data_27602 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C-15N solid-state chemical shifts of three polymorphs of 6aJL2-R24G amyloid fibrils ; _BMRB_accession_number 27602 _BMRB_flat_file_name bmr27602.str _Entry_type original _Submission_date 2018-09-11 _Accession_date 2018-09-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '13C-15N solid-state chemical shifts of two polymorphs of 6aJL2-R24G amyloid fibrils' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Wiegand Thomas . . 3 Cadalbert Riccardo . . 4 'del Pozo-Yauner' Luis . . 5 Meier Beat H. . 6 Bockmann Anja . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 557 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-24 update BMRB 'update entry citation' 2019-02-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15276 '1H, 13C and 15N resonance assignment of 6aJL2(R25G), a highly fibrillogenic lambda VI light chain variable domain' 19798 'Solution chemical shifts of 6aJL2-R24G mutant Amyloidogenic Light Chain Protein' 19870 'Solution chemical shifts of 6aJL2 Amyloidogenic Light Chain Protein' stop_ _Original_release_date 2018-09-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Substantial Structural Conversion of the Native Monomer Leads to In-Register Parallel Amyloid Fibril Formation in Light Chain Amyloidosis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30565364 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lecoq Lauriane . . 2 Wiegand Thomas . . 3 Rodriguez-Alvarez Francisco J. . 4 Cadalbert Riccardo . . 5 Herrera Guillermo . . 6 'Del Pozo-Yauner' Luis . . 7 Meier Beat H. . 8 Bockmann Anja . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 20 _Journal_issue 8 _Journal_ISSN 1439-7633 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1027 _Page_last 1031 _Year 2019 _Details . loop_ _Keyword 6aJL2 Amyloidosis 'Light chain' fibrils 'solid-state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 6aJL2-fibrils _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 6aJL2 $6aJL2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Amyloid aggregates formed with 6aJL2 light chains.' save_ ######################## # Monomeric polymers # ######################## save_6aJL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 6aJL2 _Molecular_mass 11853.8 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'participates in the antigen recognition' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; NFMLTQPHSVSESPGKTVTI SCTGSSGSIASNYVQWYQQR PGSSPTTVIYEDNQRPSGVP DRFSGSIDSSSNSASLTISG LKTEDEADYYCQSYDSSNHV VFGGGTKLTVL ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 PHE 3 MET 4 LEU 5 THR 6 GLN 7 PRO 8 HIS 9 SER 10 VAL 11 SER 12 GLU 13 SER 14 PRO 15 GLY 16 LYS 17 THR 18 VAL 19 THR 20 ILE 21 SER 22 CYS 23 THR 24 GLY 25 SER 26 SER 27 GLY 28 SER 29 ILE 30 ALA 31 SER 32 ASN 33 TYR 34 VAL 35 GLN 36 TRP 37 TYR 38 GLN 39 GLN 40 ARG 41 PRO 42 GLY 43 SER 44 SER 45 PRO 46 THR 47 THR 48 VAL 49 ILE 50 TYR 51 GLU 52 ASP 53 ASN 54 GLN 55 ARG 56 PRO 57 SER 58 GLY 59 VAL 60 PRO 61 ASP 62 ARG 63 PHE 64 SER 65 GLY 66 SER 67 ILE 68 ASP 69 SER 70 SER 71 SER 72 ASN 73 SER 74 ALA 75 SER 76 LEU 77 THR 78 ILE 79 SER 80 GLY 81 LEU 82 LYS 83 THR 84 GLU 85 ASP 86 GLU 87 ALA 88 ASP 89 TYR 90 TYR 91 CYS 92 GLN 93 SER 94 TYR 95 ASP 96 SER 97 SER 98 ASN 99 HIS 100 VAL 101 VAL 102 PHE 103 GLY 104 GLY 105 GLY 106 THR 107 LYS 108 LEU 109 THR 110 VAL 111 LEU 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 UNP P01721 'Immunoglobulin lambda variable 6-57' . . . . . UNP Q5NV88 Q5NV88_HUMAN . . . . . PDB 2MKW 6aJL2-R24G . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $6aJL2 Human 9606 Eukaryota Metazoa Homo sapiens IGLV6-57 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 $6aJL2 'recombinant technology' . Escherichia coli BL21(DE3) pET27b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fiber _Details 'Amyloid aggregates containing mainly polymorph A.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $6aJL2 0.25 mg/mL '[U-100% 13C; U-100% 15N]' DSS 0.3 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type fiber _Details 'Amyloid aggregates containing polymorphs B and C.