data_26604 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling-based transfer methods ; _BMRB_accession_number 26604 _BMRB_flat_file_name bmr26604.str _Entry_type original _Submission_date 2015-07-10 _Accession_date 2015-07-10 _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 Penzel Susanne . . 2 Smith Albert A. . 3 Agarwal Vipin . . 4 Hunkeler Andreas . . 5 Samoson Ago . . 6 Bockmann Anja . . 7 Ernst Matthias . . 8 Meier Beat H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 66 "13C chemical shifts" 203 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 update BMRB 'update entry citation' 2015-09-30 original author 'original release' stop_ _Original_release_date 2015-09-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling-based transfer methods ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26267840 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Penzel Susanne . . 2 Smith Albert A. . 3 Agarwal Vipin . . 4 Hunkeler Andreas . . 5 Samoson Ago . . 6 Bockmann Anja . . 7 Ernst Matthias . . 8 Meier Beat H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 63 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 165 _Page_last 186 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ubiquitin (microcrystal)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ubiquitin (microcrystal)' $Ubiquitin_(microcrystalline) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ubiquitin_(microcrystalline) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ubiquitin_(microcrystalline) _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 ILE 4 4 PHE 5 5 VAL 6 6 LYS 7 7 THR 8 8 LEU 9 9 THR 10 10 GLY 11 11 LYS 12 12 THR 13 13 ILE 14 14 THR 15 15 LEU 16 16 GLU 17 17 VAL 18 18 GLU 19 19 PRO 20 20 SER 21 21 ASP 22 22 THR 23 23 ILE 24 24 GLU 25 25 ASN 26 26 VAL 27 27 LYS 28 28 ALA 29 29 LYS 30 30 ILE 31 31 GLN 32 32 ASP 33 33 LYS 34 34 GLU 35 35 GLY 36 36 ILE 37 37 PRO 38 38 PRO 39 39 ASP 40 40 GLN 41 41 GLN 42 42 ARG 43 43 LEU 44 44 ILE 45 45 PHE 46 46 ALA 47 47 GLY 48 48 LYS 49 49 GLN 50 50 LEU 51 51 GLU 52 52 ASP 53 53 GLY 54 54 ARG 55 55 THR 56 56 LEU 57 57 SER 58 58 ASP 59 59 TYR 60 60 ASN 61 61 ILE 62 62 GLN 63 63 LYS 64 64 GLU 65 65 SER 66 66 THR 67 67 LEU 68 68 HIS 69 69 LEU 70 70 VAL 71 71 LEU 72 72 ARG 73 73 LEU 74 74 ARG 75 75 GLY 76 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 $Ubiquitin_(microcrystalline) 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_name $Ubiquitin_(microcrystalline) 'recombinant technology' . Escherichia coli . PET21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type microcrystalline _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubiquitin_(microcrystalline) 100 % '100% HN -[U-2H, U-13C, U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_(H)CANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_1 save_ save_3D_(H)CA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CA(CO)NH' _Sample_label $sample_1 save_ save_3D_(HCA)CB(CA)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CB(CA)NH' _Sample_label $sample_1 save_ save_3D_(HNCA)CB(CA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HNCA)CB(CA)NH' _Sample_label $sample_1 save_ save_3D_(HN)CONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HN)CONH' _Sample_label $sample_1 save_ save_3D_(H)CO(CA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CO(CA)NH' _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 pH 4 . pH temperature 285 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D (H)CANH' '3D (H)CA(CO)NH' '3D (HCA)CB(CA)NH' '3D (HNCA)CB(CA)NH' '3D (HN)CONH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ubiquitin (microcrystal)' _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 C C 170.577 0.000 1 2 1 1 MET CA C 54.250 0.000 1 3 1 1 MET CB C 32.463 0.000 1 4 2 2 GLN H H 9.224 0.009 1 5 2 2 GLN C C 175.864 0.015 1 6 2 2 GLN CA C 54.595 0.007 1 7 2 2 GLN CB C 29.559 0.035 1 8 2 2 GLN N N 125.033 0.131 1 9 3 3 ILE H H 8.434 0.007 1 10 3 3 ILE C C 171.630 0.013 1 11 3 3 ILE CA C 59.126 0.040 1 12 3 3 ILE CB C 41.218 0.050 1 13 3 3 ILE N N 116.507 0.024 1 14 4 4 PHE H H 9.030 0.006 1 15 4 4 PHE C C 175.157 0.030 1 16 4 4 PHE CA C 54.183 0.033 1 17 4 4 PHE CB C 40.185 0.015 1 18 4 4 PHE N N 118.221 0.044 1 19 5 5 VAL H H 9.258 0.008 1 20 5 5 VAL C C 174.162 0.048 1 21 5 5 VAL CA C 60.334 0.022 1 22 5 5 VAL CB C 33.562 0.046 1 23 5 5 VAL N N 120.253 0.031 1 24 6 6 LYS H H 8.994 0.014 1 25 6 6 LYS C C 177.254 0.248 1 26 6 6 LYS CA C 53.878 0.191 1 27 6 6 LYS CB C 34.504 0.062 1 28 6 6 LYS N N 127.787 0.094 1 29 7 7 THR H H 8.879 0.010 1 30 7 7 THR C C 176.686 0.012 1 31 7 7 THR CA C 60.176 0.011 1 32 7 7 THR CB C 69.902 0.067 1 33 7 7 THR N N 117.798 0.098 1 34 8 8 LEU H H 9.149 0.014 1 35 8 8 LEU C C 178.107 0.000 1 36 8 8 LEU CA C 57.077 0.118 1 37 8 8 LEU CB C 40.522 0.103 1 38 8 8 LEU N N 119.777 0.147 1 39 9 9 THR H H 7.724 0.005 1 40 9 9 THR C C 174.991 0.000 1 41 9 9 THR CA C 61.077 0.081 1 42 9 9 THR CB C 68.534 0.000 1 43 9 9 THR N N 105.329 0.422 1 44 10 10 GLY H H 7.914 0.008 1 45 10 10 GLY C C 173.530 0.008 1 46 10 10 GLY CA C 44.523 0.031 1 47 10 10 GLY N N 108.364 0.093 1 48 11 11 LYS H H 7.236 0.015 1 49 11 11 LYS C C 175.457 0.024 1 50 11 11 LYS CA C 55.869 0.047 1 51 11 11 LYS CB C 31.635 0.125 1 52 11 11 LYS N N 122.827 0.042 1 53 12 12 THR H H 8.578 0.018 1 54 12 12 THR C C 173.872 0.004 1 55 12 12 THR CA C 61.780 0.043 1 56 12 12 THR CB C 68.947 0.074 1 57 12 12 THR N N 121.890 0.057 1 58 13 13 ILE H H 9.500 0.009 1 59 13 13 ILE C C 175.254 0.027 1 60 13 13 ILE CA C 59.623 0.057 1 61 13 13 ILE CB C 39.873 0.006 1 62 13 13 ILE N N 127.199 0.097 1 63 14 14 THR H H 8.868 0.007 1 64 14 14 THR C C 173.424 0.005 1 65 14 14 THR CA C 61.644 0.058 1 66 14 14 THR CB C 69.065 0.077 1 67 14 14 THR N N 121.188 0.086 1 68 15 15 LEU H H 8.865 0.012 1 69 15 15 LEU C C 174.661 0.006 1 70 15 15 LEU CA C 52.564 0.012 1 71 15 15 LEU CB C 46.004 0.006 