data_18993 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignment of Alt a 1, the major allergen of Alternaria alternata ; _BMRB_accession_number 18993 _BMRB_flat_file_name bmr18993.str _Entry_type original _Submission_date 2013-01-31 _Accession_date 2013-01-31 _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 Wagner Gabriel E. . 2 Zangger Klaus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 379 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-02-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone resonance assignment of Alt a 1, a unique -barrel protein and the major allergen of Alternaria alternata.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23715812 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wagner Gabriel E. . 2 Gutfreund Sandra . . 3 Fauland Kerstin . . 4 Keller Walter . . 5 Valenta Rudolf . . 6 Zangger Klaus . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alt_a_1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alt_a_1 $Alt_a_1 stop_ _System_molecular_weight 29184 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alt_a_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alt_a_1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MDTASCPVTTEGDYVWKISE FYGRKPEGTYYNSLGFNIKA TNGGTLDFTCSAQADKLEDH KWYSCGENSFMDFSFDSDRS GLLLKQKVSDDITYVATATL PNYCRAGGNGPKDFVCQGVA DAYITLVTLPKSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 25 MET 2 26 ASP 3 27 THR 4 28 ALA 5 29 SER 6 30 CYS 7 31 PRO 8 32 VAL 9 33 THR 10 34 THR 11 35 GLU 12 36 GLY 13 37 ASP 14 38 TYR 15 39 VAL 16 40 TRP 17 41 LYS 18 42 ILE 19 43 SER 20 44 GLU 21 45 PHE 22 46 TYR 23 47 GLY 24 48 ARG 25 49 LYS 26 50 PRO 27 51 GLU 28 52 GLY 29 53 THR 30 54 TYR 31 55 TYR 32 56 ASN 33 57 SER 34 58 LEU 35 59 GLY 36 60 PHE 37 61 ASN 38 62 ILE 39 63 LYS 40 64 ALA 41 65 THR 42 66 ASN 43 67 GLY 44 68 GLY 45 69 THR 46 70 LEU 47 71 ASP 48 72 PHE 49 73 THR 50 74 CYS 51 75 SER 52 76 ALA 53 77 GLN 54 78 ALA 55 79 ASP 56 80 LYS 57 81 LEU 58 82 GLU 59 83 ASP 60 84 HIS 61 85 LYS 62 86 TRP 63 87 TYR 64 88 SER 65 89 CYS 66 90 GLY 67 91 GLU 68 92 ASN 69 93 SER 70 94 PHE 71 95 MET 72 96 ASP 73 97 PHE 74 98 SER 75 99 PHE 76 100 ASP 77 101 SER 78 102 ASP 79 103 ARG 80 104 SER 81 105 GLY 82 106 LEU 83 107 LEU 84 108 LEU 85 109 LYS 86 110 GLN 87 111 LYS 88 112 VAL 89 113 SER 90 114 ASP 91 115 ASP 92 116 ILE 93 117 THR 94 118 TYR 95 119 VAL 96 120 ALA 97 121 THR 98 122 ALA 99 123 THR 100 124 LEU 101 125 PRO 102 126 ASN 103 127 TYR 104 128 CYS 105 129 ARG 106 130 ALA 107 131 GLY 108 132 GLY 109 133 ASN 110 134 GLY 111 135 PRO 112 136 LYS 113 137 ASP 114 138 PHE 115 139 VAL 116 140 CYS 117 141 GLN 118 142 GLY 119 143 VAL 120 144 ALA 121 145 ASP 122 146 ALA 123 147 TYR 124 148 ILE 125 149 THR 126 150 LEU 127 151 VAL 128 152 THR 129 153 LEU 130 154 PRO 131 155 LYS 132 156 SER 133 157 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 3V0R "Crystal Structure Of Alternaria Alternata Allergen Alt A 1" 100.00 133 100.00 100.00 5.24e-93 PDB 4AUD "Crystal Structure Of Alternaria Alternata Major Allergen Alt A 1" 96.99 130 96.90 97.67 3.14e-86 EMBL CBK55527 "major allergen alt a1 [Alternaria alternata]" 71.43 95 100.00 100.00 2.55e-63 EMBL CBK55528 "major allergen alt a1, partial [Alternaria alternata]" 71.43 95 100.00 100.00 2.55e-63 EMBL CBK55529 "major