data_26047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lysine dimethylated FKBP12 ; _BMRB_accession_number 26047 _BMRB_flat_file_name bmr26047.str _Entry_type original _Submission_date 2016-05-05 _Accession_date 2016-05-05 _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 Hattori Yoshikazu . . 2 Sebera Jukab . . 3 Sychrovsky Vladimir . . 4 Furuita Kyoko . . 5 Sugiki Toshihiko . . 6 Ohki Izuru . . 7 Ikegami Takahisa . . 8 Kobayashi Naohiro . . 9 Tanaka Yoshiyuki . . 10 Fujiwara Toshimichi . . 11 Kojima Chojiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 675 "13C chemical shifts" 494 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-15 original BMRB . stop_ _Original_release_date 2016-05-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Observation of Protein Surface Salt Bridges at Neutral pH ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hattori Yoshikazu . . 2 Sebera Jukab . . 3 Sychrovsky Vladimir . . 4 Furuita Kyoko . . 5 Sugiki Toshihiko . . 6 Ohki Izuru . . 7 Ikegami Takahisa . . 8 Kobayashi Naohiro . . 9 Tanaka Yoshiyuki . . 10 Fujiwara Toshimichi . . 11 Kojima Chojiro . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lysine dimethylated FKBP12' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12425.415 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GPSMGVQVETISPGDGRTFP XRGQTCVVHYTGMLEDGXXF DSSRDRNXPFXFMLGXQEVI RGWEEGVAQMSVGQRAXLTI SPDYAYGATGHPGIIPPHAT LVFDVELLXLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 PRO 3 -1 SER 4 0 MET 5 1 GLY 6 2 VAL 7 3 GLN 8 4 VAL 9 5 GLU 10 6 THR 11 7 ILE 12 8 SER 13 9 PRO 14 10 GLY 15 11 ASP 16 12 GLY 17 13 ARG 18 14 THR 19 15 PHE 20 16 PRO 21 17 MLY 22 18 ARG 23 19 GLY 24 20 GLN 25 21 THR 26 22 CYS 27 23 VAL 28 24 VAL 29 25 HIS 30 26 TYR 31 27 THR 32 28 GLY 33 29 MET 34 30 LEU 35 31 GLU 36 32 ASP 37 33 GLY 38 34 MLY 39 35 MLY 40 36 PHE 41 37 ASP 42 38 SER 43 39 SER 44 40 ARG 45 41 ASP 46 42 ARG 47 43 ASN 48 44 MLY 49 45 PRO 50 46 PHE 51 47 MLY 52 48 PHE 53 49 MET 54 50 LEU 55 51 GLY 56 52 MLY 57 53 GLN 58 54 GLU 59 55 VAL 60 56 ILE 61 57 ARG 62 58 GLY 63 59 TRP 64 60 GLU 65 61 GLU 66 62 GLY 67 63 VAL 68 64 ALA 69 65 GLN 70 66 MET 71 67 SER 72 68 VAL 73 69 GLY 74 70 GLN 75 71 ARG 76 72 ALA 77 73 MLY 78 74 LEU 79 75 THR 80 76 ILE 81 77 SER 82 78 PRO 83 79 ASP 84 80 TYR 85 81 ALA 86 82 TYR 87 83 GLY 88 84 ALA 89 85 THR 90 86 GLY 91 87 HIS 92 88 PRO 93 89 GLY 94 90 ILE 95 91 ILE 96 92 PRO 97 93 PRO 98 94 HIS 99 95 ALA 100 96 THR 101 97 LEU 102 98 VAL 103 99 PHE 104 100 ASP 105 101 VAL 106 102 GLU 107 103 LEU 108 104 LEU 109 105 MLY 110 106 LEU 111 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_MLY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-DIMETHYL-LYSINE _BMRB_code MLY _PDB_code MLY _Standard_residue_derivative . _Molecular_mass 174.241 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? CH1 CH1 C . 0 . ? CH2 CH2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH13 HH13 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HH23 HH23 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CH1 ? ? SING NZ CH2 ? ? SING CH1 HH11 ? ? SING CH1 HH12 ? ? SING CH1 HH13 ? ? SING CH2 HH21 ? ? SING CH2 HH22 ? ? SING CH2 HH23 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity human 9606 Eukaryota Metazoa Homo sapiens 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 'recombinant technology' . Escherichia coli . pGEX 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 $entity 1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 30 mM 'natural abundance' DTT 3 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MagRO-NMRView _Saveframe_category software _Name MagRO-NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi, Naohiro' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'with a TXI cryogenic probe' 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HC(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY 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 pH 6.8 . pH temperature 303 . 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_ _Software_label $MagRO-NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' '3D HNCO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HC(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 entity _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 HA H 4.485 0.03 1 2 -2 2 PRO HB2 H 1.935 0.03 2 3 -2 2 PRO HB3 H 2.28 0.03 2 4 -2 2 PRO HG2 H 1.976 0.03 1 5 -2 2 PRO HG3 H 1.976 0.03 1 6 -2 2 PRO HD2 H 3.543 0.03 2 7 -2 2 PRO HD3 H 3.516 0.03 2 8 -2 2 PRO C C 176.57 0.3 1 9 -2 2 PRO CA C 63.243 0.3 1 10 -2 2 PRO CB C 32.29 0.3 1 11 -2 2 PRO CG C 27.031 0.3 1 12 -2 2 PRO CD C 49.763 0.3 1 13 -1 3 SER H H 8.542 0.03 1 14 -1 3 SER HA H 4.422 0.03 1 15 -1 3 SER HB2 H 3.818 0.03 2 16 -1 3 SER HB3 H 3.839 0.03 2 17 -1 3 SER C C 174.384 0.3 1 18 -1 3 SER CA C 58.23 0.3 1 19 -1 3 SER CB C 63.838 0.3 1 20 -1 3 SER N N 116.659 0.3 1 21 0 4 MET H H 8.356 0.03 1 22 0 4 MET HA H 4.441 0.03 1 23 0 4 MET HB2 H 2.011 0.03 2 24 0 4 MET HB3 H 1.925 0.03 2 25 0 4 MET HG2 H 2.54 0.03 2 26 0 4 MET HG3 H 2.475 0.03 2 27 0 4 MET HE H 1.998 0.03 1 28 0 4 MET C C 176.182 0.3 1 29 0 4 MET CA C 55.346 0.3 1 30 0 4 MET CB C 33.248 0.3 1 31 0 4 MET CG C 31.913 0.3 1 32 0 4 MET CE C 17.013 0.3 1 33 0 4 MET N N 122.115 0.3 1 34 1 5 GLY H H 8.157 0.03 1 35 1 5 GLY HA2 H 3.132 0.03 2 36 1 5 GLY HA3 H 2.818 0.03 2 37 1 5 GLY C C 172.468 0.3 1 38 1 5 GLY CA C 45.585 0.3 1 39 1 5 GLY N N 110.724 0.3 1 40 2 6 VAL H H 7.471 0.03 1 41 2 6 VAL HA H 4.889 0.03 1 42 2 6 VAL HB H 1.845 0.03 1 43 2 6 VAL HG1 H 0.804 0.03 2 44 2 6 VAL HG2 H 0.741 0.03 2 45 2 6 VAL C C 173.396 0.3 1 46 2 6 VAL CA C 59.731 0.3 1 47 2 6 VAL CB C 34.6 0.3 1 48 2 6 VAL CG1 C 19.137 0.3 2 49 2 6 VAL CG2 C 22.411 