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $6aJL2 0.25 mg/mL '[U-100% 13C; U-100% 15N]' DSS 0.3 mM 'natural abundance' stop_ save_ save_mixed_labeled_sample_3 _Saveframe_category sample _Sample_type fiber _Details 'Amyloid aggregates containing mainly polymorph A and with mixed 13C/15N labeled.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $6aJL2 0.25 mg/mL '[U-100% 15N]' $6aJL2 0.25 mg/mL '[U-100% 13C]' DSS 0.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' '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 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DARR_C-C_20_ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR C-C 20 ms' _Sample_label $sample_1 save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_1 save_ save_3D_NCOCX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_2D_NCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_1 save_ save_3D_CANCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_1 save_ save_2D_INEPT_H-C_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D INEPT H-C' _Sample_label $sample_1 save_ save_2D_DARR_C-C_20_ms_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR C-C 20 ms' _Sample_label $sample_2 save_ save_3D_CCC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC' _Sample_label $sample_2 save_ save_3D_NCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACB' _Sample_label $sample_2 save_ save_3D_NCACX_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_2 save_ save_3D_NCOCX_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_2 save_ save_2D_NCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_2 save_ save_2D_NCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCO' _Sample_label $sample_2 save_ save_3D_CANCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _Sample_label $sample_2 save_ save_2D_INEPT_H-C_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D INEPT H-C' _Sample_label $sample_2 save_ save_2D_INEPT_TOBSY_C-C_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D INEPT TOBSY C-C' _Sample_label $sample_2 save_ save_2D_DARR_C-C_20_ms_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR C-C 20 ms' _Sample_label $mixed_labeled_sample_3 save_ save_2D_PAIN_N-C_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PAIN N-C' _Sample_label $mixed_labeled_sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Same conditions for the three samples.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.4 . pH pressure 1 . atm temperature 283 . 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 . 'insert at center of experimental sample tube' 'magic angle' 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'insert at center of experimental sample tube' 'magic angle' 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_shifts_polymorphA _Saveframe_category assigned_chemical_shifts _Details 'Assigned chemical shifts from Polymorph A recorded on Sample 1 and 3.' loop_ _Software_label $TOPSPIN $CcpNmr stop_ loop_ _Experiment_label '2D DARR C-C 20 ms' '3D NCACX' '3D NCACB' '3D NCOCX' '2D NCA' '2D NCO' '3D CANCO' 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 6aJL2 _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 3 3 MET C C 174.351 0.000 1 2 4 4 LEU C C 174.139 0.000 1 3 4 4 LEU CA C 53.487 0.064 1 4 4 4 LEU CB C 51.926 0.032 1 5 4 4 LEU N N 123.200 0.014 1 6 5 5 THR C C 175.575 0.000 1 7 5 5 THR CA C 62.825 0.045 1 8 5 5 THR CB C 72.477 0.000 1 9 5 5 THR CG2 C 21.079 0.028 1 10 5 5 THR N N 116.982 0.001 1 11 6 6 GLN C C 176.501 0.000 1 12 6 6 GLN CA C 55.919 0.000 1 13 6 6 GLN CB C 33.315 0.000 1 14 6 6 GLN N N 119.561 0.004 1 15 7 7 PRO N N 121.866 0.000 1 16 11 11 SER C C 176.537 0.001 1 17 11 11 SER CA C 55.972 0.000 1 18 11 11 SER CB C 65.539 0.000 1 19 11 11 SER N N 120.074 0.000 1 20 12 12 GLU C C 175.247 0.000 1 21 12 12 GLU CA C 57.112 0.000 1 22 12 12 GLU CB C 28.165 0.000 1 23 12 12 GLU N N 123.565 0.001 1 24 13 13 SER C C 171.492 0.000 1 25 13 13 SER CA C 55.509 