data_25272 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N and 13Ca and 13Cb chemical shift assignment of Bet v 1.0101 ; _BMRB_accession_number 25272 _BMRB_flat_file_name bmr25272.str _Entry_type original _Submission_date 2014-10-08 _Accession_date 2014-10-08 _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 Grutsch Sarina . . 2 Fuchs Julian E. . 3 Fischer Regina . . 4 Kofler Stefan . . 5 Bibi Marium . . 6 Asam Claudia . . 7 Wallner Michael . . 8 Ferreira 'F tima' . . 9 Brandstetter Hans . . 10 Liedl Klaus R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 406 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 4417 . stop_ _Original_release_date 2014-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ligand binding modulates the structural dynamics and compactness of the major birch pollen allergen ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25517162 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grutsch Sarina . . 2 Fuchs Julian E. . 3 Freier Regina . . 4 Kofler Stefan . . 5 Bibi Marium . . 6 Asam Claudia . . 7 Wallner Michael . . 8 Ferreira Fatima . . 9 Brandstetter Hans . . 10 Liedl Klaus R. . 11 Tollinger Martin . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 107 _Journal_issue 12 _Journal_ISSN 1542-0086 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2972 _Page_last 2981 _Year 2014 _Details . loop_ _Keyword 'Bet v 1' CPMG NMR 'isothermal titration calorimetry' 'ligand interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'major birch pollen allergen' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'major birch pollen allergen' $major_birch_pollen_allergen stop_ _System_molecular_weight 17439.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_major_birch_pollen_allergen _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common major_birch_pollen_allergen _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; GVFNYETETTSVIPAARLFK AFILDGDNLFPKVAPQAISS VENIEGNGGPGTIKKISFPE GFPFKYVKDRVDEVDHTNFK YNYSVIEGGPIGDTLEKISN EIKIVATPDGGSILKISNKY HTKGDHEVKAEQVKASKEMG ETLLRAVESYLLAHSDAYN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 PHE 4 ASN 5 TYR 6 GLU 7 THR 8 GLU 9 THR 10 THR 11 SER 12 VAL 13 ILE 14 PRO 15 ALA 16 ALA 17 ARG 18 LEU 19 PHE 20 LYS 21 ALA 22 PHE 23 ILE 24 LEU 25 ASP 26 GLY 27 ASP 28 ASN 29 LEU 30 PHE 31 PRO 32 LYS 33 VAL 34 ALA 35 PRO 36 GLN 37 ALA 38 ILE 39 SER 40 SER 41 VAL 42 GLU 43 ASN 44 ILE 45 GLU 46 GLY 47 ASN 48 GLY 49 GLY 50 PRO 51 GLY 52 THR 53 ILE 54 LYS 55 LYS 56 ILE 57 SER 58 PHE 59 PRO 60 GLU 61 GLY 62 PHE 63 PRO 64 PHE 65 LYS 66 TYR 67 VAL 68 LYS 69 ASP 70 ARG 71 VAL 72 ASP 73 GLU 74 VAL 75 ASP 76 HIS 77 THR 78 ASN 79 PHE 80 LYS 81 TYR 82 ASN 83 TYR 84 SER 85 VAL 86 ILE 87 GLU 88 GLY 89 GLY 90 PRO 91 ILE 92 GLY 93 ASP 94 THR 95 LEU 96 GLU 97 LYS 98 ILE 99 SER 100 ASN 101 GLU 102 ILE 103 LYS 104 ILE 105 VAL 106 ALA 107 THR 108 PRO 109 ASP 110 GLY 111 GLY 112 SER 113 ILE 114 LEU 115 LYS 116 ILE 117 SER 118 ASN 119 LYS 120 TYR 121 HIS 122 THR 123 LYS 124 GLY 125 ASP 126 HIS 127 GLU 128 VAL 129 LYS 130 ALA 131 GLU 132 GLN 133 VAL 134 LYS 135 ALA 136 SER 137 LYS 138 GLU 139 MET 140 GLY 141 GLU 142 THR 143 LEU 144 LEU 145 ARG 146 ALA 147 VAL 148 GLU 149 SER 150 TYR 151 LEU 152 LEU 153 ALA 154 HIS 155 SER 156 ASP 157 ALA 158 TYR 159 ASN 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 $major_birch_pollen_allergen 'European white birch' 3505 Eukaryota Viridiplantae Betula verrucosa 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 $major_birch_pollen_allergen 'recombinant technology' . Escherichia coli . pET28b 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 $major_birch_pollen_allergen 0.5-1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _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 Agilent _Model DD2 _Field_strength 500 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)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 'ionic strength' 5 . mM pH 8.0 . pH pressure 1 . atm temperature 298 . 