0.3 2 50 2 6 VAL N N 117.765 0.3 1 51 3 7 GLN H H 8.514 0.03 1 52 3 7 GLN HA H 4.686 0.03 1 53 3 7 GLN HB2 H 2.111 0.03 2 54 3 7 GLN HB3 H 1.935 0.03 2 55 3 7 GLN HG2 H 2.279 0.03 2 56 3 7 GLN HG3 H 2.32 0.03 2 57 3 7 GLN HE21 H 7.428 0.03 2 58 3 7 GLN HE22 H 6.793 0.03 2 59 3 7 GLN C C 174.658 0.3 1 60 3 7 GLN CA C 54.379 0.3 1 61 3 7 GLN CB C 31.669 0.3 1 62 3 7 GLN CG C 34.032 0.3 1 63 3 7 GLN N N 126.962 0.3 1 64 3 7 GLN NE2 N 111.658 0.3 1 65 4 8 VAL H H 8.823 0.03 1 66 4 8 VAL HA H 4.52 0.03 1 67 4 8 VAL HB H 2.01 0.03 1 68 4 8 VAL HG1 H 0.781 0.03 2 69 4 8 VAL HG2 H 0.647 0.03 2 70 4 8 VAL C C 175.411 0.3 1 71 4 8 VAL CA C 61.993 0.3 1 72 4 8 VAL CB C 33.355 0.3 1 73 4 8 VAL CG1 C 21.127 0.3 2 74 4 8 VAL CG2 C 20.638 0.3 2 75 4 8 VAL N N 125.396 0.3 1 76 5 9 GLU H H 9.024 0.03 1 77 5 9 GLU HA H 4.782 0.03 1 78 5 9 GLU HB2 H 1.953 0.03 2 79 5 9 GLU HB3 H 2.098 0.03 2 80 5 9 GLU HG2 H 2.168 0.03 2 81 5 9 GLU HG3 H 2.102 0.03 2 82 5 9 GLU C C 175.83 0.3 1 83 5 9 GLU CA C 54.451 0.3 1 84 5 9 GLU CB C 32.818 0.3 1 85 5 9 GLU CG C 36.636 0.3 1 86 5 9 GLU N N 128.706 0.3 1 87 6 10 THR H H 9.173 0.03 1 88 6 10 THR HA H 3.898 0.03 1 89 6 10 THR HB H 4.079 0.03 1 90 6 10 THR HG2 H 1.116 0.03 1 91 6 10 THR C C 173.675 0.3 1 92 6 10 THR CA C 66.715 0.3 1 93 6 10 THR CB C 68.934 0.3 1 94 6 10 THR CG2 C 22.44 0.3 1 95 6 10 THR N N 124.408 0.3 1 96 7 11 ILE H H 9.329 0.03 1 97 7 11 ILE HA H 4.071 0.03 1 98 7 11 ILE HB H 1.29 0.03 1 99 7 11 ILE HG12 H 1.05 0.03 2 100 7 11 ILE HG13 H 1.558 0.03 2 101 7 11 ILE HG2 H 0.856 0.03 1 102 7 11 ILE HD1 H 0.716 0.03 1 103 7 11 ILE C C 175.768 0.3 1 104 7 11 ILE CA C 63.285 0.3 1 105 7 11 ILE CB C 39.659 0.3 1 106 7 11 ILE CG1 C 27.912 0.3 1 107 7 11 ILE CG2 C 16.616 0.3 1 108 7 11 ILE CD1 C 13.451 0.3 1 109 7 11 ILE N N 129.476 0.3 1 110 8 12 SER H H 8.3 0.03 1 111 8 12 SER HA H 4.987 0.03 1 112 8 12 SER HB2 H 3.79 0.03 2 113 8 12 SER HB3 H 3.868 0.03 2 114 8 12 SER C C 171.895 0.3 1 115 8 12 SER CA C 55.577 0.3 1 116 8 12 SER CB C 64.384 0.3 1 117 8 12 SER N N 114.774 0.3 1 118 9 13 PRO HA H 4.331 0.03 1 119 9 13 PRO HB2 H 2.112 0.03 2 120 9 13 PRO HB3 H 2.293 0.03 2 121 9 13 PRO HG2 H 2.054 0.03 2 122 9 13 PRO HG3 H 2.019 0.03 2 123 9 13 PRO HD2 H 3.802 0.03 2 124 9 13 PRO HD3 H 3.725 0.03 2 125 9 13 PRO C C 177.628 0.3 1 126 9 13 PRO CA C 63.646 0.3 1 127 9 13 PRO CB C 32.91 0.3 1 128 9 13 PRO CG C 27.119 0.3 1 129 9 13 PRO CD C 51.127 0.3 1 130 10 14 GLY H H 8.464 0.03 1 131 10 14 GLY HA2 H 3.516 0.03 2 132 10 14 GLY HA3 H 4.147 0.03 2 133 10 14 GLY C C 174.203 0.3 1 134 10 14 GLY CA C 44.176 0.3 1 135 10 14 GLY N N 107.91 0.3 1 136 11 15 ASP H H 8.049 0.03 1 137 11 15 ASP HA H 4.289 0.03 1 138 11 15 ASP HB2 H 2.979 0.03 2 139 11 15 ASP HB3 H 2.726 0.03 2 140 11 15 ASP C C 178.317 0.3 1 141 11 15 ASP CA C 54.629 0.3 1 142 11 15 ASP CB C 39.382 0.3 1 143 11 15 ASP N N 118.911 0.3 1 144 12 16 GLY H H 8.719 0.03 1 145 12 16 GLY HA2 H 3.465 0.03 2 146 12 16 GLY HA3 H 4.003 0.03 2 147 12 16 GLY C C 173.279 0.3 1 148 12 16 GLY CA C 46.049 0.3 1 149 12 16 GLY N N 108.262 0.3 1 150 13 17 ARG H H 8.539 0.03 1 151 13 17 ARG HA H 4.709 0.03 1 152 13 17 ARG HB2 H 1.729 0.03 2 153 13 17 ARG HB3 H 1.538 0.03 2 154 13 17 ARG HG2 H 1.421 0.03 2 155 13 17 ARG HG3 H 1.535 0.03 2 156 13 17 ARG HD2 H 3.152 0.03 1 157 13 17 ARG HD3 H 3.152 0.03 1 158 13 17 ARG C C 175.038 0.3 1 159 13 17 ARG CA C 56.794 0.3 1 160 13 17 ARG CB C 34.416 0.3 1 161 13 17 ARG CG C 26.763 0.3 1 162 13 17 ARG CD C 43.359 0.3 1 163 13 17 ARG N N 117.671 0.3 1 164 14 18 THR H H 10.197 0.03 1 165 14 18 THR HA H 4.205 0.03 1 166 14 18 THR HB H 4.211 0.03 1 167 14 18 THR HG2 H 1.094 0.03 1 168 14 18 THR C C 172.353 0.3 1 169 14 18 THR CA C 62.06 0.3 1 170 14 18 THR CB C 66.395 0.3 1 171 14 18 THR CG2 C 22.378 0.3 1 172 14 18 THR N N 125.323 0.3 1 173 15 19 PHE H H 8.086 0.03 1 174 15 19 PHE HA H 5.232 0.03 1 175 15 19 PHE HB2 H 3.08 0.03 2 176 15 19 PHE HB3 H 2.606 0.03 2 177 15 19 PHE HD1 H 7.041 0.03 1 178 15 19 PHE HD2 H 7.041 0.03 1 179 15 19 PHE HE1 H 7.078 0.03 1 180 15 19 PHE HE2 H 7.078 0.03 1 181 15 19 PHE HZ H 7.064 0.03 1 182 15 19 PHE C C 174.388 0.3 1 183 15 19 PHE CA C 54.495 0.3 1 184 15 19 PHE CB C 39.883 0.3 1 185 15 19 PHE CD1 C 132.754 0.3 1 186 15 19 PHE CD2 C 132.754 0.3 1 187 15 19 PHE CE1 C 130.847 0.3 1 188 15 19 PHE CE2 C 130.847 0.3 1 189 15 19 PHE CZ C 128.764 0.3 1 190 15 19 PHE N N 124.865 0.3 1 191 16 20 PRO HA H 4.348 0.03 1 192 16 20 PRO HB2 H 1.646 0.03 2 193 16 20 PRO HB3 H 2.012 0.03 2 194 16 20 PRO HG2 H 2.114 0.03 2 195 16 20 PRO HG3 H 1.789 0.03 2 196 16 20 PRO HD2 H 4.02 0.03 2 197 16 20 PRO HD3 H 4.29 0.03 2 198 16 20 PRO C C 175.449 0.3 1 199 16 20 PRO CA C 63.082 0.3 1 200 16 20 PRO CB C 33.459 0.3 1 201 16 20 PRO CG C 28.435 0.3 1 202 16 20 PRO CD C 51.579 0.3 1 203 17 21 MLY C C 175.991 0.3 1 204 17 21 MLY CA C 53.547 0.3 1 205 17 21 MLY CB C 35.019 0.3 1 206 17 21 MLY CD C 26.182 0.3 1 207 17 21 MLY CE C 60.246 0.3 1 208 17 21 MLY CG C 24.534 0.3 1 209 17 21 MLY H H 8.485 0.03 1 210 17 21 MLY HA H 4.59 0.03 1 211 17 21 MLY HB2 H 1.813 0.03 2 212 17 21 MLY HB3 H 1.545 0.03 2 213 17 21 MLY HD2 H 1.654 0.03 2 214 17 21 MLY HD3 H 1.729 0.03 2 215 17 21 MLY HE2 H 3.125 0.03 1 216 17 21 MLY HE3 H 3.125 0.03 1 217 17 21 MLY HG2 H 1.46 0.03 2 218 17 21 MLY HG3 H 1.425 0.03 2 219 17 21 MLY HH1 H 2.86 0 2 220 17 21 MLY HH2 H 2.86 0 2 221 17 21 MLY N N 121.273 0.3 1 222 18 22 ARG H H 8.489 0.03 1 223 18 22 ARG HA H 3.616 0.03 1 224 18 22 ARG HB2 H 1.776 0.03 2 225 18 22 ARG HB3 H 1.729 0.03 2 226 18 22 ARG HG2 H 1.704 0.03 2 227 18 22 ARG HG3 H 1.505 0.03 2 228 18 22 ARG HD2 H 3.215 0.03 1 229 18 22 ARG HD3 H 3.215 0.03 1 230 18 22 ARG C C 177.336 0.3 1 231 18 22 ARG CA C 58.855 0.3 1 