data_25282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of native and 8M urea-denatured MJ0366 ; _BMRB_accession_number 25282 _BMRB_flat_file_name bmr25282.str _Entry_type original _Submission_date 2014-10-12 _Accession_date 2014-10-12 _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 Wang Iren . . 2 Chen Szu-Yu . . 3 Hsu Shang-Te . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 "13C chemical shifts" 533 "15N chemical shifts" 179 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-04 original BMRB . stop_ _Original_release_date 2015-09-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unraveling the folding mechanism of the smallest knotted protein, MJ0366 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25741995 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Iren . . 2 Chen Szu-Yu . . 3 Hsu Shang-Te . . stop_ _Journal_abbreviation 'J. Phys. Chem. B.' _Journal_volume 119 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4359 _Page_last 4370 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MJ0366 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MJ0366 $MJ0366 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MJ0366 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MJ0366 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MPLVGFMKEKKRATFYLYKN IDGRKLRYLLHKLENVENVD IDTLRRAIEAEKKYKRSITL TEEEEVIIQRLGKSANLLLN CELVKLDEGERA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PRO 3 3 LEU 4 4 VAL 5 5 GLY 6 6 PHE 7 7 MET 8 8 LYS 9 9 GLU 10 10 LYS 11 11 LYS 12 12 ARG 13 13 ALA 14 14 THR 15 15 PHE 16 16 TYR 17 17 LEU 18 18 TYR 19 19 LYS 20 20 ASN 21 21 ILE 22 22 ASP 23 23 GLY 24 24 ARG 25 25 LYS 26 26 LEU 27 27 ARG 28 28 TYR 29 29 LEU 30 30 LEU 31 31 HIS 32 32 LYS 33 33 LEU 34 34 GLU 35 35 ASN 36 36 VAL 37 37 GLU 38 38 ASN 39 39 VAL 40 40 ASP 41 41 ILE 42 42 ASP 43 43 THR 44 44 LEU 45 45 ARG 46 46 ARG 47 47 ALA 48 48 ILE 49 49 GLU 50 50 ALA 51 51 GLU 52 52 LYS 53 53 LYS 54 54 TYR 55 55 LYS 56 56 ARG 57 57 SER 58 58 ILE 59 59 THR 60 60 LEU 61 61 THR 62 62 GLU 63 63 GLU 64 64 GLU 65 65 GLU 66 66 VAL 67 67 ILE 68 68 ILE 69 69 GLN 70 70 ARG 71 71 LEU 72 72 GLY 73 73 LYS 74 74 SER 75 75 ALA 76 76 ASN 77 77 LEU 78 78 LEU 79 79 LEU 80 80 ASN 81 81 CYS 82 82 GLU 83 83 LEU 84 84 VAL 85 85 LYS 86 86 LEU 87 87 ASP 88 88 GLU 89 89 GLY 90 90 GLU 91 91 ARG 92 92 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2EFV "Crystal Structure Of A Hypothetical Protein(Mj0366) From Methanocaldococcus Jannaschii" 100.00 92 100.00 100.00 6.33e-57 GB AAB98357 "hypothetical protein MJ_0366 [Methanocaldococcus jannaschii DSM 2661]" 100.00 92 100.00 100.00 6.33e-57 SP Q57812 "RecName: Full=Uncharacterized protein MJ0366" 100.00 92 100.00 100.00 6.33e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MJ0366 Euryarchaeotes 2190 Archaea . Methanococcus jannaschii 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 $MJ0366 'recombinant technology' . Escherichia coli BL21(DE3) pETz2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MJ0366 0.55 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MJ0366 0.5 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' urea 8 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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' 0.1 . M pH 6 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH 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 '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HNCA' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MJ0366 _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 PRO C C 176.389 0.000 . 2 2 2 PRO CA C 63.106 0.060 . 3 2 2 PRO CB C 31.985 0.000 . 4 3 3 LEU H H 8.186 0.004 . 5 3 3 LEU C C 177.206 0.000 . 6 3 3 LEU CA C 55.101 0.038 . 7 3 3 LEU CB C 42.413 0.011 . 8 3 3 LEU N N 122.335 0.007 . 9 4 4 VAL H H 7.918 0.001 . 10 4 4 VAL C C 176.429 0.000 . 11 4 4 VAL CA C 62.291 0.051 . 12 4 4 VAL CB C 32.861 0.016 . 13 4 4 VAL N N 120.098 0.005 . 14 5 5 GLY H H 8.355 0.002 . 15 5 5 GLY C C 173.479 0.000 . 16 5 5 GLY CA C 45.218 0.025 . 17 5 5 GLY N N 112.194 0.007 . 18 6 6 PHE H H 7.975 0.001 . 19 6 6 PHE C C 175.330 0.000 . 20 6 6 PHE CA C 57.563 0.068 . 21 6 6 PHE CB C 39.941 0.043 . 22 6 6 PHE N N 119.657 0.016 . 23 7 7 MET H H 8.161 0.002 . 24 7 7 MET C C 175.394 0.000 . 25 7 7 MET CA C 55.190 0.039 . 26 7 7 MET CB C 33.184 0.017 . 27 7 7 MET N N 122.332 0.018 . 28 8 8 LYS H H 8.156 0.003 . 29 8 8 LYS C C 176.293 0.000 . 30 8 8 LYS CA C 56.660 0.048 . 31 8 8 LYS CB C 33.233 0.002 . 32 8 8 LYS N N 123.131 0.012 . 33 9 9 GLU H H 8.409 0.003 . 