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 TSP C 13 'methyl carbon' ppm 0 external direct . . . 1 TSP H 1 'methyl protons' ppm 0 external direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na indirect . . . 0.0986883158 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 '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D CBCA(CO)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 'major birch pollen allergen' _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 GLY C C 169.16229 0 1 2 2 2 VAL H H 8.06701 0.000686 1 3 2 2 VAL C C 174.65048 0 1 4 2 2 VAL CA C 61.32787 0 1 5 2 2 VAL CB C 33.86323 0 1 6 2 2 VAL N N 120.30331 0.02123 1 7 3 3 PHE H H 8.72487 0.00278 1 8 3 3 PHE C C 173.80671 0 1 9 3 3 PHE CA C 56.76737 0 1 10 3 3 PHE CB C 42.58383 0 1 11 3 3 PHE N N 126.33052 0.02371 1 12 4 4 ASN H H 8.70611 0.0022 1 13 4 4 ASN C C 173.86265 0 1 14 4 4 ASN CA C 52.61069 0 1 15 4 4 ASN CB C 41.48447 0 1 16 4 4 ASN N N 123.28227 0.03862 1 17 5 5 TYR H H 9.0344 0.00176 1 18 5 5 TYR C C 174.63393 0 1 19 5 5 TYR CA C 57.9343 0 1 20 5 5 TYR CB C 41.35354 0 1 21 5 5 TYR N N 124.59408 0.05177 1 22 6 6 GLU H H 8.66221 0.00189 1 23 6 6 GLU C C 175.93215 0 1 24 6 6 GLU CA C 55.17898 0 1 25 6 6 GLU CB C 33.13452 0 1 26 6 6 GLU N N 123.59824 0.00959 1 27 7 7 THR H H 9.09154 0.00202 1 28 7 7 THR C C 172.64677 0 1 29 7 7 THR CA C 61.07122 0 1 30 7 7 THR CB C 71.85267 0 1 31 7 7 THR N N 116.84731 0.05365 1 32 8 8 GLU H H 8.47171 0.00331 1 33 8 8 GLU C C 175.40427 0 1 34 8 8 GLU CA C 55.07068 0 1 35 8 8 GLU CB C 33.4745 0 1 36 8 8 GLU N N 122.76871 0.03452 1 37 9 9 THR H H 8.6353 0.00312 1 38 9 9 THR C C 172.64821 0 1 39 9 9 THR CA C 60.56933 0 1 40 9 9 THR CB C 70.57426 0 1 41 9 9 THR N N 119.24636 0.00447 1 42 10 10 THR H H 8.48337 0.00337 1 43 10 10 THR C C 173.57803 0 1 44 10 10 THR CA C 61.23601 0 1 45 10 10 THR CB C 71.01063 0 1 46 10 10 THR N N 116.53744 0.02402 1 47 11 11 SER H H 8.88086 0.0044 1 48 11 11 SER C C 174.78485 0 1 49 11 11 SER CA C 55.97552 0 1 50 11 11 SER CB C 65.46067 0 1 51 11 11 SER N N 114.55136 0.00591 1 52 12 12 VAL H H 7.72856 0.00255 1 53 12 12 VAL C C 175.90707 0 1 54 12 12 VAL CA C 61.79421 0 1 55 12 12 VAL CB C 31.6732 0 1 56 12 12 VAL N N 119.00055 0.04762 1 57 13 13 ILE H H 8.53214 0.0054 1 58 13 13 ILE CA C 55.33276 0 1 59 13 13 ILE CB C 36.42615 0 1 60 13 13 ILE N N 124.82227 0.03106 1 61 14 14 PRO C C 177.25524 0 1 62 15 15 ALA H H 8.19941 0.01457 1 63 15 15 ALA C C 178.03739 0 1 64 15 15 ALA CA C 55.80417 0 1 65 15 15 ALA CB C 19.22744 0 1 66 15 15 ALA N N 125.35748 0.04347 1 67 16 16 ALA H H 8.54033 0.00682 1 68 16 16 ALA C C 179.84295 0 1 69 16 16 ALA CA C 55.34093 0 1 70 16 16 ALA CB C 18.3969 0 1 71 16 16 ALA N N 116.91681 0.0485 1 72 17 17 ARG H H 6.79354 0.01101 1 73 17 17 ARG C C 177.20363 0 1 74 17 17 ARG CA C 58.91227 0 1 75 17 17 ARG CB C 30.75417 0 1 76 17 17 ARG N N 117.66709 0.00886 1 77 18 18 LEU H H 8.27704 0.02568 1 78 18 18 LEU C C 178.70017 0 1 79 18 18 LEU CA C 57.60655 0 1 80 18 18 LEU CB C 41.36864 0 1 81 18 18 LEU N N 118.7914 0.3028 1 82 19 19 PHE H H 8.84592 0.01087 1 83 19 19 PHE C C 