232 18 22 ARG CB C 29.74 0.3 1 233 18 22 ARG CG C 28.057 0.3 1 234 18 22 ARG CD C 43.372 0.3 1 235 18 22 ARG N N 120.621 0.3 1 236 19 23 GLY H H 8.682 0.03 1 237 19 23 GLY HA2 H 4.385 0.03 2 238 19 23 GLY HA3 H 3.636 0.03 2 239 19 23 GLY C C 174.204 0.3 1 240 19 23 GLY CA C 44.943 0.3 1 241 19 23 GLY N N 112.901 0.3 1 242 20 24 GLN H H 8.103 0.03 1 243 20 24 GLN HA H 4.497 0.03 1 244 20 24 GLN HB2 H 1.883 0.03 2 245 20 24 GLN HB3 H 2.274 0.03 2 246 20 24 GLN HG2 H 2.287 0.03 1 247 20 24 GLN HG3 H 2.287 0.03 1 248 20 24 GLN HE21 H 7.583 0.03 2 249 20 24 GLN HE22 H 6.457 0.03 2 250 20 24 GLN C C 174.974 0.3 1 251 20 24 GLN CA C 56.335 0.3 1 252 20 24 GLN CB C 30.891 0.3 1 253 20 24 GLN CG C 35.834 0.3 1 254 20 24 GLN N N 118.698 0.3 1 255 20 24 GLN NE2 N 110.602 0.3 1 256 21 25 THR H H 8.729 0.03 1 257 21 25 THR HA H 4.457 0.03 1 258 21 25 THR HB H 3.881 0.03 1 259 21 25 THR HG2 H 0.805 0.03 1 260 21 25 THR C C 173.797 0.3 1 261 21 25 THR CA C 63.067 0.3 1 262 21 25 THR CB C 68.825 0.3 1 263 21 25 THR CG2 C 21.393 0.3 1 264 21 25 THR N N 119.715 0.3 1 265 22 26 CYS H H 8.826 0.03 1 266 22 26 CYS HA H 4.269 0.03 1 267 22 26 CYS HB2 H 1.808 0.03 2 268 22 26 CYS HB3 H 1.694 0.03 2 269 22 26 CYS C C 172.458 0.3 1 270 22 26 CYS CA C 58.011 0.3 1 271 22 26 CYS CB C 28.794 0.3 1 272 22 26 CYS N N 126.008 0.3 1 273 23 27 VAL H H 8.063 0.03 1 274 23 27 VAL HA H 4.595 0.03 1 275 23 27 VAL HB H 1.999 0.03 1 276 23 27 VAL HG1 H 0.726 0.03 2 277 23 27 VAL HG2 H 0.59 0.03 2 278 23 27 VAL C C 175.899 0.3 1 279 23 27 VAL CA C 61.411 0.3 1 280 23 27 VAL CB C 31.277 0.3 1 281 23 27 VAL CG1 C 21.41 0.3 2 282 23 27 VAL CG2 C 19.862 0.3 2 283 23 27 VAL N N 123.456 0.3 1 284 24 28 VAL H H 9.62 0.03 1 285 24 28 VAL HA H 5.852 0.03 1 286 24 28 VAL HB H 2.377 0.03 1 287 24 28 VAL HG1 H 0.902 0.03 2 288 24 28 VAL HG2 H 1.273 0.03 2 289 24 28 VAL C C 175.589 0.3 1 290 24 28 VAL CA C 57.962 0.3 1 291 24 28 VAL CB C 35.885 0.3 1 292 24 28 VAL CG1 C 21.845 0.3 2 293 24 28 VAL CG2 C 20.114 0.3 2 294 24 28 VAL N N 118.126 0.3 1 295 25 29 HIS H H 8.579 0.03 1 296 25 29 HIS HA H 5.865 0.03 1 297 25 29 HIS HB2 H 2.853 0.03 2 298 25 29 HIS HB3 H 2.714 0.03 2 299 25 29 HIS HD2 H 6.971 0.03 1 300 25 29 HIS HE1 H 7.09 0.03 1 301 25 29 HIS C C 176.663 0.3 1 302 25 29 HIS CA C 54.463 0.3 1 303 25 29 HIS CB C 35.454 0.3 1 304 25 29 HIS CD2 C 117.469 0.3 1 305 25 29 HIS CE1 C 136.97 0.3 1 306 25 29 HIS N N 118.824 0.3 1 307 26 30 TYR H H 9.937 0.03 1 308 26 30 TYR HA H 6.441 0.03 1 309 26 30 TYR HB2 H 2.878 0.03 2 310 26 30 TYR HB3 H 2.957 0.03 2 311 26 30 TYR HD1 H 6.955 0.03 1 312 26 30 TYR HD2 H 6.955 0.03 1 313 26 30 TYR HE1 H 6.553 0.03 1 314 26 30 TYR HE2 H 6.553 0.03 1 315 26 30 TYR C C 173.864 0.3 1 316 26 30 TYR CA C 55.934 0.3 1 317 26 30 TYR CB C 44.38 0.3 1 318 26 30 TYR CD1 C 132.845 0.3 1 319 26 30 TYR CD2 C 132.845 0.3 1 320 26 30 TYR CE1 C 117.888 0.3 1 321 26 30 TYR CE2 C 117.888 0.3 1 322 26 30 TYR N N 118.524 0.3 1 323 27 31 THR H H 8.716 0.03 1 324 27 31 THR HA H 4.482 0.03 1 325 27 31 THR HB H 3.968 0.03 1 326 27 31 THR HG2 H 1.2 0.03 1 327 27 31 THR C C 172.648 0.3 1 328 27 31 THR CA C 63.163 0.3 1 329 27 31 THR CB C 72.324 0.3 1 330 27 31 THR CG2 C 22.225 0.3 1 331 27 31 THR N N 117.098 0.3 1 332 28 32 GLY H H 9.316 0.03 1 333 28 32 GLY HA2 H 3.987 0.03 2 334 28 32 GLY HA3 H 2.154 0.03 2 335 28 32 GLY C C 171.083 0.3 1 336 28 32 GLY CA C 45.419 0.3 1 337 28 32 GLY N N 115.59 0.3 1 338 29 33 MET H H 9.192 0.03 1 339 29 33 MET HA H 5.251 0.03 1 340 29 33 MET HB2 H 1.941 0.03 2 341 29 33 MET HB3 H 1.857 0.03 2 342 29 33 MET HG2 H 2.019 0.03 2 343 29 33 MET HG3 H 2.327 0.03 2 344 29 33 MET HE H 1.891 0.03 1 345 29 33 MET C C 175.508 0.3 1 346 29 33 MET CA C 54.221 0.3 1 347 29 33 MET CB C 37.913 0.3 1 348 29 33 MET CG C 31.86 0.3 1 349 29 33 MET CE C 16.836 0.3 1 350 29 33 MET N N 125.723 0.3 1 351 30 34 LEU H H 8.433 0.03 1 352 30 34 LEU HA H 4.772 0.03 1 353 30 34 LEU HB2 H 2.205 0.03 2 354 30 34 LEU HB3 H 1.898 0.03 2 355 30 34 LEU HG H 1.906 0.03 1 356 30 34 LEU HD1 H 1.045 0.03 2 357 30 34 LEU HD2 H 0.841 0.03 2 358 30 34 LEU C C 179.278 0.3 1 359 30 34 LEU CA C 54.169 0.3 1 360 30 34 LEU CB C 41.634 0.3 1 361 30 34 LEU CG C 27.914 0.3 1 362 30 34 LEU CD1 C 25.782 0.3 2 363 30 34 LEU CD2 C 23.131 0.3 2 364 30 34 LEU N N 119.15 0.3 1 365 31 35 GLU H H 9.11 0.03 1 366 31 35 GLU HA H 3.816 0.03 1 367 31 35 GLU HB2 H 2.05 0.03 2 368 31 35 GLU HB3 H 2.131 0.03 2 369 31 35 GLU HG2 H 2.252 0.03 1 370 31 35 GLU HG3 H 2.252 0.03 1 371 31 35 GLU C C 176.568 0.3 1 372 31 35 GLU CA C 59.788 0.3 1 373 31 35 GLU CB C 29.883 0.3 1 374 31 35 GLU CG C 36.796 0.3 1 375 31 35 GLU N N 120.636 0.3 1 376 32 36 ASP H H 7.826 0.03 1 377 32 36 ASP HA H 4.42 0.03 1 378 32 36 ASP HB2 H 2.985 0.03 2 379 32 36 ASP HB3 H 2.567 0.03 2 380 32 36 ASP C C 177.209 0.3 1 381 32 36 ASP CA C 53.556 0.3 1 382 32 36 ASP CB C 40.03 0.3 1 383 32 36 ASP N N 115.429 0.3 1 384 33 37 GLY H H 8.222 0.03 1 385 33 37 GLY HA2 H 4.275 0.03 2 386 33 37 GLY HA3 H 3.638 0.03 2 387 33 37 GLY C C 174.277 0.3 1 388 33 37 GLY CA C 44.891 0.3 1 389 33 37 GLY N N 108.489 0.3 1 390 34 38 MLY C C 176.263 0.3 1 391 34 38 MLY CA C 57.243 0.3 1 392 34 38 MLY CB C 32.719 0.3 1 393 34 38 MLY CD C 26.516 0.3 1 394 34 38 MLY CE C 60.196 0.3 1 395 34 38 MLY CG C 25.043 0.3 1 396 34 38 MLY H H 7.861 0.03 1 397 34 38 MLY HA H 4.103 0.03 1 398 34 38 MLY HB2 H 1.93 0.03 2 399 34 38 MLY HB3 H 1.795 0.03 2 400 34 38 MLY HD2 H 1.797 0.03 2 401 34 38 MLY HD3 H 1.834 0.03 2 402 34 38 MLY HE2 H 3.114 0.03 1 403 34 38 MLY HE3 H 3.114 0.03 1 404 34 38 MLY HG2 H 1.3 0.03 2 405 34 38 MLY HG3 H 1.422 0.03 2 406 34 38 MLY HH1 H 2.86 0 2 407 34 38 MLY HH2 H 2.86 0 2 408 34 38 MLY N N 121.723 0.3 1 409 35 39 MLY C C 