data_10050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of N-terminal ubiquitin-like domain of human NEDD8 ultimate buster-1 ; _BMRB_accession_number 10050 _BMRB_flat_file_name bmr10050.str _Entry_type original _Submission_date 2006-11-09 _Accession_date 2006-11-09 _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 Yoneyama M. . . 2 Koshiba S. . . 3 Tochio N. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 403 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-13 original author . stop_ _Original_release_date 2008-08-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of N-terminal ubiquitin-like domain of human NEDD8 ultimate buster-1 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yoneyama M. . . 2 Koshiba S. . . 3 Tochio N. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NEDD8 ultimate buster-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NEDD8 ultimate buster-1' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ubiquitin-like domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GSSGSSGDNYRTTGIATIEV FLPPRLKKDRKNLLETRLHI TGRELRSKIAETFGLQENYI KIVINKKQLQLGKTLEEQGV AHNVKAMVLELKQSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 ASN 10 TYR 11 ARG 12 THR 13 THR 14 GLY 15 ILE 16 ALA 17 THR 18 ILE 19 GLU 20 VAL 21 PHE 22 LEU 23 PRO 24 PRO 25 ARG 26 LEU 27 LYS 28 LYS 29 ASP 30 ARG 31 LYS 32 ASN 33 LEU 34 LEU 35 GLU 36 THR 37 ARG 38 LEU 39 HIS 40 ILE 41 THR 42 GLY 43 ARG 44 GLU 45 LEU 46 ARG 47 SER 48 LYS 49 ILE 50 ALA 51 GLU 52 THR 53 PHE 54 GLY 55 LEU 56 GLN 57 GLU 58 ASN 59 TYR 60 ILE 61 LYS 62 ILE 63 VAL 64 ILE 65 ASN 66 LYS 67 LYS 68 GLN 69 LEU 70 GLN 71 LEU 72 GLY 73 LYS 74 THR 75 LEU 76 GLU 77 GLU 78 GLN 79 GLY 80 VAL 81 ALA 82 HIS 83 ASN 84 VAL 85 LYS 86 ALA 87 MET 88 VAL 89 LEU 90 GLU 91 LEU 92 LYS 93 GLN 94 SER 95 SER 96 GLY 97 PRO 98 SER 99 SER 100 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1WJU "Solution Structure Of N-Terminal Ubiquitin-Like Domain Of Human Nedd8 Ultimate Buster-1" 100.00 100 100.00 100.00 2.66e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P040301-74 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Jhonson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Kujira _Version 0.896 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version 1.0.8 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'NEDD8 ultimate buster-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 7 7 GLY HA2 H 3.982 0.030 1 2 7 7 GLY HA3 H 3.982 0.030 1 3 7 7 GLY C C 174.115 0.300 1 4 7 7 GLY CA C 45.417 0.300 1 5 8 8 ASP H H 8.187 0.030 1 6 8 8 ASP HA H 4.604 0.030 1 7 8 8 ASP HB2 H 2.678 0.030 2 8 8 8 ASP HB3 H 2.618 0.030 2 9 8 8 ASP C C 176.369 0.300 1 10 8 8 ASP CA C 54.583 0.300 1 11 8 8 ASP CB C 41.149 0.300 1 12 8 8 ASP N N 120.464 0.300 1 13 9 9 ASN H H 8.383 0.030 1 14 9 9 ASN HA H 4.658 0.030 1 15 9 9 ASN HB2 H 2.791 0.030 2 16 9 9 ASN HB3 H 2.723 0.030 2 17 9 9 ASN C C 175.646 0.300 1 18 9 9 ASN CA C 53.636 0.300 1 19 9 9 ASN CB C 38.718 0.300 1 20 9 9 ASN N N 118.977 0.300 1 21 10 10 TYR H H 8.164 0.030 1 22 10 10 TYR HA H 4.415 0.030 1 23 10 10 TYR HB2 H 2.897 0.030 1 24 10 10 TYR HB3 H 2.897 0.030 1 25 10 10 TYR HD1 H 6.993 0.030 1 26 10 10 TYR HD2 H 6.993 0.030 1 27 10 10 TYR HE1 H 6.796 0.030 1 28 10 10 TYR HE2 H 6.796 0.030 1 29 10 10 TYR C C 176.422 0.300 1 30 10 10 TYR CA C 59.032 0.300 1 31 10 10 TYR CB C 38.078 0.300 1 32 10 10 TYR CD1 C 133.128 0.300 1 33 10 10 TYR CD2 C 133.128 0.300 1 34 10 10 TYR CE1 C 118.230 0.300 1 35 10 10 TYR CE2 C 118.230 0.300 1 36 10 10 TYR N N 121.030 0.300 1 37 11 11 ARG H H 8.104 0.030 1 38 11 11 ARG HA H 4.141 0.030 1 39 11 11 ARG HB2 H 1.810 0.030 2 40 11 11 ARG HB3 H 1.763 0.030 2 41 11 11 ARG HG2 H 1.548 0.030 1 42 11 11 ARG HG3 H 1.548 0.030 1 43 11 11 ARG HD2 H 3.166 0.030 1 44 11 11 ARG HD3 H 3.166 0.030 1 45 11 11 ARG C C 176.714 0.300 1 46 11 11 ARG CA C 56.934 0.300 1 47 11 11 ARG CB C 30.683 0.300 1 48 11 11 ARG CG C 27.313 0.300 1 49 11 11 ARG CD C 43.274 0.300 1 50 11 11 ARG N N 121.285 0.300 1 51 12 12 THR H H 8.069 0.030 1 52 12 12 THR HA H 4.351 0.030 1 53 12 12 THR HB H 4.264 0.030 1 54 12 12 THR HG2 H 1.200 0.030 1 55 12 12 THR C C 175.223 0.300 1 56 12 12 THR CA C 62.453 0.300 1 57 12 12 THR CB C 69.547 0.300 1 58 12 12 THR CG2 C 21.616 0.300 1 59 12 12 THR N N 113.209 0.300 1 60 13 13 THR H H 8.070 0.030 1 61 13 13 THR HA H 4.409 0.030 1 62 13 13 THR HB H 4.268 0.030 1 63 13 13 THR HG2 H 1.237 0.030 1 64 13 13 THR C C 175.506 0.300 1 65 13 13 THR CA C 62.204 0.300 1 66 13 13 THR CB C 70.457 0.300 1 67 13 13 THR CG2 C 21.616 0.300 1 68 13 13 THR N N 113.990 0.300 1 69 14 14 GLY H H 8.490 0.030 1 70 14 14 GLY HA2 H 4.052 0.030 