data_19172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PTPN11 C-SH2 domain free form ; _BMRB_accession_number 19172 _BMRB_flat_file_name bmr19172.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" 687 "13C chemical shifts" 507 "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 19173 'PTPN11 C-SH2 bound' 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 free' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C-SH2 $PTPN11_C-SH2_free 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_free _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PTPN11_C-SH2_free _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 19173 PTPN11_C-SH2_bound 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_ #################### # 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_free 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_free '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_free . mM 0.7 1 '[U-98% 13C; U-98% 15N]' D2O 7 % . . 'natural abundance' H2O 93 % . . '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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_HBCBCGCDHD_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_13 _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 'ionic strength' 0 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' HBCBCGCDHD HBCBCGCDCEHE '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 4.65641 0.00108 1 2 3 3 HIS HB2 H 3.07322 0.00159 1 3 3 3 HIS HB3 H 3.14060 0.00138 1 4 3 3 HIS HD2 H 7.05138 0.08 1 5 3 3 HIS C C 175.28853 0.08 1 6 3 3 HIS CA C 56.20639 0.04252 1 7 3 3 HIS CB C 30.16201 0.06711 1 8 3 3 HIS CD2 C 119.90796 0.08 1 9 4 4 MET H H 8.36343 0.00993 1 10 4 4 MET HA H 4.30056 0.00241 1 11 4 4 MET HB2 H 1.75849 1.45723e-04 1 12 4 4 MET HB3 H 1.82835 1.71256e-04 1 13 4 4 MET HG2 H 2.27785 4.07983e-04 1 14 4 4 MET HG3 H 2.27785 4.07983e-04 1 15 4 4 MET HE H 1.38477 0.00111 1 16 4 4 MET C C 175.90344 0.08 1 17 4 4 MET CA C 55.98334 0.02106 1 18 4 4 MET CB C 32.40644 0.05124 1 19 4 4 MET CG C 31.70459 0.00204 1 20 4 4 MET CE C 16.54837 0.07322 1 21 4 4 MET N N 121.97587 0.00702 1 22 5 5 THR H H 7.78956 0.00207 1 23 5 5 THR HA H 4.18484 0.00159 1 24 5 5 THR HB H 3.92042 0.00260 1 25 5 5 THR HG2 H 0.82371 1.40934e-04 1 26 5 5 THR C C 173.78847 0.08 1 27 5 5 THR CA C 61.84447 0.06416 1 28 5 5 THR CB C 68.89583 0.04094 1 29 5 5 THR CG2 C 21.07826 5.42154e-04 1 30 5 5 THR N N 114.33902 0.02764 1 31 6 6 SER H H 8.17681 0.00273 1 32 6 6 SER HA H 4.37193 0.00279 1 33 6 6 SER HB2 H 3.75080 0.00702 1 34 6 6 SER HB3 H 3.84449 0.01198 1 35 6 6 SER C C 174.48625 0.08 1 36 6 6 SER CA C 58.22988 0.07461 1 37 6 6 SER CB C 63.84664 0.06060 1 38 6 6 SER N N 118.25611 0.01761 1 39 7 7 GLU H H 7.83462 0.00677 1 40 7 7 GLU HA H 3.98403 0.00533 1 41 7 7 GLU HB2 H 0.44082 0.00809 1 42 7 7 GLU HB3 H 0.53641 0.00294 1 43 7 7 GLU HG2 H 1.93701 0.00285 1 44 7 7 GLU HG3 H 2.00314 0.00386 1 45 7 7 GLU C C 178.09817 0.08 1 46 7 7 GLU CA C 55.98136 0.08396 1 47 7 7 GLU CB C 28.20654 0.16969 1 48 7 7 GLU CG C 35.62373 0.12065 1 49 7 7 GLU N N 122.19229 0.01598 1 50 8 8 ARG H H 8.80720 0.00279 1 51 8 8 ARG HA H 4.02549 0.00594 1 52 8 8 ARG HB2 H 1.54891 0.00822 1 53 8 8 ARG HB3 H 1.88634 0.00359 1 54 8 8 ARG HG2 H 1.73222 0.01043 1 55 8 8 ARG HG3 H 1.73222 0.01043 1 56 8 8 ARG HD2 H 3.12466 0.00212 1 57 8 8 ARG HD3 H 3.12466 0.00212 1 58 8 8 ARG C C 174.91604 0.08 1 59 8 8 ARG CA C 57.70373 0.06480 1 60 8 8 ARG CB C 29.73614 0.13289 1 61 8 8 ARG CG C 27.50544 0.14650 1 62 8 8 ARG CD C 43.21374 0.16765 1 63 8 8 ARG N N 120.45722 0.01439 1 64 9 9 TRP H H 6.32063 0.00199 1 65 9 9 TRP HA H 4.93855 0.00402 1 66 9 9 TRP HB2 H 3.01239 0.00776 1 67 9 9 TRP HB3 H 3.75075 0.00430 1 68 9 9 TRP HD1 H 7.45482 0.00270 1 69 9 9 TRP HE1 H 10.84215 0.00294 1 70 9 9 TRP HE3 H 6.67810 0.00307 1 71 9 9 TRP HZ2 H 7.53874 0.00171 1 72 9 9 TRP HZ3 H 7.41855 0.00281 1 73 9 9 TRP HH2 H 6.68380 0.00181 1 74 9 9 TRP C C 176.06612 0.08 1 75 9 9 TRP CA C 54.46059 0.07329 1 76 9 9 TRP CB C 29.61671 0.14789 1 77 9 9 TRP CD1 C 129.67368 0.05861 1 78 9 9 TRP CE3 C 121.37735 0.02407 1 79 9 9 TRP CZ2 C 115.35363 0.07950 1 80 9 9 TRP CZ3 C 120.39903 0.09451 1 81 9 9 TRP CH2 C 124.20881 0.07433 1 82 9 9 TRP N N 109.89139 0.00485 1 83 9 9 TRP NE1 N 132.32988 0.01373 1 84 10 10 PHE H H 7.73796 0.00169 1 85 10 10 PHE HA H 5.48169 0.00267 1 86 10 10 PHE HB2 H 2.53675 0.00653 1 87 10 10 PHE HB3 H 3.03558 0.00438 1 88 10 10 PHE HD1 H 7.18171 0.00336 1 89 10 10 PHE HD2 H 7.18171 0.00336 1 90 10 10 PHE HE1 H 7.39855 0.00319 1 91 10 10 PHE HE2 H 7.39855 0.00319 1 92 10 10 PHE HZ H 7.76287 0.00300 1 93 10 10 PHE C C 175.07367 0.08 1 94 10 10 PHE CA C 57.50685 0.06649 1 95 10 10 PHE CB C 38.92440 0.03729 1 96 10 10 PHE CD1 C 132.36187 0.03196 1 97 10 10 PHE CD2 C 132.36187 0.03196 1 98 10 10 PHE CE1 C 132.87691 0.02657 1 99 10 10 PHE CE2 C 132.87691 0.02657 1 100 10 10 PHE CZ C 131.81206 0.08 1 101 10 10 PHE N N 123.74489 0.00640 1 102 11 11 HIS H H 9.16805 0.00253 1 103 11 11 HIS HA H 4.21443 0.00309 1 104 11 11 HIS HB2 H 2.54038 0.00839 1 105 11 11 HIS HB3 H 3.27598 0.00213 1 106 11 11 HIS HD2 H 7.40000 0.00214 1 107 11 11 HIS HE1 H 7.25650 0.00609 1 108 11 11 HIS C C 175.20490 0.08 1 109 11 11 HIS CA C 56.70341 0.18416 1 110 11 11 HIS CB C 33.88581 0.13289 1 111 11 11 HIS CD2 C 117.70666 0.06879 1 112 11 11 HIS CE1 C 135.61068 0.02464 1 113 11 11 HIS N N 126.11693 0.01119 1 114 12 12 GLY H H 5.33867 0.00398 1 115 12 12 GLY HA2 H 3.34467 0.00721 1 116 12 12 GLY HA3 H 3.74561 0.00533 1 117 12 12 GLY C C 173.81309 0.08 1 118 12 12 GLY CA C 47.73328 0.12622 1 119 12 12 GLY N N 104.14548 0.01043 1 120 13 13 HIS H H 8.80702 0.00638 1 121 13 13 HIS HA H 4.58701 0.00455 1 122 13 13 HIS HB2 H 3.07524 0.00316 1 123 13 13 HIS HB3 H 3.30549 0.01015 1 124 13 13 HIS HD2 H 7.18032 0.00136 1 125 13 13 HIS C C 172.80408 0.08 1 126 13 13 HIS CA C 56.27440 0.07701 1 127 13 13 HIS CB C 27.78831 0.12102 1 128 13 13 HIS CD2 C 120.41360 0.00158 1 129 13 13 HIS N N 126.87769 0.02456 1 130 14 14 LEU H H 7.76810 0.00439 1 131 14 14 LEU HA H 4.34609 0.00208 1 132 14 14 LEU HB2 H 1.37290 0.00430 1 133 14 14 LEU HB3 H 1.42536 0.01317 1 134 14 14 LEU HG H 1.71630 0.00568 1 135 14 14 LEU HD1 H 0.96154 0.00261 1 136 14 14 LEU HD2 H 0.66313 0.00228 1 137 14 14 LEU C C 174.92105 0.08 1 138 14 14 LEU CA C 54.80475 0.09268 1 139 14 14 LEU CB C 45.18918 0.02699 1 140 14 14 LEU CG C 26.44999 0.00199 1 141 14 14 LEU CD1 C 25.08648 0.10181 1 142 14 14 