data_19173 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PTPN11 C-SH2 domain bound form ; _BMRB_accession_number 19173 _BMRB_flat_file_name bmr19173.str _Entry_type original _Submission_date 2013-04-17 _Accession_date 2013-04-17 _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 Rubio Lucia . . 2 Huculeci Radu . . 3 Buts Lieven . . 4 Vanwetswinkel Sophie . . 5 Lenaerts Tom . . 6 'van Nuland' Nico 'A. J.' . 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" 504 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19172 'PTPN11 C-SH2 free' stop_ _Original_release_date 2013-08-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N backbone and side-chain chemical shift assignments of the free and bound forms of the human PTPN11 second SH2 domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23838815 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rubio Lucia . . 2 Huculeci Radu . . 3 Buts Lieven . . 4 Vanwetswinkel Sophie . . 5 Lenaerts Tom . . 6 'van Nuland' Nico A.J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PTPN11 C-SH2 bound' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C-SH2 $PTPN11_C-SH2_bound 'EpoR peptide' $EpoR_peptide 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_PTPN11_C-SH2_bound _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PTPN11_C-SH2_bound _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GSHMTSERWFHGHLSGKEAE KLLTEKGKHGSFLVRESQSH PGDFVLSVRTGDDKGESNDG KSKVTHVMIRCQELKYDVGG GERFDSLTDLVEHYKKNPMV ETLGTVLQLKQPLNTTRI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 THR 6 6 SER 7 7 GLU 8 8 ARG 9 9 TRP 10 10 PHE 11 11 HIS 12 12 GLY 13 13 HIS 14 14 LEU 15 15 SER 16 16 GLY 17 17 LYS 18 18 GLU 19 19 ALA 20 20 GLU 21 21 LYS 22 22 LEU 23 23 LEU 24 24 THR 25 25 GLU 26 26 LYS 27 27 GLY 28 28 LYS 29 29 HIS 30 30 GLY 31 31 SER 32 32 PHE 33 33 LEU 34 34 VAL 35 35 ARG 36 36 GLU 37 37 SER 38 38 GLN 39 39 SER 40 40 HIS 41 41 PRO 42 42 GLY 43 43 ASP 44 44 PHE 45 45 VAL 46 46 LEU 47 47 SER 48 48 VAL 49 49 ARG 50 50 THR 51 51 GLY 52 52 ASP 53 53 ASP 54 54 LYS 55 55 GLY 56 56 GLU 57 57 SER 58 58 ASN 59 59 ASP 60 60 GLY 61 61 LYS 62 62 SER 63 63 LYS 64 64 VAL 65 65 THR 66 66 HIS 67 67 VAL 68 68 MET 69 69 ILE 70 70 ARG 71 71 CYS 72 72 GLN 73 73 GLU 74 74 LEU 75 75 LYS 76 76 TYR 77 77 ASP 78 78 VAL 79 79 GLY 80 80 GLY 81 81 GLY 82 82 GLU 83 83 ARG 84 84 PHE 85 85 ASP 86 86 SER 87 87 LEU 88 88 THR 89 89 ASP 90 90 LEU 91 91 VAL 92 92 GLU 93 93 HIS 94 94 TYR 95 95 LYS 96 96 LYS 97 97 ASN 98 98 PRO 99 99 MET 100 100 VAL 101 101 GLU 102 102 THR 103 103 LEU 104 104 GLY 105 105 THR 106 106 VAL 107 107 LEU 108 108 GLN 109 109 LEU 110 110 LYS 111 111 GLN 112 112 PRO 113 113 LEU 114 114 ASN 115 115 THR 116 116 THR 117 117 ARG 118 118 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19172 PTPN11_C-SH2_free 100.00 118 100.00 100.00 1.49e-79 PDB 4JEG "Crystal Structure Of Monobody Cs1/shp2 C-sh2 Domain Complex" 93.22 124 100.00 100.00 4.27e-73 DBJ BAE37500 "unnamed protein product [Mus musculus]" 77.12 463 100.00 100.00 5.35e-55 GB ACE60554 "protein tyrosine phosphatase-2 [Homo sapiens]" 88.98 105 100.00 100.00 2.73e-69 REF XP_004709716 "PREDICTED: tyrosine-protein phosphatase non-receptor type 11 [Echinops telfairi]" 96.61 512 97.37 99.12 4.13e-70 REF XP_009480670 "PREDICTED: tyrosine-protein phosphatase non-receptor type 11 [Pelecanus crispus]" 96.61 510 97.37 99.12 1.48e-70 REF XP_010826895 "PREDICTED: tyrosine-protein phosphatase non-receptor type 11 [Bison bison bison]" 96.61 512 99.12 99.12 6.71e-72 REF XP_012878594 "PREDICTED: tyrosine-protein phosphatase non-receptor type 11 isoform X3 [Dipodomys ordii]" 96.61 517 100.00 100.00 1.76e-72 REF XP_013359171 "PREDICTED: tyrosine-protein phosphatase non-receptor type 11 isoform X5 [Chinchilla lanigera]" 96.61 516 100.00 100.00 1.31e-72 stop_ save_ save_EpoR_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EpoR_peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ASFEpYTILDPS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 SER 3 3 PHE 4 4 GLU 5 5 PRO 6 6 TYR 7 7 THR 8 8 ILE 9 9 LEU 10 10 ASP 11 11 PRO 12 12 SER 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 $PTPN11_C-SH2_bound Human 9606 Eukaryota Metazoa Homo sapiens $EpoR_peptide 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 $PTPN11_C-SH2_bound 'recombinant technology' . Escherichia coli . pET15b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PTPN11_C-SH2_bound . mM 0.9 1.1 '[U-98% 13C; U-98% 15N]' $EpoR_peptide . mM 2.6 3.2 'natural abundance' H2O 93 % . . 'natural abundance' D2O 7 % . . '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_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D CCH-TOCSY' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' 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 C-SH2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 HIS HA H 4.66152 0.08 1 2 3 3 HIS HB2 H 3.07230 0.00256 1 3 3 3 HIS HB3 H 3.14212 0.00139 1 4 3 3 HIS C C 175.24850 0.08 1 5 3 3 HIS CA C 59.62307 0.08 1 6 3 3 HIS CB C 30.24682 0.03242 1 7 4 4 MET H H 8.37734 0.01198 1 8 4 4 MET HA H 4.30108 0.00439 1 9 4 4 MET HB2 H 1.75237 6.25548e-04 1 10 4 4 MET HB3 H 1.81509 1.97704e-05 1 11 4 4 MET HG2 H 2.27687 4.00738e-04 1 12 4 4 MET HG3 H 2.27687 4.00738e-04 1 13 4 4 MET HE H 1.39991 0.00205 1 14 4 4 MET C C 175.92509 0.08 1 15 4 4 MET CA C 55.95384 0.03523 1 16 4 4 MET CB C 32.46520 0.00425 1 17 4 4 MET CG C 31.64451 0.05881 1 18 4 4 MET CE C 16.67734 0.03226 1 19 4 4 MET N N 121.98880 0.02450 1 20 5 5 THR H H 7.81211 0.00203 1 21 5 5 THR HA H 4.18903 0.00306 1 22 5 5 THR HB H 3.91683 0.00278 1 23 5 5 THR HG2 H 0.82427 0.00124 1 24 5 5 THR C C 173.78580 0.08 1 25 5 5 THR CA C 61.84982 0.03741 1 26 5 5 THR CB C 68.93918 0.05207 1 27 5 5 THR CG2 C 20.87129 0.00685 1 28 5 5 THR N N 114.49990 0.07210 1 29 6 6 SER H H 8.20013 0.00554 1 30 6 6 SER HA H 4.36474 0.00175 1 31 6 6 SER HB2 H 3.73686 0.00403 1 32 6 6 SER HB3 H 3.79470 0.00281 1 33 6 6 SER C C 174.46660 0.08 1 34 6 6 SER CA C 58.11010 0.03646 1 35 6 6 SER CB C 63.73552 0.09440 1 36 6 6 SER N N 118.34091 0.02811 1 37 7 7 GLU H H 7.86012 0.00660 1 38 7 7 GLU HA H 3.96351 0.00352 1 39 7 7 GLU HB2 H 0.42546 0.00227 1 40 7 7 GLU HB3 H 0.49360 0.00300 1 41 7 7 GLU HG2 H 1.92633 0.01000 1 42 7 7 GLU HG3 H 1.92633 0.01000 1 43 7 7 GLU C C 178.13431 0.08 1 44 7 7 GLU CA C 55.99636 0.02633 1 45 7 7 GLU CB C 28.16456 0.05025 1 46 7 7 GLU CG C 35.56208 0.02044 1 47 7 7 GLU N N 122.28366 0.02364 1 48 8 8 ARG H H 8.82501 0.00477 1 49 8 8 ARG HA H 4.02612 0.00382 1 50 8 8 ARG HB2 H 1.54647 0.00395 1 51 8 8 ARG HB3 H 1.88370 0.00116 1 52 8 8 ARG HG2 H 1.54640 0.00305 1 53 8 8 ARG HG3 H 1.73456 0.00420 1 54 8 8 ARG HD2 H 3.11907 0.00348 1 55 8 8 ARG HD3 H 3.11907 0.00348 1 56 8 8 ARG C C 174.92243 0.08 1 57 8 8 