1 72 15 15 LEU N N 124.279 0.084 1 73 16 16 GLU H H 8.236 0.006 1 74 16 16 GLU C C 175.667 0.042 1 75 16 16 GLU CA C 54.447 0.036 1 76 16 16 GLU CB C 28.671 0.028 1 77 16 16 GLU N N 122.352 0.010 1 78 17 17 VAL H H 9.096 0.006 1 79 17 17 VAL C C 174.183 0.007 1 80 17 17 VAL CA C 58.043 0.013 1 81 17 17 VAL CB C 34.573 0.010 1 82 17 17 VAL N N 118.546 0.018 1 83 18 18 GLU H H 8.245 0.010 1 84 18 18 GLU C C 176.444 0.000 1 85 18 18 GLU CA C 52.119 0.000 1 86 18 18 GLU CB C 29.470 0.019 1 87 18 18 GLU N N 119.026 0.038 1 88 19 19 PRO C C 175.116 0.000 1 89 19 19 PRO CA C 64.722 0.000 1 90 19 19 PRO CB C 30.920 0.000 1 91 20 20 SER H H 6.918 0.015 1 92 20 20 SER C C 173.662 0.000 1 93 20 20 SER CA C 56.583 0.018 1 94 20 20 SER CB C 62.729 0.063 1 95 20 20 SER N N 103.045 0.084 1 96 21 21 ASP H H 7.969 0.011 1 97 21 21 ASP C C 176.207 0.020 1 98 21 21 ASP CA C 54.877 0.041 1 99 21 21 ASP CB C 39.639 0.010 1 100 21 21 ASP N N 124.232 0.056 1 101 22 22 THR H H 8.153 0.014 1 102 22 22 THR C C 176.784 0.000 1 103 22 22 THR CA C 59.926 0.045 1 104 22 22 THR CB C 71.394 0.116 1 105 22 22 THR N N 109.878 0.045 1 106 23 23 ILE H H 8.577 0.017 1 107 23 23 ILE C C 178.359 0.000 1 108 23 23 ILE CA C 61.540 0.000 1 109 23 23 ILE CB C 33.617 0.000 1 110 23 23 ILE N N 119.398 0.120 1 111 24 24 GLU H H 8.514 0.027 1 112 24 24 GLU CA C 59.192 0.000 1 113 24 24 GLU CB C 30.278 0.000 1 114 24 24 GLU N N 123.329 0.145 1 115 25 25 ASN H H 7.658 0.007 1 116 25 25 ASN C C 176.811 0.024 1 117 25 25 ASN CA C 55.756 0.028 1 118 25 25 ASN CB C 37.467 0.005 1 119 25 25 ASN N N 123.850 0.122 1 120 26 26 VAL H H 8.035 0.012 1 121 26 26 VAL C C 178.177 0.006 1 122 26 26 VAL CA C 67.431 0.086 1 123 26 26 VAL CB C 29.636 0.031 1 124 26 26 VAL N N 118.482 0.044 1 125 27 27 LYS H H 8.699 0.006 1 126 27 27 LYS C C 180.318 0.022 1 127 27 27 LYS CA C 58.862 0.045 1 128 27 27 LYS CB C 32.912 0.023 1 129 27 27 LYS N N 116.919 0.069 1 130 28 28 ALA H H 8.262 0.025 1 131 28 28 ALA C C 180.492 0.008 1 132 28 28 ALA CA C 55.108 0.018 1 133 28 28 ALA CB C 17.564 0.053 1 134 28 28 ALA N N 124.774 0.067 1 135 29 29 LYS H H 8.740 0.014 1 136 29 29 LYS C C 180.353 0.004 1 137 29 29 LYS CA C 60.054 0.031 1 138 29 29 LYS CB C 31.953 0.020 1 139 29 29 LYS N N 121.464 0.091 1 140 30 30 ILE H H 8.387 0.014 1 141 30 30 ILE C C 178.283 0.024 1 142 30 30 ILE CA C 65.672 0.069 1 143 30 30 ILE CB C 35.433 0.030 1 144 30 30 ILE N N 121.456 0.093 1 145 31 31 GLN H H 8.519 0.010 1 146 31 31 GLN C C 178.629 0.021 1 147 31 31 GLN CA C 59.152 0.050 1 148 31 31 GLN CB C 26.750 0.027 1 149 31 31 GLN N N 124.947 0.044 1 150 32 32 ASP H H 8.466 0.012 1 151 32 32 ASP C C 176.539 0.017 1 152 32 32 ASP CA C 55.742 0.021 1 153 32 32 ASP CB C 40.861 0.024 1 154 32 32 ASP N N 118.152 0.022 1 155 33 33 LYS H H 7.277 0.013 1 156 33 33 LYS C C 177.872 0.020 1 157 33 33 LYS CA C 58.256 0.045 1 158 33 33 LYS CB C 33.145 0.024 1 159 33 33 LYS N N 112.731 0.086 1 160 34 34 GLU H H 