LEU CD2 C 26.95571 0.12831 1 143 14 14 LEU N N 129.89215 0.02736 1 144 15 15 SER H H 8.85897 0.00195 1 145 15 15 SER HA H 4.43831 0.00359 1 146 15 15 SER HB2 H 3.96634 0.00747 1 147 15 15 SER HB3 H 4.26194 0.00393 1 148 15 15 SER C C 175.49368 0.08 1 149 15 15 SER CA C 57.61741 0.13709 1 150 15 15 SER CB C 65.55448 0.05756 1 151 15 15 SER N N 123.14196 0.01921 1 152 16 16 GLY H H 9.86705 0.01142 1 153 16 16 GLY HA2 H 3.36032 0.00482 1 154 16 16 GLY HA3 H 3.77557 0.00131 1 155 16 16 GLY C C 176.48360 0.08 1 156 16 16 GLY CA C 47.84373 0.17120 1 157 16 16 GLY N N 111.50493 0.02005 1 158 17 17 LYS H H 8.19854 0.00123 1 159 17 17 LYS HA H 4.03501 0.00172 1 160 17 17 LYS HB2 H 1.71304 0.00278 1 161 17 17 LYS HB3 H 1.79125 0.00150 1 162 17 17 LYS HG2 H 1.42018 0.00143 1 163 17 17 LYS HG3 H 1.48882 9.58195e-04 1 164 17 17 LYS HD2 H 1.65676 3.60480e-04 1 165 17 17 LYS HD3 H 1.65676 3.60480e-04 1 166 17 17 LYS HE2 H 2.96668 3.38425e-04 1 167 17 17 LYS HE3 H 2.96668 3.38425e-04 1 168 17 17 LYS C C 180.08531 0.08 1 169 17 17 LYS CA C 58.84761 0.06182 1 170 17 17 LYS CB C 32.27105 0.02717 1 171 17 17 LYS CG C 24.78980 0.00388 1 172 17 17 LYS CD C 28.71909 0.01881 1 173 17 17 LYS CE C 42.02828 0.00554 1 174 17 17 LYS N N 120.63149 0.01168 1 175 18 18 GLU H H 7.80182 0.00249 1 176 18 18 GLU HA H 3.97437 0.00335 1 177 18 18 GLU HB2 H 1.97966 0.00347 1 178 18 18 GLU HB3 H 2.15192 0.00636 1 179 18 18 GLU HG2 H 2.22302 0.00654 1 180 18 18 GLU HG3 H 2.27818 0.00303 1 181 18 18 GLU C C 179.58418 0.08 1 182 18 18 GLU CA C 59.08597 0.07767 1 183 18 18 GLU CB C 29.87345 0.13992 1 184 18 18 GLU CG C 37.41378 0.13351 1 185 18 18 GLU N N 120.61700 0.01329 1 186 19 19 ALA H H 8.78974 0.00436 1 187 19 19 ALA HA H 3.86203 0.00255 1 188 19 19 ALA HB H 1.43921 0.00171 1 189 19 19 ALA C C 178.96524 0.08 1 190 19 19 ALA CA C 55.29175 0.06468 1 191 19 19 ALA CB C 18.49925 0.13711 1 192 19 19 ALA N N 122.27858 0.04163 1 193 20 20 GLU H H 8.60119 0.00279 1 194 20 20 GLU HA H 3.78954 0.00122 1 195 20 20 GLU HB2 H 2.11775 0.00579 1 196 20 20 GLU HB3 H 2.22821 0.00658 1 197 20 20 GLU HG2 H 2.62515 0.00420 1 198 20 20 GLU HG3 H 2.62515 0.00420 1 199 20 20 GLU C C 178.87349 0.08 1 200 20 20 GLU CA C 60.15261 0.07951 1 201 20 20 GLU CB C 28.82481 0.11794 1 202 20 20 GLU CG C 36.80312 0.13425 1 203 20 20 GLU N N 116.86618 0.01921 1 204 21 21 LYS H H 7.79922 0.00141 1 205 21 21 LYS HA H 4.00204 0.00595 1 206 21 21 LYS HB2 H 1.84783 3.01552e-04 1 207 21 21 LYS HB3 H 1.92814 1.06898e-04 1 208 21 21 LYS HG2 H 1.28598 0.00782 1 209 21 21 LYS HG3 H 1.44963 0.00162 1 210 21 21 LYS HD2 H 1.65484 6.61793e-04 1 211 21 21 LYS HD3 H 1.65484 6.61793e-04 1 212 21 21 LYS HE2 H 2.96201 3.27119e-04 1 213 21 21 LYS HE3 H 2.96201 3.27119e-04 1 214 21 21 LYS C C 178.07374 0.08 1 215 21 21 LYS CA C 60.13956 0.07624 1 216 21 21 LYS CB C 32.52310 0.01928 1 217 21 21 LYS CG C 24.62433 0.02579 1 218 21 21 LYS CD C 29.48532 0.01215 1 219 21 21 LYS CE C 42.08876 2.29690e-04 1 220 21 21 LYS N N 122.63062 0.00994 1 221 22 22 LEU H H 7.93387 0.00222 1 222 22 22 LEU HA H 4.05090 0.00405 1 223 22 22 LEU HB2 H 1.31970 0.00205 1 224 22 22 LEU HB3 H 1.64970 0.00447 1 225 22 22 LEU HG H 1.64512 0.00311 1 226 22 22 LEU HD1 H 0.84347 0.00943 1 227 22 22 LEU HD2 H 0.82991 0.00519 1 228 22 22 LEU C C 179.51858 0.08 1 229 22 22 LEU CA C 58.27205 0.06506 1 230 22 22 LEU CB C 42.86295 0.05857 1 231 22 22 LEU CG C 27.11524 0.14168 1 232 22 22 LEU CD1 C 25.41842 0.11417 1 233 22 22 LEU CD2 C 23.70835 0.01981 1 234 22 22 LEU N N 118.95857 0.01562 1 235 23 23 LEU H H 8.39549 0.00327 1 236 23 23 LEU HA H 3.64373 0.00273 1 237 23 23 LEU HB2 H 0.99503 0.00502 1 238 23 23 LEU HB3 H 1.81340 0.00232 1 239 23 23 LEU HG H 1.50561 0.00654 1 240 23 23 LEU HD1 H 0.53517 0.00209 1 241 23 23 LEU HD2 H 0.58520 0.00314 1 242 23 23 LEU C C 179.66177 0.08 1 243 23 23 LEU CA C 57.90542 0.07884 1 244 23 23 LEU CB C 42.48505 0.10532 1 245 23 23 LEU CG C 28.05934 0.11039 1 246 23 23 LEU CD1 C 26.56558 0.02259 1 247 23 23 LEU CD2 C 23.70716 0.03459 1 248 23 23 LEU N N 116.42205 0.00757 1 249 24 24 THR H H 8.16131 0.00209 1 250 24 24 THR HA H 3.80872 0.00333 1 251 24 24 THR HB H 4.27104 0.00398 1 252 24 24 THR HG2 H 1.16857 7.40272e-04 1 253 24 24 THR C C 175.16954 0.08 1 254 24 24 THR CA C 66.35300 0.07055 1 255 24 24 THR CB C 68.87971 0.06690 1 256 24 24 THR CG2 C 20.94613 0.00247 1 257 24 24 THR N N 115.15711 0.01845 1 258 25 25 GLU H H 8.23537 0.00153 1 259 25 25 GLU HA H 4.17268 0.00228 1 260 25 25 GLU HB2 H 1.98572 0.00892 1 261 25 25 GLU HB3 H 2.10712 0.01105 1 262 25 25 GLU HG2 H 2.20847 0.00426 1 263 25 25 GLU HG3 H 2.52231 0.00453 1 264 25 25 GLU C C 178.65745 0.08 1 265 25 25 GLU CA C 59.05033 0.07926 1 266 25 25 GLU CB C 30.69347 0.15280 1 267 25 25 GLU CG C 36.91862 0.16270 1 268 25 25 GLU N N 119.29759 0.01455 1 269 26 26 LYS H H 8.27482 0.00228 1 270 26 26 LYS HA H 4.64694 0.00486 1 271 26 26 LYS HB2 H 1.85341 0.00360 1 272 26 26 LYS HB3 H 1.95914 0.00780 1 273 26 26 LYS HG2 H 1.40569 1.74701e-04 1 274 26 26 LYS HG3 H 1.49761 2.24554e-04 1 275 26 26 LYS HD2 H 1.63584 0.00338 1 276 26 26 LYS HD3 H 1.66353 2.74764e-04 1 277 26 26 LYS HE2 H 2.95766 1.08659e-04 1 278 26 26 LYS HE3 H 2.95766 1.08659e-04 1 279 26 26 LYS C C 177.17170 0.08 1 280 26 26 LYS CA C 55.51957 0.15041 1 281 26 26 LYS CB C 34.55497 0.13842 1 282 26 26 LYS CG C 25.05891 0.00625 1 283 26 26 LYS CD C 28.92974 0.00279 1 284 26 26 LYS CE C 42.21021 0.00117 1 285 26 26 LYS N N 113.61834 0.00969 1 286 27 27 GLY H H 7.14893 0.00222 1 287 27 27 GLY HA2 H 3.69069 0.00421 1 288 27 27 GLY HA3 H 4.32071 0.00249 1 289 27 27 GLY C C 170.99657 0.08 . 