data_34018 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lactococcin A immunity protein ; _BMRB_accession_number 34018 _BMRB_flat_file_name bmr34018.str _Entry_type original _Submission_date 2016-07-01 _Accession_date 2016-07-01 _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 Persson C. . . 2 Fuochi V. . . 3 Pedersen A. . . 4 Karlsson B. G. . 5 Nissen-Meyer J. . . 6 Kristiansen P. E. . 7 Oppegard C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 394 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-11-14 original author 'original release' stop_ _Original_release_date 2016-11-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear Magnetic Resonance Structure and Mutational Analysis of the Lactococcin A Immunity Protein. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27808503 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kristiansen P. E. . 2 Persson C. . . 3 Fuochi V. . . 4 Pedersen A. . . 5 Karlsson G. B. . 6 Nissen-Meyer J. . . 7 Oppegard C. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 55 _Journal_issue 45 _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6250 _Page_last 6257 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lactococcin-A immunity protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 13273.202 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MSGSHHHHHHSSGIEGRGRM KKKQIEFENELRSMLATALE KDISQEERNALNIAEKALDN SEYLPKIILNLRKALTPLAI NRTLNHDLSELYKFITSSKA SNKNLGGGLIMSWGRLF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ILE 15 GLU 16 GLY 17 ARG 18 GLY 19 ARG 20 MET 21 LYS 22 LYS 23 LYS 24 GLN 25 ILE 26 GLU 27 PHE 28 GLU 29 ASN 30 GLU 31 LEU 32 ARG 33 SER 34 MET 35 LEU 36 ALA 37 THR 38 ALA 39 LEU 40 GLU 41 LYS 42 ASP 43 ILE 44 SER 45 GLN 46 GLU 47 GLU 48 ARG 49 ASN 50 ALA 51 LEU 52 ASN 53 ILE 54 ALA 55 GLU 56 LYS 57 ALA 58 LEU 59 ASP 60 ASN 61 SER 62 GLU 63 TYR 64 LEU 65 PRO 66 LYS 67 ILE 68 ILE 69 LEU 70 ASN 71 LEU 72 ARG 73 LYS 74 ALA 75 LEU 76 THR 77 PRO 78 LEU 79 ALA 80 ILE 81 ASN 82 ARG 83 THR 84 LEU 85 ASN 86 HIS 87 ASP 88 LEU 89 SER 90 GLU 91 LEU 92 TYR 93 LYS 94 PHE 95 ILE 96 THR 97 SER 98 SER 99 LYS 100 ALA 101 SER 102 ASN 103 LYS 104 ASN 105 LEU 106 GLY 107 GLY 108 GLY 109 LEU 110 ILE 111 MET 112 SER 113 TRP 114 GLY 115 ARG 116 LEU 117 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Lactococcus lactis' 1360 Bacteria . Lactococcus lactis lciA 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.4 . M pH 7.0 . pH pressure 1 . atm temperature 298 . 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 12 12 SER C C 175.106 . 1 2 12 12 SER CA C 58.899 0.0 1 3 12 12 SER CB C 63.862 . 1 4 13 13 GLY H H 8.366 0.007 1 5 13 13 GLY HA3 H 3.923 . 1 6 13 13 GLY C C 174.362 . 1 7 13 13 GLY CA C 45.616 0.0 1 8 13 13 GLY N N 110.719 0.009 1 9 14 14 ILE H H 7.940 0.004 1 10 14 14 ILE HA H 4.041 0.002 1 11 14 14 ILE HB H 1.776 0.002 1 12 14 14 ILE HG12 H 1.340 0.006 2 13 14 14 ILE HG13 H 1.077 0.004 2 14 14 14 ILE HG2 H 0.807 0.006 1 15 14 14 ILE HD1 H 0.764 0.001 1 16 14 14 ILE C C 176.658 . 1 17 14 14 ILE CA C 61.730 0.082 1 18 14 14 ILE CB C 38.607 0.028 1 19 14 14 ILE CG1 C 27.340 0.028 1 20 14 14 ILE CG2 C 17.485 0.015 1 21 14 14 ILE CD1 C 13.095 0.007 1 22 14 14 ILE N N 119.722 0.022 1 23 15 15 GLU H H 8.512 0.005 1 24 15 15 GLU HA H 4.173 0.001 1 25 15 15 GLU HB2 H 1.970 0.002 2 26 15 15 GLU HB3 H 1.901 0.004 2 27 15 15 GLU HG3 H 2.199 0.008 1 28 15 15 GLU C C 177.283 . 1 29 15 15 GLU CA C 57.268 0.094 1 30 15 15 GLU CB C 29.868 0.033 1 31 15 15 GLU CG C 36.280 0.018 1 32 15 15 GLU N N 124.059 0.03 1 33 16 16 GLY H H 8.328 0.006 1 34 16 16 GLY HA3 H 3.898 . 1 35 16 16 GLY C C 174.796 . 1 36 16 16 GLY CA C 45.881 0.0 1 37 16 16 GLY N N 109.626 0.043 1 38 17 17 ARG H H 8.195 0.014 1 39 17 17 ARG C C 177.516 . 1 40 17 17 ARG CA C 57.316 0.001 1 41 17 17 ARG CB C 30.378 . 1 42 17 17 ARG N N 120.851 0.002 1 43 18 18 GLY H H 8.522 0.005 1 44 18 18 GLY CA C 46.216 0.001 1 45 18 18 GLY N N 109.382 0.0 1 46 19 19 ARG H H 8.133 0.005 1 47 19 19 ARG C C 177.429 . 1 48 19 19 ARG CA C 57.684 . 1 49 19 19 ARG CB C 30.212 . 1 50 19 19 ARG N N 121.322 0.001 1 51 20 20 MET H H 8.175 0.006 1 52 20 20 MET CA C 57.127 0.001 1 53 20 20 MET CB C 32.544 . 1 54 20 20 MET N N 119.751 0.003 1 55 24 24 GLN HA H 4.011 . 1 56 24 24 GLN HB2 H 2.075 0.003 2 57 24 24 GLN HB3 H 2.227 0.002 2 58 24 24 GLN C C 177.571 . 