0.001 1 26 13 13 SER CB C 65.140 0.000 1 27 13 13 SER N N 110.463 0.000 1 28 14 14 PRO C C 176.856 0.000 1 29 14 14 PRO CA C 62.945 0.001 1 30 14 14 PRO CB C 33.342 0.000 1 31 14 14 PRO CD C 49.598 0.000 1 32 14 14 PRO N N 136.586 0.054 1 33 15 15 GLY C C 174.465 0.000 1 34 15 15 GLY CA C 47.431 0.001 1 35 15 15 GLY N N 100.738 0.049 1 36 16 16 LYS C C 173.859 0.000 1 37 16 16 LYS CA C 53.117 0.000 1 38 16 16 LYS CB C 36.382 0.000 1 39 16 16 LYS N N 122.163 0.003 1 40 23 23 THR C C 174.235 0.000 1 41 23 23 THR CA C 62.459 0.000 1 42 23 23 THR CB C 72.340 0.000 1 43 23 23 THR CG2 C 23.142 0.000 1 44 23 23 THR N N 120.458 0.002 1 45 24 24 GLY C C 170.117 0.001 1 46 24 24 GLY CA C 44.435 0.001 1 47 24 24 GLY N N 121.048 0.088 1 48 25 25 SER C C 172.419 0.001 1 49 25 25 SER CA C 57.271 0.001 1 50 25 25 SER CB C 65.687 0.000 1 51 25 25 SER N N 113.614 0.002 1 52 26 26 SER C C 172.735 0.000 1 53 26 26 SER CA C 55.169 0.001 1 54 26 26 SER CB C 67.006 0.000 1 55 26 26 SER N N 111.185 0.001 1 56 27 27 GLY C C 173.642 0.000 1 57 27 27 GLY CA C 43.502 0.001 1 58 27 27 GLY N N 115.680 0.001 1 59 28 28 SER C C 174.949 0.000 1 60 28 28 SER CA C 57.995 0.001 1 61 28 28 SER CB C 64.723 0.000 1 62 28 28 SER N N 116.428 0.002 1 63 29 29 ILE C C 176.110 0.000 1 64 29 29 ILE CA C 60.752 0.000 1 65 29 29 ILE CB C 43.306 0.000 1 66 29 29 ILE CG1 C 27.611 0.000 1 67 29 29 ILE CG2 C 18.635 0.000 1 68 29 29 ILE CD1 C 12.907 0.000 1 69 29 29 ILE N N 117.394 0.002 1 70 30 30 ALA C C 174.955 0.000 1 71 30 30 ALA CA C 50.297 0.011 1 72 30 30 ALA CB C 19.081 0.043 1 73 30 30 ALA N N 133.369 0.001 1 74 31 31 SER C C 173.920 0.000 1 75 31 31 SER CA C 55.157 0.001 1 76 31 31 SER CB C 65.493 0.000 1 77 31 31 SER N N 114.191 0.001 1 78 32 32 ASN C C 175.355 0.001 1 79 32 32 ASN CA C 52.370 0.000 1 80 32 32 ASN CB C 41.310 0.000 1 81 32 32 ASN N N 117.041 0.001 1 82 33 33 TYR C C 174.189 0.000 1 83 33 33 TYR CA C 52.996 0.000 1 84 33 33 TYR CB C 37.063 0.000 1 85 33 33 TYR N N 119.997 0.001 1 86 41 41 PRO C C 175.554 0.001 1 87 42 42 GLY C C 169.270 0.000 1 88 42 42 GLY CA C 45.109 0.001 1 89 42 42 GLY N N 119.435 0.002 1 90 43 43 SER C C 172.423 0.000 1 91 43 43 SER CA C 56.684 0.001 1 92 43 43 SER CB C 65.979 0.000 1 93 43 43 SER N N 116.782 0.000 1 94 44 44 SER C C 173.601 0.000 1 95 44 44 SER CA C 55.560 0.000 1 96 44 44 SER CB C 68.165 0.000 1 97 44 44 SER N N 116.974 0.001 1 98 50 50 TYR C C 172.774 0.000 1 99 50 50 TYR CA C 58.864 0.000 1 100 50 50 TYR CB C 43.019 0.000 1 101 50 50 TYR N N 127.442 0.000 1 102 51 51 GLU CA C 56.137 0.000 1 103 51 51 GLU CB C 31.963 0.000 1 104 51 51 GLU CG C 36.135 0.000 1 105 51 51 GLU CD C 178.892 0.000 1 106 51 51 GLU N N 118.943 0.000 1 107 66 66 SER C C 174.307 0.001 1 108 66 66 SER CA C 56.169 0.000 1 109 66 66 SER CB C 66.745 0.000 1 110 66 66 SER N N 122.782 0.000 1 111 67 67 ILE C C 174.781 0.374 1 112 67 67 ILE CA C 61.043 0.001 1 113 67 67 ILE CB C 42.167 0.000 1 114 67 67 ILE CG1 C 27.996 0.001 1 115 67 67 ILE CD1 C 18.440 0.001 1 116 67 67 ILE N N 122.720 0.000 1 117 68 68 ASP C C 173.819 0.001 1 118 68 68 ASP CA C 52.686 0.000 1 119 68 68 ASP CB C 42.749 0.000 1 120 68 68 ASP N N 129.634 0.002 1 121 69 69 SER C C 174.164 0.000 1 122 69 69 SER CA C 58.289 0.000 1 123 69 69 SER CB C 64.522 0.000 1 124 69 69 SER N N 118.062 0.001 1 125 70 70 SER C C 173.038 0.000 1 126 70 70 SER CA C 58.453 0.038 1 127 70 70 SER CB C 67.973 0.001 1 128 70 70 SER N N 121.978 0.014 1 129 71 71 SER C C 174.581 0.000 1 130 71 71 SER CA C 59.233 0.000 1 131 71 71 SER CB C 61.496 0.001 1 132 71 71 SER N N 110.143 0.002 1 133 72 72 ASN C C 175.712 0.001 1 134 72 72 ASN CA C 53.416 0.000 1 135 72 72 ASN CB C 40.644 0.000 1 136 72 72 ASN CG C 174.667 0.000 1 137 72 72 ASN N N 118.438 0.000 1 138 73 73 SER C C 175.039 0.000 1 139 73 73 SER CA C 57.493 0.000 1 140 73 73 SER CB C 66.458 0.000 1 141 73 73 SER N N 113.693 0.000 1 142 74 74 ALA C C 175.985 0.000 1 143 74 74 ALA CA C 52.383 0.008 1 144 74 74 ALA CB C 25.352 0.008 1 145 74 74 ALA N N 127.929 0.000 1 146 75 75 SER