data_30047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ras Binding Domain (RBD) of B-Raf ; _BMRB_accession_number 30047 _BMRB_flat_file_name bmr30047.str _Entry_type original _Submission_date 2016-03-29 _Accession_date 2016-03-29 _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 Dutta K. . . 2 'Vasquez-Del Carpio' R. . . 3 Aggarwal A. K. . 4 Reddy E. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 "13C chemical shifts" 365 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-30 original BMRB . stop_ _Original_release_date 2016-09-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27104980 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Athuluri-Divakar S. K. . 2 'Vasquez-Del Carpio' R. . . 3 Dutta K. . . 4 Baker S. J. . 5 Cosenza S. C. . 6 Basu I. . . 7 Gupta Y. K. . 8 Reddy M. V. . 9 Ueno L. . . 10 Hart J. R. . 11 Vogt P. K. . 12 Mulholland D. . . 13 Guha C. . . 14 Aggarwal A. K. . 15 Reddy E. P. . stop_ _Journal_abbreviation Cell _Journal_volume 165 _Journal_issue 3 _Journal_ISSN 1097-4172 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 643 _Page_last 655 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Serine/threonine-protein kinase B-raf (E.C.2.7.11.1)' _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 10311.078 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSLEVLFQGPSPQKPIVRVF LPNKQRTVVPARCGVTVRDS LKKALMMRGLIPECCAVYRI QDGEKKPIGWDTDISWLTGE ELHVEVLENVPL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 141 GLY 2 142 SER 3 143 LEU 4 144 GLU 5 145 VAL 6 146 LEU 7 147 PHE 8 148 GLN 9 149 GLY 10 150 PRO 11 151 SER 12 152 PRO 13 153 GLN 14 154 LYS 15 155 PRO 16 156 ILE 17 157 VAL 18 158 ARG 19 159 VAL 20 160 PHE 21 161 LEU 22 162 PRO 23 163 ASN 24 164 LYS 25 165 GLN 26 166 ARG 27 167 THR 28 168 VAL 29 169 VAL 30 170 PRO 31 171 ALA 32 172 ARG 33 173 CYS 34 174 GLY 35 175 VAL 36 176 THR 37 177 VAL 38 178 ARG 39 179 ASP 40 180 SER 41 181 LEU 42 182 LYS 43 183 LYS 44 184 ALA 45 185 LEU 46 186 MET 47 187 MET 48 188 ARG 49 189 GLY 50 190 LEU 51 191 ILE 52 192 PRO 53 193 GLU 54 194 CYS 55 195 CYS 56 196 ALA 57 197 VAL 58 198 TYR 59 199 ARG 60 200 ILE 61 201 GLN 62 202 ASP 63 203 GLY 64 204 GLU 65 205 LYS 66 206 LYS 67 207 PRO 68 208 ILE 69 209 GLY 70 210 TRP 71 211 ASP 72 212 THR 73 213 ASP 74 214 ILE 75 215 SER 76 216 TRP 77 217 LEU 78 218 THR 79 219 GLY 80 220 GLU 81 221 GLU 82 222 LEU 83 223 HIS 84 224 VAL 85 225 GLU 86 226 VAL 87 227 LEU 88 228 GLU 89 229 ASN 90 230 VAL 91 231 PRO 92 232 LEU 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'BRAF, BRAF1, RAFB1' 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 'BL21 DE3 pLysS' pET29a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '200 uM [U-99% 15N] B-RAF RBD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM '[U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '200 uM [U-99% 13C; U-99% 15N] B-RAF RBD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 200 uM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_Hn(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hn(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 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' 0.2 . M pH 7.4 . pH pressure 1 . atm temperature 298 . 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 water C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 water H 1 protons ppm 4.75 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D Hn(CA)CO' '3D HNCA' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 150 10 PRO HA H 4.5377 0.03 1 2 150 10 PRO HB2 H 2.3110 0.03 2 3 150 10 PRO HB3 H 1.9798 0.03 2 4 150 10 PRO HD2 H 3.5800 0.03 2 5 150 10 PRO CA C 63.0233 0.6 1 6 151 11 SER HA H 4.7740 0.03 1 7 151 11 SER HB2 H 3.8390 0.03 2 8 151 11 SER HB3 H 3.7420 0.03 2 9 151 11 SER CA C 56.4150 0.6 1 10 152 12 PRO HA H 4.4520 0.03 1 11 152 12 PRO HB2 H 2.3120 0.03 2 12 152 12 PRO HB3 H 1.9130 0.03 2 13 152 12 PRO HG2 H 2.0360 0.03 2 14 152 12 PRO HG3 H 2.0360 0.03 2 15 152 12 PRO HD2 H 3.8390 0.03 2 16 152 12 PRO HD3 H 3.7250 0.03 2 17 152 12 PRO C C 176.8381 0.6 1 18 152 12 PRO CA C 63.3106 0.6 1 19 152 12 PRO CB C 32.1820 0.6 1 20 152 12 PRO CG C 27.5740 0.6 1 21 152 12 PRO CD C 50.8920 0.6 1 22 153 13 GLN H H 8.4254 0.03 1 23 153 13 GLN HA H 4.3000 0.03 1 24 153 13 GLN HB2 H 2.0810 0.03 2 25 153 13 GLN HB3 H 1.9720 0.03 2 26 153 13 GLN HG2 H 2.3890 0.03 2 27 153 13 GLN HG3 H 2.3890 0.03 2 28 153 13 GLN C C 