34 9 9 GLU C C 176.249 0.000 . 35 9 9 GLU CA C 56.562 0.056 . 36 9 9 GLU CB C 30.448 0.008 . 37 9 9 GLU N N 122.454 0.009 . 38 10 10 LYS H H 8.230 0.004 . 39 10 10 LYS C C 176.277 0.000 . 40 10 10 LYS CA C 56.370 0.047 . 41 10 10 LYS CB C 32.922 0.012 . 42 10 10 LYS N N 122.371 0.015 . 43 11 11 LYS H H 8.561 0.003 . 44 11 11 LYS C C 175.083 0.000 . 45 11 11 LYS CA C 56.211 0.056 . 46 11 11 LYS CB C 32.889 0.081 . 47 11 11 LYS N N 122.007 0.009 . 48 12 12 ARG H H 8.041 0.002 . 49 12 12 ARG C C 175.091 0.000 . 50 12 12 ARG CA C 54.957 0.036 . 51 12 12 ARG CB C 32.639 0.004 . 52 12 12 ARG N N 121.105 0.011 . 53 13 13 ALA H H 8.672 0.004 . 54 13 13 ALA C C 175.349 0.000 . 55 13 13 ALA CA C 50.808 0.017 . 56 13 13 ALA CB C 22.870 0.034 . 57 13 13 ALA N N 126.407 0.023 . 58 14 14 THR H H 8.004 0.002 . 59 14 14 THR C C 171.958 0.000 . 60 14 14 THR CA C 62.202 0.058 . 61 14 14 THR CB C 70.536 0.000 . 62 14 14 THR N N 116.971 0.019 . 63 15 15 PHE H H 8.708 0.006 . 64 15 15 PHE C C 172.963 0.000 . 65 15 15 PHE CA C 56.409 0.010 . 66 15 15 PHE CB C 42.597 0.105 . 67 15 15 PHE N N 125.257 0.023 . 68 16 16 TYR H H 9.599 0.003 . 69 16 16 TYR C C 175.791 0.000 . 70 16 16 TYR CA C 57.213 0.058 . 71 16 16 TYR CB C 40.116 0.000 . 72 16 16 TYR N N 119.917 0.013 . 73 17 17 LEU H H 9.349 0.004 . 74 17 17 LEU C C 177.966 0.000 . 75 17 17 LEU CA C 53.008 0.042 . 76 17 17 LEU CB C 45.829 0.068 . 77 17 17 LEU N N 124.387 0.013 . 78 18 18 TYR H H 7.698 0.008 . 79 18 18 TYR C C 173.742 0.000 . 80 18 18 TYR CA C 57.678 0.076 . 81 18 18 TYR CB C 39.526 0.000 . 82 18 18 TYR N N 114.976 0.020 . 83 19 19 LYS H H 6.678 0.003 . 84 19 19 LYS C C 173.546 0.000 . 85 19 19 LYS CA C 54.188 0.027 . 86 19 19 LYS CB C 36.091 0.059 . 87 19 19 LYS N N 118.108 0.012 . 88 20 20 ASN H H 7.948 0.003 . 89 20 20 ASN C C 175.021 0.000 . 90 20 20 ASN CA C 52.227 0.030 . 91 20 20 ASN CB C 36.770 0.032 . 92 20 20 ASN N N 120.106 0.013 . 93 21 21 ILE H H 7.291 0.002 . 94 21 21 ILE C C 174.094 0.000 . 95 21 21 ILE CA C 59.339 0.071 . 96 21 21 ILE CB C 40.678 0.047 . 97 21 21 ILE N N 117.802 0.024 . 98 22 22 ASP H H 7.982 0.005 . 99 22 22 ASP C C 176.194 0.000 . 100 22 22 ASP CA C 52.482 0.040 . 101 22 22 ASP CB C 42.099 0.013 . 102 22 22 ASP N N 120.145 0.015 . 103 23 23 GLY H H 8.706 0.004 . 104 23 23 GLY C C 175.867 0.000 . 105 23 23 GLY CA C 47.366 0.030 . 106 23 23 GLY N N 106.088 0.012 . 107 24 24 ARG H H 7.982 0.001 . 108 24 24 ARG C C 179.343 0.000 . 109 24 24 ARG CA C 59.436 0.066 . 110 24 24 ARG CB C 29.522 0.017 . 111 24 24 ARG N N 121.924 0.014 . 112 25 25 LYS H H 8.183 0.004 . 113 25 25 LYS C C 178.093 0.000 . 114 25 25 LYS CA C 58.495 0.040 . 115 25 25 LYS CB C 31.653 0.089 . 116 25 25 LYS N N 122.570 0.045 . 117 26 26 LEU H H 8.105 0.002 . 118 26 26 LEU C C 177.680 0.000 . 119 26 26 LEU CA C 58.897 0.057 . 120 26 26 LEU CB C 41.674 0.028 . 121 26 26 LEU N N 119.697 0.018 . 122 27 27 ARG H H 7.990 0.001 . 123 27 27 ARG C C 177.870 0.000 . 124 27 27 ARG CA C 60.502 0.036 . 125 27 27 ARG CB C 29.835 0.023 . 126 27 27 ARG N N 117.993 0.013 . 127 28 28 TYR H H 7.693 0.003 . 128 28 28 TYR C C 178.028 0.000 . 129 28 28 TYR CA C 61.130 0.074 . 130 28 28 TYR CB C 37.852 0.030 . 131 28 28 TYR N N 120.144 0.015 . 132 29 29 LEU H H 8.140 0.002 . 133 29 29 LEU C C 178.312 0.000 . 134 29 29 LEU CA C 57.582 0.064 . 135 29 29 LEU CB C 42.017 0.000 . 136 29 29 LEU N N 119.307 0.051 . 137 30 30 LEU H H 8.117 0.003 . 138 30 30 LEU C C 178.524 0.000 . 139 30 30 LEU CA C 58.108 0.026 . 140 30 30 LEU CB C 41.959 0.015 . 141 30 30 LEU N N 118.477 0.010 . 142 31 31 HIS H H 7.757 0.001 . 143 31 31 HIS C C 178.179 0.000 . 144 31 31 HIS CA C 58.609 0.032 . 145 31 31 HIS CB C 27.833 0.052 . 146 31 31 HIS N N 114.178 0.015 . 147 32 32 LYS H H 7.692 0.003 . 148 32 32 LYS C C 178.694 0.000 . 149 32 32 LYS CA C 58.226 0.047 . 150 32 32 LYS CB C 31.425 0.010 . 151 32 32 LYS N N 120.840 0.010 . 152 33 33 LEU H H 7.393 0.003 . 153 33 33 LEU C C 177.727 0.000 . 154 33 33 LEU CA C 56.163 0.013 . 155 33 33 LEU CB C 41.534 0.049 . 156 33 33 LEU N N 116.614 0.006 . 157 34 34 GLU H H 7.296 0.002 . 158 34 34 GLU C C 176.255 0.000 . 159 34 34 GLU CA C 59.385 0.067 . 160 34 34 GLU CB C 29.884 0.000 . 161 34 34 GLU N N 117.882 0.022 . 162 35 35 ASN H H 7.564 0.001 . 163 35 35 ASN C C 174.868 0.000 . 164 35 35 ASN CA C 52.320 0.028 . 165 35 35 ASN CB C 39.704 0.000 . 166 35 35 ASN N N 112.301 0.007 . 167 36 36 VAL H H 7.010 0.002 . 168 36 36 VAL C C 175.027 0.000 . 169 36 36 VAL CA C 63.557 0.048 . 170 36 36 VAL CB C 32.462 0.000 . 