1006 105 VAL H H 8.22 . 1 1007 105 VAL CA C 62.6 . 1 1008 105 VAL HA H 4.12 . 1 1009 105 VAL CB C 33.1 . 1 1010 105 VAL HB H 2.03 . 1 1011 105 VAL HG1 H 0.94 . 2 1012 105 VAL HG2 H 0.92 . 2 1013 105 VAL CG2 C 20.8 . 1 1014 105 VAL C C 176.5 . 1 1015 106 THR N N 119.0 . 1 1016 106 THR H H 8.25 . 1 1017 106 THR CA C 62.0 . 1 1018 106 THR HA H 4.29 . 1 1019 106 THR CB C 70.0 . 1 1020 106 THR HB H 4.16 . 1 1021 106 THR HG2 H 1.17 . 1 1022 106 THR CG2 C 21.8 . 1 1023 106 THR C C 174.5 . 1 1024 107 GLU N N 124.2 . 1 1025 107 GLU H H 8.46 . 1 1026 107 GLU CA C 56.8 . 1 1027 107 GLU HA H 4.25 . 1 1028 107 GLU CB C 30.6 . 1 1029 107 GLU HB3 H 2.02 . 2 1030 107 GLU CG C 36.7 . 1 1031 107 GLU HG3 H 2.26 . 2 1032 107 GLU C C 176.6 . 1 1033 108 LYS N N 122.8 . 1 1034 108 LYS H H 8.36 . 1 1035 108 LYS CA C 56.8 . 1 1036 108 LYS HA H 4.24 . 1 1037 108 LYS CB C 33.2 . 1 1038 108 LYS HB2 H 1.99 . 2 1039 108 LYS HB3 H 1.79 . 2 1040 108 LYS CG C 29.2 . 1 1041 108 LYS HG3 H 1.82 . 2 1042 108 LYS CD C 29.6 . 1 1043 108 LYS HD3 H 1.50 . 2 1044 108 LYS CE C 42.4 . 1 1045 108 LYS HE3 H 3.13 . 2 1046 108 LYS C C 176.7 . 1 1047 109 GLU N N 121.9 . 1 1048 109 GLU H H 8.35 . 1 1049 109 GLU CA C 57.0 . 1 1050 109 GLU HA H 4.23 . 1 1051 109 GLU CB C 30.5 . 1 1052 109 GLU HB2 H 1.81 . 2 1053 109 GLU HB3 H 1.96 . 2 1054 109 GLU CG C 36.7 . 1 1055 109 GLU HG3 H 2.23 . 2 1056 109 GLU C C 176.4 . 1 1057 110 LYS N N 123.4 . 1 1058 110 LYS H H 8.33 . 1 1059 110 LYS CA C 56.4 . 1 1060 110 LYS HA H 4.13 . 1 1061 110 LYS CB C 33.0 . 1 1062 110 LYS HB3 H 1.71 . 2 1063 110 LYS CG C 21.2 . 1 1064 110 LYS CD C 29.7 . 1 1065 110 LYS CE C 42.4 . 1 1066 110 LYS C C 176.3 . 1 1067 111 LYS N N 124.0 . 1 1068 111 LYS H H 8.29 . 1 1069 111 LYS CA C 54.2 . 1 1070 111 LYS CB C 32.9 . 1 1071 111 LYS C C 174.5 . 1 1072 112 PRO CD C 51.2 . 1 1073 112 PRO CA C 63.3 . 1 1074 112 PRO HA H 4.41 . 1 1075 112 PRO CB C 32.4 . 1 1076 112 PRO CG C 27.8 . 1 1077 112 PRO C C 177.0 . 1 1078 113 LYS N N 122.2 . 1 1079 113 LYS H H 8.48 . 1 1080 113 LYS CA C 56.8 . 1 1081 113 LYS HA H 4.24 . 1 1082 113 LYS CB C 33.5 . 1 1083 113 LYS CG C 25.1 . 1 1084 113 LYS CD C 29.7 . 1 1085 113 LYS CE C 42.4 . 1 1086 113 LYS C C 177.2 . 1 1087 114 GLY N N 110.1 . 1 1088 114 GLY H H 8.32 . 1 1089 114 GLY CA C 45.0 . 1 1090 114 GLY HA2 H 4.24 . 2 1091 114 GLY HA3 H 3.86 . 2 1092 114 GLY C C 173.3 . 1 1093 115 ASP N N 122.2 . 1 1094 115 ASP H H 8.26 . 1 1095 115 ASP CA C 52.2 . 1 1096 115 ASP HA H 4.86 . 1 1097 115 ASP CB C 41.8 . 1 1098 115 ASP HB2 H 2.54 . 2 1099 115 ASP HB3 H 2.73 . 2 1100 115 ASP C C 173.3 . 1 1101 116 PRO CD C 50.9 . 1 1102 116 PRO CA C 63.8 . 1 1103 116 PRO HA H 4.41 . 1 1104 116 PRO CB C 32.5 . 1 1105 116 PRO HB2 H 1.93 . 2 1106 116 PRO HB3 H 2.30 . 2 1107 116 PRO CG C 27.6 . 1 1108 116 PRO HG2 H 2.02 . 2 1109 116 PRO HG3 H 1.96 . 2 1110 116 PRO HD2 H 3.88 . 2 1111 116 PRO HD3 H 3.82 . 2 1112 116 PRO C C 177.5 . 