176.491 0.3 1 410 35 39 MLY CA C 56.574 0.3 1 411 35 39 MLY CB C 32.583 0.3 1 412 35 39 MLY CD C 26.532 0.3 1 413 35 39 MLY CE C 58.953 0.3 1 414 35 39 MLY CG C 24.561 0.3 1 415 35 39 MLY H H 8.574 0.03 1 416 35 39 MLY HA H 4.482 0.03 1 417 35 39 MLY HB2 H 1.667 0.03 1 418 35 39 MLY HB3 H 1.667 0.03 1 419 35 39 MLY HD2 H 1.715 0.03 1 420 35 39 MLY HD3 H 1.715 0.03 1 421 35 39 MLY HE2 H 2.94 0.03 2 422 35 39 MLY HE3 H 3.015 0.03 2 423 35 39 MLY HG2 H 1.118 0.03 2 424 35 39 MLY HG3 H 1.416 0.03 2 425 35 39 MLY HH1 H 2.742 0 2 426 35 39 MLY HH2 H 2.742 0 2 427 35 39 MLY N N 127.611 0.3 1 428 36 40 PHE H H 8.495 0.03 1 429 36 40 PHE HA H 5.11 0.03 1 430 36 40 PHE HB2 H 3.278 0.03 2 431 36 40 PHE HB3 H 2.627 0.03 2 432 36 40 PHE HD1 H 6.951 0.03 1 433 36 40 PHE HD2 H 6.951 0.03 1 434 36 40 PHE HE1 H 7.232 0.03 1 435 36 40 PHE HE2 H 7.232 0.03 1 436 36 40 PHE HZ H 7.03 0.03 1 437 36 40 PHE C C 174.493 0.3 1 438 36 40 PHE CA C 56.251 0.3 1 439 36 40 PHE CB C 41.093 0.3 1 440 36 40 PHE CD1 C 132.72 0.3 1 441 36 40 PHE CD2 C 132.72 0.3 1 442 36 40 PHE CE1 C 131.212 0.3 1 443 36 40 PHE CE2 C 131.212 0.3 1 444 36 40 PHE CZ C 129.808 0.3 1 445 36 40 PHE N N 121.28 0.3 1 446 37 41 ASP H H 6.765 0.03 1 447 37 41 ASP HA H 4.827 0.03 1 448 37 41 ASP HB2 H 3.345 0.03 2 449 37 41 ASP HB3 H 2.151 0.03 2 450 37 41 ASP C C 174.807 0.3 1 451 37 41 ASP CA C 54.739 0.3 1 452 37 41 ASP CB C 44.386 0.3 1 453 37 41 ASP N N 118.871 0.3 1 454 38 42 SER H H 8.196 0.03 1 455 38 42 SER HA H 4.581 0.03 1 456 38 42 SER HB2 H 3.979 0.03 2 457 38 42 SER HB3 H 3.597 0.03 2 458 38 42 SER C C 174.967 0.3 1 459 38 42 SER CA C 57.033 0.3 1 460 38 42 SER CB C 64.862 0.3 1 461 38 42 SER N N 118.532 0.3 1 462 39 43 SER H H 7.872 0.03 1 463 39 43 SER HA H 4.131 0.03 1 464 39 43 SER HB2 H 5.041 0.03 2 465 39 43 SER HB3 H 3.777 0.03 2 466 39 43 SER C C 177.101 0.3 1 467 39 43 SER CA C 61.69 0.3 1 468 39 43 SER CB C 61.632 0.3 1 469 39 43 SER N N 124.92 0.3 1 470 40 44 ARG H H 7.617 0.03 1 471 40 44 ARG HA H 3.607 0.03 1 472 40 44 ARG HB2 H 1.471 0.03 2 473 40 44 ARG HB3 H 1.369 0.03 2 474 40 44 ARG HG2 H 1.09 0.03 2 475 40 44 ARG HG3 H 0.664 0.03 2 476 40 44 ARG HD2 H 2.699 0.03 2 477 40 44 ARG HD3 H 2.808 0.03 2 478 40 44 ARG C C 179.844 0.3 1 479 40 44 ARG CA C 58.859 0.3 1 480 40 44 ARG CB C 28.763 0.3 1 481 40 44 ARG CG C 28.866 0.3 1 482 40 44 ARG CD C 42.898 0.3 1 483 40 44 ARG N N 124.309 0.3 1 484 41 45 ASP H H 7.079 0.03 1 485 41 45 ASP HA H 4.314 0.03 1 486 41 45 ASP HB2 H 2.785 0.03 2 487 41 45 ASP HB3 H 2.658 0.03 2 488 41 45 ASP C C 176.75 0.3 1 489 41 45 ASP CA C 56.536 0.3 1 490 41 45 ASP CB C 40.095 0.3 1 491 41 45 ASP N N 118.394 0.3 1 492 42 46 ARG H H 6.859 0.03 1 493 42 46 ARG HA H 4.431 0.03 1 494 42 46 ARG HB2 H 1.999 0.03 1 495 42 46 ARG HB3 H 1.999 0.03 1 496 42 46 ARG HG2 H 1.669 0.03 2 497 42 46 ARG HG3 H 1.759 0.03 2 498 42 46 ARG HD2 H 3.491 0.03 2 499 42 46 ARG HD3 H 3.233 0.03 2 500 42 46 ARG C C 175.43 0.3 1 501 42 46 ARG CA C 56.099 0.3 1 502 42 46 ARG CB C 31.577 0.3 1 503 42 46 ARG CG C 28.705 0.3 1 504 42 46 ARG CD C 43.743 0.3 1 505 42 46 ARG N N 115.037 0.3 1 506 43 47 ASN H H 7.804 0.03 1 507 43 47 ASN HA H 4.408 0.03 1 508 43 47 ASN HB2 H 3.197 0.03 2 509 43 47 ASN HB3 H 2.68 0.03 2 510 43 47 ASN HD21 H 6.825 0.03 2 511 43 47 ASN HD22 H 7.567 0.03 2 512 43 47 ASN C C 174.108 0.3 1 513 43 47 ASN CA C 54.13 0.3 1 514 43 47 ASN CB C 37.675 0.3 1 515 43 47 ASN N N 115.52 0.3 1 516 43 47 ASN ND2 N 112.317 0.3 1 517 44 48 MLY C C 172.366 0.3 1 518 44 48 MLY CA C 53.513 0.3 1 519 44 48 MLY CB C 35.501 0.3 1 520 44 48 MLY CD C 26.594 0.3 1 521 44 48 MLY CE C 60.202 0.3 1 522 44 48 MLY CG C 24.128 0.3 1 523 44 48 MLY H H 7.394 0.03 1 524 44 48 MLY HA H 4.913 0.03 1 525 44 48 MLY HB2 H 1.81 0.03 2 526 44 48 MLY HB3 H 1.707 0.03 2 527 44 48 MLY HD2 H 1.794 0.03 2 528 44 48 MLY HD3 H 1.832 0.03 2 529 44 48 MLY HE2 H 3.186 0.03 1 530 44 48 MLY HE3 H 3.186 0.03 1 531 44 48 MLY HG2 H 1.471 0.03 1 532 44 48 MLY HG3 H 1.471 0.03 1 533 44 48 MLY HH1 H 2.924 0 2 534 44 48 MLY HH2 H 2.924 0 2 535 44 48 MLY N N 115.449 0.3 1 536 45 49 PRO HA H 3.914 0.03 1 537 45 49 PRO HB2 H 1.396 0.03 1 538 45 49 PRO HB3 H 1.396 0.03 1 539 45 49 PRO HG2 H 1.709 0.03 2 540 45 49 PRO HG3 H 1.264 0.03 2 541 45 49 PRO HD2 H 3.637 0.03 2 542 45 49 PRO HD3 H 3.586 0.03 2 543 45 49 PRO C C 174.205 0.3 1 544 45 49 PRO CA C 63.03 0.3 1 545 45 49 PRO CB C 32.38 0.3 1 546 45 49 PRO CG C 26.636 0.3 1 547 45 49 PRO CD C 50.721 0.3 1 548 46 50 PHE H H 9.177 0.03 1 549 46 50 PHE HA H 4.946 0.03 1 550 46 50 PHE HB2 H 3.6 0.03 2 551 46 50 PHE HB3 H 3.193 0.03 2 552 46 50 PHE HD1 H 7.338 0.03 1 553 46 50 PHE HD2 H 7.338 0.03 1 554 46 50 PHE HE1 H 7.103 0.03 1 555 46 50 PHE HE2 H 7.103 0.03 1 556 46 50 PHE HZ H 7.131 0.03 1 557 46 50 PHE C C 172.978 0.3 1 558 46 50 PHE CA C 56.691 0.3 1 559 46 50 PHE CB C 43.264 0.3 1 560 46 50 PHE CD1 C 131.455 0.3 1 561 46 50 PHE CD2 C 131.455 0.3 1 562 46 50 PHE CE1 C 131.99 0.3 1 563 46 50 PHE CE2 C 131.99 0.3 1 564 46 50 PHE CZ C 130.168 0.3 1 565 46 50 PHE N N 124.351 0.3 1 566 47 51 MLY C C 174.626 0.3 1 567 47 51 MLY CA C 54.079 0.3 1 568 47 51 MLY CB C 35.515 0.3 1 569 47 51 MLY CD C 26.813 0.3 1 570 47 51 MLY CE C 59.574 0.3 1 571 47 51 MLY CG C 25.324 0.3 1 572 47 51 MLY H H 7.406 0.03 1 573 47 51 MLY HA H 5.58 0.03 1 574 47 51 MLY HB2 H 1.454 0.03 2 575 47 51 MLY HB3 H 1.235 0.03 2 576 47 51 MLY HD2 H 1.596 0.03 2 577 47 51 MLY HD3 H 1.393 0.03 2 578 47 51 MLY HE2 H 2.651 0.03 2 579 47 51 MLY HE3 H 2.884 0.03 2 580 47 51 MLY HG2 H 1.199 0.03 2 581 47 51 MLY HG3 H 1.027 0.03 2 582 47 51 MLY HH1 H 2.717 0 2 583 47 51 MLY HH2 H 2.717 0 2 584 47 51 MLY N N 124.234 0.3 1 585 48 52 PHE H H 7.968 0.03 1 586 48 52 PHE HA H 4.704 0.03 