175.8860 0.6 1 29 153 13 GLN CA C 55.7754 0.6 1 30 153 13 GLN CB C 29.7226 0.6 1 31 153 13 GLN CG C 33.9390 0.6 1 32 153 13 GLN N N 120.8409 0.3 1 33 154 14 LYS H H 8.3387 0.03 1 34 154 14 LYS HA H 4.5800 0.03 1 35 154 14 LYS HB2 H 1.8390 0.03 2 36 154 14 LYS HB3 H 1.7040 0.03 2 37 154 14 LYS HG2 H 1.5160 0.03 2 38 154 14 LYS HG3 H 1.4090 0.03 2 39 154 14 LYS HD2 H 1.6960 0.03 2 40 154 14 LYS HD3 H 1.6960 0.03 2 41 154 14 LYS HE2 H 2.9790 0.03 2 42 154 14 LYS C C 174.7464 0.6 1 43 154 14 LYS CA C 54.3284 0.6 1 44 154 14 LYS CB C 32.3484 0.6 1 45 154 14 LYS CG C 24.5420 0.6 1 46 154 14 LYS CD C 28.9500 0.6 1 47 154 14 LYS CE C 41.9300 0.6 1 48 154 14 LYS N N 124.1354 0.3 1 49 155 15 PRO HA H 4.6030 0.03 1 50 155 15 PRO HB2 H 2.2030 0.03 2 51 155 15 PRO HB3 H 2.1820 0.03 2 52 155 15 PRO HG2 H 2.1871 0.03 2 53 155 15 PRO HG3 H 2.0940 0.03 2 54 155 15 PRO HD2 H 3.7760 0.03 2 55 155 15 PRO HD3 H 3.6860 0.03 2 56 155 15 PRO C C 176.7559 0.6 1 57 155 15 PRO CA C 62.9827 0.6 1 58 155 15 PRO CB C 31.3822 0.6 1 59 155 15 PRO CG C 27.6860 0.6 1 60 155 15 PRO CD C 50.6440 0.6 1 61 156 16 ILE H H 8.4022 0.03 1 62 156 16 ILE HA H 5.0940 0.03 1 63 156 16 ILE HB H 1.7730 0.03 1 64 156 16 ILE HG12 H 1.3470 0.03 2 65 156 16 ILE HG13 H 1.0620 0.03 2 66 156 16 ILE HG2 H 0.7482 0.03 1 67 156 16 ILE HD1 H 0.7550 0.03 1 68 156 16 ILE C C 175.2742 0.6 1 69 156 16 ILE CA C 59.4770 0.6 1 70 156 16 ILE CB C 44.2834 0.6 1 71 156 16 ILE CG1 C 25.9330 0.6 1 72 156 16 ILE CG2 C 19.5720 0.6 1 73 156 16 ILE CD1 C 14.1780 0.6 1 74 156 16 ILE N N 120.1512 0.3 1 75 157 17 VAL H H 8.8260 0.03 1 76 157 17 VAL HA H 4.2850 0.03 1 77 157 17 VAL HB H 1.7180 0.03 1 78 157 17 VAL HG1 H 0.7970 0.03 2 79 157 17 VAL HG2 H 0.7970 0.03 2 80 157 17 VAL C C 174.9344 0.6 1 81 157 17 VAL CA C 62.0646 0.6 1 82 157 17 VAL CB C 35.0454 0.6 1 83 157 17 VAL CG1 C 21.9960 0.6 2 84 157 17 VAL CG2 C 21.9960 0.6 2 85 157 17 VAL N N 120.6168 0.3 1 86 158 18 ARG H H 8.1469 0.03 1 87 158 18 ARG HA H 4.5530 0.03 1 88 158 18 ARG HB2 H 1.7820 0.03 2 89 158 18 ARG HB3 H 1.7510 0.03 2 90 158 18 ARG HG2 H 1.5990 0.03 2 91 158 18 ARG HG3 H 1.4680 0.03 2 92 158 18 ARG HD2 H 3.1760 0.03 2 93 158 18 ARG HD3 H 3.1760 0.03 2 94 158 18 ARG C C 174.3159 0.6 1 95 158 18 ARG CA C 56.3329 0.6 1 96 158 18 ARG CB C 31.5750 0.6 1 97 158 18 ARG CG C 27.8940 0.6 1 98 158 18 ARG CD C 43.4480 0.6 1 99 158 18 ARG N N 126.2069 0.3 1 100 159 19 VAL H H 8.4647 0.03 1 101 159 19 VAL HA H 4.7370 0.03 1 102 159 19 VAL HB H 1.6910 0.03 1 103 159 19 VAL HG1 H 0.7340 0.03 2 104 159 19 VAL HG2 H 0.6560 0.03 2 105 159 19 VAL C C 174.2736 0.6 1 106 159 19 VAL CA C 60.8424 0.6 1 107 159 19 VAL CB C 34.1709 0.6 1 108 159 19 VAL CG1 C 21.6950 0.6 2 109 159 19 VAL CG2 C 21.6950 0.6 2 110 159 19 VAL N N 122.3809 0.3 1 111 160 20 PHE H H 9.2715 0.03 1 112 160 20 PHE HA H 4.6810 0.03 1 113 160 20 PHE HB2 H 2.9850 0.03 2 114 160 20 PHE HB3 H 2.5840 0.03 2 115 160 20 PHE HD1 H 6.8640 0.03 3 116 160 20 PHE HE1 H 7.1169 0.03 3 117 160 20 PHE HZ H 7.1951 0.03 1 118 160 20 PHE C C 174.6095 0.6 1 119 160 20 PHE CA C 57.6694 0.6 1 120 160 20 PHE CB C 39.6800 0.6 1 121 160 20 PHE CD1 C 131.6684 0.6 3 122 160 20 PHE CE1 C 130.6338 0.6 3 123 160 20 PHE CZ C 129.2046 0.6 1 124 160 20 PHE N N 128.3501 0.3 1 125 161 21 LEU H H 8.4794 0.03 1 126 161 21 LEU HA H 4.6800 0.03 1 127 161 21 LEU HB2 H 1.5320 0.03 2 128 161 21 LEU HG H 1.4644 0.03 1 129 161 21 LEU HD1 H 0.6470 0.03 2 130 161 21 LEU HD2 H 0.7176 0.03 2 131 161 21 LEU C C 174.4484 0.6 1 132 161 21 LEU CA C 53.1271 0.6 1 133 161 21 LEU CB C 41.7881 0.6 1 134 161 21 LEU CG C 27.1223 0.6 1 135 161 21 LEU CD1 C 25.3417 0.6 2 136 161 21 LEU CD2 C 23.6780 0.6 2 137 161 21 LEU N N 123.9140 0.3 1 138 162 22 PRO HA H 4.6325 0.03 1 139 162 22 PRO HB2 H 2.5610 0.03 2 140 162 22 PRO HB3 H 1.8490 0.03 2 141 162 22 PRO HG2 H 2.0372 0.03 2 142 162 22 PRO HG3 H 1.9690 0.03 2 143 162 22 PRO HD2 H 3.6241 0.03 2 144 162 22 PRO HD3 H 3.4180 0.03 2 145 162 22 PRO CA C 63.8474 0.6 1 146 162 22 PRO CB C 31.9800 0.6 1 147 162 22 PRO CG C 28.2650 0.6 1 148 162 22 PRO CD C 50.2750 0.6 1 149 163 23 ASN HA H 4.4740 0.03 1 150 163 23 ASN HB2 H 2.9940 0.03 2 151 163 23 ASN HB3 H 2.9940 0.03 2 152 163 23 ASN HD21 H 7.5697 0.03 2 153 163 23 ASN HD22 H 6.8607 0.03 2 154 163 23 ASN C C 174.9523 0.6 1 155 163 23 ASN CA C 53.9291 0.6 1 156 163 23 ASN CB C 37.1122 0.6 1 157 163 23 ASN ND2 N 112.1918 0.3 1 158 