data_30693 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; EROS3 RDC and NOE Derived Ubiquitin Ensemble ; _BMRB_accession_number 30693 _BMRB_flat_file_name bmr30693.str _Entry_type original _Submission_date 2019-12-04 _Accession_date 2019-12-04 _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 Lange O. F. . 2 Lakomek N. A. . 3 Smith C. A. . 4 Griesinger C. . . 5 'de Groot' B. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 470 "13C chemical shifts" 344 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-02 original BMRB . stop_ _Original_release_date 2019-12-23 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Enhancing NMR derived ensembles with kinetics on multiple timescales. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31838619 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith C. A. . 2 Mazur A. . . 3 Rout A. K. . 4 Becker S. . . 5 Lee D. . . 6 'de Groot' B. L. . 7 Griesinger C. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume . _Journal_issue . _Journal_ASTM JBNME9 _Journal_ISSN 0925-2738 _Journal_CSD 0800 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18556554 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lange O. F. . 2 Lakomek N. A. . 3 Fares C. . . 4 Schroeder G. F. . 5 Walter K. F. . 6 Becker S. . . 7 Meiler J. . . 8 Grubmueller H. . . 9 Griesinger C. . . 10 'de Groot' B. L. . stop_ _Journal_abbreviation Science _Journal_name_full . _Journal_volume 320 _Journal_issue 5882 _Journal_CSD 0038 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1471 _Page_last 1475 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ubiquitin _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 8576.831 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY 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 UBC stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.9 mM [U-100% 13C; U-100% 15N] Ubiquitin, 90% H2O/10% D2O; 2.5 mg of ubiquitin were dissolved in a 50 mM Na phosphate buffer at pH 6.5. The final ubiquitin concentration varied between 0.75 and 0.9 mM, and 10-20% (v/v) D2O were added for field locking. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-100% 13C; U-100% 15N]' 'Na phosphate buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name GROMACS _Version . loop_ _Vendor _Address _Electronic_address 'Lindahl, van der Spoel, Hess, Abraham' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE DRX' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE DRX' _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE DRX' _Field_strength 800 _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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.231 . 1 2 1 1 MET HB2 H 2.136 . 1 3 1 1 MET HG2 H 2.001 . 1 4 1 1 MET HG3 H 2.541 . 1 5 1 1 MET HE H 1.663 . 1 6 1 1 MET C C 170.540 . 1 7 1 1 MET CA C 54.509 . 1 8 1 1 MET CB C 33.291 . 1 9 1 1 MET CG C 30.827 . 1 10 1 1 MET CE C 17.860 . 1 11 2 2 GLN H H 8.923 . 1 12 2 2 GLN HA H 5.282 . 1 13 2 2 GLN HB2 H 1.870 . 1 14 2 2 GLN HB3 H 1.634 . 1 15 2 2 GLN HG2 H 1.902 . 1 16 2 2 GLN HG3 H 2.235 . 1 17 2 2 GLN HE21 H 7.615 . 1 18 2 2 GLN HE22 H 6.824 . 1 19 2 2 GLN C C 175.920 . 1 20 2 2 GLN CA C 55.030 . 1 21 2 2 GLN CB C 30.223 . 1 22 2 2 GLN CG C 34.605 . 1 23 2 2 GLN N N 123.078 . 1 24 2 2 GLN NE2 N 112.082 . 1 25 3 3 ILE H H 8.337 . 1 26 3 3 ILE HA H 4.170 . 1 27 3 3 ILE HB H 1.773 . 1 28 3 3 ILE HG12 H 0.849 . 1 29 3 3 ILE HG13 H 1.070 . 1 30 3 3 ILE HG2 H 0.632 . 1 31 3 3 ILE HD1 H 0.597 . 1 32 3 3 ILE C C 172.450 . 1 33 3 3 ILE CA C 59.613 . 1 34 3 3 ILE CB C 42.092 . 1 35 3 3 ILE CG1 C 25.190 . 1 36 3 3 ILE CG2 C 17.874 . 1 37 3 3 ILE CD1 C 14.189 . 