171 36 36 VAL N N 120.551 0.009 . 172 37 37 GLU H H 8.888 0.003 . 173 37 37 GLU C C 176.525 0.000 . 174 37 37 GLU CA C 56.867 0.032 . 175 37 37 GLU CB C 32.582 0.000 . 176 37 37 GLU N N 124.594 0.005 . 177 38 38 ASN H H 7.958 0.001 . 178 38 38 ASN HD21 H 7.399 0.000 . 179 38 38 ASN HD22 H 6.748 0.000 . 180 38 38 ASN C C 172.641 0.000 . 181 38 38 ASN CA C 52.407 0.009 . 182 38 38 ASN CB C 41.806 0.000 . 183 38 38 ASN CG C 175.686 0.001 . 184 38 38 ASN N N 116.595 0.013 . 185 38 38 ASN ND2 N 114.202 0.007 . 186 39 39 VAL H H 8.582 0.003 . 187 39 39 VAL C C 173.582 0.000 . 188 39 39 VAL CA C 60.515 0.035 . 189 39 39 VAL CB C 35.032 0.000 . 190 39 39 VAL N N 116.506 0.006 . 191 40 40 ASP H H 8.343 0.002 . 192 40 40 ASP C C 176.659 0.000 . 193 40 40 ASP CA C 53.761 0.022 . 194 40 40 ASP CB C 42.075 0.023 . 195 40 40 ASP N N 125.605 0.012 . 196 41 41 ILE H H 7.731 0.002 . 197 41 41 ILE C C 176.745 0.000 . 198 41 41 ILE CA C 63.743 0.057 . 199 41 41 ILE CB C 36.933 0.057 . 200 41 41 ILE N N 118.578 0.013 . 201 42 42 ASP H H 8.415 0.003 . 202 42 42 ASP C C 178.375 0.000 . 203 42 42 ASP CA C 58.296 0.020 . 204 42 42 ASP CB C 41.391 0.076 . 205 42 42 ASP N N 122.034 0.035 . 206 43 43 THR H H 8.046 0.002 . 207 43 43 THR C C 175.442 0.000 . 208 43 43 THR CA C 67.026 0.034 . 209 43 43 THR CB C 67.405 0.000 . 210 43 43 THR N N 118.548 0.004 . 211 44 44 LEU H H 7.969 0.002 . 212 44 44 LEU C C 177.923 0.000 . 213 44 44 LEU CA C 58.310 0.006 . 214 44 44 LEU CB C 42.487 0.019 . 215 44 44 LEU N N 120.608 0.031 . 216 45 45 ARG H H 8.682 0.003 . 217 45 45 ARG C C 178.176 0.000 . 218 45 45 ARG CA C 60.784 0.053 . 219 45 45 ARG CB C 29.711 0.079 . 220 45 45 ARG N N 117.812 0.018 . 221 46 46 ARG H H 7.816 0.002 . 222 46 46 ARG C C 178.914 0.000 . 223 46 46 ARG CA C 59.442 0.065 . 224 46 46 ARG CB C 30.415 0.007 . 225 46 46 ARG N N 117.677 0.022 . 226 47 47 ALA H H 8.450 0.003 . 227 47 47 ALA C C 179.703 0.000 . 228 47 47 ALA CA C 55.081 0.033 . 229 47 47 ALA CB C 20.861 0.044 . 230 47 47 ALA N N 120.587 0.019 . 231 48 48 ILE H H 8.474 0.003 . 232 48 48 ILE C C 177.227 0.000 . 233 48 48 ILE CA C 65.422 0.048 . 234 48 48 ILE CB C 38.195 0.140 . 235 48 48 ILE N N 119.450 0.020 . 236 49 49 GLU H H 8.073 0.003 . 237 49 49 GLU C C 176.805 0.000 . 238 49 49 GLU CA C 58.285 0.021 . 239 49 49 GLU CB C 29.912 0.022 . 240 49 49 GLU N N 117.070 0.013 . 241 50 50 ALA H H 7.029 0.006 . 242 50 50 ALA C C 177.195 0.000 . 243 50 50 ALA CA C 52.212 0.021 . 244 50 50 ALA CB C 18.767 0.033 . 245 50 50 ALA N N 121.230 0.018 . 246 51 51 GLU H H 8.834 0.005 . 247 51 51 GLU CA C 56.522 0.029 . 248 51 51 GLU CB C 29.526 0.006 . 249 51 51 GLU N N 124.040 0.012 . 250 52 52 LYS H H 8.927 0.007 . 251 52 52 LYS C C 175.098 0.000 . 252 52 52 LYS CA C 55.373 0.059 . 253 52 52 LYS CB C 28.084 0.000 . 254 52 52 LYS N N 130.487 0.013 . 255 53 53 LYS H H 7.055 0.005 . 256 53 53 LYS C C 175.856 0.000 . 257 53 53 LYS CA C 56.295 0.032 . 258 53 53 LYS CB C 33.867 0.030 . 259 53 53 LYS N N 118.255 0.027 . 260 54 54 TYR H H 8.537 0.004 . 261 54 54 TYR C C 174.196 0.000 . 262 54 54 TYR CA C 58.141 0.040 . 263 54 54 TYR CB C 37.953 0.029 . 264 54 54 TYR N N 120.149 0.055 . 265 55 55 LYS H H 8.479 0.002 . 266 55 55 LYS C C 176.734 0.000 . 267 55 55 LYS CA C 55.322 0.068 . 268 55 55 LYS CB C 34.044 0.023 . 269 55 55 LYS N N 126.448 0.015 . 270 56 56 ARG H H 8.895 0.003 . 271 56 56 ARG C C 173.959 0.000 . 272 56 56 ARG CA C 54.188 0.035 . 273 56 56 ARG CB C 32.922 0.000 . 274 56 56 ARG N N 126.516 0.005 . 275 57 57 SER H H 8.631 0.003 . 276 57 57 SER C C 173.622 0.000 . 277 57 57 SER CA C 56.812 0.062 . 278 57 57 SER CB C 64.959 0.000 . 279 57 57 SER N N 120.476 0.015 . 280 58 58 ILE H H 8.711 0.005 . 281 58 58 ILE C C 173.997 0.000 . 282 58 58 ILE CA C 59.555 0.054 . 283 58 58 ILE CB C 42.545 0.000 . 284 58 58 ILE N N 117.977 0.005 . 285 59 59 THR H H 8.458 0.002 . 286 59 59 THR C C 174.639 0.000 . 287 59 59 THR CA C 62.168 0.014 . 288 59 59 THR CB C 68.745 0.000 . 289 59 59 THR N N 119.345 0.022 . 290 60 60 LEU H H 8.719 0.003 . 291 60 60 LEU C C 178.515 0.000 . 292 60 60 LEU CA C 54.297 0.008 . 293 60 60 LEU CB C 43.491 0.000 . 294 60 60 LEU N N 127.233 0.014 . 295 61 61 THR H H 8.985 0.003 . 296 61 61 THR C C 175.728 0.000 . 297 61 61 THR CA C 60.563 0.086 . 298 61 61 THR CB C 71.046 0.057 . 299 61 61 THR N N 113.863 0.012 . 300 62 62 GLU H H 8.989 0.002 . 301 62 62 GLU C C 179.069 0.000 . 302 62 62 GLU CA C 60.493 0.050 . 303 62 62 GLU CB C 29.153 0.000 . 304 62 62 GLU N N 120.959 0.022 . 