1 59 25 25 ILE H H 8.063 0.006 1 60 25 25 ILE HA H 3.864 0.005 1 61 25 25 ILE HB H 1.881 0.003 1 62 25 25 ILE HG12 H 1.577 0.007 2 63 25 25 ILE HG13 H 1.167 0.002 2 64 25 25 ILE HG2 H 0.882 0.003 1 65 25 25 ILE HD1 H 0.799 0.003 1 66 25 25 ILE C C 177.907 . 1 67 25 25 ILE CA C 63.962 0.081 1 68 25 25 ILE CB C 38.251 0.016 1 69 25 25 ILE CG1 C 28.610 0.049 1 70 25 25 ILE CG2 C 17.322 0.018 1 71 25 25 ILE CD1 C 13.301 0.031 1 72 25 25 ILE N N 121.112 0.033 1 73 26 26 GLU H H 8.188 0.016 1 74 26 26 GLU HA H 4.044 0.005 1 75 26 26 GLU HB3 H 2.415 0.002 1 76 26 26 GLU C C 179.275 . 1 77 26 26 GLU CA C 59.637 . 1 78 26 26 GLU CB C 29.524 . 1 79 26 26 GLU N N 120.155 0.062 1 80 27 27 PHE H H 8.114 0.005 1 81 27 27 PHE HA H 4.253 0.002 1 82 27 27 PHE HB2 H 3.195 0.005 2 83 27 27 PHE HB3 H 3.136 0.001 2 84 27 27 PHE HD1 H 6.970 0.006 1 85 27 27 PHE HD2 H 6.970 0.006 1 86 27 27 PHE HE1 H 6.655 0.006 1 87 27 27 PHE HE2 H 6.655 0.006 1 88 27 27 PHE HZ H 6.584 0.001 1 89 27 27 PHE C C 177.138 . 1 90 27 27 PHE CA C 61.837 0.085 1 91 27 27 PHE CB C 39.545 0.046 1 92 27 27 PHE CD1 C 132.117 0.069 1 93 27 27 PHE CD2 C 132.117 0.069 1 94 27 27 PHE CE1 C 130.694 0.034 1 95 27 27 PHE CE2 C 130.694 0.034 1 96 27 27 PHE CZ C 128.456 0.04 1 97 27 27 PHE N N 121.250 0.011 1 98 28 28 GLU H H 8.764 0.007 1 99 28 28 GLU HA H 3.703 0.005 1 100 28 28 GLU HB2 H 2.141 0.005 2 101 28 28 GLU HB3 H 2.239 0.003 2 102 28 28 GLU HG2 H 2.173 0.005 2 103 28 28 GLU HG3 H 2.422 0.004 2 104 28 28 GLU C C 178.151 . 1 105 28 28 GLU CA C 60.832 0.002 1 106 28 28 GLU CB C 29.445 0.019 1 107 28 28 GLU CG C 37.347 0.022 1 108 28 28 GLU N N 119.341 0.016 1 109 29 29 ASN H H 8.392 0.008 1 110 29 29 ASN HA H 4.359 0.012 1 111 29 29 ASN HB2 H 2.740 0.001 2 112 29 29 ASN HB3 H 2.861 0.003 2 113 29 29 ASN HD21 H 7.605 0.001 1 114 29 29 ASN HD22 H 6.792 0.001 1 115 29 29 ASN C C 178.253 . 1 116 29 29 ASN CA C 56.150 0.09 1 117 29 29 ASN CB C 37.946 0.02 1 118 29 29 ASN N N 117.121 0.02 1 119 29 29 ASN ND2 N 112.005 0.014 1 120 30 30 GLU H H 7.866 0.011 1 121 30 30 GLU HA H 3.867 0.004 1 122 30 30 GLU HB2 H 1.676 0.008 2 123 30 30 GLU HB3 H 1.912 0.004 2 124 30 30 GLU HG2 H 1.971 0.005 2 125 30 30 GLU HG3 H 1.713 0.007 2 126 30 30 GLU C C 178.460 . 1 127 30 30 GLU CA C 59.440 0.081 1 128 30 30 GLU CB C 29.397 0.017 1 129 30 30 GLU CG C 35.959 0.043 1 130 30 30 GLU N N 122.790 0.032 1 131 31 31 LEU H H 8.531 0.012 1 132 31 31 LEU HA H 3.624 0.004 1 133 31 31 LEU HB2 H 1.936 0.01 2 134 31 31 LEU HB3 H 1.248 0.003 2 135 31 31 LEU HG H 1.414 0.004 1 136 31 31 LEU HD1 H 0.758 0.006 2 137 31 31 LEU HD2 H 0.853 0.004 2 138 31 31 LEU C C 178.193 . 1 139 31 31 LEU CA C 57.954 0.085 1 140 31 31 LEU CB C 41.421 0.023 1 141 31 31 LEU CG C 26.543 . 1 142 31 31 LEU CD1 C 22.861 0.07 2 143 31 31 LEU CD2 C 26.631 0.045 2 144 31 31 LEU N N 120.458 0.014 1 145 32 32 ARG H H 8.735 0.01 1 146 32 32 ARG HA H 3.684 0.003 1 147 32 32 ARG HB2 H 1.914 0.004 2 148 32 32 ARG HB3 H 1.805 0.005 2 149 32 32 ARG HG2 H 1.804 0.005 2 150 32 32 ARG HG3 H 1.569 0.001 2 151 32 32 ARG HD2 H 3.117 . 2 152 32 32 ARG HD3 H 3.169 . 2 153 32 32 ARG C C 179.170 . 1 154 32 32 ARG CA C 60.488 0.09 1 155 32 32 ARG CB C 30.129 0.078 1 156 32 32 ARG CG C 29.539 0.051 1 157 32 32 ARG CD C 43.343 . 1 158 32 32 ARG N N 117.413 0.016 1 159 33 33 SER H H 7.567 0.01 1 160 33 33 SER HA H 4.170 0.002 1 161 33 33 SER HB3 H 3.860 0.002 1 162 33 33 SER C C 177.020 . 1 163 33 33 SER CA C 61.377 0.09 1 164 33 33 SER CB C 62.671 0.017 1 165 33 33 SER N N 114.130 0.018 1 166 34 34 MET H H 7.961 0.013 1 167 34 34 MET HA H 3.944 0.004 1 168 34 34 MET HB2 H 1.930 0.003 2 169 34 34 MET HB3 H 1.687 0.007 2 170 34 34 MET HG2 H 2.189 0.002 2 171 34 34 MET HG3 H 2.395 0.003 2 172 34 34 MET HE H 1.405 0.002 1 173 34 34 MET C C 179.935 . 1 174 34 34 MET CA C 59.645 0.097 1 175 34 34 MET CB C 34.113 0.017 1 176 34 34 MET CG C 33.026 0.022 1 177 34 34 MET CE C 17.493 0.011 1 178 34 34 MET N N 120.682 0.023 1 179 35 35 LEU H H 8.624 0.008 1 180 35 35 LEU HA H 3.783 0.002 1 181 35 35 LEU HB2 H 1.926 0.003 2 182 35 35 LEU HB3 H 1.251 0.004 2 183 35 35 LEU HG H 1.766 0.005 1 184 35 35 LEU HD1 H 0.792 0.005 2 185 35 35 LEU HD2 H 0.676 0.003 2 186 35 35 LEU C C 177.117 . 