164 24 LYS H H 8.7374 0.03 1 159 164 24 LYS HA H 3.9820 0.03 1 160 164 24 LYS HB2 H 2.0950 0.03 2 161 164 24 LYS HB3 H 2.1130 0.03 2 162 164 24 LYS HG2 H 1.4270 0.03 2 163 164 24 LYS HG3 H 1.4270 0.03 2 164 164 24 LYS HD2 H 1.7180 0.03 2 165 164 24 LYS HD3 H 1.7180 0.03 2 166 164 24 LYS HE2 H 3.0200 0.03 2 167 164 24 LYS HE3 H 3.0200 0.03 2 168 164 24 LYS C C 175.9292 0.6 1 169 164 24 LYS CA C 57.5983 0.6 1 170 164 24 LYS CB C 29.2408 0.6 1 171 164 24 LYS CG C 25.5650 0.6 1 172 164 24 LYS CD C 29.3220 0.6 1 173 164 24 LYS CE C 42.3900 0.6 1 174 164 24 LYS N N 111.8312 0.3 1 175 165 25 GLN H H 7.0042 0.03 1 176 165 25 GLN HA H 4.5390 0.03 1 177 165 25 GLN HB2 H 2.0270 0.03 2 178 165 25 GLN HB3 H 1.8890 0.03 2 179 165 25 GLN HG2 H 2.4380 0.03 2 180 165 25 GLN HG3 H 2.3750 0.03 2 181 165 25 GLN C C 174.9593 0.6 1 182 165 25 GLN CA C 55.0907 0.6 1 183 165 25 GLN CB C 30.4218 0.6 1 184 165 25 GLN CG C 34.2000 0.6 1 185 165 25 GLN N N 117.8548 0.3 1 186 166 26 ARG H H 8.5910 0.03 1 187 166 26 ARG HA H 5.0910 0.03 1 188 166 26 ARG HB2 H 1.7020 0.03 2 189 166 26 ARG HB3 H 1.4910 0.03 2 190 166 26 ARG HG2 H 1.2800 0.03 2 191 166 26 ARG HG3 H 1.2800 0.03 2 192 166 26 ARG HD2 H 2.9380 0.03 2 193 166 26 ARG HD3 H 2.9169 0.03 2 194 166 26 ARG C C 175.3845 0.6 1 195 166 26 ARG CA C 55.0132 0.6 1 196 166 26 ARG CB C 33.5021 0.6 1 197 166 26 ARG CG C 26.5810 0.6 1 198 166 26 ARG CD C 43.6840 0.6 1 199 166 26 ARG N N 121.2044 0.3 1 200 167 27 THR H H 8.8692 0.03 1 201 167 27 THR HA H 4.6830 0.03 1 202 167 27 THR HB H 3.9820 0.03 1 203 167 27 THR HG2 H 0.8500 0.03 1 204 167 27 THR C C 171.6289 0.6 1 205 167 27 THR CA C 60.4625 0.6 1 206 167 27 THR CB C 69.9439 0.6 1 207 167 27 THR CG2 C 18.4100 0.6 1 208 167 27 THR N N 116.2604 0.3 1 209 168 28 VAL H H 8.1880 0.03 1 210 168 28 VAL HA H 5.0200 0.03 1 211 168 28 VAL HB H 1.9170 0.03 1 212 168 28 VAL HG1 H 0.8840 0.03 2 213 168 28 VAL HG2 H 0.8467 0.03 2 214 168 28 VAL C C 175.2220 0.6 1 215 168 28 VAL CA C 60.6257 0.6 1 216 168 28 VAL CB C 35.0423 0.6 1 217 168 28 VAL CG1 C 22.3230 0.6 2 218 168 28 VAL CG2 C 20.5590 0.6 2 219 168 28 VAL N N 121.4731 0.3 1 220 169 29 VAL H H 8.6290 0.03 1 221 169 29 VAL HA H 5.0194 0.03 1 222 169 29 VAL HB H 2.2220 0.03 1 223 169 29 VAL HG1 H 0.8850 0.03 2 224 169 29 VAL HG2 H 0.6828 0.03 2 225 169 29 VAL C C 172.4553 0.6 1 226 169 29 VAL CA C 57.3541 0.6 1 227 169 29 VAL CB C 33.3872 0.6 1 228 169 29 VAL CG1 C 21.7390 0.6 2 229 169 29 VAL CG2 C 19.0369 0.6 2 230 169 29 VAL N N 118.6301 0.3 1 231 170 30 PRO HA H 4.6250 0.03 1 232 170 30 PRO HB2 H 2.3690 0.03 2 233 170 30 PRO HB3 H 1.8040 0.03 2 234 170 30 PRO HG2 H 2.0810 0.03 2 235 170 30 PRO HG3 H 2.0810 0.03 2 236 170 30 PRO HD2 H 3.8430 0.03 2 237 170 30 PRO HD3 H 3.8430 0.03 2 238 170 30 PRO C C 176.3654 0.6 1 239 170 30 PRO CA C 62.4035 0.6 1 240 170 30 PRO CB C 32.2881 0.6 1 241 170 30 PRO CG C 27.6500 0.6 1 242 170 30 PRO CD C 50.8300 0.6 1 243 171 31 ALA H H 8.1288 0.03 1 244 171 31 ALA HA H 4.3620 0.03 1 245 171 31 ALA HB H 1.0000 0.03 1 246 171 31 ALA C C 174.8220 0.6 1 247 171 31 ALA CA C 49.9947 0.6 1 248 171 31 ALA CB C 18.8964 0.6 1 249 171 31 ALA N N 127.6704 0.3 1 250 172 32 ARG H H 6.7502 0.03 1 251 172 32 ARG HA H 4.2880 0.03 1 252 172 32 ARG HB2 H 1.7450 0.03 2 253 172 32 ARG HB3 H 1.5450 0.03 2 254 172 32 ARG HG2 H 1.5950 0.03 2 255 172 32 ARG HG3 H 1.5550 0.03 2 256 172 32 ARG HD2 H 3.1960 0.03 2 257 172 32 ARG HD3 H 3.1960 0.03 2 258 172 32 ARG C C 174.1476 0.6 1 259 172 32 ARG CA C 55.2240 0.6 1 260 172 32 ARG CB C 31.8296 0.6 1 261 172 32 ARG CG C 27.3000 0.6 1 262 172 32 ARG CD C 43.5910 0.6 1 263 172 32 ARG N N 122.7292 0.3 1 264 173 33 CYS H H 8.3463 0.03 1 265 173 33 CYS HA H 4.4370 0.03 1 266 173 33 CYS HB2 H 2.9060 0.03 2 267 173 33 CYS HB3 H 2.8895 0.03 2 268 173 33 CYS C C 176.0093 0.6 1 269 173 33 CYS CA C 59.7655 0.6 1 270 173 33 CYS CB C 27.2147 0.6 1 271 173 33 CYS N N 121.3740 0.3 1 272 174 34 GLY H H 9.6484 0.03 1 273 174 34 GLY HA2 H 4.1870 0.03 2 274 174 34 GLY HA3 H 3.5820 0.03 2 275 174 34 GLY C C 173.4997 0.6 1 276 174 34 GLY CA C 45.1740 0.6 1 277 174 34 GLY N N 115.8226 0.3 1 278 175 35 VAL H H 7.4162 0.03 1 279 175 35 VAL HA H 4.4930 0.03 1 280 175 35 VAL HB H 2.0010 0.03 1 281 175 35 VAL HG1 H 1.0890 0.03 2 282 175 35 VAL HG2 H 0.7770 0.03 2 283 175 35 VAL C C 175.3577 0.6 1 284 175 35 VAL CA C 60.7991 0.6 1 285 175 35 VAL CB C 33.1325 0.6 1 286 