C C 173.253 0.000 1 147 75 75 SER CA C 57.183 0.000 1 148 75 75 SER CB C 64.921 0.000 1 149 75 75 SER N N 119.269 0.000 1 150 76 76 LEU C C 175.443 0.001 1 151 76 76 LEU CA C 54.667 0.076 1 152 76 76 LEU CB C 45.596 0.000 1 153 76 76 LEU CG C 28.084 0.000 1 154 76 76 LEU N N 134.076 0.002 1 155 77 77 THR C C 172.810 0.000 1 156 77 77 THR CA C 61.820 0.000 1 157 77 77 THR CB C 70.984 0.000 1 158 77 77 THR CG2 C 21.439 0.000 1 159 77 77 THR N N 124.042 0.001 1 160 78 78 ILE C C 175.050 0.000 1 161 78 78 ILE CA C 61.003 0.000 1 162 78 78 ILE CB C 41.855 0.000 1 163 78 78 ILE CG1 C 27.936 0.000 1 164 78 78 ILE CG2 C 20.485 0.000 1 165 78 78 ILE CD1 C 18.179 0.000 1 166 78 78 ILE N N 126.764 0.002 1 167 79 79 SER C C 174.776 0.000 1 168 79 79 SER CA C 55.691 0.000 1 169 79 79 SER CB C 64.099 0.000 1 170 79 79 SER N N 124.485 0.000 1 171 80 80 GLY C C 172.679 0.000 1 172 80 80 GLY CA C 48.134 0.000 1 173 80 80 GLY N N 116.121 0.024 1 174 81 81 LEU C C 175.531 0.000 1 175 81 81 LEU CA C 54.738 0.000 1 176 81 81 LEU CB C 37.158 0.000 1 177 81 81 LEU N N 126.204 0.002 1 178 82 82 LYS C C 174.675 0.000 1 179 82 82 LYS CA C 54.246 0.001 1 180 82 82 LYS CB C 36.760 0.000 1 181 82 82 LYS CG C 26.001 0.000 1 182 82 82 LYS CD C 29.565 0.000 1 183 82 82 LYS N N 129.159 0.000 1 184 83 83 THR C C 174.424 0.000 1 185 83 83 THR CA C 58.877 0.000 1 186 83 83 THR CB C 71.342 0.000 1 187 83 83 THR CG2 C 21.794 0.000 1 188 83 83 THR N N 115.332 0.000 1 189 84 84 GLU CA C 54.375 0.000 1 190 84 84 GLU CB C 32.983 0.000 1 191 84 84 GLU CG C 34.771 0.000 1 192 84 84 GLU N N 120.310 0.001 1 193 85 85 ASP C C 172.736 0.026 1 194 86 86 GLU C C 175.897 0.001 1 195 86 86 GLU CA C 58.778 0.000 1 196 86 86 GLU CB C 31.575 0.000 1 197 86 86 GLU CG C 36.520 0.000 1 198 86 86 GLU N N 122.937 0.000 1 199 87 87 ALA C C 175.472 0.000 1 200 87 87 ALA CA C 52.111 0.045 1 201 87 87 ALA CB C 19.434 0.012 1 202 87 87 ALA N N 135.590 0.060 1 203 88 88 ASP C C 175.491 0.000 1 204 88 88 ASP CA C 54.211 0.000 1 205 88 88 ASP CB C 39.907 0.000 1 206 88 88 ASP CG C 177.506 0.000 1 207 88 88 ASP N N 119.041 0.000 1 208 89 89 TYR C C 176.781 0.000 1 209 89 89 TYR CA C 57.862 0.000 1 210 89 89 TYR CB C 42.436 0.000 1 211 89 89 TYR CG C 130.399 0.000 1 212 89 89 TYR CD1 C 132.752 0.000 1 213 89 89 TYR CD2 C 132.752 0.000 1 214 89 89 TYR N N 118.737 0.002 1 215 90 90 TYR C C 175.153 0.000 1 216 90 90 TYR CA C 52.783 0.000 1 217 90 90 TYR CB C 42.634 0.000 1 218 90 90 TYR CG C 127.138 0.000 1 219 90 90 TYR CD1 C 132.560 0.367 1 220 90 90 TYR CD2 C 132.560 0.367 1 221 90 90 TYR N N 124.781 0.001 1 222 91 91 CYS C C 172.188 0.000 1 223 91 91 CYS CA C 58.544 0.000 1 224 91 91 CYS CB C 42.138 0.000 1 225 91 91 CYS N N 127.515 0.000 1 226 92 92 GLN C C 175.053 0.000 1 227 92 92 GLN CA C 55.962 0.000 1 228 92 92 GLN CB C 33.230 0.000 1 229 92 92 GLN CG C 35.824 0.000 1 230 92 92 GLN N N 119.544 0.001 1 231 93 93 SER C C 172.065 0.000 1 232 93 93 SER CA C 55.403 0.266 1 233 93 93 SER CB C 64.809 0.000 1 234 93 93 SER N N 112.754 0.002 1 235 94 94 TYR C C 174.657 0.001 1 236 94 94 TYR CA C 57.517 0.001 1 237 94 94 TYR CB C 40.673 0.000 1 238 94 94 TYR CD1 C 129.948 0.000 1 239 94 94 TYR CD2 C 129.948 0.000 1 240 94 94 TYR N N 127.206 0.002 1 241 95 95 ASP C C 177.106 0.000 1 242 95 95 ASP CA C 52.042 0.000 1 243 95 95 ASP CB C 43.074 0.000 1 244 95 95 ASP CG C 180.938 0.000 1 245 95 95 ASP N N 125.308 0.003 1 246 96 96 SER C C 173.202 0.001 1 247 97 97 SER C C 172.343 0.000 1 248 97 97 SER CA C 57.847 0.000 1 249 97 97 SER CB C 70.712 0.000 1 250 97 97 SER N N 107.480 0.000 1 251 98 98 ASN C C 172.688 0.000 1 252 98 98 ASN CA C 52.315 0.000 1 253 98 98 ASN CB C 43.103 0.000 1 254 98 98 ASN CG C 177.735 0.000 1 255 98 98 ASN N N 117.327 0.000 1 256 99 99 HIS C C 173.248 0.002 1 257 99 99 HIS CA C 52.484 0.000 1 258 99 99 HIS CB C 33.498 0.000 1 259 99 99 HIS CD2 C 114.854 0.000 1 260 99 99 HIS N N 126.631 0.002 1 261 100 100 VAL C C 174.922 0.000 1 262 100 100 VAL CA C 61.319 0.000 1 263 100 100 VAL CB C 35.070 0.000 1 264 100 100 