1 38 3 3 ILE N N 115.290 . 1 39 4 4 PHE H H 8.604 . 1 40 4 4 PHE HA H 5.623 . 1 41 4 4 PHE HB2 H 2.870 . 1 42 4 4 PHE HB3 H 3.051 . 1 43 4 4 PHE HD1 H 7.074 . 3 44 4 4 PHE HD2 H 7.074 . 3 45 4 4 PHE HE1 H 7.245 . 3 46 4 4 PHE HE2 H 7.245 . 3 47 4 4 PHE HZ H 7.248 . 1 48 4 4 PHE C C 175.320 . 1 49 4 4 PHE CA C 55.123 . 1 50 4 4 PHE CB C 41.098 . 1 51 4 4 PHE CD1 C 132.210 . 1 52 4 4 PHE CE1 C 131.130 . 1 53 4 4 PHE CZ C 129.638 . 1 54 4 4 PHE N N 118.632 . 1 55 5 5 VAL H H 9.306 . 1 56 5 5 VAL HA H 4.813 . 1 57 5 5 VAL HB H 1.909 . 1 58 5 5 VAL HG1 H 0.694 . 1 59 5 5 VAL HG2 H 0.735 . 1 60 5 5 VAL C C 174.870 . 1 61 5 5 VAL CA C 60.424 . 1 62 5 5 VAL CB C 34.307 . 1 63 5 5 VAL CG1 C 22.286 . 1 64 5 5 VAL CG2 C 20.840 . 1 65 5 5 VAL N N 121.396 . 1 66 6 6 LYS H H 8.967 . 1 67 6 6 LYS HA H 5.297 . 1 68 6 6 LYS HB2 H 1.399 . 1 69 6 6 LYS HB3 H 1.699 . 1 70 6 6 LYS HG2 H 1.290 . 1 71 6 6 LYS HG3 H 1.471 . 1 72 6 6 LYS HD2 H 1.584 . 2 73 6 6 LYS HD3 H 1.584 . 2 74 6 6 LYS HE2 H 2.909 . 2 75 6 6 LYS HE3 H 2.909 . 2 76 6 6 LYS C C 177.140 . 1 77 6 6 LYS CA C 54.875 . 1 78 6 6 LYS CB C 34.390 . 1 79 6 6 LYS CG C 24.907 . 1 80 6 6 LYS CD C 29.220 . 1 81 6 6 LYS CE C 42.001 . 1 82 6 6 LYS N N 127.988 . 1 83 7 7 THR H H 8.729 . 1 84 7 7 THR HA H 4.968 . 1 85 7 7 THR HB H 4.808 . 1 86 7 7 THR HG2 H 1.186 . 1 87 7 7 THR C C 176.910 . 1 88 7 7 THR CA C 60.468 . 1 89 7 7 THR CB C 70.660 . 1 90 7 7 THR CG2 C 21.471 . 1 91 7 7 THR N N 115.284 . 1 92 8 8 LEU H H 9.064 . 1 93 8 8 LEU HA H 4.314 . 1 94 8 8 LEU HB2 H 1.773 . 1 95 8 8 LEU HB3 H 1.941 . 1 96 8 8 LEU HG H 1.889 . 1 97 8 8 LEU HD1 H 1.053 . 1 98 8 8 LEU HD2 H 0.987 . 1 99 8 8 LEU C C 178.800 . 1 100 8 8 LEU CA C 57.460 . 1 101 8 8 LEU CB C 41.862 . 1 102 8 8 LEU CG C 27.393 . 1 103 8 8 LEU CD1 C 25.330 . 1 104 8 8 LEU CD2 C 23.506 . 1 105 8 8 LEU N N 121.274 . 1 106 9 9 THR H H 7.646 . 1 107 9 9 THR HA H 4.422 . 1 108 9 9 THR HB H 4.590 . 1 109 9 9 THR HG2 H 1.274 . 1 110 9 9 THR C C 175.520 . 1 111 9 9 THR CA C 61.440 . 1 112 9 9 THR CB C 69.149 . 1 113 9 9 THR CG2 C 21.961 . 1 114 9 9 THR N N 105.854 . 1 115 10 10 GLY H H 7.832 . 1 116 10 10 GLY HA2 H 3.611 . 1 117 10 10 GLY HA3 H 4.351 . 1 118 10 10 GLY C C 174.070 . 1 119 10 10 GLY CA C 45.387 . 1 120 10 10 GLY N N 109.190 . 1 121 11 11 LYS H H 7.284 . 1 122 11 11 LYS HA H 4.360 . 1 123 11 11 LYS HB2 H 1.710 . 1 124 11 11 LYS HB3 H 1.798 . 1 125 11 11 LYS HG2 H 1.252 . 1 126 11 11 LYS HG3 H 1.414 . 1 127 11 11 LYS HD2 H 1.634 . 2 128 11 11 LYS HD3 H 1.634 . 2 129 11 11 LYS HE2 H 2.919 . 2 130 11 11 LYS HE3 H 2.919 . 2 131 11 11 LYS C C 175.940 . 1 132 11 11 LYS CA C 56.433 . 1 133 11 11 LYS CB C 33.379 . 1 134 11 11 LYS CG C 25.096 . 1 135 11 11 LYS CD C 29.377 . 1 136 11 11 LYS CE C 41.869 . 1 137 11 11 LYS N N 121.841 . 1 138 12 12 THR H H 8.603 . 1 139 12 12 THR HA H 5.065 . 1 140 12 12 THR HB H 3.952 . 1 141 12 12 THR HG2 H 1.084 . 1 142 12 12 THR C C 174.320 . 1 143 12 12 THR CA C 62.281 . 1 144 12 12 THR CB C 69.831 . 1 145 12 12 THR CG2 C 21.943 . 1 146 12 12 THR N N 120.502 . 1 147 13 13 ILE H H 9.549 . 1 148 13 13 ILE HA H 4.520 . 1 149 13 13 ILE HB H 1.875 . 1 150 13 13 ILE HG12 H 1.102 . 1 151 13 13 ILE HG13 H 1.451 . 1 152 13 13 ILE HG2 H 0.885 . 1 153 13 13 ILE HD1 H 0.731 . 1 154 13 13 ILE C C 175.220 . 1 155 13 13 ILE CA C 60.013 . 1 156 13 13 ILE CB C 40.799 . 1 157 13 13 ILE CG1 C 26.897 . 1 158 13 13 ILE CG2 C 17.737 . 1 159 13 13 ILE CD1 C 14.375 . 1 160 13 13 ILE N N 127.645 . 1 161 14 14 THR H H 8.704 . 1 162 14 14 THR HA H 4.968 . 1 163 14 14 THR HB H 4.059 . 1 164 14 14 THR HG2 H 1.133 . 1 165 14 14 THR C C 173.790 . 1 166 14 14 THR CA C 62.036 . 