305 63 63 GLU H H 8.482 0.001 . 306 63 63 GLU C C 179.684 0.000 . 307 63 63 GLU CA C 59.685 0.046 . 308 63 63 GLU CB C 29.267 0.000 . 309 63 63 GLU N N 117.389 0.005 . 310 64 64 GLU H H 7.547 0.001 . 311 64 64 GLU C C 178.408 0.000 . 312 64 64 GLU CA C 58.561 0.047 . 313 64 64 GLU CB C 30.172 0.000 . 314 64 64 GLU N N 119.424 0.009 . 315 65 65 GLU H H 8.401 0.002 . 316 65 65 GLU C C 178.750 0.000 . 317 65 65 GLU CA C 60.252 0.038 . 318 65 65 GLU CB C 29.539 0.000 . 319 65 65 GLU N N 119.724 0.005 . 320 66 66 VAL H H 7.351 0.002 . 321 66 66 VAL C C 178.441 0.000 . 322 66 66 VAL CA C 66.427 0.075 . 323 66 66 VAL CB C 31.628 0.000 . 324 66 66 VAL N N 118.366 0.007 . 325 67 67 ILE H H 7.182 0.001 . 326 67 67 ILE C C 178.084 0.000 . 327 67 67 ILE CA C 65.278 0.062 . 328 67 67 ILE CB C 38.456 0.000 . 329 67 67 ILE N N 120.068 0.010 . 330 68 68 ILE H H 7.784 0.001 . 331 68 68 ILE C C 178.894 0.000 . 332 68 68 ILE CA C 63.589 0.043 . 333 68 68 ILE CB C 36.666 0.000 . 334 68 68 ILE N N 117.040 0.019 . 335 69 69 GLN H H 8.460 0.003 . 336 69 69 GLN C C 178.390 0.000 . 337 69 69 GLN CA C 58.939 0.063 . 338 69 69 GLN CB C 28.208 0.000 . 339 69 69 GLN N N 121.640 0.041 . 340 70 70 ARG H H 7.568 0.001 . 341 70 70 ARG C C 177.717 0.000 . 342 70 70 ARG CA C 58.844 0.080 . 343 70 70 ARG CB C 30.237 0.000 . 344 70 70 ARG N N 118.335 0.009 . 345 71 71 LEU H H 7.615 0.002 . 346 71 71 LEU C C 179.354 0.000 . 347 71 71 LEU CA C 55.398 0.053 . 348 71 71 LEU CB C 41.681 0.000 . 349 71 71 LEU N N 115.623 0.010 . 350 72 72 GLY H H 8.377 0.003 . 351 72 72 GLY C C 176.722 0.000 . 352 72 72 GLY CA C 46.494 0.032 . 353 72 72 GLY N N 110.213 0.012 . 354 73 73 LYS H H 9.645 0.003 . 355 73 73 LYS C C 177.323 0.000 . 356 73 73 LYS CA C 58.232 0.018 . 357 73 73 LYS CB C 32.667 0.000 . 358 73 73 LYS N N 125.363 0.013 . 359 74 74 SER H H 8.199 0.001 . 360 74 74 SER C C 174.033 0.000 . 361 74 74 SER CA C 60.297 0.057 . 362 74 74 SER CB C 65.147 0.000 . 363 74 74 SER N N 113.323 0.007 . 364 75 75 ALA H H 7.564 0.001 . 365 75 75 ALA C C 177.912 0.000 . 366 75 75 ALA CA C 56.742 0.036 . 367 75 75 ALA CB C 18.567 0.000 . 368 75 75 ALA N N 123.311 0.009 . 369 76 76 ASN H H 8.568 0.002 . 370 76 76 ASN C C 178.927 0.000 . 371 76 76 ASN CA C 59.113 0.045 . 372 76 76 ASN CB C 40.615 0.040 . 373 76 76 ASN N N 115.294 0.010 . 374 77 77 LEU H H 8.882 0.005 . 375 77 77 LEU C C 179.836 0.000 . 376 77 77 LEU CA C 58.431 0.045 . 377 77 77 LEU CB C 41.444 0.041 . 378 77 77 LEU N N 122.740 0.030 . 379 78 78 LEU H H 8.485 0.003 . 380 78 78 LEU C C 179.176 0.000 . 381 78 78 LEU CA C 58.225 0.043 . 382 78 78 LEU CB C 41.649 0.132 . 383 78 78 LEU N N 119.918 0.027 . 384 79 79 LEU H H 7.604 0.002 . 385 79 79 LEU C C 179.483 0.000 . 386 79 79 LEU CA C 58.081 0.010 . 387 79 79 LEU CB C 41.370 0.000 . 388 79 79 LEU N N 116.175 0.044 . 389 80 80 ASN H H 8.437 0.005 . 390 80 80 ASN HD21 H 7.438 0.000 . 391 80 80 ASN HD22 H 6.835 0.000 . 392 80 80 ASN C C 177.520 0.000 . 393 80 80 ASN CA C 58.493 0.044 . 394 80 80 ASN CB C 40.591 0.000 . 395 80 80 ASN CG C 177.375 0.000 . 396 80 80 ASN N N 122.124 0.007 . 397 80 80 ASN ND2 N 112.469 0.006 . 398 81 81 CYS H H 8.591 0.003 . 399 81 81 CYS C C 176.040 0.000 . 400 81 81 CYS CA C 64.595 0.085 . 401 81 81 CYS CB C 26.796 0.009 . 402 81 81 CYS N N 118.906 0.010 . 403 82 82 GLU H H 7.915 0.001 . 404 82 82 GLU C C 178.893 0.000 . 405 82 82 GLU CA C 58.713 0.032 . 406 82 82 GLU CB C 29.362 0.000 . 407 82 82 GLU N N 118.321 0.013 . 408 83 83 LEU H H 7.813 0.001 . 409 83 83 LEU C C 178.057 0.000 . 410 83 83 LEU CA C 58.063 0.043 . 411 83 83 LEU CB C 41.735 0.000 . 412 83 83 LEU N N 121.447 0.008 . 413 84 84 VAL H H 8.208 0.002 . 414 84 84 VAL C C 179.165 0.000 . 415 84 84 VAL CA C 66.143 0.062 . 416 84 84 VAL CB C 31.458 0.000 . 417 84 84 VAL N N 121.460 0.019 . 418 85 85 LYS H H 7.622 0.002 . 419 85 85 LYS C C 179.087 0.000 . 420 85 85 LYS CA C 59.142 0.051 . 421 85 85 LYS CB C 32.505 0.000 . 422 85 85 LYS N N 117.612 0.012 . 423 86 86 LEU H H 7.735 0.001 . 424 86 86 LEU C C 178.586 0.000 . 425 86 86 LEU CA C 56.936 0.025 . 426 86 86 LEU CB C 42.171 0.000 . 427 86 86 LEU N N 119.793 0.007 . 428 87 87 ASP H H 8.201 0.002 . 429 87 87 ASP C C 177.760 0.000 . 430 87 87 ASP CA C 55.844 0.059 . 431 87 87 ASP CB C 41.125 0.000 . 432 87 87 ASP N N 120.478 0.012 . 433 88 88 GLU H H 8.168 0.001 . 434 88 88 GLU C C 177.634 0.000 . 435 88 88 GLU CA C 57.234 0.061 . 436 88 88 GLU CB C 29.850 0.000 . 437 88 88 GLU N N 119.607 0.007 . 438 89 89 GLY H H 8.032 0.001 . 439 89 89 GLY C C 174.316 0.000 . 