2 71 14 14 GLY HA3 H 3.854 0.030 2 72 14 14 GLY C C 173.309 0.300 1 73 14 14 GLY CA C 45.723 0.300 1 74 14 14 GLY N N 110.740 0.300 1 75 15 15 ILE H H 7.916 0.030 1 76 15 15 ILE HA H 4.286 0.030 1 77 15 15 ILE HB H 1.683 0.030 1 78 15 15 ILE HG12 H 1.422 0.030 2 79 15 15 ILE HG13 H 0.945 0.030 2 80 15 15 ILE HG2 H 0.782 0.030 1 81 15 15 ILE HD1 H 0.789 0.030 1 82 15 15 ILE C C 174.648 0.300 1 83 15 15 ILE CA C 60.842 0.300 1 84 15 15 ILE CB C 39.651 0.300 1 85 15 15 ILE CG1 C 27.697 0.300 1 86 15 15 ILE CG2 C 17.935 0.300 1 87 15 15 ILE CD1 C 13.027 0.300 1 88 15 15 ILE N N 120.553 0.300 1 89 16 16 ALA H H 8.733 0.030 1 90 16 16 ALA HA H 4.857 0.030 1 91 16 16 ALA HB H 1.199 0.030 1 92 16 16 ALA C C 176.029 0.300 1 93 16 16 ALA CA C 50.481 0.300 1 94 16 16 ALA CB C 21.576 0.300 1 95 16 16 ALA N N 130.080 0.300 1 96 17 17 THR H H 9.708 0.030 1 97 17 17 THR HA H 4.786 0.030 1 98 17 17 THR HB H 4.031 0.030 1 99 17 17 THR HG2 H 1.136 0.030 1 100 17 17 THR C C 173.778 0.300 1 101 17 17 THR CA C 62.477 0.300 1 102 17 17 THR CB C 69.612 0.300 1 103 17 17 THR CG2 C 22.775 0.300 1 104 17 17 THR N N 118.521 0.300 1 105 18 18 ILE H H 9.149 0.030 1 106 18 18 ILE HA H 4.586 0.030 1 107 18 18 ILE HB H 1.831 0.030 1 108 18 18 ILE HG12 H 1.329 0.030 2 109 18 18 ILE HG13 H 1.009 0.030 2 110 18 18 ILE HG2 H 0.656 0.030 1 111 18 18 ILE HD1 H 0.554 0.030 1 112 18 18 ILE C C 174.641 0.300 1 113 18 18 ILE CA C 59.199 0.300 1 114 18 18 ILE CB C 39.745 0.300 1 115 18 18 ILE CG1 C 26.605 0.300 1 116 18 18 ILE CG2 C 17.692 0.300 1 117 18 18 ILE CD1 C 13.185 0.300 1 118 18 18 ILE N N 125.883 0.300 1 119 19 19 GLU H H 8.631 0.030 1 120 19 19 GLU HA H 4.798 0.030 1 121 19 19 GLU HB2 H 1.943 0.030 2 122 19 19 GLU HB3 H 1.815 0.030 2 123 19 19 GLU HG2 H 2.101 0.030 2 124 19 19 GLU HG3 H 1.792 0.030 2 125 19 19 GLU C C 174.762 0.300 1 126 19 19 GLU CA C 55.161 0.300 1 127 19 19 GLU CB C 30.733 0.300 1 128 19 19 GLU CG C 36.516 0.300 1 129 19 19 GLU N N 127.262 0.300 1 130 20 20 VAL H H 8.743 0.030 1 131 20 20 VAL HA H 4.615 0.030 1 132 20 20 VAL HB H 1.636 0.030 1 133 20 20 VAL HG1 H 0.537 0.030 1 134 20 20 VAL HG2 H 0.829 0.030 1 135 20 20 VAL C C 175.095 0.300 1 136 20 20 VAL CA C 61.631 0.300 1 137 20 20 VAL CB C 33.173 0.300 1 138 20 20 VAL CG1 C 22.244 0.300 2 139 20 20 VAL CG2 C 21.885 0.300 2 140 20 20 VAL N N 125.939 0.300 1 141 21 21 PHE H H 9.248 0.030 1 142 21 21 PHE HA H 4.693 0.030 1 143 21 21 PHE HB2 H 3.149 0.030 1 144 21 21 PHE HB3 H 3.149 0.030 1 145 21 21 PHE HD1 H 7.272 0.030 1 146 21 21 PHE HD2 H 7.272 0.030 1 147 21 21 PHE HE1 H 7.252 0.030 1 148 21 21 PHE HE2 H 7.252 0.030 1 149 21 21 PHE HZ H 7.248 0.030 1 150 21 21 PHE C C 174.742 0.300 1 151 21 21 PHE CA C 56.973 0.300 1 152 21 21 PHE CB C 39.493 0.300 1 153 21 21 PHE CD1 C 131.732 0.300 1 154 21 21 PHE CD2 C 131.732 0.300 1 155 21 21 PHE CE1 C 131.283 0.300 1 156 21 21 PHE CE2 C 131.283 0.300 1 157 21 21 PHE CZ C 129.553 0.300 1 158 21 21 PHE N N 129.621 0.300 1 159 22 22 LEU H H 8.307 0.030 1 160 22 22 LEU HA H 4.446 0.030 1 161 22 22 LEU HB2 H 1.481 0.030 2 162 22 22 LEU HB3 H 1.306 0.030 2 163 22 22 LEU HG H 1.188 0.030 1 164 22 22 LEU HD1 H 0.461 0.030 1 165 22 22 LEU HD2 H 0.316 0.030 1 166 22 22 LEU C C 173.746 0.300 1 167 22 22 LEU CA C 52.672 0.300 1 168 22 22 LEU CB C 41.663 0.300 1 169 22 22 LEU CG C 27.085 0.300 1 170 22 22 LEU CD1 C 25.274 0.300 2 171 22 22 LEU CD2 C 22.297 0.300 2 172 22 22 LEU N N 124.272 0.300 1 173 23 23 PRO HA H 4.908 0.030 1 174 23 23 PRO HB2 H 2.638 0.030 2 175 23 23 PRO HB3 H 1.810 0.030 2 176 23 23 PRO HG2 H 2.107 0.030 2 177 23 23 PRO HG3 H 1.944 0.030 2 178 23 23 PRO HD2 H 3.705 0.030 2 179 23 23 PRO HD3 H 3.339 0.030 2 180 23 23 PRO CA C 61.641 0.300 1 181 23 23 PRO CB C 31.418 0.300 1 182 23 23 PRO CG C 28.140 0.300 1 183 23 23 PRO CD C 50.113 0.300 1 184 24 24 PRO HA H 4.278 0.030 1 185 24 24 PRO HB2 H 2.406 0.030 2 186 24 24 PRO HB3 H 2.002 0.030 2 187 24 24 PRO HG2 H 2.184 0.030 2 188 24 24 PRO HG3 H 2.100 0.030 2 189 24 24 PRO HD2 H 3.979 0.030 2 190 24 24 PRO HD3 H 3.928 0.030 2 191 24 24 PRO C C 178.330 0.300 1 192 24 24 PRO CA C 65.395 0.300 1 193 24 24 PRO CB C 32.086 0.300 1 194 24 24 PRO CG C 27.494 0.300 1 195 24 24 PRO CD C 51.186 0.300 1 196 25 25 ARG H H 8.457 0.030 1 197 25 25 ARG HA H 4.246 0.030 1 198 25 25 ARG HB2 H 1.954 0.030 2 199 25 25 ARG HB3 H 1.780 0.030 2 200 25 25 ARG HG2 H 1.465 0.030 1 201 25 25 ARG HG3 H 1.465 0.030 1 202 25 25 ARG HD2 H 3.155 0.030 1 203 25 25 ARG HD3 H 3.155 0.030 1 204 25 25 ARG C C 176.684 0.300 1 205 25 25 ARG CA C 57.854 0.300 1 206 25 25 ARG CB C 29.323 0.300 1 207 25 25 ARG CG C 27.450 0.300 1 208 25 25 ARG CD C 43.027 