data_18823 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of the C-terminal domain of PpdD ; _BMRB_accession_number 18823 _BMRB_flat_file_name bmr18823.str _Entry_type original _Submission_date 2012-11-06 _Accession_date 2012-11-06 _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 Amorim Gisele C. . 2 Cisneros David A. . 3 Delepierre Muriel . . 4 Francetic Olivera . . 5 Izadi-Pruneyre Nadia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 635 "13C chemical shifts" 460 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-29 original author . stop_ _Original_release_date 2013-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N and (13)C resonance assignments of PpdD, a type IV pilin from enterohemorrhagic Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23242787 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amorim Gisele C. . 2 Cisneros David A. . 3 Delepierre Muriel . . 4 Francetic Olivera . . 5 Izadi-Pruneyre Nadia . . 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 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PpdD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'prepilin peptidase-dependent protein D' $PpdD 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_PpdD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PpdD _Molecular_mass 14227.7895 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'major pilin of type IV pilus' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MENYLRKAALTDMLQTFVPY RTAVELCALEHGGLDTCDGG SNGIPSPTTTRYVSAMSVAK GVVSLTGQESLNGLSVVMTP GWDNANGVTGWARNCNIQSD SALQQACEDVFRFDDANLVP RGSGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ASN 4 TYR 5 LEU 6 ARG 7 LYS 8 ALA 9 ALA 10 LEU 11 THR 12 ASP 13 MET 14 LEU 15 GLN 16 THR 17 PHE 18 VAL 19 PRO 20 TYR 21 ARG 22 THR 23 ALA 24 VAL 25 GLU 26 LEU 27 CYS 28 ALA 29 LEU 30 GLU 31 HIS 32 GLY 33 GLY 34 LEU 35 ASP 36 THR 37 CYS 38 ASP 39 GLY 40 GLY 41 SER 42 ASN 43 GLY 44 ILE 45 PRO 46 SER 47 PRO 48 THR 49 THR 50 THR 51 ARG 52 TYR 53 VAL 54 SER 55 ALA 56 MET 57 SER 58 VAL 59 ALA 60 LYS 61 GLY 62 VAL 63 VAL 64 SER 65 LEU 66 THR 67 GLY 68 GLN 69 GLU 70 SER 71 LEU 72 ASN 73 GLY 74 LEU 75 SER 76 VAL 77 VAL 78 MET 79 THR 80 PRO 81 GLY 82 TRP 83 ASP 84 ASN 85 ALA 86 ASN 87 GLY 88 VAL 89 THR 90 GLY 91 TRP 92 ALA 93 ARG 94 ASN 95 CYS 96 ASN 97 ILE 98 GLN 99 SER 100 ASP 101 SER 102 ALA 103 LEU 104 GLN 105 GLN 106 ALA 107 CYS 108 GLU 109 ASP 110 VAL 111 PHE 112 ARG 113 PHE 114 ASP 115 ASP 116 ALA 117 ASN 118 LEU 119 VAL 120 PRO 121 ARG 122 GLY 123 SER 124 GLY 125 LEU 126 GLU 127 HIS 128 HIS 129 HIS 130 HIS 131 HIS 132 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 DBJ BAB33535 "prelipin peptidase dependent protein [Escherichia coli O157:H7 str. Sakai]" 87.88 146 99.14 100.00 2.47e-79 DBJ BAB96678 "predicted major pilin subunit [Escherichia coli str. K12 substr. W3110]" 87.88 146 98.28 99.14 1.31e-78 DBJ BAG75632 "prelipin peptidase dependent protein [Escherichia coli SE11]" 87.88 146 97.41 98.28 2.33e-77 DBJ BAI23471 "predicted major pilin subunit [Escherichia coli O26:H11 str. 11368]" 87.88 146 97.41 98.28 1.75e-77 DBJ BAI34110 "predicted major pilin subunit [Escherichia coli O111:H- str. 11128]" 87.88 146 97.41 98.28 1.75e-77 EMBL CAQ30623 "prepilin peptidase dependent protein [Escherichia coli BL21(DE3)]" 87.88 146 98.28 99.14 1.31e-78 EMBL CAR01475 "putative major pilin subunit [Escherichia coli S88]" 87.88 146 97.41 99.14 6.79e-78 EMBL CAR06329 "putative major pilin subunit [Escherichia coli ED1a]" 87.88 146 97.41 99.14 6.79e-78 EMBL CAR11328 "putative major pilin subunit [Escherichia coli UMN026]" 87.88 146 98.28 99.14 1.31e-78 EMBL CAR16249 "putative major pilin subunit [Escherichia coli IAI39]" 87.88 146 97.41 99.14 6.79e-78 GB AAC36923 "prepilin-like peptidase dependent protein [Escherichia coli]" 87.88 146 98.28 99.14 1.31e-78 GB AAC73219 "putative prepilin peptidase-dependent pilin [Escherichia coli str. K-12 substr. MG1655]" 87.88 146 98.28 99.14 1.31e-78 GB AAG54412 "prelipin peptidase dependent protein [Escherichia coli O157:H7 str. EDL933]" 87.88 146 99.14 100.00 2.47e-79 