177.29289 0 1 84 19 19 PHE CA C 62.47761 0 1 85 19 19 PHE CB C 39.52502 0 1 86 19 19 PHE N N 118.60961 0.10513 1 87 20 20 LYS H H 7.54486 0.02556 1 88 20 20 LYS C C 176.49047 0 1 89 20 20 LYS CA C 60.09988 0 1 90 20 20 LYS CB C 33.43515 0 1 91 20 20 LYS N N 117.83739 0.04243 1 92 21 21 ALA H H 7.31995 0.01815 1 93 21 21 ALA C C 174.96893 0 1 94 21 21 ALA CA C 54.17827 0 1 95 21 21 ALA CB C 21.58529 0 1 96 21 21 ALA N N 118.6856 0.16363 1 97 22 22 PHE H H 8.517 0.04311 1 98 22 22 PHE CA C 59.91066 0 1 99 22 22 PHE CB C 41.58918 0 1 100 22 22 PHE N N 112.28548 0.10375 1 101 23 23 ILE H H 6.6986 0 1 102 23 23 ILE C C 178.12711 0 1 103 23 23 ILE N N 110.06843 0 1 104 24 24 LEU H H 7.43286 0.00296 1 105 24 24 LEU C C 178.50568 0 1 106 24 24 LEU CA C 57.33887 0 1 107 24 24 LEU CB C 39.72173 0 1 108 24 24 LEU N N 115.66106 0.01291 1 109 25 25 ASP H H 6.98918 0.00331 1 110 25 25 ASP C C 177.590 0 1 111 25 25 ASP CA C 52.54663 0 1 112 25 25 ASP CB C 43.57953 0 1 113 25 25 ASP N N 116.49493 0.00749 1 114 26 26 GLY H H 6.1937 0.00742 1 115 26 26 GLY C C 173.98347 0 1 116 26 26 GLY CA C 47.33067 0 1 117 26 26 GLY N N 107.84812 0.08534 1 118 27 27 ASP H H 7.9225 0.0084 1 119 27 27 ASP C C 176.69107 0 1 120 27 27 ASP CA C 56.94336 0 1 121 27 27 ASP CB C 39.85598 0 1 122 27 27 ASP N N 117.59445 0.09345 1 123 28 28 ASN H H 6.79705 0.00406 1 124 28 28 ASN C C 176.66 0 1 125 28 28 ASN CA C 53.91458 0 1 126 28 28 ASN CB C 40.11807 0 1 127 28 28 ASN N N 111.73044 0.02633 1 128 29 29 LEU H H 8.06834 0.00406 1 129 29 29 LEU C C 179.24644 0 1 130 29 29 LEU CA C 57.0643 0 1 131 29 29 LEU CB C 43.56921 0 1 132 29 29 LEU N N 118.98612 0.00331 1 133 30 30 PHE H H 9.09863 0.01931 1 134 30 30 PHE CA C 59.99964 0 1 135 30 30 PHE CB C 35.42547 0 1 136 30 30 PHE N N 118.20429 0.15334 1 137 31 31 PRO C C 177.27688 0 1 138 32 32 LYS H H 6.84707 0.02638 1 139 32 32 LYS C C 178.67193 0 1 140 32 32 LYS CA C 57.99904 0 1 141 32 32 LYS CB C 33.67034 0 1 142 32 32 LYS N N 112.98256 0.04313 1 143 33 33 VAL H H 8.16717 0.03187 1 144 33 33 VAL C C 175.66204 0 1 145 33 33 VAL CA C 61.0428 0 1 146 33 33 VAL CB C 32.22569 0 1 147 33 33 VAL N N 109.51609 0.17199 1 148 34 34 ALA H H 8.3691 0.00323 1 149 34 34 ALA CA C 50.27961 0 1 150 34 34 ALA CB C 18.91221 0 1 151 34 34 ALA N N 124.8489 0.0595 1 152 35 35 PRO C C 177.41179 0 1 153 36 36 GLN H H 9.14912 0.00541 1 154 36 36 GLN C C 174.96685 0 1 155 36 36 GLN CA C 56.40011 0 1 156 36 36 GLN CB C 26.85502 0 1 157 36 36 GLN N N 117.86531 0.03188 1 158 37 37 ALA H H 8.23991 0.00176 1 159 37 37 ALA C C 174.30308 0 1 160 37 37 ALA CA C 52.75283 0 1 161 37 37 ALA CB C 21.81357 0 1 162 37 37 ALA N N 124.6818 0.01908 1 163 38 38 ILE H H 7.68641 0.00373 1 164 38 38 ILE C C 173.80532 0 1 165 38 38 ILE CA C 59.30247 0 1 166 38 38 ILE CB C 41.24525 0 1 167 38 38 ILE N N 114.75311 0.05483 1 168 39 39 SER H H 8.44627 0.00543 1 169 39 39 SER C C 175.27387 0 1 170 39 39 SER CA C 59.42017 0 1 171 39 39 SER CB C 63.88843 0 1 172 39 39 SER N N 118.78819 0.01577 1 173 40 40 SER H H 7.38622 0.00408 1 174 40 40 SER C C 171.74269 0 1 175 40 40 SER CA C 57.94738 0 1 176 40 40 SER CB C 64.80946 0 1 177 40 40 SER N N 111.01535 0.05929 1 178 41 41 VAL H H 8.52364 0.00617 1 179 41 41 VAL C C 174.43862 0 1 180 41 41 VAL CA C 62.40366 0 1 181 41 41 VAL CB C 34.66053 0 1 182 41 41 VAL N N 120.8507 0.02403 1 183 42 42 GLU H H 8.6096 4.66E-04 1 184 42 42 GLU CA C 54.19938 0 1 185 42 42 GLU CB C 34.30694 0 1 186 42 42 GLU N N 125.13304 0.00138 1 187 43 43 ASN H H 9.11376 0.00252 1 188 43 43 ASN C C 175.04908 