0.300 1 209 25 25 ARG N N 115.773 0.300 1 210 26 26 LEU H H 7.848 0.030 1 211 26 26 LEU HA H 4.360 0.030 1 212 26 26 LEU HB2 H 1.639 0.030 1 213 26 26 LEU HB3 H 1.639 0.030 1 214 26 26 LEU HG H 1.560 0.030 1 215 26 26 LEU HD1 H 0.952 0.030 1 216 26 26 LEU HD2 H 0.920 0.030 1 217 26 26 LEU C C 176.396 0.300 1 218 26 26 LEU CA C 54.929 0.300 1 219 26 26 LEU CB C 42.658 0.300 1 220 26 26 LEU CG C 27.792 0.300 1 221 26 26 LEU CD1 C 25.884 0.300 2 222 26 26 LEU CD2 C 22.834 0.300 2 223 26 26 LEU N N 119.035 0.300 1 224 27 27 LYS H H 7.788 0.030 1 225 27 27 LYS HA H 4.022 0.030 1 226 27 27 LYS HB2 H 1.873 0.030 1 227 27 27 LYS HB3 H 1.873 0.030 1 228 27 27 LYS HG2 H 1.452 0.030 2 229 27 27 LYS HG3 H 1.412 0.030 2 230 27 27 LYS HD2 H 1.722 0.030 1 231 27 27 LYS HD3 H 1.722 0.030 1 232 27 27 LYS HE2 H 3.015 0.030 1 233 27 27 LYS HE3 H 3.015 0.030 1 234 27 27 LYS C C 176.005 0.300 1 235 27 27 LYS CA C 57.351 0.300 1 236 27 27 LYS CB C 31.712 0.300 1 237 27 27 LYS CG C 24.765 0.300 1 238 27 27 LYS CD C 29.255 0.300 1 239 27 27 LYS CE C 42.285 0.300 1 240 27 27 LYS N N 118.402 0.300 1 241 28 28 LYS H H 8.432 0.030 1 242 28 28 LYS HA H 4.545 0.030 1 243 28 28 LYS HB2 H 1.926 0.030 2 244 28 28 LYS HB3 H 1.739 0.030 2 245 28 28 LYS HG2 H 1.438 0.030 1 246 28 28 LYS HG3 H 1.438 0.030 1 247 28 28 LYS HD2 H 1.690 0.030 1 248 28 28 LYS HD3 H 1.690 0.030 1 249 28 28 LYS HE2 H 3.076 0.030 2 250 28 28 LYS HE3 H 3.030 0.030 2 251 28 28 LYS C C 176.102 0.300 1 252 28 28 LYS CA C 55.097 0.300 1 253 28 28 LYS CB C 33.256 0.300 1 254 28 28 LYS CG C 24.623 0.300 1 255 28 28 LYS CE C 42.353 0.300 1 256 28 28 LYS N N 122.710 0.300 1 257 29 29 ASP HA H 4.623 0.030 1 258 29 29 ASP HB2 H 2.722 0.030 2 259 29 29 ASP HB3 H 2.675 0.030 2 260 29 29 ASP C C 175.915 0.300 1 261 29 29 ASP CA C 54.483 0.300 1 262 29 29 ASP CB C 40.909 0.300 1 263 30 30 ARG H H 7.986 0.030 1 264 30 30 ARG HA H 4.373 0.030 1 265 30 30 ARG HB2 H 1.889 0.030 2 266 30 30 ARG HB3 H 1.816 0.030 2 267 30 30 ARG HG2 H 1.626 0.030 1 268 30 30 ARG HG3 H 1.626 0.030 1 269 30 30 ARG HD2 H 3.225 0.030 1 270 30 30 ARG HD3 H 3.225 0.030 1 271 30 30 ARG C C 175.482 0.300 1 272 30 30 ARG CA C 55.839 0.300 1 273 30 30 ARG CB C 31.424 0.300 1 274 30 30 ARG CG C 26.765 0.300 1 275 30 30 ARG CD C 43.521 0.300 1 276 30 30 ARG N N 119.481 0.300 1 277 31 31 LYS H H 8.235 0.030 1 278 31 31 LYS HA H 4.190 0.030 1 279 31 31 LYS HB2 H 1.656 0.030 1 280 31 31 LYS HB3 H 1.656 0.030 1 281 31 31 LYS HG2 H 1.365 0.030 2 282 31 31 LYS HG3 H 1.253 0.030 2 283 31 31 LYS HD2 H 1.637 0.030 1 284 31 31 LYS HD3 H 1.637 0.030 1 285 31 31 LYS HE2 H 2.922 0.030 1 286 31 31 LYS HE3 H 2.922 0.030 1 287 31 31 LYS C C 175.785 0.300 1 288 31 31 LYS CA C 56.523 0.300 1 289 31 31 LYS CB C 32.872 0.300 1 290 31 31 LYS CG C 24.718 0.300 1 291 31 31 LYS CD C 29.345 0.300 1 292 31 31 LYS CE C 41.955 0.300 1 293 31 31 LYS N N 120.739 0.300 1 294 32 32 ASN H H 8.699 0.030 1 295 32 32 ASN HA H 4.950 0.030 1 296 32 32 ASN HB2 H 3.027 0.030 2 297 32 32 ASN HB3 H 2.359 0.030 2 298 32 32 ASN HD21 H 6.995 0.030 2 299 32 32 ASN HD22 H 6.700 0.030 2 300 32 32 ASN C C 172.973 0.300 1 301 32 32 ASN CA C 52.606 0.300 1 302 32 32 ASN CB C 40.079 0.300 1 303 32 32 ASN N N 123.207 0.300 1 304 32 32 ASN ND2 N 113.856 0.300 1 305 33 33 LEU H H 8.397 0.030 1 306 33 33 LEU HA H 5.156 0.030 1 307 33 33 LEU HB2 H 1.740 0.030 2 308 33 33 LEU HB3 H 1.297 0.030 2 309 33 33 LEU HG H 1.534 0.030 1 310 33 33 LEU HD1 H 0.771 0.030 1 311 33 33 LEU HD2 H 0.878 0.030 1 312 33 33 LEU C C 176.095 0.300 1 313 33 33 LEU CA C 54.017 0.300 1 314 33 33 LEU CB C 43.826 0.300 1 315 33 33 LEU CG C 27.038 0.300 1 316 33 33 LEU CD1 C 23.411 0.300 2 317 33 33 LEU CD2 C 25.225 0.300 2 318 33 33 LEU N N 122.868 0.300 1 319 34 34 LEU H H 9.085 0.030 1 320 34 34 LEU HA H 4.670 0.030 1 321 34 34 LEU HB2 H 1.636 0.030 2 322 34 34 LEU HB3 H 1.403 0.030 2 323 34 34 LEU HG H 1.548 0.030 1 324 34 34 LEU HD1 H 0.877 0.030 1 325 34 34 LEU HD2 H 0.749 0.030 1 326 34 34 LEU C C 174.657 0.300 1 327 34 34 LEU CA C 53.865 0.300 1 328 34 34 LEU CB C 46.284 0.300 1 329 34 34 LEU CG C 27.321 0.300 1 330 34 34 LEU CD1 C 25.252 0.300 2 331 34 34 LEU CD2 C 26.300 0.300 2 332 34 34 LEU N N 124.894 0.300 1 333 35 35 GLU H H 8.658 0.030 1 334 35 35 GLU HA H 5.245 0.030 1 335 35 35 GLU HB2 H 1.899 0.030 2 336 35 35 GLU HB3 H 1.838 0.030 2 337 35 35 GLU HG2 H 2.201 0.030 2 338 35 35 GLU HG3 H 2.123 0.030 2 339 35 35 GLU C C 176.339 0.300 1 340 35 35 GLU CA C 55.160 0.300 1 341 35 35 GLU CB C 31.218 0.300 1 342 35 35 GLU CG C 37.001 0.300 1 343 35 35 GLU N N 125.624 0.300 1 344 36 36 THR H H 9.150 0.030 1 345 36 36 THR HA H 4.716 0.030 1 346 