data_50274 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Orb2A Prion Like Domain ; _BMRB_accession_number 50274 _BMRB_flat_file_name bmr50274.str _Entry_type original _Submission_date 2020-05-15 _Accession_date 2020-05-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Chemical shifts of residues 1-88 of the Orb2A protein, whose functional amyloid formation is implicated in memory consolidation. Two sets of chemical shifts, obtained at pH 4 and pH 7, respectively, and 25oC are reported. Two extra residues Gly1-Ser2, resulting from cloning and tag-cleavage, are present at the N-terminus. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents Douglas V. . 2 Oroz Javier . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 254 "13C chemical shifts" 485 "15N chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-21 original BMRB . stop_ _Original_release_date 2020-05-15 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; pH Changes Trigger Structural Transitions in Drosophila Orb2A PLD Relevant for Functional Aggregation in Memory Consolidation ; _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 Oroz Javier . . 2 'Sousa Felix' Sara . . 3 Cabrito Eurico . . 4 Laurents Douglas V. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 . loop_ _Keyword 'memory consolidation, functional amyloids' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Orb2A PLD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Orb2A PLD' $entity_1 stop_ _System_molecular_weight 10081 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10081 _Mol_thiol_state 'all free' loop_ _Biological_function 'Functional amyloid formation linked to memory consolidation in Drosophila' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSMYNKFVNFICGGLPNLNL NKPPQLHQQQHQQQHQQHQQ HQQQQQLHQHQQQLSPNLSA LHHHHQQQQQLRESGGSHSP SSPGGGGGGS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 TYR 5 ASN 6 LYS 7 PHE 8 VAL 9 ASN 10 PHE 11 ILE 12 CYS 13 GLY 14 GLY 15 LEU 16 PRO 17 ASN 18 LEU 19 ASN 20 LEU 21 ASN 22 LYS 23 PRO 24 PRO 25 GLN 26 LEU 27 HIS 28 GLN 29 GLN 30 GLN 31 HIS 32 GLN 33 GLN 34 GLN 35 HIS 36 GLN 37 GLN 38 HIS 39 GLN 40 GLN 41 HIS 42 GLN 43 GLN 44 GLN 45 GLN 46 GLN 47 LEU 48 HIS 49 GLN 50 HIS 51 GLN 52 GLN 53 GLN 54 LEU 55 SER 56 PRO 57 ASN 58 LEU 59 SER 60 ALA 61 LEU 62 HIS 63 HIS 64 HIS 65 HIS 66 GLN 67 GLN 68 GLN 69 GLN 70 GLN 71 LEU 72 ARG 73 GLU 74 SER 75 GLY 76 GLY 77 SER 78 HIS 79 SER 80 PRO 81 SER 82 SER 83 PRO 84 GLY 85 GLY 86 GLY 87 GLY 88 GLY 89 GLY 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 'NCBI Reference Sequence' NP_729429.1 'orb2, isoform A [Drosophila melanogaster]' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid ??? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM 13C,15N Orb2A PLD, with 1 mM deuterated acetic acid, pH 4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM '[U-98% 13C; U-98% 15N]' DSS 50 uM 'natural abundance' D2O 10 % 'natural abundance' 'acetic acid' 1.0 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8 mM 13C,15N Orb2A PLD, with PBS, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM '[U-98% 13C; U-98% 15N]' DSS 50 uM 'natural abundance' D2O 10 % 'natural abundance' 'acetic acid' 1.0 mM [U-2H] 'sodium hydrogen phosphate' 25 mM 'natural abundance' 'sodium dihydrogen phosphate' 25 mM 'natural abundance' TCEP 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 'NMRFAM version 1.4' loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS+ _Version . loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '800 MHz in 1H' save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_CON_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_3D_CBCACON_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACON' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_hacacoNcaNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacacoNcaNCO' _Sample_label $sample_1 save_ save_3D_hacaCOncaNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacaCOncaNCO' _Sample_label $sample_1 save_ save_3D_HncocaNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HncocaNH' _Sample_label $sample_1 save_ save_1D_1H_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 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' 0.001 0.001 M pH 