290 27 27 GLY CA C 43.88179 0.01648 1 291 27 27 GLY N N 106.72526 0.01345 1 292 28 28 LYS H H 8.47076 0.00193 1 293 28 28 LYS HA H 4.57998 0.00306 1 294 28 28 LYS HB2 H 1.66996 0.00479 1 295 28 28 LYS HB3 H 2.01180 0.00299 1 296 28 28 LYS HG2 H 1.29641 8.01390e-04 1 297 28 28 LYS HG3 H 1.34813 0.00104 1 298 28 28 LYS HD2 H 1.63675 3.88677e-04 1 299 28 28 LYS HD3 H 1.63675 3.88677e-04 1 300 28 28 LYS HE2 H 2.91715 0.00106 1 301 28 28 LYS HE3 H 2.91715 0.00106 1 302 28 28 LYS C C 175.41207 0.08 1 303 28 28 LYS CA C 53.98339 0.03065 1 304 28 28 LYS CB C 35.73213 0.03656 1 305 28 28 LYS CG C 24.18687 0.03317 1 306 28 28 LYS CD C 29.00469 0.00398 1 307 28 28 LYS CE C 42.21072 0.00138 1 308 28 28 LYS N N 116.05737 0.01154 1 309 29 29 HIS H H 9.05419 0.00432 1 310 29 29 HIS HA H 4.02934 0.00492 1 311 29 29 HIS HB2 H 2.96436 0.00571 1 312 29 29 HIS HB3 H 3.05397 0.00866 1 313 29 29 HIS HD2 H 6.87190 0.00175 1 314 29 29 HIS C C 177.75546 0.08 1 315 29 29 HIS CA C 60.57655 0.18901 1 316 29 29 HIS CB C 30.65485 0.20426 1 317 29 29 HIS CD2 C 118.23579 0.08 1 318 29 29 HIS N N 121.18632 0.01997 1 319 30 30 GLY H H 8.66508 0.00356 1 320 30 30 GLY HA2 H 3.64852 0.00621 1 321 30 30 GLY HA3 H 3.90911 0.00621 1 322 30 30 GLY C C 175.35814 0.08 1 323 30 30 GLY CA C 45.41796 0.14924 1 324 30 30 GLY N N 116.13860 0.00999 1 325 31 31 SER H H 8.75076 0.00219 1 326 31 31 SER HA H 5.87569 0.00204 1 327 31 31 SER HB2 H 3.77363 0.00286 1 328 31 31 SER HB3 H 3.91137 0.00468 1 329 31 31 SER C C 172.97411 0.08 1 330 31 31 SER CA C 60.38932 0.06919 1 331 31 31 SER CB C 63.56601 0.15494 1 332 31 31 SER N N 120.69314 0.01130 1 333 32 32 PHE H H 7.52436 0.00230 1 334 32 32 PHE HA H 5.99805 0.00252 1 335 32 32 PHE HB2 H 2.68229 0.00286 1 336 32 32 PHE HB3 H 2.84689 0.00255 1 337 32 32 PHE HE1 H 6.54912 0.08 1 338 32 32 PHE HE2 H 6.54912 0.08 1 339 32 32 PHE HZ H 6.67736 0.00358 1 340 32 32 PHE C C 171.11183 0.08 1 341 32 32 PHE CA C 55.22820 0.07952 1 342 32 32 PHE CB C 44.62738 0.06820 1 343 32 32 PHE CZ C 129.14121 0.19273 1 344 32 32 PHE N N 116.43128 0.01719 1 345 33 33 LEU H H 9.04158 0.00155 1 346 33 33 LEU HA H 5.01546 0.00443 1 347 33 33 LEU HB2 H 1.80425 0.00803 1 348 33 33 LEU HB3 H 1.95526 0.00570 1 349 33 33 LEU HG H 1.64686 0.01033 1 350 33 33 LEU HD1 H 0.56927 0.00171 1 351 33 33 LEU HD2 H 0.14194 0.00279 1 352 33 33 LEU C C 174.48899 0.08 1 353 33 33 LEU CA C 54.29922 0.15544 1 354 33 33 LEU CB C 44.85516 0.14323 1 355 33 33 LEU CG C 25.09108 0.08669 1 356 33 33 LEU CD1 C 25.19251 0.14137 1 357 33 33 LEU CD2 C 26.93805 0.01850 1 358 33 33 LEU N N 115.23528 0.01186 1 359 34 34 VAL H H 9.34397 0.00230 1 360 34 34 VAL HA H 5.70291 0.00258 1 361 34 34 VAL HB H 2.39953 0.00967 1 362 34 34 VAL HG1 H 1.32277 0.00145 1 363 34 34 VAL HG2 H 0.91637 0.00206 1 364 34 34 VAL C C 173.06566 0.08 1 365 34 34 VAL CA C 60.61699 0.05866 1 366 34 34 VAL CB C 34.60427 0.05628 1 367 34 34 VAL CG1 C 22.66897 0.01931 1 368 34 34 VAL CG2 C 23.50295 0.01998 1 369 34 34 VAL N N 120.02143 0.01018 1 370 35 35 ARG H H 9.46462 0.00191 1 371 35 35 ARG HA H 5.00919 0.00343 1 372 35 35 ARG HB2 H 1.27128 0.00700 1 373 35 35 ARG HB3 H 2.25329 0.00582 1 374 35 35 ARG HG2 H 1.53801 0.00344 1 375 35 35 ARG HG3 H 1.53801 0.00344 1 376 35 35 ARG HD2 H 2.37029 0.00736 1 377 35 35 ARG HD3 H 3.38063 0.00570 1 378 35 35 ARG C C 174.41970 0.08 1 379 35 35 ARG CA C 53.22998 0.14583 1 380 35 35 ARG CB C 34.32403 0.14073 1 381 35 35 ARG CG C 25.80007 0.15076 1 382 35 35 ARG CD C 43.23344 0.15714 1 383 35 35 ARG N N 123.88471 0.01086 1 384 36 36 GLU H H 8.65926 0.00197 1 385 36 36 GLU HA H 4.31308 0.00394 1 386 36 36 GLU HB2 H 1.88111 0.00258 1 387 36 36 GLU HB3 H 1.98399 0.00313 1 388 36 36 GLU HG2 H 2.57453 0.00321 1 389 36 36 GLU HG3 H 2.57453 0.00321 1 390 36 36 GLU C C 176.37250 0.08 1 391 36 36 GLU CA C 57.10196 0.11555 1 392 36 36 GLU CB C 30.63912 0.03142 1 393 36 36 GLU CG C 37.01603 0.13034 1 394 36 36 GLU N N 120.68131 0.02349 1 395 37 37 SER H H 7.84150 0.00397 1 396 37 37 SER HA H 4.43405 0.00448 1 397 37 37 SER HB2 H 3.41237 0.00242 1 398 37 37 SER HB3 H 3.71204 0.01111 1 399 37 37 SER C C 176.52023 0.08 1 400 37 37 SER CA C 57.48213 0.11985 1 401 37 37 SER CB C 63.57485 0.13758 1 402 37 37 SER N N 115.34740 0.01522 1 403 38 38 GLN H H 10.55671 0.01602 1 404 38 38 GLN HA H 4.23527 0.00170 1 405 38 38 GLN HB2 H 2.02453 0.00862 1 406 38 38 GLN HB3 H 2.10276 0.00887 1 407 38 38 GLN HG2 H 2.41176 0.00462 1 408 38 38 GLN HG3 H 2.41176 0.00462 1 409 38 38 GLN HE21 H 6.85738 0.00193 1 410 38 38 GLN HE22 H 7.22545 0.00138 1 411 38 38 GLN C C 177.58635 0.08 1 412 38 38 GLN CA C 57.20650 0.03000 1 413 38 38 GLN CB C 28.27382 0.07642 1 414 38 38 GLN CG C 34.86647 0.07982 1 415 38 38 GLN N N 129.09649 0.02284 1 416 38 38 GLN NE2 N 111.44520 0.03269 1 417 39 39 SER H H 9.05160 0.01582 1 418 39 39 SER HA H 4.20913 0.00351 1 419 39 39 SER HB2 H 3.76094 6.15039e-04 1 420 39 39 SER HB3 H 3.85610 0.01249 1 421 39 39 SER C C 175.11727 0.08 1 422 39 39 SER CA C 60.50522 0.07163 1 423 39 39 SER CB C 63.48869 0.03545 1 424 39 39 SER N N 116.31195 0.04112 1 425 40 40 HIS H H 8.21275 0.00696 1 426 40 40 HIS HA H 4.77988 0.02629 1 427 40 40 HIS HB2 H 3.06249 0.00364 1 428 40 40 HIS HB3 H 3.31358 0.00449 1 429 40 40 HIS HD2 H 7.25760 0.00473 1 430 40 40 HIS CA C 53.06550 0.03800 1 431 40 40 HIS CB C 28.84226 0.17625 1 432 40 40 HIS CD2 C 120.28228 0.08 1 433 40 40 HIS N N 123.15479 0.03967 1 434 41 41 PRO HA H 4.28929 0.00410 1 435 41 41 PRO HB2 H 1.84979 0.00436 1 436 41 41 PRO HB3 H 2.27034 0.00499 1 437 41 41 PRO HG2 H 1.85866 0.00265 1 438 41 41 PRO HG3 H 2.04501 0.00400 1 439 41 41 PRO HD2 H 3.31731 0.00217 1 440 41 41 PRO HD3 H 3.46489 0.00271 1 441 41 41 PRO C C 177.87032 0.08 1 442 41 41 PRO CA C 64.31646 0.05191 1 443 41 41 PRO CB C 31.54761 0.06916 1 444 41 41 PRO CG C 27.71926 0.17970 1 445 41 41 PRO CD C 50.19943 0.14753 1 446 42 42 GLY H H 8.94814 0.00271 1 447 42 42 GLY HA2 H 3.47021 0.00644 1 448 42 42 GLY HA3 H 4.41040 0.00272 1 449 42 42 GLY C C 173.14870 0.08 1 450 42 42 GLY CA C 45.16070 0.03419 1 451 42 42 GLY N N 115.82643 0.01986 1 452 43 43 ASP H H 7.95467 0.00364 1 453 43 43 ASP HA H 5.26588 0.00326 1 454 43 43 ASP HB2 H 2.94141 0.00417 1 455 43 43 ASP HB3 H 3.13080 6.83936e-04 1 456 43 43 ASP C C 176.13656 0.08 1 457 43 43 ASP CA C 53.42556 0.10156 1 458 43 43 ASP CB C 42.03744 0.02000 1 459 43 43 ASP N N 119.13021 0.01806 1 460 44 44 PHE H H 9.13635 0.00207 1 461 44 44 PHE HA H 5.30896 0.00250 1 462 44 44 PHE HB2 H 2.76923 0.00492 1 463 44 44 PHE HB3 H 3.23858 0.00256 1 464 44 44 PHE HD1 H 7.23973 0.00270 1 465 44 44 PHE HD2 H 7.23973 0.00270 1 466 44 44 PHE HE1 H 7.58945 0.00142 1 467 44 44 PHE HE2 H 7.58945 0.00142 1 468 44 44 PHE HZ H 7.40595 9.66420e-04 1 469 44 44 PHE C C 173.25708 0.08 1 470 44 44 PHE CA C 57.12764 0.07867 1 471 44 44 PHE CB C 43.71253 0.01689 1 472 44 44 PHE CD1 C 131.41174 0.07150 1 473 44 44 PHE CD2 C 131.41174 0.07150 1 474 44 44 PHE CE1 C 131.09553 0.13506 1 475 44 44 PHE CE2 C 131.09553 0.13506 1 476 44 44 PHE CZ C 130.21271 0.08 1 477 44 44 PHE N N 117.68081 0.01776 1 478 45 45 VAL H H 9.52812 0.00248 1 479 45 45 VAL HA H 4.81538 0.00283 1 480 45 45 VAL HB H 1.69205 0.00241 1 481 45 45 VAL HG1 H 0.99203 0.00214 1 482 45 45 VAL HG2 H 0.95923 0.00264 1 483 45 45 