175 35 VAL CG1 C 21.8520 0.6 2 287 175 35 VAL CG2 C 21.8520 0.6 2 288 175 35 VAL N N 122.1127 0.3 1 289 176 36 THR H H 8.8236 0.03 1 290 176 36 THR HA H 4.8140 0.03 1 291 176 36 THR HB H 4.9070 0.03 1 292 176 36 THR HG2 H 1.3350 0.03 1 293 176 36 THR C C 178.2699 0.6 1 294 176 36 THR CA C 61.4194 0.6 1 295 176 36 THR CB C 72.3824 0.6 1 296 176 36 THR CG2 C 22.3060 0.6 1 297 176 36 THR N N 116.0672 0.3 1 298 177 37 VAL H H 8.8259 0.03 1 299 177 37 VAL HA H 3.5250 0.03 1 300 177 37 VAL HB H 2.3200 0.03 1 301 177 37 VAL HG1 H 0.8330 0.03 2 302 177 37 VAL HG2 H 0.8330 0.03 2 303 177 37 VAL C C 178.0191 0.6 1 304 177 37 VAL CA C 67.9927 0.6 1 305 177 37 VAL CB C 31.6816 0.6 1 306 177 37 VAL CG1 C 22.5340 0.6 2 307 177 37 VAL CG2 C 23.4760 0.6 2 308 177 37 VAL N N 124.5972 0.3 1 309 178 38 ARG H H 8.8532 0.03 1 310 178 38 ARG HA H 4.0590 0.03 1 311 178 38 ARG HB2 H 2.1440 0.03 2 312 178 38 ARG HB3 H 1.8260 0.03 2 313 178 38 ARG HG2 H 1.2900 0.03 2 314 178 38 ARG HG3 H 1.0250 0.03 2 315 178 38 ARG HD2 H 3.1410 0.03 2 316 178 38 ARG HD3 H 3.0120 0.03 2 317 178 38 ARG C C 177.5767 0.6 1 318 178 38 ARG CA C 60.7065 0.6 1 319 178 38 ARG CB C 30.8944 0.6 1 320 178 38 ARG CG C 27.0010 0.6 1 321 178 38 ARG CD C 43.1530 0.6 1 322 178 38 ARG N N 118.8942 0.3 1 323 179 39 ASP H H 8.1428 0.03 1 324 179 39 ASP HA H 4.4540 0.03 1 325 179 39 ASP HB2 H 2.7590 0.03 2 326 179 39 ASP HB3 H 2.6410 0.03 2 327 179 39 ASP C C 179.3994 0.6 1 328 179 39 ASP CA C 57.4885 0.6 1 329 179 39 ASP CB C 40.0303 0.6 1 330 179 39 ASP N N 118.2440 0.3 1 331 180 40 SER H H 8.5287 0.03 1 332 180 40 SER HA H 4.3130 0.03 1 333 180 40 SER HB2 H 4.1780 0.03 2 334 180 40 SER HB3 H 3.7080 0.03 2 335 180 40 SER C C 175.3164 0.6 1 336 180 40 SER CA C 61.8174 0.6 1 337 180 40 SER CB C 63.4252 0.6 1 338 180 40 SER N N 116.5274 0.3 1 339 181 41 LEU H H 7.8502 0.03 1 340 181 41 LEU HA H 4.4920 0.03 1 341 181 41 LEU HB2 H 1.9170 0.03 2 342 181 41 LEU HB3 H 1.7170 0.03 2 343 181 41 LEU HG H 1.7930 0.03 1 344 181 41 LEU HD1 H 0.8426 0.03 2 345 181 41 LEU HD2 H 0.8020 0.03 2 346 181 41 LEU C C 176.9549 0.6 1 347 181 41 LEU CA C 55.3857 0.6 1 348 181 41 LEU CB C 43.2890 0.6 1 349 181 41 LEU CG C 28.7850 0.6 1 350 181 41 LEU CD1 C 24.9440 0.6 2 351 181 41 LEU CD2 C 24.9440 0.6 2 352 181 41 LEU N N 118.5036 0.3 1 353 182 42 LYS H H 7.7169 0.03 1 354 182 42 LYS HA H 3.7210 0.03 1 355 182 42 LYS HB2 H 2.0150 0.03 2 356 182 42 LYS HB3 H 1.8930 0.03 2 357 182 42 LYS HG2 H 1.4535 0.03 2 358 182 42 LYS HG3 H 1.3882 0.03 2 359 182 42 LYS HD2 H 1.6720 0.03 2 360 182 42 LYS HD3 H 1.6720 0.03 2 361 182 42 LYS HE2 H 2.9630 0.03 2 362 182 42 LYS HE3 H 2.9630 0.03 2 363 182 42 LYS C C 177.6918 0.6 1 364 182 42 LYS CA C 61.7971 0.6 1 365 182 42 LYS CB C 32.2401 0.6 1 366 182 42 LYS CG C 24.6110 0.6 1 367 182 42 LYS CD C 30.0220 0.6 1 368 182 42 LYS CE C 42.2120 0.6 1 369 182 42 LYS N N 120.0011 0.3 1 370 183 43 LYS H H 8.5760 0.03 1 371 183 43 LYS HA H 4.0760 0.03 1 372 183 43 LYS HB2 H 1.8700 0.03 2 373 183 43 LYS HB3 H 1.8700 0.03 2 374 183 43 LYS HG2 H 1.5250 0.03 2 375 183 43 LYS HG3 H 1.4140 0.03 2 376 183 43 LYS HD2 H 1.7360 0.03 2 377 183 43 LYS HD3 H 1.7360 0.03 2 378 183 43 LYS HE2 H 3.0210 0.03 2 379 183 43 LYS HE3 H 3.0210 0.03 2 380 183 43 LYS C C 178.1952 0.6 1 381 183 43 LYS CA C 60.1663 0.6 1 382 183 43 LYS CB C 31.7648 0.6 1 383 183 43 LYS CG C 25.3680 0.6 1 384 183 43 LYS CD C 29.2610 0.6 1 385 183 43 LYS CE C 42.2580 0.6 1 386 183 43 LYS N N 120.3788 0.3 1 387 184 44 ALA H H 8.3537 0.03 1 388 184 44 ALA HA H 4.0360 0.03 1 389 184 44 ALA HB H 1.3830 0.03 1 390 184 44 ALA C C 180.8680 0.6 1 391 184 44 ALA CA C 54.8043 0.6 1 392 184 44 ALA CB C 17.6193 0.6 1 393 184 44 ALA N N 122.3228 0.3 1 394 185 45 LEU H H 8.1620 0.03 1 395 185 45 LEU HA H 3.9550 0.03 1 396 185 45 LEU HB2 H 1.6900 0.03 2 397 185 45 LEU HB3 H 1.3400 0.03 2 398 185 45 LEU HG H 1.8300 0.03 1 399 185 45 LEU HD1 H 0.7466 0.03 2 400 185 45 LEU HD2 H 0.7600 0.03 2 401 185 45 LEU C C 179.3742 0.6 1 402 185 45 LEU CA C 58.2012 0.6 1 403 185 45 LEU CB C 40.2530 0.6 1 404 185 45 LEU CG C 27.6380 0.6 1 405 185 45 LEU CD1 C 25.7130 0.6 2 406 185 45 LEU CD2 C 23.7410 0.6 2 407 185 45 LEU N N 115.7195 0.3 1 408 186 46 MET H H 8.5116 0.03 1 409 186 46 MET HA H 4.3590 0.03 1 410 186 46 MET HB2 H 2.6380 0.03 2 411 186 46 MET HB3 H 2.2390 0.03 2 412 186 46 MET HG2 H 2.7640 0.03 2 413 186 46 MET HG3 H 2.6510 0.03 2 