8.918 0.006 1 161 34 34 GLU C C 177.867 0.001 1 162 34 34 GLU CA C 54.817 0.014 1 163 34 34 GLU CB C 31.465 0.019 1 164 34 34 GLU N N 112.756 0.047 1 165 35 35 GLY H H 9.220 0.003 1 166 35 35 GLY C C 173.297 0.023 1 167 35 35 GLY CA C 45.054 0.042 1 168 35 35 GLY N N 109.750 0.095 1 169 36 36 ILE H H 6.200 0.006 1 170 36 36 ILE C C 172.926 0.000 1 171 36 36 ILE CA C 57.421 0.000 1 172 36 36 ILE CB C 38.919 0.010 1 173 36 36 ILE N N 119.808 0.124 1 174 38 38 PRO C C 178.110 0.000 1 175 38 38 PRO CA C 65.912 0.000 1 176 38 38 PRO CB C 32.079 0.000 1 177 39 39 ASP H H 8.569 0.016 1 178 39 39 ASP C C 176.542 0.031 1 179 39 39 ASP CA C 55.054 0.044 1 180 39 39 ASP CB C 38.800 0.011 1 181 39 39 ASP N N 112.458 0.049 1 182 40 40 GLN H H 7.795 0.010 1 183 40 40 GLN C C 174.912 0.000 1 184 40 40 GLN CA C 55.071 0.029 1 185 40 40 GLN CB C 28.600 0.033 1 186 40 40 GLN N N 116.690 0.130 1 187 41 41 GLN H H 7.577 0.008 1 188 41 41 GLN C C 176.515 0.031 1 189 41 41 GLN CA C 55.496 0.042 1 190 41 41 GLN CB C 31.227 0.079 1 191 41 41 GLN N N 117.670 0.065 1 192 42 42 ARG H H 8.587 0.010 1 193 42 42 ARG C C 174.175 0.025 1 194 42 42 ARG CA C 54.434 0.046 1 195 42 42 ARG CB C 30.771 0.103 1 196 42 42 ARG N N 120.734 0.165 1 197 43 43 LEU H H 8.971 0.004 1 198 43 43 LEU C C 175.421 0.000 1 199 43 43 LEU CA C 52.330 0.033 1 200 43 43 LEU CB C 44.412 0.011 1 201 43 43 LEU N N 122.938 0.144 1 202 44 44 ILE H H 9.154 0.005 1 203 44 44 ILE C C 176.054 0.040 1 204 44 44 ILE CA C 58.664 0.070 1 205 44 44 ILE CB C 41.291 0.007 1 206 44 44 ILE N N 122.463 0.053 1 207 45 45 PHE H H 8.699 0.009 1 208 45 45 PHE C C 174.162 0.011 1 209 45 45 PHE CA C 58.902 0.032 1 210 45 45 PHE CB C 42.978 0.012 1 211 45 45 PHE N N 124.695 0.023 1 212 46 46 ALA H H 9.233 0.006 1 213 46 46 ALA C C 177.880 0.018 1 214 46 46 ALA CA C 51.402 0.013 1 215 46 46 ALA CB C 15.920 0.144 1 216 46 46 ALA N N 131.853 0.081 1 217 47 47 GLY H H 9.013 0.007 1 218 47 47 GLY C C 173.453 0.006 1 219 47 47 GLY CA C 45.066 0.006 1 220 47 47 GLY N N 102.738 0.068 1 221 48 48 LYS H H 7.767 0.009 1 222 48 48 LYS C C 174.758 0.003 1 223 48 48 LYS CA C 53.761 0.013 1 224 48 48 LYS CB C 33.748 0.003 1 225 48 48 LYS N N 119.931 0.112 1 226 49 49 GLN H H 9.359 0.037 1 227 49 49 GLN C C 175.867 0.002 1 228 49 49 GLN CA C 55.605 0.002 1 229 49 49 GLN CB C 27.459 0.052 1 230 49 49 GLN N N 121.763 0.029 1 231 50 50 LEU H H 9.035 0.017 1 232 50 50 LEU C C 176.606 0.033 1 233 50 50 LEU CA C 54.057 0.100 1 234 50 50 LEU CB C 39.510 0.027 1 235 50 50 LEU N N 128.042 0.151 1 236 51 51 GLU H H 8.611 0.015 1 237 51 51 GLU C C 175.089 0.031 1 238 51 51 GLU CA C 55.559 0.019 1 239 51 51 GLU CB C 31.186 0.132 1 240 51 51 GLU N N 123.539 0.026 1 241 52 52 ASP H H 8.219 0.012 1 242 52 52 ASP C C 177.289 0.000 1 243 52 52 ASP CA C 55.483 0.000 1 244 52 52 ASP N N 120.478 0.068 1 245 53 53 GLY C C 174.250 0.000 1 246 53 53 GLY CA C 44.387 0.000 1 247 54 54 ARG H H 7.713 0.005 1 248 54 54 ARG C