VAL C C 174.26467 0.08 1 484 45 45 VAL CA C 61.39541 0.06471 1 485 45 45 VAL CB C 36.23379 0.09056 1 486 45 45 VAL CG1 C 22.83992 0.12550 1 487 45 45 VAL CG2 C 21.47378 0.11855 1 488 45 45 VAL N N 119.38494 0.00958 1 489 46 46 LEU H H 9.40400 0.00235 1 490 46 46 LEU HA H 5.11288 0.00253 1 491 46 46 LEU HB2 H 1.26724 0.00598 1 492 46 46 LEU HB3 H 1.81208 0.00430 1 493 46 46 LEU HG H 1.36411 0.00311 1 494 46 46 LEU HD1 H 0.53339 0.00115 1 495 46 46 LEU HD2 H 0.45327 0.00195 1 496 46 46 LEU C C 174.88257 0.08 1 497 46 46 LEU CA C 53.25285 0.02754 1 498 46 46 LEU CB C 44.26489 0.03116 1 499 46 46 LEU CG C 27.40228 0.01250 1 500 46 46 LEU CD1 C 24.42477 0.05706 1 501 46 46 LEU CD2 C 25.84924 0.07660 1 502 46 46 LEU N N 129.90246 0.01003 1 503 47 47 SER H H 9.11988 0.00167 1 504 47 47 SER HA H 5.35353 0.00226 1 505 47 47 SER HB2 H 3.35855 0.00331 1 506 47 47 SER HB3 H 3.38989 0.00370 1 507 47 47 SER C C 172.94957 0.08 1 508 47 47 SER CA C 59.24746 0.05270 1 509 47 47 SER CB C 64.63443 0.02671 1 510 47 47 SER N N 125.82542 0.01963 1 511 48 48 VAL H H 8.81829 0.00227 1 512 48 48 VAL HA H 4.94416 0.00191 1 513 48 48 VAL HB H 1.68345 0.00530 1 514 48 48 VAL HG1 H 0.71676 0.00228 1 515 48 48 VAL HG2 H 0.68156 0.00160 1 516 48 48 VAL C C 174.84391 0.08 1 517 48 48 VAL CA C 59.80647 0.03026 1 518 48 48 VAL CB C 36.01778 0.04517 1 519 48 48 VAL CG1 C 20.71819 0.01232 1 520 48 48 VAL CG2 C 21.31716 0.10876 1 521 48 48 VAL N N 122.84490 0.01867 1 522 49 49 ARG H H 9.04003 0.00240 1 523 49 49 ARG HA H 4.98118 0.00582 1 524 49 49 ARG HB2 H 1.42139 0.00430 1 525 49 49 ARG HB3 H 2.19461 0.00482 1 526 49 49 ARG HG2 H 1.55666 0.00720 1 527 49 49 ARG HG3 H 1.55666 0.00720 1 528 49 49 ARG HD2 H 2.59954 0.00349 1 529 49 49 ARG HD3 H 2.91969 0.00685 1 530 49 49 ARG C C 173.93379 0.08 1 531 49 49 ARG CA C 55.04639 0.06303 1 532 49 49 ARG CB C 31.51703 0.11044 1 533 49 49 ARG CG C 27.85745 0.08564 1 534 49 49 ARG CD C 43.52819 0.15113 1 535 49 49 ARG N N 128.50975 0.00623 1 536 50 50 THR H H 8.77253 0.00739 1 537 50 50 THR HA H 4.64511 0.00573 1 538 50 50 THR HB H 4.24846 0.00310 1 539 50 50 THR HG2 H 1.12507 0.00319 1 540 50 50 THR C C 174.68939 0.08 1 541 50 50 THR CA C 61.04897 0.16131 1 542 50 50 THR CB C 70.25990 0.07560 1 543 50 50 THR CG2 C 22.23396 0.07412 1 544 50 50 THR N N 122.01119 0.04794 1 545 51 51 GLY H H 9.64886 0.01604 1 546 51 51 GLY HA2 H 3.97514 0.00256 1 547 51 51 GLY HA3 H 4.11272 9.41870e-04 1 548 51 51 GLY C C 173.10131 0.08 1 549 51 51 GLY CA C 45.02491 0.05093 1 550 51 51 GLY N N 112.48180 0.03726 1 551 52 52 ASP H H 8.39226 0.00213 1 552 52 52 ASP HA H 4.62002 0.00181 1 553 52 52 ASP HB2 H 2.57437 0.00381 1 554 52 52 ASP HB3 H 2.66191 0.00368 1 555 52 52 ASP C C 176.14122 0.08 1 556 52 52 ASP CA C 53.94594 0.04214 1 557 52 52 ASP CB C 42.16885 0.04585 1 558 52 52 ASP N N 120.65708 0.00807 1 559 53 53 ASP H H 8.53354 0.00295 1 560 53 53 ASP HA H 4.49648 0.01618 1 561 53 53 ASP HB2 H 2.58047 0.00360 1 562 53 53 ASP HB3 H 2.66445 0.00946 1 563 53 53 ASP C C 176.45576 0.08 1 564 53 53 ASP CA C 55.03373 0.07795 1 565 53 53 ASP CB C 41.01674 0.05256 1 566 53 53 ASP N N 120.62832 0.00756 1 567 54 54 LYS H H 8.33448 0.00165 1 568 54 54 LYS HA H 4.31358 0.00427 1 569 54 54 LYS HB2 H 1.77509 0.00448 1 570 54 54 LYS HB3 H 1.86431 0.00850 1 571 54 54 LYS HG2 H 1.35756 3.51417e-05 1 572 54 54 LYS HG3 H 1.40053 5.61825e-04 1 573 54 54 LYS HD2 H 1.65023 2.40236e-05 1 574 54 54 LYS HD3 H 1.65023 2.40236e-05 1 575 54 54 LYS HE2 H 2.97075 8.04565e-04 1 576 54 54 LYS HE3 H 2.97075 8.04565e-04 1 577 54 54 LYS C C 177.08647 0.08 . 578 54 54 LYS CA C 56.27068 0.04444 1 579 54 54 LYS CB C 32.71726 0.04207 1 580 54 54 LYS CG C 24.70793 0.00606 1 581 54 54 LYS CD C 28.90010 0.00320 1 582 54 54 LYS CE C 42.11131 0.00297 1 583 54 54 LYS N N 120.29786 0.01780 1 584 55 55 GLY H H 8.26168 0.00242 1 585 55 55 GLY HA2 H 3.88635 0.00231 1 586 55 55 GLY HA3 H 3.96017 0.01285 1 587 55 55 GLY C C 174.33238 0.08 1 588 55 55 GLY CA C 45.54023 0.05811 1 589 55 55 GLY N N 109.25216 0.00763 1 590 56 56 GLU H H 8.45239 0.00265 1 591 56 56 GLU HA H 4.28648 0.00184 1 592 56 56 GLU HB2 H 1.91845 0.00498 1 593 56 56 GLU HB3 H 2.05951 0.00206 1 594 56 56 GLU HG2 H 2.22929 0.00559 1 595 56 56 GLU HG3 H 2.22929 0.00559 1 596 56 56 GLU C C 176.79748 0.08 1 597 56 56 GLU CA C 56.75725 0.02738 1 598 56 56 GLU CB C 30.26853 0.11021 1 599 56 56 GLU CG C 36.29314 0.04045 1 600 56 56 GLU N N 120.60107 0.00984 1 601 57 57 SER H H 8.37065 0.00185 1 602 57 57 SER HA H 4.44058 0.00230 1 603 57 57 SER HB2 H 3.87516 0.00642 1 604 57 57 SER HB3 H 3.87516 0.00642 1 605 57 57 SER C C 174.70246 0.08 1 606 57 57 SER CA C 58.35570 0.07614 1 607 57 57 SER CB C 63.85097 0.05038 1 608 57 57 SER N N 115.78260 0.01985 1 609 58 58 ASN H H 8.55699 0.00159 1 610 58 58 ASN HA H 4.70250 0.00962 1 611 58 58 ASN HB2 H 2.74695 0.00509 1 612 58 58 ASN HB3 H 2.85028 0.00517 1 613 58 58 ASN HD21 H 6.90675 0.00258 1 614 58 58 ASN HD22 H 7.59682 0.00268 1 615 58 58 ASN C C 175.16954 0.08 1 616 58 58 ASN CA C 53.69125 0.04467 1 617 58 58 ASN CB C 38.66390 0.02135 1 618 58 58 ASN N N 120.51477 0.02238 1 619 58 58 ASN ND2 N 113.02903 0.01755 1 620 59 59 ASP H H 8.22457 0.00142 1 621 59 59 ASP HA H 4.53491 0.00248 1 622 59 59 ASP HB2 H 2.60103 0.00449 1 623 59 59 ASP HB3 H 2.73137 2.27287e-04 1 624 59 59 ASP C C 176.83913 0.08 1 625 59 59 ASP CA C 54.49470 0.06562 1 626 59 59 ASP CB C 41.02132 0.01989 1 627 59 59 ASP N N 119.23408 0.02054 1 628 60 60 GLY H H 8.27625 0.00212 1 629 60 60 GLY HA2 H 3.87165 0.00788 1 630 60 60 GLY HA3 H 3.94288 3.08681e-04 1 631 60 60 GLY C C 174.31893 0.08 1 632 60 60 GLY CA C 45.73199 0.08756 1 633 60 60 GLY N N 108.57591 0.01004 1 634 61 61 LYS H H 7.96812 0.00193 1 635 61 61 LYS HA H 4.37221 7.76150e-04 1 636 61 61 LYS HB2 H 1.74303 0.00209 1 637 61 61 LYS HB3 H 1.80748 0.00568 1 638 61 61 LYS HG2 H 1.40392 2.76653e-04 1 639 61 61 LYS HG3 H 1.40392 2.76653e-04 1 640 61 61 LYS HD2 H 1.65173 9.80515e-05 1 641 61 61 LYS HD3 H 1.65173 9.80515e-05 1 642 61 61 LYS HE2 H 2.97290 8.62259e-04 1 643 61 61 LYS HE3 H 2.97290 8.62259e-04 1 644 61 61 LYS C C 176.63268 0.08 1 645 61 61 LYS CA C 56.05145 0.01545 1 646 61 61 LYS CB C 33.18952 0.07120 1 647 61 61 LYS CG C 24.79098 3.11208e-04 1 648 61 61 LYS CD C 28.94921 7.10695e-05 1 649 61 61 LYS CE C 42.19755 0.00216 1 650 61 61 LYS N N 120.37565 0.01898 1 651 62 62 SER H H 8.29507 0.00257 1 652 62 62 SER HA H 4.54634 0.00500 1 653 62 62 SER