36 36 THR HB H 3.748 0.030 1 347 36 36 THR HG2 H 0.850 0.030 1 348 36 36 THR C C 172.155 0.300 1 349 36 36 THR CA C 60.189 0.300 1 350 36 36 THR CB C 69.964 0.300 1 351 36 36 THR CG2 C 19.043 0.300 1 352 36 36 THR N N 118.307 0.300 1 353 37 37 ARG H H 8.464 0.030 1 354 37 37 ARG HA H 4.903 0.030 1 355 37 37 ARG HB2 H 2.049 0.030 2 356 37 37 ARG HB3 H 1.682 0.030 2 357 37 37 ARG HG2 H 1.851 0.030 2 358 37 37 ARG HG3 H 1.715 0.030 2 359 37 37 ARG HD2 H 3.288 0.030 1 360 37 37 ARG HD3 H 3.288 0.030 1 361 37 37 ARG C C 178.311 0.300 1 362 37 37 ARG CA C 56.109 0.300 1 363 37 37 ARG CB C 31.259 0.300 1 364 37 37 ARG CG C 28.516 0.300 1 365 37 37 ARG CD C 43.111 0.300 1 366 37 37 ARG N N 125.218 0.300 1 367 38 38 LEU H H 8.706 0.030 1 368 38 38 LEU HA H 4.320 0.030 1 369 38 38 LEU HB2 H 1.795 0.030 2 370 38 38 LEU HB3 H 1.477 0.030 2 371 38 38 LEU HG H 1.535 0.030 1 372 38 38 LEU HD1 H 0.812 0.030 1 373 38 38 LEU HD2 H 0.525 0.030 1 374 38 38 LEU C C 176.005 0.300 1 375 38 38 LEU CA C 55.820 0.300 1 376 38 38 LEU CB C 42.301 0.300 1 377 38 38 LEU CG C 26.943 0.300 1 378 38 38 LEU CD1 C 25.472 0.300 2 379 38 38 LEU CD2 C 23.139 0.300 2 380 38 38 LEU N N 117.436 0.300 1 381 39 39 HIS H H 7.576 0.030 1 382 39 39 HIS HA H 4.763 0.030 1 383 39 39 HIS HB2 H 3.383 0.030 2 384 39 39 HIS HB3 H 3.068 0.030 2 385 39 39 HIS HD2 H 6.946 0.030 1 386 39 39 HIS HE1 H 7.682 0.030 1 387 39 39 HIS C C 174.883 0.300 1 388 39 39 HIS CA C 56.686 0.300 1 389 39 39 HIS CB C 30.144 0.300 1 390 39 39 HIS CD2 C 119.402 0.300 1 391 39 39 HIS CE1 C 138.816 0.300 1 392 39 39 HIS N N 114.796 0.300 1 393 40 40 ILE H H 6.335 0.030 1 394 40 40 ILE HA H 4.364 0.030 1 395 40 40 ILE HB H 2.000 0.030 1 396 40 40 ILE HG12 H 1.204 0.030 1 397 40 40 ILE HG13 H 1.204 0.030 1 398 40 40 ILE HG2 H 0.660 0.030 1 399 40 40 ILE HD1 H 0.750 0.030 1 400 40 40 ILE C C 175.093 0.300 1 401 40 40 ILE CA C 60.628 0.300 1 402 40 40 ILE CB C 38.430 0.300 1 403 40 40 ILE CG1 C 24.537 0.300 1 404 40 40 ILE CG2 C 17.311 0.300 1 405 40 40 ILE CD1 C 14.497 0.300 1 406 40 40 ILE N N 112.451 0.300 1 407 41 41 THR H H 8.647 0.030 1 408 41 41 THR HA H 4.591 0.030 1 409 41 41 THR HB H 4.603 0.030 1 410 41 41 THR HG2 H 1.266 0.030 1 411 41 41 THR C C 177.294 0.300 1 412 41 41 THR CA C 61.204 0.300 1 413 41 41 THR CB C 72.010 0.300 1 414 41 41 THR CG2 C 22.116 0.300 1 415 41 41 THR N N 109.245 0.300 1 416 42 42 GLY H H 8.253 0.030 1 417 42 42 GLY HA2 H 4.219 0.030 2 418 42 42 GLY HA3 H 3.758 0.030 2 419 42 42 GLY C C 175.021 0.300 1 420 42 42 GLY CA C 48.203 0.300 1 421 42 42 GLY N N 105.803 0.300 1 422 43 43 ARG H H 9.282 0.030 1 423 43 43 ARG HA H 3.826 0.030 1 424 43 43 ARG HB2 H 1.962 0.030 2 425 43 43 ARG HB3 H 1.862 0.030 2 426 43 43 ARG HG2 H 1.656 0.030 1 427 43 43 ARG HG3 H 1.656 0.030 1 428 43 43 ARG HD2 H 3.286 0.030 2 429 43 43 ARG HD3 H 3.169 0.030 2 430 43 43 ARG C C 178.615 0.300 1 431 43 43 ARG CA C 60.268 0.300 1 432 43 43 ARG CB C 30.049 0.300 1 433 43 43 ARG CG C 27.431 0.300 1 434 43 43 ARG CD C 42.944 0.300 1 435 43 43 ARG N N 123.227 0.300 1 436 44 44 GLU H H 7.728 0.030 1 437 44 44 GLU HA H 4.128 0.030 1 438 44 44 GLU HB2 H 2.376 0.030 2 439 44 44 GLU HB3 H 2.070 0.030 2 440 44 44 GLU HG2 H 2.281 0.030 1 441 44 44 GLU HG3 H 2.281 0.030 1 442 44 44 GLU C C 179.211 0.300 1 443 44 44 GLU CA C 59.305 0.300 1 444 44 44 GLU CB C 29.799 0.300 1 445 44 44 GLU CG C 37.917 0.300 1 446 44 44 GLU N N 121.111 0.300 1 447 45 45 LEU H H 8.328 0.030 1 448 45 45 LEU HA H 4.051 0.030 1 449 45 45 LEU HB2 H 2.041 0.030 2 450 45 45 LEU HB3 H 1.518 0.030 2 451 45 45 LEU HG H 1.533 0.030 1 452 45 45 LEU HD1 H 0.888 0.030 1 453 45 45 LEU HD2 H 0.827 0.030 1 454 45 45 LEU C C 177.752 0.300 1 455 45 45 LEU CA C 58.052 0.300 1 456 45 45 LEU CB C 40.653 0.300 1 457 45 45 LEU CG C 27.285 0.300 1 458 45 45 LEU CD1 C 22.886 0.300 2 459 45 45 LEU CD2 C 25.637 0.300 2 460 45 45 LEU N N 121.677 0.300 1 461 46 46 ARG H H 8.753 0.030 1 462 46 46 ARG HA H 3.674 0.030 1 463 46 46 ARG HB2 H 2.315 0.030 2 464 46 46 ARG HB3 H 1.520 0.030 2 465 46 46 ARG HG2 H 1.604 0.030 1 466 46 46 ARG HG3 H 1.604 0.030 1 467 46 46 ARG HD2 H 3.779 0.030 2 468 46 46 ARG HD3 H 2.980 0.030 2 469 46 46 ARG HE H 8.098 0.030 1 470 46 46 ARG C C 177.378 0.300 1 471 46 46 ARG CA C 60.795 0.300 1 472 46 46 ARG CB C 30.482 0.300 1 473 46 46 ARG CG C 27.203 0.300 1 474 46 46 ARG CD C 43.733 0.300 1 475 46 46 ARG N N 119.777 0.300 1 476 46 46 ARG NE N 84.244 0.300 1 477 47 47 SER H H 8.050 0.030 1 478 47 47 SER HA H 4.101 0.030 1 479 47 47 SER HB2 H 4.014 0.030 1 480 47 47 SER HB3 H 4.014 0.030 1 481 47 47 SER C C 176.297 0.300 1 482 47 47 SER CA C 62.061 0.300 1 483 47 47 SER