1 187 35 35 LEU CA C 58.287 0.08 1 188 35 35 LEU CB C 42.174 0.022 1 189 35 35 LEU CG C 26.555 0.016 1 190 35 35 LEU CD1 C 24.668 0.013 2 191 35 35 LEU CD2 C 26.547 0.009 2 192 35 35 LEU N N 120.547 0.008 1 193 36 36 ALA H H 7.853 0.01 1 194 36 36 ALA HA H 3.946 0.001 1 195 36 36 ALA HB H 1.424 0.003 1 196 36 36 ALA C C 180.927 . 1 197 36 36 ALA CA C 55.235 0.085 1 198 36 36 ALA CB C 18.035 0.02 1 199 36 36 ALA N N 119.272 0.012 1 200 37 37 THR H H 7.670 0.009 1 201 37 37 THR HA H 3.812 0.009 1 202 37 37 THR HB H 3.970 0.004 1 203 37 37 THR HG2 H 1.134 0.003 1 204 37 37 THR C C 176.352 . 1 205 37 37 THR CA C 66.074 0.089 1 206 37 37 THR CB C 69.078 0.016 1 207 37 37 THR CG2 C 21.706 0.01 1 208 37 37 THR N N 112.961 0.037 1 209 38 38 ALA H H 7.595 0.008 1 210 38 38 ALA HA H 3.931 0.002 1 211 38 38 ALA HB H 1.255 0.002 1 212 38 38 ALA C C 179.061 . 1 213 38 38 ALA CA C 55.161 0.086 1 214 38 38 ALA CB C 18.897 0.012 1 215 38 38 ALA N N 123.453 0.026 1 216 39 39 LEU H H 7.889 0.005 1 217 39 39 LEU HA H 3.920 0.005 1 218 39 39 LEU HB2 H 1.446 0.006 2 219 39 39 LEU HB3 H 1.862 0.002 2 220 39 39 LEU HG H 1.628 0.003 1 221 39 39 LEU HD1 H 0.686 0.004 2 222 39 39 LEU HD2 H 0.872 0.004 2 223 39 39 LEU C C 178.980 . 1 224 39 39 LEU CA C 56.832 0.091 1 225 39 39 LEU CB C 42.442 0.029 1 226 39 39 LEU CG C 27.729 0.036 1 227 39 39 LEU CD1 C 25.259 0.007 2 228 39 39 LEU CD2 C 24.807 0.024 2 229 39 39 LEU N N 114.168 0.007 1 230 40 40 GLU H H 7.214 0.006 1 231 40 40 GLU HA H 4.290 0.002 1 232 40 40 GLU HB2 H 2.064 0.004 2 233 40 40 GLU HB3 H 2.155 0.003 2 234 40 40 GLU HG2 H 2.511 0.004 2 235 40 40 GLU HG3 H 2.209 0.005 2 236 40 40 GLU C C 176.969 . 1 237 40 40 GLU CA C 56.855 0.0 1 238 40 40 GLU CB C 30.345 0.008 1 239 40 40 GLU CG C 36.234 0.015 1 240 40 40 GLU N N 117.316 0.009 1 241 41 41 LYS H H 7.447 0.004 1 242 41 41 LYS HA H 4.363 0.002 1 243 41 41 LYS HB2 H 1.820 0.001 2 244 41 41 LYS HB3 H 2.007 0.002 2 245 41 41 LYS HG2 H 1.269 0.004 2 246 41 41 LYS HG3 H 1.699 0.003 2 247 41 41 LYS HD3 H 1.473 0.002 1 248 41 41 LYS HE2 H 2.790 0.006 2 249 41 41 LYS HE3 H 2.823 0.001 2 250 41 41 LYS C C 175.493 . 1 251 41 41 LYS CA C 53.862 0.079 1 252 41 41 LYS CB C 31.980 . 1 253 41 41 LYS CG C 24.697 0.01 1 254 41 41 LYS CD C 27.600 . 1 255 41 41 LYS CE C 42.487 0.012 1 256 41 41 LYS N N 118.704 0.012 1 257 42 42 ASP H H 8.275 0.004 1 258 42 42 ASP HA H 4.775 0.004 1 259 42 42 ASP HB2 H 2.446 0.001 2 260 42 42 ASP HB3 H 2.726 0.003 2 261 42 42 ASP C C 175.717 . 1 262 42 42 ASP CA C 53.714 0.0 1 263 42 42 ASP CB C 39.345 0.006 1 264 42 42 ASP N N 121.308 0.011 1 265 43 43 ILE H H 7.383 0.006 1 266 43 43 ILE HA H 4.565 0.002 1 267 43 43 ILE HB H 2.246 0.003 1 268 43 43 ILE HG12 H 1.104 0.003 2 269 43 43 ILE HG13 H 1.318 0.005 2 270 43 43 ILE HG2 H 0.604 0.003 1 271 43 43 ILE HD1 H 0.601 0.003 1 272 43 43 ILE C C 176.189 . 1 273 43 43 ILE CA C 60.169 0.085 1 274 43 43 ILE CB C 39.161 0.009 1 275 43 43 ILE CG1 C 24.531 0.013 1 276 43 43 ILE CG2 C 17.424 0.009 1 277 43 43 ILE CD1 C 14.123 0.016 1 278 43 43 ILE N N 115.639 0.022 1 279 44 44 SER H H 9.098 0.005 1 280 44 44 SER HA H 4.440 0.004 1 281 44 44 SER HB2 H 3.987 0.004 2 282 44 44 SER HB3 H 4.342 0.002 2 283 44 44 SER C C 174.816 . 1 284 44 44 SER CA C 58.590 0.0 1 285 44 44 SER CB C 65.455 0.014 1 286 44 44 SER N N 118.767 0.023 1 287 45 45 GLN H H 9.040 0.006 1 288 45 45 GLN HA H 3.953 0.002 1 289 45 45 GLN HB2 H 1.985 0.003 2 290 45 45 GLN HB3 H 2.113 0.003 2 291 45 45 GLN HG3 H 2.359 0.004 1 292 45 45 GLN C C 178.061 . 1 293 45 45 GLN CA C 58.989 0.091 1 294 45 45 GLN CB C 28.226 0.023 1 295 45 45 GLN CG C 33.710 0.025 1 296 45 45 GLN N N 121.407 0.016 1 297 46 46 GLU H H 8.703 0.008 1 298 46 46 GLU HA H 3.991 0.004 1 299 46 46 GLU HB2 H 1.840 0.002 2 300 46 46 GLU HB3 H 2.028 0.005 2 301 46 46 GLU HG2 H 2.195 0.004 2 302 46 46 GLU HG3 H 2.243 0.005 2 303 46 46 GLU C C 180.282 . 1 304 46 46 GLU CA C 60.003 0.096 1 305 46 46 GLU CB C 29.345 0.043 1 306 46 46 GLU CG C 36.508 0.019 1 307 46 46 GLU N N 119.136 0.008 1 308 47 47 GLU H H 7.684 0.009 1 309 47 47 GLU HA H 3.498 0.002 1 310 47 47 GLU HB2 H 2.277 0.006 2 311 47 47 GLU HB3 H 1.633 0.008 2 312 47 47 GLU HG2 H 1.823 0.005 2 313 47 47 GLU HG3 H 2.006 0.005 2 314 47 47 GLU C C 177.086 . 