HB2 H 3.76084 0.00537 1 654 62 62 SER HB3 H 3.76084 0.00537 1 655 62 62 SER C C 174.24365 0.08 1 656 62 62 SER CA C 58.47831 0.14298 1 657 62 62 SER CB C 64.20790 0.11918 1 658 62 62 SER N N 117.01117 0.01153 1 659 63 63 LYS H H 8.63132 0.00230 1 660 63 63 LYS HA H 4.38471 0.00116 1 661 63 63 LYS HB2 H 1.65291 5.02451e-04 1 662 63 63 LYS HB3 H 1.79391 5.15102e-04 1 663 63 63 LYS HG2 H 1.32703 0.08 1 664 63 63 LYS HG3 H 1.37648 0.08 1 665 63 63 LYS HD2 H 1.58491 0.00105 1 666 63 63 LYS HD3 H 1.58491 0.00105 1 667 63 63 LYS HE2 H 2.91271 9.55422e-05 1 668 63 63 LYS HE3 H 2.96982 3.87725e-05 1 669 63 63 LYS C C 175.03851 0.08 1 670 63 63 LYS CA C 56.07040 0.06471 1 671 63 63 LYS CB C 34.29756 0.02108 1 672 63 63 LYS CD C 29.18479 0.01227 1 673 63 63 LYS CE C 42.23627 3.30889e-04 1 674 63 63 LYS N N 123.01507 0.00727 1 675 64 64 VAL H H 8.11383 0.00238 1 676 64 64 VAL HA H 4.77231 0.00152 1 677 64 64 VAL HB H 1.62399 0.00805 1 678 64 64 VAL HG1 H 0.21096 0.00524 1 679 64 64 VAL HG2 H 0.75274 0.00238 1 680 64 64 VAL C C 174.32904 0.08 1 681 64 64 VAL CA C 60.51887 0.03014 1 682 64 64 VAL CB C 34.88681 0.13386 1 683 64 64 VAL CG1 C 21.31635 0.01599 1 684 64 64 VAL CG2 C 22.42842 0.03388 1 685 64 64 VAL N N 121.36756 0.01152 1 686 65 65 THR H H 8.80443 0.00316 1 687 65 65 THR HA H 4.27922 0.00123 1 688 65 65 THR HB H 3.56831 0.00234 1 689 65 65 THR HG2 H 1.07068 0.00185 1 690 65 65 THR C C 171.65610 0.08 1 691 65 65 THR CA C 61.49029 0.02388 1 692 65 65 THR CB C 70.64420 0.02228 1 693 65 65 THR CG2 C 21.88055 0.04979 1 694 65 65 THR N N 124.45412 0.01654 1 695 66 66 HIS H H 8.73539 0.00216 1 696 66 66 HIS HA H 5.02724 0.00367 1 697 66 66 HIS HB2 H 2.66005 0.00283 1 698 66 66 HIS HB3 H 2.94838 0.00539 1 699 66 66 HIS HD2 H 7.10080 0.00954 1 700 66 66 HIS HE1 H 7.41377 0.00344 1 701 66 66 HIS C C 174.77634 0.08 1 702 66 66 HIS CA C 54.76377 0.05317 1 703 66 66 HIS CB C 31.69740 0.13700 1 704 66 66 HIS CD2 C 120.86356 0.05285 1 705 66 66 HIS CE1 C 138.11458 0.05170 1 706 66 66 HIS N N 126.42756 0.01386 1 707 67 67 VAL H H 9.57123 0.00324 1 708 67 67 VAL HA H 4.12355 0.00306 1 709 67 67 VAL HB H 2.13386 0.00406 1 710 67 67 VAL HG1 H 0.84481 0.00238 1 711 67 67 VAL HG2 H 0.75188 0.00148 1 712 67 67 VAL C C 174.95168 0.08 1 713 67 67 VAL CA C 61.82618 0.07993 1 714 67 67 VAL CB C 33.67919 0.16245 1 715 67 67 VAL CG1 C 21.16252 0.19842 1 716 67 67 VAL CG2 C 21.07552 0.10496 1 717 67 67 VAL N N 127.84046 0.01186 1 718 68 68 MET H H 8.70469 0.00148 1 719 68 68 MET HA H 4.57691 0.00333 1 720 68 68 MET HB2 H 1.94268 0.00293 1 721 68 68 MET HB3 H 2.01094 0.00137 1 722 68 68 MET HG2 H 2.52710 0.08 1 723 68 68 MET HG3 H 2.52710 0.08 1 724 68 68 MET HE H 1.90816 8.70589e-04 1 725 68 68 MET C C 175.43688 0.08 1 726 68 68 MET CA C 56.03941 0.04803 1 727 68 68 MET CB C 31.78966 0.15918 1 728 68 68 MET CE C 16.16304 0.01763 1 729 68 68 MET N N 127.25496 0.01057 1 730 69 69 ILE H H 9.02797 0.00507 1 731 69 69 ILE HA H 4.62244 0.00540 1 732 69 69 ILE HB H 1.83119 0.00909 1 733 69 69 ILE HG12 H 0.78365 2.61029e-04 1 734 69 69 ILE HG13 H 1.69753 0.00282 1 735 69 69 ILE HG2 H 1.03005 0.00124 1 736 69 69 ILE HD1 H 0.73852 0.00150 1 737 69 69 ILE C C 175.57041 0.08 1 738 69 69 ILE CA C 60.01338 0.14880 1 739 69 69 ILE CB C 39.60219 0.05982 1 740 69 69 ILE CG1 C 26.14685 0.07007 1 741 69 69 ILE CG2 C 18.56920 0.00284 1 742 69 69 ILE CD1 C 15.12082 0.00788 1 743 69 69 ILE N N 125.60321 0.01656 1 744 70 70 ARG H H 8.77322 0.00271 1 745 70 70 ARG HA H 4.41941 0.00355 1 746 70 70 ARG HB2 H 1.81603 0.00923 1 747 70 70 ARG HB3 H 1.91101 0.00474 1 748 70 70 ARG HG2 H 1.69777 0.00300 1 749 70 70 ARG HG3 H 1.69777 0.00300 1 750 70 70 ARG HD2 H 3.11159 0.00654 1 751 70 70 ARG HD3 H 3.16886 0.00535 1 752 70 70 ARG C C 175.55310 0.08 1 753 70 70 ARG CA C 55.61664 0.11489 1 754 70 70 ARG CB C 31.59577 0.10910 1 755 70 70 ARG CG C 26.65861 0.05458 1 756 70 70 ARG CD C 43.75701 0.11187 1 757 70 70 ARG N N 127.96648 0.01083 1 758 71 71 CYS H H 8.79280 0.00278 1 759 71 71 CYS HA H 5.07078 0.00283 1 760 71 71 CYS HB2 H 2.71160 0.00255 1 761 71 71 CYS HB3 H 3.16013 0.00304 1 762 71 71 CYS C C 174.58247 0.08 1 763 71 71 CYS CA C 57.11275 0.06123 1 764 71 71 CYS CB C 28.24362 0.12236 1 765 71 71 CYS N N 125.09418 0.01951 1 766 72 72 GLN H H 8.63464 0.00227 1 767 72 72 GLN HA H 4.58678 0.00132 1 768 72 72 GLN HB2 H 1.83750 1.18191e-04 1 769 72 72 GLN HB3 H 1.93916 6.73335e-05 1 770 72 72 GLN HG2 H 2.17394 0.00289 1 771 72 72 GLN HG3 H 2.24231 0.00340 1 772 72 72 GLN HE21 H 6.68834 0.00347 1 773 72 72 GLN HE22 H 7.63248 0.00289 1 774 72 72 GLN C C 175.06274 0.08 1 775 72 72 GLN CA C 55.09278 0.06206 1 776 72 72 GLN CB C 31.50507 0.02328 1 777 72 72 GLN CG C 33.83275 0.08864 1 778 72 72 GLN N N 127.84579 0.01170 1 779 72 72 GLN NE2 N 111.63800 0.03313 1 780 73 73 GLU H H 9.32750 0.00170 1 781 73 73 GLU HA H 3.75395 0.00209 1 782 73 73 GLU HB2 H 1.94313 0.00800 1 783 73 73 GLU HB3 H 2.09990 0.00247 1 784 73 73 GLU HG2 H 2.16418 0.00210 1 785 73 73 GLU HG3 H 2.16418 0.00210 1 786 73 73 GLU C C 174.88807 0.08 1 787 73 73 GLU CA C 57.33668 0.05987 1 788 73 73 GLU CB C 27.57031 0.10772 1 789 73 73 GLU CG C 37.00652 0.13857 1 790 73 73 GLU N N 125.18858 0.00484 1 791 74 74 LEU H H 8.33096 0.00141 1 792 74 74 LEU HA H 3.46032 0.00183 1 793 74 74 LEU HB2 H 1.63572 0.00499 1 794 74 74 LEU HB3 H 2.08833 0.00394 1 795 74 74 LEU HG H 1.45313 0.01135 1 796 74 74 LEU HD1 H 0.87577 7.85280e-04 1 797 74 74 LEU HD2 H 0.81621 0.00107 1 798 74 74 LEU C C 175.28240 0.08 1 799 74 74 LEU CA C 56.58273 0.07605 1 800 74 74 LEU CB C 39.36338 0.03305 1 801 74 74 LEU CG C 27.19029 0.09980 1 802 74 74 LEU CD1 C 25.38772 0.02311 1 803 74 74 LEU CD2 C 22.64913 0.07486 1 804 74 74 LEU N N 109.17798 0.01106 1 805 75 75 LYS H H 7.53333 0.00240 1 806 75 75 LYS HA H 4.99211 0.00534 1 807 75 75 LYS HB2 H 1.57352 0.00566 1 808 75 75 LYS HB3 H 1.76371 0.00406 1 809 75 75 LYS HG2 H 1.35568 0.00150 1 810 75 75 LYS HG3 H 1.35568 0.00150 1 811 75 75 LYS HE2 H 2.89995 0.00191 1 812 75 75 LYS HE3 H 2.89995 0.00191 1 813 75 75 LYS C C 175.89064 0.08 . 814 75 75 LYS CA C 53.96496 0.04278 1 815 75 75 LYS CB C 36.15985 0.03508 1 816 75 75 LYS CG C 24.98674 7.17539e-04 1 817 75 75 LYS CD C 29.06447 0.08 . 818 75 75 LYS CE C 42.49090 0.00969 1 819 75 75 LYS N N 118.03269 0.01127 1 820 76 76 TYR H H 9.28215 0.00434 1 821 76 76 TYR HA H 5.75781 0.00349 1 822 76 76 TYR HB2 H 2.55236 0.00190 1 823 76 76 TYR HB3 H 2.74550 0.00419 1 824 76 76 TYR HD1 H 6.86780 0.00303 1 825 76 76 TYR HD2 H 6.86780 0.00303 1 826 76 76 TYR HE1 H 6.73991 0.00300 1 827 76 76 TYR HE2 H 6.73991 0.00300 1 828 76 76 TYR C C 175.87235 0.08 . 