440 89 89 GLY CA C 45.563 0.029 . 441 89 89 GLY N N 107.795 0.003 . 442 90 90 GLU H H 8.068 0.001 . 443 90 90 GLU C C 176.386 0.000 . 444 90 90 GLU CA C 56.628 0.033 . 445 90 90 GLU CB C 30.250 0.000 . 446 90 90 GLU N N 120.284 0.002 . 447 91 91 ARG H H 8.109 0.001 . 448 91 91 ARG C C 174.971 0.000 . 449 91 91 ARG CA C 56.031 0.042 . 450 91 91 ARG CB C 30.791 0.018 . 451 91 91 ARG N N 121.857 0.003 . 452 92 92 ALA H H 7.852 0.001 . 453 92 92 ALA CA C 53.833 0.009 . 454 92 92 ALA CB C 20.169 0.000 . 455 92 92 ALA N N 130.812 0.013 . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MJ0366 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.813 0.003 . 2 1 1 MET HA H 4.891 0.000 . 3 1 1 MET CA C 53.847 0.000 . 4 1 1 MET CB C 32.715 0.000 . 5 1 1 MET N N 121.465 0.008 . 6 2 2 PRO C C 176.514 0.000 . 7 2 2 PRO CA C 63.185 0.014 . 8 2 2 PRO CB C 32.194 0.001 . 9 3 3 LEU H H 8.475 0.002 . 10 3 3 LEU HA H 4.445 0.000 . 11 3 3 LEU C C 177.387 0.001 . 12 3 3 LEU CA C 55.346 0.018 . 13 3 3 LEU CB C 42.440 0.008 . 14 3 3 LEU N N 123.095 0.021 . 15 4 4 VAL H H 8.279 0.001 . 16 4 4 VAL HA H 4.223 0.000 . 17 4 4 VAL C C 176.493 0.001 . 18 4 4 VAL CA C 62.304 0.018 . 19 4 4 VAL CB C 33.186 0.012 . 20 4 4 VAL N N 120.979 0.006 . 21 5 5 GLY H H 8.502 0.001 . 22 5 5 GLY HA2 H 3.988 0.000 . 23 5 5 GLY HA3 H 3.988 0.000 . 24 5 5 GLY C C 173.653 0.000 . 25 5 5 GLY CA C 45.251 0.010 . 26 5 5 GLY N N 112.269 0.006 . 27 6 6 PHE H H 8.213 0.001 . 28 6 6 PHE HA H 4.707 0.000 . 29 6 6 PHE C C 175.717 0.006 . 30 6 6 PHE CA C 57.871 0.016 . 31 6 6 PHE CB C 40.014 0.002 . 32 6 6 PHE N N 120.037 0.005 . 33 7 7 MET H H 8.499 0.001 . 34 7 7 MET C C 176.427 0.000 . 35 7 7 MET CA C 56.628 0.000 . 36 7 7 MET N N 122.727 0.016 . 37 8 8 LYS C C 176.500 0.003 . 38 8 8 LYS CA C 56.695 0.000 . 39 8 8 LYS CB C 33.291 0.015 . 40 9 9 GLU H H 8.612 0.004 . 41 9 9 GLU HA H 4.353 0.000 . 42 9 9 GLU C C 176.396 0.001 . 43 9 9 GLU CA C 56.571 0.000 . 44 9 9 GLU CB C 30.709 0.000 . 45 9 9 GLU N N 122.678 0.015 . 46 10 10 LYS H H 8.578 0.003 . 47 10 10 LYS C C 176.610 0.001 . 48 10 10 LYS CA C 56.555 0.022 . 49 10 10 LYS CB C 33.163 0.000 . 50 10 10 LYS N N 123.821 0.021 . 51 11 11 LYS H H 8.570 0.007 . 52 11 11 LYS HA H 4.388 0.000 . 53 11 11 LYS C C 176.687 0.002 . 54 11 11 LYS CA C 56.547 0.000 . 55 11 11 LYS CB C 33.367 0.029 . 56 11 11 LYS N N 123.707 0.019 . 57 12 12 ARG H H 8.677 0.002 . 58 12 12 ARG HA H 4.402 0.000 . 59 12 12 ARG C C 176.067 0.001 . 60 12 12 ARG CA C 56.280 0.050 . 61 12 12 ARG CB C 31.255 0.009 . 62 12 12 ARG N N 123.736 0.028 . 63 13 13 ALA H H 8.586 0.001 . 64 13 13 ALA HA H 4.432 0.000 . 65 13 13 ALA C C 177.607 0.001 . 66 13 13 ALA CA C 52.542 0.020 . 67 13 13 ALA CB C 19.550 0.003 . 68 13 13 ALA N N 126.234 0.011 . 69 14 14 THR H H 8.236 0.001 . 70 14 14 THR HA H 4.332 0.000 . 71 14 14 THR C C 173.963 0.000 . 72 14 14 THR CA C 61.933 0.031 . 73 14 14 THR CB C 70.156 0.040 . 74 14 14 THR N N 114.114 0.005 . 75 15 15 PHE H H 8.288 0.003 . 76 15 15 PHE HA H 4.693 0.000 . 77 15 15 PHE C C 174.934 0.001 . 78 15 15 PHE CA C 57.609 0.011 . 79 15 15 PHE CB C 40.211 0.003 . 80 15 15 PHE N N 122.747 0.018 . 81 16 16 TYR H H 8.309 0.007 . 82 16 16 TYR HA H 4.583 0.000 . 83 16 16 TYR C C 175.026 0.000 . 84 16 16 TYR CA C 57.733 0.057 . 85 16 16 TYR CB C 39.387 0.021 . 86 16 16 TYR N N 122.578 0.061 . 87 17 17 LEU H H 8.214 0.001 . 88 17 17 LEU HA H 4.360 0.000 . 89 17 17 LEU C C 176.443 0.000 . 90 17 17 LEU CA C 54.937 0.054 . 91 17 17 LEU CB C 42.863 0.001 . 92 17 17 LEU N N 124.392 0.011 . 93 18 18 TYR H H 8.305 0.004 . 94 18 18 TYR HA H 4.658 0.000 . 95 18 18 TYR C C 175.710 0.003 . 96 18 18 TYR CA C 57.849 0.010 . 97 18 18 TYR CB C 39.088 0.023 . 98 18 18 TYR N N 121.564 0.071 . 99 19 19 LYS H H 8.451 0.004 . 100 19 19 LYS HA H 4.426 0.000 . 101 19 19 LYS C C 175.853 0.000 . 102 19 19 LYS CA C 56.322 0.027 . 103 19 19 LYS CB C 33.801 0.013 . 104 19 19 LYS N N 123.027 0.026 . 105 20 20 ASN H H 8.616 0.002 . 106 20 20 ASN HA H 4.812 0.000 . 107 20 20 ASN C C 175.325 0.001 . 108 20 20 ASN CA C 53.403 0.010 . 109 20 20 ASN CB C 38.996 0.002 . 110 20 20 ASN N N 120.710 0.007 . 111 21 21 ILE H H 8.308 0.005 . 112 21 21 ILE HA H 4.244 0.000 . 113 21 21 ILE C C 175.805 0.004 . 114 21 21 ILE CA C 61.443 0.021 . 115 21 21 ILE CB C 39.074 0.014 . 116 21 21 ILE N N 121.345 0.006 . 117 22 22 ASP H H 8.502 0.004 . 118 22 22 ASP HA H 4.719 0.000 . 119 22 22 ASP C C 176.845 0.000 . 120 22 22 ASP CA C 54.418 0.046 . 121 22 22 ASP CB C 41.491 0.024 . 122 22 22 ASP N N 123.925 0.028 . 