1 315 47 47 GLU CA C 59.731 0.075 1 316 47 47 GLU CB C 30.146 0.047 1 317 47 47 GLU CG C 38.771 0.031 1 318 47 47 GLU N N 120.539 0.021 1 319 48 48 ARG H H 8.871 0.004 1 320 48 48 ARG HA H 3.519 0.006 1 321 48 48 ARG HB2 H 1.663 0.006 2 322 48 48 ARG HB3 H 1.797 0.006 2 323 48 48 ARG HG3 H 1.456 0.007 1 324 48 48 ARG HD2 H 3.007 0.007 2 325 48 48 ARG HD3 H 3.448 0.003 2 326 48 48 ARG C C 177.830 . 1 327 48 48 ARG CA C 60.682 0.079 1 328 48 48 ARG CB C 29.806 0.032 1 329 48 48 ARG CG C 27.002 0.012 1 330 48 48 ARG CD C 42.385 0.014 1 331 48 48 ARG N N 119.848 0.02 1 332 49 49 ASN H H 8.683 0.004 1 333 49 49 ASN HA H 4.378 0.003 1 334 49 49 ASN HB2 H 2.740 0.003 2 335 49 49 ASN HB3 H 2.857 0.004 2 336 49 49 ASN HD21 H 7.732 0.001 1 337 49 49 ASN HD22 H 6.916 0.001 1 338 49 49 ASN C C 177.242 . 1 339 49 49 ASN CA C 56.155 0.09 1 340 49 49 ASN CB C 37.967 0.025 1 341 49 49 ASN N N 116.610 0.014 1 342 49 49 ASN ND2 N 112.463 0.027 1 343 50 50 ALA H H 7.235 0.007 1 344 50 50 ALA HA H 3.976 0.002 1 345 50 50 ALA HB H 1.355 0.003 1 346 50 50 ALA C C 180.243 . 1 347 50 50 ALA CA C 55.186 0.08 1 348 50 50 ALA CB C 17.735 0.009 1 349 50 50 ALA N N 119.864 0.01 1 350 51 51 LEU H H 8.087 0.006 1 351 51 51 LEU HA H 3.854 0.004 1 352 51 51 LEU HB2 H 1.811 0.006 2 353 51 51 LEU HB3 H 1.369 0.005 2 354 51 51 LEU HG H 1.857 0.007 1 355 51 51 LEU HD1 H 0.738 0.004 2 356 51 51 LEU HD2 H 0.671 0.003 2 357 51 51 LEU C C 178.315 . 1 358 51 51 LEU CA C 58.809 0.079 1 359 51 51 LEU CB C 40.519 0.028 1 360 51 51 LEU CG C 28.440 0.02 1 361 51 51 LEU CD1 C 25.409 0.016 2 362 51 51 LEU CD2 C 24.581 0.012 2 363 51 51 LEU N N 119.299 0.022 1 364 52 52 ASN H H 8.861 0.005 1 365 52 52 ASN HA H 4.468 0.004 1 366 52 52 ASN HB2 H 2.921 0.003 2 367 52 52 ASN HB3 H 2.704 0.006 2 368 52 52 ASN HD21 H 7.498 0.001 1 369 52 52 ASN HD22 H 6.742 0.001 1 370 52 52 ASN C C 178.540 . 1 371 52 52 ASN CA C 56.200 0.093 1 372 52 52 ASN CB C 38.436 0.04 1 373 52 52 ASN N N 118.765 0.018 1 374 52 52 ASN ND2 N 110.412 0.019 1 375 53 53 ILE H H 7.973 0.005 1 376 53 53 ILE HA H 3.553 0.005 1 377 53 53 ILE HB H 1.840 0.005 1 378 53 53 ILE HG12 H 1.051 0.002 2 379 53 53 ILE HG13 H 1.720 0.004 2 380 53 53 ILE HG2 H 0.835 0.002 1 381 53 53 ILE HD1 H 0.755 0.004 1 382 53 53 ILE C C 178.689 . 1 383 53 53 ILE CA C 65.355 0.082 1 384 53 53 ILE CB C 37.996 0.014 1 385 53 53 ILE CG1 C 30.099 0.02 1 386 53 53 ILE CG2 C 16.835 0.012 1 387 53 53 ILE CD1 C 13.321 0.014 1 388 53 53 ILE N N 121.054 0.01 1 389 54 54 ALA H H 7.355 0.006 1 390 54 54 ALA HA H 4.152 0.002 1 391 54 54 ALA HB H 1.402 0.004 1 392 54 54 ALA C C 178.224 . 1 393 54 54 ALA CA C 55.268 0.085 1 394 54 54 ALA CB C 18.921 0.015 1 395 54 54 ALA N N 122.564 0.009 1 396 55 55 GLU H H 8.438 0.006 1 397 55 55 GLU HA H 3.669 0.006 1 398 55 55 GLU HB2 H 1.981 0.007 2 399 55 55 GLU HB3 H 2.123 0.006 2 400 55 55 GLU HG2 H 2.079 0.012 2 401 55 55 GLU HG3 H 2.122 0.005 2 402 55 55 GLU C C 178.137 . 1 403 55 55 GLU CA C 60.459 0.132 1 404 55 55 GLU CB C 29.937 0.043 1 405 55 55 GLU CG C 36.770 0.089 1 406 55 55 GLU N N 118.531 0.015 1 407 56 56 LYS H H 8.057 0.006 1 408 56 56 LYS HA H 3.974 0.003 1 409 56 56 LYS HB2 H 1.812 0.003 2 410 56 56 LYS HB3 H 1.738 0.002 2 411 56 56 LYS HG2 H 1.422 . 2 412 56 56 LYS HG3 H 1.502 . 2 413 56 56 LYS HD3 H 1.602 . 1 414 56 56 LYS HE3 H 2.885 . 1 415 56 56 LYS C C 178.864 . 1 416 56 56 LYS CA C 58.898 0.085 1 417 56 56 LYS CB C 31.958 0.027 1 418 56 56 LYS CG C 24.947 . 1 419 56 56 LYS CD C 28.893 . 1 420 56 56 LYS CE C 42.105 . 1 421 56 56 LYS N N 117.867 0.026 1 422 57 57 ALA H H 7.999 0.007 1 423 57 57 ALA HA H 3.998 0.006 1 424 57 57 ALA HB H 1.382 0.003 1 425 57 57 ALA C C 180.475 . 1 426 57 57 ALA CA C 55.380 0.087 1 427 57 57 ALA CB C 19.457 0.016 1 428 57 57 ALA N N 122.058 0.02 1 429 58 58 LEU H H 8.239 0.008 1 430 58 58 LEU HA H 3.966 0.005 1 431 58 58 LEU HB2 H 1.963 0.005 2 432 58 58 LEU HB3 H 1.395 0.009 2 433 58 58 LEU HG H 1.797 0.004 1 434 58 58 LEU HD1 H 0.827 0.003 2 435 58 58 LEU HD2 H 0.734 0.002 2 436 58 58 LEU C C 181.726 . 1 437 58 58 LEU CA C 57.720 0.079 1 438 58 58 LEU CB C 41.612 0.021 1 439 58 58 LEU CG C 26.461 . 1 440 58 58 LEU CD2 C 26.343 0.033 1 441 58 58 LEU N N 120.519 0.007 1 442 59 59 ASP H H 8.292 0.004 1 443 59 59 ASP HA H 4.404 0.003 1 444 59 59 ASP HB2 H 2.782 0.005 2 445 59 59 ASP HB3 H 2.639 0.004 2 446 59 59 ASP C C 177.128 . 