CB C 62.911 0.300 1 484 47 47 SER N N 114.103 0.300 1 485 48 48 LYS H H 8.157 0.030 1 486 48 48 LYS HA H 4.266 0.030 1 487 48 48 LYS HB2 H 2.035 0.030 2 488 48 48 LYS HB3 H 1.960 0.030 2 489 48 48 LYS HG2 H 1.530 0.030 1 490 48 48 LYS HG3 H 1.530 0.030 1 491 48 48 LYS HD2 H 1.683 0.030 1 492 48 48 LYS HD3 H 1.683 0.030 1 493 48 48 LYS HE2 H 3.033 0.030 2 494 48 48 LYS HE3 H 2.981 0.030 2 495 48 48 LYS C C 180.622 0.300 1 496 48 48 LYS CA C 58.719 0.300 1 497 48 48 LYS CB C 32.078 0.300 1 498 48 48 LYS CG C 24.553 0.300 1 499 48 48 LYS CD C 28.587 0.300 1 500 48 48 LYS CE C 41.791 0.300 1 501 48 48 LYS N N 121.971 0.300 1 502 49 49 ILE H H 8.829 0.030 1 503 49 49 ILE HA H 3.624 0.030 1 504 49 49 ILE HB H 1.933 0.030 1 505 49 49 ILE HG12 H 1.887 0.030 2 506 49 49 ILE HG13 H 0.955 0.030 2 507 49 49 ILE HG2 H 0.879 0.030 1 508 49 49 ILE HD1 H 0.682 0.030 1 509 49 49 ILE C C 176.809 0.300 1 510 49 49 ILE CA C 66.315 0.300 1 511 49 49 ILE CB C 37.976 0.300 1 512 49 49 ILE CG1 C 31.551 0.300 1 513 49 49 ILE CG2 C 17.181 0.300 1 514 49 49 ILE CD1 C 13.356 0.300 1 515 49 49 ILE N N 122.546 0.300 1 516 50 50 ALA H H 8.445 0.030 1 517 50 50 ALA HA H 3.895 0.030 1 518 50 50 ALA HB H 1.509 0.030 1 519 50 50 ALA C C 179.430 0.300 1 520 50 50 ALA CA C 56.211 0.300 1 521 50 50 ALA CB C 17.496 0.300 1 522 50 50 ALA N N 122.018 0.300 1 523 51 51 GLU H H 8.545 0.030 1 524 51 51 GLU HA H 4.118 0.030 1 525 51 51 GLU HB2 H 2.181 0.030 2 526 51 51 GLU HB3 H 2.084 0.030 2 527 51 51 GLU HG2 H 2.378 0.030 2 528 51 51 GLU HG3 H 2.290 0.030 2 529 51 51 GLU C C 179.383 0.300 1 530 51 51 GLU CA C 58.804 0.300 1 531 51 51 GLU CB C 30.071 0.300 1 532 51 51 GLU CG C 36.047 0.300 1 533 51 51 GLU N N 116.261 0.300 1 534 52 52 THR H H 8.100 0.030 1 535 52 52 THR HA H 3.712 0.030 1 536 52 52 THR HB H 3.550 0.030 1 537 52 52 THR HG2 H 0.288 0.030 1 538 52 52 THR C C 175.462 0.300 1 539 52 52 THR CA C 66.763 0.300 1 540 52 52 THR CB C 69.224 0.300 1 541 52 52 THR CG2 C 20.279 0.300 1 542 52 52 THR N N 115.326 0.300 1 543 53 53 PHE H H 7.655 0.030 1 544 53 53 PHE HA H 4.798 0.030 1 545 53 53 PHE HB2 H 3.440 0.030 2 546 53 53 PHE HB3 H 2.549 0.030 2 547 53 53 PHE HD1 H 7.499 0.030 1 548 53 53 PHE HD2 H 7.499 0.030 1 549 53 53 PHE HE1 H 7.193 0.030 1 550 53 53 PHE HE2 H 7.193 0.030 1 551 53 53 PHE HZ H 7.097 0.030 1 552 53 53 PHE C C 174.744 0.300 1 553 53 53 PHE CA C 58.004 0.300 1 554 53 53 PHE CB C 39.195 0.300 1 555 53 53 PHE CD1 C 132.531 0.300 1 556 53 53 PHE CD2 C 132.531 0.300 1 557 53 53 PHE CE1 C 130.763 0.300 1 558 53 53 PHE CE2 C 130.763 0.300 1 559 53 53 PHE CZ C 129.615 0.300 1 560 53 53 PHE N N 114.529 0.300 1 561 54 54 GLY H H 7.580 0.030 1 562 54 54 GLY HA2 H 4.048 0.030 2 563 54 54 GLY HA3 H 3.998 0.030 2 564 54 54 GLY C C 174.861 0.300 1 565 54 54 GLY CA C 47.496 0.300 1 566 54 54 GLY N N 109.552 0.300 1 567 55 55 LEU H H 8.611 0.030 1 568 55 55 LEU HA H 4.728 0.030 1 569 55 55 LEU HB2 H 1.674 0.030 2 570 55 55 LEU HB3 H 1.335 0.030 2 571 55 55 LEU HG H 1.564 0.030 1 572 55 55 LEU HD1 H 0.780 0.030 1 573 55 55 LEU HD2 H 0.852 0.030 1 574 55 55 LEU C C 175.337 0.300 1 575 55 55 LEU CA C 52.606 0.300 1 576 55 55 LEU CB C 44.966 0.300 1 577 55 55 LEU CG C 26.873 0.300 1 578 55 55 LEU CD1 C 26.821 0.300 2 579 55 55 LEU CD2 C 23.246 0.300 2 580 55 55 LEU N N 119.442 0.300 1 581 56 56 GLN H H 8.699 0.030 1 582 56 56 GLN HA H 4.497 0.030 1 583 56 56 GLN HB2 H 2.203 0.030 2 584 56 56 GLN HB3 H 2.100 0.030 2 585 56 56 GLN HG2 H 2.374 0.030 1 586 56 56 GLN HG3 H 2.374 0.030 1 587 56 56 GLN C C 177.202 0.300 1 588 56 56 GLN CA C 55.000 0.300 1 589 56 56 GLN CB C 29.488 0.300 1 590 56 56 GLN CG C 34.043 0.300 1 591 56 56 GLN N N 119.522 0.300 1 592 57 57 GLU H H 8.833 0.030 1 593 57 57 GLU HA H 3.592 0.030 1 594 57 57 GLU HB2 H 1.977 0.030 2 595 57 57 GLU HB3 H 1.914 0.030 2 596 57 57 GLU HG2 H 2.189 0.030 2 597 57 57 GLU HG3 H 2.035 0.030 2 598 57 57 GLU C C 174.880 0.300 1 599 57 57 GLU CA C 60.221 0.300 1 600 57 57 GLU CB C 30.057 0.300 1 601 57 57 GLU CG C 35.659 0.300 1 602 57 57 GLU N N 125.183 0.300 1 603 58 58 ASN H H 8.325 0.030 1 604 58 58 ASN HA H 4.493 0.030 1 605 58 58 ASN HB2 H 2.506 0.030 2 606 58 58 ASN HB3 H 2.393 0.030 2 607 58 58 ASN C C 175.663 0.300 1 608 58 58 ASN CA C 54.220 0.300 1 609 58 58 ASN CB C 37.802 0.300 1 610 58 58 ASN N N 110.381 0.300 1 611 59 59 TYR H H 8.003 0.030 1 612 59 59 TYR HA H 4.751 0.030 1 613 59 59 TYR HB2 H 3.732 0.030 2 614 59 59 TYR HB3 H 2.675 0.030 2 615 59 59 TYR HD1 H 6.967 0.030 1 616 59 59 TYR HD2 H 6.967 0.030 1 617 59 59 TYR HE1 H 6.815 0.030 1 618 59 59 TYR HE2 H 6.815 0.030 1 619 59 59 TYR C C 174.848 0.300 1 620 59 59 TYR CA C 57.098 