ARG CA C 57.61614 0.06488 1 58 8 8 ARG CB C 29.60727 0.03243 1 59 8 8 ARG CG C 27.43201 0.06897 1 60 8 8 ARG CD C 42.99928 0.06628 1 61 8 8 ARG N N 120.48663 0.01487 1 62 9 9 TRP H H 6.32085 0.00690 1 63 9 9 TRP HA H 4.94898 0.00406 1 64 9 9 TRP HB2 H 3.00646 0.00284 1 65 9 9 TRP HB3 H 3.75184 0.00229 1 66 9 9 TRP HD1 H 7.43582 8.62074e-04 1 67 9 9 TRP HE1 H 10.82605 0.00128 1 68 9 9 TRP HE3 H 6.68703 0.08 1 69 9 9 TRP HZ2 H 7.53938 0.00310 1 70 9 9 TRP HZ3 H 7.41795 0.00317 1 71 9 9 TRP HH2 H 6.69199 0.00170 1 72 9 9 TRP C C 176.07751 0.08 1 73 9 9 TRP CA C 54.44769 0.03372 1 74 9 9 TRP CB C 29.39285 0.05191 1 75 9 9 TRP CD1 C 129.76792 0.09795 1 76 9 9 TRP CE3 C 120.91571 0.08 1 77 9 9 TRP CZ2 C 115.18238 0.07667 1 78 9 9 TRP CZ3 C 120.22301 0.02244 1 79 9 9 TRP CH2 C 124.31575 0.11097 1 80 9 9 TRP N N 109.88102 0.01929 1 81 9 9 TRP NE1 N 132.23882 0.01054 1 82 10 10 PHE H H 7.74597 0.00508 1 83 10 10 PHE HA H 5.47473 0.00311 1 84 10 10 PHE HB2 H 2.55026 0.00415 1 85 10 10 PHE HB3 H 3.05297 0.00530 1 86 10 10 PHE HD1 H 7.18451 0.00194 1 87 10 10 PHE HD2 H 7.18451 0.00194 1 88 10 10 PHE HE1 H 7.39586 0.08 1 89 10 10 PHE HE2 H 7.39586 0.08 1 90 10 10 PHE HZ H 7.77729 0.08 1 91 10 10 PHE C C 175.08787 0.08 1 92 10 10 PHE CA C 57.54510 0.04366 1 93 10 10 PHE CB C 38.97625 0.04645 1 94 10 10 PHE CD1 C 132.38872 0.05687 1 95 10 10 PHE CD2 C 132.38872 0.05687 1 96 10 10 PHE CE1 C 132.64963 0.08 1 97 10 10 PHE CE2 C 132.64963 0.08 1 98 10 10 PHE CZ C 131.52384 0.08 1 99 10 10 PHE N N 123.66719 0.01409 1 100 11 11 HIS H H 9.19175 0.00661 1 101 11 11 HIS HA H 4.21088 0.00289 1 102 11 11 HIS HB2 H 2.54306 0.00601 1 103 11 11 HIS HB3 H 3.27096 0.00254 1 104 11 11 HIS HD2 H 7.40665 0.00444 1 105 11 11 HIS HE1 H 7.26721 0.00306 1 106 11 11 HIS C C 175.22306 0.08 1 107 11 11 HIS CA C 56.54927 0.04530 1 108 11 11 HIS CB C 33.81186 0.06754 1 109 11 11 HIS CD2 C 117.79979 0.04827 1 110 11 11 HIS CE1 C 135.56964 0.01123 1 111 11 11 HIS N N 126.11738 0.02103 1 112 12 12 GLY H H 5.35119 0.01141 1 113 12 12 GLY HA2 H 3.34829 0.00526 1 114 12 12 GLY HA3 H 3.74133 0.00327 1 115 12 12 GLY C C 173.85116 0.08 1 116 12 12 GLY CA C 47.61752 0.04128 1 117 12 12 GLY N N 104.10300 0.02986 1 118 13 13 HIS H H 8.86034 0.00689 1 119 13 13 HIS HA H 4.56492 0.00232 1 120 13 13 HIS HB2 H 3.08407 0.00453 1 121 13 13 HIS HB3 H 3.33141 0.00609 1 122 13 13 HIS HD2 H 7.05201 0.08 1 123 13 13 HIS C C 172.70647 0.08 1 124 13 13 HIS CA C 56.28352 0.04609 1 125 13 13 HIS CB C 27.65215 0.03113 1 126 13 13 HIS CD2 C 119.90260 0.08 1 127 13 13 HIS N N 127.03210 0.02453 1 128 14 14 LEU H H 7.80115 0.00438 1 129 14 14 LEU HA H 4.35576 0.00217 1 130 14 14 LEU HB2 H 1.35818 0.00381 1 131 14 14 LEU HB3 H 1.44530 0.00488 1 132 14 14 LEU HD1 H 0.95439 0.00395 1 133 14 14 LEU HD2 H 0.65540 0.00297 1 134 14 14 LEU C C 175.00056 0.08 1 135 14 14 LEU CA C 54.62399 0.05406 1 136 14 14 LEU CB C 45.22138 0.03748 1 137 14 14 LEU CD1 C 25.16723 0.05267 1 138 14 14 LEU CD2 C 26.92695 0.06655 1 139 14 14 LEU N N 130.07440 0.02438 1 140 15 15 SER H H 8.92131 0.00740 1 141 15 15 SER HA H 4.44414 0.00533 1 142 15 15 SER HB2 H 3.96900 0.00181 1 143 15 15 SER HB3 H 4.29335 0.00623 1 144 15 15 SER C C 175.62286 0.08 1 145 15 15 SER CA C 57.44215 0.04166 1 146 15 15 SER CB C 65.57425 0.05158 1 147 15 15 SER N N 123.23721 0.03725 1 148 16 16 GLY H H 9.99906 0.01732 1 149 16 16 GLY HA2 H 3.32637 0.00681 1 150 16 16 GLY HA3 H 3.51580 0.00772 1 151 16 16 GLY C C 176.18563 0.08 1 152 16 16 GLY CA C 47.75338 0.03320 1 153 16 16 GLY N N 111.03850 0.02550 1 154 17 17 LYS H H 8.24959 0.00611 1 155 17 17 LYS HA H 4.01355 0.00299 1 156 17 17 LYS HB2 H 1.70116 0.00408 1 157 17 17 LYS HB3 H 1.76153 9.40626e-04 1 158 17 17 LYS HG2 H 1.40129 0.08 1 159 17 17 LYS HG3 H 1.47471 0.08 1 160 17 17 LYS HD2 H 1.65018 0.08 1 161 17 17 LYS HD3 H 1.65018 0.08 1 162 17 17 LYS HE2 H 2.94864 0.08 1 163 17 17 LYS HE3 H 2.94864 0.08 1 164 17 17 LYS C C 179.94636 0.08 1 165 17 17 LYS CA C 58.91189 0.05955 1 166 17 17 LYS CB C 32.19073 0.07780 1 167 17 17 LYS CG C 24.75155 0.01576 1 168 17 17 LYS CD C 28.72943 0.00324 1 169 17 17 LYS CE C 41.99420 0.08 1 170 17 17 LYS N N 120.76196 0.02143 1 171 18 18 GLU H H 7.81354 0.00600 1 172 18 18 GLU HA H 3.96262 0.00295 1 173 18 18 GLU HB2 H 1.96839 0.00379 1 174 18 18 GLU HB3 H 2.15097 0.00359 1 175 18 18 GLU HG2 H 2.22073 0.00404 1 176 18 18 GLU HG3 H 2.27932 0.00574 1 177 18 18 GLU C C 179.63415 0.08 1 178 18 18 GLU CA C 59.08271 0.04861 1 179 18 18 GLU CB C 29.70860 0.04810 1 180 18 18 GLU CG C 37.22152 0.06134 1 181 18 18 GLU N N 120.57533 0.02268 1 182 19 19 ALA H H 8.79224 0.00417 1 183 19 19 ALA HA H 3.84799 0.00258 1 184 19 19 ALA HB H 1.40286 0.00336 1 185 19 19 ALA C C 178.86248 0.08 1 186 19 19 ALA CA C 55.12411 0.04351 1 187 19 19 ALA CB C 18.36191 0.03839 1 188 19 19 ALA N N 122.16241 0.02173 1 189 20 20 GLU H H 8.54260 0.00897 1 190 20 20 GLU HA H 3.77751 0.00167 1 191 20 20 GLU HB2 H 2.13288 0.00587 1 192 20 20 GLU HB3 H 2.20307 0.00408 1 193 20 20 GLU HG2 H 2.03745 0.01215 1 194 20 20 GLU HG3 H 2.61032 0.00490 1 195 20 20 GLU C C 178.86057 0.08 1 196 20 20 GLU CA C 60.19866 0.07507 1 197 20 20 GLU CB C 28.77341 0.08051 1 198 20 20 GLU CG C 36.61014 0.05467 1 199 20 20 GLU N N 116.92268 0.02764 1 200 21 21 LYS H H 7.79560 0.00691 1 201 21 21 LYS HA H 3.99610 0.00240 1 202 21 21 LYS HB2 H 1.83069 7.86123e-04 1 203 21 21 LYS HB3 H 1.92766 1.89815e-04 1 204 21 21 LYS HG2 H 1.44327 3.91736e-04 1 205 21 21 LYS HG3 H 1.44327 3.91736e-04 1 206 21 21 LYS HD2 H 1.64598 2.13248e-04 1 207 21 21 LYS HD3 H 1.64598 2.13248e-04 1 208 21 21 LYS HE2 H 2.95448 0.00116 1 209 21 21 LYS HE3 H 2.95448 0.00116 1 210 21 21 LYS C C 178.08515 0.08 1 211 21 21 LYS CA C 60.01928 0.05136 1 212 21 21 LYS CB C 32.49571 0.02099 1 213 21 21 LYS CG C 24.58345 0.02771 1 214 21 21 LYS CD C 29.33964 0.03347 1 215 21 21 LYS CE C 41.91376 0.03831 1 216 21 21 LYS N N 122.55731 0.02756 1 217 22 22 LEU H H 7.90181 0.00764 1 218 22 22 LEU HA H 4.05139 0.00309 1 219 22 22 LEU HB2 H 1.31451 0.00328 1 220 22 22 LEU HB3 H 1.63257 0.00355 1 221 22 22 LEU HG H 1.61668 1.58191e-06 1 222 22 22 LEU HD1 H 0.84510 0.00447 1 223 22 22 LEU HD2 H 0.81772 0.00442 1 224 22 22 LEU C C 179.51089 0.08 1 225 22 22 LEU CA C 58.15033 0.06313 1 226 22 22 LEU CB C 42.80084 0.03867 1 227 22 22 LEU CG C 26.97414 0.00747 1 228 22 22 LEU CD1 C 25.39331 0.03996 1 229 22 22 LEU CD2 C 23.79959 0.04436 1 230 22 22 LEU N N 118.88356 0.01409 1 231 23 23 LEU H H 8.40061 0.00602 1 232 23 23 LEU HA H 3.63252 0.00214 1 233 23 23 LEU HB2 H 0.98294 0.00211 1 234 23 23 LEU HB3 H 1.80182 0.00359 1 235 23 23 LEU HG H 1.48704 0.00440 1 236 23 23 LEU HD1 H 0.49986 0.00191 1 237 23 23 LEU HD2 H 0.56777 0.00238 1 238 23 23 LEU C C 179.66430 0.08 1 239 23 23 LEU CA C 