829 76 76 TYR CA C 56.98441 0.06187 1 830 76 76 TYR CB C 42.01932 0.14263 1 831 76 76 TYR CD1 C 132.59181 0.04774 1 832 76 76 TYR CD2 C 132.59181 0.04774 1 833 76 76 TYR CE1 C 118.74643 0.01781 1 834 76 76 TYR CE2 C 118.74643 0.01781 1 835 76 76 TYR N N 120.02432 0.01054 1 836 77 77 ASP H H 9.14240 0.00165 1 837 77 77 ASP HA H 5.23164 0.00726 1 838 77 77 ASP HB2 H 2.77710 0.00200 1 839 77 77 ASP HB3 H 2.83461 0.00508 1 840 77 77 ASP C C 174.06779 0.08 . 841 77 77 ASP CA C 54.19101 0.02631 1 842 77 77 ASP CB C 45.70103 0.04179 1 843 77 77 ASP N N 119.62694 0.01232 1 844 78 78 VAL H H 8.79270 0.00622 1 845 78 78 VAL HA H 4.96164 0.00537 1 846 78 78 VAL HB H 2.30972 0.00443 1 847 78 78 VAL HG1 H 0.80026 0.00246 1 848 78 78 VAL HG2 H 0.79646 0.00113 1 849 78 78 VAL C C 177.25328 0.08 . 850 78 78 VAL CA C 60.29290 0.03978 1 851 78 78 VAL CB C 31.75735 0.04439 1 852 78 78 VAL CG1 C 22.46652 0.16975 1 853 78 78 VAL CG2 C 20.36062 0.11226 1 854 78 78 VAL N N 114.21824 0.04118 1 855 79 79 GLY H H 9.37505 0.00329 1 856 79 79 GLY HA2 H 3.66910 0.00777 1 857 79 79 GLY HA3 H 4.18693 0.00603 1 858 79 79 GLY C C 174.92665 0.08 . 859 79 79 GLY CA C 45.79684 0.09543 1 860 79 79 GLY N N 113.04694 0.02194 1 861 80 80 GLY H H 8.19299 0.00412 1 862 80 80 GLY HA2 H 3.97018 0.00195 1 863 80 80 GLY HA3 H 4.08747 0.00998 1 864 80 80 GLY C C 174.43621 0.08 1 865 80 80 GLY CA C 44.92831 0.01756 1 866 80 80 GLY N N 107.89383 0.01721 1 867 81 81 GLY H H 8.41586 0.00230 1 868 81 81 GLY HA2 H 3.87464 8.43390e-06 1 869 81 81 GLY HA3 H 4.02513 4.76665e-04 1 870 81 81 GLY C C 173.69188 0.08 1 871 81 81 GLY CA C 45.11029 0.01263 1 872 81 81 GLY N N 108.28879 0.00854 1 873 82 82 GLU H H 7.98703 0.00338 1 874 82 82 GLU HA H 3.97268 0.00388 1 875 82 82 GLU HB2 H 1.40641 0.00379 1 876 82 82 GLU HB3 H 1.64397 0.00473 1 877 82 82 GLU HG2 H 1.80980 4.40499e-04 1 878 82 82 GLU HG3 H 1.88290 0.00396 1 879 82 82 GLU C C 174.27604 0.08 1 880 82 82 GLU CA C 56.40908 0.07150 1 881 82 82 GLU CB C 30.28038 0.14218 1 882 82 82 GLU CG C 35.79078 0.03029 1 883 82 82 GLU N N 120.72630 0.01309 1 884 83 83 ARG H H 7.87631 0.00294 1 885 83 83 ARG HA H 4.90087 0.00981 1 886 83 83 ARG HB2 H 1.55620 0.00597 1 887 83 83 ARG HB3 H 1.55620 0.00597 1 888 83 83 ARG HG2 H 1.48557 0.00702 1 889 83 83 ARG HG3 H 1.48557 0.00702 1 890 83 83 ARG HD2 H 3.08019 0.00478 1 891 83 83 ARG HD3 H 3.08019 0.00478 1 892 83 83 ARG C C 176.02035 0.08 1 893 83 83 ARG CA C 54.33705 0.05157 1 894 83 83 ARG CB C 32.88517 0.02523 1 895 83 83 ARG CG C 26.95578 0.01547 1 896 83 83 ARG CD C 43.98119 0.11517 1 897 83 83 ARG N N 119.64774 0.02137 1 898 84 84 PHE H H 9.39728 0.00333 1 899 84 84 PHE HA H 4.86937 0.00266 1 900 84 84 PHE HB2 H 2.79342 0.00767 1 901 84 84 PHE HB3 H 3.39934 0.00399 1 902 84 84 PHE HD1 H 7.29322 0.00127 1 903 84 84 PHE HD2 H 7.29322 0.00127 1 904 84 84 PHE HE1 H 6.96927 0.00255 1 905 84 84 PHE HE2 H 6.96927 0.00255 1 906 84 84 PHE HZ H 5.91769 8.93267e-04 1 907 84 84 PHE C C 176.28513 0.08 1 908 84 84 PHE CA C 57.49382 0.04955 1 909 84 84 PHE CB C 43.96471 0.17505 1 910 84 84 PHE CD1 C 131.50718 0.04060 1 911 84 84 PHE CD2 C 131.50718 0.04060 1 912 84 84 PHE CE1 C 131.47954 0.04206 1 913 84 84 PHE CE2 C 131.47954 0.04206 1 914 84 84 PHE CZ C 129.04648 0.01697 1 915 84 84 PHE N N 119.80344 0.02154 1 916 85 85 ASP H H 10.00148 0.00301 1 917 85 85 ASP HA H 4.88355 0.00339 1 918 85 85 ASP HB2 H 2.74612 0.00182 1 919 85 85 ASP HB3 H 2.94680 0.00490 1 920 85 85 ASP C C 175.40028 0.08 1 921 85 85 ASP CA C 56.06751 0.05289 1 922 85 85 ASP CB C 41.88451 0.15498 1 923 85 85 ASP N N 120.63843 0.00830 1 924 86 86 SER H H 7.56387 0.00178 1 925 86 86 SER HA H 4.70567 0.00405 1 926 86 86 SER HB2 H 3.99138 0.00351 1 927 86 86 SER HB3 H 4.12866 0.00429 1 928 86 86 SER C C 173.89406 0.08 1 929 86 86 SER CA C 56.60545 0.15808 1 930 86 86 SER CB C 66.46180 0.08453 1 931 86 86 SER N N 108.70088 0.00971 1 932 87 87 LEU H H 8.62913 0.00218 1 933 87 87 LEU HA H 3.57646 0.00261 1 934 87 87 LEU HB2 H 1.17220 0.00502 1 935 87 87 LEU HB3 H 1.47888 0.00513 1 936 87 87 LEU HG H 0.72369 0.00605 1 937 87 87 LEU HD1 H 0.08483 0.00243 1 938 87 87 LEU HD2 H 0.29422 0.00213 1 939 87 87 LEU C C 178.27064 0.08 1 940 87 87 LEU CA C 57.14253 0.03756 1 941 87 87 LEU CB C 42.05745 0.03571 1 942 87 87 LEU CG C 26.47870 0.07423 1 943 87 87 LEU CD1 C 24.57966 0.01229 1 944 87 87 LEU CD2 C 23.99580 0.03077 1 945 87 87 LEU N N 121.84581 0.01678 1 946 88 88 THR H H 7.89425 0.00168 1 947 88 88 THR HA H 4.08433 0.00661 1 948 88 88 THR HB H 4.00571 9.20672e-04 1 949 88 88 THR HG2 H 1.37157 0.00122 1 950 88 88 THR C C 175.25704 0.08 1 951 88 88 THR CA C 67.16942 0.07123 1 952 88 88 THR CB C 68.68387 0.06077 1 953 88 88 THR CG2 C 22.35558 0.08679 1 954 88 88 THR N N 114.66496 0.01669 1 955 89 89 ASP H H 7.75334 0.00251 1 956 89 89 ASP HA H 4.22720 0.00276 1 957 89 89 ASP HB2 H 2.77570 0.00733 1 958 89 89 ASP HB3 H 2.91059 0.01137 1 959 89 89 ASP C C 177.92565 0.08 1 960 89 89 ASP CA C 57.13264 0.05267 1 961 89 89 ASP CB C 40.78138 0.11435 1 962 89 89 ASP N N 121.04613 0.02248 1 963 90 90 LEU H H 6.96538 0.00193 1 964 90 90 LEU HA H 2.18165 0.00347 1 965 90 90 LEU HB2 H 1.22299 0.00318 1 966 90 90 LEU HB3 H 1.66286 0.00269 1 967 90 90 LEU HG H 1.42504 0.00373 1 968 90 90 LEU HD1 H 0.94523 0.00403 1 969 90 90 LEU HD2 H 0.55509 0.00151 1 970 90 90 LEU C C 177.25575 0.08 1 971 90 90 LEU CA C 58.94450 0.00987 1 972 90 90 LEU CB C 42.19205 0.02737 1 973 90 90 LEU CG C 27.71211 0.09726 1 974 90 90 LEU CD1 C 28.74807 0.10919 1 975 90 90 LEU CD2 C 24.13601 0.02419 1 976 90 90 LEU N N 122.52111 0.01950 1 977 91 91 VAL H H 7.99600 0.00313 1 978 91 91 VAL HA H 2.78166 0.00346 1 979 91 91 VAL HB H 1.57242 0.00509 1 980 91 91 VAL HG1 H -0.02307 0.00352 1 981 91 91 VAL HG2 H -0.11991 0.00228 1 982 91 91 VAL C C 177.26976 0.08 1 983 91 91 VAL CA C 67.18033 0.04720 1 984 91 91 VAL CB C 31.58787 0.15869 1 985 91 91 VAL CG1 C 20.98525 0.02882 1 986 91 91 VAL CG2 C 22.26405 0.01141 1 987 91 91 VAL N N 120.03405 0.01474 1 988 92 92 GLU H H 8.25885 0.00457 1 989 92 92 GLU HA H 3.74406 0.00154 1 990 92 92 GLU HB2 H 1.97182 0.00302 1 991 92 92 GLU HB3 H 1.98288 0.00413 1 992 92 92 GLU HG2 H 2.36069 0.00613 1 993 92 92 GLU HG3 H 2.45786 0.00842 1 994 92 92 GLU C C 179.67109 0.08 