allergen alt a1 [Alternaria arborescens]" 71.43 95 100.00 100.00 2.55e-63 EMBL CBK55535 "major allergen alt a1 [Alternaria porri]" 71.43 95 97.89 97.89 1.15e-61 EMBL CBK55538 "major allergen alt a1 [Alternaria tenuissima]" 71.43 95 100.00 100.00 2.55e-63 GB AAB40400 "allergen Alt a I subunit [Alternaria alternata]" 100.00 157 99.25 99.25 9.24e-93 GB AAB47552 "major allergen Alt a 1 subunit [Alternaria alternata]" 100.00 157 99.25 99.25 9.24e-93 GB AAM90320 "Alt a 1 [Alternaria alternata]" 100.00 157 99.25 99.25 9.24e-93 GB AAS75297 "major allergen Alt a 1 subunit [Alternaria alternata]" 100.00 157 97.74 98.50 3.66e-91 GB AAT66592 "major allergen alt a1, partial [Alternaria alternata]" 90.23 137 99.17 99.17 6.83e-83 SP P79085 "RecName: Full=Major allergen Alt a 1; AltName: Allergen=Alt a 1; Flags: Precursor [Alternaria alternata]" 100.00 157 99.25 99.25 9.24e-93 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Alt_a_1 Ascomycetes 5599 Eukaryota Fungi Alternaria alternata 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 $Alt_a_1 'obtained from a collaborator' . Escherichia coli BL21 pET27b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Alt_a_1 . uM 200 400 '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' 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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 6.5 . 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 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 HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' 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 Alt_a_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 26 2 ASP C C 176.352 0.000 1 2 26 2 ASP CA C 54.36 0.102 1 3 26 2 ASP CB C 41.653 0.000 1 4 27 3 THR H H 8.293 0.003 1 5 27 3 THR C C 174.848 0.007 1 6 27 3 THR CA C 62.495 0.096 1 7 27 3 THR CB C 69.457 0.023 1 8 27 3 THR N N 115.466 0.009 1 9 28 4 ALA H H 8.353 0.003 1 10 28 4 ALA C C 177.972 0.008 1 11 28 4 ALA CA C 53.275 0.045 1 12 28 4 ALA CB C 19.087 0.007 1 13 28 4 ALA N N 125.834 0.012 1 14 29 5 SER H H 8.082 0.003 1 15 29 5 SER C C 174.308 0.012 1 16 29 5 SER CA C 58.377 0.049 1 17 29 5 SER CB C 63.945 0.005 1 18 29 5 SER N N 113.641 0.014 1 19 30 6 CYS H H 8.431 0.003 1 20 30 6 CYS CA C 52.959 0.000 1 21 30 6 CYS CB C 39.169 0.000 1 22 30 6 CYS N N 121.212 0.043 1 23 31 7 PRO C C 173.212 0.000 1 24 31 7 PRO CA C 62.901 0.029 1 25 31 7 PRO CB C 28.317 0.000 1 26 32 8 VAL H H 8.049 0.002 1 27 32 8 VAL C C 172.926 0.018 1 28 32 8 VAL CA C 60.898 0.069 1 29 32 8 VAL CB C 34.146 0.016 1 30 32 8 VAL N N 120.175 0.005 1 31 33 9 THR H H 7.641 0.004 1 32 33 9 THR C C 174.212 0.012 1 33 33 9 THR CA C 63.309 0.08 1 34 33 9 THR CB C 69.239 0.032 1 35 33 9 THR N N 125.296 0.026 1 36 34 10 THR H H 8.315 0.002 1 37 34 10 THR C C 173.099 0.007 1 38 34 10 THR CA C 60.455 0.083 1 39 34 10 THR CB C 69.289 0.009 1 40 34 10 THR N N 114.143 0.014 1 41 35 11 GLU H H 6.985 0.004 1 42 35 11 GLU C C 175.069 0.009 1 43 35 11 GLU CA C 54.876 0.077 1 44 35 11 GLU CB C 33.414 0.027 1 45 35 11 GLU N N 117.494 0.012 1 46 36 12 GLY H H 7.959 0.004 1 47 36 12 GLY C C 173.508 0.019 1 48 36 12 GLY CA C 45.342 0.022 1 49 36 12 GLY N N 109.825 0.041 1 50 37 13 ASP H H 8.728 0.002 1 51 37 13 ASP C C 175.948 0.003 1 52 37 13 ASP CA C 57.384 0.009 1 53 37 