123 23 23 GLY H H 8.485 0.001 . 124 23 23 GLY HA2 H 4.031 0.000 . 125 23 23 GLY HA3 H 4.031 0.000 . 126 23 23 GLY C C 174.552 0.001 . 127 23 23 GLY CA C 45.795 0.012 . 128 23 23 GLY N N 109.963 0.009 . 129 24 24 ARG H H 8.263 0.004 . 130 24 24 ARG HA H 4.378 0.000 . 131 24 24 ARG C C 176.575 0.000 . 132 24 24 ARG CA C 56.736 0.039 . 133 24 24 ARG CB C 30.852 0.019 . 134 24 24 ARG N N 120.485 0.016 . 135 25 25 LYS H H 8.408 0.004 . 136 25 25 LYS HA H 4.402 0.000 . 137 25 25 LYS C C 176.557 0.003 . 138 25 25 LYS CA C 56.493 0.070 . 139 25 25 LYS CB C 33.091 0.012 . 140 25 25 LYS N N 122.062 0.009 . 141 26 26 LEU H H 8.369 0.002 . 142 26 26 LEU HA H 4.404 0.000 . 143 26 26 LEU C C 177.157 0.001 . 144 26 26 LEU CA C 55.187 0.024 . 145 26 26 LEU CB C 42.587 0.004 . 146 26 26 LEU N N 123.832 0.032 . 147 27 27 ARG H H 8.523 0.002 . 148 27 27 ARG HA H 4.360 0.000 . 149 27 27 ARG C C 175.928 0.000 . 150 27 27 ARG CA C 56.400 0.027 . 151 27 27 ARG CB C 31.195 0.008 . 152 27 27 ARG N N 122.083 0.015 . 153 28 28 TYR H H 8.333 0.003 . 154 28 28 TYR HA H 4.675 0.000 . 155 28 28 TYR C C 175.381 0.004 . 156 28 28 TYR CA C 57.631 0.000 . 157 28 28 TYR CB C 39.141 0.005 . 158 28 28 TYR N N 121.353 0.033 . 159 29 29 LEU H H 8.390 0.001 . 160 29 29 LEU HA H 4.433 0.000 . 161 29 29 LEU C C 176.786 0.003 . 162 29 29 LEU CA C 54.908 0.034 . 163 29 29 LEU CB C 42.666 0.037 . 164 29 29 LEU N N 124.304 0.012 . 165 30 30 LEU H H 8.367 0.001 . 166 30 30 LEU HA H 4.396 0.000 . 167 30 30 LEU C C 177.169 0.004 . 168 30 30 LEU CA C 55.308 0.082 . 169 30 30 LEU CB C 42.658 0.040 . 170 30 30 LEU N N 123.356 0.018 . 171 31 31 HIS H H 8.678 0.007 . 172 31 31 HIS HA H 4.784 0.000 . 173 31 31 HIS C C 174.500 0.008 . 174 31 31 HIS CA C 55.421 0.044 . 175 31 31 HIS CB C 29.628 0.000 . 176 31 31 HIS N N 120.014 0.030 . 177 32 32 LYS H H 8.569 0.007 . 178 32 32 LYS HA H 4.388 0.000 . 179 32 32 LYS C C 176.295 0.000 . 180 32 32 LYS CA C 56.667 0.000 . 181 32 32 LYS CB C 33.399 0.000 . 182 32 32 LYS N N 123.659 0.027 . 183 33 33 LEU H H 8.574 0.006 . 184 33 33 LEU HA H 4.417 0.000 . 185 33 33 LEU C C 177.202 0.001 . 186 33 33 LEU CA C 55.267 0.020 . 187 33 33 LEU CB C 42.413 0.004 . 188 33 33 LEU N N 124.350 0.021 . 189 34 34 GLU H H 8.640 0.002 . 190 34 34 GLU HA H 4.400 0.000 . 191 34 34 GLU C C 176.101 0.003 . 192 34 34 GLU CA C 56.472 0.007 . 193 34 34 GLU CB C 30.731 0.013 . 194 34 34 GLU N N 121.978 0.011 . 195 35 35 ASN H H 8.652 0.002 . 196 35 35 ASN HA H 4.814 0.000 . 197 35 35 ASN C C 175.168 0.000 . 198 35 35 ASN CA C 53.435 0.027 . 199 35 35 ASN CB C 38.972 0.030 . 200 35 35 ASN N N 119.996 0.014 . 201 36 36 VAL H H 8.215 0.004 . 202 36 36 VAL HA H 4.231 0.000 . 203 36 36 VAL C C 175.978 0.003 . 204 36 36 VAL CA C 62.412 0.019 . 205 36 36 VAL CB C 32.947 0.001 . 206 36 36 VAL N N 119.963 0.019 . 207 37 37 GLU H H 8.578 0.004 . 208 37 37 GLU HA H 4.391 0.000 . 209 37 37 GLU C C 176.131 0.004 . 210 37 37 GLU CA C 56.602 0.041 . 211 37 37 GLU CB C 30.528 0.015 . 212 37 37 GLU N N 123.691 0.020 . 213 38 38 ASN H H 8.585 0.001 . 214 38 38 ASN HA H 4.831 0.000 . 215 38 38 ASN C C 175.063 0.002 . 216 38 38 ASN CA C 53.394 0.032 . 217 38 38 ASN CB C 39.060 0.010 . 218 38 38 ASN N N 120.215 0.019 . 219 39 39 VAL H H 8.180 0.002 . 220 39 39 VAL HA H 4.238 0.000 . 221 39 39 VAL C C 175.566 0.001 . 222 39 39 VAL CA C 62.174 0.046 . 223 39 39 VAL CB C 33.136 0.017 . 224 39 39 VAL N N 119.807 0.006 . 225 40 40 ASP H H 8.516 0.003 . 226 40 40 ASP HA H 4.772 0.000 . 227 40 40 ASP C C 176.494 0.009 . 228 40 40 ASP CA C 54.299 0.015 . 229 40 40 ASP CB C 41.415 0.003 . 230 40 40 ASP N N 123.981 0.019 . 231 41 41 ILE H H 8.224 0.002 . 232 41 41 ILE HA H 4.194 0.000 . 233 41 41 ILE C C 176.230 0.002 . 234 41 41 ILE CA C 62.002 0.018 . 235 41 41 ILE CB C 38.977 0.008 . 236 41 41 ILE N N 121.258 0.013 . 237 42 42 ASP H H 8.495 0.004 . 238 42 42 ASP HA H 4.740 0.000 . 239 42 42 ASP C C 177.195 0.003 . 240 42 42 ASP CA C 55.345 0.018 . 241 42 42 ASP CB C 41.320 0.022 . 242 42 42 ASP N N 122.996 0.028 . 243 43 43 THR H H 8.145 0.001 . 244 43 43 THR HA H 4.266 0.000 . 245 43 43 THR C C 175.291 0.001 . 246 43 43 THR CA C 63.366 0.034 . 247 43 43 THR CB C 69.496 0.008 . 248 43 43 THR N N 114.675 0.011 . 249 44 44 LEU H H 8.129 0.001 . 250 44 44 LEU HA H 4.374 0.000 . 251 44 44 LEU C C 177.625 0.002 . 252 44 44 LEU CA C 56.251 0.126 . 253 44 44 LEU CB C 42.198 0.009 . 254 44 44 LEU N N 123.560 0.011 . 255 45 45 ARG H H 8.326 0.005 . 256 45 45 ARG HA H 4.280 0.000 . 257 45 45 ARG C C 176.731 0.003 . 