57.83025 0.03282 1 240 23 23 LEU CB C 42.50634 0.03173 1 241 23 23 LEU CG C 27.88864 0.07787 1 242 23 23 LEU CD1 C 26.52649 0.04258 1 243 23 23 LEU CD2 C 23.72634 0.04007 1 244 23 23 LEU N N 116.44534 0.02521 1 245 24 24 THR H H 8.17840 0.00599 1 246 24 24 THR HA H 3.80702 0.00416 1 247 24 24 THR HB H 4.26576 0.00363 1 248 24 24 THR HG2 H 1.16304 0.00497 1 249 24 24 THR C C 175.15021 0.08 1 250 24 24 THR CA C 66.28790 0.06310 1 251 24 24 THR CB C 68.80518 0.05002 1 252 24 24 THR CG2 C 21.67824 0.13654 1 253 24 24 THR N N 115.18502 0.02035 1 254 25 25 GLU H H 8.22914 0.00520 1 255 25 25 GLU HA H 4.16733 0.00344 1 256 25 25 GLU HB2 H 1.97995 0.00290 1 257 25 25 GLU HB3 H 2.10770 0.00460 1 258 25 25 GLU HG2 H 2.19599 0.00548 1 259 25 25 GLU HG3 H 2.51890 0.00383 1 260 25 25 GLU C C 178.70091 0.08 1 261 25 25 GLU CA C 59.05715 0.07302 1 262 25 25 GLU CB C 30.56131 0.06140 1 263 25 25 GLU CG C 36.76947 0.03735 1 264 25 25 GLU N N 119.27114 0.02129 1 265 26 26 LYS H H 8.28385 0.00615 1 266 26 26 LYS HA H 4.64245 0.00295 1 267 26 26 LYS HB2 H 1.84796 0.00486 1 268 26 26 LYS HB3 H 1.94266 0.00294 1 269 26 26 LYS HG2 H 1.39946 0.00160 1 270 26 26 LYS HG3 H 1.39946 0.00160 1 271 26 26 LYS HD2 H 1.64087 0.00124 1 272 26 26 LYS HD3 H 1.64087 0.00124 1 273 26 26 LYS HE2 H 2.95889 7.93047e-04 1 274 26 26 LYS HE3 H 2.95889 7.93047e-04 1 275 26 26 LYS C C 177.18603 0.08 1 276 26 26 LYS CA C 55.46178 0.06775 1 277 26 26 LYS CB C 34.34386 0.04944 1 278 26 26 LYS CG C 24.97580 0.04796 1 279 26 26 LYS CD C 28.80367 0.08515 1 280 26 26 LYS CE C 42.23512 0.03689 1 281 26 26 LYS N N 113.58443 0.01288 1 282 27 27 GLY H H 7.14472 0.00549 1 283 27 27 GLY HA2 H 3.68468 0.00323 1 284 27 27 GLY HA3 H 4.32153 0.00318 1 285 27 27 GLY C C 170.97156 0.08 1 286 27 27 GLY CA C 43.86498 0.03026 1 287 27 27 GLY N N 106.77612 0.01327 1 288 28 28 LYS H H 8.47665 0.00574 1 289 28 28 LYS HA H 4.57001 0.00141 1 290 28 28 LYS HB2 H 1.66634 0.00485 1 291 28 28 LYS HB3 H 1.99645 0.00925 1 292 28 28 LYS HG2 H 1.28021 0.00207 1 293 28 28 LYS HG3 H 1.33068 0.00129 1 294 28 28 LYS HD2 H 1.64711 0.00250 1 295 28 28 LYS HD3 H 1.64711 0.00250 1 296 28 28 LYS HE2 H 2.90071 0.00190 1 297 28 28 LYS HE3 H 2.90071 0.00190 1 298 28 28 LYS C C 175.38588 0.08 1 299 28 28 LYS CA C 53.95425 0.05443 1 300 28 28 LYS CB C 35.68773 0.06852 1 301 28 28 LYS CG C 24.20844 0.05082 1 302 28 28 LYS CD C 28.94692 0.04862 1 303 28 28 LYS CE C 42.12944 0.03841 1 304 28 28 LYS N N 115.96569 0.01187 1 305 29 29 HIS H H 9.07625 0.00690 1 306 29 29 HIS HA H 3.99738 0.00588 1 307 29 29 HIS HB2 H 2.95298 0.00961 1 308 29 29 HIS HB3 H 3.04968 0.01104 1 309 29 29 HIS HD2 H 6.86053 0.08 1 310 29 29 HIS C C 177.74460 0.08 1 311 29 29 HIS CA C 60.52067 0.04956 1 312 29 29 HIS CB C 30.53137 0.06742 1 313 29 29 HIS CD2 C 118.43255 0.08 1 314 29 29 HIS N N 121.16202 0.01951 1 315 30 30 GLY H H 8.61144 0.00209 1 316 30 30 GLY HA2 H 3.70117 0.00404 1 317 30 30 GLY HA3 H 3.86533 0.00532 1 318 30 30 GLY C C 175.48104 0.08 1 319 30 30 GLY CA C 45.13334 0.02578 1 320 30 30 GLY N N 116.16082 0.01023 1 321 31 31 SER H H 8.73850 0.00393 1 322 31 31 SER HA H 5.87623 0.00324 1 323 31 31 SER HB2 H 3.75739 0.00215 1 324 31 31 SER HB3 H 3.89620 0.00487 1 325 31 31 SER C C 172.94717 0.08 1 326 31 31 SER CA C 60.22372 0.04158 1 327 31 31 SER CB C 63.35177 0.04521 1 328 31 31 SER N N 120.72669 0.01029 1 329 32 32 PHE H H 7.55052 0.00785 1 330 32 32 PHE HA H 5.95129 0.00630 1 331 32 32 PHE HB2 H 2.66587 0.00323 1 332 32 32 PHE HB3 H 2.83346 0.00305 1 333 32 32 PHE HE1 H 6.58191 0.08 1 334 32 32 PHE HE2 H 6.58191 0.08 1 335 32 32 PHE HZ H 6.68526 0.00197 1 336 32 32 PHE C C 171.10469 0.08 1 337 32 32 PHE CA C 55.01839 0.04435 1 338 32 32 PHE CB C 44.53411 0.04608 1 339 32 32 PHE CZ C 128.90441 0.08477 1 340 32 32 PHE N N 116.63101 0.02553 1 341 33 33 LEU H H 9.07146 0.00884 1 342 33 33 LEU HA H 5.01094 0.00349 1 343 33 33 LEU HB2 H 1.81124 0.00410 1 344 33 33 LEU HB3 H 1.93464 0.00192 1 345 33 33 LEU HG H 1.61801 0.00132 1 346 33 33 LEU HD1 H 0.55769 0.00250 1 347 33 33 LEU HD2 H 0.11844 0.00132 1 348 33 33 LEU C C 174.49622 0.08 1 349 33 33 LEU CA C 54.05583 0.07082 1 350 33 33 LEU CB C 44.82272 0.05454 1 351 33 33 LEU CG C 25.08789 0.06849 1 352 33 33 LEU CD1 C 24.95762 0.05319 1 353 33 33 LEU CD2 C 26.96723 0.04551 1 354 33 33 LEU N N 115.24263 0.01389 1 355 34 34 VAL H H 9.32639 0.00475 1 356 34 34 VAL HA H 5.75137 0.01002 1 357 34 34 VAL HB H 2.39586 0.00456 1 358 34 34 VAL HG1 H 1.32090 0.00214 1 359 34 34 VAL HG2 H 0.91464 0.00298 1 360 34 34 VAL C C 173.21103 0.08 1 361 34 34 VAL CA C 60.52491 0.02862 1 362 34 34 VAL CB C 34.57389 0.05484 1 363 34 34 VAL CG1 C 22.68592 0.04024 1 364 34 34 VAL CG2 C 23.41073 0.04252 1 365 34 34 VAL N N 119.92209 0.01392 1 366 35 35 ARG H H 9.47099 0.00553 1 367 35 35 ARG HA H 5.04486 0.00805 1 368 35 35 ARG HB2 H 1.28951 0.00415 1 369 35 35 ARG HB3 H 2.29076 0.01551 1 370 35 35 ARG HG2 H 1.52667 1.09765e-04 1 371 35 35 ARG HG3 H 1.58133 0.00110 1 372 35 35 ARG HD2 H 2.39886 0.00412 1 373 35 35 ARG HD3 H 3.46467 0.00461 1 374 35 35 ARG C C 174.50331 0.08 1 375 35 35 ARG CA C 52.95373 0.04369 1 376 35 35 ARG CB C 34.32870 0.06321 1 377 35 35 ARG CG C 25.92609 0.06891 1 378 35 35 ARG CD C 43.21000 0.03571 1 379 35 35 ARG N N 123.73832 0.02177 1 380 36 36 GLU H H 8.67017 0.00637 1 381 36 36 GLU HA H 4.33284 0.00557 1 382 36 36 GLU HB2 H 1.87108 0.00204 1 383 36 36 GLU HB3 H 2.03446 7.36082e-05 1 384 36 36 GLU HG2 H 2.60071 0.01515 1 385 36 36 GLU HG3 H 2.60071 0.01515 1 386 36 36 GLU C C 176.63257 0.08 1 387 36 36 GLU CA C 57.11104 0.04730 1 388 36 36 GLU CB C 30.66058 0.00894 1 389 36 36 GLU CG C 36.98160 0.04267 1 390 36 36 GLU N N 120.47193 0.02752 1 391 37 37 SER H H 7.83703 0.02488 1 392 37 37 SER HA H 4.47117 0.00492 1 393 37 37 SER HB2 H 3.40944 0.00155 1 394 37 37 SER HB3 H 3.68252 0.00960 1 395 37 37 SER C C 176.39744 0.08 1 396 37 37 SER CA C 57.44431 0.05462 1 397 37 37 SER CB C 63.38705 0.03328 1 398 37 37 SER N N 115.35423 0.04830 1 399 38 38 GLN H H 10.30706 0.01457 1 400 38 38 GLN HA H 4.24337 0.00748 1 401 38 38 GLN HB2 H 2.14102 0.00378 1 402 38 38 GLN HB3 H 2.14102 0.00378 1 403 38 38 GLN HG2 H 2.21358 0.00490 1 404 38 38 GLN HG3 H 2.47144 0.01053 1 405 38 38 GLN HE21 H 6.86614 0.00431 1 406 38 38 GLN HE22 H 7.20577 0.01069 1 407 38 38 GLN C C 177.52749 0.08 1 408 38 38 GLN CA C 57.28966 0.05083 1 409 38 38 GLN CB C 28.47882 0.05271 1 410 38 38 GLN CG C 34.99965 0.01988 1 411 38 38 GLN N N 128.97968 0.02238 1 412 38 38 GLN NE2 N 111.21554 0.04037 1 413 39 39 SER H H 9.43336 0.00523 1 414 39 39 SER HA H 4.23221 0.00123 1 415 39 39 SER HB2 H 3.82201 0.08 1 416 39 39 SER HB3 H 3.93388 0.08 1 417 39 39 SER C C 175.20772 0.08 1 418 39 39 SER CA C 60.44997 0.02547 1 419 39 39 SER CB C 63.64267 