0.300 1 621 59 59 TYR CB C 38.762 0.300 1 622 59 59 TYR CD1 C 132.716 0.300 1 623 59 59 TYR CD2 C 132.716 0.300 1 624 59 59 TYR CE1 C 118.235 0.300 1 625 59 59 TYR CE2 C 118.235 0.300 1 626 59 59 TYR N N 116.482 0.300 1 627 60 60 ILE H H 7.185 0.030 1 628 60 60 ILE HA H 5.549 0.030 1 629 60 60 ILE HB H 1.795 0.030 1 630 60 60 ILE HG12 H 1.425 0.030 2 631 60 60 ILE HG13 H 1.213 0.030 2 632 60 60 ILE HG2 H 0.905 0.030 1 633 60 60 ILE HD1 H 0.719 0.030 1 634 60 60 ILE C C 174.062 0.300 1 635 60 60 ILE CA C 59.295 0.300 1 636 60 60 ILE CB C 42.529 0.300 1 637 60 60 ILE CG1 C 24.153 0.300 1 638 60 60 ILE CG2 C 18.268 0.300 1 639 60 60 ILE CD1 C 14.263 0.300 1 640 60 60 ILE N N 112.051 0.300 1 641 61 61 LYS H H 9.050 0.030 1 642 61 61 LYS HA H 4.693 0.030 1 643 61 61 LYS HB2 H 1.697 0.030 1 644 61 61 LYS HB3 H 1.697 0.030 1 645 61 61 LYS HG2 H 1.324 0.030 2 646 61 61 LYS HG3 H 1.239 0.030 2 647 61 61 LYS HD2 H 1.599 0.030 1 648 61 61 LYS HD3 H 1.599 0.030 1 649 61 61 LYS HE2 H 2.813 0.030 1 650 61 61 LYS HE3 H 2.813 0.030 1 651 61 61 LYS C C 173.672 0.300 1 652 61 61 LYS CA C 54.502 0.300 1 653 61 61 LYS CB C 36.246 0.300 1 654 61 61 LYS CG C 24.812 0.300 1 655 61 61 LYS CD C 29.680 0.300 1 656 61 61 LYS CE C 42.120 0.300 1 657 61 61 LYS N N 121.171 0.300 1 658 62 62 ILE H H 8.927 0.030 1 659 62 62 ILE HA H 5.050 0.030 1 660 62 62 ILE HB H 1.859 0.030 1 661 62 62 ILE HG12 H 1.278 0.030 2 662 62 62 ILE HG13 H 1.194 0.030 2 663 62 62 ILE HG2 H 0.702 0.030 1 664 62 62 ILE HD1 H 0.767 0.030 1 665 62 62 ILE C C 174.442 0.300 1 666 62 62 ILE CA C 58.947 0.300 1 667 62 62 ILE CB C 38.183 0.300 1 668 62 62 ILE CG1 C 28.439 0.300 1 669 62 62 ILE CG2 C 18.390 0.300 1 670 62 62 ILE CD1 C 13.686 0.300 1 671 62 62 ILE N N 123.466 0.300 1 672 63 63 VAL H H 9.066 0.030 1 673 63 63 VAL HA H 4.519 0.030 1 674 63 63 VAL HB H 1.827 0.030 1 675 63 63 VAL HG1 H 0.673 0.030 1 676 63 63 VAL HG2 H 0.783 0.030 1 677 63 63 VAL C C 175.413 0.300 1 678 63 63 VAL CA C 61.346 0.300 1 679 63 63 VAL CB C 34.102 0.300 1 680 63 63 VAL CG1 C 20.701 0.300 2 681 63 63 VAL CG2 C 21.124 0.300 2 682 63 63 VAL N N 128.722 0.300 1 683 64 64 ILE H H 8.920 0.030 1 684 64 64 ILE HA H 4.673 0.030 1 685 64 64 ILE HB H 1.675 0.030 1 686 64 64 ILE HG12 H 1.519 0.030 2 687 64 64 ILE HG13 H 0.991 0.030 2 688 64 64 ILE HG2 H 0.900 0.030 1 689 64 64 ILE HD1 H 0.713 0.030 1 690 64 64 ILE C C 175.742 0.300 1 691 64 64 ILE CA C 59.776 0.300 1 692 64 64 ILE CB C 40.985 0.300 1 693 64 64 ILE CG1 C 27.852 0.300 1 694 64 64 ILE CG2 C 17.372 0.300 1 695 64 64 ILE CD1 C 14.252 0.300 1 696 64 64 ILE N N 126.696 0.300 1 697 65 65 ASN H H 9.759 0.030 1 698 65 65 ASN HA H 4.411 0.030 1 699 65 65 ASN HB2 H 3.142 0.030 2 700 65 65 ASN HB3 H 2.789 0.030 2 701 65 65 ASN HD21 H 7.915 0.030 2 702 65 65 ASN HD22 H 6.928 0.030 2 703 65 65 ASN C C 174.305 0.300 1 704 65 65 ASN CA C 54.648 0.300 1 705 65 65 ASN CB C 36.891 0.300 1 706 65 65 ASN N N 128.392 0.300 1 707 65 65 ASN ND2 N 112.912 0.300 1 708 66 66 LYS H H 8.621 0.030 1 709 66 66 LYS HA H 3.545 0.030 1 710 66 66 LYS HB2 H 2.176 0.030 2 711 66 66 LYS HB3 H 2.001 0.030 2 712 66 66 LYS HG2 H 1.337 0.030 1 713 66 66 LYS HG3 H 1.337 0.030 1 714 66 66 LYS HD2 H 1.640 0.030 1 715 66 66 LYS HD3 H 1.640 0.030 1 716 66 66 LYS HE2 H 2.980 0.030 1 717 66 66 LYS HE3 H 2.980 0.030 1 718 66 66 LYS CA C 58.439 0.300 1 719 66 66 LYS CB C 30.252 0.300 1 720 66 66 LYS CG C 25.637 0.300 1 721 66 66 LYS CD C 29.510 0.300 1 722 66 66 LYS CE C 42.285 0.300 1 723 66 66 LYS N N 107.017 0.300 1 724 67 67 LYS H H 7.919 0.030 1 725 67 67 LYS HA H 4.705 0.030 1 726 67 67 LYS HB2 H 1.850 0.030 1 727 67 67 LYS HB3 H 1.850 0.030 1 728 67 67 LYS HG2 H 1.531 0.030 2 729 67 67 LYS HG3 H 1.478 0.030 2 730 67 67 LYS HD2 H 1.784 0.030 1 731 67 67 LYS HD3 H 1.784 0.030 1 732 67 67 LYS HE2 H 3.097 0.030 1 733 67 67 LYS HE3 H 3.097 0.030 1 734 67 67 LYS C C 175.399 0.300 1 735 67 67 LYS CA C 54.730 0.300 1 736 67 67 LYS CB C 35.085 0.300 1 737 67 67 LYS CG C 24.565 0.300 1 738 67 67 LYS CD C 29.149 0.300 1 739 67 67 LYS CE C 42.285 0.300 1 740 67 67 LYS N N 120.975 0.300 1 741 68 68 GLN H H 8.847 0.030 1 742 68 68 GLN HA H 4.371 0.030 1 743 68 68 GLN HB2 H 2.054 0.030 2 744 68 68 GLN HB3 H 2.011 0.030 2 745 68 68 GLN HG2 H 2.467 0.030 2 746 68 68 GLN HG3 H 2.355 0.030 2 747 68 68 GLN C C 176.831 0.300 1 748 68 68 GLN CA C 56.521 0.300 1 749 68 68 GLN CB C 28.622 0.300 1 750 68 68 GLN CG C 34.208 0.300 1 751 68 68 GLN N N 123.059 0.300 1 752 69 69 LEU H H 8.624 0.030 1 753 69 69 LEU HA H 4.076 0.030 1 754 69 69 LEU HB2 H 1.885 0.030 2 755 69 69 LEU HB3 H 1.213 0.030 2 756 69 69 LEU HG H 1.369 0.030 1 757 69 69 LEU HD1 H 