1 167 14 14 THR CB C 69.606 . 1 168 14 14 THR CG2 C 21.898 . 1 169 14 14 THR N N 121.661 . 1 170 15 15 LEU H H 8.727 . 1 171 15 15 LEU HA H 4.763 . 1 172 15 15 LEU HB2 H 1.227 . 1 173 15 15 LEU HB3 H 1.357 . 1 174 15 15 LEU HG H 1.430 . 1 175 15 15 LEU HD1 H 0.712 . 1 176 15 15 LEU HD2 H 0.767 . 1 177 15 15 LEU C C 174.670 . 1 178 15 15 LEU CA C 52.830 . 1 179 15 15 LEU CB C 46.908 . 1 180 15 15 LEU CG C 26.860 . 1 181 15 15 LEU CD1 C 26.931 . 1 182 15 15 LEU CD2 C 24.165 . 1 183 15 15 LEU N N 125.136 . 1 184 16 16 GLU H H 8.132 . 1 185 16 16 GLU HA H 4.893 . 1 186 16 16 GLU HB2 H 1.929 . 1 187 16 16 GLU HB3 H 1.842 . 1 188 16 16 GLU HG2 H 2.086 . 1 189 16 16 GLU HG3 H 2.231 . 1 190 16 16 GLU C C 175.860 . 1 191 16 16 GLU CA C 54.990 . 1 192 16 16 GLU CB C 29.848 . 1 193 16 16 GLU CG C 35.671 . 1 194 16 16 GLU N N 122.604 . 1 195 17 17 VAL H H 8.929 . 1 196 17 17 VAL HA H 4.705 . 1 197 17 17 VAL HB H 2.330 . 1 198 17 17 VAL HG1 H 0.716 . 1 199 17 17 VAL HG2 H 0.441 . 1 200 17 17 VAL C C 174.160 . 1 201 17 17 VAL CA C 58.430 . 1 202 17 17 VAL CB C 36.081 . 1 203 17 17 VAL CG1 C 22.235 . 1 204 17 17 VAL CG2 C 19.479 . 1 205 17 17 VAL N N 117.583 . 1 206 18 18 GLU H H 8.705 . 1 207 18 18 GLU HA H 5.068 . 1 208 18 18 GLU HB2 H 1.615 . 1 209 18 18 GLU HB3 H 2.147 . 1 210 18 18 GLU HG2 H 2.230 . 1 211 18 18 GLU HG3 H 2.343 . 1 212 18 18 GLU C C 176.160 . 1 213 18 18 GLU CA C 52.797 . 1 214 18 18 GLU CB C 30.876 . 1 215 18 18 GLU CG C 35.242 . 1 216 18 18 GLU N N 119.527 . 1 217 19 19 PRO HA H 4.136 . 1 218 19 19 PRO HB2 H 1.999 . 1 219 19 19 PRO HB3 H 2.435 . 1 220 19 19 PRO HG2 H 2.070 . 1 221 19 19 PRO HG3 H 2.217 . 1 222 19 19 PRO HD2 H 3.805 . 1 223 19 19 PRO HD3 H 4.006 . 1 224 19 19 PRO C C 175.310 . 1 225 19 19 PRO CA C 65.320 . 1 226 19 19 PRO CB C 31.810 . 1 227 19 19 PRO CG C 28.086 . 1 228 19 19 PRO CD C 50.427 . 1 229 19 19 PRO N N 133.780 . 1 230 20 20 SER H H 7.043 . 1 231 20 20 SER HA H 4.370 . 1 232 20 20 SER HB2 H 3.799 . 1 233 20 20 SER HB3 H 4.159 . 1 234 20 20 SER C C 174.660 . 1 235 20 20 SER CA C 57.241 . 1 236 20 20 SER CB C 63.397 . 1 237 20 20 SER N N 103.545 . 1 238 21 21 ASP H H 8.056 . 1 239 21 21 ASP HA H 4.689 . 1 240 21 21 ASP HB2 H 2.512 . 1 241 21 21 ASP HB3 H 2.953 . 1 242 21 21 ASP C C 176.360 . 1 243 21 21 ASP CA C 55.858 . 1 244 21 21 ASP CB C 40.866 . 1 245 21 21 ASP N N 123.837 . 1 246 22 22 THR H H 7.854 . 1 247 22 22 THR HA H 4.914 . 1 248 22 22 THR HB H 4.804 . 1 249 22 22 THR HG2 H 1.269 . 1 250 22 22 THR C C 176.750 . 1 251 22 22 THR CA C 59.607 . 1 252 22 22 THR CB C 70.984 . 1 253 22 22 THR CG2 C 22.190 . 1 254 22 22 THR N N 108.878 . 1 255 23 23 ILE H H 8.533 . 1 256 23 23 ILE HA H 3.641 . 1 257 23 23 ILE HB H 2.497 . 1 258 23 23 ILE HG12 H 1.298 . 1 259 23 23 ILE HG13 H 1.899 . 1 260 23 23 ILE HG2 H 0.791 . 1 261 23 23 ILE HD1 H 0.584 . 1 262 23 23 ILE C C 179.040 . 1 263 23 23 ILE CA C 62.409 . 1 264 23 23 ILE CB C 34.564 . 1 265 23 23 ILE CG1 C 27.857 . 1 266 23 23 ILE CG2 C 18.134 . 1 267 23 23 ILE CD1 C 9.381 . 1 268 23 23 ILE N N 121.366 . 1 269 24 24 GLU H H 10.011 . 1 270 24 24 GLU HA H 3.893 . 1 271 24 24 GLU HB2 H 2.038 . 2 272 24 24 GLU HB3 H 2.038 . 2 273 24 24 GLU HG2 H 2.373 . 2 274 24 24 GLU HG3 H 2.373 . 2 275 24 24 GLU C C 178.640 . 1 276 24 24 GLU CA C 60.629 . 1 277 24 24 GLU CB C 28.788 . 1 278 24 24 GLU CG C 36.256 . 1 279 24 24 GLU N N 121.154 . 1 280 25 25 ASN H H 7.925 . 1 281 25 25 ASN HA H 4.549 . 1 282 25 25 ASN HB2 H 2.861 . 1 283 25 25 ASN HB3 H 3.219 . 1 284 25 25 ASN HD21 H 7.855 . 1 285 25 25 ASN HD22 H 6.867 . 1 286 25 25 ASN C C 178.380 . 1 287 25 25 ASN CA C 55.822 . 1 288 25 25 ASN CB C 38.343 . 