0.04112 1 420 39 39 SER N N 116.88496 0.04325 1 421 40 40 HIS H H 8.22725 0.00280 1 422 40 40 HIS HA H 4.79981 0.08 1 423 40 40 HIS HB2 H 3.05169 0.00232 1 424 40 40 HIS HB3 H 3.35733 0.00404 1 425 40 40 HIS HD2 H 7.22882 0.08 1 426 40 40 HIS CA C 53.08984 0.01006 1 427 40 40 HIS CB C 28.70256 0.04071 1 428 40 40 HIS CD2 C 119.90260 0.08 1 429 40 40 HIS N N 123.69578 0.02956 1 430 41 41 PRO HA H 4.29629 0.00281 1 431 41 41 PRO HB2 H 1.84868 0.00543 1 432 41 41 PRO HB3 H 2.27038 0.00304 1 433 41 41 PRO HG2 H 1.86003 0.00368 1 434 41 41 PRO HG3 H 2.04508 0.00398 1 435 41 41 PRO HD2 H 3.31077 0.00187 1 436 41 41 PRO HD3 H 3.45924 0.00364 1 437 41 41 PRO C C 177.82965 0.08 1 438 41 41 PRO CA C 64.25473 0.03612 1 439 41 41 PRO CB C 31.47943 0.02913 1 440 41 41 PRO CG C 27.60807 0.05370 1 441 41 41 PRO CD C 50.06625 0.04533 1 442 42 42 GLY H H 8.89643 0.01312 1 443 42 42 GLY HA2 H 3.47003 0.00438 1 444 42 42 GLY HA3 H 4.41797 0.00486 1 445 42 42 GLY C C 173.12291 0.08 1 446 42 42 GLY CA C 45.17596 0.04872 1 447 42 42 GLY N N 115.90408 0.03390 1 448 43 43 ASP H H 7.95554 0.00304 1 449 43 43 ASP HA H 5.25970 0.00660 1 450 43 43 ASP HB2 H 2.92784 0.00684 1 451 43 43 ASP HB3 H 3.09624 0.01562 1 452 43 43 ASP C C 176.35524 0.08 1 453 43 43 ASP CA C 53.36522 0.04098 1 454 43 43 ASP CB C 42.04189 0.03715 1 455 43 43 ASP N N 118.83761 0.03492 1 456 44 44 PHE H H 9.13904 0.01485 1 457 44 44 PHE HA H 5.31240 0.00240 1 458 44 44 PHE HB2 H 2.75526 0.00931 1 459 44 44 PHE HB3 H 3.26529 0.01360 1 460 44 44 PHE HD1 H 7.23480 0.00184 1 461 44 44 PHE HD2 H 7.23480 0.00184 1 462 44 44 PHE HE1 H 7.61826 0.08 1 463 44 44 PHE HE2 H 7.61826 0.08 1 464 44 44 PHE HZ H 7.41906 0.08 1 465 44 44 PHE C C 173.11375 0.08 1 466 44 44 PHE CA C 57.04603 0.04331 1 467 44 44 PHE CB C 43.75929 0.05246 1 468 44 44 PHE CD1 C 131.08380 0.06228 1 469 44 44 PHE CD2 C 131.08380 0.06228 1 470 44 44 PHE CE1 C 131.23885 0.08 1 471 44 44 PHE CE2 C 131.23885 0.08 1 472 44 44 PHE CZ C 130.26519 0.08 1 473 44 44 PHE N N 118.01278 0.04001 1 474 45 45 VAL H H 9.53423 0.00402 1 475 45 45 VAL HA H 4.85380 0.00779 1 476 45 45 VAL HB H 1.75036 0.01927 1 477 45 45 VAL HG1 H 1.04542 0.01063 1 478 45 45 VAL HG2 H 1.02908 0.01178 1 479 45 45 VAL C C 174.47624 0.08 1 480 45 45 VAL CA C 61.24163 0.03687 1 481 45 45 VAL CB C 36.88226 0.02334 1 482 45 45 VAL CG1 C 22.53751 0.03720 1 483 45 45 VAL CG2 C 21.42049 0.06035 1 484 45 45 VAL N N 118.58148 0.05955 1 485 46 46 LEU H H 9.37157 0.00509 1 486 46 46 LEU HA H 5.08801 0.00480 1 487 46 46 LEU HB2 H 1.27176 0.00627 1 488 46 46 LEU HB3 H 1.73827 0.00491 1 489 46 46 LEU HG H 1.35995 0.01220 1 490 46 46 LEU HD1 H 0.52732 0.00234 1 491 46 46 LEU HD2 H 0.47504 0.00823 1 492 46 46 LEU C C 174.88350 0.08 1 493 46 46 LEU CA C 53.41454 0.06640 1 494 46 46 LEU CB C 44.46591 0.05261 1 495 46 46 LEU CG C 27.18743 0.13264 1 496 46 46 LEU CD1 C 24.51596 0.03720 1 497 46 46 LEU CD2 C 25.92816 0.05882 1 498 46 46 LEU N N 129.55758 0.02437 1 499 47 47 SER H H 9.07636 0.01082 1 500 47 47 SER HA H 5.34436 0.00356 1 501 47 47 SER HB2 H 3.29813 0.01043 1 502 47 47 SER HB3 H 3.29813 0.01043 1 503 47 47 SER C C 172.78605 0.08 1 504 47 47 SER CA C 58.95112 0.02769 1 505 47 47 SER CB C 64.69986 0.03843 1 506 47 47 SER N N 125.39853 0.04737 1 507 48 48 VAL H H 8.90463 0.01012 1 508 48 48 VAL HA H 4.94263 0.00168 1 509 48 48 VAL HB H 1.65469 0.00522 1 510 48 48 VAL HG1 H 0.67984 0.01288 1 511 48 48 VAL HG2 H 0.66755 0.01074 1 512 48 48 VAL C C 174.61650 0.08 1 513 48 48 VAL CA C 59.62450 0.04832 1 514 48 48 VAL CB C 36.05058 0.03963 1 515 48 48 VAL CG1 C 20.51222 0.03830 1 516 48 48 VAL CG2 C 21.49864 0.08 1 517 48 48 VAL N N 122.77251 0.01388 1 518 49 49 ARG H H 9.06163 0.00587 1 519 49 49 ARG HA H 4.97722 0.00256 1 520 49 49 ARG HB2 H 1.41426 0.00282 1 521 49 49 ARG HB3 H 2.16616 0.00523 1 522 49 49 ARG HG2 H 1.41282 0.00216 1 523 49 49 ARG HG3 H 1.57909 0.00823 1 524 49 49 ARG HD2 H 2.58563 0.00556 1 525 49 49 ARG HD3 H 2.89739 0.00215 1 526 49 49 ARG C C 173.97504 0.08 1 527 49 49 ARG CA C 55.14281 0.04986 1 528 49 49 ARG CB C 31.66829 0.06465 1 529 49 49 ARG CG C 27.87227 0.06587 1 530 49 49 ARG CD C 43.32319 0.06812 1 531 49 49 ARG N N 128.64977 0.01554 1 532 50 50 THR H H 8.81619 0.01649 1 533 50 50 THR HA H 4.67283 0.00159 1 534 50 50 THR HB H 4.22938 0.00220 1 535 50 50 THR HG2 H 1.14046 0.00118 1 536 50 50 THR C C 174.58656 0.08 1 537 50 50 THR CA C 60.90015 0.03488 1 538 50 50 THR CB C 70.25275 0.04217 1 539 50 50 THR CG2 C 22.05970 0.06476 1 540 50 50 THR N N 122.22361 0.14619 1 541 51 51 GLY H H 9.73719 0.02132 1 542 51 51 GLY HA2 H 3.94146 0.01230 1 543 51 51 GLY HA3 H 4.15681 0.00591 1 544 51 51 GLY C C 173.11805 0.08 1 545 51 51 GLY CA C 45.01561 0.07167 1 546 51 51 GLY N N 112.74056 0.05957 1 547 52 52 ASP H H 8.39745 0.00341 1 548 52 52 ASP HA H 4.61859 0.00393 1 549 52 52 ASP HB2 H 2.56989 0.00264 1 550 52 52 ASP HB3 H 2.66742 0.00435 1 551 52 52 ASP C C 176.15728 0.08 1 552 52 52 ASP CA C 54.01361 0.04375 1 553 52 52 ASP CB C 42.27131 0.05296 1 554 52 52 ASP N N 120.65234 0.02578 1 555 53 53 ASP H H 8.54325 0.00444 1 556 53 53 ASP HA H 4.51531 0.00529 1 557 53 53 ASP HB2 H 2.59318 0.00331 1 558 53 53 ASP HB3 H 2.69437 0.00200 1 559 53 53 ASP C C 176.47351 0.08 1 560 53 53 ASP CA C 54.93308 0.04932 1 561 53 53 ASP CB C 41.03839 0.02398 1 562 53 53 ASP N N 120.68510 0.02066 1 563 54 54 LYS H H 8.34870 0.00584 1 564 54 54 LYS HA H 4.30828 0.00132 1 565 54 54 LYS HB2 H 1.75565 0.00992 1 566 54 54 LYS HB3 H 1.85402 0.01051 1 567 54 54 LYS HD2 H 1.64259 5.31555e-04 1 568 54 54 LYS HD3 H 1.64259 5.31555e-04 1 569 54 54 LYS HE2 H 2.96508 8.19905e-04 1 570 54 54 LYS HE3 H 2.96508 8.19905e-04 1 571 54 54 LYS C C 177.10097 0.08 1 572 54 54 LYS CA C 56.28747 0.07048 1 573 54 54 LYS CB C 32.68763 0.04028 1 574 54 54 LYS CG C 24.68296 0.02244 1 575 54 54 LYS CD C 28.83935 0.02125 1 576 54 54 LYS CE C 42.08464 0.04434 1 577 54 54 LYS N N 120.32686 0.01274 1 578 55 55 GLY H H 8.27165 0.00537 1 579 55 55 GLY HA2 H 3.89371 7.71302e-04 1 580 55 55 GLY HA3 H 3.97653 1.72156e-04 1 581 55 55 GLY C C 174.38043 0.08 1 582 55 55 GLY CA C 45.52355 0.01742 1 583 55 55 GLY N N 109.27843 0.01539 1 584 56 56 GLU H H 8.47006 0.00508 1 585 56 56 GLU HA H 4.28231 0.00305 1 586 56 56 GLU HB2 H 1.91469 0.00372 1 587 56 56 GLU HB3 H 2.06124 0.00456 1 588 56 56 GLU HG2 H 2.22337 0.00143 1 589 56 56 GLU HG3 H 2.30647 0.00594 1 590 56 56 GLU C C 176.80555 0.08 1 591 56 56 GLU CA C 56.82215 0.04301 1 592 56 56 GLU CB C 30.15928 0.08366 1 593 56 56 GLU CG C 36.28237 0.01082 1 594 56 56 GLU N N 120.60798 0.01897 1 595 57 57 SER H H 8.37141 0.00525 1 596 57 57 SER HA H 4.44018 0.00287 1 597 57 57 SER HB2 H 3.83057 0.00659 1 598 57 57 SER HB3 H 3.87295 0.00521 1 599 57 57 SER C C 174.68116 0.08 1 