13 ASP CB C 40.482 0.033 1 54 37 13 ASP N N 122.57 0.026 1 55 38 14 TYR H H 8.66 0.003 1 56 38 14 TYR C C 171.9 0.009 1 57 38 14 TYR CA C 56.52 0.025 1 58 38 14 TYR CB C 37.91 0.012 1 59 38 14 TYR N N 116.66 0.012 1 60 39 15 VAL H H 6.668 0.004 1 61 39 15 VAL C C 175.775 0.003 1 62 39 15 VAL CA C 59.941 0.054 1 63 39 15 VAL CB C 33.373 0.000 1 64 39 15 VAL N N 119.268 0.01 1 65 40 16 TRP H H 8.544 0.004 1 66 40 16 TRP C C 174.427 0.003 1 67 40 16 TRP CA C 52.498 0.006 1 68 40 16 TRP CB C 33.035 0.035 1 69 40 16 TRP N N 127.34 0.035 1 70 41 17 LYS H H 9.199 0.003 1 71 41 17 LYS C C 175.595 0.002 1 72 41 17 LYS CA C 55.022 0.051 1 73 41 17 LYS CB C 35.138 0.025 1 74 41 17 LYS N N 122.098 0.019 1 75 42 18 ILE H H 9.554 0.003 1 76 42 18 ILE C C 174.972 0.018 1 77 42 18 ILE CA C 57.754 0.076 1 78 42 18 ILE CB C 36.808 0.03 1 79 42 18 ILE N N 130.41 0.024 1 80 43 19 SER H H 8.842 0.005 1 81 43 19 SER C C 172.738 0.02 1 82 43 19 SER CA C 57.145 0.006 1 83 43 19 SER CB C 67.23 0.009 1 84 43 19 SER N N 118.94 0.017 1 85 44 20 GLU H H 8.54 0.002 1 86 44 20 GLU C C 175.686 0.006 1 87 44 20 GLU CA C 56.797 0.077 1 88 44 20 GLU CB C 26.951 0.033 1 89 44 20 GLU N N 112.672 0.046 1 90 45 21 PHE H H 9.013 0.005 1 91 45 21 PHE C C 175.984 0.014 1 92 45 21 PHE CA C 59.239 0.075 1 93 45 21 PHE CB C 39.173 0.000 1 94 45 21 PHE N N 117.86 0.011 1 95 46 22 TYR H H 8.462 0.003 1 96 46 22 TYR C C 172.465 0.000 1 97 46 22 TYR CA C 56.847 0.078 1 98 46 22 TYR CB C 41.859 0.028 1 99 46 22 TYR N N 131.499 0.032 1 100 47 23 GLY H H 7.935 0.002 1 101 47 23 GLY C C 171.015 0.02 1 102 47 23 GLY CA C 45.445 0.022 1 103 47 23 GLY N N 109.582 0.036 1 104 48 24 ARG H H 8.337 0.004 1 105 48 24 ARG C C 174.108 0.022 1 106 48 24 ARG CA C 54.379 0.015 1 107 48 24 ARG CB C 34.089 0.000 1 108 48 24 ARG N N 123.975 0.028 1 109 49 25 LYS H H 9.015 0.004 1 110 49 25 LYS C C 175.1 0.000 1 111 49 25 LYS CA C 51.796 0.037 1 112 49 25 LYS CB C 34.427 0.000 1 113 49 25 LYS N N 125.606 0.025 1 114 50 26 PRO C C 176.492 0.000 1 115 50 26 PRO CA C 64.746 0.016 1 116 50 26 PRO CB C 32.158 0.000 1 117 51 27 GLU H H 8.368 0.002 1 118 51 27 GLU C C 177.372 0.007 1 119 51 27 GLU CA C 54.629 0.038 1 120 51 27 GLU CB C 30.711 0.03 1 121 51 27 GLU N N 115.143 0.029 1 122 52 28 GLY H H 7.237 0.003 1 123 52 28 GLY C C 173.947 0.02 1 124 52 28 GLY CA C 47.009 0.027 1 125 52 28 GLY N N 107.665 0.017 1 126 53 29 THR H H 8 0.011 1 127 53 29 THR C C 173.066 0.01 1 128 53 29 THR CA C 59.569 0.051 1 129 53 29 THR CB C 69.182 0.026 1 130 53 29 THR N N 113.276 0.055 1 131 54 30 TYR H H 8.225 0.003 1 132 54 30 TYR C C 176.28 0.005 1 133 54 30 TYR CA C 56.264 0.078 1 134 54 30 TYR CB C 38.645 0.151 1 135 54 30 TYR N N 120.213 0.021 1 136 55 31 TYR H H 9.38 0.004 1 137 55 31 TYR C C 177.57 0.01 1 138 55 31 TYR CA C 58.021 0.049 1 139 55 31 TYR CB C 40.381 0.000 1 140 55 31 TYR N N 119.646 0.025 1 141 56 32 ASN H H 9.344 0.005 1 142 56 32 ASN C C 175.026 0.003 1 143 56 32 ASN CA C 52.163 0.07 1 144 56 32 ASN CB C 40.113 0.073 1 145 56 32 ASN N N 118.448 0.022 1 146 57 33 SER H H 7.419 0.004 1 147 57 33 SER C C 173.044 0.008 1 148 57 33 SER CA C 57.413 0.007 1 149 57 33 SER CB C 64.765 0.021 1 150 57 33 SER N N 114.702 0.033 1 151 58 34 LEU H H 8.399 0.003 1 152 58 34 LEU C C 175.129 0.028 1 153 58 34 