4.0 0.05 pH pressure 0.93 0.01 atm temperature 298.2 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 310 30 mM pH 7.01 0.02 pH pressure 0.93 0.01 atm temperature 298.2 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNHA' '2D CON' '3D CBCACON' '3D hacacoNcaNCO' '3D hacaCOncaNCO' '3D HncocaNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'Orb2A PLD' _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 170.178 0.02 1 2 1 1 GLY CA C 42.946 0.10 1 3 2 2 SER H H 8.664 0.01 1 4 2 2 SER HA H 4.525 0.02 1 5 2 2 SER C C 174.490 0.02 1 6 2 2 SER CA C 58.221 0.06 1 7 2 2 SER CB C 63.861 0.08 1 8 2 2 SER N N 115.615 0.02 1 9 3 3 MET H H 8.532 0.01 1 10 3 3 MET HA H 4.345 0.02 1 11 3 3 MET C C 175.810 0.02 1 12 3 3 MET CA C 55.674 0.05 1 13 3 3 MET CB C 32.275 0.08 1 14 3 3 MET N N 122.561 0.02 1 15 4 4 TYR H H 8.216 0.01 1 16 4 4 TYR HA H 4.564 0.02 1 17 4 4 TYR C C 175.330 0.02 1 18 4 4 TYR CA C 57.857 0.02 1 19 4 4 TYR CB C 38.540 0.08 1 20 4 4 TYR N N 121.228 0.02 1 21 5 5 ASN H H 8.225 0.01 1 22 5 5 ASN HA H 4.586 0.02 1 23 5 5 ASN C C 174.750 0.02 1 24 5 5 ASN CA C 52.953 0.05 1 25 5 5 ASN CB C 38.81 0.08 1 26 5 5 ASN N N 121.075 0.02 1 27 6 6 LYS H H 8.095 0.01 1 28 6 6 LYS HA H 4.168 0.02 1 29 6 6 LYS C C 176.070 0.02 1 30 6 6 LYS CA C 56.680 0.07 1 31 6 6 LYS CB C 32.800 0.08 1 32 6 6 LYS N N 121.551 0.02 1 33 7 7 PHE H H 8.187 0.01 1 34 7 7 PHE HA H 4.625 0.01 1 35 7 7 PHE C C 175.630 0.02 1 36 7 7 PHE CA C 57.740 0.04 1 37 7 7 PHE CB C 39.220 0.08 1 38 7 7 PHE N N 120.366 0.02 1 39 8 8 VAL H H 7.866 0.01 1 40 8 8 VAL HA H 4.027 0.02 1 41 8 8 VAL C C 175.180 0.02 1 42 8 8 VAL CA C 62.270 0.05 1 43 8 8 VAL CB C 32.900 0.08 1 44 8 8 VAL N N 121.406 0.02 1 45 9 9 ASN H H 8.286 0.01 1 46 9 9 ASN HA H 4.636 0.02 1 47 9 9 ASN C C 174.580 0.02 1 48 9 9 ASN CA C 53.370 0.05 1 49 9 9 ASN CB C 38.880 0.02 1 50 9 9 ASN N N 121.812 0.02 1 51 10 10 PHE H H 8.111 0.01 1 52 10 10 PHE HA H 4.617 0.02 1 53 10 10 PHE C C 175.390 0.02 1 54 10 10 PHE CA C 57.856 0.05 1 55 10 10 PHE CB C 38.320 0.08 1 56 10 10 PHE N N 121.010 0.02 1 57 11 11 ILE H H 8.088 0.01 1 58 11 11 ILE HA H 4.137 0.02 1 59 11 11 ILE C C 175.900 0.02 1 60 11 11 ILE CA C 60.975 0.02 1 61 11 11 ILE CB C 38.490 0.08 1 62 11 11 ILE N N 123.200 0.02 1 63 12 12 CYS H H 8.412 0.01 1 64 12 12 CYS HA H 4.432 0.00 1 65 12 12 CYS C C 175.000 0.02 1 66 12 12 CYS CA C 58.759 0.03 1 67 12 12 CYS CB C 27.540 0.10 1 68 12 12 CYS N N 123.569 0.02 1 69 13 13 GLY H H 8.491 0.01 1 70 13 13 GLY HA2 H 3.960 0.02 1 71 13 13 GLY HA3 H 3.960 0.02 1 72 13 13 GLY C C 174.360 0.02 1 73 13 13 GLY CA C 45.380 0.07 1 74 13 13 GLY N N 111.810 0.02 1 75 14 14 GLY H H 8.199 0.01 1 76 14 14 GLY HA2 H 3.944 0.02 1 77 14 14 GLY HA3 H 3.944 0.02 1 78 14 14 GLY C C 173.670 0.02 1 79 14 14 GLY CA C 44.991 0.02 1 80 14 14 GLY N N 108.431 0.02 1 81 15 15 LEU H H 8.085 0.01 1 82 15 15 LEU HA H 4.612 0.02 1 83 15 15 LEU C C 175.540 0.02 1 84 15 15 LEU CA C 53.151 0.02 1 85 15 15 LEU CB C 41.630 0.08 1 86 15 15 LEU N N 122.699 0.02 1 87 16 16 PRO C C 176.520 0.02 1 88 16 16 PRO CA C 63.288 0.04 1 89 16 16 PRO CB C 31.860 0.08 1 90 16 16 PRO N N 135.735 0.02 1 91 17 17 ASN H H 8.443 0.01 1 92 17 17 ASN HA H 4.675 0.02 1 93 17 17 ASN C C 175.410 0.02 1 94 17 17 ASN CA C 53.100 0.04 1 95 17 17 ASN CB C 38.521 0.08 1 96 17 17 ASN N N 118.221 0.02 1 97 18 18 LEU H H 8.267 0.01 1 98 18 18 LEU HA H 4.282 0.02 1 99 18 18 LEU C C 177.140 0.02 1 100 18 18 LEU CA C 55.350 0.04 1 101 18 18 LEU CB C 38.470 0.08 1 102 18 18 LEU N N 123.228 0.02 1 103 19 19 ASN H H 8.354 0.01 1 104 19 19 ASN HA H 4.671 0.02 1 105 19 19 ASN C C 175.200 0.02 1 106 19 19 ASN CA C 53.650 0.05 1 107 19 19 ASN CB C 38.380 0.10 1 108 19 19 ASN N N 118.760 0.02 1 109 20 20 LEU H H 8.064 0.01 1 110 20 20 LEU HA H 4.288 0.02 1 111 20 20 LEU C C 177.140 0.02 1 112 20 20 LEU CA C 55.350 0.04 1 113 20 20 LEU CB C 42.150 0.08 1 114 20 20 LEU N N 121.913 0.02 1 115 21 21 ASN H H 8.431 0.01 1 116 21 21 ASN HA H 4.682 0.02 1 117 21 21 ASN C C 174.660 0.02 1 118 21 21 ASN CA C 53.323 0.04 1 119 21 21 ASN CB C 38.490 0.10 1 120 21 21 ASN N N 118.750 0.02 1 121 22 22 LYS H H 8.110 0.01 1 122 22 22 LYS HA H 4.615 0.02 1 123 22 22 LYS C C 173.930 0.02 1 124 22 22 LYS CA C 54.290 0.02 1 125 