0 1 189 43 43 ASN CA C 53.92276 0 1 190 43 43 ASN CB C 38.22025 0 1 191 43 43 ASN N N 124.36271 0.06418 1 192 44 44 ILE H H 9.03763 0.00229 1 193 44 44 ILE C C 176.20262 0 1 194 44 44 ILE CA C 61.80157 0 1 195 44 44 ILE CB C 38.08038 0 1 196 44 44 ILE N N 125.20023 0.05136 1 197 45 45 GLU H H 7.73992 0.00155 1 198 45 45 GLU C C 175.32848 0 1 199 45 45 GLU CA C 56.15713 0 1 200 45 45 GLU CB C 33.31514 0 1 201 45 45 GLU N N 118.3815 0.02269 1 202 46 46 GLY H H 8.5051 0.00154 1 203 46 46 GLY C C 173.6949 0 1 204 46 46 GLY CA C 44.71202 0 1 205 46 46 GLY N N 110.01376 0.00876 1 206 47 47 ASN H H 8.3256 2.01E-04 1 207 47 47 ASN C C 175.90032 0 1 208 47 47 ASN CA C 52.39832 0 1 209 47 47 ASN CB C 39.61743 0 1 210 47 47 ASN N N 114.37867 0.00198 1 211 48 48 GLY H H 8.80432 7.27E-04 1 212 48 48 GLY C C 175.01 0 1 213 48 48 GLY CA C 45.30406 0 1 214 48 48 GLY N N 110.39527 0.05585 1 215 49 49 GLY H H 8.19974 2.68E-04 1 216 49 49 GLY CA C 44.16311 0 1 217 49 49 GLY N N 106.89923 0.00292 1 218 50 50 PRO C C 176.70487 0 1 219 51 51 GLY H H 9.50175 0.00228 1 220 51 51 GLY C C 174.31815 0 1 221 51 51 GLY CA C 44.68571 0 1 222 51 51 GLY N N 114.67303 0.04331 1 223 52 52 THR H H 8.02973 0.00178 1 224 52 52 THR C C 173.10946 0 1 225 52 52 THR CA C 64.41918 0 1 226 52 52 THR CB C 69.68546 0 1 227 52 52 THR N N 119.58703 0.0194 1 228 53 53 ILE H H 8.65472 0.00256 1 229 53 53 ILE C C 174.69239 0 1 230 53 53 ILE CA C 59.19772 0 1 231 53 53 ILE CB C 39.51656 0 1 232 53 53 ILE N N 126.16271 0.03649 1 233 54 54 LYS H H 9.49127 0.00964 1 234 54 54 LYS CA C 53.95378 0 1 235 54 54 LYS CB C 35.895 0 1 236 54 54 LYS N N 127.06169 0.03284 1 237 55 55 LYS H H 9.42559 0 1 238 55 55 LYS N N 122.48499 0 1 239 56 56 ILE H H 9.51832 0.00557 1 240 56 56 ILE C C 174.83829 0 1 241 56 56 ILE N N 134.78695 0.13232 1 242 57 57 SER H H 8.45315 0.00199 1 243 57 57 SER C C 173.06242 0 1 244 57 57 SER CA C 58.05624 0 1 245 57 57 SER CB C 64.11613 0 1 246 57 57 SER N N 120.14648 0.02162 1 247 58 58 PHE H H 7.86897 0.00118 1 248 58 58 PHE CA C 56.14768 0 1 249 58 58 PHE CB C 39.60578 0 1 250 58 58 PHE N N 123.54021 0.0438 1 251 59 59 PRO C C 175.92025 0 1 252 60 60 GLU H H 8.45761 1.00E-03 1 253 60 60 GLU C C 177.35454 0 1 254 60 60 GLU CA C 57.42721 0 1 255 60 60 GLU CB C 29.77789 0 1 256 60 60 GLU N N 120.11044 0.00504 1 257 61 61 GLY H H 8.8014 0.01374 1 258 61 61 GLY C C 174.34062 0 1 259 61 61 GLY N N 112.21413 0.03256 1 260 62 62 PHE H H 7.78449 2.05E-04 1 261 62 62 PHE CA C 57.25505 0 1 262 62 62 PHE CB C 39.63838 0 1 263 62 62 PHE N N 123.4365 0.05468 1 264 63 63 PRO C C 175.37642 0 1 265 64 64 PHE H H 6.63288 0.00994 1 266 64 64 PHE C C 175.12163 0 1 267 64 64 PHE CA C 53.12016 0 1 268 64 64 PHE CB C 40.87422 0 1 269 64 64 PHE N N 112.64808 0.04026 1 270 65 65 LYS H H 9.06573 0.00187 1 271 65 65 LYS C C 177.81804 0 1 272 65 65 LYS CA C 58.1666 0 1 273 65 65 LYS CB C 33.93045 0 1 274 65 65 LYS N N 119.44878 0.00189 1 275 66 66 TYR H H 7.81699 0.00228 1 276 66 66 TYR CA C 56.6508 0 1 277 66 66 TYR CB C 40.56395 0 1 278 66 66 TYR N N 114.09569 0.02394 1 279 69 69 ASP C C 175.05138 0 1 280 70 70 ARG H H 9.79711 0.00808 1 281 70 70 ARG C C 176.16453 0 1 282 70 70 ARG CA C 53.00279 0 1 283 70 70 ARG CB C 34.6253 0 1 284 70 70 ARG N N 121.57613 0.04157 1 285 71 71 VAL H H 9.20082 0.00424 1 286 71 71 VAL C C 174.96251 0 1 287 71 71 VAL CA C 64.34447 0 1 288 71 71 VAL CB C 32.2782 0 1 289 71 71 VAL N N 127.16469 0.04429 1 290 72 72 ASP H H 9.1492 0.00346 1 291 72 72 ASP C C 176.10679 0 1 292 72 72 ASP CA C 56.19458 0 1 293 72 