258 45 45 ARG CA C 56.753 0.014 . 259 45 45 ARG CB C 30.641 0.022 . 260 45 45 ARG N N 121.297 0.046 . 261 46 46 ARG H H 8.391 0.002 . 262 46 46 ARG HA H 4.370 0.000 . 263 46 46 ARG C C 176.506 0.002 . 264 46 46 ARG CA C 56.686 0.016 . 265 46 46 ARG CB C 31.055 0.046 . 266 46 46 ARG N N 121.971 0.017 . 267 47 47 ALA H H 8.408 0.010 . 268 47 47 ALA HA H 4.173 0.000 . 269 47 47 ALA C C 178.078 0.000 . 270 47 47 ALA CA C 52.966 0.020 . 271 47 47 ALA CB C 19.082 0.007 . 272 47 47 ALA N N 125.387 0.019 . 273 48 48 ILE H H 8.244 0.003 . 274 48 48 ILE HA H 4.177 0.000 . 275 48 48 ILE C C 176.773 0.001 . 276 48 48 ILE CA C 61.939 0.026 . 277 48 48 ILE CB C 38.812 0.147 . 278 48 48 ILE N N 120.286 0.026 . 279 49 49 GLU H H 8.540 0.005 . 280 49 49 GLU HA H 4.345 0.000 . 281 49 49 GLU C C 176.556 0.002 . 282 49 49 GLU CA C 56.943 0.031 . 283 49 49 GLU CB C 30.207 0.022 . 284 49 49 GLU N N 124.202 0.051 . 285 50 50 ALA H H 8.317 0.001 . 286 50 50 ALA HA H 4.347 0.000 . 287 50 50 ALA C C 177.950 0.001 . 288 50 50 ALA CA C 53.020 0.021 . 289 50 50 ALA CB C 19.283 0.003 . 290 50 50 ALA N N 124.460 0.011 . 291 51 51 GLU H H 8.372 0.002 . 292 51 51 GLU HA H 4.301 0.000 . 293 51 51 GLU C C 176.766 0.000 . 294 51 51 GLU CA C 56.977 0.039 . 295 51 51 GLU CB C 30.312 0.047 . 296 51 51 GLU N N 119.850 0.007 . 297 52 52 LYS H H 8.384 0.004 . 298 52 52 LYS HA H 4.382 0.000 . 299 52 52 LYS C C 176.507 0.001 . 300 52 52 LYS CA C 56.690 0.000 . 301 52 52 LYS CB C 33.073 0.001 . 302 52 52 LYS N N 122.584 0.011 . 303 53 53 LYS H H 8.346 0.001 . 304 53 53 LYS HA H 4.360 0.000 . 305 53 53 LYS C C 176.367 0.000 . 306 53 53 LYS CA C 56.562 0.036 . 307 53 53 LYS CB C 33.297 0.000 . 308 53 53 LYS N N 122.226 0.006 . 309 56 56 ARG C C 176.384 0.000 . 310 56 56 ARG CA C 56.288 0.017 . 311 56 56 ARG CB C 31.311 0.003 . 312 57 57 SER H H 8.626 0.002 . 313 57 57 SER HA H 4.592 0.000 . 314 57 57 SER C C 174.483 0.001 . 315 57 57 SER CA C 58.408 0.021 . 316 57 57 SER CB C 64.012 0.004 . 317 57 57 SER N N 118.173 0.010 . 318 58 58 ILE H H 8.379 0.003 . 319 58 58 ILE HA H 4.363 0.000 . 320 58 58 ILE C C 176.214 0.001 . 321 58 58 ILE CA C 61.384 0.016 . 322 58 58 ILE CB C 39.271 0.012 . 323 58 58 ILE N N 122.536 0.009 . 324 59 59 THR H H 8.369 0.001 . 325 59 59 THR HA H 4.477 0.000 . 326 59 59 THR C C 174.440 0.000 . 327 59 59 THR CA C 61.870 0.028 . 328 59 59 THR CB C 70.180 0.005 . 329 59 59 THR N N 118.290 0.014 . 330 60 60 LEU H H 8.495 0.001 . 331 60 60 LEU HA H 4.549 0.000 . 332 60 60 LEU C C 177.603 0.002 . 333 60 60 LEU CA C 55.391 0.027 . 334 60 60 LEU CB C 42.684 0.003 . 335 60 60 LEU N N 125.173 0.010 . 336 61 61 THR H H 8.355 0.003 . 337 61 61 THR HA H 4.447 0.000 . 338 61 61 THR C C 174.902 0.001 . 339 61 61 THR CA C 62.116 0.039 . 340 61 61 THR CB C 70.248 0.009 . 341 61 61 THR N N 114.599 0.006 . 342 62 62 GLU H H 8.622 0.004 . 343 62 62 GLU HA H 4.358 0.000 . 344 62 62 GLU C C 176.809 0.002 . 345 62 62 GLU CA C 57.351 0.010 . 346 62 62 GLU CB C 30.207 0.021 . 347 62 62 GLU N N 122.573 0.021 . 348 63 63 GLU H H 8.517 0.001 . 349 63 63 GLU HA H 4.328 0.000 . 350 63 63 GLU C C 176.794 0.009 . 351 63 63 GLU CA C 57.239 0.031 . 352 63 63 GLU CB C 30.266 0.025 . 353 63 63 GLU N N 120.834 0.009 . 354 64 64 GLU H H 8.371 0.001 . 355 64 64 GLU HA H 4.309 0.000 . 356 64 64 GLU C C 176.652 0.004 . 357 64 64 GLU CA C 57.174 0.035 . 358 64 64 GLU CB C 30.528 0.055 . 359 64 64 GLU N N 121.144 0.040 . 360 65 65 GLU H H 8.467 0.003 . 361 65 65 GLU HA H 4.327 0.000 . 362 65 65 GLU C C 176.550 0.004 . 363 65 65 GLU CA C 57.109 0.015 . 364 65 65 GLU CB C 30.345 0.019 . 365 65 65 GLU N N 121.751 0.034 . 366 66 66 VAL H H 8.239 0.004 . 367 66 66 VAL HA H 4.139 0.000 . 368 66 66 VAL C C 176.217 0.001 . 369 66 66 VAL CA C 63.108 0.006 . 370 66 66 VAL CB C 32.699 0.006 . 371 66 66 VAL N N 121.875 0.016 . 372 67 67 ILE H H 8.291 0.002 . 373 67 67 ILE HA H 4.197 0.000 . 374 67 67 ILE C C 176.483 0.016 . 375 67 67 ILE CA C 61.500 0.024 . 376 67 67 ILE CB C 38.442 0.005 . 377 67 67 ILE N N 125.166 0.012 . 378 68 68 ILE H H 8.402 0.009 . 379 68 68 ILE HA H 4.406 0.000 . 380 68 68 ILE C C 176.612 0.001 . 381 68 68 ILE CA C 61.666 0.090 . 382 68 68 ILE CB C 38.397 0.000 . 383 68 68 ILE N N 125.415 0.024 . 384 69 69 GLN H H 8.552 0.004 . 385 69 69 GLN HA H 4.370 0.000 . 386 69 69 GLN C C 176.141 0.000 . 387 69 69 GLN CA C 56.451 0.074 . 388 69 69 GLN CB C 29.617 0.090 . 389 69 69 GLN N N 124.363 0.029 . 390 70 70 ARG H H 8.562 0.001 . 391 70 70 ARG HA H 4.412 0.000 . 392 70 70 ARG C C 176.381 0.004 . 