LEU CA C 54.502 0.063 1 154 58 34 LEU CB C 48.731 0.028 1 155 58 34 LEU N N 127.314 0.019 1 156 59 35 GLY H H 8.149 0.002 1 157 59 35 GLY C C 170.672 0.046 1 158 59 35 GLY CA C 45.86 0.103 1 159 59 35 GLY N N 108.835 0.024 1 160 60 36 PHE H H 7.634 0.004 1 161 60 36 PHE C C 171.77 0.000 1 162 60 36 PHE CA C 56.869 0.000 1 163 60 36 PHE CB C 38.428 0.000 1 164 60 36 PHE N N 111.503 0.041 1 165 61 37 ASN H H 9.312 0.004 1 166 61 37 ASN C C 172.918 0.014 1 167 61 37 ASN CA C 52.932 0.065 1 168 61 37 ASN CB C 42.149 0.000 1 169 61 37 ASN N N 119.002 0.017 1 170 62 38 ILE H H 8.865 0.004 1 171 62 38 ILE C C 174.314 0.003 1 172 62 38 ILE CA C 60.59 0.037 1 173 62 38 ILE CB C 41.032 0.000 1 174 62 38 ILE N N 123.866 0.051 1 175 63 39 LYS H H 8.534 0.003 1 176 63 39 LYS C C 176.022 0.008 1 177 63 39 LYS CA C 54.193 0.011 1 178 63 39 LYS CB C 38.554 0.048 1 179 63 39 LYS N N 123.848 0.044 1 180 64 40 ALA H H 7.27 0.003 1 181 64 40 ALA C C 178.373 0.000 1 182 64 40 ALA CA C 52.36 0.034 1 183 64 40 ALA CB C 19.532 0.008 1 184 64 40 ALA N N 121.718 0.024 1 185 65 41 THR H H 9.154 0.004 1 186 65 41 THR C C 175.922 0.002 1 187 65 41 THR CA C 62.41 0.007 1 188 65 41 THR CB C 70.974 0.043 1 189 65 41 THR N N 109.365 0.028 1 190 66 42 ASN H H 8.379 0.004 1 191 66 42 ASN C C 176.363 0.007 1 192 66 42 ASN CA C 52.351 0.063 1 193 66 42 ASN CB C 38.783 0.029 1 194 66 42 ASN N N 121.435 0.016 1 195 67 43 GLY H H 8.511 0.003 1 196 67 43 GLY C C 175.473 0.013 1 197 67 43 GLY CA C 45.092 0.084 1 198 67 43 GLY N N 109.196 0.03 1 199 68 44 GLY H H 7.819 0.006 1 200 68 44 GLY C C 174.255 0.016 1 201 68 44 GLY CA C 44.726 0.009 1 202 68 44 GLY N N 106.598 0.011 1 203 69 45 THR H H 8.09 0.003 1 204 69 45 THR C C 175.367 0.015 1 205 69 45 THR CA C 62.261 0.009 1 206 69 45 THR CB C 69.608 0.018 1 207 69 45 THR N N 109.137 0.025 1 208 70 46 LEU H H 7.458 0.002 1 209 70 46 LEU C C 176.394 0.001 1 210 70 46 LEU CA C 57.329 0.117 1 211 70 46 LEU CB C 42.147 0.015 1 212 70 46 LEU N N 124.463 0.016 1 213 71 47 ASP H H 8.139 0.003 1 214 71 47 ASP C C 174.908 0.011 1 215 71 47 ASP CA C 54.076 0.066 1 216 71 47 ASP CB C 39.996 0.009 1 217 71 47 ASP N N 128.292 0.026 1 218 72 48 PHE H H 9.122 0.003 1 219 72 48 PHE C C 173.131 0.001 1 220 72 48 PHE CA C 56.559 0.025 1 221 72 48 PHE CB C 42.98 0.027 1 222 72 48 PHE N N 124.7 0.028 1 223 73 49 THR H H 8.222 0.002 1 224 73 49 THR C C 172.213 0.012 1 225 73 49 THR CA C 61.807 0.017 1 226 73 49 THR CB C 69.865 0.024 1 227 73 49 THR N N 122.109 0.036 1 228 74 50 CYS H H 8.207 0.004 1 229 74 50 CYS C C 172.278 0.000 1 230 74 50 CYS CA C 55.733 0.066 1 231 74 50 CYS CB C 46.795 0.082 1 232 74 50 CYS N N 128.739 0.056 1 233 75 51 SER H H 8.056 0.003 1 234 75 51 SER C C 172.086 0.014 1 235 75 51 SER CA C 57.221 0.008 1 236 75 51 SER CB C 66.289 0.008 1 237 75 51 SER N N 118.64 0.011 1 238 76 52 ALA H H 8.889 0.004 1 239 76 52 ALA C C 175.395 0.005 1 240 76 52 ALA CA C 51.668 0.02 1 241 76 52 ALA CB C 23.044 0.019 1 242 76 52 ALA N N 122.166 0.032 1 243 77 53 GLN H H 8.2 0.002 1 244 77 53 GLN C C 173.953 0.014 1 245 77 53 GLN CA C 55.187 0.032 1 246 77 53 GLN CB C 31.958 0.018 1 247 77 53 GLN N N 116.897 0.018 1 248 78 54 ALA H H 8.389 0.003 1 249 78 54 ALA C C 175.457 0.009 1 250 78 54 ALA CA C 51.549 0.077 1 251 78 54 ALA CB C 