1 289 25 25 ASN N N 121.264 . 1 290 25 25 ASN ND2 N 109.813 . 1 291 26 26 VAL H H 8.095 . 1 292 26 26 VAL HA H 3.397 . 1 293 26 26 VAL HB H 2.351 . 1 294 26 26 VAL HG1 H 0.703 . 1 295 26 26 VAL HG2 H 0.986 . 1 296 26 26 VAL C C 177.950 . 1 297 26 26 VAL CA C 67.640 . 1 298 26 26 VAL CB C 30.744 . 1 299 26 26 VAL CG1 C 21.487 . 1 300 26 26 VAL CG2 C 23.785 . 1 301 26 26 VAL N N 122.147 . 1 302 27 27 LYS H H 8.551 . 1 303 27 27 LYS HA H 4.585 . 1 304 27 27 LYS HB2 H 1.450 . 1 305 27 27 LYS HB3 H 2.005 . 1 306 27 27 LYS HG2 H 1.424 . 2 307 27 27 LYS HG3 H 1.424 . 2 308 27 27 LYS HD2 H 1.674 . 2 309 27 27 LYS HD3 H 1.674 . 2 310 27 27 LYS HE2 H 2.648 . 2 311 27 27 LYS HE3 H 2.648 . 2 312 27 27 LYS C C 180.550 . 1 313 27 27 LYS CA C 59.167 . 1 314 27 27 LYS CB C 33.768 . 1 315 27 27 LYS CG C 26.078 . 1 316 27 27 LYS CD C 30.501 . 1 317 27 27 LYS CE C 42.390 . 1 318 27 27 LYS N N 118.922 . 1 319 28 28 ALA H H 7.994 . 1 320 28 28 ALA HA H 4.160 . 1 321 28 28 ALA HB H 1.636 . 1 322 28 28 ALA C C 180.300 . 1 323 28 28 ALA CA C 55.324 . 1 324 28 28 ALA CB C 17.710 . 1 325 28 28 ALA N N 123.330 . 1 326 29 29 LYS H H 7.879 . 1 327 29 29 LYS HA H 4.203 . 1 328 29 29 LYS HB2 H 1.943 . 1 329 29 29 LYS HB3 H 2.143 . 1 330 29 29 LYS HG2 H 1.624 . 1 331 29 29 LYS HG3 H 1.797 . 1 332 29 29 LYS HD2 H 1.470 . 1 333 29 29 LYS HD3 H 1.807 . 1 334 29 29 LYS HE2 H 2.990 . 1 335 29 29 LYS HE3 H 3.185 . 1 336 29 29 LYS C C 180.320 . 1 337 29 29 LYS CA C 59.725 . 1 338 29 29 LYS CB C 33.113 . 1 339 29 29 LYS CG C 26.470 . 1 340 29 29 LYS CD C 30.149 . 1 341 29 29 LYS CE C 42.442 . 1 342 29 29 LYS N N 120.209 . 1 343 30 30 ILE H H 8.282 . 1 344 30 30 ILE HA H 3.507 . 1 345 30 30 ILE HB H 2.347 . 1 346 30 30 ILE HG12 H 0.691 . 1 347 30 30 ILE HG13 H 2.001 . 1 348 30 30 ILE HG2 H 0.710 . 1 349 30 30 ILE HD1 H 0.889 . 1 350 30 30 ILE C C 178.310 . 1 351 30 30 ILE CA C 66.130 . 1 352 30 30 ILE CB C 36.506 . 1 353 30 30 ILE CG1 C 31.064 . 1 354 30 30 ILE CG2 C 17.100 . 1 355 30 30 ILE CD1 C 15.060 . 1 356 30 30 ILE N N 121.269 . 1 357 31 31 GLN H H 8.552 . 1 358 31 31 GLN HA H 3.827 . 1 359 31 31 GLN HB2 H 2.494 . 1 360 31 31 GLN HB3 H 1.972 . 1 361 31 31 GLN HG2 H 2.282 . 1 362 31 31 GLN HG3 H 1.944 . 1 363 31 31 GLN HE21 H 7.621 . 1 364 31 31 GLN HE22 H 6.795 . 1 365 31 31 GLN C C 178.890 . 1 366 31 31 GLN CA C 60.006 . 1 367 31 31 GLN CB C 27.713 . 1 368 31 31 GLN CG C 33.730 . 1 369 31 31 GLN N N 123.509 . 1 370 31 31 GLN NE2 N 109.900 . 1 371 32 32 ASP H H 8.026 . 1 372 32 32 ASP HA H 4.343 . 1 373 32 32 ASP HB2 H 2.763 . 1 374 32 32 ASP HB3 H 2.848 . 1 375 32 32 ASP C C 177.250 . 1 376 32 32 ASP CA C 57.317 . 1 377 32 32 ASP CB C 41.109 . 1 378 32 32 ASP N N 119.794 . 1 379 33 33 LYS H H 7.478 . 1 380 33 33 LYS HA H 4.318 . 1 381 33 33 LYS HB2 H 2.017 . 1 382 33 33 LYS HB3 H 1.854 . 1 383 33 33 LYS HG2 H 1.608 . 2 384 33 33 LYS HG3 H 1.608 . 2 385 33 33 LYS HD2 H 1.718 . 2 386 33 33 LYS HD3 H 1.718 . 2 387 33 33 LYS HE2 H 3.134 . 2 388 33 33 LYS HE3 H 3.134 . 2 389 33 33 LYS C C 177.870 . 1 390 33 33 LYS CA C 58.155 . 1 391 33 33 LYS CB C 34.037 . 1 392 33 33 LYS CG C 25.256 . 1 393 33 33 LYS CD C 28.903 . 1 394 33 33 LYS CE C 42.310 . 1 395 33 33 LYS N N 115.550 . 1 396 34 34 GLU H H 8.722 . 1 397 34 34 GLU HA H 4.582 . 1 398 34 34 GLU HB2 H 1.686 . 1 399 34 34 GLU HB3 H 2.265 . 1 400 34 34 GLU HG2 H 2.161 . 1 401 34 34 GLU HG3 H 2.076 . 1 402 34 34 GLU C C 177.840 . 1 403 34 34 GLU CA C 55.425 . 1 404 34 34 GLU CB C 33.214 . 1 405 34 34 GLU CG C 36.360 . 1 406 34 34 GLU N N 114.365 . 1 407 35 35 GLY H H 8.488 . 1 408 35 35 GLY HA2 H 3.923 . 1 409 35 35 GLY HA3 H 4.141 . 1 410 35 35 GLY C C 173.960 . 