22 22 LYS CB C 32.330 0.08 1 126 22 22 LYS N N 122.520 0.02 1 127 23 23 PRO C C 174.850 0.02 1 128 23 23 PRO CA C 61.670 0.02 1 129 23 23 PRO CB C 30.670 0.02 1 130 23 23 PRO N N 138.580 0.02 1 131 24 24 PRO C C 174.830 0.02 1 132 24 24 PRO CA C 63.090 0.05 1 133 24 24 PRO CB C 32.070 0.08 1 134 24 24 PRO N N 135.413 0.02 1 135 25 25 GLN H H 8.462 0.01 1 136 25 25 GLN HA H 4.270 0.02 1 137 25 25 GLN C C 175.860 0.02 1 138 25 25 GLN CA C 55.950 0.05 1 139 25 25 GLN CB C 29.380 0.08 1 140 25 25 GLN N N 120.583 0.02 1 141 26 26 LEU H H 8.281 0.02 1 142 26 26 LEU HA H 4.270 0.02 1 143 26 26 LEU C C 177.250 0.02 1 144 26 26 LEU CA C 55.210 0.02 1 145 26 26 LEU CB C 42.350 0.08 1 146 26 26 LEU N N 123.780 0.02 1 147 27 27 HIS H H 8.622 0.01 1 148 27 27 HIS HA H 4.703 0.02 1 149 27 27 HIS C C 174.420 0.02 1 150 27 27 HIS CA C 55.330 0.05 1 151 27 27 HIS CB C 27.750 0.08 1 152 27 27 HIS N N 119.258 0.02 1 153 28 28 GLN H H 8.484 0.01 1 154 28 28 GLN HA H 4.300 0.03 1 155 28 28 GLN C C 175.900 0.02 1 156 28 28 GLN CA C 56.110 0.04 1 157 28 28 GLN CB C 29.480 0.08 1 158 28 28 GLN N N 121.820 0.02 1 159 29 29 GLN H H 8.537 0.01 1 160 29 29 GLN HA H 4.309 0.03 1 161 29 29 GLN C C 175.880 0.02 1 162 29 29 GLN CA C 56.010 0.04 1 163 29 29 GLN CB C 29.350 0.08 1 164 29 29 GLN N N 122.070 0.02 1 165 30 30 GLN H H 8.596 0.01 1 166 30 30 GLN HA H 4.290 0.02 1 167 30 30 GLN C C 175.840 0.01 1 168 30 30 GLN CA C 55.950 0.04 1 169 30 30 GLN CB C 29.520 0.08 1 170 30 30 GLN N N 122.250 0.02 1 171 31 31 HIS H H 8.650 0.01 1 172 31 31 HIS HA H 4.707 0.02 1 173 31 31 HIS C C 174.370 0.02 1 174 31 31 HIS CA C 55.350 0.06 1 175 31 31 HIS CB C 28.830 0.08 1 176 31 31 HIS N N 119.989 0.02 1 177 32 32 GLN H H 8.538 0.01 1 178 32 32 GLN HA H 4.300 0.02 1 179 32 32 GLN C C 175.840 0.02 1 180 32 32 GLN CA C 56.100 0.10 1 181 32 32 GLN CB C 29.400 0.10 1 182 32 32 GLN N N 122.147 0.02 1 183 33 33 GLN H H 8.550 0.06 1 184 33 33 GLN HA H 4.330 0.03 1 185 33 33 GLN C C 175.900 0.15 1 186 33 33 GLN CA C 56.200 0.10 1 187 33 33 GLN CB C 29.500 0.10 1 188 33 33 GLN N N 122.200 0.40 1 189 34 34 GLN H H 8.590 0.05 1 190 34 34 GLN HA H 4.330 0.03 1 191 34 34 GLN C C 175.900 0.15 1 192 34 34 GLN CA C 56.200 0.10 1 193 34 34 GLN CB C 29.500 0.10 1 194 34 34 GLN N N 122.200 0.40 1 195 35 35 HIS H H 8.666 0.01 1 196 35 35 HIS HA H 4.707 0.02 1 197 35 35 HIS C C 174.400 0.05 1 198 35 35 HIS CA C 55.400 0.04 1 199 35 35 HIS CB C 28.850 0.08 1 200 35 35 HIS N N 120.000 0.10 1 201 36 36 GLN H H 8.550 0.01 1 202 36 36 GLN HA H 4.300 0.03 1 203 36 36 GLN C C 175.900 0.03 1 204 36 36 GLN CA C 56.050 0.10 1 205 36 36 GLN CB C 29.400 0.08 1 206 36 36 GLN N N 122.277 0.03 1 207 37 37 GLN H H 8.590 0.02 1 208 37 37 GLN HA H 4.300 0.03 1 209 37 37 GLN C C 175.900 0.03 1 210 37 37 GLN CA C 56.200 0.10 1 211 37 37 GLN CB C 29.500 0.10 1 212 37 37 GLN N N 122.250 0.03 1 213 38 38 HIS H H 8.660 0.01 1 214 38 38 HIS HA H 4.640 0.02 1 215 38 38 HIS C C 174.400 0.05 1 216 38 38 HIS CA C 55.400 0.04 1 217 38 38 HIS CB C 28.850 0.08 1 218 38 38 HIS N N 120.000 0.10 1 219 39 39 GLN H H 8.550 0.02 1 220 39 39 GLN HA H 4.300 0.03 1 221 39 39 GLN C C 175.900 0.03 1 222 39 39 GLN CA C 56.100 0.01 1 223 39 39 GLN CB C 29.400 0.01 1 224 39 39 GLN N N 122.300 0.03 1 225 40 40 GLN H H 8.590 0.02 1 226 40 40 GLN HA H 4.330 0.03 1 227 40 40 GLN C C 175.900 0.03 1 228 40 40 GLN CA C 56.200 0.01 1 229 40 40 GLN CB C 29.500 0.01 1 230 40 40 GLN N N 120.000 0.03 1 231 41 41 HIS H H 8.660 0.01 1 232 41 41 HIS HA H 4.640 0.02 1 233 41 41 HIS C C 174.400 0.05 1 234 41 41 HIS CA C 55.400 0.04 1 235 41 41 HIS CB C 28.850 0.08 1 236 41 41 HIS N N 120.000 0.10 1 237 42 42 GLN H H 8.550 0.02 1 238 42 42 GLN HA H 4.300 0.05 1 239 42 42 GLN C C 175.900 0.00 1 240 42 42 GLN CA C 56.050 0.05 1 241 42 42 GLN CB C 29.400 0.08 1 242 42 42 GLN N N 122.300 0.08 1 243 43 43 GLN H H 8.520 0.05 1 244 43 43 GLN HA H 4.330 0.03 1 245 43 43 GLN C C 175.900 0.03 1 246 43 43 GLN CA C 56.200 0.01 1 247 43 43 GLN CB C 29.500 0.01 1 248 43 43 GLN N N 120.200 0.03 1 249 44 44 GLN H H 8.520 0.05 1 250 44 44 GLN HA H 4.330 0.03 1 251 44 44 GLN C C 175.900 0.03 1 252 44 44 GLN CA C 56.200 0.01 1 253 44 44 GLN CB C 29.500 0.01 1 254 44 44 GLN N N 120.200 0.03 1 255 45 