1 995 92 92 GLU CA C 58.97081 0.03129 1 996 92 92 GLU CB C 29.05188 0.07456 1 997 92 92 GLU CG C 36.34646 0.13860 1 998 92 92 GLU N N 115.90574 0.03627 1 999 93 93 HIS H H 7.70372 0.00182 1 1000 93 93 HIS HA H 3.98409 0.00176 1 1001 93 93 HIS HB2 H 2.63229 0.00584 1 1002 93 93 HIS HB3 H 2.80327 0.01135 1 1003 93 93 HIS C C 178.65484 0.08 1 1004 93 93 HIS CA C 60.81886 0.16508 1 1005 93 93 HIS CB C 30.71334 0.06126 1 1006 93 93 HIS N N 118.43640 0.04453 1 1007 94 94 TYR H H 7.70261 0.00196 1 1008 94 94 TYR HA H 4.72527 0.00371 1 1009 94 94 TYR HB2 H 2.22209 0.00330 1 1010 94 94 TYR HB3 H 3.19278 0.00447 1 1011 94 94 TYR HD1 H 7.21340 0.00254 1 1012 94 94 TYR HD2 H 7.21340 0.00254 1 1013 94 94 TYR HE1 H 6.86109 0.00227 1 1014 94 94 TYR HE2 H 6.86109 0.00227 1 1015 94 94 TYR C C 176.44509 0.08 1 1016 94 94 TYR CA C 61.17583 0.05483 1 1017 94 94 TYR CB C 37.15792 0.13430 1 1018 94 94 TYR CD1 C 133.53865 0.01904 1 1019 94 94 TYR CD2 C 133.53865 0.01904 1 1020 94 94 TYR CE1 C 118.18489 0.07874 1 1021 94 94 TYR CE2 C 118.18489 0.07874 1 1022 94 94 TYR N N 117.27544 0.01632 1 1023 95 95 LYS H H 7.79588 0.00243 1 1024 95 95 LYS HA H 4.20624 0.00745 1 1025 95 95 LYS HB2 H 1.69086 0.00367 1 1026 95 95 LYS HB3 H 1.79461 0.00875 1 1027 95 95 LYS HG2 H 1.11711 0.00358 1 1028 95 95 LYS HG3 H 1.11711 0.00358 1 1029 95 95 LYS HD2 H 1.47944 0.00301 1 1030 95 95 LYS HD3 H 1.47944 0.00301 1 1031 95 95 LYS HE2 H 2.97126 0.00163 1 1032 95 95 LYS HE3 H 2.97126 0.00163 1 1033 95 95 LYS C C 178.22692 0.08 1 1034 95 95 LYS CA C 58.91139 0.05720 1 1035 95 95 LYS CB C 33.12998 0.03501 1 1036 95 95 LYS CG C 25.45178 0.04983 1 1037 95 95 LYS CD C 30.16589 9.49447e-04 1 1038 95 95 LYS CE C 41.44709 0.00294 1 1039 95 95 LYS N N 119.46723 0.01862 1 1040 96 96 LYS H H 6.92289 0.00276 1 1041 96 96 LYS HA H 4.23322 0.00229 1 1042 96 96 LYS HB2 H 1.62579 0.01100 1 1043 96 96 LYS HB3 H 1.75526 0.00773 1 1044 96 96 LYS HG2 H 1.32818 0.00161 1 1045 96 96 LYS HG3 H 1.39413 0.00441 1 1046 96 96 LYS HE2 H 2.93974 0.00168 1 1047 96 96 LYS HE3 H 2.93974 0.00168 1 1048 96 96 LYS C C 175.43643 0.08 1 1049 96 96 LYS CA C 56.70656 0.01243 1 1050 96 96 LYS CB C 34.26234 0.05247 1 1051 96 96 LYS CG C 24.90472 0.00283 1 1052 96 96 LYS CD C 29.03202 0.08 1 1053 96 96 LYS CE C 42.06604 2.17653e-04 1 1054 96 96 LYS N N 116.13374 0.02569 1 1055 97 97 ASN H H 7.59344 0.00381 1 1056 97 97 ASN HA H 5.01107 0.00205 1 1057 97 97 ASN HB2 H 1.87536 0.00372 1 1058 97 97 ASN HB3 H 2.29024 0.00243 1 1059 97 97 ASN HD21 H 6.42870 0.01280 1 1060 97 97 ASN HD22 H 6.90845 0.00756 1 1061 97 97 ASN CA C 50.74171 0.13648 1 1062 97 97 ASN CB C 40.81291 0.14400 1 1063 97 97 ASN N N 118.15626 0.01501 1 1064 97 97 ASN ND2 N 116.04442 0.04575 1 1065 98 98 PRO HA H 4.57440 0.00443 1 1066 98 98 PRO HB2 H 1.74390 0.00474 1 1067 98 98 PRO HB3 H 2.13796 0.00406 1 1068 98 98 PRO HG2 H 1.96581 0.00138 1 1069 98 98 PRO HG3 H 1.96581 0.00138 1 1070 98 98 PRO HD2 H 3.56101 0.00393 1 1071 98 98 PRO HD3 H 3.67475 0.00203 1 1072 98 98 PRO C C 176.60980 0.08 1 1073 98 98 PRO CA C 62.94690 0.08879 1 1074 98 98 PRO CB C 32.58206 0.07874 1 1075 98 98 PRO CG C 27.28606 0.11127 1 1076 98 98 PRO CD C 50.37145 0.13830 1 1077 99 99 MET H H 8.65297 0.00184 1 1078 99 99 MET HA H 4.48131 0.00892 1 1079 99 99 MET HB2 H 1.78945 0.00360 1 1080 99 99 MET HB3 H 1.88630 0.00853 1 1081 99 99 MET HG2 H 2.08857 0.00208 1 1082 99 99 MET HG3 H 2.08857 0.00208 1 1083 99 99 MET HE H 1.88424 0.00166 1 1084 99 99 MET C C 174.71476 0.08 1 1085 99 99 MET CA C 55.30586 0.06484 1 1086 99 99 MET CB C 34.85298 0.09235 1 1087 99 99 MET CG C 31.99157 0.10646 1 1088 99 99 MET CE C 16.95245 0.07846 1 1089 99 99 MET N N 121.29610 0.00735 1 1090 100 100 VAL H H 8.23963 0.00244 1 1091 100 100 VAL HA H 4.37960 0.00227 1 1092 100 100 VAL HB H 1.96976 0.00546 1 1093 100 100 VAL HG1 H 0.86971 6.15809e-04 1 1094 100 100 VAL HG2 H 0.88831 0.00104 1 1095 100 100 VAL C C 176.46701 0.08 1 1096 100 100 VAL CA C 61.98722 0.04444 1 1097 100 100 VAL CB C 32.65932 0.04215 1 1098 100 100 VAL CG1 C 20.91559 0.03103 1 1099 100 100 VAL CG2 C 20.80554 0.07917 1 1100 100 100 VAL N N 123.15556 0.02112 1 1101 101 101 GLU H H 8.68790 0.00262 1 1102 101 101 GLU HA H 4.41829 0.00182 1 1103 101 101 GLU HB2 H 2.03085 0.01099 1 1104 101 101 GLU HB3 H 2.11875 0.00559 1 1105 101 101 GLU HG2 H 2.29311 0.00175 1 1106 101 101 GLU HG3 H 2.29311 0.00175 1 1107 101 101 GLU C C 177.35034 0.08 1 1108 101 101 GLU CA C 56.61825 0.04521 1 1109 101 101 GLU CB C 30.60092 0.03332 1 1110 101 101 GLU CG C 36.67774 0.16490 1 1111 101 101 GLU N N 126.18176 0.00944 1 1112 102 102 THR H H 8.27789 0.00204 1 1113 102 102 THR HA H 4.06364 0.00232 1 1114 102 102 THR HB H 4.11297 0.00233 1 1115 102 102 THR HG2 H 1.22478 6.00599e-04 1 1116 102 102 THR C C 175.11678 0.08 1 1117 102 102 THR CA C 64.51615 0.11877 1 1118 102 102 THR CB C 69.43020 0.03008 1 1119 102 102 THR CG2 C 21.82345 0.00243 1 1120 102 102 THR N N 115.64628 0.02551 1 1121 103 103 LEU H H 8.28256 0.00231 1 1122 103 103 LEU HA H 4.27235 0.01084 1 1123 103 103 LEU HB2 H 1.64734 0.00655 1 1124 103 103 LEU HB3 H 1.85533 0.00418 1 1125 103 103 LEU HG H 1.62826 6.21207e-04 1 1126 103 103 LEU HD1 H 0.90002 0.00127 1 1127 103 103 LEU HD2 H 0.84841 0.00108 1 1128 103 103 LEU C C 178.05247 0.08 1 1129 103 103 LEU CA C 55.72566 0.06267 1 1130 103 103 LEU CB C 41.13078 0.04806 1 1131 103 103 LEU CG C 27.13582 0.00677 1 1132 103 103 LEU CD1 C 25.09954 0.03615 1 1133 103 103 LEU CD2 C 22.94346 0.01936 1 1134 103 103 LEU N N 120.30757 0.02476 1 1135 104 104 GLY H H 8.25968 0.00173 1 1136 104 104 GLY HA2 H 3.64171 0.00695 1 1137 104 104 GLY HA3 H 4.20412 0.00425 1 1138 104 104 GLY C C 174.31844 0.08 1 1139 104 104 GLY CA C 45.58405 0.10636 1 1140 104 104 GLY N N 107.80329 0.01416 1 1141 105 105 THR H H 7.77231 0.00294 1 1142 105 105 THR HA H 4.33012 0.00104 1 1143 105 105 THR HB H 4.11295 0.00415 1 1144 105 105 THR HG2 H 1.22648 0.00218 1 1145 105 105 THR C C 172.90304 0.08 1 1146 105 105 THR CA C 62.01435 0.12321 1 1147 105 105 THR CB C 69.86392 0.05825 1 1148 105 105 THR CG2 C 21.99921 0.06025 1 1149 105 105 THR N N 115.12619 0.01332 1 1150 106 106 VAL H H 8.34749 0.00185 1 1151 106 106 VAL HA H 4.51654 0.00355 1 1152 106 106 VAL HB H 1.94533 0.00618 1 1153 106 106 VAL HG1 H 0.82895 0.00506 1 1154 106 106 VAL HG2 H 0.92532 0.00199 1 1155 106 106 VAL C C 175.66806 0.08 1 1156 106 106 VAL CA C 61.73998 0.03623 1 1157 106 106 VAL CB C 33.03758 0.13417 1 