600 57 57 SER CA C 58.33704 0.05946 1 601 57 57 SER CB C 63.86416 0.05839 1 602 57 57 SER N N 115.66757 0.01699 1 603 58 58 ASN H H 8.55944 0.00482 1 604 58 58 ASN HA H 4.69830 0.00348 1 605 58 58 ASN HB2 H 2.74237 0.00383 1 606 58 58 ASN HB3 H 2.84792 0.00638 1 607 58 58 ASN HD21 H 6.91033 0.00352 1 608 58 58 ASN HD22 H 7.60088 0.00244 1 609 58 58 ASN C C 175.15021 0.08 1 610 58 58 ASN CA C 53.70571 0.07256 1 611 58 58 ASN CB C 38.68172 0.04353 1 612 58 58 ASN N N 120.50606 0.05850 1 613 58 58 ASN ND2 N 113.02867 0.01779 1 614 59 59 ASP H H 8.24671 0.00654 1 615 59 59 ASP HA H 4.53894 0.00307 1 616 59 59 ASP HB2 H 2.62320 0.00236 1 617 59 59 ASP HB3 H 2.73568 0.00278 1 618 59 59 ASP C C 176.82079 0.08 1 619 59 59 ASP CA C 54.35843 0.07543 1 620 59 59 ASP CB C 40.98332 0.01152 1 621 59 59 ASP N N 119.20836 0.02349 1 622 60 60 GLY H H 8.27417 0.00385 1 623 60 60 GLY HA2 H 3.87603 0.01291 1 624 60 60 GLY HA3 H 3.95548 0.00906 1 625 60 60 GLY C C 174.26722 0.08 1 626 60 60 GLY CA C 45.62183 0.05072 1 627 60 60 GLY N N 108.55200 0.01725 1 628 61 61 LYS H H 8.00149 0.00601 1 629 61 61 LYS HA H 4.37918 0.00539 1 630 61 61 LYS HB2 H 1.74085 0.01592 1 631 61 61 LYS HB3 H 1.81350 4.69667e-04 1 632 61 61 LYS HG2 H 1.38686 0.00145 1 633 61 61 LYS HG3 H 1.38686 0.00145 1 634 61 61 LYS HD2 H 1.63791 0.00115 1 635 61 61 LYS HD3 H 1.63791 0.00115 1 636 61 61 LYS HE2 H 2.96487 2.92549e-04 1 637 61 61 LYS HE3 H 2.96487 2.92549e-04 1 638 61 61 LYS C C 176.58195 0.08 1 639 61 61 LYS CA C 56.06484 0.07754 1 640 61 61 LYS CB C 33.21194 0.04793 1 641 61 61 LYS CG C 24.73657 0.02268 1 642 61 61 LYS CD C 28.88570 0.02705 1 643 61 61 LYS CE C 42.13624 0.02233 1 644 61 61 LYS N N 120.42262 0.01715 1 645 62 62 SER H H 8.29832 0.00369 1 646 62 62 SER HA H 4.58052 0.00582 1 647 62 62 SER HB2 H 3.73277 0.00180 1 648 62 62 SER HB3 H 3.75994 0.00408 1 649 62 62 SER C C 174.04624 0.08 1 650 62 62 SER CA C 58.25883 0.04577 1 651 62 62 SER CB C 64.23741 0.05099 1 652 62 62 SER N N 117.16208 0.03134 1 653 63 63 LYS H H 8.61772 0.00761 1 654 63 63 LYS HA H 4.38067 0.00372 1 655 63 63 LYS HB2 H 1.63022 1.17193e-04 1 656 63 63 LYS HB3 H 1.77559 0.08 1 657 63 63 LYS HG2 H 1.30925 0.08 1 658 63 63 LYS HG3 H 1.30925 0.08 1 659 63 63 LYS HD2 H 1.60129 0.08 1 660 63 63 LYS HD3 H 1.60129 0.08 1 661 63 63 LYS HE2 H 2.89866 8.17588e-04 1 662 63 63 LYS HE3 H 2.89866 8.17588e-04 1 663 63 63 LYS C C 174.89548 0.08 1 664 63 63 LYS CA C 55.98794 0.02962 1 665 63 63 LYS CB C 34.38753 0.03609 1 666 63 63 LYS CG C 24.50331 0.01476 1 667 63 63 LYS CD C 29.10616 0.00346 1 668 63 63 LYS CE C 42.05150 0.00110 1 669 63 63 LYS N N 122.98241 0.02417 1 670 64 64 VAL H H 8.02751 0.00615 1 671 64 64 VAL HA H 4.73452 0.00721 1 672 64 64 VAL HB H 1.62744 0.00694 1 673 64 64 VAL HG1 H 0.15966 0.00403 1 674 64 64 VAL HG2 H 0.73655 0.00166 1 675 64 64 VAL C C 174.11343 0.08 1 676 64 64 VAL CA C 60.62636 0.01746 1 677 64 64 VAL CB C 34.60839 0.09277 1 678 64 64 VAL CG1 C 21.38686 0.04062 1 679 64 64 VAL CG2 C 22.48380 0.04603 1 680 64 64 VAL N N 121.76966 0.04122 1 681 65 65 THR H H 8.81865 0.00532 1 682 65 65 THR HA H 4.26301 0.08 1 683 65 65 THR HB H 3.54834 0.00170 1 684 65 65 THR HG2 H 1.12206 0.01249 1 685 65 65 THR C C 171.66110 0.08 1 686 65 65 THR CA C 61.70164 0.01260 1 687 65 65 THR CB C 70.56419 0.07475 1 688 65 65 THR CG2 C 21.94693 0.07079 1 689 65 65 THR N N 124.78547 0.03772 1 690 66 66 HIS H H 8.91585 0.01740 1 691 66 66 HIS HA H 5.13194 0.00343 1 692 66 66 HIS HB2 H 2.38832 0.00600 1 693 66 66 HIS HB3 H 2.77539 0.00449 1 694 66 66 HIS HD2 H 6.94835 0.00342 1 695 66 66 HIS HE1 H 7.30815 0.00328 1 696 66 66 HIS C C 173.99964 0.08 1 697 66 66 HIS CA C 54.63794 0.03283 1 698 66 66 HIS CB C 32.98684 0.04344 1 699 66 66 HIS CD2 C 121.09897 0.09861 1 700 66 66 HIS CE1 C 137.67429 0.02855 1 701 66 66 HIS N N 126.19045 0.05654 1 702 67 67 VAL H H 9.44441 0.00326 1 703 67 67 VAL HA H 5.16241 0.08 1 704 67 67 VAL HB H 2.00742 0.00445 1 705 67 67 VAL HG1 H 0.89010 0.08 1 706 67 67 VAL HG2 H 0.72502 0.08 1 707 67 67 VAL C C 175.14604 0.08 1 708 67 67 VAL CA C 61.18930 0.01657 1 709 67 67 VAL CB C 34.45138 0.03417 1 710 67 67 VAL CG1 C 21.10988 0.08 1 711 67 67 VAL CG2 C 20.72310 0.08 1 712 67 67 VAL N N 125.75767 0.05070 1 713 68 68 MET H H 8.98894 0.01123 1 714 68 68 MET HA H 4.50785 2.54940e-04 1 715 68 68 MET HB2 H 1.94254 0.08 1 716 68 68 MET HB3 H 1.94254 0.08 1 717 68 68 MET C C 175.00495 0.08 1 718 68 68 MET CA C 56.20605 7.53025e-04 1 719 68 68 MET CB C 32.39165 0.01732 1 720 68 68 MET N N 127.68229 0.01129 1 721 69 69 ILE H H 9.13858 0.01289 1 722 69 69 ILE HA H 4.56076 0.00835 1 723 69 69 ILE HB H 1.76941 0.08 1 724 69 69 ILE HG12 H 0.73686 0.00824 1 725 69 69 ILE HG13 H 1.69034 0.00717 1 726 69 69 ILE HG2 H 0.98566 0.00226 1 727 69 69 ILE HD1 H 0.73386 0.01168 1 728 69 69 ILE C C 175.49554 0.08 1 729 69 69 ILE CA C 59.99622 0.06024 1 730 69 69 ILE CB C 39.54762 0.09282 1 731 69 69 ILE CG1 C 26.11418 0.02820 1 732 69 69 ILE CG2 C 18.76125 0.03058 1 733 69 69 ILE CD1 C 15.19512 0.07703 1 734 69 69 ILE N N 126.35460 0.04821 1 735 70 70 ARG H H 8.76622 0.01521 1 736 70 70 ARG HA H 4.36240 0.01098 1 737 70 70 ARG HB2 H 1.80928 0.00443 1 738 70 70 ARG HB3 H 1.86804 0.00267 1 739 70 70 ARG C C 175.74963 0.08 1 740 70 70 ARG CA C 55.78950 0.03025 1 741 70 70 ARG CB C 31.48479 0.06404 1 742 70 70 ARG CG C 26.78777 0.08 1 743 70 70 ARG CD C 43.45244 0.08 1 744 70 70 ARG N N 127.39737 0.17062 1 745 71 71 CYS H H 8.79852 0.01239 1 746 71 71 CYS HA H 5.06850 0.00171 1 747 71 71 CYS HB2 H 2.72386 0.00446 1 748 71 71 CYS HB3 H 3.20485 0.00482 1 749 71 71 CYS C C 174.64216 0.08 1 750 71 71 CYS CA C 57.05709 0.05360 1 751 71 71 CYS CB C 28.07723 0.03998 1 752 71 71 CYS N N 125.11549 0.03630 1 753 72 72 GLN H H 8.62400 0.00555 1 754 72 72 GLN HA H 4.59306 0.00336 1 755 72 72 GLN HB2 H 1.85335 0.00846 1 756 72 72 GLN HB3 H 1.93458 0.01519 1 757 72 72 GLN HG2 H 2.17879 0.00562 1 758 72 72 GLN HG3 H 2.23872 0.00403 1 759 72 72 GLN HE21 H 6.69744 0.00483 1 760 72 72 GLN HE22 H 7.64802 0.00593 1 761 72 72 GLN C C 175.11538 0.08 1 762 72 72 GLN CA C 55.03304 0.03950 1 763 72 72 GLN CB C 31.50303 0.06989 1 764 72 72 GLN CG C 33.83778 0.05635 1 765 72 72 GLN N N 127.72949 0.02472 1 766 72 72 GLN NE2 N 111.70032 0.01644 1 767 73 73 GLU H H 9.33851 0.00436 1 768 73 73 GLU HA H 3.75643 0.00467 1 769 73 73 GLU HB2 H 1.92494 0.00704 1 770 73 73 GLU HB3 H 2.09330 0.00107 1 771 73 73 GLU HG2 H 2.16071 0.00489 1 772 73 73 GLU HG3 H 2.16071 0.00489 1 773 73 73 GLU C C 174.91424 0.08 1 774 73 73 GLU CA C 57.33698 0.04882 1 775 73 73 GLU CB C 27.56478 0.07087 1 776 73 73 GLU CG C 36.77540 0.03402 1 777 73 73 GLU N N 125.13770 0.01476 1 778 74 74 LEU H H 8.34884 0.00470 1 779 74 74 LEU HA H 3.46151 0.00384 1 780 74 74 LEU HB2 