VAL CG1 C 19.642 0.000 1 265 100 100 VAL CG2 C 19.642 0.000 1 266 100 100 VAL N N 128.022 0.002 1 267 101 101 VAL C C 174.966 0.001 1 268 101 101 VAL CA C 61.663 0.000 1 269 101 101 VAL CB C 33.089 0.000 1 270 101 101 VAL CG1 C 22.183 0.000 1 271 101 101 VAL CG2 C 22.183 0.000 1 272 101 101 VAL N N 128.287 0.002 1 273 102 102 PHE C C 175.729 0.000 1 274 102 102 PHE CA C 57.124 0.000 1 275 102 102 PHE CB C 41.347 0.000 1 276 102 102 PHE CG C 134.151 0.000 1 277 102 102 PHE CZ C 128.829 0.000 1 278 102 102 PHE N N 116.252 0.002 1 279 103 103 GLY C C 174.929 0.002 1 280 103 103 GLY CA C 46.354 0.000 1 281 103 103 GLY N N 109.398 0.060 1 282 104 104 GLY C C 173.260 0.003 1 283 104 104 GLY CA C 45.025 0.002 1 284 104 104 GLY N N 110.341 0.173 1 285 105 105 GLY C C 173.547 0.001 1 286 105 105 GLY CA C 45.073 0.014 1 287 105 105 GLY N N 106.920 0.024 1 288 106 106 THR C C 173.579 0.004 1 289 106 106 THR CA C 62.036 0.000 1 290 106 106 THR CB C 69.105 0.000 1 291 106 106 THR CG2 C 22.633 0.001 1 292 106 106 THR N N 124.508 0.002 1 293 107 107 LYS C C 174.499 0.000 1 294 107 107 LYS CA C 51.890 0.000 1 295 107 107 LYS CB C 31.743 0.000 1 296 107 107 LYS CE C 41.141 0.000 1 297 107 107 LYS N N 124.467 0.002 1 stop_ save_ save_shifts_polymorphB _Saveframe_category assigned_chemical_shifts _Details 'Assigned chemical shifts from Polymorph B recorded on Sample 2.' loop_ _Software_label $TOPSPIN $CcpNmr stop_ loop_ _Experiment_label '2D DARR C-C 20 ms' '3D CCC' '3D NCACB' '3D NCACX' '3D NCOCX' '2D NCA' '2D NCO' '3D CANCO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 6aJL2 _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 18 18 VAL C C 174.792 0.017 1 2 18 18 VAL CA C 61.237 0.000 1 3 19 19 THR C C 173.472 0.063 1 4 19 19 THR CA C 61.486 0.019 1 5 19 19 THR CB C 70.564 0.017 1 6 19 19 THR CG2 C 21.542 0.022 1 7 19 19 THR N N 126.469 0.011 1 8 20 20 ILE C C 175.826 0.049 1 9 20 20 ILE CA C 57.582 0.040 1 10 20 20 ILE CB C 39.434 0.046 1 11 20 20 ILE CG1 C 27.645 0.018 1 12 20 20 ILE CG2 C 17.830 0.011 1 13 20 20 ILE N N 125.824 0.075 1 14 21 21 SER C C 172.833 0.021 1 15 21 21 SER CA C 56.492 0.020 1 16 21 21 SER CB C 65.681 0.089 1 17 21 21 SER N N 118.269 0.020 1 18 22 22 CYS C C 174.808 0.031 1 19 22 22 CYS CA C 54.521 0.023 1 20 22 22 CYS CB C 39.615 0.054 1 21 22 22 CYS N N 120.652 0.015 1 22 23 23 THR C C 175.278 0.019 1 23 23 23 THR CA C 62.592 0.021 1 24 23 23 THR CB C 71.290 0.064 1 25 23 23 THR CG2 C 22.435 0.014 1 26 23 23 THR N N 121.708 0.044 1 27 24 24 GLY C C 174.798 0.018 1 28 24 24 GLY CA C 47.368 0.024 1 29 24 24 GLY N N 107.136 0.015 1 30 25 25 SER C C 172.904 0.019 1 31 25 25 SER CA C 58.853 0.016 1 32 25 25 SER CB C 64.937 0.035 1 33 25 25 SER N N 117.546 0.048 1 34 26 26 SER C C 173.573 0.036 1 35 26 26 SER CA C 56.692 0.037 1 36 26 26 SER CB C 66.339 0.041 1 37 26 26 SER N N 114.952 0.014 1 38 27 27 GLY C C 172.104 0.029 1 39 27 27 GLY CA C 45.200 0.049 1 40 27 27 GLY N N 106.748 0.050 1 41 28 28 SER C C 174.055 0.017 1 42 28 28 SER CA C 56.057 0.022 1 43 28 28 SER CB C 65.169 0.019 1 44 28 28 SER N N 117.136 0.004 1 45 29 29 ILE C C 173.658 0.048 1 46 29 29 ILE CA C 61.472 0.059 1 47 29 29 ILE CB C 40.723 0.043 1 48 29 29 ILE CD1 C 17.594 0.051 1 49 29 29 ILE N N 123.088 0.019 1 50 30 30 ALA C C 175.882 0.057 1 51 30 30 ALA CA C 50.146 0.075 1 52 30 30 ALA CB C 17.456 0.043 1 53 30 30 ALA N N 140.636 0.106 1 54 31 31 SER C C 171.410 0.038 1 55 31 31 SER CA C 59.406 0.041 1 56 31 31 SER CB C 69.047 0.045 1 57 31 31 SER N N 115.297 0.087 1 58 32 32 ASN C C 171.999 0.018 1 59 32 32 ASN CA C 53.614 0.041 1 60 32 32 ASN CB C 35.709 0.071 1 61 32 32 ASN CG C 178.410 0.042 1 62 32 32 ASN N N 117.697 0.040 1 63 32 32 ASN ND2 N 111.795 0.018 1 64 33 33 TYR C C 174.256 0.023 1 65 33 33 TYR CA C 53.217 0.077 1 66 33 33 TYR CB C 40.265 0.051 1 67 33 33 TYR N N 121.882 0.081 1 68 39 39 GLN C C 173.807 0.006 1 69 39 39 GLN CA C 56.513 0.000 1 70 40 40 ARG C C 174.276 0.023 1 71 40 40 ARG CA C 54.082 0.020 1 72 40 40 ARG CB C 36.000 0.003 1 73 40 40 ARG CD C 