1158 106 106 VAL CG1 C 21.44395 0.06032 1 1159 106 106 VAL CG2 C 21.10434 0.18812 1 1160 106 106 VAL N N 122.96700 0.01502 1 1161 107 107 LEU H H 8.88079 0.00567 1 1162 107 107 LEU HA H 4.47583 0.00239 1 1163 107 107 LEU HB2 H 1.30555 0.00452 1 1164 107 107 LEU HB3 H 1.48634 0.00627 1 1165 107 107 LEU HG H 1.36936 0.00195 1 1166 107 107 LEU HD1 H 0.63138 0.00112 1 1167 107 107 LEU HD2 H 0.61146 9.88452e-04 1 1168 107 107 LEU C C 174.51177 0.08 1 1169 107 107 LEU CA C 53.73514 0.01864 1 1170 107 107 LEU CB C 43.38985 0.01644 1 1171 107 107 LEU CG C 26.95273 0.10934 1 1172 107 107 LEU CD1 C 25.11235 0.06258 1 1173 107 107 LEU CD2 C 24.63059 0.00780 1 1174 107 107 LEU N N 128.31016 0.01054 1 1175 108 108 GLN H H 7.92101 0.00352 1 1176 108 108 GLN HA H 4.47258 0.00268 1 1177 108 108 GLN HB2 H 1.79801 0.00485 1 1178 108 108 GLN HB3 H 1.79801 0.00485 1 1179 108 108 GLN HG2 H 2.12246 0.00473 1 1180 108 108 GLN HG3 H 2.15032 0.00775 1 1181 108 108 GLN HE21 H 6.64175 0.00338 1 1182 108 108 GLN HE22 H 7.38031 0.00224 1 1183 108 108 GLN C C 174.29784 0.08 1 1184 108 108 GLN CA C 54.80608 0.11763 1 1185 108 108 GLN CB C 30.95812 0.14311 1 1186 108 108 GLN CG C 34.01823 0.12283 1 1187 108 108 GLN N N 122.39802 0.01444 1 1188 108 108 GLN NE2 N 111.87691 0.04964 1 1189 109 109 LEU H H 8.45968 0.00250 1 1190 109 109 LEU HA H 4.08592 0.00341 1 1191 109 109 LEU HB2 H 0.53525 0.00447 1 1192 109 109 LEU HB3 H 1.24573 0.01097 1 1193 109 109 LEU HG H 1.20259 0.00508 1 1194 109 109 LEU HD1 H 0.02437 0.00204 1 1195 109 109 LEU HD2 H 0.08279 0.00192 1 1196 109 109 LEU C C 176.64073 0.08 1 1197 109 109 LEU CA C 54.71584 0.07580 1 1198 109 109 LEU CB C 40.33885 0.04183 1 1199 109 109 LEU CG C 26.96444 0.10666 1 1200 109 109 LEU CD1 C 24.57990 0.05117 1 1201 109 109 LEU CD2 C 23.26766 0.10725 1 1202 109 109 LEU N N 124.39368 0.01248 1 1203 110 110 LYS H H 9.10379 0.00404 1 1204 110 110 LYS HA H 4.51426 0.00220 1 1205 110 110 LYS HB2 H 1.65914 0.00233 1 1206 110 110 LYS HB3 H 1.89949 0.00270 1 1207 110 110 LYS HG2 H 1.32558 5.39335e-04 1 1208 110 110 LYS HG3 H 1.42051 3.53901e-05 1 1209 110 110 LYS HD2 H 1.71376 7.83049e-04 1 1210 110 110 LYS HD3 H 1.71376 7.83049e-04 1 1211 110 110 LYS HE2 H 2.95553 8.45068e-05 1 1212 110 110 LYS HE3 H 2.95553 8.45068e-05 1 1213 110 110 LYS C C 175.90168 0.08 1 1214 110 110 LYS CA C 57.15871 0.09131 1 1215 110 110 LYS CB C 33.26158 0.02294 1 1216 110 110 LYS CG C 25.14322 0.00478 1 1217 110 110 LYS CD C 28.59766 0.00737 1 1218 110 110 LYS CE C 41.93661 5.93655e-04 1 1219 110 110 LYS N N 122.16602 0.01461 1 1220 111 111 GLN H H 7.50839 0.00140 1 1221 111 111 GLN HA H 4.93073 0.00246 1 1222 111 111 GLN HB2 H 1.90952 0.00349 1 1223 111 111 GLN HB3 H 2.29162 0.00234 1 1224 111 111 GLN HG2 H 2.30948 0.00266 1 1225 111 111 GLN HG3 H 2.30948 0.00266 1 1226 111 111 GLN HE21 H 6.68342 0.00314 1 1227 111 111 GLN HE22 H 7.35715 0.00353 1 1228 111 111 GLN CA C 53.31826 0.04827 1 1229 111 111 GLN CB C 29.19396 0.18927 1 1230 111 111 GLN CG C 32.46444 0.06254 1 1231 111 111 GLN N N 115.69916 0.01784 1 1232 111 111 GLN NE2 N 112.42879 0.03498 1 1233 112 112 PRO HA H 3.16879 0.00264 1 1234 112 112 PRO HB2 H 1.72733 0.00509 1 1235 112 112 PRO HB3 H 1.82072 0.00360 1 1236 112 112 PRO HG2 H 1.77974 0.01394 1 1237 112 112 PRO HG3 H 1.77974 0.01394 1 1238 112 112 PRO HD2 H 3.63670 0.00215 1 1239 112 112 PRO HD3 H 3.83413 0.00174 1 1240 112 112 PRO C C 176.55306 0.08 1 1241 112 112 PRO CA C 61.57715 0.01968 1 1242 112 112 PRO CB C 33.10928 0.11173 1 1243 112 112 PRO CG C 27.10844 0.00152 1 1244 112 112 PRO CD C 50.66590 0.08812 1 1245 113 113 LEU H H 8.60716 0.00302 1 1246 113 113 LEU HA H 4.53762 0.01294 1 1247 113 113 LEU HB2 H 1.03460 0.00370 1 1248 113 113 LEU HB3 H 1.78167 0.00358 1 1249 113 113 LEU HG H 1.47287 0.00380 1 1250 113 113 LEU HD1 H 0.75264 0.00232 1 1251 113 113 LEU HD2 H 0.72052 0.00133 1 1252 113 113 LEU C C 175.48295 0.08 1 1253 113 113 LEU CA C 53.81318 0.03714 1 1254 113 113 LEU CB C 41.65258 0.04000 1 1255 113 113 LEU CG C 28.30673 0.09891 1 1256 113 113 LEU CD1 C 25.20337 0.02189 1 1257 113 113 LEU CD2 C 26.03835 0.02251 1 1258 113 113 LEU N N 125.74697 0.01451 1 1259 114 114 ASN H H 8.51718 0.00355 1 1260 114 114 ASN HA H 4.89232 6.40125e-04 1 1261 114 114 ASN HB2 H 2.56072 0.00863 1 1262 114 114 ASN HB3 H 2.64890 0.00317 1 1263 114 114 ASN HD21 H 6.53697 0.00521 1 1264 114 114 ASN HD22 H 7.37829 0.00580 1 1265 114 114 ASN C C 176.98931 0.08 1 1266 114 114 ASN CA C 52.86751 0.09006 1 1267 114 114 ASN CB C 39.56278 0.05198 1 1268 114 114 ASN N N 125.11403 0.01592 1 1269 114 114 ASN ND2 N 109.76053 0.03017 1 1270 115 115 THR H H 8.51377 0.00279 1 1271 115 115 THR HA H 3.92604 0.00160 1 1272 115 115 THR HB H 3.61790 0.00364 1 1273 115 115 THR HG2 H 0.66191 0.00295 1 1274 115 115 THR C C 174.39986 0.08 1 1275 115 115 THR CA C 61.30933 0.06532 1 1276 115 115 THR CB C 69.46922 0.07239 1 1277 115 115 THR CG2 C 20.62168 0.18604 1 1278 115 115 THR N N 113.98446 0.00654 1 1279 116 116 THR H H 8.22812 0.00175 1 1280 116 116 THR HA H 4.30631 0.00362 1 1281 116 116 THR HB H 4.24879 0.00431 1 1282 116 116 THR HG2 H 1.16520 0.00435 1 1283 116 116 THR C C 174.49000 0.08 1 1284 116 116 THR CA C 61.86435 0.15049 1 1285 116 116 THR CB C 69.65844 0.05883 1 1286 116 116 THR CG2 C 21.72974 0.10402 1 1287 116 116 THR N N 115.22116 0.01281 1 1288 117 117 ARG H H 8.18379 0.00754 1 1289 117 117 ARG HA H 4.31678 0.00354 1 1290 117 117 ARG HB2 H 1.65705 0.00748 1 1291 117 117 ARG HB3 H 1.78418 0.00635 1 1292 117 117 ARG HG2 H 1.56492 0.00264 1 1293 117 117 ARG HG3 H 1.56492 0.00264 1 1294 117 117 ARG HD2 H 3.14882 0.00116 1 1295 117 117 ARG HD3 H 3.14882 0.00116 1 1296 117 117 ARG C C 175.01281 0.08 1 1297 117 117 ARG CA C 56.28836 0.04583 1 1298 117 117 ARG CB C 30.82876 0.03274 1 1299 117 117 ARG CG C 26.93256 0.13792 1 1300 117 117 ARG CD C 43.34237 0.03101 1 1301 117 117 ARG N N 124.48070 0.02210 1 1302 118 118 ILE H H 7.74533 0.00240 1 1303 118 118 ILE HA H 4.02048 0.00321 1 1304 118 118 ILE HB H 1.77087 0.00277 1 1305 118 118 ILE HG12 H 1.08197 0.00263 1 1306 118 118 ILE HG13 H 1.36597 9.50975e-04 1 1307 118 118 ILE HG2 H 0.83556 0.00153 1 1308 118 118 ILE HD1 H 0.81311 0.00180 1 1309 118 118 ILE CA C 63.10530 0.10984 1 1310 118 118 ILE CB C 39.73557 0.13631 1 1311 118 118 ILE CG1 C 27.23284 0.02295 1 1312 118 118 ILE CG2 C 18.01214 0.08538 1 1313 118 118 ILE CD1 C 13.48162 0.09180 1 1314 118 118 ILE N N 126.89065 0.02116 1 stop_ save_