45 GLN H H 8.520 0.05 1 256 45 45 GLN HA H 4.330 0.03 1 257 45 45 GLN C C 175.900 0.03 1 258 45 45 GLN CA C 56.200 0.01 1 259 45 45 GLN CB C 29.500 0.01 1 260 45 45 GLN N N 120.200 0.03 1 261 46 46 GLN H H 8.520 0.05 1 262 46 46 GLN HA H 4.330 0.03 1 263 46 46 GLN C C 175.870 0.03 1 264 46 46 GLN CA C 56.200 0.01 1 265 46 46 GLN CB C 29.500 0.01 1 266 46 46 GLN N N 120.200 0.03 1 267 47 47 LEU H H 8.265 0.01 1 268 47 47 LEU HA H 4.295 0.02 1 269 47 47 LEU C C 177.250 0.02 1 270 47 47 LEU CA C 55.330 0.04 1 271 47 47 LEU CB C 42.375 0.08 1 272 47 47 LEU N N 123.315 0.02 1 273 48 48 HIS H H 8.559 0.01 1 274 48 48 HIS HA H 4.680 0.02 1 275 48 48 HIS C C 174.400 0.02 1 276 48 48 HIS CA C 55.090 0.04 1 277 48 48 HIS CB C 28.680 0.08 1 278 48 48 HIS N N 118.862 0.02 1 279 49 49 GLN H H 8.436 0.01 1 280 49 49 GLN HA H 4.313 0.02 1 281 49 49 GLN C C 175.890 0.02 1 282 49 49 GLN CA C 56.090 0.09 1 283 49 49 GLN CB C 29.560 0.08 1 284 49 49 GLN N N 121.270 0.02 1 285 50 50 HIS H H 8.703 0.01 1 286 50 50 HIS HA H 4.696 0.02 1 287 50 50 HIS C C 174.360 0.02 1 288 50 50 HIS CA C 55.420 0.10 1 289 50 50 HIS CB C 28.920 0.08 1 290 50 50 HIS N N 119.999 0.02 1 291 51 51 GLN H H 8.505 0.01 1 292 51 51 GLN HA H 4.310 0.02 1 293 51 51 GLN C C 175.790 0.02 1 294 51 51 GLN CA C 56.100 0.10 1 295 51 51 GLN CB C 29.500 0.08 1 296 51 51 GLN N N 122.338 0.02 1 297 52 52 GLN H H 8.595 0.01 1 298 52 52 GLN HA H 4.300 0.03 1 299 52 52 GLN C C 175.760 0.02 1 300 52 52 GLN CA C 56.033 0.02 1 301 52 52 GLN CB C 29.480 0.08 1 302 52 52 GLN N N 122.340 0.02 1 303 53 53 GLN H H 8.538 0.01 1 304 53 53 GLN HA H 4.300 0.02 1 305 53 53 GLN C C 175.670 0.02 1 306 53 53 GLN CA C 55.660 0.04 1 307 53 53 GLN CB C 29.430 0.08 1 308 53 53 GLN N N 122.523 0.02 1 309 54 54 LEU H H 8.418 0.01 1 310 54 54 LEU HA H 4.387 0.02 1 311 54 54 LEU C C 177.140 0.02 1 312 54 54 LEU CA C 54.910 0.04 1 313 54 54 LEU CB C 42.450 0.08 1 314 54 54 LEU N N 124.543 0.02 1 315 55 55 SER H H 8.393 0.01 1 316 55 55 SER HA H 4.730 0.02 1 317 55 55 SER C C 173.040 0.02 1 318 55 55 SER CA C 56.350 0.04 1 319 55 55 SER CB C 63.530 0.08 1 320 55 55 SER N N 118.310 0.02 1 321 56 56 PRO C C 176.680 0.02 1 322 56 56 PRO CA C 63.530 0.04 1 323 56 56 PRO CB C 31.970 0.08 1 324 56 56 PRO N N 137.896 0.02 1 325 57 57 ASN H H 8.475 0.01 1 326 57 57 ASN HA H 4.660 0.02 1 327 57 57 ASN C C 175.720 0.02 1 328 57 57 ASN CA C 53.310 0.04 1 329 57 57 ASN CB C 38.210 0.08 1 330 57 57 ASN N N 118.402 0.02 1 331 58 58 LEU H H 8.250 0.01 1 332 58 58 LEU HA H 4.290 0.02 1 333 58 58 LEU C C 178.130 0.02 1 334 58 58 LEU CA C 55.860 0.04 1 335 58 58 LEU CB C 41.890 0.08 1 336 58 58 LEU N N 123.272 0.02 1 337 59 59 SER H H 8.250 0.01 1 338 59 59 SER HA H 4.330 0.02 1 339 59 59 SER C C 175.120 0.02 1 340 59 59 SER CA C 59.460 0.05 1 341 59 59 SER CB C 63.570 0.08 1 342 59 59 SER N N 115.834 0.02 1 343 60 60 ALA H H 8.117 0.01 1 344 60 60 ALA HA H 4.230 0.02 1 345 60 60 ALA C C 178.090 0.02 1 346 60 60 ALA CA C 52.990 0.04 1 347 60 60 ALA CB C 18.750 0.08 1 348 60 60 ALA N N 124.986 0.01 1 349 61 61 LEU H H 7.830 0.01 1 350 61 61 LEU HA H 4.171 0.02 1 351 61 61 LEU C C 177.500 0.02 1 352 61 61 LEU CA C 55.634 0.04 1 353 61 61 LEU CB C 41.990 0.08 1 354 61 61 LEU N N 119.385 0.02 1 355 62 62 HIS H H 8.216 0.01 1 356 62 62 HIS HA H 4.640 0.02 1 357 62 62 HIS C C 174.430 0.02 1 358 62 62 HIS CA C 55.109 0.03 1 359 62 62 HIS CB C 28.670 0.08 1 360 62 62 HIS N N 117.472 0.02 1 361 63 63 HIS H H 8.370 0.01 1 362 63 63 HIS HA H 4.590 0.02 1 363 63 63 HIS C C 174.463 0.02 1 364 63 63 HIS CA C 55.430 0.04 1 365 63 63 HIS CB C 29.090 0.08 1 366 63 63 HIS N N 118.954 0.02 1 367 64 64 HIS H H 8.630 0.01 1 368 64 64 HIS HA H 4.734 0.02 1 369 64 64 HIS C C 174.290 0.02 1 370 64 64 HIS CA C 55.590 0.04 1 371 64 64 HIS CB C 29.090 0.08 1 372 64 64 HIS N N 120.045 0.02 1 373 65 65 HIS H H 8.690 0.01 1 374 65 65 HIS HA H 4.640 0.02 1 375 65 65 HIS C C 174.308 0.02 1 376 65 65 HIS CA C 55.700 0.05 1 377 65 65 HIS CB C 28.931 0.08 1 378 65 65 HIS N N 120.890 0.03 1 379 66 66 GLN H H 8.570 0.01 1 380 66 66 GLN HA H 4.230 0.02 1 381 66 66 GLN C C 175.730 0.02 1 382 66 66 GLN CA C 55.990 0.04 1 383 66 66 GLN CB C 29.440 0.08 1 384 66 66 GLN N N 122.902 0.02 1 385 67 67 GLN H