1 587 48 52 PHE HB2 H 2.88 0.03 2 588 48 52 PHE HB3 H 2.781 0.03 2 589 48 52 PHE HD1 H 6.918 0.03 1 590 48 52 PHE HD2 H 6.918 0.03 1 591 48 52 PHE HE1 H 6.982 0.03 1 592 48 52 PHE HE2 H 6.982 0.03 1 593 48 52 PHE HZ H 6.848 0.03 1 594 48 52 PHE CA C 55.787 0.3 1 595 48 52 PHE CB C 41.505 0.3 1 596 48 52 PHE CD1 C 132.955 0.3 1 597 48 52 PHE CD2 C 132.955 0.3 1 598 48 52 PHE CE1 C 129.938 0.3 1 599 48 52 PHE CE2 C 129.938 0.3 1 600 48 52 PHE CZ C 127.797 0.3 1 601 48 52 PHE N N 115.409 0.3 1 602 49 53 MET H H 9.261 0.03 1 603 49 53 MET HA H 4.681 0.03 1 604 49 53 MET HB2 H 1.807 0.03 2 605 49 53 MET HB3 H 1.854 0.03 2 606 49 53 MET HG2 H 2.073 0.03 1 607 49 53 MET HG3 H 2.073 0.03 1 608 49 53 MET HE H 2.072 0.03 1 609 49 53 MET C C 176.492 0.3 1 610 49 53 MET CA C 54.487 0.3 1 611 49 53 MET CB C 33.755 0.3 1 612 49 53 MET CG C 31.452 0.3 1 613 49 53 MET CE C 16.949 0.3 1 614 49 53 MET N N 123.105 0.3 1 615 50 54 LEU H H 8.633 0.03 1 616 50 54 LEU HA H 4.21 0.03 1 617 50 54 LEU HB2 H 1.946 0.03 2 618 50 54 LEU HB3 H 1.366 0.03 2 619 50 54 LEU HG H 1.599 0.03 1 620 50 54 LEU HD1 H 1.035 0.03 2 621 50 54 LEU HD2 H 0.717 0.03 2 622 50 54 LEU C C 177.825 0.3 1 623 50 54 LEU CA C 57.249 0.3 1 624 50 54 LEU CB C 41.752 0.3 1 625 50 54 LEU CG C 27.357 0.3 1 626 50 54 LEU CD1 C 24.962 0.3 2 627 50 54 LEU CD2 C 25.276 0.3 2 628 50 54 LEU N N 131.689 0.3 1 629 51 55 GLY H H 10.027 0.03 1 630 51 55 GLY HA2 H 4.327 0.03 2 631 51 55 GLY HA3 H 3.832 0.03 2 632 51 55 GLY C C 174.433 0.3 1 633 51 55 GLY CA C 45.442 0.3 1 634 51 55 GLY N N 118.586 0.3 1 635 52 56 MLY C C 175.32 0.3 1 636 52 56 MLY CA C 54.812 0.3 1 637 52 56 MLY CB C 33.529 0.3 1 638 52 56 MLY CD C 25.982 0.3 1 639 52 56 MLY CE C 60.168 0.3 1 640 52 56 MLY CG C 25.346 0.3 1 641 52 56 MLY H H 7.575 0.03 1 642 52 56 MLY HA H 4.443 0.03 1 643 52 56 MLY HB2 H 1.716 0.03 2 644 52 56 MLY HB3 H 2.112 0.03 2 645 52 56 MLY HD2 H 1.783 0.03 2 646 52 56 MLY HD3 H 1.707 0.03 2 647 52 56 MLY HE2 H 3.08 0.03 1 648 52 56 MLY HE3 H 3.08 0.03 1 649 52 56 MLY HG2 H 1.333 0.03 2 650 52 56 MLY HG3 H 1.543 0.03 2 651 52 56 MLY HH1 H 2.85 0 2 652 52 56 MLY HH2 H 2.85 0 2 653 52 56 MLY N N 119.376 0.3 1 654 53 57 GLN H H 9.055 0.03 1 655 53 57 GLN HA H 3.953 0.03 1 656 53 57 GLN HB2 H 2.214 0.03 1 657 53 57 GLN HB3 H 2.214 0.03 1 658 53 57 GLN HG2 H 2.165 0.03 2 659 53 57 GLN HG3 H 2.262 0.03 2 660 53 57 GLN HE21 H 7.519 0.03 2 661 53 57 GLN HE22 H 6.631 0.03 2 662 53 57 GLN C C 176.013 0.3 1 663 53 57 GLN CA C 57.182 0.3 1 664 53 57 GLN CB C 26.158 0.3 1 665 53 57 GLN CG C 34.75 0.3 1 666 53 57 GLN N N 116.921 0.3 1 667 53 57 GLN NE2 N 111.926 0.3 1 668 54 58 GLU H H 9.389 0.03 1 669 54 58 GLU HA H 4.22 0.03 1 670 54 58 GLU HB2 H 2.136 0.03 2 671 54 58 GLU HB3 H 2.062 0.03 2 672 54 58 GLU HG2 H 2.266 0.03 1 673 54 58 GLU HG3 H 2.266 0.03 1 674 54 58 GLU C C 176.221 0.3 1 675 54 58 GLU CA C 57.447 0.3 1 676 54 58 GLU CB C 31.2 0.3 1 677 54 58 GLU CG C 37.36 0.3 1 678 54 58 GLU N N 117.417 0.3 1 679 55 59 VAL H H 6.82 0.03 1 680 55 59 VAL HA H 4.314 0.03 1 681 55 59 VAL HB H 1.451 0.03 1 682 55 59 VAL HG1 H 0.058 0.03 2 683 55 59 VAL HG2 H 0.063 0.03 2 684 55 59 VAL C C 175.226 0.3 1 685 55 59 VAL CA C 57.461 0.3 1 686 55 59 VAL CB C 35.557 0.3 1 687 55 59 VAL CG1 C 21.569 0.3 2 688 55 59 VAL CG2 C 17.77 0.3 2 689 55 59 VAL N N 108.426 0.3 1 690 56 60 ILE H H 7.404 0.03 1 691 56 60 ILE HA H 3.853 0.03 1 692 56 60 ILE HB H 2.158 0.03 1 693 56 60 ILE HG12 H 1.18 0.03 2 694 56 60 ILE HG13 H 0.864 0.03 2 695 56 60 ILE HG2 H 0.244 0.03 1 696 56 60 ILE HD1 H 0.75 0.03 1 697 56 60 ILE C C 177.344 0.3 1 698 56 60 ILE CA C 61.975 0.3 1 699 56 60 ILE CB C 38.342 0.3 1 700 56 60 ILE CG1 C 25.233 0.3 1 701 56 60 ILE CG2 C 17.521 0.3 1 702 56 60 ILE CD1 C 14.419 0.3 1 703 56 60 ILE N N 111.618 0.3 1 704 57 61 ARG H H 8.631 0.03 1 705 57 61 ARG HA H 4.063 0.03 1 706 57 61 ARG HB2 H 1.808 0.03 2 707 57 61 ARG HB3 H 1.51 0.03 2 708 57 61 ARG HG2 H 1.287 0.03 2 709 57 61 ARG HG3 H 1.648 0.03 2 710 57 61 ARG HD2 H 2.436 0.03 2 711 57 61 ARG HD3 H 2.907 0.03 2 712 57 61 ARG C C 179.428 0.3 1 713 57 61 ARG CA C 59.838 0.3 1 714 57 61 ARG CB C 30.63 0.3 1 715 57 61 ARG CG C 26.933 0.3 1 716 57 61 ARG CD C 43.512 0.3 1 717 57 61 ARG N N 124.436 0.3 1 718 58 62 GLY H H 9.688 0.03 1 719 58 62 GLY HA2 H 3.904 0.03 2 720 58 62 GLY HA3 H 3.784 0.03 2 721 58 62 GLY C C 175.21 0.3 1 722 58 62 GLY CA C 47.621 0.3 1 723 58 62 GLY N N 107.151 0.3 1 724 59 63 TRP H H 7.534 0.03 1 725 59 63 TRP HA H 4.227 0.03 1 726 59 63 TRP HB2 H 2.746 0.03 1 727 59 63 TRP HB3 H 2.746 0.03 1 728 59 63 TRP HD1 H 6.406 0.03 1 729 59 63 TRP HE1 H 5.908 0.03 1 730 59 63 TRP HE3 H 6.63 0.03 1 731 59 63 TRP HZ2 H 6.207 0.03 1 732 59 63 TRP HZ3 H 6.636 0.03 1 733 59 63 TRP HH2 H 5.659 0.03 1 734 59 63 TRP C C 177.529 0.3 1 735 59 63 TRP CA C 59.681 0.3 1 736 59 63 TRP CB C 29.092 0.3 1 737 59 63 TRP CD1 C 121.201 0.3 1 738 59 63 TRP CE3 C 120.214 0.3 1 739 59 63 TRP CZ2 C 111.909 0.3 1 740 59 63 TRP CZ3 C 121.347 0.3 1 741 59 63 TRP CH2 C 124.241 0.3 1 742 59 63 TRP N N 119.956 0.3 1 743 59 63 TRP NE1 N 117.754 0.3 1 744 60 64 GLU H H 7.275 0.03 1 745 60 64 GLU HA H 3.89 0.03 1 746 60 64 GLU HB2 H 2.194 0.03 2 747 60 64 GLU HB3 H 2.065 0.03 2 748 60 64 GLU HG2 H 2.052 0.03 2 749 60 64 GLU HG3 H 2.35 0.03 2 750 60 64 GLU C C 178.377 0.3 1 751 60 64 GLU CA C 61.081 0.3 1 752 60 64 GLU CB C 29.417 0.3 1 753 60 64 GLU CG C 37.533 0.3 1 754 60 64 GLU N N 118.374 0.3 1 755 61 65 GLU H H 8.39 0.03 1 756 61 65 GLU HA H 4.149 0.03 1 757 61 65 GLU HB2 H 2.129 0.03 2 758 61 65 GLU HB3 H 1.889 0.03 2 759 61 65 GLU HG2 H 2.266 0.03 2 760 61 65 GLU HG3 H 2.413 0.03 2 761 61 65 GLU C C 179.32 0.3 1 762 61 65 GLU CA C 58.633 0.3 1 763 61 65 GLU CB C 