414 186 46 MET HE H 2.1026 0.03 1 415 186 46 MET C C 180.6711 0.6 1 416 186 46 MET CA C 59.1188 0.6 1 417 186 46 MET CB C 32.3023 0.6 1 418 186 46 MET CG C 32.2960 0.6 1 419 186 46 MET CE C 16.8859 0.6 1 420 186 46 MET N N 121.5742 0.3 1 421 187 47 MET H H 8.2030 0.03 1 422 187 47 MET HA H 4.2900 0.03 1 423 187 47 MET HB2 H 2.1930 0.03 2 424 187 47 MET HB3 H 2.1930 0.03 2 425 187 47 MET HG2 H 2.7390 0.03 2 426 187 47 MET HG3 H 2.7390 0.03 2 427 187 47 MET HE H 2.1169 0.03 1 428 187 47 MET C C 176.8890 0.6 1 429 187 47 MET CA C 58.0739 0.6 1 430 187 47 MET CB C 32.6236 0.6 1 431 187 47 MET CG C 32.0360 0.6 1 432 187 47 MET CE C 16.7246 0.6 1 433 187 47 MET N N 118.5399 0.3 1 434 188 48 ARG H H 7.3401 0.03 1 435 188 48 ARG HA H 4.5200 0.03 1 436 188 48 ARG HB2 H 2.2590 0.03 2 437 188 48 ARG HB3 H 1.5750 0.03 2 438 188 48 ARG HG2 H 1.7130 0.03 2 439 188 48 ARG HG3 H 1.7130 0.03 2 440 188 48 ARG HD2 H 3.1730 0.03 2 441 188 48 ARG HD3 H 3.0870 0.03 2 442 188 48 ARG C C 175.7770 0.6 1 443 188 48 ARG CA C 54.9313 0.6 1 444 188 48 ARG CB C 30.3595 0.6 1 445 188 48 ARG CG C 27.6950 0.6 1 446 188 48 ARG CD C 43.2750 0.6 1 447 188 48 ARG N N 117.1584 0.3 1 448 189 49 GLY H H 7.8683 0.03 1 449 189 49 GLY HA2 H 4.0260 0.03 2 450 189 49 GLY HA3 H 3.8260 0.03 2 451 189 49 GLY C C 173.9111 0.6 1 452 189 49 GLY CA C 46.2426 0.6 1 453 189 49 GLY N N 108.1658 0.3 1 454 190 50 LEU H H 7.8588 0.03 1 455 190 50 LEU HA H 4.6630 0.03 1 456 190 50 LEU HB2 H 1.5460 0.03 2 457 190 50 LEU HB3 H 1.0470 0.03 2 458 190 50 LEU HG H 1.4710 0.03 1 459 190 50 LEU HD1 H 0.7868 0.03 2 460 190 50 LEU HD2 H 0.8152 0.03 2 461 190 50 LEU C C 175.2560 0.6 1 462 190 50 LEU CA C 53.0925 0.6 1 463 190 50 LEU CB C 45.0780 0.6 1 464 190 50 LEU CG C 26.5240 0.6 1 465 190 50 LEU CD1 C 25.9770 0.6 2 466 190 50 LEU CD2 C 23.0840 0.6 2 467 190 50 LEU N N 120.2314 0.3 1 468 191 51 ILE H H 7.6551 0.03 1 469 191 51 ILE HA H 4.6410 0.03 1 470 191 51 ILE HB H 1.9693 0.03 1 471 191 51 ILE HG12 H 1.1852 0.03 2 472 191 51 ILE HG13 H 1.3488 0.03 2 473 191 51 ILE HG2 H 0.9242 0.03 1 474 191 51 ILE HD1 H 0.8692 0.03 1 475 191 51 ILE C C 175.3260 0.6 1 476 191 51 ILE CA C 57.9028 0.6 1 477 191 51 ILE CB C 39.3472 0.6 1 478 191 51 ILE CG1 C 26.2900 0.6 1 479 191 51 ILE CG2 C 18.1457 0.6 1 480 191 51 ILE CD1 C 12.9989 0.6 1 481 191 51 ILE N N 116.0276 0.3 1 482 192 52 PRO HA H 3.3940 0.03 1 483 192 52 PRO HB2 H 1.0230 0.03 2 484 192 52 PRO HB3 H 0.3430 0.03 2 485 192 52 PRO HG2 H 1.7820 0.03 2 486 192 52 PRO HG3 H 1.2350 0.03 2 487 192 52 PRO HD2 H 3.8120 0.03 2 488 192 52 PRO HD3 H 3.6900 0.03 2 489 192 52 PRO C C 176.7548 0.6 1 490 192 52 PRO CA C 66.2716 0.6 1 491 192 52 PRO CB C 30.2858 0.6 1 492 192 52 PRO CG C 27.3960 0.6 1 493 192 52 PRO CD C 50.3910 0.6 1 494 193 53 GLU H H 8.7007 0.03 1 495 193 53 GLU HA H 4.0140 0.03 1 496 193 53 GLU HB2 H 2.0250 0.03 2 497 193 53 GLU HB3 H 1.9550 0.03 2 498 193 53 GLU HG2 H 2.4590 0.03 2 499 193 53 GLU HG3 H 2.1730 0.03 2 500 193 53 GLU C C 177.4533 0.6 1 501 193 53 GLU CA C 59.8499 0.6 1 502 193 53 GLU CB C 28.7439 0.6 1 503 193 53 GLU CG C 37.9580 0.6 1 504 193 53 GLU N N 112.2600 0.3 1 505 194 54 CYS H H 7.8235 0.03 1 506 194 54 CYS HA H 4.8450 0.03 1 507 194 54 CYS HB2 H 3.3950 0.03 2 508 194 54 CYS HB3 H 3.1590 0.03 2 509 194 54 CYS C C 173.3014 0.6 1 510 194 54 CYS CA C 58.4937 0.6 1 511 194 54 CYS CB C 29.1463 0.6 1 512 194 54 CYS N N 115.6600 0.3 1 513 195 55 CYS H H 8.1222 0.03 1 514 195 55 CYS HA H 5.5430 0.03 1 515 195 55 CYS HB2 H 3.1350 0.03 2 516 195 55 CYS HB3 H 3.0060 0.03 2 517 195 55 CYS C C 172.1026 0.6 1 518 195 55 CYS CA C 58.5374 0.6 1 519 195 55 CYS CB C 32.9644 0.6 1 520 195 55 CYS N N 117.4450 0.3 1 521 196 56 ALA H H 9.3420 0.03 1 522 196 56 ALA HA H 4.6850 0.03 1 523 196 56 ALA HB H 1.3850 0.03 1 524 196 56 ALA C C 174.6987 0.6 1 525 196 56 ALA CA C 51.1615 0.6 1 526 196 56 ALA CB C 23.0762 0.6 1 527 196 56 ALA N N 123.7462 0.3 1 528 197 57 VAL H H 7.8847 0.03 1 529 197 57 VAL HA H 5.0570 0.03 1 530 197 57 VAL HB H 1.2540 0.03 1 531 197 57 VAL HG1 H 0.0820 0.03 2 532 197 57 VAL HG2 H -0.0250 0.03 2 533 197 57 VAL C C 174.0936 0.6 1 534 197 57 VAL CA C 59.2446 0.6 1 535 197 57 VAL CB C 33.4924 0.6 1 536 197 57 VAL CG1 C 20.5130 0.6 2 537 197 57 VAL CG2 C 21.1910 0.6 2 538 197 57 VAL N N 117.8457 0.3 1 539 198 58 TYR H H 8.9191 0.03 1 540 198 58 TYR HA H 5.2260 0.03 1 541 198 58 TYR HB2 H 2.7990 0.03 2 