393 70 70 ARG CA C 56.413 0.076 . 394 70 70 ARG CB C 30.886 0.013 . 395 70 70 ARG N N 123.396 0.069 . 396 71 71 LEU H H 8.445 0.004 . 397 71 71 LEU HA H 4.437 0.000 . 398 71 71 LEU C C 177.916 0.001 . 399 71 71 LEU CA C 55.323 0.012 . 400 71 71 LEU CB C 42.728 0.027 . 401 71 71 LEU N N 123.137 0.026 . 402 72 72 GLY H H 8.490 0.002 . 403 72 72 GLY HA2 H 4.067 0.000 . 404 72 72 GLY HA3 H 4.067 0.000 . 405 72 72 GLY C C 174.087 0.001 . 406 72 72 GLY CA C 45.289 0.008 . 407 72 72 GLY N N 109.580 0.008 . 408 73 73 LYS H H 8.370 0.002 . 409 73 73 LYS HA H 4.437 0.000 . 410 73 73 LYS C C 176.889 0.001 . 411 73 73 LYS CA C 56.767 0.126 . 412 73 73 LYS CB C 33.495 0.010 . 413 73 73 LYS N N 121.037 0.040 . 414 74 74 SER H H 8.525 0.001 . 415 74 74 SER HA H 4.535 0.000 . 416 74 74 SER C C 174.445 0.004 . 417 74 74 SER CA C 58.529 0.026 . 418 74 74 SER CB C 64.094 0.008 . 419 74 74 SER N N 117.081 0.007 . 420 75 75 ALA H H 8.472 0.002 . 421 75 75 ALA HA H 4.396 0.000 . 422 75 75 ALA C C 177.329 0.001 . 423 75 75 ALA CA C 52.842 0.016 . 424 75 75 ALA CB C 19.427 0.002 . 425 75 75 ALA N N 125.893 0.012 . 426 76 76 ASN H H 8.482 0.001 . 427 76 76 ASN HA H 4.761 0.000 . 428 76 76 ASN C C 175.157 0.002 . 429 76 76 ASN CA C 53.359 0.032 . 430 76 76 ASN CB C 38.857 0.035 . 431 76 76 ASN N N 117.793 0.006 . 432 77 77 LEU H H 8.279 0.003 . 433 77 77 LEU HA H 4.407 0.000 . 434 77 77 LEU C C 177.035 0.002 . 435 77 77 LEU CA C 55.423 0.023 . 436 77 77 LEU CB C 42.557 0.023 . 437 77 77 LEU N N 122.748 0.012 . 438 78 78 LEU H H 8.378 0.001 . 439 78 78 LEU HA H 4.466 0.000 . 440 78 78 LEU C C 177.129 0.003 . 441 78 78 LEU CA C 55.152 0.026 . 442 78 78 LEU CB C 42.301 0.062 . 443 78 78 LEU N N 123.017 0.031 . 444 79 79 LEU H H 8.332 0.003 . 445 79 79 LEU HA H 4.441 0.000 . 446 79 79 LEU C C 177.198 0.006 . 447 79 79 LEU CA C 55.117 0.023 . 448 79 79 LEU CB C 42.747 0.040 . 449 79 79 LEU N N 122.983 0.013 . 450 80 80 ASN H H 8.655 0.001 . 451 80 80 ASN HA H 4.808 0.000 . 452 80 80 ASN C C 175.424 0.002 . 453 80 80 ASN CA C 53.634 0.027 . 454 80 80 ASN CB C 38.850 0.026 . 455 80 80 ASN N N 119.689 0.034 . 456 81 81 CYS H H 8.436 0.001 . 457 81 81 CYS HA H 4.601 0.000 . 458 81 81 CYS C C 174.379 0.001 . 459 81 81 CYS CA C 58.706 0.018 . 460 81 81 CYS CB C 28.347 0.004 . 461 81 81 CYS N N 119.185 0.007 . 462 82 82 GLU H H 8.589 0.007 . 463 82 82 GLU HA H 4.396 0.000 . 464 82 82 GLU C C 176.216 0.003 . 465 82 82 GLU CA C 56.730 0.058 . 466 82 82 GLU CB C 30.383 0.094 . 467 82 82 GLU N N 122.847 0.055 . 468 83 83 LEU H H 8.275 0.002 . 469 83 83 LEU HA H 4.461 0.000 . 470 83 83 LEU C C 177.102 0.003 . 471 83 83 LEU CA C 55.276 0.018 . 472 83 83 LEU CB C 42.500 0.025 . 473 83 83 LEU N N 123.191 0.031 . 474 84 84 VAL H H 8.261 0.003 . 475 84 84 VAL HA H 4.157 0.000 . 476 84 84 VAL C C 175.785 0.001 . 477 84 84 VAL CA C 62.391 0.017 . 478 84 84 VAL CB C 32.931 0.070 . 479 84 84 VAL N N 121.941 0.023 . 480 85 85 LYS H H 8.538 0.002 . 481 85 85 LYS HA H 4.453 0.000 . 482 85 85 LYS C C 176.268 0.001 . 483 85 85 LYS CA C 56.154 0.017 . 484 85 85 LYS CB C 33.207 0.027 . 485 85 85 LYS N N 126.193 0.008 . 486 86 86 LEU H H 8.537 0.002 . 487 86 86 LEU HA H 4.453 0.000 . 488 86 86 LEU C C 177.086 0.000 . 489 86 86 LEU CA C 55.149 0.016 . 490 86 86 LEU CB C 42.750 0.006 . 491 86 86 LEU N N 125.123 0.017 . 492 87 87 ASP H H 8.603 0.001 . 493 87 87 ASP HA H 4.716 0.000 . 494 87 87 ASP C C 176.344 0.002 . 495 87 87 ASP CA C 54.337 0.018 . 496 87 87 ASP CB C 41.422 0.015 . 497 87 87 ASP N N 121.556 0.018 . 498 88 88 GLU H H 8.547 0.002 . 499 88 88 GLU HA H 4.371 0.000 . 500 88 88 GLU C C 176.978 0.003 . 501 88 88 GLU CA C 56.936 0.013 . 502 88 88 GLU CB C 30.367 0.026 . 503 88 88 GLU N N 121.714 0.011 . 504 89 89 GLY H H 8.546 0.001 . 505 89 89 GLY HA2 H 4.051 0.000 . 506 89 89 GLY HA3 H 4.051 0.000 . 507 89 89 GLY C C 174.064 0.001 . 508 89 89 GLY CA C 45.353 0.011 . 509 89 89 GLY N N 109.384 0.005 . 510 90 90 GLU H H 8.345 0.002 . 511 90 90 GLU HA H 4.388 0.000 . 512 90 90 GLU C C 176.426 0.009 . 513 90 90 GLU CA C 56.550 0.192 . 514 90 90 GLU CB C 30.476 0.028 . 515 90 90 GLU N N 120.597 0.021 . 516 91 91 ARG H H 8.413 0.006 . 517 91 91 ARG HA H 4.443 0.000 . 518 91 91 ARG C C 175.191 0.002 . 519 91 91 ARG CA C 54.090 0.015 . 520 91 91 ARG CB C 31.058 0.050 . 521 91 91 ARG N N 122.462 0.025 . 522 92 92 ALA H H 8.171 0.003 . 523 92 92 ALA HA H 4.224 0.000 . 524 92 92 ALA C C 177.500 0.000 . 525 92 92 ALA CA C 56.223 0.000 . 526 92 92 ALA CB C 20.085 0.000 . 527 92 92 ALA N N 131.209 0.049 . stop_ save_