45.692 0.026 1 74 40 40 ARG N N 125.788 0.030 1 75 41 41 PRO C C 172.829 0.010 1 76 41 41 PRO CA C 61.595 0.055 1 77 41 41 PRO CB C 31.997 0.008 1 78 41 41 PRO N N 128.107 0.018 1 79 42 42 GLY C C 172.796 0.017 1 80 42 42 GLY CA C 44.593 0.021 1 81 42 42 GLY N N 117.169 0.032 1 82 43 43 SER C C 172.147 0.022 1 83 43 43 SER CA C 56.893 0.041 1 84 43 43 SER CB C 66.168 0.034 1 85 43 43 SER N N 116.771 0.053 1 86 44 44 SER CA C 56.112 0.060 1 87 44 44 SER CB C 65.263 0.045 1 88 44 44 SER N N 116.880 0.078 1 89 63 63 PHE C C 175.142 0.013 1 90 64 64 SER C C 172.358 0.014 1 91 64 64 SER CA C 56.750 0.018 1 92 64 64 SER CB C 64.372 0.055 1 93 64 64 SER N N 126.377 0.012 1 94 65 65 GLY C C 172.514 0.014 1 95 65 65 GLY CA C 44.213 0.017 1 96 65 65 GLY N N 112.798 0.013 1 97 66 66 SER C C 172.677 0.020 1 98 66 66 SER CA C 56.888 0.037 1 99 66 66 SER CB C 66.563 0.040 1 100 66 66 SER N N 118.136 0.012 1 101 67 67 ILE C C 175.025 0.032 1 102 67 67 ILE CA C 60.796 0.034 1 103 67 67 ILE CB C 42.240 0.070 1 104 67 67 ILE CG1 C 28.108 0.052 1 105 67 67 ILE CG2 C 17.564 0.027 1 106 67 67 ILE CD1 C 13.996 0.000 1 107 67 67 ILE N N 122.683 0.076 1 108 68 68 ASP C C 176.151 0.024 1 109 68 68 ASP CA C 52.685 0.030 1 110 68 68 ASP CB C 44.714 0.039 1 111 68 68 ASP CG C 179.185 0.022 1 112 68 68 ASP N N 127.862 0.021 1 113 69 69 SER C C 173.301 0.025 1 114 69 69 SER CA C 57.955 0.024 1 115 69 69 SER CB C 63.855 0.044 1 116 69 69 SER N N 121.492 0.056 1 117 70 70 SER C C 172.894 0.019 1 118 70 70 SER CA C 59.517 0.027 1 119 70 70 SER CB C 68.040 0.043 1 120 70 70 SER N N 126.214 0.047 1 121 71 71 SER C C 173.834 0.033 1 122 71 71 SER CA C 59.363 0.032 1 123 71 71 SER CB C 61.255 0.053 1 124 71 71 SER N N 109.608 0.033 1 125 72 72 ASN C C 175.289 0.078 1 126 72 72 ASN CA C 52.448 0.047 1 127 72 72 ASN CB C 41.170 0.052 1 128 72 72 ASN CG C 176.470 0.028 1 129 72 72 ASN N N 116.951 0.115 1 130 73 73 SER C C 172.836 0.028 1 131 73 73 SER CA C 56.911 0.040 1 132 73 73 SER CB C 66.057 0.077 1 133 73 73 SER N N 114.089 0.056 1 134 74 74 ALA C C 176.399 0.026 1 135 74 74 ALA CA C 50.430 0.030 1 136 74 74 ALA CB C 23.285 0.045 1 137 74 74 ALA N N 125.716 0.037 1 138 75 75 SER C C 172.778 0.027 1 139 75 75 SER CA C 56.716 0.065 1 140 75 75 SER CB C 66.396 0.084 1 141 75 75 SER N N 118.988 0.027 1 142 81 81 LEU C C 175.796 0.059 1 143 82 82 LYS C C 175.063 0.032 1 144 82 82 LYS CA C 54.898 0.035 1 145 82 82 LYS CB C 37.145 0.062 1 146 82 82 LYS CG C 26.964 0.025 1 147 82 82 LYS CD C 29.617 0.043 1 148 82 82 LYS CE C 44.529 0.020 1 149 82 82 LYS N N 131.408 0.079 1 150 83 83 THR C C 173.573 0.039 1 151 83 83 THR CA C 59.746 0.031 1 152 83 83 THR CB C 69.779 0.056 1 153 83 83 THR CG2 C 20.057 0.019 1 154 83 83 THR N N 119.241 0.018 1 155 84 84 GLU C C 174.299 0.070 1 156 84 84 GLU CA C 55.391 0.034 1 157 84 84 GLU CB C 36.091 0.030 1 158 84 84 GLU CD C 183.330 0.025 1 159 84 84 GLU N N 128.540 0.059 1 160 85 85 ASP C C 175.342 0.035 1 161 85 85 ASP CA C 52.825 0.033 1 162 85 85 ASP CB C 44.118 0.025 1 163 85 85 ASP N N 129.052 0.121 1 164 86 86 GLU C C 173.391 0.023 1 165 86 86 GLU CA C 57.153 0.039 1 166 86 86 GLU CB C 26.102 0.085 1 167 86 86 GLU N N 120.292 0.079 1 168 87 87 ALA C C 179.552 0.023 1 169 87 87 ALA CA C 53.446 0.022 1 170 87 87 ALA CB C 21.098 0.023 1 171 87 87 ALA N N 122.080 0.048 1 172 88 88 ASP C C 172.903 0.031 1 173 88 88 ASP CA C 53.947 0.031 1 174 88 88 ASP CB C 43.075 0.031 1 175 88 88 ASP CG C 182.857 0.030 1 176 88 88 ASP N N 123.290 0.041 1 177 89 89 TYR C C 174.534 0.040 1 178 89 89 TYR CA C 51.726 0.032 1 179 89 89 TYR CB C 40.322 0.078 1 180 89 89 TYR CG C 125.270 0.021 1 181 89 89 TYR CD1 C 135.855 0.029 1 182 89 89 TYR CD2 C 135.855 0.029 1 183 89 89 TYR N N 124.055 0.049 1 184 90 90 TYR C C 177.064 0.043 1 185 90 90 TYR CA C 51.518 0.038 1 186 90 90 TYR CB C 40.641 0.063 1 187 90 90 TYR N N 123.085 0.058 1 188 91 91 CYS C C 173.576 0.022 1 189 91 91 CYS CA C 58.667 0.037 1 190 91 91 CYS CB C 39.788 0.090 1 191 91 91 CYS N N 120.631 0.051 1 192 92 92 GLN C C 173.086 