1 411 35 35 GLY CA C 45.991 . 1 412 35 35 GLY N N 108.801 . 1 413 36 36 ILE H H 6.179 . 1 414 36 36 ILE HA H 4.423 . 1 415 36 36 ILE HB H 1.431 . 1 416 36 36 ILE HG12 H 1.097 . 1 417 36 36 ILE HG13 H 1.402 . 1 418 36 36 ILE HG2 H 0.940 . 1 419 36 36 ILE HD1 H 0.797 . 1 420 36 36 ILE C C 173.590 . 1 421 36 36 ILE CA C 57.796 . 1 422 36 36 ILE CB C 40.411 . 1 423 36 36 ILE CG1 C 27.010 . 1 424 36 36 ILE CG2 C 17.702 . 1 425 36 36 ILE CD1 C 13.506 . 1 426 36 36 ILE N N 120.255 . 1 427 37 37 PRO HA H 4.635 . 1 428 37 37 PRO HB2 H 1.981 . 1 429 37 37 PRO HB3 H 2.432 . 1 430 37 37 PRO HG2 H 2.086 . 2 431 37 37 PRO HG3 H 2.086 . 2 432 37 37 PRO HD2 H 3.570 . 1 433 37 37 PRO HD3 H 4.193 . 1 434 37 37 PRO C C 176.940 . 1 435 37 37 PRO CA C 61.442 . 1 436 37 37 PRO CB C 31.737 . 1 437 37 37 PRO CG C 28.270 . 1 438 37 37 PRO CD C 50.997 . 1 439 37 37 PRO N N 141.240 . 1 440 38 38 PRO HA H 4.123 . 1 441 38 38 PRO HB2 H 2.243 . 1 442 38 38 PRO HB3 H 2.056 . 1 443 38 38 PRO HG2 H 1.652 . 1 444 38 38 PRO HG3 H 2.197 . 1 445 38 38 PRO HD2 H 3.755 . 2 446 38 38 PRO HD3 H 3.755 . 2 447 38 38 PRO C C 178.320 . 1 448 38 38 PRO CA C 65.991 . 1 449 38 38 PRO CB C 32.795 . 1 450 38 38 PRO CG C 27.629 . 1 451 38 38 PRO CD C 51.077 . 1 452 38 38 PRO N N 134.930 . 1 453 39 39 ASP H H 8.528 . 1 454 39 39 ASP HA H 4.420 . 1 455 39 39 ASP HB2 H 2.682 . 1 456 39 39 ASP HB3 H 2.767 . 1 457 39 39 ASP C C 177.090 . 1 458 39 39 ASP CA C 55.722 . 1 459 39 39 ASP CB C 39.804 . 1 460 39 39 ASP N N 113.526 . 1 461 40 40 GLN H H 7.813 . 1 462 40 40 GLN HA H 4.491 . 1 463 40 40 GLN HB2 H 2.444 . 1 464 40 40 GLN HB3 H 1.831 . 1 465 40 40 GLN HG2 H 2.415 . 2 466 40 40 GLN HG3 H 2.415 . 2 467 40 40 GLN HE21 H 7.628 . 1 468 40 40 GLN HE22 H 6.721 . 1 469 40 40 GLN C C 175.380 . 1 470 40 40 GLN CA C 55.546 . 1 471 40 40 GLN CB C 30.046 . 1 472 40 40 GLN CG C 34.399 . 1 473 40 40 GLN N N 116.819 . 1 474 40 40 GLN NE2 N 110.769 . 1 475 41 41 GLN H H 7.468 . 1 476 41 41 GLN HA H 4.219 . 1 477 41 41 GLN HB2 H 1.973 . 2 478 41 41 GLN HB3 H 1.973 . 2 479 41 41 GLN HG2 H 1.664 . 1 480 41 41 GLN HG3 H 2.531 . 1 481 41 41 GLN HE21 H 6.194 . 1 482 41 41 GLN HE22 H 6.513 . 1 483 41 41 GLN C C 176.300 . 1 484 41 41 GLN CA C 56.639 . 1 485 41 41 GLN CB C 31.776 . 1 486 41 41 GLN CG C 33.494 . 1 487 41 41 GLN N N 117.921 . 1 488 41 41 GLN NE2 N 104.249 . 1 489 42 42 ARG H H 8.514 . 1 490 42 42 ARG HA H 4.488 . 1 491 42 42 ARG HB2 H 1.640 . 1 492 42 42 ARG HB3 H 1.712 . 1 493 42 42 ARG HG2 H 1.415 . 2 494 42 42 ARG HG3 H 1.415 . 2 495 42 42 ARG HD2 H 3.064 . 1 496 42 42 ARG HD3 H 3.115 . 1 497 42 42 ARG C C 174.050 . 1 498 42 42 ARG CA C 55.050 . 1 499 42 42 ARG CB C 31.633 . 1 500 42 42 ARG CG C 27.110 . 1 501 42 42 ARG CD C 43.610 . 1 502 42 42 ARG N N 123.027 . 1 503 43 43 LEU H H 8.789 . 1 504 43 43 LEU HA H 5.369 . 1 505 43 43 LEU HB2 H 1.170 . 1 506 43 43 LEU HB3 H 1.558 . 1 507 43 43 LEU HG H 1.476 . 1 508 43 43 LEU HD1 H 0.772 . 1 509 43 43 LEU HD2 H 0.805 . 1 510 43 43 LEU C C 175.290 . 1 511 43 43 LEU CA C 53.058 . 1 512 43 43 LEU CB C 45.641 . 1 513 43 43 LEU CG C 27.249 . 1 514 43 43 LEU CD1 C 26.477 . 1 515 43 43 LEU CD2 C 24.164 . 1 516 43 43 LEU N N 124.436 . 1 517 44 44 ILE H H 9.125 . 1 518 44 44 ILE HA H 4.946 . 1 519 44 44 ILE HB H 1.757 . 1 520 44 44 ILE HG12 H 1.059 . 1 521 44 44 ILE HG13 H 1.361 . 1 522 44 44 ILE HG2 H 0.693 . 1 523 44 44 ILE HD1 H 0.685 . 1 524 44 44 ILE C C 176.060 . 1 525 44 44 ILE CA C 59.013 . 1 526 44 44 ILE CB C 41.291 . 1 527 44 44 ILE CG1 C 27.832 . 1 528 44 44 ILE CG2 C 17.515 . 1 529 44 44 ILE CD1 C 12.711 . 1 530 44 44 ILE N N 122.526 . 1 531 45 45 PHE H H 8.844 . 1 532 45 45 PHE HA H 5.157 . 