29.872 0.3 1 764 61 65 GLU CG C 36.732 0.3 1 765 61 65 GLU N N 113.896 0.3 1 766 62 66 GLY H H 7.932 0.03 1 767 62 66 GLY HA2 H 3.7 0.03 2 768 62 66 GLY HA3 H 3.593 0.03 2 769 62 66 GLY C C 174.585 0.3 1 770 62 66 GLY CA C 47.194 0.3 1 771 62 66 GLY N N 106.899 0.3 1 772 63 67 VAL H H 8.688 0.03 1 773 63 67 VAL HA H 3.927 0.03 1 774 63 67 VAL HB H 2.267 0.03 1 775 63 67 VAL HG1 H 1.079 0.03 2 776 63 67 VAL HG2 H 1.018 0.03 2 777 63 67 VAL C C 177.334 0.3 1 778 63 67 VAL CA C 65.419 0.3 1 779 63 67 VAL CB C 31.126 0.3 1 780 63 67 VAL CG1 C 22.686 0.3 2 781 63 67 VAL CG2 C 23.856 0.3 2 782 63 67 VAL N N 120.73 0.3 1 783 64 68 ALA H H 7.16 0.03 1 784 64 68 ALA HA H 4.014 0.03 1 785 64 68 ALA HB H 1.562 0.03 1 786 64 68 ALA C C 177.759 0.3 1 787 64 68 ALA CA C 54.526 0.3 1 788 64 68 ALA CB C 18.715 0.3 1 789 64 68 ALA N N 117.132 0.3 1 790 65 69 GLN H H 7.143 0.03 1 791 65 69 GLN HA H 4.359 0.03 1 792 65 69 GLN HB2 H 2.385 0.03 2 793 65 69 GLN HB3 H 2.121 0.03 2 794 65 69 GLN HG2 H 2.375 0.03 2 795 65 69 GLN HG3 H 2.534 0.03 2 796 65 69 GLN HE21 H 7.171 0.03 2 797 65 69 GLN HE22 H 7.059 0.03 2 798 65 69 GLN C C 175.568 0.3 1 799 65 69 GLN CA C 55.459 0.3 1 800 65 69 GLN CB C 30.028 0.3 1 801 65 69 GLN CG C 34.384 0.3 1 802 65 69 GLN N N 112.231 0.3 1 803 65 69 GLN NE2 N 111.207 0.3 1 804 66 70 MET H H 7.965 0.03 1 805 66 70 MET HA H 4.788 0.03 1 806 66 70 MET HB2 H 2.145 0.03 2 807 66 70 MET HB3 H 1.999 0.03 2 808 66 70 MET HG2 H 1.934 0.03 2 809 66 70 MET HG3 H 2.738 0.03 2 810 66 70 MET HE H 1.872 0.03 1 811 66 70 MET C C 172.467 0.3 1 812 66 70 MET CA C 55.118 0.3 1 813 66 70 MET CB C 35.667 0.3 1 814 66 70 MET CG C 31.343 0.3 1 815 66 70 MET CE C 17.565 0.3 1 816 66 70 MET N N 122.412 0.3 1 817 67 71 SER H H 8.182 0.03 1 818 67 71 SER HA H 4.833 0.03 1 819 67 71 SER HB2 H 3.735 0.03 2 820 67 71 SER HB3 H 2.368 0.03 2 821 67 71 SER C C 176.275 0.3 1 822 67 71 SER CA C 54.465 0.3 1 823 67 71 SER CB C 65.982 0.3 1 824 67 71 SER N N 107.611 0.3 1 825 68 72 VAL H H 7.65 0.03 1 826 68 72 VAL HA H 3.105 0.03 1 827 68 72 VAL HB H 1.798 0.03 1 828 68 72 VAL HG1 H 0.866 0.03 2 829 68 72 VAL HG2 H 0.83 0.03 2 830 68 72 VAL C C 176.39 0.3 1 831 68 72 VAL CA C 67.074 0.3 1 832 68 72 VAL CB C 31.503 0.3 1 833 68 72 VAL CG1 C 23.132 0.3 2 834 68 72 VAL CG2 C 21.535 0.3 2 835 68 72 VAL N N 119.266 0.3 1 836 69 73 GLY H H 8.855 0.03 1 837 69 73 GLY HA2 H 4.417 0.03 2 838 69 73 GLY HA3 H 3.819 0.03 2 839 69 73 GLY C C 173.934 0.3 1 840 69 73 GLY CA C 44.407 0.3 1 841 69 73 GLY N N 116.9 0.3 1 842 70 74 GLN H H 8.607 0.03 1 843 70 74 GLN HA H 4.035 0.03 1 844 70 74 GLN HB2 H 2.174 0.03 1 845 70 74 GLN HB3 H 2.174 0.03 1 846 70 74 GLN HG2 H 2.179 0.03 2 847 70 74 GLN HG3 H 2.966 0.03 2 848 70 74 GLN HE21 H 7.587 0.03 2 849 70 74 GLN HE22 H 6.49 0.03 2 850 70 74 GLN C C 173.663 0.3 1 851 70 74 GLN CA C 55.788 0.3 1 852 70 74 GLN CB C 30.551 0.3 1 853 70 74 GLN CG C 33.52 0.3 1 854 70 74 GLN N N 123.21 0.3 1 855 70 74 GLN NE2 N 108.578 0.3 1 856 71 75 ARG H H 8.802 0.03 1 857 71 75 ARG HA H 5.66 0.03 1 858 71 75 ARG HB2 H 1.855 0.03 2 859 71 75 ARG HB3 H 1.562 0.03 2 860 71 75 ARG HG2 H 1.402 0.03 2 861 71 75 ARG HG3 H 1.558 0.03 2 862 71 75 ARG HD2 H 2.905 0.03 2 863 71 75 ARG HD3 H 2.98 0.03 2 864 71 75 ARG HE H 8.962 0.03 1 865 71 75 ARG C C 175.582 0.3 1 866 71 75 ARG CA C 53.936 0.3 1 867 71 75 ARG CB C 33.739 0.3 1 868 71 75 ARG CG C 27.222 0.3 1 869 71 75 ARG CD C 44.369 0.3 1 870 71 75 ARG N N 124.586 0.3 1 871 71 75 ARG NE N 113.932 0.3 1 872 72 76 ALA H H 9.93 0.03 1 873 72 76 ALA HA H 5.113 0.03 1 874 72 76 ALA HB H 1.285 0.03 1 875 72 76 ALA C C 173.133 0.3 1 876 72 76 ALA CA C 51.12 0.3 1 877 72 76 ALA CB C 23.583 0.3 1 878 72 76 ALA N N 130.97 0.3 1 879 73 77 MLY C C 175.915 0.3 1 880 73 77 MLY CA C 54.624 0.3 1 881 73 77 MLY CB C 34.467 0.3 1 882 73 77 MLY CD C 26.879 0.3 1 883 73 77 MLY CE C 59.739 0.3 1 884 73 77 MLY CG C 25.182 0.3 1 885 73 77 MLY H H 9.224 0.03 1 886 73 77 MLY HA H 5.238 0.03 1 887 73 77 MLY HB2 H 1.779 0.03 2 888 73 77 MLY HB3 H 1.633 0.03 2 889 73 77 MLY HD2 H 1.662 0.03 2 890 73 77 MLY HD3 H 1.622 0.03 2 891 73 77 MLY HE2 H 2.89 0.03 1 892 73 77 MLY HE3 H 2.89 0.03 1 893 73 77 MLY HG2 H 1.142 0.03 2 894 73 77 MLY HG3 H 1.282 0.03 2 895 73 77 MLY HH1 H 2.803 0 2 896 73 77 MLY HH2 H 2.803 0 2 897 73 77 MLY N N 120.725 0.3 1 898 74 78 LEU H H 9.981 0.03 1 899 74 78 LEU HA H 5.476 0.03 1 900 74 78 LEU HB2 H 1.799 0.03 2 901 74 78 LEU HB3 H 1.309 0.03 2 902 74 78 LEU HG H 1.644 0.03 1 903 74 78 LEU HD1 H 0.72 0.03 2 904 74 78 LEU HD2 H 0.695 0.03 2 905 74 78 LEU C C 176.156 0.3 1 906 74 78 LEU CA C 53.268 0.3 1 907 74 78 LEU CB C 43.748 0.3 1 908 74 78 LEU CG C 28.422 0.3 1 909 74 78 LEU CD1 C 25.569 0.3 2 910 74 78 LEU CD2 C 25.588 0.3 2 911 74 78 LEU N N 130.224 0.3 1 912 75 79 THR H H 8.884 0.03 1 913 75 79 THR HA H 5.052 0.03 1 914 75 79 THR HB H 3.978 0.03 1 915 75 79 THR HG2 H 1.065 0.03 1 916 75 79 THR C C 175.079 0.3 1 917 75 79 THR CA C 63.355 0.3 1 918 75 79 THR CB C 68.79 0.3 1 919 75 79 THR CG2 C 20.999 0.3 1 920 75 79 THR N N 121.856 0.3 1 921 76 80 ILE H H 9.864 0.03 1 922 76 80 ILE HA H 4.68 0.03 1 923 76 80 ILE HB H 1.824 0.03 1 924 76 80 ILE HG12 H 1.706 0.03 2 925 76 80 ILE HG13 H 0.85 0.03 2 926 76 80 ILE HG2 H 1.14 0.03 1 927 76 80 ILE HD1 H 0.791 0.03 1 928 76 80 ILE C C 173.943 0.3 1 929 76 80 ILE CA C 60.898 0.3 1 930 76 80 ILE CB C 41.236 0.3 1 931 76 80 ILE CG1 C 27.818 0.3 1 932 76 80 ILE CG2 C 20.585 0.3 1 933 76 80 ILE CD1 C 14.772 0.3 1 934 76 80 ILE N N 129.859 0.3 1 935 77 81 SER H H 8.612 0.03 1 936 77 81 SER HA H 4.732 0.03 1 937 77 81 SER HB2 H 4.032 0.03 2 938 77 81 SER HB3 H 4.198 0.03 2 939 77 81 SER C C 173.647 0.3 1 940 77 81 SER CA C 57.726 0.3 1 941 77 81 