1 1113 117 LYS N N 120.0 . 1 1114 117 LYS H H 8.42 . 1 1115 117 LYS CA C 57.1 . 1 1116 117 LYS CB C 32.7 . 1 1117 117 LYS CG C 25.2 . 1 1118 117 LYS CD C 29.6 . 1 1119 117 LYS CE C 42.4 . 1 1120 117 LYS C C 177.1 . 1 1121 118 MET N N 119.9 . 1 1122 118 MET H H 8.06 . 1 1123 118 MET CB C 33.0 . 1 1124 118 MET CG C 32.3 . 1 1125 118 MET CE C 19.6 . 1 1126 118 MET C C 176.0 . 1 1127 119 ASN N N 120.1 . 1 1128 119 ASN H H 8.26 . 1 1129 119 ASN CA C 53.6 . 1 1130 119 ASN CB C 39.4 . 1 1131 119 ASN CG C 177.1 . 1 1132 119 ASN ND2 N 112.2 . 1 1133 119 ASN HD21 H 6.88 . 2 1134 119 ASN HD22 H 7.57 . 2 1135 119 ASN C C 174.9 . 1 1136 120 LYS N N 122.0 . 1 1137 120 LYS H H 8.27 . 1 1138 120 LYS CA C 56.8 . 1 1139 120 LYS CB C 33.4 . 1 1140 121 CYS N N 125.0 . 1 1141 121 CYS H H 8.01 . 1 1142 121 CYS CA C 56.3 . 1 1143 121 CYS CB C 31.0 . 1 1144 121 CYS C C 174.7 . 1 1145 122 VAL N N 122.7 . 1 1146 122 VAL H H 8.10 . 1 1147 122 VAL CA C 62.7 . 1 1148 122 VAL CB C 32.9 . 1 1149 122 VAL CG2 C 21.3 . 1 1150 122 VAL C C 174.6 . 1 1151 123 CYS N N 123.7 . 1 1152 123 CYS H H 8.45 . 1 1153 123 CYS CA C 58.9 . 1 1154 123 CYS CB C 28.4 . 1 1155 123 CYS C C 177.6 . 1 1156 124 SER N N 119.6 . 1 1157 124 SER H H 8.44 . 1 1158 124 SER CA C 58.7 . 1 1159 124 SER CB C 64.3 . 1 1160 124 SER C C 173.5 . 1 1161 125 VAL CA C 62.8 . 1 1162 125 VAL CB C 33.6 . 1 1163 125 VAL CG2 C 21.1 . 1 1164 125 VAL C C 176.1 . 1 1165 126 MET N N 125.5 . 1 1166 126 MET H H 8.34 . 1 1167 126 MET CA C 56.9 . 1 1168 126 MET CB C 33.5 . 1 1169 126 MET C C 176.0 . 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID 8520220 _Citation_full ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR. 1995 Nov;6(3):277-93. ; save_ save_ref_2 _Saveframe_category citation _PubMed_ID . _Citation_full ; Bartels, C., Xia, T.-H., Billeter, M., Guntert, P. and Wuthrich, K. (1995) J. Biomol. NMR, 6, 1-10. ; save_ save_ref_3 _Saveframe_category citation _PubMed_ID . _Citation_full ; Bartels, C., Guntert, P., Billeter, M. and Wuthrich, K. (1997) GARANT-A general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra. J. Comp. Chem. 18, 139-149. ; save_ save_ref_4 _Saveframe_category citation _PubMed_ID 10212987 _Citation_full ; Cornilescu G, Delaglio F, Bax A. Protein backbone angle restraints from searching a database for chemical shift and sequence homology. J Biomol NMR. 1999 Mar;13(3):289-302. ; save_ save_ref_5 _Saveframe_category citation _PubMed_ID 12051947 _Citation_full ; Herrmann T, Guntert P, Wuthrich K. Protein NMR structure determination with automated NOE assignment using the new software CANDID and the torsion angle dynamics algorithm DYANA. J Mol Biol. 2002 May 24;319(1):209-27. ; save_ save_ref_6 _Saveframe_category citation _PubMed_ID 12565051 _Citation_full ; Schwieters CD, Kuszewski JJ, Tjandra N, Marius Clore G. The Xplor-NIH NMR molecular structure determination package. J Magn Reson. 2003 Jan;160(1):65-73. ; save_