542 198 58 TYR HB3 H 2.5720 0.03 2 543 198 58 TYR HD1 H 6.6100 0.03 3 544 198 58 TYR HE1 H 6.4196 0.03 3 545 198 58 TYR HE2 H 6.4576 0.03 3 546 198 58 TYR C C 174.1828 0.6 1 547 198 58 TYR CA C 56.3626 0.6 1 548 198 58 TYR CB C 42.1085 0.6 1 549 198 58 TYR CD1 C 133.3475 0.6 3 550 198 58 TYR CE1 C 118.0224 0.6 3 551 198 58 TYR CE2 C 118.0264 0.6 3 552 198 58 TYR N N 122.1432 0.3 1 553 199 59 ARG H H 8.9094 0.03 1 554 199 59 ARG HA H 5.1570 0.03 1 555 199 59 ARG HB2 H 2.0350 0.03 2 556 199 59 ARG HB3 H 1.7190 0.03 2 557 199 59 ARG HG2 H 1.6950 0.03 2 558 199 59 ARG HG3 H 1.5190 0.03 2 559 199 59 ARG HD2 H 3.1420 0.03 2 560 199 59 ARG HD3 H 3.0080 0.03 2 561 199 59 ARG C C 174.3055 0.6 1 562 199 59 ARG CA C 53.8403 0.6 1 563 199 59 ARG CB C 33.6579 0.6 1 564 199 59 ARG CG C 26.8880 0.6 1 565 199 59 ARG CD C 43.9970 0.6 1 566 199 59 ARG N N 118.0458 0.3 1 567 200 60 ILE H H 9.3433 0.03 1 568 200 60 ILE HA H 4.8290 0.03 1 569 200 60 ILE HB H 1.7570 0.03 1 570 200 60 ILE HG12 H 1.2040 0.03 2 571 200 60 ILE HG13 H 0.9100 0.03 2 572 200 60 ILE HG2 H 0.6210 0.03 1 573 200 60 ILE HD1 H 0.3310 0.03 1 574 200 60 ILE C C 176.0587 0.6 1 575 200 60 ILE CA C 59.8256 0.6 1 576 200 60 ILE CB C 37.4106 0.6 1 577 200 60 ILE CG1 C 27.2920 0.6 1 578 200 60 ILE CG2 C 17.0410 0.6 1 579 200 60 ILE CD1 C 11.2360 0.6 1 580 200 60 ILE N N 123.4593 0.3 1 581 201 61 GLN H H 8.9330 0.03 1 582 201 61 GLN HA H 4.6413 0.03 1 583 201 61 GLN HB2 H 1.8910 0.03 2 584 201 61 GLN HB3 H 1.7890 0.03 2 585 201 61 GLN HG2 H 2.2939 0.03 2 586 201 61 GLN HG3 H 2.2200 0.03 2 587 201 61 GLN HE21 H 7.6583 0.03 2 588 201 61 GLN HE22 H 6.8321 0.03 2 589 201 61 GLN C C 175.1499 0.6 1 590 201 61 GLN CA C 54.7327 0.6 1 591 201 61 GLN CB C 31.8650 0.6 1 592 201 61 GLN CG C 33.6690 0.6 1 593 201 61 GLN N N 128.2574 0.3 1 594 201 61 GLN NE2 N 112.3539 0.3 1 595 202 62 ASP HA H 4.2880 0.03 1 596 202 62 ASP HB2 H 2.9240 0.03 2 597 202 62 ASP HB3 H 2.6800 0.03 2 598 202 62 ASP C C 175.9544 0.6 1 599 202 62 ASP CA C 55.6899 0.6 1 600 202 62 ASP CB C 39.8913 0.6 1 601 203 63 GLY H H 8.2332 0.03 1 602 203 63 GLY HA2 H 4.1170 0.03 2 603 203 63 GLY HA3 H 3.4690 0.03 2 604 203 63 GLY C C 173.4187 0.6 1 605 203 63 GLY CA C 45.4612 0.6 1 606 203 63 GLY N N 127.7250 0.3 1 607 204 64 GLU H H 7.7988 0.03 1 608 204 64 GLU HA H 4.5380 0.03 1 609 204 64 GLU HB2 H 2.0090 0.03 2 610 204 64 GLU HB3 H 1.9160 0.03 2 611 204 64 GLU HG2 H 2.2630 0.03 2 612 204 64 GLU HG3 H 2.1260 0.03 2 613 204 64 GLU C C 174.6992 0.6 1 614 204 64 GLU CA C 54.5223 0.6 1 615 204 64 GLU CB C 32.5197 0.6 1 616 204 64 GLU CG C 36.0560 0.6 1 617 204 64 GLU N N 120.8144 0.3 1 618 205 65 LYS H H 8.5218 0.03 1 619 205 65 LYS HA H 4.3640 0.03 1 620 205 65 LYS HB2 H 1.3820 0.03 2 621 205 65 LYS HB3 H 1.1800 0.03 2 622 205 65 LYS HG2 H 1.0110 0.03 2 623 205 65 LYS HG3 H 0.6670 0.03 2 624 205 65 LYS HD2 H 0.9736 0.03 2 625 205 65 LYS HD3 H 0.8570 0.03 2 626 205 65 LYS HE2 H 2.0430 0.03 2 627 205 65 LYS HE3 H 2.0430 0.03 2 628 205 65 LYS C C 176.1203 0.6 1 629 205 65 LYS CA C 56.6426 0.6 1 630 205 65 LYS CB C 32.7448 0.6 1 631 205 65 LYS CG C 25.2410 0.6 1 632 205 65 LYS CD C 29.4910 0.6 1 633 205 65 LYS CE C 41.0490 0.6 1 634 205 65 LYS N N 123.6152 0.3 1 635 206 66 LYS H H 9.3627 0.03 1 636 206 66 LYS HA H 5.0503 0.03 1 637 206 66 LYS HB2 H 1.8152 0.03 2 638 206 66 LYS HB3 H 1.8700 0.03 2 639 206 66 LYS HG2 H 1.4412 0.03 2 640 206 66 LYS HD2 H 1.6943 0.03 2 641 206 66 LYS HD3 H 1.6203 0.03 2 642 206 66 LYS HE2 H 2.9729 0.03 2 643 206 66 LYS C C 173.6626 0.6 1 644 206 66 LYS CA C 52.0535 0.6 1 645 206 66 LYS CB C 32.9596 0.6 1 646 206 66 LYS CG C 24.2234 0.6 1 647 206 66 LYS CD C 28.8859 0.6 1 648 206 66 LYS CE C 42.4643 0.6 1 649 206 66 LYS N N 126.8452 0.3 1 650 207 67 PRO HA H 4.4750 0.03 1 651 207 67 PRO HB2 H 2.2660 0.03 2 652 207 67 PRO HB3 H 1.8610 0.03 2 653 207 67 PRO HG2 H 2.1430 0.03 2 654 207 67 PRO HG3 H 2.0350 0.03 2 655 207 67 PRO HD2 H 3.9370 0.03 2 656 207 67 PRO HD3 H 3.8590 0.03 2 657 207 67 PRO C C 176.3477 0.6 1 658 207 67 PRO CA C 63.2533 0.6 1 659 207 67 PRO CB C 32.8013 0.6 1 660 207 67 PRO CG C 27.5150 0.6 1 661 207 67 PRO CD C 51.3160 0.6 1 662 208 68 ILE H H 8.0261 0.03 1 663 208 68 ILE HA H 4.3800 0.03 1 664 208 68 ILE HB H 1.4840 0.03 1 665 208 68 ILE HG12 H 1.2030 0.03 2 666 208 68 ILE HG13 H 1.2030 0.03 2 667 208 68 ILE HG2 H 0.7350 0.03 1 668 208 68 ILE HD1 H 0.7171 0.03 1 669 208 68 