SER CB C 62.763 0.3 1 942 77 81 SER N N 123.243 0.3 1 943 78 82 PRO HA H 4.488 0.03 1 944 78 82 PRO HB2 H 2.109 0.03 2 945 78 82 PRO HB3 H 2.07 0.03 2 946 78 82 PRO HG2 H 1.761 0.03 2 947 78 82 PRO HG3 H 2.025 0.03 2 948 78 82 PRO HD2 H 3.806 0.03 2 949 78 82 PRO HD3 H 3.846 0.03 2 950 78 82 PRO C C 180.133 0.3 1 951 78 82 PRO CA C 65.828 0.3 1 952 78 82 PRO CB C 30.995 0.3 1 953 78 82 PRO CG C 27.748 0.3 1 954 78 82 PRO CD C 49.986 0.3 1 955 79 83 ASP H H 8.799 0.03 1 956 79 83 ASP HA H 4.39 0.03 1 957 79 83 ASP HB2 H 2.66 0.03 2 958 79 83 ASP HB3 H 2.579 0.03 2 959 79 83 ASP C C 176.81 0.3 1 960 79 83 ASP CA C 56.159 0.3 1 961 79 83 ASP CB C 39.361 0.3 1 962 79 83 ASP N N 115.934 0.3 1 963 80 84 TYR H H 8.116 0.03 1 964 80 84 TYR HA H 4.377 0.03 1 965 80 84 TYR HB2 H 2.941 0.03 2 966 80 84 TYR HB3 H 2.781 0.03 2 967 80 84 TYR HD1 H 6.704 0.03 1 968 80 84 TYR HD2 H 6.704 0.03 1 969 80 84 TYR HE1 H 6.8 0.03 1 970 80 84 TYR HE2 H 6.8 0.03 1 971 80 84 TYR C C 173.332 0.3 1 972 80 84 TYR CA C 57.597 0.3 1 973 80 84 TYR CB C 38.903 0.3 1 974 80 84 TYR CD1 C 131.302 0.3 1 975 80 84 TYR CD2 C 131.302 0.3 1 976 80 84 TYR CE1 C 118.564 0.3 1 977 80 84 TYR CE2 C 118.564 0.3 1 978 80 84 TYR N N 120.969 0.3 1 979 81 85 ALA H H 7.801 0.03 1 980 81 85 ALA HA H 4.421 0.03 1 981 81 85 ALA HB H 1.443 0.03 1 982 81 85 ALA C C 175.888 0.3 1 983 81 85 ALA CA C 51.701 0.3 1 984 81 85 ALA CB C 19.334 0.3 1 985 81 85 ALA N N 125.669 0.3 1 986 82 86 TYR H H 9.321 0.03 1 987 82 86 TYR HA H 4.566 0.03 1 988 82 86 TYR HB2 H 3.15 0.03 2 989 82 86 TYR HB3 H 2.69 0.03 2 990 82 86 TYR HD1 H 7.072 0.03 1 991 82 86 TYR HD2 H 7.072 0.03 1 992 82 86 TYR HE1 H 6.534 0.03 1 993 82 86 TYR HE2 H 6.534 0.03 1 994 82 86 TYR C C 176.653 0.3 1 995 82 86 TYR CA C 58.865 0.3 1 996 82 86 TYR CB C 37.995 0.3 1 997 82 86 TYR CD1 C 132.93 0.3 1 998 82 86 TYR CD2 C 132.93 0.3 1 999 82 86 TYR CE1 C 118.015 0.3 1 1000 82 86 TYR CE2 C 118.015 0.3 1 1001 82 86 TYR N N 122.08 0.3 1 1002 83 87 GLY H H 8.535 0.03 1 1003 83 87 GLY HA2 H 3.898 0.03 2 1004 83 87 GLY HA3 H 3.7 0.03 2 1005 83 87 GLY C C 175.214 0.3 1 1006 83 87 GLY CA C 46.827 0.3 1 1007 83 87 GLY N N 108.394 0.3 1 1008 84 88 ALA HA H 3.273 0.03 1 1009 84 88 ALA HB H 1.418 0.03 1 1010 84 88 ALA C C 177.536 0.3 1 1011 84 88 ALA CA C 53.514 0.3 1 1012 84 88 ALA CB C 19.318 0.3 1 1013 85 89 THR H H 7.927 0.03 1 1014 85 89 THR HA H 4.038 0.03 1 1015 85 89 THR HB H 4.241 0.03 1 1016 85 89 THR HG2 H 1.225 0.03 1 1017 85 89 THR C C 177.149 0.3 1 1018 85 89 THR CA C 64.04 0.3 1 1019 85 89 THR CB C 69.466 0.3 1 1020 85 89 THR CG2 C 21.845 0.3 1 1021 85 89 THR N N 109.341 0.3 1 1022 86 90 GLY H H 7.341 0.03 1 1023 86 90 GLY HA2 H 3.7 0.03 2 1024 86 90 GLY HA3 H 3.476 0.03 2 1025 86 90 GLY C C 171.567 0.3 1 1026 86 90 GLY CA C 45.151 0.3 1 1027 86 90 GLY N N 106.961 0.3 1 1028 87 91 HIS H H 8.799 0.03 1 1029 87 91 HIS HA H 4.967 0.03 1 1030 87 91 HIS HB2 H 2.516 0.03 2 1031 87 91 HIS HB3 H 1.796 0.03 2 1032 87 91 HIS HD2 H 6.53 0.03 1 1033 87 91 HIS C C 172.75 0.3 1 1034 87 91 HIS CA C 53.029 0.3 1 1035 87 91 HIS CB C 32.349 0.3 1 1036 87 91 HIS CD2 C 118.523 0.3 1 1037 87 91 HIS N N 121.87 0.3 1 1038 88 92 PRO HA H 4.132 0.03 1 1039 88 92 PRO HB2 H 1.83 0.03 2 1040 88 92 PRO HB3 H 2.171 0.03 2 1041 88 92 PRO HG2 H 1.969 0.03 2 1042 88 92 PRO HG3 H 1.857 0.03 2 1043 88 92 PRO HD2 H 3.513 0.03 2 1044 88 92 PRO HD3 H 3.255 0.03 2 1045 88 92 PRO C C 176.585 0.3 1 1046 88 92 PRO CA C 65.123 0.3 1 1047 88 92 PRO CB C 31.851 0.3 1 1048 88 92 PRO CG C 26.745 0.3 1 1049 88 92 PRO CD C 51.079 0.3 1 1050 89 93 GLY H H 8.571 0.03 1 1051 89 93 GLY HA2 H 4.227 0.03 2 1052 89 93 GLY HA3 H 3.599 0.03 2 1053 89 93 GLY C C 174.03 0.3 1 1054 89 93 GLY CA C 45.251 0.3 1 1055 89 93 GLY N N 113.445 0.3 1 1056 90 94 ILE H H 8.103 0.03 1 1057 90 94 ILE HA H 4.252 0.03 1 1058 90 94 ILE HB H 1.399 0.03 1 1059 90 94 ILE HG12 H 1.289 0.03 2 1060 90 94 ILE HG13 H 0.947 0.03 2 1061 90 94 ILE HG2 H 0.838 0.03 1 1062 90 94 ILE HD1 H 0.651 0.03 1 1063 90 94 ILE C C 174.403 0.3 1 1064 90 94 ILE CA C 62.855 0.3 1 1065 90 94 ILE CB C 41.565 0.3 1 1066 90 94 ILE CG1 C 27.115 0.3 1 1067 90 94 ILE CG2 C 17.627 0.3 1 1068 90 94 ILE CD1 C 12.56 0.3 1 1069 90 94 ILE N N 118.128 0.3 1 1070 91 95 ILE H H 8.241 0.03 1 1071 91 95 ILE HA H 4.506 0.03 1 1072 91 95 ILE HB H 1.288 0.03 1 1073 91 95 ILE HG12 H 0.726 0.03 2 1074 91 95 ILE HG13 H 0.349 0.03 2 1075 91 95 ILE HG2 H 0.869 0.03 1 1076 91 95 ILE HD1 H -0.187 0.03 1 1077 91 95 ILE C C 174.345 0.3 1 1078 91 95 ILE CA C 56.335 0.3 1 1079 91 95 ILE CB C 40.719 0.3 1 1080 91 95 ILE CG1 C 26.214 0.3 1 1081 91 95 ILE CG2 C 17.719 0.3 1 1082 91 95 ILE CD1 C 11.665 0.3 1 1083 91 95 ILE N N 119.444 0.3 1 1084 92 96 PRO HA H 4.717 0.03 1 1085 92 96 PRO HB2 H 2.368 0.03 2 1086 92 96 PRO HB3 H 1.923 0.03 2 1087 92 96 PRO HG2 H 1.943 0.03 1 1088 92 96 PRO HG3 H 1.943 0.03 1 1089 92 96 PRO HD2 H 3.751 0.03 2 1090 92 96 PRO HD3 H 3.365 0.03 2 1091 92 96 PRO CB C 31.011 0.3 1 1092 92 96 PRO CG C 26.675 0.3 1 1093 92 96 PRO CD C 51.734 0.3 1 1094 93 97 PRO HA H 3.617 0.03 1 1095 93 97 PRO HB2 H 2.21 0.03 2 1096 93 97 PRO HB3 H 1.553 0.03 2 1097 93 97 PRO HG2 H 2.019 0.03 2 1098 93 97 PRO HG3 H 1.706 0.03 2 1099 93 97 PRO HD2 H 3.455 0.03 2 1100 93 97 PRO HD3 H 3.76 0.03 2 1101 93 97 PRO C C 175.714 0.3 1 1102 93 97 PRO CA C 63.618 0.3 1 1103 93 97 PRO CB C 33.171 0.3 1 1104 93 97 PRO CG C 28.045 0.3 1 1105 93 97 PRO CD C 50.829 0.3 1 1106 94 98 HIS H H 7.934 0.03 1 1107 94 98 HIS HA H 3.804 0.03 1 1108 94 98 HIS HB2 H 3.21 0.03 2 1109 94 98 HIS HB3 H 3.167 0.03 2 1110 94 98 HIS HD2 H 6.917 0.03 1 1111 94 98 HIS HE1 H 7.811 0.03 1 1112 94 98 HIS C C 173.821 0.3 1 1113 94 98 HIS CA C 57.145 0.3 1 1114 94 98 HIS CB C 27.977 