H 8.588 0.01 1 386 67 67 GLN HA H 4.300 0.02 1 387 67 67 GLN C C 175.920 0.02 1 388 67 67 GLN CA C 56.090 0.05 1 389 67 67 GLN CB C 29.430 0.08 1 390 67 67 GLN N N 122.658 0.02 1 391 68 68 GLN H H 8.543 0.01 1 392 68 68 GLN HA H 4.310 0.02 1 393 68 68 GLN C C 175.952 0.02 1 394 68 68 GLN CA C 56.110 0.04 1 395 68 68 GLN N N 122.250 0.03 1 396 69 69 GLN H H 8.519 0.01 1 397 69 69 GLN HA H 4.306 0.02 1 398 69 69 GLN C C 175.950 0.02 1 399 69 69 GLN CA C 56.150 0.04 1 400 69 69 GLN CB C 29.480 0.08 1 401 69 69 GLN N N 121.934 0.02 1 402 70 70 GLN H H 8.581 0.01 1 403 70 70 GLN HA H 4.300 0.02 1 404 70 70 GLN C C 175.907 0.02 1 405 70 70 GLN CA C 55.960 0.04 1 406 70 70 GLN CB C 29.330 0.08 1 407 70 70 GLN N N 122.251 0.02 1 408 71 71 LEU H H 8.337 0.01 1 409 71 71 LEU HA H 4.330 0.02 1 410 71 71 LEU C C 177.320 0.02 1 411 71 71 LEU CA C 55.460 0.04 1 412 71 71 LEU CB C 42.280 0.08 1 413 71 71 LEU N N 124.002 0.02 1 414 72 72 ARG H H 8.372 0.01 1 415 72 72 ARG HA H 4.331 0.02 1 416 72 72 ARG C C 176.310 0.02 1 417 72 72 ARG CA C 56.160 0.04 1 418 72 72 ARG CB C 30.510 0.08 1 419 72 72 ARG N N 121.978 0.02 1 420 73 73 GLU H H 8.470 0.01 1 421 73 73 GLU HA H 4.330 0.02 1 422 73 73 GLU C C 176.500 0.02 1 423 73 73 GLU CA C 56.390 0.04 1 424 73 73 GLU CB C 29.710 0.08 1 425 73 73 GLU N N 122.184 0.01 1 426 74 74 SER H H 8.458 0.01 1 427 74 74 SER HA H 4.460 0.02 1 428 74 74 SER C C 175.200 0.02 1 429 74 74 SER CA C 58.520 0.04 1 430 74 74 SER CB C 64.030 0.08 1 431 74 74 SER N N 117.186 0.02 1 432 75 75 GLY H H 8.514 0.01 1 433 75 75 GLY HA2 H 4.011 0.02 1 434 75 75 GLY HA3 H 4.011 0.02 1 435 75 75 GLY C C 174.740 0.02 1 436 75 75 GLY CA C 45.490 0.04 1 437 75 75 GLY N N 110.974 0.01 1 438 76 76 GLY H H 8.300 0.01 1 439 76 76 GLY HA2 H 3.985 0.02 1 440 76 76 GLY HA3 H 3.985 0.02 1 441 76 76 GLY C C 174.280 0.02 1 442 76 76 GLY CA C 45.190 0.04 1 443 76 76 GLY N N 108.619 0.02 1 444 77 77 SER H H 8.261 0.01 1 445 77 77 SER HA H 4.396 0.02 1 446 77 77 SER C C 174.490 0.02 1 447 77 77 SER CA C 58.375 0.04 1 448 77 77 SER CB C 63.631 0.08 1 449 77 77 SER N N 115.464 0.01 1 450 78 78 HIS H H 8.593 0.01 1 451 78 78 HIS HA H 4.770 0.02 1 452 78 78 HIS C C 174.160 0.02 1 453 78 78 HIS CA C 55.106 0.04 1 454 78 78 HIS CB C 28.618 0.08 1 455 78 78 HIS N N 120.240 0.02 1 456 79 79 SER H H 8.424 0.01 1 457 79 79 SER HA H 4.730 0.02 1 458 79 79 SER C C 172.880 0.02 1 459 79 79 SER CA C 56.511 0.04 1 460 79 79 SER CB C 63.318 0.08 1 461 79 79 SER N N 118.801 0.02 1 462 80 80 PRO C C 176.980 0.02 1 463 80 80 PRO CA C 63.511 0.02 1 464 80 80 PRO CB C 31.890 0.08 1 465 80 80 PRO N N 138.151 0.02 1 466 81 81 SER H H 8.376 0.01 1 467 81 81 SER HA H 4.460 0.02 1 468 81 81 SER C C 174.270 0.02 1 469 81 81 SER CA C 58.305 0.04 1 470 81 81 SER CB C 63.940 0.08 1 471 81 81 SER N N 115.499 0.01 1 472 82 82 SER H H 8.246 0.01 1 473 82 82 SER HA H 4.780 0.02 1 474 82 82 SER C C 172.840 0.02 1 475 82 82 SER CA C 56.450 0.04 1 476 82 82 SER CB C 63.490 0.08 1 477 82 82 SER N N 118.567 0.01 1 478 83 83 PRO C C 177.720 0.02 1 479 83 83 PRO CA C 63.770 0.02 1 480 83 83 PRO CB C 31.820 0.08 1 481 83 83 PRO N N 138.409 0.02 1 482 84 84 GLY H H 8.526 0.01 1 483 84 84 GLY HA2 H 3.980 0.02 1 484 84 84 GLY HA3 H 3.980 0.02 1 485 84 84 GLY C C 174.930 0.02 1 486 84 84 GLY CA C 45.318 0.04 1 487 84 84 GLY N N 109.445 0.02 1 488 85 85 GLY H H 8.305 0.01 1 489 85 85 GLY HA2 H 3.990 0.02 1 490 85 85 GLY HA3 H 3.990 0.02 1 491 85 85 GLY C C 174.900 0.03 1 492 85 85 GLY CA C 45.324 0.04 1 493 85 85 GLY N N 108.781 0.01 1 494 86 86 GLY H H 8.403 0.02 1 495 86 86 GLY HA2 H 4.000 0.03 1 496 86 86 GLY HA3 H 4.000 0.03 1 497 86 86 GLY C C 174.967 0.02 1 498 86 86 GLY CA C 45.316 0.04 1 499 86 86 GLY N N 108.851 0.02 1 500 87 87 GLY H H 8.403 0.00 1 501 87 87 GLY HA2 H 3.990 0.01 1 502 87 87 GLY HA3 H 3.990 0.01 1 503 87 87 GLY C C 174.958 0.02 1 504 87 87 GLY CA C 45.326 0.01 1 505 87 87 GLY N N 108.865 0.00 1 506 88 88 GLY H H 8.414 0.01 1 507 88 88 GLY HA2 H 4.011 0.02 1 508 88 88 GLY HA3 H 4.011 0.02 1 509 88 88 GLY C C 174.800 0.02 1 510 88 88 GLY CA C 45.357 0.02 1 511 88 88 GLY N N 108.944 0.02 1 512 89 89 GLY H H 8.358 0.01 1 513 89 89 GLY HA2 H 3.990 0.02 1 514 89 89 GLY HA3 H 3.990 0.02 1 515 89 89 GLY C