1 447 59 59 ASP CA C 57.242 0.085 1 448 59 59 ASP CB C 39.901 0.021 1 449 59 59 ASP N N 122.229 0.021 1 450 60 60 ASN H H 7.760 0.007 1 451 60 60 ASN HA H 4.834 0.001 1 452 60 60 ASN HB2 H 2.992 0.004 2 453 60 60 ASN HB3 H 2.666 0.004 2 454 60 60 ASN HD21 H 7.951 0.002 1 455 60 60 ASN HD22 H 6.788 0.002 1 456 60 60 ASN C C 174.098 . 1 457 60 60 ASN CA C 52.759 0.088 1 458 60 60 ASN CB C 39.292 0.014 1 459 60 60 ASN N N 117.594 0.015 1 460 60 60 ASN ND2 N 113.596 0.018 1 461 61 61 SER H H 7.938 0.008 1 462 61 61 SER HA H 4.110 0.004 1 463 61 61 SER HB2 H 4.071 0.004 2 464 61 61 SER HB3 H 3.930 0.003 2 465 61 61 SER C C 174.726 . 1 466 61 61 SER CA C 58.830 0.091 1 467 61 61 SER CB C 61.127 0.014 1 468 61 61 SER N N 112.414 0.025 1 469 62 62 GLU H H 7.799 0.01 1 470 62 62 GLU HA H 4.127 0.004 1 471 62 62 GLU HB2 H 2.015 0.003 2 472 62 62 GLU HB3 H 1.622 0.001 2 473 62 62 GLU HG2 H 2.386 0.006 2 474 62 62 GLU HG3 H 2.200 0.003 2 475 62 62 GLU C C 174.866 . 1 476 62 62 GLU CA C 56.695 0.079 1 477 62 62 GLU CB C 29.513 . 1 478 62 62 GLU N N 117.980 0.011 1 479 63 63 TYR H H 8.293 0.007 1 480 63 63 TYR HA H 4.513 0.003 1 481 63 63 TYR HB2 H 2.832 0.009 2 482 63 63 TYR HB3 H 3.131 0.007 2 483 63 63 TYR HD1 H 7.160 0.004 1 484 63 63 TYR HD2 H 7.160 0.004 1 485 63 63 TYR HE1 H 6.821 0.002 1 486 63 63 TYR HE2 H 6.821 0.002 1 487 63 63 TYR CA C 57.818 0.085 1 488 63 63 TYR CB C 38.820 0.033 1 489 63 63 TYR CD1 C 133.087 0.048 1 490 63 63 TYR CD2 C 133.087 0.048 1 491 63 63 TYR CE1 C 118.736 0.023 1 492 63 63 TYR CE2 C 118.736 0.023 1 493 63 63 TYR N N 120.684 0.032 1 494 64 64 LEU H H 8.762 0.016 1 495 64 64 LEU HA H 3.972 0.004 1 496 64 64 LEU HB2 H 1.534 0.004 2 497 64 64 LEU HB3 H 1.729 0.003 2 498 64 64 LEU HG H 1.484 0.004 1 499 64 64 LEU HD1 H 0.958 0.004 2 500 64 64 LEU HD2 H 0.962 0.008 2 501 64 64 LEU CA C 59.856 0.085 1 502 64 64 LEU CB C 39.351 0.012 1 503 64 64 LEU CG C 27.385 . 1 504 64 64 LEU CD1 C 26.018 0.019 2 505 64 64 LEU CD2 C 23.929 0.016 2 506 64 64 LEU N N 108.728 0.024 1 507 65 65 PRO HD2 H 2.810 . 2 508 65 65 PRO HD3 H 2.892 . 2 509 65 65 PRO C C 178.577 . 1 510 65 65 PRO CA C 66.511 0.001 1 511 65 65 PRO CB C 30.949 . 1 512 65 65 PRO CD C 51.264 0.026 1 513 66 66 LYS H H 6.806 0.03 1 514 66 66 LYS HA H 4.013 0.005 1 515 66 66 LYS HB2 H 2.014 0.002 2 516 66 66 LYS HB3 H 2.197 0.002 2 517 66 66 LYS HG3 H 1.346 0.011 1 518 66 66 LYS HD2 H 1.630 . 2 519 66 66 LYS HD3 H 1.765 . 2 520 66 66 LYS HE3 H 2.923 . 1 521 66 66 LYS C C 177.423 . 1 522 66 66 LYS CA C 59.011 0.085 1 523 66 66 LYS CB C 32.510 0.005 1 524 66 66 LYS CG C 25.048 . 1 525 66 66 LYS CD C 29.344 . 1 526 66 66 LYS CE C 41.986 . 1 527 66 66 LYS N N 116.430 0.133 1 528 67 67 ILE H H 7.576 0.016 1 529 67 67 ILE HA H 3.540 0.002 1 530 67 67 ILE HB H 2.055 0.004 1 531 67 67 ILE HG13 H 1.692 0.004 1 532 67 67 ILE HG2 H 0.811 0.004 1 533 67 67 ILE HD1 H 0.618 0.004 1 534 67 67 ILE C C 180.053 . 1 535 67 67 ILE CA C 65.431 0.082 1 536 67 67 ILE CB C 38.205 0.006 1 537 67 67 ILE CG1 C 27.251 0.013 1 538 67 67 ILE CG2 C 15.726 0.017 1 539 67 67 ILE CD1 C 13.874 0.017 1 540 67 67 ILE N N 120.837 0.076 1 541 68 68 ILE H H 8.006 0.008 1 542 68 68 ILE HA H 3.509 0.002 1 543 68 68 ILE HB H 1.817 0.004 1 544 68 68 ILE HG12 H 1.159 0.004 2 545 68 68 ILE HG13 H 1.493 0.004 2 546 68 68 ILE HG2 H 0.860 0.004 1 547 68 68 ILE HD1 H 0.656 0.004 1 548 68 68 ILE C C 177.185 . 1 549 68 68 ILE CA C 64.268 0.071 1 550 68 68 ILE CB C 37.107 0.031 1 551 68 68 ILE CG1 C 28.264 0.02 1 552 68 68 ILE CG2 C 17.786 0.017 1 553 68 68 ILE CD1 C 12.940 0.025 1 554 68 68 ILE N N 118.143 0.02 1 555 69 69 LEU H H 8.025 0.023 1 556 69 69 LEU HA H 3.916 0.004 1 557 69 69 LEU HB2 H 1.701 0.004 2 558 69 69 LEU HB3 H 1.736 0.004 2 559 69 69 LEU HG H 1.557 0.003 1 560 69 69 LEU HD1 H 0.839 0.007 2 561 69 69 LEU HD2 H 0.843 0.006 2 562 69 69 LEU C C 179.256 . 1 563 69 69 LEU CA C 58.688 0.089 1 564 69 69 LEU CB C 41.708 0.016 1 565 69 69 LEU CG C 27.033 0.043 1 566 69 69 LEU CD1 C 24.939 0.036 2 567 69 69 LEU CD2 C 24.172 0.017 2 568 69 69 LEU N N 121.443 0.005 1 569 70 70 ASN H H 8.380 0.004 1 570 70 70 ASN HA H 4.438 0.001 1 571 70 70 ASN HB2 H 2.969 0.004 2 572 70 70 ASN HB3 H 2.585 0.005 2 573 70 70 ASN HD21 H 6.795 0.003 1 574 70 70 ASN HD22 H 7.903 0.002 1 575 70 70 ASN C C 178.685 . 