H 1.63515 0.00655 1 781 74 74 LEU HB3 H 2.08606 0.00347 1 782 74 74 LEU HG H 1.45415 0.00425 1 783 74 74 LEU HD1 H 0.87115 0.00185 1 784 74 74 LEU HD2 H 0.82200 0.00620 1 785 74 74 LEU C C 175.21852 0.08 1 786 74 74 LEU CA C 56.58499 0.08481 1 787 74 74 LEU CB C 39.31479 0.05678 1 788 74 74 LEU CG C 27.18267 0.10211 1 789 74 74 LEU CD1 C 25.34017 0.02100 1 790 74 74 LEU CD2 C 22.82345 0.08543 1 791 74 74 LEU N N 109.22898 0.01382 1 792 75 75 LYS H H 7.54811 0.00673 1 793 75 75 LYS HA H 4.91795 0.08 1 794 75 75 LYS HB2 H 1.56675 0.08 1 795 75 75 LYS HB3 H 1.74451 0.08 1 796 75 75 LYS HG2 H 1.33077 0.08 1 797 75 75 LYS HG3 H 1.40154 0.08 1 798 75 75 LYS HD2 H 1.35433 0.08 1 799 75 75 LYS HD3 H 1.58229 0.08 1 800 75 75 LYS HE2 H 2.89677 0.08 1 801 75 75 LYS HE3 H 2.89677 0.08 1 802 75 75 LYS C C 175.59474 0.08 1 803 75 75 LYS CA C 54.04267 0.05403 1 804 75 75 LYS CB C 36.31515 0.08 1 805 75 75 LYS CG C 25.01806 0.00178 1 806 75 75 LYS CD C 29.04843 0.00825 1 807 75 75 LYS CE C 42.41752 0.08 1 808 75 75 LYS N N 118.08647 0.03386 1 809 76 76 TYR H H 9.34771 0.00700 1 810 76 76 TYR HA H 5.73871 0.01883 1 811 76 76 TYR HB2 H 2.55022 0.00478 1 812 76 76 TYR HB3 H 2.74194 0.00618 1 813 76 76 TYR HD1 H 6.86956 0.00156 1 814 76 76 TYR HD2 H 6.86956 0.00156 1 815 76 76 TYR HE1 H 6.72272 0.00268 1 816 76 76 TYR HE2 H 6.72272 0.00268 1 817 76 76 TYR C C 176.25277 0.08 1 818 76 76 TYR CA C 56.97686 0.07263 1 819 76 76 TYR CB C 41.74418 0.06083 1 820 76 76 TYR CD1 C 132.39037 0.09412 1 821 76 76 TYR CD2 C 132.39037 0.09412 1 822 76 76 TYR CE1 C 118.52179 0.07954 1 823 76 76 TYR CE2 C 118.52179 0.07954 1 824 76 76 TYR N N 120.16489 0.23280 1 825 77 77 ASP H H 9.23917 0.00580 1 826 77 77 ASP HA H 5.22595 0.00517 1 827 77 77 ASP HB2 H 2.82021 7.15521e-04 1 828 77 77 ASP HB3 H 2.86563 0.01540 1 829 77 77 ASP C C 174.37416 0.08 1 830 77 77 ASP CA C 54.24669 0.03721 1 831 77 77 ASP CB C 45.71304 0.05457 1 832 77 77 ASP N N 119.72156 0.06371 1 833 78 78 VAL H H 8.68811 0.00621 1 834 78 78 VAL HA H 5.04158 0.01562 1 835 78 78 VAL HB H 2.39187 0.01063 1 836 78 78 VAL HG1 H 0.80818 0.00108 1 837 78 78 VAL HG2 H 0.76224 0.00121 1 838 78 78 VAL C C 176.72941 0.08 1 839 78 78 VAL CA C 60.13077 0.04904 1 840 78 78 VAL CB C 31.47075 0.07358 1 841 78 78 VAL CG1 C 22.55672 0.03320 1 842 78 78 VAL CG2 C 20.31429 0.04029 1 843 78 78 VAL N N 113.96908 0.09505 1 844 79 79 GLY H H 9.39393 0.01512 1 845 79 79 GLY HA2 H 3.65318 3.02654e-04 1 846 79 79 GLY HA3 H 4.22230 0.00183 1 847 79 79 GLY C C 174.96996 0.08 1 848 79 79 GLY CA C 45.63839 0.02002 1 849 79 79 GLY N N 112.12016 0.12458 1 850 80 80 GLY H H 8.13634 0.00432 1 851 80 80 GLY HA2 H 3.91656 0.00600 1 852 80 80 GLY HA3 H 4.14192 0.00471 1 853 80 80 GLY C C 174.37860 0.08 1 854 80 80 GLY CA C 44.78439 0.02540 1 855 80 80 GLY N N 107.09169 0.08463 1 856 81 81 GLY H H 8.54565 0.01808 1 857 81 81 GLY HA2 H 3.85180 0.02173 1 858 81 81 GLY HA3 H 4.03413 0.00871 1 859 81 81 GLY C C 174.26572 0.08 1 860 81 81 GLY CA C 45.20486 0.03801 1 861 81 81 GLY N N 108.47017 0.02085 1 862 82 82 GLU H H 8.01886 0.00501 1 863 82 82 GLU HA H 4.03015 0.01724 1 864 82 82 GLU HB2 H 1.39034 0.00221 1 865 82 82 GLU HB3 H 1.61343 0.00681 1 866 82 82 GLU HG2 H 1.86231 0.00651 1 867 82 82 GLU HG3 H 1.86231 0.00651 1 868 82 82 GLU C C 174.24347 0.08 1 869 82 82 GLU CA C 56.18848 0.03633 1 870 82 82 GLU CB C 30.64716 0.07788 1 871 82 82 GLU CG C 35.69775 0.02908 1 872 82 82 GLU N N 120.62463 0.08 1 873 83 83 ARG H H 7.94215 0.00756 1 874 83 83 ARG HA H 4.91281 0.01596 1 875 83 83 ARG HB2 H 1.55870 0.00362 1 876 83 83 ARG HB3 H 1.55870 0.00362 1 877 83 83 ARG HG2 H 1.46579 0.00265 1 878 83 83 ARG HG3 H 1.55408 0.00483 1 879 83 83 ARG HD2 H 3.01482 0.00489 1 880 83 83 ARG HD3 H 3.07409 0.00272 1 881 83 83 ARG C C 175.87650 0.08 1 882 83 83 ARG CA C 54.25159 0.05075 1 883 83 83 ARG CB C 33.04234 0.04858 1 884 83 83 ARG CG C 26.91118 0.06701 1 885 83 83 ARG CD C 43.80165 0.06733 1 886 83 83 ARG N N 119.77119 0.06106 1 887 84 84 PHE H H 9.36662 0.01161 1 888 84 84 PHE HA H 4.88235 0.00917 1 889 84 84 PHE HB2 H 2.77202 0.01425 1 890 84 84 PHE HB3 H 3.40152 0.00441 1 891 84 84 PHE HD1 H 7.30311 0.00140 1 892 84 84 PHE HD2 H 7.30311 0.00140 1 893 84 84 PHE HE1 H 6.97678 0.08 1 894 84 84 PHE HE2 H 6.97678 0.08 1 895 84 84 PHE HZ H 5.93360 0.01637 1 896 84 84 PHE C C 176.28935 0.08 1 897 84 84 PHE CA C 57.55644 0.03617 1 898 84 84 PHE CB C 43.88344 0.07027 1 899 84 84 PHE CD1 C 131.41458 0.07590 1 900 84 84 PHE CD2 C 131.41458 0.07590 1 901 84 84 PHE CE1 C 131.81960 0.08 1 902 84 84 PHE CE2 C 131.81960 0.08 1 903 84 84 PHE CZ C 129.20738 0.03755 1 904 84 84 PHE N N 119.24933 0.16650 1 905 85 85 ASP H H 10.01134 0.00936 1 906 85 85 ASP HA H 4.87410 0.02633 1 907 85 85 ASP HB2 H 2.74570 0.00359 1 908 85 85 ASP HB3 H 2.93443 0.00811 1 909 85 85 ASP C C 175.48829 0.08 1 910 85 85 ASP CA C 56.07955 0.05584 1 911 85 85 ASP CB C 41.78997 0.03597 1 912 85 85 ASP N N 121.04374 0.09036 1 913 86 86 SER H H 7.57404 0.01263 1 914 86 86 SER HA H 4.66745 0.01651 1 915 86 86 SER HB2 H 3.99126 0.00108 1 916 86 86 SER HB3 H 4.16677 5.20909e-04 1 917 86 86 SER C C 173.96069 0.08 1 918 86 86 SER CA C 56.33126 0.07263 1 919 86 86 SER CB C 66.48736 0.07236 1 920 86 86 SER N N 108.69110 0.01364 1 921 87 87 LEU H H 8.63171 0.00640 1 922 87 87 LEU HA H 3.60702 0.00485 1 923 87 87 LEU HB2 H 1.16748 0.00338 1 924 87 87 LEU HB3 H 1.51819 0.00641 1 925 87 87 LEU HD1 H 0.08366 0.00655 1 926 87 87 LEU HD2 H 0.32735 0.00149 1 927 87 87 LEU C C 178.35703 0.08 1 928 87 87 LEU CA C 57.01710 0.15472 1 929 87 87 LEU CB C 42.10741 0.03844 1 930 87 87 LEU CD1 C 24.70489 0.04848 1 931 87 87 LEU CD2 C 24.19359 0.01894 1 932 87 87 LEU N N 121.79691 0.02107 1 933 88 88 THR H H 7.93306 0.00727 1 934 88 88 THR HA H 4.08858 0.00883 1 935 88 88 THR HB H 4.03811 0.02010 1 936 88 88 THR HG2 H 1.36966 0.00254 1 937 88 88 THR C C 175.26708 0.08 1 938 88 88 THR CA C 67.11674 0.02098 1 939 88 88 THR CB C 68.79123 0.05263 1 940 88 88 THR CG2 C 22.11816 0.12482 1 941 88 88 THR N N 114.77402 0.02312 1 942 89 89 ASP H H 7.77824 0.00518 1 943 89 89 ASP HA H 4.23346 0.00178 1 944 89 89 ASP HB2 H 2.78129 0.00537 1 945 89 89 ASP HB3 H 2.91749 0.00426 1 946 89 89 ASP C C 177.97981 0.08 1 947 89 89 ASP CA C 57.24163 0.03311 1 948 89 89 ASP CB C 40.68733 0.04121 1 949 89 89 ASP N N 121.08249 0.02997 1 950 90 90 LEU H H 6.98810 0.00545 1 951 90 90 LEU HA H 2.18114 0.01085 1 952 90 90 LEU HB2 H 1.21612 0.00369 1 953 90 90 LEU HB3 H 1.66117 0.00749 1 954 90 90 LEU HG H 1.37553 0.00715 1 955 90 90 LEU HD1 H 0.91423 0.00692 1 956 90 90 LEU HD2 H 0.54759 0.01078 1 957 90 90 LEU C C 177.28720 0.08 1 958 90 90 LEU CA C 58.98745 0.04952 1 959 90 90 LEU CB C 42.18672 0.04278 1 960 90 90 LEU CG C 27.39307 0.05902 1 961 90 90 LEU