1 533 45 45 PHE HB2 H 2.814 . 1 534 45 45 PHE HB3 H 3.016 . 1 535 45 45 PHE HD1 H 7.364 . 3 536 45 45 PHE HD2 H 7.364 . 3 537 45 45 PHE HE1 H 7.535 . 3 538 45 45 PHE HE2 H 7.535 . 3 539 45 45 PHE HZ H 7.477 . 1 540 45 45 PHE C C 174.470 . 1 541 45 45 PHE CA C 56.388 . 1 542 45 45 PHE CB C 43.566 . 1 543 45 45 PHE CD1 C 132.174 . 1 544 45 45 PHE CE1 C 132.188 . 1 545 45 45 PHE CZ C 130.168 . 1 546 45 45 PHE N N 124.966 . 1 547 46 46 ALA H H 8.937 . 1 548 46 46 ALA HA H 3.710 . 1 549 46 46 ALA HB H 0.880 . 1 550 46 46 ALA C C 177.290 . 1 551 46 46 ALA CA C 52.508 . 1 552 46 46 ALA CB C 16.463 . 1 553 46 46 ALA N N 132.719 . 1 554 47 47 GLY H H 8.090 . 1 555 47 47 GLY HA2 H 3.454 . 1 556 47 47 GLY HA3 H 4.102 . 1 557 47 47 GLY C C 173.810 . 1 558 47 47 GLY CA C 45.357 . 1 559 47 47 GLY N N 102.442 . 1 560 48 48 LYS H H 7.993 . 1 561 48 48 LYS HA H 4.612 . 1 562 48 48 LYS HB2 H 1.909 . 2 563 48 48 LYS HB3 H 1.909 . 2 564 48 48 LYS HG2 H 1.522 . 2 565 48 48 LYS HG3 H 1.522 . 2 566 48 48 LYS HD2 H 1.870 . 2 567 48 48 LYS HD3 H 1.870 . 2 568 48 48 LYS HE2 H 3.179 . 2 569 48 48 LYS HE3 H 3.179 . 2 570 48 48 LYS C C 174.700 . 1 571 48 48 LYS CA C 54.621 . 1 572 48 48 LYS CB C 34.169 . 1 573 48 48 LYS CG C 24.415 . 1 574 48 48 LYS CD C 29.130 . 1 575 48 48 LYS CE C 42.317 . 1 576 48 48 LYS N N 121.891 . 1 577 49 49 GLN H H 8.612 . 1 578 49 49 GLN HA H 4.545 . 1 579 49 49 GLN HB2 H 1.998 . 2 580 49 49 GLN HB3 H 1.998 . 2 581 49 49 GLN HG2 H 2.251 . 2 582 49 49 GLN HG3 H 2.251 . 2 583 49 49 GLN HE21 H 7.652 . 1 584 49 49 GLN HE22 H 6.722 . 1 585 49 49 GLN C C 175.670 . 1 586 49 49 GLN CA C 55.892 . 1 587 49 49 GLN CB C 28.963 . 1 588 49 49 GLN CG C 34.557 . 1 589 49 49 GLN N N 123.033 . 1 590 49 49 GLN NE2 N 111.723 . 1 591 50 50 LEU H H 8.558 . 1 592 50 50 LEU HA H 4.092 . 1 593 50 50 LEU HB2 H 1.020 . 1 594 50 50 LEU HB3 H 1.497 . 1 595 50 50 LEU HG H 1.474 . 1 596 50 50 LEU HD1 H 0.520 . 1 597 50 50 LEU HD2 H -0.146 . 1 598 50 50 LEU C C 176.660 . 1 599 50 50 LEU CA C 54.251 . 1 600 50 50 LEU CB C 41.409 . 1 601 50 50 LEU CG C 25.809 . 1 602 50 50 LEU CD1 C 25.878 . 1 603 50 50 LEU CD2 C 19.633 . 1 604 50 50 LEU N N 125.657 . 1 605 51 51 GLU H H 8.379 . 1 606 51 51 GLU HA H 4.498 . 1 607 51 51 GLU HB2 H 2.226 . 1 608 51 51 GLU HB3 H 1.977 . 1 609 51 51 GLU HG2 H 2.433 . 2 610 51 51 GLU HG3 H 2.433 . 2 611 51 51 GLU C C 175.870 . 1 612 51 51 GLU CA C 55.848 . 1 613 51 51 GLU CB C 31.699 . 1 614 51 51 GLU CG C 36.495 . 1 615 51 51 GLU N N 123.161 . 1 616 52 52 ASP H H 8.147 . 1 617 52 52 ASP HA H 4.378 . 1 618 52 52 ASP HB2 H 2.622 . 1 619 52 52 ASP HB3 H 2.527 . 1 620 52 52 ASP C C 177.330 . 1 621 52 52 ASP CA C 56.699 . 1 622 52 52 ASP CB C 40.795 . 1 623 52 52 ASP N N 120.403 . 1 624 53 53 GLY H H 9.622 . 1 625 53 53 GLY HA2 H 4.082 . 1 626 53 53 GLY HA3 H 4.037 . 1 627 53 53 GLY C C 174.870 . 1 628 53 53 GLY CA C 45.227 . 1 629 53 53 GLY N N 107.796 . 1 630 54 54 ARG H H 7.480 . 1 631 54 54 ARG HA H 4.721 . 1 632 54 54 ARG HB2 H 2.085 . 1 633 54 54 ARG HB3 H 2.232 . 1 634 54 54 ARG HG2 H 1.627 . 1 635 54 54 ARG HG3 H 1.831 . 1 636 54 54 ARG HD2 H 3.084 . 1 637 54 54 ARG HD3 H 3.145 . 1 638 54 54 ARG C C 175.350 . 1 639 54 54 ARG CA C 54.332 . 1 640 54 54 ARG CB C 32.650 . 1 641 54 54 ARG CG C 27.468 . 1 642 54 54 ARG CD C 42.966 . 1 643 54 54 ARG N N 119.304 . 1 644 55 55 THR H H 8.836 . 1 645 55 55 THR HA H 5.233 . 1 646 55 55 THR HB H 4.539 . 1 647 55 55 THR HG2 H 1.135 . 1 648 55 55 THR C C 176.560 . 1 649 55 55 THR CA C 59.738 . 1 650 55 55 THR CB C 72.337 . 1 651 55 55 THR CG2 C 22.135 . 1 652 55 55 THR N N 108.841 . 1 653 56 56 LEU H H 8.161 . 1 654 56 56 LEU HA H 4.062 . 