21.901 0.006 1 252 78 54 ALA N N 123.326 0.028 1 253 79 55 ASP H H 8.472 0.003 1 254 79 55 ASP C C 177.426 0.008 1 255 79 55 ASP CA C 57.73 0.029 1 256 79 55 ASP CB C 39.58 0.001 1 257 79 55 ASP N N 118.659 0.023 1 258 80 56 LYS H H 7.38 0.002 1 259 80 56 LYS C C 175.249 0.01 1 260 80 56 LYS CA C 56.993 0.066 1 261 80 56 LYS CB C 35.203 0.009 1 262 80 56 LYS N N 113.942 0.016 1 263 81 57 LEU H H 8.697 0.003 1 264 81 57 LEU C C 177.079 0.018 1 265 81 57 LEU CA C 54.108 0.012 1 266 81 57 LEU CB C 41.641 0.01 1 267 81 57 LEU N N 125.025 0.039 1 268 82 58 GLU H H 8.788 0.002 1 269 82 58 GLU C C 176.399 0.009 1 270 82 58 GLU CA C 54.832 0.021 1 271 82 58 GLU CB C 32.336 0.002 1 272 82 58 GLU N N 122.853 0.026 1 273 83 59 ASP H H 8.431 0.002 1 274 83 59 ASP C C 176.404 0.000 1 275 83 59 ASP CA C 53.497 0.007 1 276 83 59 ASP CB C 41.689 0.019 1 277 83 59 ASP N N 121.327 0.039 1 278 84 60 HIS H H 8.151 0.003 1 279 84 60 HIS C C 172.57 0.019 1 280 84 60 HIS CA C 53.163 0.064 1 281 84 60 HIS CB C 25.993 0.016 1 282 84 60 HIS N N 112.606 0.031 1 283 85 61 LYS H H 7.9 0.002 1 284 85 61 LYS C C 174.152 0.011 1 285 85 61 LYS CA C 55.242 0.056 1 286 85 61 LYS CB C 36.466 0.015 1 287 85 61 LYS N N 120.656 0.014 1 288 86 62 TRP H H 7.882 0.003 1 289 86 62 TRP C C 176.494 0.009 1 290 86 62 TRP CA C 56.905 0.047 1 291 86 62 TRP CB C 30.753 0.014 1 292 86 62 TRP N N 122.348 0.022 1 293 87 63 TYR H H 9.856 0.005 1 294 87 63 TYR C C 174.842 0.006 1 295 87 63 TYR CA C 58.033 0.014 1 296 87 63 TYR CB C 41.59 0.063 1 297 87 63 TYR N N 123.184 0.021 1 298 88 64 SER H H 8.513 0.003 1 299 88 64 SER C C 177.215 0.016 1 300 88 64 SER CA C 57.911 0.041 1 301 88 64 SER CB C 64.337 0.008 1 302 88 64 SER N N 114.189 0.02 1 303 89 65 CYS H H 8.716 0.003 1 304 89 65 CYS C C 175.427 0.000 1 305 89 65 CYS CA C 56.597 0.01 1 306 89 65 CYS N N 121.843 0.044 1 307 90 66 GLY H H 8.488 0.002 1 308 90 66 GLY C C 174.374 0.012 1 309 90 66 GLY CA C 44.868 0.01 1 310 90 66 GLY N N 107.103 0.018 1 311 91 67 GLU H H 8.842 0.003 1 312 91 67 GLU C C 177.143 0.008 1 313 91 67 GLU CA C 58.147 0.007 1 314 91 67 GLU CB C 29.431 0.001 1 315 91 67 GLU N N 123.359 0.018 1 316 92 68 ASN H H 8.808 0.003 1 317 92 68 ASN C C 173.876 0.02 1 318 92 68 ASN CA C 54.199 0.012 1 319 92 68 ASN CB C 37.78 0.023 1 320 92 68 ASN N N 118.378 0.013 1 321 93 69 SER H H 7.782 0.003 1 322 93 69 SER C C 175.19 0.019 1 323 93 69 SER CA C 59.665 0.065 1 324 93 69 SER CB C 65.029 0.000 1 325 93 69 SER N N 112.587 0.031 1 326 94 70 PHE H H 8.297 0.002 1 327 94 70 PHE C C 173.926 0.018 1 328 94 70 PHE CA C 58.993 0.025 1 329 94 70 PHE CB C 37.008 0.000 1 330 94 70 PHE N N 119.016 0.03 1 331 95 71 MET H H 7.796 0.003 1 332 95 71 MET C C 174.419 0.000 1 333 95 71 MET CA C 54.62 0.071 1 334 95 71 MET CB C 37.44 0.051 1 335 95 71 MET N N 117.233 0.024 1 336 96 72 ASP H H 8.955 0.002 1 337 96 72 ASP C C 173.899 0.000 1 338 96 72 ASP CA C 52.808 0.086 1 339 96 72 ASP CB C 46.995 0.017 1 340 96 72 ASP N N 123.206 0.037 1 341 97 73 PHE H H 10.219 0.004 1 342 97 73 PHE C C 171.669 0.009 1 343 97 73 PHE CA C 55.777 0.011 1 344 97 73 PHE CB C 44.031 0.019 1 345 97 73 PHE N N 118.109 0.013 1 346 98 74 SER H H 9.803 0.004 1 347 98 74 SER C C 172.106 0.012 1 348 98 74 SER CA C 56.678 0.014 1 349 98 74 SER CB C 65.04 0.009 1 