ILE C C 174.8934 0.6 1 670 208 68 ILE CA C 57.6879 0.6 1 671 208 68 ILE CB C 40.3126 0.6 1 672 208 68 ILE CG1 C 26.5780 0.6 1 673 208 68 ILE CG2 C 17.6350 0.6 1 674 208 68 ILE CD1 C 13.2810 0.6 1 675 208 68 ILE N N 122.0272 0.3 1 676 209 69 GLY H H 8.4618 0.03 1 677 209 69 GLY HA2 H 4.1010 0.03 2 678 209 69 GLY HA3 H 3.7590 0.03 2 679 209 69 GLY C C 176.3519 0.6 1 680 209 69 GLY CA C 45.4315 0.6 1 681 209 69 GLY N N 111.1579 0.3 1 682 210 70 TRP H H 8.9211 0.03 1 683 210 70 TRP HA H 4.2360 0.03 1 684 210 70 TRP HB2 H 3.2270 0.03 2 685 210 70 TRP HB3 H 3.1490 0.03 2 686 210 70 TRP HD1 H 7.4681 0.03 1 687 210 70 TRP HE1 H 9.7670 0.03 1 688 210 70 TRP HE3 H 7.3092 0.03 1 689 210 70 TRP HZ2 H 7.1822 0.03 1 690 210 70 TRP HZ3 H 6.7667 0.03 1 691 210 70 TRP HH2 H 6.6862 0.03 1 692 210 70 TRP C C 176.2002 0.6 1 693 210 70 TRP CA C 60.5930 0.6 1 694 210 70 TRP CB C 30.7385 0.6 1 695 210 70 TRP CD1 C 127.7932 0.6 1 696 210 70 TRP CE3 C 119.3687 0.6 1 697 210 70 TRP CZ2 C 115.6622 0.6 1 698 210 70 TRP CZ3 C 120.8499 0.6 1 699 210 70 TRP CH2 C 122.5858 0.6 1 700 210 70 TRP N N 125.1196 0.3 1 701 210 70 TRP NE1 N 129.0583 0.3 1 702 211 71 ASP H H 8.5550 0.03 1 703 211 71 ASP HA H 4.8950 0.03 1 704 211 71 ASP HB2 H 2.8980 0.03 2 705 211 71 ASP HB3 H 2.6790 0.03 2 706 211 71 ASP C C 175.0865 0.6 1 707 211 71 ASP CA C 54.0844 0.6 1 708 211 71 ASP CB C 40.4942 0.6 1 709 211 71 ASP N N 114.1223 0.3 1 710 212 72 THR H H 7.2458 0.03 1 711 212 72 THR HA H 3.8640 0.03 1 712 212 72 THR HB H 3.9390 0.03 1 713 212 72 THR HG2 H 1.2700 0.03 1 714 212 72 THR C C 172.8128 0.6 1 715 212 72 THR CA C 63.3166 0.6 1 716 212 72 THR CB C 70.0776 0.6 1 717 212 72 THR CG2 C 21.6590 0.6 1 718 212 72 THR N N 115.5169 0.3 1 719 213 73 ASP H H 7.4388 0.03 1 720 213 73 ASP HA H 4.1800 0.03 1 721 213 73 ASP HB2 H 1.9020 0.03 2 722 213 73 ASP HB3 H 1.6600 0.03 2 723 213 73 ASP C C 177.2107 0.6 1 724 213 73 ASP CA C 54.5391 0.6 1 725 213 73 ASP CB C 41.7408 0.6 1 726 213 73 ASP N N 125.7653 0.3 1 727 214 74 ILE H H 9.0992 0.03 1 728 214 74 ILE HA H 3.8450 0.03 1 729 214 74 ILE HB H 1.4080 0.03 1 730 214 74 ILE HG12 H 1.3980 0.03 2 731 214 74 ILE HG13 H 1.3980 0.03 2 732 214 74 ILE HG2 H 1.0450 0.03 1 733 214 74 ILE HD1 H 0.8020 0.03 1 734 214 74 ILE C C 176.3338 0.6 1 735 214 74 ILE CA C 62.0524 0.6 1 736 214 74 ILE CB C 39.7604 0.6 1 737 214 74 ILE CG1 C 29.5910 0.6 1 738 214 74 ILE CG2 C 19.9410 0.6 1 739 214 74 ILE CD1 C 15.3960 0.6 1 740 214 74 ILE N N 128.8929 0.3 1 741 215 75 SER H H 8.9697 0.03 1 742 215 75 SER HA H 3.9020 0.03 1 743 215 75 SER HB2 H 3.5420 0.03 2 744 215 75 SER HB3 H 3.9160 0.03 2 745 215 75 SER C C 177.8391 0.6 1 746 215 75 SER CA C 61.1926 0.6 1 747 215 75 SER CB C 63.1470 0.6 1 748 215 75 SER N N 118.0456 0.3 1 749 216 76 TRP H H 7.9716 0.03 1 750 216 76 TRP HA H 4.7790 0.03 1 751 216 76 TRP HB2 H 3.4590 0.03 2 752 216 76 TRP HB3 H 3.2920 0.03 2 753 216 76 TRP HD1 H 7.2248 0.03 1 754 216 76 TRP HE1 H 10.1418 0.03 1 755 216 76 TRP HE3 H 7.6857 0.03 1 756 216 76 TRP HZ2 H 7.5374 0.03 1 757 216 76 TRP HZ3 H 7.1936 0.03 1 758 216 76 TRP HH2 H 7.2858 0.03 1 759 216 76 TRP C C 176.5907 0.6 1 760 216 76 TRP CA C 57.6497 0.6 1 761 216 76 TRP CB C 28.5598 0.6 1 762 216 76 TRP CD1 C 125.5945 0.6 1 763 216 76 TRP CE3 C 121.1841 0.6 1 764 216 76 TRP CZ2 C 114.8527 0.6 1 765 216 76 TRP CZ3 C 121.6807 0.6 1 766 216 76 TRP CH2 C 124.9059 0.6 1 767 216 76 TRP N N 124.4085 0.3 1 768 216 76 TRP NE1 N 128.3833 0.3 1 769 217 77 LEU H H 7.8491 0.03 1 770 217 77 LEU HA H 4.4970 0.03 1 771 217 77 LEU HB2 H 1.7780 0.03 2 772 217 77 LEU HB3 H 1.7780 0.03 2 773 217 77 LEU HG H 1.5360 0.03 1 774 217 77 LEU HD1 H 0.8573 0.03 2 775 217 77 LEU HD2 H 0.8152 0.03 2 776 217 77 LEU C C 174.7216 0.6 1 777 217 77 LEU CA C 53.2368 0.6 1 778 217 77 LEU CB C 42.0912 0.6 1 779 217 77 LEU CG C 27.0680 0.6 1 780 217 77 LEU CD1 C 27.0680 0.6 2 781 217 77 LEU CD2 C 23.4270 0.6 2 782 217 77 LEU N N 119.0090 0.3 1 783 218 78 THR H H 7.0325 0.03 1 784 218 78 THR HA H 3.5050 0.03 1 785 218 78 THR HB H 4.0830 0.03 1 786 218 78 THR HG2 H 1.2640 0.03 1 787 218 78 THR C C 175.5386 0.6 1 788 218 78 THR CA C 65.7315 0.6 1 789 218 78 THR CB C 69.1984 0.6 1 790 218 78 THR CG2 C 22.1550 0.6 1 791 218 78 THR N N 113.9258 0.3 1 792 219 79 GLY H H 8.9924 0.03 1 793 219 79 GLY HA2 H 4.3060 0.03 2 794 219 79 GLY HA3 H 3.8880 0.03 2 795 219 79 GLY C C 174.3326 0.6 1 796 219 79 GLY CA