CD1 C 28.65485 0.07286 1 962 90 90 LEU CD2 C 24.16880 0.04987 1 963 90 90 LEU N N 122.53994 0.01020 1 964 91 91 VAL H H 8.01845 0.01018 1 965 91 91 VAL HA H 2.78959 0.00586 1 966 91 91 VAL HB H 1.59733 0.00970 1 967 91 91 VAL HG1 H -1.78960e-04 0.00488 1 968 91 91 VAL HG2 H -0.08802 0.00763 1 969 91 91 VAL C C 177.28168 0.08 1 970 91 91 VAL CA C 67.20697 0.04117 1 971 91 91 VAL CB C 31.43070 0.04209 1 972 91 91 VAL CG1 C 21.07831 0.02760 1 973 91 91 VAL CG2 C 22.28189 0.05778 1 974 91 91 VAL N N 120.00853 0.06226 1 975 92 92 GLU H H 8.28739 0.00852 1 976 92 92 GLU HA H 3.74231 0.00246 1 977 92 92 GLU HB2 H 1.97686 0.00280 1 978 92 92 GLU HB3 H 1.97686 0.00280 1 979 92 92 GLU HG2 H 2.35859 0.00287 1 980 92 92 GLU HG3 H 2.45876 0.00232 1 981 92 92 GLU C C 179.71117 0.08 1 982 92 92 GLU CA C 58.99601 0.04607 1 983 92 92 GLU CB C 29.00229 0.04524 1 984 92 92 GLU CG C 36.18982 0.03486 1 985 92 92 GLU N N 115.94455 0.02201 1 986 93 93 HIS H H 7.71578 0.00849 1 987 93 93 HIS HA H 3.98701 0.00280 1 988 93 93 HIS HB2 H 2.65067 0.00604 1 989 93 93 HIS HB3 H 2.82676 0.00576 1 990 93 93 HIS C C 178.53932 0.08 1 991 93 93 HIS CA C 60.63996 0.02592 1 992 93 93 HIS CB C 30.65026 0.05021 1 993 93 93 HIS N N 118.31755 0.07583 1 994 94 94 TYR H H 7.71322 0.00740 1 995 94 94 TYR HA H 4.01670 0.08 1 996 94 94 TYR HB2 H 2.21622 0.00217 1 997 94 94 TYR HB3 H 3.21572 0.00429 1 998 94 94 TYR HD1 H 7.25013 0.00797 1 999 94 94 TYR HD2 H 7.25013 0.00797 1 1000 94 94 TYR HE1 H 6.81725 0.00255 1 1001 94 94 TYR HE2 H 6.81725 0.00255 1 1002 94 94 TYR C C 176.53219 0.08 1 1003 94 94 TYR CA C 61.09684 0.07433 1 1004 94 94 TYR CB C 37.04847 0.03892 1 1005 94 94 TYR CD1 C 133.70617 0.04881 1 1006 94 94 TYR CD2 C 133.70617 0.04881 1 1007 94 94 TYR CE1 C 118.03879 0.04075 1 1008 94 94 TYR CE2 C 118.03879 0.04075 1 1009 94 94 TYR N N 117.34992 0.02416 1 1010 95 95 LYS H H 7.82928 0.00840 1 1011 95 95 LYS HA H 4.19290 0.01636 1 1012 95 95 LYS HB2 H 1.69447 0.00254 1 1013 95 95 LYS HB3 H 1.79079 0.00513 1 1014 95 95 LYS HG2 H 1.11886 0.00191 1 1015 95 95 LYS HG3 H 1.11886 0.00191 1 1016 95 95 LYS HD2 H 1.50204 0.00376 1 1017 95 95 LYS HD3 H 1.50204 0.00376 1 1018 95 95 LYS HE2 H 2.73198 0.00398 1 1019 95 95 LYS HE3 H 2.84655 0.00122 1 1020 95 95 LYS C C 178.21054 0.08 1 1021 95 95 LYS CA C 58.96369 0.04666 1 1022 95 95 LYS CB C 33.12659 0.06360 1 1023 95 95 LYS CG C 25.41789 0.03411 1 1024 95 95 LYS CD C 30.14820 0.02453 1 1025 95 95 LYS CE C 41.45539 0.02620 1 1026 95 95 LYS N N 119.86214 0.06467 1 1027 96 96 LYS H H 6.88950 0.01196 1 1028 96 96 LYS HA H 4.21512 0.00339 1 1029 96 96 LYS HB2 H 1.61561 0.00231 1 1030 96 96 LYS HB3 H 1.73744 0.00770 1 1031 96 96 LYS HG2 H 1.31413 4.43715e-04 1 1032 96 96 LYS HG3 H 1.31413 4.43715e-04 1 1033 96 96 LYS HD2 H 1.60155 0.00293 1 1034 96 96 LYS HD3 H 1.60155 0.00293 1 1035 96 96 LYS C C 175.51309 0.08 1 1036 96 96 LYS CA C 56.82431 0.05787 1 1037 96 96 LYS CB C 34.20303 0.04347 1 1038 96 96 LYS CG C 24.84240 0.03809 1 1039 96 96 LYS CD C 29.00225 0.02889 1 1040 96 96 LYS CE C 42.09138 0.08745 1 1041 96 96 LYS N N 116.34040 0.02182 1 1042 97 97 ASN H H 7.58897 0.00779 1 1043 97 97 ASN HA H 5.00775 0.00183 1 1044 97 97 ASN HB2 H 1.90277 0.00881 1 1045 97 97 ASN HB3 H 2.29146 0.00410 1 1046 97 97 ASN HD21 H 6.44308 0.00360 1 1047 97 97 ASN HD22 H 6.89660 4.50289e-04 1 1048 97 97 ASN CA C 50.47163 0.04114 1 1049 97 97 ASN CB C 40.45572 0.04309 1 1050 97 97 ASN N N 118.23283 0.02704 1 1051 97 97 ASN ND2 N 115.58595 0.02883 1 1052 98 98 PRO HA H 4.60179 0.00518 1 1053 98 98 PRO HB2 H 1.72480 0.00349 1 1054 98 98 PRO HB3 H 2.13447 0.00640 1 1055 98 98 PRO HG2 H 1.95221 0.00156 1 1056 98 98 PRO HG3 H 1.95221 0.00156 1 1057 98 98 PRO HD2 H 3.54017 0.00784 1 1058 98 98 PRO HD3 H 3.66678 0.00141 1 1059 98 98 PRO C C 177.04401 0.08 1 1060 98 98 PRO CA C 63.06882 0.06136 1 1061 98 98 PRO CB C 32.54676 0.05745 1 1062 98 98 PRO CG C 27.01521 0.04946 1 1063 98 98 PRO CD C 50.18230 0.04769 1 1064 99 99 MET H H 8.65675 0.00578 1 1065 99 99 MET HA H 3.97572 6.42475e-04 1 1066 99 99 MET HB2 H 1.85327 0.00448 1 1067 99 99 MET HB3 H 1.85327 0.00448 1 1068 99 99 MET HG2 H 1.99277 0.08 1 1069 99 99 MET HG3 H 2.13532 0.08 1 1070 99 99 MET HE H 1.89884 0.00184 1 1071 99 99 MET C C 174.55535 0.08 1 1072 99 99 MET CA C 55.79149 0.05150 1 1073 99 99 MET CB C 35.30471 0.10139 1 1074 99 99 MET CG C 32.19643 0.08 1 1075 99 99 MET CE C 16.97413 0.02563 1 1076 99 99 MET N N 121.16264 0.02606 1 1077 100 100 VAL H H 8.37448 0.00822 1 1078 100 100 VAL HA H 4.45784 7.74354e-04 1 1079 100 100 VAL HB H 1.96545 0.00305 1 1080 100 100 VAL HG1 H 0.90531 0.08 1 1081 100 100 VAL HG2 H 0.90531 0.08 1 1082 100 100 VAL C C 175.84699 0.08 1 1083 100 100 VAL CA C 61.67058 0.02693 1 1084 100 100 VAL CB C 33.37496 0.11145 1 1085 100 100 VAL CG1 C 20.92095 0.01454 1 1086 100 100 VAL CG2 C 20.92095 0.01454 1 1087 100 100 VAL N N 122.20262 0.08714 1 1088 101 101 GLU H H 8.64556 0.00360 1 1089 101 101 GLU HA H 4.52834 0.00614 1 1090 101 101 GLU HB2 H 2.06453 0.00250 1 1091 101 101 GLU HB3 H 2.06453 0.00250 1 1092 101 101 GLU HG2 H 2.07675 0.00267 1 1093 101 101 GLU HG3 H 2.32053 0.00186 1 1094 101 101 GLU C C 177.69371 0.08 1 1095 101 101 GLU CA C 56.40996 0.02995 1 1096 101 101 GLU CB C 30.88039 0.08452 1 1097 101 101 GLU CG C 36.39298 0.05470 1 1098 101 101 GLU N N 125.36605 0.08092 1 1099 102 102 THR H H 8.36256 0.00302 1 1100 102 102 THR HA H 4.07744 0.03316 1 1101 102 102 THR HB H 4.09374 0.03085 1 1102 102 102 THR HG2 H 1.22325 0.00112 1 1103 102 102 THR C C 175.28778 0.08 1 1104 102 102 THR CA C 64.82997 0.15407 1 1105 102 102 THR CB C 69.16331 0.03242 1 1106 102 102 THR CG2 C 21.81863 0.02559 1 1107 102 102 THR N N 115.59864 0.12827 1 1108 103 103 LEU H H 8.20206 0.00420 1 1109 103 103 LEU HA H 4.28964 0.00310 1 1110 103 103 LEU HB2 H 1.65975 0.00224 1 1111 103 103 LEU HB3 H 1.89016 0.01308 1 1112 103 103 LEU HG H 1.63647 0.00598 1 1113 103 103 LEU HD1 H 0.90662 0.00602 1 1114 103 103 LEU HD2 H 0.85422 0.00448 1 1115 103 103 LEU C C 178.15221 0.08 1 1116 103 103 LEU CA C 55.83800 0.06567 1 1117 103 103 LEU CB C 41.03726 0.03769 1 1118 103 103 LEU CG C 27.15186 0.08984 1 1119 103 103 LEU CD1 C 25.15305 0.01740 1 1120 103 103 LEU CD2 C 22.96013 0.01741 1 1121 103 103 LEU N N 119.93242 0.01968 1 1122 104 104 GLY H H 8.21485 0.00372 1 1123 104 104 GLY HA2 H 3.61816 0.00906 1 1124 104 104 GLY HA3 H 4.25014 0.00840 1 1125 104 104 GLY C C 174.42284 0.08 1 1126 104 104 GLY CA C 45.47735 0.02322 1 1127 104 104 GLY N N 107.60125 0.02941 1 1128 105 105 THR H H 7.83100 0.01231 1 1129 105 105 THR HA H 4.27140 0.01038 1 1130 105 105 THR HB H 4.09471 0.00461 1 1131 105 105 THR HG2 H 1.12874 0.00327 1 1132 105 105 THR C C 173.00375 0.08 1 1133 105 105 THR CA C 62.49567 0.03103 1 1134 105 105 