0.018 1 193 92 92 GLN CA C 54.843 0.040 1 194 92 92 GLN CB C 32.381 0.031 1 195 92 92 GLN N N 122.541 0.097 1 196 93 93 SER C C 171.349 0.046 1 197 93 93 SER CA C 55.031 0.034 1 198 93 93 SER CB C 65.142 0.050 1 199 93 93 SER N N 116.217 0.035 1 200 94 94 TYR C C 174.270 0.021 1 201 94 94 TYR CA C 55.623 0.020 1 202 94 94 TYR CB C 38.138 0.044 1 203 94 94 TYR CD1 C 132.921 0.014 1 204 94 94 TYR CD2 C 132.921 0.014 1 205 94 94 TYR CE1 C 117.621 0.000 1 206 94 94 TYR CE2 C 117.621 0.000 1 207 94 94 TYR CZ C 157.128 0.000 1 208 94 94 TYR N N 133.258 0.120 1 209 95 95 ASP C C 174.762 0.027 1 210 95 95 ASP CA C 52.411 0.037 1 211 95 95 ASP CB C 41.395 0.013 1 212 95 95 ASP CG C 180.624 0.009 1 213 95 95 ASP N N 126.344 0.029 1 214 96 96 SER C C 174.404 0.035 1 215 96 96 SER CA C 55.810 0.016 1 216 96 96 SER CB C 64.508 0.044 1 217 96 96 SER N N 121.163 0.055 1 218 97 97 SER C C 173.644 0.015 1 219 97 97 SER CA C 58.961 0.035 1 220 97 97 SER CB C 65.456 0.053 1 221 97 97 SER N N 120.707 0.050 1 222 98 98 ASN C C 171.618 0.033 1 223 98 98 ASN CA C 53.532 0.040 1 224 98 98 ASN CB C 38.853 0.032 1 225 98 98 ASN CG C 176.316 0.015 1 226 98 98 ASN N N 119.609 0.034 1 227 98 98 ASN ND2 N 114.714 0.003 1 228 99 99 HIS C C 172.592 0.012 1 229 99 99 HIS CA C 56.012 0.031 1 230 99 99 HIS CB C 34.983 0.036 1 231 99 99 HIS CD2 C 117.257 0.038 1 232 99 99 HIS CE1 C 137.492 0.007 1 233 99 99 HIS N N 127.761 0.018 1 234 100 100 VAL C C 174.109 0.016 1 235 100 100 VAL CA C 59.668 0.032 1 236 100 100 VAL CB C 33.913 0.036 1 237 100 100 VAL CG1 C 21.658 0.064 2 238 100 100 VAL CG2 C 22.215 0.022 2 239 100 100 VAL N N 128.377 0.032 1 240 101 101 VAL C C 173.883 0.055 1 241 101 101 VAL CA C 59.301 0.050 1 242 101 101 VAL CB C 36.614 0.079 1 243 101 101 VAL CG1 C 23.490 0.028 2 244 101 101 VAL CG2 C 23.793 0.031 2 245 101 101 VAL N N 121.772 0.076 1 246 102 102 PHE C C 175.992 0.020 1 247 102 102 PHE CA C 55.950 0.021 1 248 102 102 PHE CB C 40.946 0.026 1 249 102 102 PHE N N 125.666 0.026 1 250 103 103 GLY C C 174.524 0.039 1 251 103 103 GLY CA C 46.328 0.027 1 252 103 103 GLY N N 114.652 0.051 1 253 104 104 GLY C C 171.705 0.016 1 254 104 104 GLY CA C 46.938 0.038 1 255 104 104 GLY N N 107.030 0.010 1 256 105 105 GLY C C 173.211 0.029 1 257 105 105 GLY CA C 44.465 0.068 1 258 105 105 GLY N N 112.959 0.013 1 259 106 106 THR C C 174.315 0.036 1 260 106 106 THR CA C 62.456 0.037 1 261 106 106 THR CB C 70.901 0.057 1 262 106 106 THR CG2 C 23.335 0.036 1 263 106 106 THR N N 113.754 0.042 1 264 107 107 LYS C C 172.510 0.034 1 265 107 107 LYS CA C 55.777 0.032 1 266 107 107 LYS CB C 35.419 0.077 1 267 107 107 LYS CG C 25.776 0.021 1 268 107 107 LYS CD C 30.079 0.033 1 269 107 107 LYS CE C 42.311 0.045 1 270 107 107 LYS N N 134.728 0.051 1 271 108 108 LEU C C 175.425 0.047 1 272 108 108 LEU CA C 54.375 0.021 1 273 108 108 LEU CB C 46.870 0.022 1 274 108 108 LEU CG C 27.296 0.000 1 275 108 108 LEU N N 127.837 0.023 1 276 109 109 THR C C 173.063 0.029 1 277 109 109 THR CA C 62.759 0.031 1 278 109 109 THR CB C 70.650 0.058 1 279 109 109 THR CG2 C 20.085 0.017 1 280 109 109 THR N N 124.693 0.034 1 281 110 110 VAL C C 174.020 0.022 1 282 110 110 VAL CA C 60.196 0.020 1 283 110 110 VAL CB C 35.229 0.021 1 284 110 110 VAL CG1 C 21.294 0.014 1 285 110 110 VAL N N 126.105 0.039 1 stop_ save_ save_shifts_polymorphC _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DARR C-C 20 ms' '3D NCACB' '3D NCACX' '3D NCOCX' '3D CANCO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 6aJL2 _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 29 29 ILE C C 174.134 0.009 1 2 29 29 ILE CA C 62.072 0.000 1 3 30 30 ALA C C 174.788 0.011 1 4 30 30 ALA CA C 49.890 0.022 1 5 30 30 ALA CB C 21.299 0.011 1 6 30 30 ALA N N 129.173 0.015 1 7 31 31 SER C C 173.555 0.028 1 8 31 31 SER CA C 55.429 0.023 1 9 31 31 SER CB C 63.756 0.043 1 10 31 31 SER N N 118.733 0.037 1 11 32 32 ASN C C 169.459 0.048 1 12 32 32 ASN CA C 54.740 0.036 1 13 32 32 ASN CB C 36.068 0.072 1 14 32 32 ASN CG C 178.210 0.021 1 15 32 32 ASN N N 122.767 