72 ASP CB C 42.98858 0 1 294 72 72 ASP N N 129.92008 0.04317 1 295 73 73 GLU H H 8.31093 0.00813 1 296 73 73 GLU C C 174.00969 0 1 297 73 73 GLU CA C 56.97068 0 1 298 73 73 GLU CB C 34.1639 0 1 299 73 73 GLU N N 117.94425 0.04461 1 300 74 74 VAL H H 8.89354 0.00883 1 301 74 74 VAL C C 173.83409 0 1 302 74 74 VAL CA C 62.62157 0 1 303 74 74 VAL CB C 34.46577 0 1 304 74 74 VAL N N 123.81516 0.03842 1 305 75 75 ASP H H 9.24188 0.00677 1 306 75 75 ASP CA C 52.36571 0 1 307 75 75 ASP CB C 42.45636 0 1 308 75 75 ASP N N 127.1241 0.04479 1 309 76 76 HIS H H 8.98643 0.01052 1 310 76 76 HIS C C 176.57289 0 1 311 76 76 HIS CA C 59.21965 0 1 312 76 76 HIS CB C 31.89427 0 1 313 76 76 HIS N N 123.74086 0 1 314 77 77 THR H H 8.23051 0.00242 1 315 77 77 THR C C 174.40272 0 1 316 77 77 THR CA C 64.808 0 1 317 77 77 THR CB C 68.71662 0 1 318 77 77 THR N N 114.31283 0.02837 1 319 78 78 ASN H H 7.5755 0.0028 1 320 78 78 ASN C C 172.76945 0 1 321 78 78 ASN CA C 52.37427 0 1 322 78 78 ASN CB C 39.33024 0 1 323 78 78 ASN N N 116.26553 0.02399 1 324 79 79 PHE H H 6.8651 0.00379 1 325 79 79 PHE C C 173.12281 0 1 326 79 79 PHE CA C 55.24187 0 1 327 79 79 PHE CB C 35.20835 0 1 328 79 79 PHE N N 116.41085 0.05319 1 329 80 80 LYS H H 7.97933 0.01352 1 330 80 80 LYS C C 174.36806 0 1 331 80 80 LYS CA C 54.73526 0 1 332 80 80 LYS CB C 37.42253 0 1 333 80 80 LYS N N 117.87857 0.00299 1 334 81 81 TYR H H 9.44562 0.00531 1 335 81 81 TYR C C 172.79428 0 1 336 81 81 TYR CA C 55.21188 0 1 337 81 81 TYR CB C 43.87788 0 1 338 81 81 TYR N N 127.63915 0.06781 1 339 82 82 ASN H H 9.16048 0.00406 1 340 82 82 ASN C C 173.82322 0 1 341 82 82 ASN CA C 52.0086 0 1 342 82 82 ASN CB C 40.87099 0 1 343 82 82 ASN N N 125.58394 0.05317 1 344 83 83 TYR H H 8.7133 0.00175 1 345 83 83 TYR C C 172.941 0 1 346 83 83 TYR CA C 56.57114 0 1 347 83 83 TYR CB C 40.71518 0 1 348 83 83 TYR N N 121.35347 0.10486 1 349 84 84 SER H H 9.53644 0.00418 1 350 84 84 SER C C 172.85733 0 1 351 84 84 SER CA C 57.06285 0 1 352 84 84 SER CB C 66.23068 0 1 353 84 84 SER N N 117.61107 0.01082 1 354 85 85 VAL H H 9.5226 0.00844 1 355 85 85 VAL C C 177.38127 0 1 356 85 85 VAL CA C 62.62116 0 1 357 85 85 VAL CB C 32.40374 0 1 358 85 85 VAL N N 127.59731 0.02962 1 359 86 86 ILE H H 8.33275 0.00371 1 360 86 86 ILE C C 176.13593 0 1 361 86 86 ILE CA C 60.75558 0 1 362 86 86 ILE CB C 40.76481 0 1 363 86 86 ILE N N 115.47631 0.03553 1 364 87 87 GLU H H 7.78852 0.0027 1 365 87 87 GLU C C 173.91672 0 1 366 87 87 GLU CA C 56.74698 0 1 367 87 87 GLU CB C 34.82029 0 1 368 87 87 GLU N N 122.15302 0.03375 1 369 88 88 GLY H H 8.81002 0.00346 1 370 88 88 GLY C C 172.9000 0 1 371 88 88 GLY CA C 43.81146 0 1 372 88 88 GLY N N 112.21259 0.02837 1 373 89 89 GLY H H 8.07516 0.00131 1 374 89 89 GLY CA C 44.31489 0 1 375 89 89 GLY N N 105.62676 0.00423 1 376 90 90 PRO C C 175.70675 0 1 377 91 91 ILE H H 7.85713 0.0027 1 378 91 91 ILE C C 176.80799 0 1 379 91 91 ILE CA C 60.25882 0 1 380 91 91 ILE CB C 34.49699 0 1 381 91 91 ILE N N 122.67551 0.00766 1 382 92 92 GLY H H 8.54521 0.00733 1 383 92 92 GLY CA C 46.19713 0 1 384 92 92 GLY N N 117.0455 0.04351 1 385 93 93 ASP C C 176.210 0 1 386 94 94 THR H H 7.82202 0.00171 1 387 94 94 THR C C 174.30361 0 1 388 94 94 THR CA C 61.91901 0 1 389 94 94 THR CB C 70.02544 0 1 390 94 94 THR N N 106.08481 0.01765 1 391 95 95 LEU H H 7.61122 0.00412 1 392 95 95 LEU CA C 54.65303 0 1 393 95 95 LEU CB C 44.30005 0 1 394 95 95 LEU N N 124.16055 0.02733 1 395 96 96 GLU H H 9.10274 6.80E-05 1 396 96 96 GLU C C 175.99314 0 1 397 96 96 GLU CA C 57.89669 