0.3 1 1115 94 98 HIS CD2 C 119.944 0.3 1 1116 94 98 HIS CE1 C 138.496 0.3 1 1117 94 98 HIS N N 115.851 0.3 1 1118 95 99 ALA H H 7.706 0.03 1 1119 95 99 ALA HA H 4.459 0.03 1 1120 95 99 ALA HB H 1.259 0.03 1 1121 95 99 ALA C C 177.246 0.3 1 1122 95 99 ALA CA C 52.728 0.3 1 1123 95 99 ALA CB C 20.567 0.3 1 1124 95 99 ALA N N 122.072 0.3 1 1125 96 100 THR H H 8.448 0.03 1 1126 96 100 THR HA H 4.65 0.03 1 1127 96 100 THR HB H 3.948 0.03 1 1128 96 100 THR HG2 H 1.035 0.03 1 1129 96 100 THR C C 173.818 0.3 1 1130 96 100 THR CA C 63.778 0.3 1 1131 96 100 THR CB C 69.588 0.3 1 1132 96 100 THR CG2 C 21.08 0.3 1 1133 96 100 THR N N 122.875 0.3 1 1134 97 101 LEU H H 8.725 0.03 1 1135 97 101 LEU HA H 5.11 0.03 1 1136 97 101 LEU HB2 H 1.774 0.03 2 1137 97 101 LEU HB3 H 1.53 0.03 2 1138 97 101 LEU HG H 1.838 0.03 1 1139 97 101 LEU HD1 H 0.824 0.03 2 1140 97 101 LEU HD2 H 1.216 0.03 2 1141 97 101 LEU C C 175.041 0.3 1 1142 97 101 LEU CA C 52.832 0.3 1 1143 97 101 LEU CB C 46.391 0.3 1 1144 97 101 LEU CG C 27.14 0.3 1 1145 97 101 LEU CD1 C 23.63 0.3 2 1146 97 101 LEU CD2 C 27.445 0.3 2 1147 97 101 LEU N N 124.809 0.3 1 1148 98 102 VAL H H 8.692 0.03 1 1149 98 102 VAL HA H 5.215 0.03 1 1150 98 102 VAL HB H 1.746 0.03 1 1151 98 102 VAL HG1 H 0.892 0.03 2 1152 98 102 VAL HG2 H 0.803 0.03 2 1153 98 102 VAL C C 175.15 0.3 1 1154 98 102 VAL CA C 60.662 0.3 1 1155 98 102 VAL CB C 34.355 0.3 1 1156 98 102 VAL CG1 C 20.921 0.3 2 1157 98 102 VAL CG2 C 21.617 0.3 2 1158 98 102 VAL N N 121.081 0.3 1 1159 99 103 PHE H H 9.724 0.03 1 1160 99 103 PHE HA H 5.754 0.03 1 1161 99 103 PHE HB2 H 2.643 0.03 2 1162 99 103 PHE HB3 H 2.771 0.03 2 1163 99 103 PHE HD1 H 7 0.03 1 1164 99 103 PHE HD2 H 7 0.03 1 1165 99 103 PHE HE1 H 7.154 0.03 1 1166 99 103 PHE HE2 H 7.154 0.03 1 1167 99 103 PHE HZ H 7.578 0.03 1 1168 99 103 PHE C C 174.328 0.3 1 1169 99 103 PHE CA C 55.196 0.3 1 1170 99 103 PHE CB C 43.396 0.3 1 1171 99 103 PHE CD1 C 131.359 0.3 1 1172 99 103 PHE CD2 C 131.359 0.3 1 1173 99 103 PHE CE1 C 132.038 0.3 1 1174 99 103 PHE CE2 C 132.038 0.3 1 1175 99 103 PHE CZ C 130.597 0.3 1 1176 99 103 PHE N N 123.638 0.3 1 1177 100 104 ASP H H 8.775 0.03 1 1178 100 104 ASP HA H 5.164 0.03 1 1179 100 104 ASP HB2 H 2.8 0.03 2 1180 100 104 ASP HB3 H 2.452 0.03 2 1181 100 104 ASP C C 176.946 0.3 1 1182 100 104 ASP CA C 52.778 0.3 1 1183 100 104 ASP CB C 42.32 0.3 1 1184 100 104 ASP N N 124.358 0.3 1 1185 101 105 VAL H H 9.513 0.03 1 1186 101 105 VAL HA H 5.057 0.03 1 1187 101 105 VAL HB H 1.778 0.03 1 1188 101 105 VAL HG1 H 0.702 0.03 2 1189 101 105 VAL HG2 H 0.743 0.03 2 1190 101 105 VAL C C 172.62 0.3 1 1191 101 105 VAL CA C 61.041 0.3 1 1192 101 105 VAL CB C 35.481 0.3 1 1193 101 105 VAL CG1 C 22.641 0.3 2 1194 101 105 VAL CG2 C 21.096 0.3 2 1195 101 105 VAL N N 126.428 0.3 1 1196 102 106 GLU H H 9.285 0.03 1 1197 102 106 GLU HA H 5.392 0.03 1 1198 102 106 GLU HB2 H 2.037 0.03 2 1199 102 106 GLU HB3 H 1.589 0.03 2 1200 102 106 GLU HG2 H 1.852 0.03 2 1201 102 106 GLU HG3 H 1.969 0.03 2 1202 102 106 GLU C C 175.174 0.3 1 1203 102 106 GLU CA C 53.979 0.3 1 1204 102 106 GLU CB C 33.852 0.3 1 1205 102 106 GLU CG C 35.852 0.3 1 1206 102 106 GLU N N 128.393 0.3 1 1207 103 107 LEU H H 8.613 0.03 1 1208 103 107 LEU HA H 4.671 0.03 1 1209 103 107 LEU HB2 H 2.257 0.03 2 1210 103 107 LEU HB3 H 1.043 0.03 2 1211 103 107 LEU HG H 1.318 0.03 1 1212 103 107 LEU HD1 H 0.635 0.03 2 1213 103 107 LEU HD2 H 0.773 0.03 2 1214 103 107 LEU C C 174.266 0.3 1 1215 103 107 LEU CA C 54.356 0.3 1 1216 103 107 LEU CB C 41.465 0.3 1 1217 103 107 LEU CG C 28.413 0.3 1 1218 103 107 LEU CD1 C 25.763 0.3 2 1219 103 107 LEU CD2 C 23.168 0.3 2 1220 103 107 LEU N N 128.29 0.3 1 1221 104 108 LEU H H 9.019 0.03 1 1222 104 108 LEU HA H 4.194 0.03 1 1223 104 108 LEU HB2 H 1.419 0.03 2 1224 104 108 LEU HB3 H 1.466 0.03 2 1225 104 108 LEU HG H 1.703 0.03 1 1226 104 108 LEU HD1 H 0.806 0.03 2 1227 104 108 LEU HD2 H 0.673 0.03 2 1228 104 108 LEU C C 177.876 0.3 1 1229 104 108 LEU CA C 57.212 0.3 1 1230 104 108 LEU CB C 42.958 0.3 1 1231 104 108 LEU CG C 27.17 0.3 1 1232 104 108 LEU CD1 C 22.479 0.3 2 1233 104 108 LEU CD2 C 26.191 0.3 2 1234 104 108 LEU N N 128.594 0.3 1 1235 105 109 MLY C C 172.233 0.3 1 1236 105 109 MLY CA C 55.4 0.3 1 1237 105 109 MLY CB C 35.49 0.3 1 1238 105 109 MLY CD C 26.656 0.3 1 1239 105 109 MLY CE C 59.861 0.3 1 1240 105 109 MLY CG C 24.037 0.3 1 1241 105 109 MLY H H 7.634 0.03 1 1242 105 109 MLY HA H 4.306 0.03 1 1243 105 109 MLY HB2 H 1.697 0.03 1 1244 105 109 MLY HB3 H 1.697 0.03 1 1245 105 109 MLY HD2 H 1.605 0.03 2 1246 105 109 MLY HD3 H 1.695 0.03 2 1247 105 109 MLY HE2 H 3.024 0.03 1 1248 105 109 MLY HE3 H 3.024 0.03 1 1249 105 109 MLY HG2 H 1.188 0.03 2 1250 105 109 MLY HG3 H 1.235 0.03 2 1251 105 109 MLY HH1 H 2.827 0 2 1252 105 109 MLY HH2 H 2.827 0 2 1253 105 109 MLY N N 112.442 0.3 1 1254 106 110 LEU H H 8.204 0.03 1 1255 106 110 LEU HA H 5.203 0.03 1 1256 106 110 LEU HB2 H 1.535 0.03 2 1257 106 110 LEU HB3 H 1.161 0.03 2 1258 106 110 LEU HG H 1.335 0.03 1 1259 106 110 LEU HD1 H 0.828 0.03 2 1260 106 110 LEU HD2 H 0.632 0.03 2 1261 106 110 LEU C C 175.953 0.3 1 1262 106 110 LEU CA C 53.193 0.3 1 1263 106 110 LEU CB C 44.145 0.3 1 1264 106 110 LEU CG C 26.737 0.3 1 1265 106 110 LEU CD1 C 25.598 0.3 2 1266 106 110 LEU CD2 C 26.051 0.3 2 1267 106 110 LEU N N 120.833 0.3 1 1268 107 111 GLU H H 8.981 0.03 1 1269 107 111 GLU HA H 4.28 0.03 1 1270 107 111 GLU HB2 H 1.654 0.03 2 1271 107 111 GLU HB3 H 1.964 0.03 2 1272 107 111 GLU HG2 H 1.869 0.03 2 1273 107 111 GLU HG3 H 1.987 0.03 2 1274 107 111 GLU C C 180.642 0.3 1 1275 107 111 GLU CA C 56.567 0.3 1 1276 107 111 GLU CB C 32.584 0.3 1 1277 107 111 GLU CG C 36.794 0.3 1 1278 107 111 GLU N N 126.991 0.3 1 stop_ save_