0.019 1 16 33 33 TYR C C 172.862 0.088 1 17 33 33 TYR CA C 57.002 0.045 1 18 33 33 TYR CB C 43.732 0.054 1 19 33 33 TYR N N 128.996 0.055 1 20 64 64 SER C C 171.798 0.000 1 21 65 65 GLY C C 172.551 0.003 1 22 65 65 GLY CA C 44.453 0.003 1 23 65 65 GLY N N 112.568 0.007 1 24 66 66 SER C C 172.575 0.017 1 25 66 66 SER CA C 57.296 0.019 1 26 66 66 SER CB C 66.813 0.004 1 27 66 66 SER N N 117.568 0.013 1 28 67 67 ILE C C 175.149 0.024 1 29 67 67 ILE CA C 60.557 0.053 1 30 67 67 ILE CB C 39.926 0.027 1 31 67 67 ILE CG1 C 27.724 0.046 1 32 67 67 ILE CG2 C 17.322 0.167 1 33 67 67 ILE CD1 C 16.450 0.020 1 34 67 67 ILE N N 123.106 0.005 1 35 68 68 ASP C C 177.365 0.063 1 36 68 68 ASP CA C 53.070 0.039 1 37 68 68 ASP CB C 43.408 0.072 1 38 68 68 ASP CG C 179.556 0.021 1 39 68 68 ASP N N 124.852 0.053 1 40 69 69 SER C C 176.006 0.022 1 41 69 69 SER CA C 56.584 0.016 1 42 69 69 SER CB C 64.493 0.092 1 43 69 69 SER N N 117.935 0.037 1 44 70 70 SER C C 173.377 0.056 1 45 70 70 SER CA C 56.216 0.023 1 46 70 70 SER CB C 66.717 0.040 1 47 70 70 SER N N 122.838 0.038 1 48 71 71 SER C C 173.781 0.042 1 49 71 71 SER CA C 58.860 0.042 1 50 71 71 SER CB C 61.307 0.056 1 51 71 71 SER N N 113.189 0.063 1 52 72 72 ASN C C 175.514 0.027 1 53 72 72 ASN CA C 52.430 0.027 1 54 72 72 ASN CB C 41.219 0.033 1 55 72 72 ASN N N 117.983 0.184 1 56 73 73 SER C C 172.791 0.001 1 57 73 73 SER CA C 56.913 0.016 1 58 73 73 SER CB C 66.114 0.000 1 59 73 73 SER N N 114.108 0.036 1 60 74 74 ALA C C 176.530 0.016 1 61 74 74 ALA CA C 50.562 0.030 1 62 74 74 ALA CB C 24.120 0.082 1 63 74 74 ALA N N 124.098 0.047 1 64 75 75 SER C C 173.480 0.453 1 65 75 75 SER CA C 56.927 0.041 1 66 75 75 SER CB C 64.550 0.040 1 67 75 75 SER N N 118.621 0.047 1 68 90 90 TYR C C 177.195 0.021 1 69 90 90 TYR CA C 51.524 0.033 1 70 90 90 TYR CB C 41.089 0.033 1 71 90 90 TYR N N 122.852 0.000 1 72 91 91 CYS C C 171.560 0.042 1 73 91 91 CYS CA C 56.952 0.020 1 74 91 91 CYS CB C 40.887 0.037 1 75 91 91 CYS N N 123.967 0.021 1 76 92 92 GLN C C 173.066 0.031 1 77 92 92 GLN CA C 54.157 0.037 1 78 92 92 GLN CB C 32.248 0.057 1 79 92 92 GLN N N 124.122 0.092 1 80 93 93 SER C C 171.343 0.016 1 81 93 93 SER CA C 54.874 0.021 1 82 93 93 SER CB C 64.275 0.039 1 83 93 93 SER N N 117.252 0.073 1 84 94 94 TYR C C 175.189 0.011 1 85 94 94 TYR CA C 55.773 0.042 1 86 94 94 TYR CB C 39.491 0.053 1 87 94 94 TYR CD1 C 131.982 0.033 1 88 94 94 TYR CD2 C 131.982 0.033 1 89 94 94 TYR CE1 C 117.601 0.000 1 90 94 94 TYR CE2 C 117.601 0.000 1 91 94 94 TYR N N 133.144 0.123 1 92 95 95 ASP C C 173.895 0.021 1 93 95 95 ASP CA C 52.404 0.019 1 94 95 95 ASP CB C 41.811 0.023 1 95 95 95 ASP CG C 180.489 0.016 1 96 95 95 ASP N N 128.283 0.007 1 97 100 100 VAL C C 174.249 0.000 1 98 101 101 VAL C C 175.371 0.006 1 99 101 101 VAL CA C 60.872 0.025 1 100 101 101 VAL CB C 33.538 0.023 1 101 101 101 VAL CG1 C 22.730 0.005 1 102 101 101 VAL N N 122.461 0.010 1 103 102 102 PHE C C 176.806 0.052 1 104 102 102 PHE CA C 55.258 0.034 1 105 102 102 PHE CB C 37.675 0.022 1 106 102 102 PHE N N 130.553 0.172 1 107 103 103 GLY C C 172.107 0.075 1 108 103 103 GLY CA C 44.728 0.039 1 109 103 103 GLY N N 107.083 0.014 1 110 104 104 GLY C C 178.175 0.020 1 111 104 104 GLY CA C 44.985 0.017 1 112 104 104 GLY N N 104.287 0.015 1 113 105 105 GLY C C 173.939 0.039 1 114 105 105 GLY CA C 49.347 0.013 1 115 105 105 GLY N N 116.478 0.031 1 116 106 106 THR C C 172.565 0.036 1 117 106 106 THR CA C 61.781 0.039 1 118 106 106 THR CB C 69.088 0.056 1 119 106 106 THR CG2 C 23.907 0.037 1 120 106 106 THR N N 121.495 0.046 1 121 108 108 LEU C C 175.241 0.015 1 122 108 108 LEU CA C 52.822 0.004 1 123 108 108 LEU CB C 39.797 0.049 1 124 109 109 THR C C 172.325 0.044 1 125 109 109 THR CA C 62.066 0.012 1 126 109 109 THR CB C 70.447 0.038 1 127 109 109 THR CG2 C 20.601 0.043 1 128 109 109 THR N N 127.601 0.006 1 129 110 110 VAL C C 173.687 0.004 1 130 110 110 VAL CA C 60.291 0.007 1 131 110 110 VAL CB C 35.303 0.006 1 132 110 110 VAL CG1 C 21.249 0.009 1 133 110 110 VAL N N 126.597 0.004 1 stop_ save_