THR CB C 69.56851 0.04849 1 1135 105 105 THR CG2 C 21.98055 0.01541 1 1136 105 105 THR N N 115.85472 0.05711 1 1137 106 106 VAL H H 8.40693 0.00497 1 1138 106 106 VAL HA H 4.50678 0.00281 1 1139 106 106 VAL HB H 1.95806 0.00567 1 1140 106 106 VAL HG1 H 0.85456 0.02001 1 1141 106 106 VAL HG2 H 0.88128 0.08 1 1142 106 106 VAL C C 175.81276 0.08 1 1143 106 106 VAL CA C 61.77182 0.03981 1 1144 106 106 VAL CB C 33.16041 0.03532 1 1145 106 106 VAL CG1 C 21.54262 0.05055 1 1146 106 106 VAL CG2 C 21.00328 0.01997 1 1147 106 106 VAL N N 123.48758 0.03998 1 1148 107 107 LEU H H 8.95171 0.00960 1 1149 107 107 LEU HA H 4.45208 0.00398 1 1150 107 107 LEU HB2 H 1.20568 0.00595 1 1151 107 107 LEU HB3 H 1.55476 0.01481 1 1152 107 107 LEU HG H 1.36410 0.00733 1 1153 107 107 LEU HD1 H 0.62653 0.00480 1 1154 107 107 LEU HD2 H 0.61540 0.00501 1 1155 107 107 LEU C C 174.46649 0.08 1 1156 107 107 LEU CA C 53.53853 0.04623 1 1157 107 107 LEU CB C 42.61539 0.11426 1 1158 107 107 LEU CG C 26.67106 0.08890 1 1159 107 107 LEU CD1 C 25.23698 0.04048 1 1160 107 107 LEU CD2 C 24.38692 0.03194 1 1161 107 107 LEU N N 128.75885 0.02504 1 1162 108 108 GLN H H 7.88479 0.00205 1 1163 108 108 GLN HA H 4.42350 0.00806 1 1164 108 108 GLN HB2 H 1.78710 0.00528 1 1165 108 108 GLN HB3 H 1.78710 0.00528 1 1166 108 108 GLN HG2 H 2.11622 0.00243 1 1167 108 108 GLN HG3 H 2.11622 0.00243 1 1168 108 108 GLN HE21 H 6.65920 0.08 1 1169 108 108 GLN HE22 H 7.42456 0.08 1 1170 108 108 GLN C C 174.34955 0.08 1 1171 108 108 GLN CA C 54.98898 0.08030 1 1172 108 108 GLN CB C 30.86890 0.04263 1 1173 108 108 GLN CG C 33.97550 0.03262 1 1174 108 108 GLN N N 122.37939 0.01210 1 1175 108 108 GLN NE2 N 111.85606 0.00585 1 1176 109 109 LEU H H 8.52237 0.01481 1 1177 109 109 LEU HA H 4.12682 0.00922 1 1178 109 109 LEU HB2 H 0.45289 0.00552 1 1179 109 109 LEU HB3 H 1.28299 0.00238 1 1180 109 109 LEU HG H 1.22671 0.00354 1 1181 109 109 LEU HD1 H 0.03626 0.00680 1 1182 109 109 LEU HD2 H 0.08021 0.00428 1 1183 109 109 LEU C C 176.52820 0.08 1 1184 109 109 LEU CA C 54.20845 0.05390 1 1185 109 109 LEU CB C 40.34824 0.03244 1 1186 109 109 LEU CG C 26.55964 0.01649 1 1187 109 109 LEU CD1 C 24.74351 0.06674 1 1188 109 109 LEU CD2 C 23.30447 0.04886 1 1189 109 109 LEU N N 124.00456 0.02882 1 1190 110 110 LYS H H 9.18369 0.01245 1 1191 110 110 LYS HA H 4.48518 0.00743 1 1192 110 110 LYS HB2 H 1.64248 0.00251 1 1193 110 110 LYS HB3 H 1.89045 0.00459 1 1194 110 110 LYS HG2 H 1.31758 0.00175 1 1195 110 110 LYS HG3 H 1.39269 8.61535e-04 1 1196 110 110 LYS HD2 H 1.71270 0.00229 1 1197 110 110 LYS HD3 H 1.71270 0.00229 1 1198 110 110 LYS C C 176.01170 0.08 1 1199 110 110 LYS CA C 57.21041 0.08569 1 1200 110 110 LYS CB C 33.28196 0.04856 1 1201 110 110 LYS CG C 25.15560 0.02943 1 1202 110 110 LYS CD C 28.59517 0.07487 1 1203 110 110 LYS CE C 41.92898 0.00746 1 1204 110 110 LYS N N 122.35393 0.03437 1 1205 111 111 GLN H H 7.50951 0.00572 1 1206 111 111 GLN HA H 4.92835 7.82169e-04 1 1207 111 111 GLN HB2 H 1.90163 0.00166 1 1208 111 111 GLN HB3 H 2.30841 0.00554 1 1209 111 111 GLN HG2 H 2.29934 0.00653 1 1210 111 111 GLN HG3 H 2.29934 0.00653 1 1211 111 111 GLN HE21 H 6.66049 0.00475 1 1212 111 111 GLN HE22 H 7.32832 0.00162 1 1213 111 111 GLN CA C 53.34138 0.02209 1 1214 111 111 GLN CB C 28.95932 0.04737 1 1215 111 111 GLN CG C 32.32340 0.08831 1 1216 111 111 GLN N N 115.31728 0.03591 1 1217 111 111 GLN NE2 N 112.44831 0.00769 1 1218 112 112 PRO HA H 3.16450 0.00634 1 1219 112 112 PRO HB2 H 1.69937 1.91542e-05 1 1220 112 112 PRO HB3 H 1.77738 1.01053e-04 1 1221 112 112 PRO HG2 H 2.03845 0.00562 1 1222 112 112 PRO HG3 H 2.12002 0.00366 1 1223 112 112 PRO HD2 H 3.62565 0.00712 1 1224 112 112 PRO HD3 H 3.81268 0.00397 1 1225 112 112 PRO C C 176.61375 0.08 1 1226 112 112 PRO CA C 61.54971 0.03844 1 1227 112 112 PRO CB C 32.91627 0.06105 1 1228 112 112 PRO CG C 27.09962 0.03399 1 1229 112 112 PRO CD C 50.42640 0.03172 1 1230 113 113 LEU H H 8.60590 0.00459 1 1231 113 113 LEU HA H 4.54304 0.00410 1 1232 113 113 LEU HB2 H 1.02273 0.00263 1 1233 113 113 LEU HB3 H 1.77195 0.00212 1 1234 113 113 LEU HG H 1.46395 0.00417 1 1235 113 113 LEU HD1 H 0.74786 0.00390 1 1236 113 113 LEU HD2 H 0.70890 0.00370 1 1237 113 113 LEU C C 175.50570 0.08 1 1238 113 113 LEU CA C 53.82339 0.05556 1 1239 113 113 LEU CB C 41.67976 0.06326 1 1240 113 113 LEU CG C 28.10009 0.08683 1 1241 113 113 LEU CD1 C 25.14451 0.03502 1 1242 113 113 LEU CD2 C 26.14023 0.06781 1 1243 113 113 LEU N N 125.66928 0.02391 1 1244 114 114 ASN H H 8.53884 0.00574 1 1245 114 114 ASN HA H 4.88598 0.00121 1 1246 114 114 ASN HB2 H 2.59286 0.00289 1 1247 114 114 ASN HB3 H 2.62427 0.00265 1 1248 114 114 ASN HD21 H 6.53358 0.00375 1 1249 114 114 ASN HD22 H 7.36444 0.00399 1 1250 114 114 ASN C C 176.98002 0.08 1 1251 114 114 ASN CA C 52.87761 0.02149 1 1252 114 114 ASN CB C 39.48597 0.11969 1 1253 114 114 ASN N N 125.22260 0.01575 1 1254 114 114 ASN ND2 N 109.63665 0.00684 1 1255 115 115 THR H H 8.51712 0.00423 1 1256 115 115 THR HA H 3.92548 0.00302 1 1257 115 115 THR HB H 3.62032 0.00398 1 1258 115 115 THR HG2 H 0.72311 0.00107 1 1259 115 115 THR C C 174.41764 0.08 1 1260 115 115 THR CA C 61.39322 0.05139 1 1261 115 115 THR CB C 69.48182 0.04493 1 1262 115 115 THR CG2 C 20.76661 0.07058 1 1263 115 115 THR N N 113.94809 0.01421 1 1264 116 116 THR H H 8.24444 0.00352 1 1265 116 116 THR HA H 4.29824 0.00624 1 1266 116 116 THR HB H 4.24301 0.00364 1 1267 116 116 THR HG2 H 1.16376 0.08 1 1268 116 116 THR C C 174.48653 0.08 1 1269 116 116 THR CA C 61.72269 0.03901 1 1270 116 116 THR CB C 69.52493 0.02558 1 1271 116 116 THR CG2 C 21.85772 0.17611 1 1272 116 116 THR N N 115.14560 0.01364 1 1273 117 117 ARG H H 8.17035 0.00578 1 1274 117 117 ARG HA H 4.31414 0.00292 1 1275 117 117 ARG HB2 H 1.68960 0.00512 1 1276 117 117 ARG HB3 H 1.79400 0.00418 1 1277 117 117 ARG HG2 H 1.56226 0.00460 1 1278 117 117 ARG HG3 H 1.65891 0.00465 1 1279 117 117 ARG HD2 H 3.14405 0.00255 1 1280 117 117 ARG HD3 H 3.14405 0.00255 1 1281 117 117 ARG C C 175.01895 0.08 1 1282 117 117 ARG CA C 56.23489 0.07562 1 1283 117 117 ARG CB C 30.85081 0.04956 1 1284 117 117 ARG CG C 26.89760 0.07305 1 1285 117 117 ARG CD C 43.34790 0.06624 1 1286 117 117 ARG N N 124.43022 0.01187 1 1287 118 118 ILE H H 7.76361 0.00396 1 1288 118 118 ILE HA H 4.01883 0.00269 1 1289 118 118 ILE HB H 1.76887 0.00406 1 1290 118 118 ILE HG12 H 1.07809 0.00381 1 1291 118 118 ILE HG13 H 1.36112 0.00527 1 1292 118 118 ILE HG2 H 0.83777 0.00375 1 1293 118 118 ILE HD1 H 0.81886 0.00385 1 1294 118 118 ILE CA C 62.87048 0.04512 1 1295 118 118 ILE CB C 39.55738 0.04967 1 1296 118 118 ILE CG1 C 27.23494 0.04547 1 1297 118 118 ILE CG2 C 18.00049 0.02589 1 1298 118 118 ILE CD1 C 13.46508 0.03618 1 1299 118 118 ILE N N 126.95315 0.01189 1 stop_ save_