C 173.520 0.02 1 516 89 89 GLY CA C 45.270 0.02 1 517 89 89 GLY N N 109.331 0.02 1 518 90 90 SER H H 7.937 0.01 1 519 90 90 SER HA H 4.327 0.02 1 520 90 90 SER CA C 59.860 0.04 1 521 90 90 SER N N 121.000 0.02 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'Orb2A PLD' _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 2 2 SER CA C 58.230 0.06 1 2 2 2 SER CB C 63.861 0.08 1 3 3 3 MET H H 8.430 0.01 1 4 3 3 MET C C 175.910 0.02 1 5 3 3 MET CA C 55.790 0.05 1 6 3 3 MET CB C 32.700 0.08 1 7 3 3 MET N N 121.300 0.02 1 8 4 4 TYR H H 8.191 0.01 1 9 4 4 TYR C C 175.400 0.02 1 10 4 4 TYR CA C 58.010 0.02 1 11 4 4 TYR CB C 38.760 0.08 1 12 4 4 TYR N N 120.870 0.02 1 13 5 5 ASN H H 8.230 0.01 1 14 5 5 ASN C C 174.890 0.02 1 15 5 5 ASN CA C 53.100 0.05 1 16 5 5 ASN CB C 39.010 0.08 1 17 5 5 ASN N N 120.730 0.02 1 18 6 6 LYS H H 8.085 0.01 1 19 6 6 LYS C C 176.190 0.02 1 20 6 6 LYS CA C 56.760 0.07 1 21 6 6 LYS CB C 32.790 0.08 1 22 6 6 LYS N N 121.330 0.02 1 23 7 7 PHE H H 8.183 0.01 1 24 7 7 PHE C C 175.720 0.02 1 25 7 7 PHE CA C 57.830 0.04 1 26 7 7 PHE CB C 39.370 0.08 1 27 7 7 PHE N N 120.350 0.02 1 28 8 8 VAL H H 7.865 0.01 1 29 8 8 VAL C C 175.300 0.02 1 30 8 8 VAL CA C 62.410 0.05 1 31 8 8 VAL CB C 32.920 0.08 1 32 8 8 VAL N N 121.020 0.02 1 33 9 9 ASN H H 8.282 0.01 1 34 9 9 ASN C C 174.580 0.02 1 35 9 9 ASN CA C 53.160 0.05 1 36 9 9 ASN CB C 39.030 0.02 1 37 9 9 ASN N N 121.680 0.02 1 38 10 10 PHE H H 8.099 0.01 1 39 10 10 PHE C C 175.480 0.02 1 40 10 10 PHE CA C 57.880 0.05 1 41 10 10 PHE CB C 39.690 0.08 1 42 10 10 PHE N N 120.750 0.02 1 43 11 11 ILE H H 8.088 0.01 1 44 11 11 ILE C C 175.940 0.02 1 45 11 11 ILE CA C 61.070 0.02 1 46 11 11 ILE CB C 38.690 0.08 1 47 11 11 ILE N N 122.780 0.02 1 48 12 12 CYS H H 8.388 0.01 1 49 12 12 CYS C C 175.130 0.02 1 50 12 12 CYS CA C 58.890 0.03 1 51 12 12 CYS CB C 27.960 0.10 1 52 12 12 CYS N N 123.340 0.02 1 53 13 13 GLY H H 8.483 0.01 1 54 13 13 GLY C C 175.720 0.02 1 55 13 13 GLY CA C 45.440 0.07 1 56 13 13 GLY N N 111.810 0.02 1 57 14 14 GLY H H 8.237 0.01 1 58 14 14 GLY C C 173.670 0.02 1 59 14 14 GLY CA C 45.000 0.02 1 60 14 14 GLY N N 108.600 0.02 1 61 15 15 LEU H H 8.088 0.01 1 62 15 15 LEU CA C 53.151 0.02 1 63 15 15 LEU N N 122.580 0.02 1 64 16 16 PRO C C 176.550 0.02 1 65 16 16 PRO CA C 63.470 0.04 1 66 16 16 PRO CB C 32.050 0.08 1 67 17 17 ASN H H 8.439 0.01 1 68 17 17 ASN C C 175.360 0.02 1 69 17 17 ASN CA C 53.190 0.04 1 70 17 17 ASN CB C 38.520 0.08 1 71 17 17 ASN N N 118.060 0.02 1 72 18 18 LEU H H 8.236 0.01 1 73 18 18 LEU C C 177.120 0.02 1 74 18 18 LEU CA C 55.510 0.04 1 75 18 18 LEU CB C 42.300 0.08 1 76 18 18 LEU N N 123.130 0.02 1 77 19 19 ASN H H 8.368 0.01 1 78 19 19 ASN C C 175.200 0.02 1 79 19 19 ASN CA C 53.310 0.05 1 80 19 19 ASN CB C 38.600 0.10 1 81 19 19 ASN N N 118.620 0.02 1 82 20 20 LEU H H 8.074 0.01 1 83 20 20 LEU C C 177.090 0.02 1 84 20 20 LEU CA C 55.390 0.04 1 85 20 20 LEU CB C 42.310 0.08 1 86 20 20 LEU N N 121.860 0.02 1 87 21 21 ASN H H 8.431 0.01 1 88 21 21 ASN C C 174.640 0.02 1 89 21 21 ASN CA C 53.360 0.04 1 90 21 21 ASN CB C 38.430 0.10 1 91 21 21 ASN N N 118.720 0.02 1 92 22 22 LYS H H 8.077 0.01 1 93 22 22 LYS CA C 54.150 0.02 1 94 22 22 LYS N N 122.240 0.02 1 95 24 24 PRO C C 176.900 0.02 1 96 24 24 PRO CA C 63.130 0.05 1 97 24 24 PRO CB C 32.100 0.08 1 98 25 25 GLN H H 8.464 0.01 1 99 25 25 GLN C C 176.000 0.02 1 100 25 25 GLN CA C 55.700 0.05 1 101 25 25 GLN CB C 29.450 0.08 1 102 25 25 GLN N N 120.280 0.02 1 103 26 26 LEU H H 8.280 0.02 1 104 26 26 LEU C C 177.240 0.05 1 105 26 26 LEU CA C 55.490 0.02 1 106 26 26 LEU CB C 42.450 0.08 1 107 26 26 LEU N N 123.480 0.02 1 108 27 27 HIS H H 8.329 0.01 1 109 27 27 HIS C C 175.600 0.05 1 110 27 27 HIS CA C 56.390 0.05 1 111 27 27 HIS CB C 30.600 0.10 1 112 27 27 HIS N N 119.790 0.02 1 113 28 28 GLN H H 8.340 0.01 1 114 28 28 GLN C C 176.200 0.50 1 115 28 28 GLN CA C 56.250 0.05 1 116 28 28 GLN CB C 29.300 0.10 1 117 28 28 GLN N N 121.300 0.04 1 118 29 29 GLN H H 8.450 0.05 1 119 29 29 GLN C C 176.200 0.05 1 120 29 29 GLN CA C 56.350 0.04 1 121 29 29 GLN CB C 29.300 0.08 1 122 29 29 GLN N N 121.200 0.10 1 123 30 30 GLN H H 8.450 0.05 1 124 30 30 GLN C C 176.200 0.50 1 125 30 30 GLN CA C 56.350 0.10 1 126 30 30 GLN