1 655 56 56 LEU HB2 H 1.218 . 1 656 56 56 LEU HB3 H 2.102 . 1 657 56 56 LEU HG H 1.715 . 1 658 56 56 LEU HD1 H 0.760 . 1 659 56 56 LEU HD2 H 0.623 . 1 660 56 56 LEU C C 180.810 . 1 661 56 56 LEU CA C 58.661 . 1 662 56 56 LEU CB C 40.262 . 1 663 56 56 LEU CG C 26.727 . 1 664 56 56 LEU CD1 C 26.870 . 1 665 56 56 LEU CD2 C 23.104 . 1 666 56 56 LEU N N 118.123 . 1 667 57 57 SER H H 8.458 . 1 668 57 57 SER HA H 4.255 . 1 669 57 57 SER HB2 H 3.762 . 1 670 57 57 SER HB3 H 3.851 . 1 671 57 57 SER C C 178.310 . 1 672 57 57 SER CA C 61.103 . 1 673 57 57 SER CB C 62.554 . 1 674 57 57 SER N N 113.407 . 1 675 58 58 ASP H H 7.943 . 1 676 58 58 ASP HA H 4.291 . 1 677 58 58 ASP HB2 H 2.284 . 1 678 58 58 ASP HB3 H 2.993 . 1 679 58 58 ASP C C 177.400 . 1 680 58 58 ASP CA C 57.267 . 1 681 58 58 ASP CB C 40.380 . 1 682 58 58 ASP N N 124.522 . 1 683 59 59 TYR H H 7.256 . 1 684 59 59 TYR HA H 4.650 . 1 685 59 59 TYR HB2 H 3.457 . 1 686 59 59 TYR HB3 H 2.535 . 1 687 59 59 TYR HD1 H 7.255 . 3 688 59 59 TYR HD2 H 7.255 . 3 689 59 59 TYR HE1 H 6.890 . 3 690 59 59 TYR HE2 H 6.890 . 3 691 59 59 TYR C C 174.700 . 1 692 59 59 TYR CA C 58.218 . 1 693 59 59 TYR CB C 39.961 . 1 694 59 59 TYR CD1 C 133.670 . 1 695 59 59 TYR CE1 C 118.652 . 1 696 59 59 TYR N N 115.727 . 1 697 60 60 ASN H H 8.156 . 1 698 60 60 ASN HA H 4.351 . 1 699 60 60 ASN HB2 H 2.817 . 1 700 60 60 ASN HB3 H 3.303 . 1 701 60 60 ASN HD21 H 7.525 . 1 702 60 60 ASN HD22 H 6.810 . 1 703 60 60 ASN C C 174.340 . 1 704 60 60 ASN CA C 54.168 . 1 705 60 60 ASN CB C 37.378 . 1 706 60 60 ASN N N 115.895 . 1 707 60 60 ASN ND2 N 111.379 . 1 708 61 61 ILE H H 7.254 . 1 709 61 61 ILE HA H 3.388 . 1 710 61 61 ILE HB H 1.395 . 1 711 61 61 ILE HG12 H -0.321 . 1 712 61 61 ILE HG13 H 1.112 . 1 713 61 61 ILE HG2 H 0.501 . 1 714 61 61 ILE HD1 H 0.408 . 1 715 61 61 ILE C C 174.610 . 1 716 61 61 ILE CA C 62.436 . 1 717 61 61 ILE CB C 36.680 . 1 718 61 61 ILE CG1 C 28.178 . 1 719 61 61 ILE CG2 C 17.218 . 1 720 61 61 ILE CD1 C 14.265 . 1 721 61 61 ILE N N 118.859 . 1 722 62 62 GLN H H 7.620 . 1 723 62 62 GLN HA H 4.520 . 1 724 62 62 GLN HB2 H 2.244 . 1 725 62 62 GLN HB3 H 1.901 . 1 726 62 62 GLN HG2 H 2.416 . 1 727 62 62 GLN HG3 H 2.314 . 1 728 62 62 GLN HE21 H 7.249 . 1 729 62 62 GLN HE22 H 6.809 . 1 730 62 62 GLN C C 175.970 . 1 731 62 62 GLN CA C 53.654 . 1 732 62 62 GLN CB C 31.576 . 1 733 62 62 GLN CG C 33.430 . 1 734 62 62 GLN N N 124.941 . 1 735 62 62 GLN NE2 N 112.218 . 1 736 63 63 LYS H H 8.450 . 1 737 63 63 LYS HA H 3.979 . 1 738 63 63 LYS HB2 H 1.502 . 2 739 63 63 LYS HB3 H 1.502 . 2 740 63 63 LYS HD2 H 1.751 . 2 741 63 63 LYS HD3 H 1.751 . 2 742 63 63 LYS HE2 H 3.046 . 2 743 63 63 LYS HE3 H 3.046 . 2 744 63 63 LYS C C 175.810 . 1 745 63 63 LYS CA C 57.872 . 1 746 63 63 LYS CB C 32.631 . 1 747 63 63 LYS CG C 23.988 . 1 748 63 63 LYS CD C 29.770 . 1 749 63 63 LYS CE C 42.099 . 1 750 63 63 LYS N N 120.573 . 1 751 64 64 GLU H H 9.295 . 1 752 64 64 GLU HA H 3.345 . 1 753 64 64 GLU HB2 H 2.540 . 1 754 64 64 GLU HB3 H 2.412 . 1 755 64 64 GLU HG2 H 2.239 . 2 756 64 64 GLU HG3 H 2.239 . 2 757 64 64 GLU C C 175.250 . 1 758 64 64 GLU CA C 58.429 . 1 759 64 64 GLU CB C 26.068 . 1 760 64 64 GLU CG C 37.395 . 1 761 64 64 GLU N N 114.647 . 1 762 65 65 SER H H 7.673 . 1 763 65 65 SER HA H 4.645 . 1 764 65 65 SER HB2 H 3.910 . 1 765 65 65 SER HB3 H 3.644 . 1 766 65 65 SER C C 172.160 . 1 767 65 65 SER CA C 61.138 . 1 768 65 65 SER CB C 64.954 . 1 769 65 65 SER N N 114.860 . 1 770 66 66 THR H H 8.701 . 1 771 66 66 THR HA H 5.287 . 1 772 66 66 THR HB H 4.071 . 1 773 66 66 THR HG2 H 0.956 . 1 774 66 66 THR C C 173.950 . 1 775 66 66 THR CA C 62.424 . 1 776 66 66 THR CB C 70.143 . 