1 576 70 70 ASN CA C 55.970 0.085 1 577 70 70 ASN CB C 37.273 0.018 1 578 70 70 ASN N N 117.530 0.011 1 579 70 70 ASN ND2 N 111.705 0.015 1 580 71 71 LEU H H 7.987 0.007 1 581 71 71 LEU HA H 4.332 0.004 1 582 71 71 LEU HB2 H 1.665 0.003 2 583 71 71 LEU HB3 H 1.752 0.007 2 584 71 71 LEU HD1 H 0.837 0.006 2 585 71 71 LEU HD2 H 0.788 0.005 2 586 71 71 LEU C C 178.508 . 1 587 71 71 LEU CA C 57.902 0.096 1 588 71 71 LEU CB C 42.589 0.02 1 589 71 71 LEU CD1 C 24.143 0.007 2 590 71 71 LEU CD2 C 25.550 0.009 2 591 71 71 LEU N N 123.695 0.014 1 592 72 72 ARG H H 8.861 0.007 1 593 72 72 ARG HA H 3.733 0.002 1 594 72 72 ARG HB2 H 1.844 0.004 2 595 72 72 ARG HB3 H 2.001 0.006 2 596 72 72 ARG HG2 H 1.527 0.003 2 597 72 72 ARG HG3 H 1.329 0.005 2 598 72 72 ARG HD2 H 3.011 . 2 599 72 72 ARG HD3 H 3.030 0.003 2 600 72 72 ARG C C 179.769 . 1 601 72 72 ARG CA C 60.854 0.081 1 602 72 72 ARG CB C 30.461 0.051 1 603 72 72 ARG CG C 27.920 0.04 1 604 72 72 ARG CD C 44.087 0.014 1 605 72 72 ARG N N 119.583 0.025 1 606 73 73 LYS H H 8.728 0.013 1 607 73 73 LYS HA H 3.994 0.004 1 608 73 73 LYS HB2 H 1.865 0.005 2 609 73 73 LYS HB3 H 1.922 0.002 2 610 73 73 LYS HG2 H 1.369 . 2 611 73 73 LYS HG3 H 1.593 . 2 612 73 73 LYS HD3 H 1.622 0.005 1 613 73 73 LYS HE3 H 2.888 . 1 614 73 73 LYS C C 178.209 . 1 615 73 73 LYS CA C 59.731 0.092 1 616 73 73 LYS CB C 32.483 0.005 1 617 73 73 LYS CG C 25.344 . 1 618 73 73 LYS CD C 29.335 . 1 619 73 73 LYS CE C 41.943 . 1 620 73 73 LYS N N 121.165 0.012 1 621 74 74 ALA H H 7.444 0.009 1 622 74 74 ALA HA H 4.203 0.002 1 623 74 74 ALA HB H 1.459 0.002 1 624 74 74 ALA C C 179.271 . 1 625 74 74 ALA CA C 54.151 0.09 1 626 74 74 ALA CB C 19.527 0.015 1 627 74 74 ALA N N 118.386 0.03 1 628 75 75 LEU H H 7.962 0.007 1 629 75 75 LEU HA H 4.355 0.004 1 630 75 75 LEU HB2 H 1.856 0.002 2 631 75 75 LEU HB3 H 1.470 0.008 2 632 75 75 LEU HG H 2.043 0.004 1 633 75 75 LEU HD1 H 0.833 0.004 2 634 75 75 LEU HD2 H 0.674 0.004 2 635 75 75 LEU C C 178.376 . 1 636 75 75 LEU CA C 56.008 0.08 1 637 75 75 LEU CB C 42.966 0.029 1 638 75 75 LEU CG C 26.766 . 1 639 75 75 LEU CD1 C 25.472 0.042 2 640 75 75 LEU CD2 C 20.941 0.028 2 641 75 75 LEU N N 111.926 0.018 1 642 76 76 THR H H 8.663 0.004 1 643 76 76 THR HA H 4.178 0.003 1 644 76 76 THR HB H 4.451 0.002 1 645 76 76 THR HG2 H 1.270 0.003 1 646 76 76 THR CA C 69.085 0.029 1 647 76 76 THR CB C 67.507 0.051 1 648 76 76 THR CG2 C 21.725 0.023 1 649 76 76 THR N N 117.757 0.011 1 650 77 77 PRO HA H 4.099 0.004 1 651 77 77 PRO HB2 H 1.647 0.007 2 652 77 77 PRO HB3 H 2.253 0.003 2 653 77 77 PRO HG2 H 2.013 0.006 2 654 77 77 PRO HG3 H 1.905 0.007 2 655 77 77 PRO HD2 H 3.501 0.005 2 656 77 77 PRO HD3 H 3.557 0.006 2 657 77 77 PRO C C 178.437 . 1 658 77 77 PRO CA C 66.140 0.071 1 659 77 77 PRO CB C 31.045 0.008 1 660 77 77 PRO CG C 28.484 . 1 661 77 77 PRO CD C 50.504 0.017 1 662 78 78 LEU H H 6.486 0.014 1 663 78 78 LEU HA H 4.097 0.004 1 664 78 78 LEU HB2 H 1.768 0.005 2 665 78 78 LEU HB3 H 1.136 0.006 2 666 78 78 LEU HG H 1.618 0.005 1 667 78 78 LEU HD1 H 0.824 0.004 2 668 78 78 LEU HD2 H 0.670 0.004 2 669 78 78 LEU C C 179.012 . 1 670 78 78 LEU CA C 56.021 0.088 1 671 78 78 LEU CB C 40.132 0.041 1 672 78 78 LEU CG C 27.571 0.028 1 673 78 78 LEU CD1 C 25.919 0.052 2 674 78 78 LEU CD2 C 22.682 0.018 2 675 78 78 LEU N N 114.065 0.007 1 676 79 79 ALA H H 7.875 0.007 1 677 79 79 ALA HA H 3.749 0.001 1 678 79 79 ALA HB H 0.807 0.002 1 679 79 79 ALA C C 182.109 . 1 680 79 79 ALA CA C 54.830 0.082 1 681 79 79 ALA CB C 17.141 0.053 1 682 79 79 ALA N N 124.132 0.007 1 683 80 80 ILE H H 8.428 0.004 1 684 80 80 ILE HA H 3.680 0.002 1 685 80 80 ILE HB H 1.751 0.003 1 686 80 80 ILE HG12 H 1.180 0.003 2 687 80 80 ILE HG13 H 1.565 0.003 2 688 80 80 ILE HG2 H 0.814 0.003 1 689 80 80 ILE HD1 H 0.730 0.003 1 690 80 80 ILE C C 177.707 . 1 691 80 80 ILE CA C 64.334 0.077 1 692 80 80 ILE CB C 37.651 0.013 1 693 80 80 ILE CG1 C 28.410 0.023 1 694 80 80 ILE CG2 C 16.921 0.022 1 695 80 80 ILE CD1 C 12.963 0.014 1 696 80 80 ILE N N 118.695 0.016 1 697 81 81 ASN H H 7.579 0.005 1 698 81 81 ASN HA H 4.615 0.006 1 699 81 81 ASN HB2 H 2.748 0.002 2 700 81 81 ASN HB3 H 2.946 0.005 2 701 81 81 ASN HD21 H 7.365 0.001 1 702 81 81 ASN HD22 H 6.620 0.001 1 703 81 81 ASN C C 174.109 . 1 704 81 81 ASN CA C 52.964 0.0 1 705 81 81 ASN CB C 37.985 0.019 1 706 81 81 ASN N N 115.966 0.017 1 707 81 81 ASN ND2 N 110.485 0.021 1 708 82 82 ARG H H 7.499 0.008 1 709 82 82 ARG HA H 3.881 0.003 1 710 82 82 ARG HB2 H 2.072 0.004 2 711 82 82 ARG HB3 H 2.001 0.003 2 712 82 82 ARG HG2 H 1.540 0.002 2 713 82 82 ARG HG3 H 1.510 0.009 2 714 82 82 ARG HD2 H 3.155 . 