350 98 74 SER N N 116.963 0.045 1 351 99 75 PHE H H 9.566 0.004 1 352 99 75 PHE C C 173.702 0.006 1 353 99 75 PHE CA C 56.277 0.073 1 354 99 75 PHE CB C 46.431 0.028 1 355 99 75 PHE N N 128.994 0.033 1 356 100 76 ASP H H 8.543 0.004 1 357 100 76 ASP C C 177.457 0.000 1 358 100 76 ASP CA C 52.187 0.008 1 359 100 76 ASP CB C 41.5 0.001 1 360 100 76 ASP N N 124.694 0.041 1 361 101 77 SER H H 8.995 0.003 1 362 101 77 SER C C 176.165 0.000 1 363 101 77 SER CA C 62.026 0.015 1 364 101 77 SER N N 121.353 0.025 1 365 102 78 ASP H H 8.824 0.003 1 366 102 78 ASP C C 176.684 0.02 1 367 102 78 ASP CA C 56.238 0.074 1 368 102 78 ASP CB C 38.641 0.029 1 369 102 78 ASP N N 123.532 0.037 1 370 103 79 ARG H H 7.848 0.004 1 371 103 79 ARG C C 174.621 0.012 1 372 103 79 ARG CA C 53.404 0.019 1 373 103 79 ARG CB C 30.979 0.003 1 374 103 79 ARG N N 117.839 0.025 1 375 104 80 SER H H 7.414 0.006 1 376 104 80 SER C C 171.973 0.000 1 377 104 80 SER CA C 59.333 0.024 1 378 104 80 SER CB C 61.058 0.011 1 379 104 80 SER N N 115.921 0.031 1 380 105 81 GLY H H 7.446 0.003 1 381 105 81 GLY C C 168.831 0.011 1 382 105 81 GLY CA C 44.859 0.051 1 383 105 81 GLY N N 103.437 0.016 1 384 106 82 LEU H H 8.789 0.004 1 385 106 82 LEU C C 173.734 0.016 1 386 106 82 LEU CA C 53.421 0.008 1 387 106 82 LEU CB C 46.414 0.043 1 388 106 82 LEU N N 125.634 0.026 1 389 107 83 LEU H H 9.009 0.004 1 390 107 83 LEU C C 173.842 0.015 1 391 107 83 LEU CA C 53.457 0.02 1 392 107 83 LEU CB C 44.571 0.003 1 393 107 83 LEU N N 128.912 0.049 1 394 108 84 LEU H H 9.298 0.003 1 395 108 84 LEU C C 174.512 0.001 1 396 108 84 LEU CA C 53.361 0.017 1 397 108 84 LEU CB C 47.508 0.012 1 398 108 84 LEU N N 127.479 0.047 1 399 109 85 LYS H H 9.311 0.003 1 400 109 85 LYS C C 174.373 0.000 1 401 109 85 LYS CA C 54.439 0.06 1 402 109 85 LYS CB C 36.753 0.037 1 403 109 85 LYS N N 123.454 0.028 1 404 110 86 GLN H H 9.281 0.002 1 405 110 86 GLN C C 174.54 0.062 1 406 110 86 GLN CA C 54.159 0.037 1 407 110 86 GLN CB C 31.854 0.000 1 408 110 86 GLN N N 126.37 0.03 1 409 111 87 LYS H H 8.73 0.003 1 410 111 87 LYS C C 175.396 0.013 1 411 111 87 LYS CA C 56.026 0.007 1 412 111 87 LYS CB C 31.851 0.000 1 413 111 87 LYS N N 129.818 0.038 1 414 112 88 VAL H H 7.838 0.003 1 415 112 88 VAL C C 176.048 0.004 1 416 112 88 VAL CA C 64.573 0.045 1 417 112 88 VAL CB C 32.276 0.001 1 418 112 88 VAL N N 129.064 0.021 1 419 113 89 SER H H 8.359 0.003 1 420 113 89 SER C C 173.876 0.016 1 421 113 89 SER CA C 56.406 0.038 1 422 113 89 SER CB C 65.715 0.004 1 423 113 89 SER N N 113.381 0.013 1 424 114 90 ASP H H 8.704 0.005 1 425 114 90 ASP C C 176.176 0.002 1 426 114 90 ASP CA C 57.37 0.107 1 427 114 90 ASP CB C 40.3 0.019 1 428 114 90 ASP N N 118.199 0.059 1 429 115 91 ASP H H 7.868 0.003 1 430 115 91 ASP C C 175.207 0.005 1 431 115 91 ASP CA C 54.546 0.076 1 432 115 91 ASP CB C 43.176 0.032 1 433 115 91 ASP N N 114.207 0.012 1 434 116 92 ILE H H 7.037 0.003 1 435 116 92 ILE C C 173.614 0.011 1 436 116 92 ILE CA C 61.23 0.026 1 437 116 92 ILE CB C 40.042 0.016 1 438 116 92 ILE N N 120.412 0.014 1 439 117 93 THR H H 8.518 0.003 1 440 117 93 THR C C 172.872 0.011 1 441 117 93 THR CA C 61.529 0.055 1 442 117 93 THR CB C 71.813 0.03 1 443 117 93 THR N N 125.914 0.012 1 444 118 94 TYR H H 8.913 0.004 1 445 118 94 TYR C C 176.115 