1 777 66 66 THR CG2 C 21.570 . 1 778 66 66 THR N N 117.483 . 1 779 67 67 LEU H H 9.406 . 1 780 67 67 LEU HA H 5.079 . 1 781 67 67 LEU HB2 H 1.631 . 2 782 67 67 LEU HB3 H 1.631 . 2 783 67 67 LEU HG H 1.762 . 1 784 67 67 LEU HD1 H 0.700 . 1 785 67 67 LEU HD2 H 0.669 . 1 786 67 67 LEU C C 175.770 . 1 787 67 67 LEU CA C 53.820 . 1 788 67 67 LEU CB C 44.450 . 1 789 67 67 LEU CG C 29.394 . 1 790 67 67 LEU CD1 C 24.839 . 1 791 67 67 LEU CD2 C 25.229 . 1 792 67 67 LEU N N 127.783 . 1 793 68 68 HIS H H 9.236 . 1 794 68 68 HIS HA H 5.161 . 1 795 68 68 HIS HB2 H 3.075 . 1 796 68 68 HIS HB3 H 2.903 . 1 797 68 68 HIS HD2 H 6.982 . 1 798 68 68 HIS HE1 H 7.756 . 1 799 68 68 HIS C C 173.150 . 1 800 68 68 HIS CA C 56.231 . 1 801 68 68 HIS CB C 32.412 . 1 802 68 68 HIS CD2 C 119.533 . 1 803 68 68 HIS CE1 C 138.287 . 1 804 68 68 HIS N N 119.665 . 1 805 69 69 LEU H H 8.325 . 1 806 69 69 LEU HA H 5.170 . 1 807 69 69 LEU HB2 H 1.619 . 1 808 69 69 LEU HB3 H 1.104 . 1 809 69 69 LEU HG H 1.339 . 1 810 69 69 LEU HD1 H 0.870 . 1 811 69 69 LEU HD2 H 0.751 . 1 812 69 69 LEU C C 175.270 . 1 813 69 69 LEU CA C 53.740 . 1 814 69 69 LEU CB C 44.248 . 1 815 69 69 LEU CG C 27.595 . 1 816 69 69 LEU CD1 C 23.905 . 1 817 69 69 LEU CD2 C 26.177 . 1 818 69 69 LEU N N 123.929 . 1 819 70 70 VAL H H 9.170 . 1 820 70 70 VAL HA H 4.367 . 1 821 70 70 VAL HB H 2.031 . 1 822 70 70 VAL HG1 H 0.945 . 1 823 70 70 VAL HG2 H 0.852 . 1 824 70 70 VAL C C 174.000 . 1 825 70 70 VAL CA C 60.635 . 1 826 70 70 VAL CB C 34.663 . 1 827 70 70 VAL CG1 C 21.302 . 1 828 70 70 VAL CG2 C 20.682 . 1 829 70 70 VAL N N 126.779 . 1 830 71 71 LEU H H 8.087 . 1 831 71 71 LEU HA H 5.038 . 1 832 71 71 LEU HB2 H 1.537 . 1 833 71 71 LEU HB3 H 1.679 . 1 834 71 71 LEU HG H 1.680 . 1 835 71 71 LEU HD1 H 0.976 . 1 836 71 71 LEU HD2 H 0.870 . 1 837 71 71 LEU C C 177.830 . 1 838 71 71 LEU CA C 53.894 . 1 839 71 71 LEU CB C 42.786 . 1 840 71 71 LEU CG C 27.680 . 1 841 71 71 LEU CD1 C 25.000 . 1 842 71 71 LEU CD2 C 24.040 . 1 843 71 71 LEU N N 123.269 . 1 844 72 72 ARG H H 8.593 . 1 845 72 72 ARG HA H 4.297 . 1 846 72 72 ARG HB2 H 1.552 . 1 847 72 72 ARG HB3 H 1.778 . 1 848 72 72 ARG HG2 H 1.540 . 2 849 72 72 ARG HG3 H 1.540 . 2 850 72 72 ARG HD2 H 3.163 . 2 851 72 72 ARG HD3 H 3.163 . 2 852 72 72 ARG C C 175.350 . 1 853 72 72 ARG CA C 55.686 . 1 854 72 72 ARG CB C 31.186 . 1 855 72 72 ARG CG C 27.182 . 1 856 72 72 ARG CD C 43.440 . 1 857 72 72 ARG N N 123.594 . 1 858 73 73 LEU H H 8.306 . 1 859 73 73 LEU HA H 4.399 . 1 860 73 73 LEU HB2 H 1.575 . 1 861 73 73 LEU HB3 H 1.657 . 1 862 73 73 LEU HG H 1.625 . 1 863 73 73 LEU HD1 H 0.934 . 1 864 73 73 LEU HD2 H 0.880 . 1 865 73 73 LEU C C 177.450 . 1 866 73 73 LEU CA C 54.912 . 1 867 73 73 LEU CB C 42.469 . 1 868 73 73 LEU CG C 27.250 . 1 869 73 73 LEU CD1 C 24.978 . 1 870 73 73 LEU CD2 C 23.380 . 1 871 73 73 LEU N N 124.281 . 1 872 74 74 ARG H H 8.376 . 1 873 74 74 ARG HA H 4.325 . 1 874 74 74 ARG HB2 H 1.801 . 1 875 74 74 ARG HB3 H 1.887 . 1 876 74 74 ARG HG2 H 1.646 . 1 877 74 74 ARG HG3 H 1.495 . 1 878 74 74 ARG HD2 H 3.219 . 2 879 74 74 ARG HD3 H 3.219 . 2 880 74 74 ARG C C 176.870 . 1 881 74 74 ARG CA C 56.380 . 1 882 74 74 ARG CB C 30.660 . 1 883 74 74 ARG CG C 27.035 . 1 884 74 74 ARG CD C 43.352 . 1 885 74 74 ARG N N 121.714 . 1 886 75 75 GLY H H 8.421 . 1 887 75 75 GLY HA2 H 3.974 . 2 888 75 75 GLY HA3 H 3.974 . 2 889 75 75 GLY C C 173.680 . 1 890 75 75 GLY CA C 45.256 . 1 891 75 75 GLY N N 110.849 . 1 892 76 76 GLY H H 7.918 . 1 893 76 76 GLY HA2 H 3.744 . 1 894 76 76 GLY HA3 H 3.815 . 1 895 76 76 GLY C C 179.150 . 1 896 76 76 GLY CA C 46.037 . 1 897 76 76 GLY N N 115.088 . 1 stop_ save_