C 45.7073 0.6 1 797 219 79 GLY N N 114.7204 0.3 1 798 220 80 GLU H H 8.2982 0.03 1 799 220 80 GLU HA H 4.6610 0.03 1 800 220 80 GLU HB2 H 2.1990 0.03 2 801 220 80 GLU HB3 H 2.1380 0.03 2 802 220 80 GLU HG2 H 2.1430 0.03 2 803 220 80 GLU HG3 H 2.1430 0.03 2 804 220 80 GLU C C 174.6897 0.6 1 805 220 80 GLU CA C 55.3110 0.6 1 806 220 80 GLU CB C 30.9470 0.6 1 807 220 80 GLU CG C 36.4150 0.6 1 808 220 80 GLU N N 119.4791 0.3 1 809 221 81 GLU H H 8.3635 0.03 1 810 221 81 GLU HA H 5.2200 0.03 1 811 221 81 GLU HB2 H 2.0580 0.03 2 812 221 81 GLU HB3 H 1.8940 0.03 2 813 221 81 GLU HG2 H 2.3860 0.03 2 814 221 81 GLU HG3 H 2.1350 0.03 2 815 221 81 GLU C C 175.4098 0.6 1 816 221 81 GLU CA C 54.6719 0.6 1 817 221 81 GLU CB C 31.9503 0.6 1 818 221 81 GLU CG C 37.1370 0.6 1 819 221 81 GLU N N 118.1409 0.3 1 820 222 82 LEU H H 8.9309 0.03 1 821 222 82 LEU HA H 5.1020 0.03 1 822 222 82 LEU HB2 H 1.4980 0.03 2 823 222 82 LEU HB3 H 1.2580 0.03 2 824 222 82 LEU HG H 1.5300 0.03 1 825 222 82 LEU HD1 H 0.6505 0.03 2 826 222 82 LEU HD2 H 0.7228 0.03 2 827 222 82 LEU C C 175.0753 0.6 1 828 222 82 LEU CA C 52.7550 0.6 1 829 222 82 LEU CB C 45.0694 0.6 1 830 222 82 LEU CG C 26.8560 0.6 1 831 222 82 LEU CD1 C 25.2490 0.6 2 832 222 82 LEU CD2 C 23.9100 0.6 2 833 222 82 LEU N N 122.9880 0.3 1 834 223 83 HIS H H 9.1212 0.03 1 835 223 83 HIS HA H 5.0750 0.03 1 836 223 83 HIS HB2 H 2.6870 0.03 2 837 223 83 HIS HB3 H 2.1150 0.03 2 838 223 83 HIS HD2 H 6.7051 0.03 1 839 223 83 HIS C C 174.0735 0.6 1 840 223 83 HIS CA C 55.4081 0.6 1 841 223 83 HIS CB C 33.3987 0.6 1 842 223 83 HIS CD2 C 116.9404 0.6 1 843 223 83 HIS N N 121.4922 0.3 1 844 224 84 VAL H H 8.5412 0.03 1 845 224 84 VAL HA H 4.9970 0.03 1 846 224 84 VAL HB H 2.0320 0.03 1 847 224 84 VAL HG1 H 0.9840 0.03 2 848 224 84 VAL HG2 H 0.8040 0.03 2 849 224 84 VAL C C 175.0373 0.6 1 850 224 84 VAL CA C 60.8187 0.6 1 851 224 84 VAL CB C 33.9757 0.6 1 852 224 84 VAL CG1 C 21.7490 0.6 2 853 224 84 VAL CG2 C 21.7490 0.6 2 854 224 84 VAL N N 121.9279 0.3 1 855 225 85 GLU H H 9.0948 0.03 1 856 225 85 GLU HA H 4.9550 0.03 1 857 225 85 GLU HB2 H 2.1550 0.03 2 858 225 85 GLU HB3 H 2.0030 0.03 2 859 225 85 GLU HG2 H 2.3400 0.03 2 860 225 85 GLU HG3 H 2.2330 0.03 2 861 225 85 GLU C C 175.1817 0.6 1 862 225 85 GLU CA C 53.7077 0.6 1 863 225 85 GLU CB C 34.1617 0.6 1 864 225 85 GLU CG C 36.0270 0.6 1 865 225 85 GLU N N 124.8907 0.3 1 866 226 86 VAL H H 8.7722 0.03 1 867 226 86 VAL HA H 4.4560 0.03 1 868 226 86 VAL HB H 2.0680 0.03 1 869 226 86 VAL HG1 H 1.0860 0.03 2 870 226 86 VAL HG2 H 1.0860 0.03 2 871 226 86 VAL C C 176.8112 0.6 1 872 226 86 VAL CA C 62.9664 0.6 1 873 226 86 VAL CB C 32.6510 0.6 1 874 226 86 VAL CG1 C 21.9750 0.6 2 875 226 86 VAL CG2 C 21.9750 0.6 2 876 226 86 VAL N N 122.1771 0.3 1 877 227 87 LEU H H 8.6324 0.03 1 878 227 87 LEU HA H 4.3740 0.03 1 879 227 87 LEU HB2 H 1.6380 0.03 2 880 227 87 LEU HB3 H 1.4970 0.03 2 881 227 87 LEU HG H 1.4710 0.03 1 882 227 87 LEU HD1 H 0.9080 0.03 2 883 227 87 LEU HD2 H 0.9080 0.03 2 884 227 87 LEU C C 177.0536 0.6 1 885 227 87 LEU CA C 55.3408 0.6 1 886 227 87 LEU CB C 42.4429 0.6 1 887 227 87 LEU CG C 27.1320 0.6 1 888 227 87 LEU CD1 C 25.4590 0.6 2 889 227 87 LEU CD2 C 23.2340 0.6 2 890 227 87 LEU N N 127.8688 0.3 1 891 228 88 GLU H H 8.3994 0.03 1 892 228 88 GLU HA H 4.3520 0.03 1 893 228 88 GLU HB2 H 2.0540 0.03 2 894 228 88 GLU HB3 H 1.9360 0.03 2 895 228 88 GLU HG2 H 2.2570 0.03 2 896 228 88 GLU HG3 H 2.3120 0.03 2 897 228 88 GLU C C 175.9212 0.6 1 898 228 88 GLU CA C 56.4066 0.6 1 899 228 88 GLU CB C 31.0096 0.6 1 900 228 88 GLU CG C 36.3670 0.6 1 901 228 88 GLU N N 121.2884 0.3 1 902 229 89 ASN H H 8.5158 0.03 1 903 229 89 ASN HA H 4.7540 0.03 1 904 229 89 ASN HB2 H 2.8570 0.03 2 905 229 89 ASN HB3 H 2.7660 0.03 2 906 229 89 ASN HD21 H 7.6308 0.03 2 907 229 89 ASN HD22 H 6.8766 0.03 2 908 229 89 ASN C C 174.0657 0.6 1 909 229 89 ASN CA C 53.4787 0.6 1 910 229 89 ASN CB C 38.9875 0.6 1 911 229 89 ASN N N 119.7363 0.3 1 912 229 89 ASN ND2 N 113.0860 0.3 1 913 230 90 VAL H H 7.6299 0.03 1 914 230 90 VAL HA H 4.0643 0.03 1 915 230 90 VAL HB H 2.1092 0.03 1 916 230 90 VAL HG1 H 0.8830 0.03 2 917 230 90 VAL HG2 H 0.9102 0.03 2 918 230 90 VAL C C 180.9886 0.6 1 919 230 90 VAL CA C 63.6729 0.6 1 920 230 90 VAL CB C 33.2197 0.6 1 921 230 90 VAL CG1 C 21.7615 0.6 2 922 230 90 VAL CG2 C 20.1366 0.6 2 923 230 90 VAL N N 123.6048 0.3 1 stop_ save_