CB C 29.300 0.10 1 127 30 30 GLN N N 121.200 0.10 1 128 31 31 HIS H H 8.350 0.02 1 129 31 31 HIS C C 176.600 0.02 1 130 31 31 HIS CA C 56.500 0.10 1 131 31 31 HIS CB C 30.600 0.10 1 132 31 31 HIS N N 120.300 0.05 1 133 32 32 GLN H H 8.340 0.01 1 134 32 32 GLN C C 176.200 0.50 1 135 32 32 GLN CA C 56.250 0.10 1 136 32 32 GLN CB C 29.300 0.10 1 137 32 32 GLN N N 121.300 0.02 1 138 33 33 GLN H H 8.450 0.05 1 139 33 33 GLN C C 176.200 0.50 1 140 33 33 GLN CA C 56.350 0.10 1 141 33 33 GLN CB C 29.300 0.10 1 142 33 33 GLN N N 121.200 0.10 1 143 34 34 GLN H H 8.450 0.05 1 144 34 34 GLN C C 176.100 0.50 1 145 34 34 GLN CA C 56.350 0.10 1 146 34 34 GLN CB C 29.300 0.10 1 147 34 34 GLN N N 121.200 0.10 1 148 35 35 HIS H H 8.350 0.02 1 149 35 35 HIS C C 176.600 0.05 1 150 35 35 HIS CA C 56.600 0.04 1 151 35 35 HIS CB C 30.600 0.08 1 152 35 35 HIS N N 120.300 0.05 1 153 36 36 GLN H H 8.340 0.01 1 154 36 36 GLN C C 176.200 0.03 1 155 36 36 GLN CA C 56.250 0.10 1 156 36 36 GLN CB C 29.300 0.08 1 157 36 36 GLN N N 121.300 0.03 1 158 37 37 GLN H H 8.450 0.05 1 159 37 37 GLN C C 176.100 0.50 1 160 37 37 GLN CA C 56.350 0.10 1 161 37 37 GLN CB C 29.300 0.10 1 162 37 37 GLN N N 121.100 0.10 1 163 38 38 HIS H H 8.350 0.01 1 164 38 38 HIS C C 176.600 0.05 1 165 38 38 HIS CA C 56.500 0.08 1 166 38 38 HIS CB C 30.600 0.10 1 167 38 38 HIS N N 120.300 0.10 1 168 39 39 GLN H H 8.340 0.02 1 169 39 39 GLN C C 176.200 0.03 1 170 39 39 GLN CA C 56.250 0.01 1 171 39 39 GLN CB C 29.300 0.01 1 172 39 39 GLN N N 121.300 0.03 1 173 40 40 GLN H H 8.450 0.02 1 174 40 40 GLN C C 176.100 0.03 1 175 40 40 GLN CA C 56.400 0.10 1 176 40 40 GLN CB C 29.300 0.01 1 177 40 40 GLN N N 121.200 0.03 1 178 41 41 HIS H H 8.350 0.01 1 179 41 41 HIS C C 176.600 0.05 1 180 41 41 HIS CA C 56.500 0.08 1 181 41 41 HIS CB C 30.6 0.10 1 182 41 41 HIS N N 120.000 0.10 1 183 42 42 GLN H H 8.340 0.02 1 184 42 42 GLN C C 175.200 0.50 1 185 42 42 GLN CA C 56.250 0.05 1 186 42 42 GLN CB C 29.300 0.08 1 187 42 42 GLN N N 121.300 0.08 1 188 43 43 GLN H H 8.450 0.05 1 189 43 43 GLN C C 176.200 0.50 1 190 43 43 GLN CA C 56.350 0.10 1 191 43 43 GLN CB C 29.300 0.10 1 192 43 43 GLN N N 121.200 0.10 1 193 44 44 GLN H H 8.450 0.05 1 194 44 44 GLN C C 176.200 0.50 1 195 44 44 GLN CA C 56.350 0.10 1 196 44 44 GLN CB C 29.300 0.10 1 197 44 44 GLN N N 121.200 0.10 1 198 45 45 GLN H H 8.450 0.05 1 199 45 45 GLN C C 176.200 0.50 1 200 45 45 GLN CA C 56.350 0.10 1 201 45 45 GLN CB C 29.300 0.08 1 202 45 45 GLN N N 121.200 0.10 1 203 46 46 GLN H H 8.450 0.05 1 204 46 46 GLN C C 176.060 0.03 1 205 46 46 GLN CA C 56.120 0.04 1 206 46 46 GLN CB C 29.210 0.08 1 207 46 46 GLN N N 121.200 0.03 1 208 47 47 LEU H H 8.211 0.01 1 209 47 47 LEU C C 177.340 0.02 1 210 47 47 LEU CA C 55.530 0.04 1 211 47 47 LEU CB C 42.370 0.08 1 212 47 47 LEU N N 122.850 0.02 1 213 48 48 HIS H H 8.270 0.01 1 214 48 48 HIS C C 176.600 0.05 1 215 48 48 HIS CA C 55.090 0.04 1 216 48 48 HIS CB C 28.680 0.08 1 217 48 48 HIS N N 119.490 0.02 1 218 49 49 GLN H H 8.340 0.01 1 219 49 49 GLN C C 176.100 0.50 1 220 49 49 GLN CA C 56.300 0.10 1 221 49 49 GLN CB C 30.600 0.10 1 222 49 49 GLN N N 121.300 0.03 1 223 50 50 HIS H H 8.350 0.01 1 224 50 50 HIS C C 175.600 0.05 1 225 50 50 HIS CA C 56.600 0.10 1 226 50 50 HIS CB C 30.600 0.08 1 227 50 50 HIS N N 120.300 0.03 1 228 51 51 GLN H H 8.340 0.01 1 229 51 51 GLN C C 176.200 0.50 1 230 51 51 GLN CA C 56.250 0.10 1 231 51 51 GLN CB C 29.300 0.10 1 232 51 51 GLN N N 121.300 0.02 1 233 52 52 GLN H H 8.450 0.05 1 234 52 52 GLN C C 176.200 0.50 1 235 52 52 GLN CA C 56.350 0.10 1 236 52 52 GLN CB C 29.300 0.10 1 237 52 52 GLN N N 121.200 0.02 1 238 53 53 GLN H H 8.450 0.05 1 239 53 53 GLN C C 175.780 0.02 1 240 53 53 GLN CA C 55.770 0.04 1 241 53 53 GLN CB C 29.420 0.08 1 242 53 53 GLN N N 121.200 0.10 1 243 54 54 LEU H H 8.307 0.01 1 244 54 54 LEU C C 177.150 0.02 1 245 54 54 LEU CA C 55.020 0.04 1 246 54 54 LEU CB C 42.550 0.08 1 247 54 54 LEU N N 123.65 0.02 1 248 55 55 SER H H 8.303 0.01 1 249 55 55 SER N N 117.720 0.02 1 250 56 56 PRO C C 176.740 0.02 1 251 56 56 PRO CA C 63.630 0.04 1 252 56 56 PRO CB C 32.100 0.08 1 253 57 57 ASN H H 8.437 0.01 1 254 57 57 ASN C C 175.570 0.02 1 255 57 57 ASN CA C 53.350 0.04 1 256 57 57 ASN