0.825 0.030 1 758 69 69 LEU HD2 H 0.869 0.030 1 759 69 69 LEU C C 176.108 0.300 1 760 69 69 LEU CA C 55.692 0.300 1 761 69 69 LEU CB C 43.779 0.300 1 762 69 69 LEU CG C 26.630 0.300 1 763 69 69 LEU CD1 C 23.184 0.300 2 764 69 69 LEU CD2 C 26.873 0.300 2 765 69 69 LEU N N 127.557 0.300 1 766 70 70 GLN H H 9.564 0.030 1 767 70 70 GLN HA H 4.563 0.030 1 768 70 70 GLN HB2 H 2.211 0.030 2 769 70 70 GLN HB3 H 1.721 0.030 2 770 70 70 GLN HG2 H 2.473 0.030 2 771 70 70 GLN HG3 H 2.420 0.030 2 772 70 70 GLN C C 178.059 0.300 1 773 70 70 GLN CA C 54.872 0.300 1 774 70 70 GLN CB C 28.540 0.300 1 775 70 70 GLN CG C 33.961 0.300 1 776 70 70 GLN N N 127.061 0.300 1 777 71 71 LEU H H 9.138 0.030 1 778 71 71 LEU HA H 3.946 0.030 1 779 71 71 LEU HB2 H 1.945 0.030 2 780 71 71 LEU HB3 H 1.246 0.030 2 781 71 71 LEU HG H 1.867 0.030 1 782 71 71 LEU HD1 H 0.948 0.030 1 783 71 71 LEU HD2 H 0.623 0.030 1 784 71 71 LEU C C 178.555 0.300 1 785 71 71 LEU CA C 57.123 0.300 1 786 71 71 LEU CB C 41.155 0.300 1 787 71 71 LEU CG C 26.560 0.300 1 788 71 71 LEU CD1 C 25.355 0.300 2 789 71 71 LEU CD2 C 21.133 0.300 2 790 71 71 LEU N N 124.202 0.300 1 791 72 72 GLY HA2 H 4.371 0.030 2 792 72 72 GLY HA3 H 3.738 0.030 2 793 72 72 GLY C C 173.743 0.300 1 794 72 72 GLY CA C 45.087 0.300 1 795 73 73 LYS H H 6.591 0.030 1 796 73 73 LYS HA H 4.810 0.030 1 797 73 73 LYS HB2 H 1.925 0.030 2 798 73 73 LYS HB3 H 1.478 0.030 2 799 73 73 LYS HG2 H 1.475 0.030 2 800 73 73 LYS HG3 H 1.392 0.030 2 801 73 73 LYS HD2 H 1.604 0.030 1 802 73 73 LYS HD3 H 1.604 0.030 1 803 73 73 LYS HE2 H 2.980 0.030 1 804 73 73 LYS HE3 H 2.980 0.030 1 805 73 73 LYS C C 177.060 0.300 1 806 73 73 LYS CA C 53.678 0.300 1 807 73 73 LYS CB C 36.287 0.300 1 808 73 73 LYS CG C 25.305 0.300 1 809 73 73 LYS CD C 29.181 0.300 1 810 73 73 LYS CE C 42.367 0.300 1 811 73 73 LYS N N 116.949 0.300 1 812 74 74 THR H H 9.790 0.030 1 813 74 74 THR HA H 4.810 0.030 1 814 74 74 THR HB H 4.550 0.030 1 815 74 74 THR HG2 H 1.297 0.030 1 816 74 74 THR C C 177.492 0.300 1 817 74 74 THR CA C 61.301 0.300 1 818 74 74 THR CB C 70.923 0.300 1 819 74 74 THR CG2 C 22.231 0.300 1 820 74 74 THR N N 114.335 0.300 1 821 75 75 LEU H H 8.620 0.030 1 822 75 75 LEU HA H 3.936 0.030 1 823 75 75 LEU HB2 H 2.245 0.030 2 824 75 75 LEU HB3 H 1.130 0.030 2 825 75 75 LEU HG H 1.977 0.030 1 826 75 75 LEU HD1 H 0.868 0.030 1 827 75 75 LEU HD2 H 0.659 0.030 1 828 75 75 LEU C C 179.697 0.300 1 829 75 75 LEU CA C 58.252 0.300 1 830 75 75 LEU CB C 39.006 0.300 1 831 75 75 LEU CG C 26.184 0.300 1 832 75 75 LEU CD1 C 26.790 0.300 2 833 75 75 LEU CD2 C 22.093 0.300 2 834 75 75 LEU N N 120.632 0.300 1 835 76 76 GLU H H 8.440 0.030 1 836 76 76 GLU HA H 4.140 0.030 1 837 76 76 GLU HB2 H 2.035 0.030 2 838 76 76 GLU HB3 H 1.955 0.030 2 839 76 76 GLU HG2 H 2.234 0.030 1 840 76 76 GLU HG3 H 2.234 0.030 1 841 76 76 GLU C C 180.026 0.300 1 842 76 76 GLU CA C 59.237 0.300 1 843 76 76 GLU CB C 29.479 0.300 1 844 76 76 GLU CG C 35.444 0.300 1 845 76 76 GLU N N 118.863 0.300 1 846 77 77 GLU H H 7.995 0.030 1 847 77 77 GLU HA H 4.223 0.030 1 848 77 77 GLU HB2 H 2.382 0.030 2 849 77 77 GLU HB3 H 1.945 0.030 2 850 77 77 GLU HG2 H 2.531 0.030 2 851 77 77 GLU HG3 H 2.266 0.030 2 852 77 77 GLU C C 177.213 0.300 1 853 77 77 GLU CA C 58.350 0.300 1 854 77 77 GLU CB C 29.817 0.300 1 855 77 77 GLU CG C 36.928 0.300 1 856 77 77 GLU N N 119.500 0.300 1 857 78 78 GLN H H 7.443 0.030 1 858 78 78 GLN HA H 4.810 0.030 1 859 78 78 GLN HB2 H 2.414 0.030 2 860 78 78 GLN HB3 H 1.887 0.030 2 861 78 78 GLN HG2 H 2.758 0.030 2 862 78 78 GLN HG3 H 2.347 0.030 2 863 78 78 GLN HE21 H 7.428 0.030 2 864 78 78 GLN HE22 H 6.383 0.030 2 865 78 78 GLN C C 175.250 0.300 1 866 78 78 GLN CA C 54.336 0.300 1 867 78 78 GLN CB C 30.938 0.300 1 868 78 78 GLN CG C 34.208 0.300 1 869 78 78 GLN N N 114.824 0.300 1 870 78 78 GLN NE2 N 113.041 0.300 1 871 79 79 GLY H H 7.732 0.030 1 872 79 79 GLY HA2 H 4.091 0.030 2 873 79 79 GLY HA3 H 3.812 0.030 2 874 79 79 GLY C C 174.749 0.300 1 875 79 79 GLY CA C 46.219 0.300 1 876 79 79 GLY N N 108.060 0.300 1 877 80 80 VAL H H 7.672 0.030 1 878 80 80 VAL HA H 3.569 0.030 1 879 80 80 VAL HB H 1.706 0.030 1 880 80 80 VAL HG1 H 0.766 0.030 1 881 80 80 VAL HG2 H 0.838 0.030 1 882 80 80 VAL C C 173.044 0.300 1 883 80 80 VAL CA C 64.145 0.300 1 884 80 80 VAL CB C 30.710 0.300 1 885 80 80 VAL CG1 C 21.833 0.300 2 886 80 80 VAL CG2 C 22.437 0.300 2 887 80 80 VAL N N 121.679 0.300 1 888 81 81 ALA H H 7.046 0.030 1 889 81 81 ALA HA H 4.478 0.030 1 890 81 81 ALA HB H 1.342 0.030 1 891 81 81 ALA C C 174.654 0.300 1 892 81 81 ALA CA C 50.746 0.300 1 893 81 81 ALA CB C 21.823 0.300 1 894 81 81 ALA N N 127.770 0.300 