0 1 398 96 96 GLU CB C 31.88275 0 1 399 96 96 GLU N N 124.2819 9.48E-05 1 400 97 97 LYS H H 7.6584 0.0029 1 401 97 97 LYS C C 173.84954 0 1 402 97 97 LYS CA C 56.23152 0 1 403 97 97 LYS CB C 34.81183 0 1 404 97 97 LYS N N 112.6032 0.05228 1 405 98 98 ILE H H 7.72525 0.00223 1 406 98 98 ILE C C 176.0085 0 1 407 98 98 ILE CA C 60.49135 0 1 408 98 98 ILE CB C 41.44943 0 1 409 98 98 ILE N N 120.69002 0.06246 1 410 99 99 SER H H 9.79284 0.00374 1 411 99 99 SER CA C 57.95405 0 1 412 99 99 SER CB C 64.20954 0 1 413 99 99 SER N N 124.05172 0.0037 1 414 100 100 ASN C C 174.34968 0 1 415 101 101 GLU H H 9.0068 0.0016 1 416 101 101 GLU C C 174.62859 0 1 417 101 101 GLU CA C 55.57845 0 1 418 101 101 GLU CB C 34.39697 0 1 419 101 101 GLU N N 123.32802 0.0048 1 420 102 102 ILE H H 9.5204 0.00305 1 421 102 102 ILE C C 174.70743 0 1 422 102 102 ILE CA C 60.64897 0 1 423 102 102 ILE CB C 41.01426 0 1 424 102 102 ILE N N 126.57245 0.06356 1 425 103 103 LYS H H 9.12062 0.00254 1 426 103 103 LYS C C 174.43955 0 1 427 103 103 LYS CA C 55.04482 0 1 428 103 103 LYS CB C 36.60157 0 1 429 103 103 LYS N N 128.55929 0.01728 1 430 104 104 ILE H H 8.62686 2.38E-04 1 431 104 104 ILE C C 174.93135 0 1 432 104 104 ILE CA C 61.28932 0 1 433 104 104 ILE CB C 38.98362 0 1 434 104 104 ILE N N 125.12214 0.02035 1 435 105 105 VAL H H 9.26819 0.00587 1 436 105 105 VAL C C 175.01131 0 1 437 105 105 VAL CA C 60.48769 0 1 438 105 105 VAL CB C 34.97629 0 1 439 105 105 VAL N N 126.53592 0.01822 1 440 106 106 ALA H H 8.78602 0.00167 1 441 106 106 ALA C C 178.43277 0 1 442 106 106 ALA CA C 52.62724 0 1 443 106 106 ALA CB C 20.5264 0 1 444 106 106 ALA N N 128.00293 0.00416 1 445 107 107 THR H H 8.0661 0.00303 1 446 107 107 THR CA C 58.92616 0 1 447 107 107 THR CB C 68.20974 0 1 448 107 107 THR N N 113.14258 0.02836 1 449 108 108 PRO C C 176.80897 0 1 450 109 109 ASP H H 7.80249 0.00101 1 451 109 109 ASP C C 176.42 0 1 452 109 109 ASP CA C 53.79396 0 1 453 109 109 ASP CB C 40.44425 0 1 454 109 109 ASP N N 113.88747 0.0526 1 455 110 110 GLY H H 7.96915 0.00137 1 456 110 110 GLY C C 174.19426 0 1 457 110 110 GLY CA C 45.58726 0 1 458 110 110 GLY N N 107.73669 0.02908 1 459 111 111 GLY H H 7.31451 0.003 1 460 111 111 GLY C C 174.08539 0 1 461 111 111 GLY CA C 43.56952 0 1 462 111 111 GLY N N 108.04954 0.04691 1 463 112 112 SER H H 8.78282 0.00314 1 464 112 112 SER C C 173.93253 0 1 465 112 112 SER CA C 58.6946 0 1 466 112 112 SER CB C 67.39502 0 1 467 112 112 SER N N 115.87591 0.03711 1 468 113 113 ILE H H 9.31278 0.00267 1 469 113 113 ILE C C 174.3329 0 1 470 113 113 ILE CA C 60.44231 0 1 471 113 113 ILE CB C 42.10032 0 1 472 113 113 ILE N N 121.83596 0.04162 1 473 114 114 LEU H H 9.09534 0.00356 1 474 114 114 LEU C C 174.97939 0 1 475 114 114 LEU CA C 55.14346 0 1 476 114 114 LEU CB C 42.94007 0 1 477 114 114 LEU N N 127.17009 0.02683 1 478 115 115 LYS H H 9.32073 0.00226 1 479 115 115 LYS C C 175.68076 0 1 480 115 115 LYS CA C 55.39768 0 1 481 115 115 LYS CB C 33.33345 0 1 482 115 115 LYS N N 126.1414 0.01039 1 483 116 116 ILE H H 8.81007 0.00496 1 484 116 116 ILE C C 175.22303 0 1 485 116 116 ILE CA C 60.76439 0 1 486 116 116 ILE CB C 41.0789 0 1 487 116 116 ILE N N 126.38165 0.02484 1 488 117 117 SER H H 9.14495 0.00366 1 489 117 117 SER C C 173.84599 0 1 490 117 117 SER CA C 56.4506 0 1 491 117 117 SER CB C 64.46886 0 1 492 117 117 SER N N 122.74206 0.01685 1 493 118 118 ASN H H 9.28989 0.0054 1 494 118 118 ASN C C 172.88845 0 1 495 118 118 ASN CA C 52.37237 0 1 496 118 118 ASN CB C 43.69499 0 1 497 118 118 ASN N N 