C 175.365 0.011 1 249 54 54 ARG CA C 53.511 0.037 1 250 54 54 ARG CB C 31.546 0.066 1 251 54 54 ARG N N 118.644 0.113 1 252 55 55 THR H H 8.981 0.010 1 253 55 55 THR C C 176.414 0.011 1 254 55 55 THR CA C 59.211 0.018 1 255 55 55 THR CB C 72.003 0.072 1 256 55 55 THR N N 109.051 0.053 1 257 56 56 LEU H H 8.045 0.004 1 258 56 56 LEU C C 180.331 0.010 1 259 56 56 LEU CA C 58.249 0.051 1 260 56 56 LEU CB C 39.225 0.016 1 261 56 56 LEU N N 117.588 0.056 1 262 57 57 SER H H 8.298 0.020 1 263 57 57 SER C C 178.224 0.009 1 264 57 57 SER CA C 61.073 0.097 1 265 57 57 SER CB C 61.947 0.029 1 266 57 57 SER N N 112.790 0.052 1 267 58 58 ASP H H 8.132 0.011 1 268 58 58 ASP C C 177.505 0.027 1 269 58 58 ASP CA C 57.165 0.049 1 270 58 58 ASP CB C 39.404 0.009 1 271 58 58 ASP N N 124.539 0.069 1 272 59 59 TYR H H 7.174 0.018 1 273 59 59 TYR C C 174.386 0.002 1 274 59 59 TYR CA C 58.526 0.025 1 275 59 59 TYR CB C 39.273 0.006 1 276 59 59 TYR N N 115.046 0.115 1 277 60 60 ASN H H 8.343 0.004 1 278 60 60 ASN C C 173.077 0.011 1 279 60 60 ASN CA C 52.760 0.035 1 280 60 60 ASN CB C 36.544 0.031 1 281 60 60 ASN N N 117.952 0.032 1 282 61 61 ILE H H 7.438 0.011 1 283 61 61 ILE C C 174.938 0.004 1 284 61 61 ILE CA C 61.433 0.024 1 285 61 61 ILE CB C 35.866 0.055 1 286 61 61 ILE N N 117.452 0.050 1 287 62 62 GLN H H 9.512 0.018 1 288 62 62 GLN C C 176.567 0.021 1 289 62 62 GLN CA C 53.249 0.013 1 290 62 62 GLN CB C 28.183 0.040 1 291 62 62 GLN N N 126.875 0.062 1 292 63 63 LYS H H 8.266 0.006 1 293 63 63 LYS C C 174.017 0.001 1 294 63 63 LYS CA C 57.013 0.082 1 295 63 63 LYS CB C 31.498 0.013 1 296 63 63 LYS N N 119.483 0.055 1 297 64 64 GLU H H 9.241 0.014 1 298 64 64 GLU C C 174.403 0.032 1 299 64 64 GLU CA C 57.637 0.005 1 300 64 64 GLU CB C 25.452 0.080 1 301 64 64 GLU N N 110.013 0.088 1 302 65 65 SER H H 7.132 0.011 1 303 65 65 SER C C 171.434 0.020 1 304 65 65 SER CA C 59.857 0.048 1 305 65 65 SER CB C 63.489 0.050 1 306 65 65 SER N N 112.013 0.059 1 307 66 66 THR H H 9.259 0.008 1 308 66 66 THR C C 174.049 0.115 1 309 66 66 THR CA C 61.282 0.040 1 310 66 66 THR CB C 67.735 0.074 1 311 66 66 THR N N 120.146 0.072 1 312 67 67 LEU H H 8.984 0.012 1 313 67 67 LEU C C 175.482 0.015 1 314 67 67 LEU CA C 53.472 0.059 1 315 67 67 LEU CB C 41.580 0.018 1 316 67 67 LEU N N 123.851 0.099 1 317 68 68 HIS H H 8.907 0.007 1 318 68 68 HIS C C 173.445 0.006 1 319 68 68 HIS CA C 54.141 0.058 1 320 68 68 HIS CB C 28.255 0.037 1 321 68 68 HIS N N 118.003 0.046 1 322 69 69 LEU H H 8.358 0.011 1 323 69 69 LEU C C 175.051 0.006 1 324 69 69 LEU CA C 53.638 0.036 1 325 69 69 LEU CB C 42.600 0.023 1 326 69 69 LEU N N 125.094 0.031 1 327 70 70 VAL H H 9.240 0.027 1 328 70 70 VAL C C 173.840 0.000 1 329 70 70 VAL CA C 60.123 0.056 1 330 70 70 VAL CB C 33.654 0.018 1 331 70 70 VAL N N 126.744 0.443 1 332 71 71 LEU H H 8.196 0.020 1 333 71 71 LEU CA C 53.462 0.000 1 334 71 71 LEU CB C 41.764 0.019 1 335 71 71 LEU N N 122.975 0.142 1 stop_ save_