0.004 1 446 118 94 TYR CA C 52.93 0.072 1 447 118 94 TYR CB C 42.305 0.06 1 448 118 94 TYR N N 124.015 0.028 1 449 119 95 VAL H H 9.101 0.003 1 450 119 95 VAL C C 175.307 0.06 1 451 119 95 VAL CA C 58.74 0.089 1 452 119 95 VAL CB C 36.717 0.033 1 453 119 95 VAL N N 111.809 0.022 1 454 120 96 ALA H H 8.452 0.001 1 455 120 96 ALA C C 176.939 0.01 1 456 120 96 ALA CA C 51.818 0.016 1 457 120 96 ALA CB C 27.11 0.024 1 458 120 96 ALA N N 118.452 0.024 1 459 121 97 THR H H 7.38 0.003 1 460 121 97 THR C C 175.093 0.000 1 461 121 97 THR CA C 59.042 0.006 1 462 121 97 THR CB C 73.938 0.011 1 463 121 97 THR N N 105.362 0.015 1 464 122 98 ALA H H 8.531 0.002 1 465 122 98 ALA C C 176.458 0.000 1 466 122 98 ALA CA C 52.378 0.088 1 467 122 98 ALA CB C 24.071 0.007 1 468 122 98 ALA N N 119.04 0.02 1 469 123 99 THR H H 8.005 0.004 1 470 123 99 THR C C 173.702 0.006 1 471 123 99 THR CA C 64.02 0.062 1 472 123 99 THR CB C 70.103 0.03 1 473 123 99 THR N N 116.622 0.024 1 474 124 100 LEU H H 8.538 0.004 1 475 124 100 LEU C C 172.158 0.000 1 476 124 100 LEU CA C 50.312 0.089 1 477 124 100 LEU CB C 39.46 0.000 1 478 124 100 LEU N N 126.923 0.051 1 479 125 101 PRO C C 178.646 0.000 1 480 125 101 PRO CA C 62.862 0.029 1 481 125 101 PRO CB C 31.781 0.000 1 482 126 102 ASN H H 9.021 0.003 1 483 126 102 ASN C C 171.31 0.019 1 484 126 102 ASN CA C 53.512 0.026 1 485 126 102 ASN CB C 43.986 0.01 1 486 126 102 ASN N N 121.292 0.015 1 487 127 103 TYR H H 8.572 0.003 1 488 127 103 TYR C C 174.861 0.004 1 489 127 103 TYR CA C 56.359 0.046 1 490 127 103 TYR CB C 42.008 0.099 1 491 127 103 TYR N N 119.855 0.018 1 492 128 104 CYS H H 8.529 0.003 1 493 128 104 CYS C C 172.313 0.016 1 494 128 104 CYS CA C 55.109 0.06 1 495 128 104 CYS CB C 46.435 0.018 1 496 128 104 CYS N N 124.657 0.033 1 497 129 105 ARG H H 9.088 0.003 1 498 129 105 ARG C C 174.509 0.001 1 499 129 105 ARG CA C 53.536 0.036 1 500 129 105 ARG CB C 33.612 0.066 1 501 129 105 ARG N N 121.143 0.017 1 502 130 106 ALA H H 8.61 0.003 1 503 130 106 ALA C C 179.201 0.033 1 504 130 106 ALA CA C 53.245 0.047 1 505 130 106 ALA CB C 18.341 0.011 1 506 130 106 ALA N N 124.862 0.018 1 507 131 107 GLY H H 8.56 0.003 1 508 131 107 GLY C C 175.202 0.008 1 509 131 107 GLY CA C 45.35 0.017 1 510 131 107 GLY N N 109.972 0.01 1 511 132 108 GLY H H 8.304 0.003 1 512 132 108 GLY C C 175.162 0.009 1 513 132 108 GLY CA C 45.505 0.044 1 514 132 108 GLY N N 106.679 0.016 1 515 133 109 ASN H H 9.406 0.002 1 516 133 109 ASN C C 174.768 0.003 1 517 133 109 ASN CA C 52.624 0.009 1 518 133 109 ASN CB C 38.149 0.005 1 519 133 109 ASN N N 121.554 0.009 1 520 134 110 GLY H H 7.563 0.002 1 521 134 110 GLY C C 172.682 0.000 1 522 134 110 GLY CA C 44.676 0.073 1 523 134 110 GLY N N 108.23 0.012 1 524 135 111 PRO C C 177.587 0.000 1 525 135 111 PRO CA C 64.7 0.041 1 526 136 112 LYS H H 8.406 0.002 1 527 136 112 LYS C C 172.126 0.008 1 528 136 112 LYS CA C 54.722 0.046 1 529 136 112 LYS CB C 32.619 0.07 1 530 136 112 LYS N N 118.137 0.006 1 531 137 113 ASP H H 6.404 0.002 1 532 137 113 ASP C C 177.519 0.011 1 533 137 113 ASP CA C 53.663 0.056 1 534 137 113 ASP CB C 43.479 0.000 1 535 137 113 ASP N N 116.769 0.014 1 536 138 114 PHE H H 8.743 0.003 1 537 138 114 PHE C C 174.054 0.016 1 538 138 114 PHE CA C 56.62 0.051 1 539 138 114 PHE