124.70987 0.02606 1 498 119 119 LYS H H 8.99058 0.00429 1 499 119 119 LYS C C 174.73091 0 1 500 119 119 LYS CA C 55.25084 0 1 501 119 119 LYS CB C 33.64407 0 1 502 119 119 LYS N N 124.24222 0.02927 1 503 120 120 TYR H H 9.61323 0.00231 1 504 120 120 TYR C C 174.76218 0 1 505 120 120 TYR CA C 58.37963 0 1 506 120 120 TYR CB C 40.44546 0 1 507 120 120 TYR N N 126.20223 0.01053 1 508 121 121 HIS H H 8.60481 0.00287 1 509 121 121 HIS C C 175.54415 0 1 510 121 121 HIS CA C 55.06079 0 1 511 121 121 HIS CB C 29.58084 0 1 512 121 121 HIS N N 124.00928 0.02124 1 513 122 122 THR H H 9.27538 0.00195 1 514 122 122 THR C C 175.1725 0 1 515 122 122 THR CA C 60.06263 0 1 516 122 122 THR CB C 70.81736 0 1 517 122 122 THR N N 115.88122 0.01554 1 518 123 123 LYS H H 8.21506 0.00642 1 519 123 123 LYS C C 176.60295 0 1 520 123 123 LYS CA C 55.75282 0 1 521 123 123 LYS CB C 33.7889 0 1 522 123 123 LYS N N 121.49265 0.04337 1 523 124 124 GLY H H 8.76098 6.32E-05 1 524 124 124 GLY CA C 47.06419 0 1 525 124 124 GLY N N 111.80883 0.00165 1 526 125 125 ASP C C 176.54473 0 1 527 126 126 HIS H H 8.02414 0.00322 1 528 126 126 HIS C C 175.91395 0 1 529 126 126 HIS CA C 58.56796 0 1 530 126 126 HIS CB C 31.6115 0 1 531 126 126 HIS N N 119.53044 0.04823 1 532 127 127 GLU H H 8.61805 0.00215 1 533 127 127 GLU C C 176.10189 0 1 534 127 127 GLU CA C 54.76986 0 1 535 127 127 GLU CB C 31.54743 0 1 536 127 127 GLU N N 121.73625 0.03251 1 537 128 128 VAL H H 7.36983 0.0063 1 538 128 128 VAL C C 175.6952 0 1 539 128 128 VAL CA C 61.705 0 1 540 128 128 VAL CB C 32.08312 0 1 541 128 128 VAL N N 120.72616 0.02439 1 542 129 129 LYS H H 8.57514 0.00278 1 543 129 129 LYS C C 177.81636 0 1 544 129 129 LYS CA C 55.90316 0 1 545 129 129 LYS CB C 32.4453 0 1 546 129 129 LYS N N 127.23704 0.07167 1 547 130 130 ALA H H 8.87672 0.0059 1 548 130 130 ALA C C 180.3787 0 1 549 130 130 ALA CA C 55.5848 0 1 550 130 130 ALA CB C 18.32817 0 1 551 130 130 ALA N N 128.72758 0.01369 1 552 131 131 GLU H H 9.5199 0.001 1 553 131 131 GLU C C 179.00408 0 1 554 131 131 GLU CA C 59.55808 0 1 555 131 131 GLU CB C 28.9021 0 1 556 131 131 GLU N N 116.30535 0.00132 1 557 132 132 GLN H H 7.42845 0.00508 1 558 132 132 GLN C C 178.02982 0 1 559 132 132 GLN CA C 58.22793 0 1 560 132 132 GLN CB C 28.26239 0 1 561 132 132 GLN N N 119.90369 0.06248 1 562 133 133 VAL H H 6.9333 0.00642 1 563 133 133 VAL C C 178.8492 0 1 564 133 133 VAL CA C 65.48883 0 1 565 133 133 VAL CB C 31.78081 0 1 566 133 133 VAL N N 121.22743 0.01694 1 567 134 134 LYS H H 7.86456 0.00252 1 568 134 134 LYS C C 177.92962 0 1 569 134 134 LYS CA C 59.5143 0 1 570 134 134 LYS CB C 32.84189 0 1 571 134 134 LYS N N 120.10325 0.00929 1 572 135 135 ALA H H 7.74341 0.00178 1 573 135 135 ALA C C 181.02324 0 1 574 135 135 ALA CA C 55.15838 0 1 575 135 135 ALA CB C 18.16822 0 1 576 135 135 ALA N N 120.23232 0.0488 1 577 136 136 SER H H 7.76979 0.00476 1 578 136 136 SER C C 177.36949 0 1 579 136 136 SER CA C 61.35898 0 1 580 136 136 SER CB C 63.16952 0 1 581 136 136 SER N N 113.66073 0.06243 1 582 137 137 LYS H H 7.94873 0.01109 1 583 137 137 LYS C C 179.66428 0 1 584 137 137 LYS CA C 59.39888 0 1 585 137 137 LYS CB C 32.69973 0 1 586 137 137 LYS N N 123.98106 0.06582 1 587 138 138 GLU H H 8.53812 0.0024 1 588 138 138 GLU C C 179.29264 0 1 589 138 138 GLU CA C 59.28878 0 1 590 138 138 GLU CB C 29.42058 0 1 591 138 138 GLU N N 119.38687 0.03829 1 592 139 139 MET H H 8.14949 0.00505 1 593 139 139 MET C C 177.87 0 1 594 139 139 MET CA C 58.65427 0 1 595 139 139 MET CB C 31.97417 0 1 596 139 139 MET N N 