CB C 38.390 0.08 1 257 57 57 ASN N N 117.930 0.02 1 258 58 58 LEU H H 8.189 0.01 1 259 58 58 LEU C C 177.830 0.02 1 260 58 58 LEU CA C 55.680 0.04 1 261 58 58 LEU CB C 42.090 0.08 1 262 58 58 LEU N N 122.830 0.02 1 263 59 59 SER H H 8.263 0.01 1 264 59 59 SER C C 174.830 0.02 1 265 59 59 SER CA C 59.110 0.05 1 266 59 59 SER CB C 63.650 0.08 1 267 59 59 SER N N 115.910 0.02 1 268 60 60 ALA H H 8.173 0.01 1 269 60 60 ALA C C 177.990 0.02 1 270 60 60 ALA CA C 52.960 0.04 1 271 60 60 ALA CB C 18.790 0.08 1 272 60 60 ALA N N 125.210 0.01 1 273 61 61 LEU H H 7.942 0.01 1 274 61 61 LEU C C 177.430 0.02 1 275 61 61 LEU CA C 55.640 0.04 1 276 61 61 LEU CB C 42.210 0.08 1 277 61 61 LEU N N 119.820 0.02 1 278 62 62 HIS H H 8.069 0.01 1 279 62 62 HIS CA C 56.540 0.03 1 280 62 62 HIS N N 118.950 0.02 1 281 65 65 HIS C C 175.600 0.10 1 282 65 65 HIS CA C 56.510 0.05 1 283 65 65 HIS CB C 29.300 0.10 1 284 66 66 GLN H H 8.340 0.01 1 285 66 66 GLN C C 176.200 0.50 1 286 66 66 GLN CA C 56.250 0.04 1 287 66 66 GLN CB C 29.300 0.10 1 288 66 66 GLN N N 121.300 0.10 1 289 67 67 GLN H H 8.450 0.05 1 290 67 67 GLN C C 176.200 0.50 1 291 67 67 GLN CA C 56.350 0.10 1 292 67 67 GLN CB C 29.300 0.10 1 293 67 67 GLN N N 121.200 0.10 1 294 68 68 GLN H H 8.450 0.05 1 295 68 68 GLN C C 176.200 0.50 1 296 68 68 GLN CA C 56.350 0.10 1 297 68 68 GLN N N 121.200 0.10 1 298 69 69 GLN H H 8.450 0.05 1 299 69 69 GLN C C 176.200 0.50 1 300 69 69 GLN CA C 56.350 0.04 1 301 69 69 GLN CB C 29.210 0.08 1 302 69 69 GLN N N 121.200 0.10 1 303 70 70 GLN H H 8.450 0.05 1 304 70 70 GLN C C 176.270 0.02 1 305 70 70 GLN CA C 55.220 0.04 1 306 70 70 GLN CB C 29.210 0.08 1 307 70 70 GLN N N 121.200 0.10 1 308 71 71 LEU H H 8.234 0.01 1 309 71 71 LEU C C 177.480 0.02 1 310 71 71 LEU CA C 55.510 0.04 1 311 71 71 LEU CB C 42.330 0.08 1 312 71 71 LEU N N 123.050 0.02 1 313 72 72 ARG H H 8.331 0.01 1 314 72 72 ARG C C 176.610 0.02 1 315 72 72 ARG CA C 56.320 0.04 1 316 72 72 ARG CB C 30.820 0.08 1 317 72 72 ARG N N 121.920 0.02 1 318 73 73 GLU H H 8.463 0.01 1 319 73 73 GLU C C 176.760 0.02 1 320 73 73 GLU CA C 56.790 0.04 1 321 73 73 GLU CB C 30.140 0.08 1 322 73 73 GLU N N 121.780 0.02 1 323 74 74 SER H H 8.395 0.01 1 324 74 74 SER C C 175.260 0.02 1 325 74 74 SER CA C 58.640 0.04 1 326 74 74 SER CB C 63.940 0.08 1 327 74 74 SER N N 116.670 0.02 1 328 75 75 GLY H H 8.483 0.01 1 329 75 75 GLY C C 174.800 0.02 1 330 75 75 GLY CA C 45.420 0.04 1 331 75 75 GLY N N 110.940 0.01 1 332 76 76 GLY H H 8.304 0.01 1 333 76 76 GLY C C 174.270 0.02 1 334 76 76 GLY CA C 45.200 0.04 1 335 76 76 GLY N N 108.700 0.02 1 336 77 77 SER H H 8.280 0.01 1 337 77 77 SER CA C 58.380 0.04 1 338 77 77 SER N N 115.580 0.02 1 339 78 78 HIS C C 174.497 0.02 1 340 78 78 HIS CA C 55.980 0.04 1 341 78 78 HIS CB C 30.620 0.08 1 342 79 79 SER H H 8.330 0.01 1 343 79 79 SER CA C 56.360 0.04 1 344 79 79 SER N N 118.801 0.02 1 345 80 80 PRO C C 177.000 0.02 1 346 80 80 PRO CA C 63.440 0.02 1 347 80 80 PRO CB C 32.190 0.08 1 348 81 81 SER H H 8.374 0.01 1 349 81 81 SER C C 174.300 0.02 1 350 81 81 SER CA C 58.360 0.04 1 351 81 81 SER CB C 63.880 0.08 1 352 81 81 SER N N 115.610 0.01 1 353 82 82 SER H H 8.265 0.01 1 354 82 82 SER CA C 56.410 0.04 1 355 82 82 SER N N 118.580 0.01 1 356 83 83 PRO C C 177.770 0.02 1 357 83 83 PRO CA C 63.790 0.02 1 358 83 83 PRO CB C 32.030 0.08 1 359 84 84 GLY H H 8.531 0.01 1 360 84 84 GLY C C 174.960 0.02 1 361 84 84 GLY CA C 45.320 0.04 1 362 84 84 GLY N N 109.470 0.02 1 363 85 85 GLY H H 8.313 0.01 1 364 85 85 GLY C C 174.980 0.03 1 365 85 85 GLY CA C 45.324 0.04 1 366 85 85 GLY N N 108.820 0.01 1 367 86 86 GLY H H 8.414 0.02 1 368 86 86 GLY C C 174.980 0.02 1 369 86 86 GLY CA C 45.333 0.04 1 370 86 86 GLY N N 108.900 0.03 1 371 87 87 GLY H H 8.414 0.02 1 372 87 87 GLY C C 174.980 0.02 1 373 87 87 GLY CA C 45.330 0.04 1 374 87 87 GLY N N 108.900 0.03 1 375 88 88 GLY H H 8.414 0.01 1 376 88 88 GLY C C 174.820 0.02 1 377 88 88 GLY CA C 45.330 0.04 1 378 88 88 GLY N N 108.944 0.02 1 379 89 89 GLY H H 8.367 0.01 1 380 89 89 GLY C C 173.550 0.02 1 381 89 89 GLY CA C 45.270 0.04 1 382 89 89 GLY N N 109.400 0.02 1 383 90 90 SER H H 7.927 0.01 1 384 90 90 SER CA C 59.940 0.04 1 385 90 90 SER N N 121.260 0.02 1 stop_ save_