1 895 82 82 HIS H H 7.961 0.030 1 896 82 82 HIS HA H 4.342 0.030 1 897 82 82 HIS HB2 H 2.998 0.030 2 898 82 82 HIS HB3 H 2.826 0.030 2 899 82 82 HIS HD2 H 6.963 0.030 1 900 82 82 HIS HE1 H 7.820 0.030 1 901 82 82 HIS C C 175.494 0.300 1 902 82 82 HIS CA C 57.988 0.300 1 903 82 82 HIS CB C 31.177 0.300 1 904 82 82 HIS CD2 C 119.276 0.300 1 905 82 82 HIS CE1 C 139.052 0.300 1 906 82 82 HIS N N 114.934 0.300 1 907 83 83 ASN H H 8.537 0.030 1 908 83 83 ASN HA H 4.647 0.030 1 909 83 83 ASN HB2 H 2.889 0.030 2 910 83 83 ASN HB3 H 2.617 0.030 2 911 83 83 ASN HD21 H 7.468 0.030 2 912 83 83 ASN HD22 H 6.702 0.030 2 913 83 83 ASN C C 174.971 0.300 1 914 83 83 ASN CA C 53.884 0.300 1 915 83 83 ASN CB C 37.729 0.300 1 916 83 83 ASN N N 119.677 0.300 1 917 83 83 ASN ND2 N 111.418 0.300 1 918 84 84 VAL H H 7.769 0.030 1 919 84 84 VAL HA H 4.494 0.030 1 920 84 84 VAL HB H 2.239 0.030 1 921 84 84 VAL HG1 H 1.008 0.030 1 922 84 84 VAL HG2 H 0.979 0.030 1 923 84 84 VAL C C 173.567 0.300 1 924 84 84 VAL CA C 61.260 0.300 1 925 84 84 VAL CB C 34.178 0.300 1 926 84 84 VAL CG1 C 21.170 0.300 2 927 84 84 VAL CG2 C 22.079 0.300 2 928 84 84 VAL N N 116.347 0.300 1 929 85 85 LYS H H 8.188 0.030 1 930 85 85 LYS HA H 5.222 0.030 1 931 85 85 LYS HB2 H 1.823 0.030 2 932 85 85 LYS HB3 H 1.712 0.030 2 933 85 85 LYS HG2 H 1.592 0.030 2 934 85 85 LYS HG3 H 1.488 0.030 2 935 85 85 LYS HD2 H 1.601 0.030 1 936 85 85 LYS HD3 H 1.601 0.030 1 937 85 85 LYS HE2 H 2.968 0.030 1 938 85 85 LYS HE3 H 2.968 0.030 1 939 85 85 LYS C C 175.405 0.300 1 940 85 85 LYS CA C 55.110 0.300 1 941 85 85 LYS CB C 34.091 0.300 1 942 85 85 LYS CG C 25.719 0.300 1 943 85 85 LYS CD C 29.452 0.300 1 944 85 85 LYS CE C 42.450 0.300 1 945 85 85 LYS N N 121.921 0.300 1 946 86 86 ALA H H 9.469 0.030 1 947 86 86 ALA HA H 5.106 0.030 1 948 86 86 ALA HB H 1.030 0.030 1 949 86 86 ALA C C 174.694 0.300 1 950 86 86 ALA CA C 50.014 0.300 1 951 86 86 ALA CB C 21.204 0.300 1 952 86 86 ALA N N 126.084 0.300 1 953 87 87 MET H H 9.203 0.030 1 954 87 87 MET HA H 4.990 0.030 1 955 87 87 MET HB2 H 2.052 0.030 1 956 87 87 MET HB3 H 2.052 0.030 1 957 87 87 MET HG2 H 2.562 0.030 2 958 87 87 MET HG3 H 2.519 0.030 2 959 87 87 MET HE H 1.848 0.030 1 960 87 87 MET C C 174.802 0.300 1 961 87 87 MET CA C 54.426 0.300 1 962 87 87 MET CB C 32.945 0.300 1 963 87 87 MET CG C 32.471 0.300 1 964 87 87 MET CE C 16.824 0.300 1 965 87 87 MET N N 122.813 0.300 1 966 88 88 VAL H H 8.316 0.030 1 967 88 88 VAL HA H 4.505 0.030 1 968 88 88 VAL HB H 2.122 0.030 1 969 88 88 VAL HG1 H 0.752 0.030 1 970 88 88 VAL HG2 H 0.750 0.030 1 971 88 88 VAL C C 174.099 0.300 1 972 88 88 VAL CA C 61.929 0.300 1 973 88 88 VAL CB C 32.537 0.300 1 974 88 88 VAL CG1 C 22.056 0.300 2 975 88 88 VAL CG2 C 21.735 0.300 2 976 88 88 VAL N N 124.019 0.300 1 977 89 89 LEU H H 9.042 0.030 1 978 89 89 LEU HA H 4.786 0.030 1 979 89 89 LEU HB2 H 1.582 0.030 2 980 89 89 LEU HB3 H 1.511 0.030 2 981 89 89 LEU HG H 1.576 0.030 1 982 89 89 LEU HD1 H 0.833 0.030 1 983 89 89 LEU HD2 H 0.875 0.030 1 984 89 89 LEU C C 176.391 0.300 1 985 89 89 LEU CA C 53.141 0.300 1 986 89 89 LEU CB C 44.158 0.300 1 987 89 89 LEU CG C 27.840 0.300 1 988 89 89 LEU CD1 C 25.389 0.300 2 989 89 89 LEU CD2 C 24.159 0.300 2 990 89 89 LEU N N 128.126 0.300 1 991 90 90 GLU H H 8.805 0.030 1 992 90 90 GLU HA H 4.833 0.030 1 993 90 90 GLU HB2 H 2.129 0.030 2 994 90 90 GLU HB3 H 1.972 0.030 2 995 90 90 GLU HG2 H 2.304 0.030 2 996 90 90 GLU HG3 H 2.149 0.030 2 997 90 90 GLU C C 176.379 0.300 1 998 90 90 GLU CA C 56.191 0.300 1 999 90 90 GLU CB C 31.754 0.300 1 1000 90 90 GLU CG C 38.329 0.300 1 1001 90 90 GLU N N 119.801 0.300 1 1002 91 91 LEU H H 8.411 0.030 1 1003 91 91 LEU HA H 4.460 0.030 1 1004 91 91 LEU HB2 H 1.670 0.030 2 1005 91 91 LEU HB3 H 1.494 0.030 2 1006 91 91 LEU HG H 1.418 0.030 1 1007 91 91 LEU HD1 H 0.832 0.030 1 1008 91 91 LEU HD2 H 0.828 0.030 1 1009 91 91 LEU C C 176.476 0.300 1 1010 91 91 LEU CA C 54.172 0.300 1 1011 91 91 LEU CB C 43.024 0.300 1 1012 91 91 LEU CG C 27.367 0.300 1 1013 91 91 LEU CD1 C 25.205 0.300 2 1014 91 91 LEU CD2 C 23.329 0.300 2 1015 91 91 LEU N N 124.672 0.300 1 1016 92 92 LYS H H 8.290 0.030 1 1017 92 92 LYS HA H 4.288 0.030 1 1018 92 92 LYS HB2 H 1.781 0.030 2 1019 92 92 LYS HB3 H 1.703 0.030 2 1020 92 92 LYS HG2 H 1.403 0.030 1 1021 92 92 LYS HG3 H 1.403 0.030 1 1022 92 92 LYS HD2 H 1.617 0.030 1 1023 92 92 LYS HD3 H 1.617 0.030 1 1024 92 92 LYS HE2 H 2.937 0.030 1 1025 92 92 LYS HE3 H 2.937 0.030 1 1026 92 92 LYS C C 176.296 0.300 1 1027 92 92 LYS CA C 56.273 0.300 1 1028 92 92 LYS CB C 33.338 0.300 1 1029 92 92 LYS CG C 24.784 0.300 1 1030 92 92 LYS N N 120.772 0.300 1 stop_ save_