2 715 82 82 ARG HD3 H 3.172 0.013 2 716 82 82 ARG C C 175.991 . 1 717 82 82 ARG CA C 57.503 0.078 1 718 82 82 ARG CB C 26.241 0.044 1 719 82 82 ARG CG C 27.469 0.005 1 720 82 82 ARG CD C 43.315 0.022 1 721 82 82 ARG N N 112.473 0.032 1 722 83 83 THR H H 8.508 0.005 1 723 83 83 THR HA H 4.359 0.003 1 724 83 83 THR HB H 4.275 0.003 1 725 83 83 THR HG2 H 0.989 0.003 1 726 83 83 THR C C 175.110 . 1 727 83 83 THR CA C 61.399 0.093 1 728 83 83 THR CB C 69.587 0.005 1 729 83 83 THR CG2 C 21.468 0.027 1 730 83 83 THR N N 107.805 0.011 1 731 84 84 LEU H H 6.773 0.005 1 732 84 84 LEU HA H 3.980 0.002 1 733 84 84 LEU HB3 H 1.402 0.005 1 734 84 84 LEU HD1 H 0.920 0.002 2 735 84 84 LEU HD2 H 0.396 0.003 2 736 84 84 LEU CA C 54.505 0.078 1 737 84 84 LEU CB C 41.868 0.013 1 738 84 84 LEU CD1 C 25.556 0.04 2 739 84 84 LEU CD2 C 25.685 0.009 2 740 84 84 LEU N N 125.465 0.011 1 741 85 85 ASN H H 10.317 0.011 1 742 85 85 ASN HA H 4.261 0.007 1 743 85 85 ASN HB2 H 3.468 0.007 2 744 85 85 ASN HB3 H 2.185 0.004 2 745 85 85 ASN HD21 H 8.613 0.003 1 746 85 85 ASN HD22 H 6.904 0.002 1 747 85 85 ASN CA C 55.615 0.088 1 748 85 85 ASN CB C 40.087 0.023 1 749 85 85 ASN N N 112.653 8.197 1 750 85 85 ASN ND2 N 115.558 0.014 1 751 86 86 HIS HB2 H 3.072 . 2 752 86 86 HIS HB3 H 3.170 . 2 753 86 86 HIS CA C 59.474 0.0 1 754 87 87 ASP H H 9.054 0.004 1 755 87 87 ASP HB2 H 2.389 0.004 2 756 87 87 ASP HB3 H 2.547 0.0 2 757 87 87 ASP C C 176.794 . 1 758 87 87 ASP CA C 56.846 0.0 1 759 87 87 ASP CB C 40.029 . 1 760 87 87 ASP N N 118.116 0.03 1 761 88 88 LEU H H 8.182 0.006 1 762 88 88 LEU HA H 4.632 0.006 1 763 88 88 LEU HB3 H 1.764 0.004 1 764 88 88 LEU HG H 1.427 0.002 1 765 88 88 LEU HD1 H 0.831 0.004 1 766 88 88 LEU C C 176.346 . 1 767 88 88 LEU CA C 54.934 0.085 1 768 88 88 LEU CB C 41.707 0.033 1 769 88 88 LEU CG C 28.785 0.035 1 770 88 88 LEU CD1 C 25.718 0.067 1 771 88 88 LEU N N 119.376 0.017 1 772 89 89 SER H H 7.570 0.01 1 773 89 89 SER HA H 3.905 0.003 1 774 89 89 SER C C 176.717 . 1 775 89 89 SER CA C 62.816 0.09 1 776 89 89 SER N N 116.914 0.008 1 777 90 90 GLU H H 8.594 0.01 1 778 90 90 GLU HA H 3.919 0.004 1 779 90 90 GLU HB3 H 1.967 0.002 1 780 90 90 GLU HG2 H 2.221 0.003 2 781 90 90 GLU HG3 H 2.173 0.003 2 782 90 90 GLU C C 179.255 . 1 783 90 90 GLU CA C 59.838 0.093 1 784 90 90 GLU CB C 28.455 . 1 785 90 90 GLU CG C 36.409 0.008 1 786 90 90 GLU N N 122.279 0.029 1 787 91 91 LEU H H 8.535 0.008 1 788 91 91 LEU HA H 4.199 0.003 1 789 91 91 LEU HB2 H 1.457 0.009 2 790 91 91 LEU HB3 H 1.765 0.004 2 791 91 91 LEU HD1 H 0.777 0.005 1 792 91 91 LEU C C 177.891 . 1 793 91 91 LEU CA C 58.135 0.084 1 794 91 91 LEU CB C 41.427 0.026 1 795 91 91 LEU CD1 C 24.802 0.025 1 796 91 91 LEU N N 123.421 0.04 1 797 92 92 TYR H H 8.599 0.006 1 798 92 92 TYR HA H 3.842 0.003 1 799 92 92 TYR HB2 H 2.922 0.006 2 800 92 92 TYR HB3 H 2.829 0.003 2 801 92 92 TYR HD1 H 6.787 0.004 1 802 92 92 TYR HD2 H 6.787 0.004 1 803 92 92 TYR HE1 H 6.556 0.003 1 804 92 92 TYR HE2 H 6.556 0.003 1 805 92 92 TYR C C 178.172 . 1 806 92 92 TYR CA C 62.732 0.089 1 807 92 92 TYR CB C 38.863 0.043 1 808 92 92 TYR CD1 C 132.232 0.046 1 809 92 92 TYR CD2 C 132.232 0.046 1 810 92 92 TYR CE1 C 117.602 0.031 1 811 92 92 TYR CE2 C 117.602 0.031 1 812 92 92 TYR N N 119.472 0.037 1 813 93 93 LYS H H 8.328 0.009 1 814 93 93 LYS HA H 3.560 0.001 1 815 93 93 LYS HB3 H 1.842 0.004 1 816 93 93 LYS HG2 H 1.346 . 2 817 93 93 LYS HG3 H 1.564 . 2 818 93 93 LYS HD3 H 1.623 . 1 819 93 93 LYS HE3 H 2.878 . 1 820 93 93 LYS C C 178.216 . 1 821 93 93 LYS CA C 59.725 0.0 1 822 93 93 LYS CB C 32.178 . 1 823 93 93 LYS CG C 25.364 . 1 824 93 93 LYS CD C 29.528 . 1 825 93 93 LYS CE C 41.986 . 1 826 93 93 LYS N N 119.972 0.007 1 827 94 94 PHE H H 8.144 0.005 1 828 94 94 PHE HA H 4.243 0.014 1 829 94 94 PHE HB2 H 3.144 0.006 2 830 94 94 PHE HB3 H 3.181 0.005 2 831 94 94 PHE HD1 H 6.914 0.004 1 832 94 94 PHE HD2 H 6.914 0.004 1 833 94 94 PHE HE1 H 6.612 0.01 1 834 94 94 PHE HE2 H 6.612 0.01 1 835 94 94 PHE C C 179.595 . 