CB C 43.486 0.015 1 540 138 114 PHE N N 126.825 0.012 1 541 139 115 VAL H H 9.149 0.002 1 542 139 115 VAL C C 175.066 0.009 1 543 139 115 VAL CA C 61.247 0.034 1 544 139 115 VAL CB C 34.118 0.034 1 545 139 115 VAL N N 120.873 0.019 1 546 140 116 CYS H H 9.282 0.003 1 547 140 116 CYS C C 173.053 0.000 1 548 140 116 CYS CA C 54.9 0.014 1 549 140 116 CYS CB C 47.059 0.045 1 550 140 116 CYS N N 127.749 0.067 1 551 141 117 GLN H H 8.522 0.003 1 552 141 117 GLN C C 176.482 0.000 1 553 141 117 GLN CA C 53.968 0.075 1 554 141 117 GLN CB C 34.158 0.019 1 555 141 117 GLN N N 119.512 0.011 1 556 142 118 GLY H H 9.193 0.003 1 557 142 118 GLY C C 175.043 0.007 1 558 142 118 GLY CA C 46.042 0.01 1 559 142 118 GLY N N 110.756 0.025 1 560 143 119 VAL H H 7.966 0.004 1 561 143 119 VAL C C 174.808 0.001 1 562 143 119 VAL CA C 60.582 0.017 1 563 143 119 VAL CB C 32.527 0.023 1 564 143 119 VAL N N 114.738 0.014 1 565 144 120 ALA H H 7.327 0.003 1 566 144 120 ALA C C 175 0.022 1 567 144 120 ALA CA C 51.713 0.011 1 568 144 120 ALA CB C 22.717 0.012 1 569 144 120 ALA N N 122.123 0.011 1 570 145 121 ASP H H 8.27 0.003 1 571 145 121 ASP C C 173.492 0.012 1 572 145 121 ASP CA C 54.03 0.078 1 573 145 121 ASP CB C 41.848 0.076 1 574 145 121 ASP N N 120.905 0.009 1 575 146 122 ALA H H 8.504 0.003 1 576 146 122 ALA C C 174.802 0.015 1 577 146 122 ALA CA C 50.454 0.034 1 578 146 122 ALA CB C 23.318 0.038 1 579 146 122 ALA N N 119.508 0.023 1 580 147 123 TYR H H 9.03 0.002 1 581 147 123 TYR C C 176.232 0.002 1 582 147 123 TYR CA C 57.529 0.083 1 583 147 123 TYR CB C 41.379 0.000 1 584 147 123 TYR N N 119.21 0.018 1 585 148 124 ILE H H 9.096 0.005 1 586 148 124 ILE C C 174.159 0.005 1 587 148 124 ILE CA C 58.08 0.017 1 588 148 124 ILE CB C 41.138 0.042 1 589 148 124 ILE N N 115.819 0.026 1 590 149 125 THR H H 8.594 0.003 1 591 149 125 THR C C 173.667 0.017 1 592 149 125 THR CA C 61.683 0.048 1 593 149 125 THR CB C 70.761 0.015 1 594 149 125 THR N N 116.354 0.022 1 595 150 126 LEU H H 8.492 0.003 1 596 150 126 LEU C C 175.425 0.006 1 597 150 126 LEU CA C 54.415 0.043 1 598 150 126 LEU CB C 42.201 0.015 1 599 150 126 LEU N N 130.104 0.019 1 600 151 127 VAL H H 8.929 0.002 1 601 151 127 VAL C C 174.364 0.006 1 602 151 127 VAL CA C 61.526 0.06 1 603 151 127 VAL CB C 35.194 0.009 1 604 151 127 VAL N N 123.133 0.057 1 605 152 128 THR H H 9.126 0.004 1 606 152 128 THR C C 173.52 0.000 1 607 152 128 THR CA C 65.247 0.076 1 608 152 128 THR CB C 67.96 0.011 1 609 152 128 THR N N 124.11 0.044 1 610 153 129 LEU H H 8.711 0.004 1 611 153 129 LEU C C 174.072 0.000 1 612 153 129 LEU CA C 51.886 0.021 1 613 153 129 LEU CB C 43.875 0.000 1 614 153 129 LEU N N 129.532 0.021 1 615 154 130 PRO C C 176.798 0.000 1 616 154 130 PRO CA C 63.073 0.022 1 617 154 130 PRO CB C 32.946 0.000 1 618 155 131 LYS H H 8.544 0.002 1 619 155 131 LYS C C 177.028 0.03 1 620 155 131 LYS CA C 56.991 0.055 1 621 155 131 LYS CB C 33.046 0.000 1 622 155 131 LYS N N 123.357 0.013 1 623 156 132 SER H H 8.322 0.003 1 624 156 132 SER C C 173.62 0.021 1 625 156 132 SER CA C 58.381 0.039 1 626 156 132 SER CB C 64.231 0.000 1 627 156 132 SER N N 117.044 0.008 1 628 157 133 SER H H 8.007 0.003 1 629 157 133 SER CA C 60.234 0.000 1 630 157 133 SER CB C 64.679 0.000 1 631 157 133 SER N N 122.978 0.008 1 stop_ save_