120.36949 0.07197 1 597 140 140 GLY H H 7.88961 0.00504 1 598 140 140 GLY C C 176.16464 0 1 599 140 140 GLY CA C 47.89523 0 1 600 140 140 GLY N N 105.25149 0.06257 1 601 141 141 GLU H H 7.83152 0.00544 1 602 141 141 GLU C C 178.08999 0 1 603 141 141 GLU CA C 59.68583 0 1 604 141 141 GLU CB C 29.73309 0 1 605 141 141 GLU N N 121.83846 0.02098 1 606 142 142 THR H H 8.44009 0.003 1 607 142 142 THR C C 177.44357 0 1 608 142 142 THR CA C 66.72565 0 1 609 142 142 THR CB C 68.58955 0 1 610 142 142 THR N N 117.37572 0.09011 1 611 143 143 LEU H H 8.18648 0.00429 1 612 143 143 LEU C C 178.32756 0 1 613 143 143 LEU CA C 58.21229 0 1 614 143 143 LEU CB C 40.99304 0 1 615 143 143 LEU N N 120.49724 0.05473 1 616 144 144 LEU H H 8.26931 0.00359 1 617 144 144 LEU C C 178.75761 0 1 618 144 144 LEU CA C 58.24179 0 1 619 144 144 LEU CB C 40.94777 0 1 620 144 144 LEU N N 119.84563 0.05224 1 621 145 145 ARG H H 8.66555 0.00129 1 622 145 145 ARG C C 179.51677 0 1 623 145 145 ARG CA C 57.89846 0 1 624 145 145 ARG CB C 28.67797 0 1 625 145 145 ARG N N 116.0294 0.01029 1 626 146 146 ALA H H 8.02038 0.0062 1 627 146 146 ALA C C 181.00164 0 1 628 146 146 ALA CA C 55.12768 0 1 629 146 146 ALA CB C 18.57689 0 1 630 146 146 ALA N N 122.62492 0.02618 1 631 147 147 VAL H H 8.43057 0.00275 1 632 147 147 VAL C C 177.21579 0 1 633 147 147 VAL CA C 67.57131 0 1 634 147 147 VAL CB C 31.7485 0 1 635 147 147 VAL N N 120.14999 0.04325 1 636 148 148 GLU H H 9.33343 0.02402 1 637 148 148 GLU C C 177.48752 0 1 638 148 148 GLU CA C 60.91298 0 1 639 148 148 GLU CB C 31.64068 0 1 640 148 148 GLU N N 121.13402 0.01915 1 641 149 149 SER H H 8.3451 0.00955 1 642 149 149 SER C C 177.1552 0 1 643 149 149 SER CA C 62.76555 0 1 644 149 149 SER CB C 64.39951 0 1 645 149 149 SER N N 112.33041 0.0619 1 646 150 150 TYR H H 7.7787 0.00297 1 647 150 150 TYR C C 178.27224 0 1 648 150 150 TYR CA C 62.3505 0 1 649 150 150 TYR CB C 39.36542 0 1 650 150 150 TYR N N 123.27057 0.06496 1 651 151 151 LEU H H 8.82427 0.03146 1 652 151 151 LEU C C 179.86799 0 1 653 151 151 LEU CA C 57.41252 0 1 654 151 151 LEU CB C 41.30556 0 1 655 151 151 LEU N N 120.36953 0.01669 1 656 152 152 LEU H H 8.30575 0.00359 1 657 152 152 LEU C C 178.52943 0 1 658 152 152 LEU CA C 57.12054 0 1 659 152 152 LEU CB C 42.18548 0 1 660 152 152 LEU N N 119.30834 0.07252 1 661 153 153 ALA H H 7.33703 0.01942 1 662 153 153 ALA C C 177.03667 0 1 663 153 153 ALA CA C 52.89543 0 1 664 153 153 ALA CB C 19.16028 0 1 665 153 153 ALA N N 119.7388 0.11161 1 666 154 154 HIS H H 7.52375 0.00845 1 667 154 154 HIS C C 175.2903 0 1 668 154 154 HIS CA C 54.10503 0 1 669 154 154 HIS CB C 27.79464 0 1 670 154 154 HIS N N 118.53577 0.02794 1 671 155 155 SER H H 8.39777 0.02642 1 672 155 155 SER C C 174.04467 0 1 673 155 155 SER CA C 61.28793 0 1 674 155 155 SER CB C 63.1428 0 1 675 155 155 SER N N 117.48907 0.04184 1 676 156 156 ASP H H 8.72837 0.00269 1 677 156 156 ASP C C 176.19408 0 1 678 156 156 ASP CA C 53.75538 0 1 679 156 156 ASP CB C 40.62882 0 1 680 156 156 ASP N N 117.35264 0.01281 1 681 157 157 ALA H H 7.52185 0.00117 1 682 157 157 ALA C C 177.80566 0 1 683 157 157 ALA CA C 52.61528 0 1 684 157 157 ALA CB C 20.01986 0 1 685 157 157 ALA N N 124.06566 0.02337 1 686 158 158 TYR H H 8.71752 0.03046 1 687 158 158 TYR C C 173.3261 0 1 688 158 158 TYR CA C 60.15418 0 1 689 158 158 TYR CB C 35.06218 0 1 690 158 158 TYR N N 117.96104 0.21954 1 691 159 159 ASN H H 7.6522 0.00226 1 692 159 159 ASN CA C 54.36362 0 1 693 159 159 ASN CB C 40.60554 0 1 694 159 159 ASN N N 121.19848 0.00387 1 stop_ save_