1 836 94 94 PHE CA C 61.837 0.085 1 837 94 94 PHE CB C 39.922 0.026 1 838 94 94 PHE CD1 C 131.193 0.137 1 839 94 94 PHE CD2 C 131.193 0.137 1 840 94 94 PHE CE1 C 130.823 0.184 1 841 94 94 PHE CE2 C 130.823 0.184 1 842 94 94 PHE N N 119.982 0.045 1 843 95 95 ILE H H 8.250 0.005 1 844 95 95 ILE HA H 3.947 0.005 1 845 95 95 ILE HB H 2.139 0.002 1 846 95 95 ILE HG12 H 1.150 0.007 2 847 95 95 ILE HG13 H 1.718 0.003 2 848 95 95 ILE HG2 H 1.025 0.004 1 849 95 95 ILE HD1 H 0.762 0.004 1 850 95 95 ILE C C 175.314 . 1 851 95 95 ILE CA C 63.561 0.08 1 852 95 95 ILE CB C 37.898 0.013 1 853 95 95 ILE CG1 C 25.596 0.02 1 854 95 95 ILE CG2 C 18.376 0.017 1 855 95 95 ILE CD1 C 14.956 0.025 1 856 95 95 ILE N N 110.222 0.02 1 857 96 96 THR H H 7.052 0.017 1 858 96 96 THR HA H 4.147 0.004 1 859 96 96 THR HB H 4.149 0.008 1 860 96 96 THR HG2 H 0.544 0.004 1 861 96 96 THR C C 173.900 . 1 862 96 96 THR CA C 61.214 0.098 1 863 96 96 THR CB C 69.364 . 1 864 96 96 THR CG2 C 21.081 0.011 1 865 96 96 THR N N 109.238 0.202 1 866 97 97 SER H H 7.132 0.031 1 867 97 97 SER HA H 4.450 . 1 868 97 97 SER CA C 58.672 0.001 1 869 97 97 SER CB C 65.094 . 1 870 97 97 SER N N 118.236 0.085 1 871 100 100 ALA HA H 3.825 0.003 1 872 100 100 ALA HB H 1.132 0.003 1 873 100 100 ALA CA C 51.407 0.04 1 874 100 100 ALA CB C 19.177 0.026 1 875 104 104 ASN C C 175.613 . 1 876 104 104 ASN CA C 54.424 . 1 877 104 104 ASN CB C 38.884 . 1 878 105 105 LEU H H 7.804 0.012 1 879 105 105 LEU HA H 4.140 0.001 1 880 105 105 LEU HB2 H 1.431 0.002 2 881 105 105 LEU HB3 H 1.200 0.003 2 882 105 105 LEU HG H 1.381 0.002 1 883 105 105 LEU HD1 H 0.347 0.005 2 884 105 105 LEU HD2 H 0.260 0.004 2 885 105 105 LEU C C 177.248 . 1 886 105 105 LEU CA C 55.385 0.111 1 887 105 105 LEU CB C 42.195 0.027 1 888 105 105 LEU CG C 26.136 . 1 889 105 105 LEU CD1 C 22.584 0.022 2 890 105 105 LEU CD2 C 25.115 0.014 2 891 105 105 LEU N N 118.918 0.104 1 892 106 106 GLY H H 7.947 0.009 1 893 106 106 GLY C C 174.729 . 1 894 106 106 GLY CA C 45.570 0.0 1 895 106 106 GLY N N 106.940 0.041 1 896 107 107 GLY H H 8.084 0.01 1 897 107 107 GLY HA3 H 3.902 . 1 898 107 107 GLY C C 174.552 . 1 899 107 107 GLY CA C 45.677 . 1 900 107 107 GLY N N 107.994 0.033 1 901 108 108 GLY H H 8.252 0.004 1 902 108 108 GLY HA3 H 3.856 . 1 903 108 108 GLY C C 173.936 . 1 904 108 108 GLY CA C 45.413 0.001 1 905 108 108 GLY N N 108.358 0.021 1 906 109 109 LEU H H 7.931 0.012 1 907 109 109 LEU HA H 4.267 . 1 908 109 109 LEU C C 177.018 . 1 909 109 109 LEU CA C 55.485 0.001 1 910 109 109 LEU CB C 42.530 . 1 911 109 109 LEU N N 121.173 0.048 1 912 110 110 ILE H H 7.986 0.005 1 913 110 110 ILE HA H 3.949 0.001 1 914 110 110 ILE HB H 1.692 0.003 1 915 110 110 ILE HG12 H 1.315 0.005 2 916 110 110 ILE HG13 H 1.018 0.005 2 917 110 110 ILE HG2 H 0.704 0.004 1 918 110 110 ILE HD1 H 0.685 0.005 1 919 110 110 ILE C C 176.034 . 1 920 110 110 ILE CA C 61.253 0.085 1 921 110 110 ILE CB C 38.333 . 1 922 110 110 ILE CG1 C 27.315 0.008 1 923 110 110 ILE CG2 C 17.449 0.008 1 924 110 110 ILE CD1 C 12.727 0.014 1 925 110 110 ILE N N 121.187 0.001 1 926 111 111 MET H H 8.155 0.009 1 927 111 111 MET CA C 55.341 . 1 928 111 111 MET CB C 32.593 . 1 929 111 111 MET N N 123.406 0.1 1 930 112 112 SER C C 174.289 . 1 931 112 112 SER CA C 58.660 . 1 932 112 112 SER CB C 63.571 . 1 933 113 113 TRP H H 7.921 0.005 1 934 113 113 TRP HA H 4.520 0.001 1 935 113 113 TRP HB2 H 3.177 . 2 936 113 113 TRP HB3 H 3.177 . 2 937 113 113 TRP HD1 H 7.191 . 1 938 113 113 TRP HE1 H 10.041 0.035 1 939 113 113 TRP HZ2 H 7.413 0.005 1 940 113 113 TRP HH2 H 7.153 0.002 1 941 113 113 TRP C C 176.462 . 1 942 113 113 TRP CA C 57.581 0.09 1 943 113 113 TRP CB C 29.453 . 1 944 113 113 TRP CZ2 C 114.630 0.01 1 945 113 113 TRP CH2 C 124.605 . 1 946 113 113 TRP N N 122.098 0.021 1 947 113 113 TRP NE1 N 129.331 0.032 1 948 114 114 GLY H H 8.039 0.005 1 949 114 114 GLY C C 173.488 . 1 950 114 114 GLY CA C 45.510 0.0 1 951 114 114 GLY N N 109.329 0.069 1 952 115 115 ARG H H 7.873 0.006 1 953 115 115 ARG C C 175.801 . 1 954 115 115 ARG CA C 56.088 0.0 1 955 115 115 ARG CB C 30.908 . 1 956 115 115 ARG N N 119.768 0.026 1 957 116 116 LEU H H 8.108 0.011 1 958 116 116 LEU C C 175.704 . 1 959 116 116 LEU CA C 55.442 0.001 1 960 116 116 LEU CB C 42.590 . 1 961 116 116 LEU N N 122.958 0.061 1 962 117 117 PHE H H 7.454 0.005 1 963 117 117 PHE HA H 4.311 0.003 1 964 117 117 PHE HB2 H 3.045 0.005 2 965 117 117 PHE HB3 H 2.844 0.006 2 966 117 117 PHE CA C 58.720 0.083 1 967 117 117 PHE CB C 40.322 0.015 1 968 117 117 PHE N N 123.774 0.045 1 stop_ save_