GB AAN41769 "prelipin peptidase dependent protein [Shigella flexneri 2a str. 301]" 87.88 146 99.14 100.00 2.55e-79 GB AAP15650 "prelipin peptidase dependent protein [Shigella flexneri 2a str. 2457T]" 87.88 146 99.14 100.00 2.55e-79 REF NP_308139 "major pilin subunit [Escherichia coli O157:H7 str. Sakai]" 87.88 146 99.14 100.00 2.47e-79 REF NP_414650 "putative prepilin peptidase-dependent pilin [Escherichia coli str. K-12 substr. MG1655]" 87.88 146 98.28 99.14 1.31e-78 REF NP_706062 "major pilin subunit [Shigella flexneri 2a str. 301]" 87.88 146 99.14 100.00 2.55e-79 REF WP_000360887 "major pilin subunit [Escherichia coli]" 87.88 146 97.41 99.14 5.28e-78 REF WP_000360895 "MULTISPECIES: major pilin subunit [Enterobacteriaceae]" 87.88 146 97.41 98.28 2.33e-77 SP P36647 "RecName: Full=Prepilin peptidase-dependent protein D; Flags: Precursor" 87.88 146 98.28 99.14 1.31e-78 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PpdD 'E. coli' 562 Bacteria . Escherichia coli O157:H7 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 $PpdD 'recombinant technology' . Escherichia coli O157:H7 pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpdD 0.9 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 15 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNnmr_Analysis _Saveframe_category software _Name CcpNnmr_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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 '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' 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 'prepilin peptidase-dependent protein D' _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 ASN HA H 4.558 0.013 1 2 3 3 ASN HB2 H 2.791 0.034 1 3 3 3 ASN HB3 H 2.787 0.036 1 4 3 3 ASN C C 176.403 0.000 1 5 3 3 ASN CA C 54.612 0.000 1 6 3 3 ASN CB C 38.160 0.115 1 7 4 4 TYR H H 8.406 0.017 1 8 4 4 TYR HA H 4.335 0.011 1 9 4 4 TYR HB2 H 3.085 0.016 1 10 4 4 TYR HB3 H 3.085 0.016 1 11 4 4 TYR HD1 H 7.105 0.009 3 12 4 4 TYR HD2 H 7.105 0.009 3 13 4 4 TYR HE1 H 6.809 0.005 3 14 4 4 TYR HE2 H 6.809 0.005 3 15 4 4 TYR C C 177.432 0.000 1 16 4 4 TYR CA C 59.929 0.120 1 17 4 4 TYR CB C 37.511 0.193 1 18 4 4 TYR CD1 C 133.177 0.000 3 19 4 4 TYR CD2 C 133.177 0.000 3 20 4 4 TYR CE1 C 119.558 0.000 3 21 4 4 TYR CE2 C 119.558 0.000 3 22 4 4 TYR N N 121.442 0.021 1 23 5 5 LEU H H 7.807 0.004 1 24 5 5 LEU HA H 4.040 0.014 1 25 5 5 LEU HB2 H 1.736 0.011 2 26 5 5 LEU HB3 H 1.524 0.027 2 27 5 5 LEU HG H 1.397 0.017 1 28 5 5 LEU HD1 H 0.889 0.018 1 29 5 5 LEU HD1 H 0.906 0.018 2 30 5 5 LEU HD2 H 0.890 0.021 1 31 5 5 LEU C C 179.485 0.000 1 32 5 5 LEU CA C 57.352 0.000 1 33 5 5 LEU CB C 41.446 0.228 1 34 5 5 LEU CG C 26.895 0.225 1 35 5 5 LEU CD1 C 23.190 0.000 2 36 5 5 LEU CD2 C 23.130 0.115 2 37 5 5 LEU N N 122.536 0.062 1 38 6 6 ARG H H 7.719 0.008 1 39 6 6 ARG HA H 3.892 0.014 1 40 6 6 ARG HB3 H 1.723 0.028 1 41 6 6 ARG HG2 H 1.614 0.024 2 42 6 6 ARG HG3 H 1.484 0.025 2 43 6 6 ARG HD2 H 3.096 0.031 1 44 6 6 ARG HD3 H 3.098 0.033 1 45 6 6 ARG C C 177.311 0.000 1 46 6 6 ARG CA C 60.018 0.000 1 47 6 6 ARG CB C 30.128 0.000 1 48 6 6 ARG CG C 27.438 0.210 1 49 6 6 ARG CD C 43.918 0.020 1 50 6 6 ARG N N 119.453 0.059 1 51 7 7 LYS H H 7.834 0.012 1 52 7 7 LYS HA H 3.812 0.021 1 53 7 7 LYS HB2 H 1.816 0.031 1 54 7 7 LYS HB3 H 1.815 0.030 1 55 7 7 LYS HG2 H 1.329 0.036 1 56 7 7 LYS HG3 H 1.332 0.037 1 57 7 7 LYS HD2 H 1.607 0.021 1 58 7 7 LYS HD3 H 1.598 0.023 1 59 7 7 LYS HE2 H 2.865 0.013 1 60 7 7 LYS HE3 H 2.866 0.007 1 61 7 7 LYS C C 178.889 0.000 1 62 7 7 LYS CA C 59.752 0.081 1 63 7 7 LYS CB C 31.869 0.033 1 64 7 7 LYS CG C 25.434 0.219 1 65 7 7 LYS CD C 29.633 0.234 1 66 7 7 LYS CE C 41.841 0.193 1 67 7 7 LYS N N 118.731 0.102 1 68 8 8 ALA H H 8.083 0.009 1 69 8 8 ALA HA H 4.020 0.007 1 70 8 8 ALA HB H 1.389 0.018 1 71 8 8 ALA C C 180.107 0.000 1 72 8 8 ALA CA C 55.203 0.085 1 73 8 8 ALA CB C 17.605 0.053 1 74 8 8 ALA N N 123.050 0.075 1 75 9 9 ALA H H 7.586 0.010 1 76 9 9 ALA HA H 3.162 0.006 1 77 9 9 ALA HB H 0.814 0.030 1 78 9 9 ALA C C 178.959 0.000 1 79 9 9 ALA CA C 54.886 0.120 1 80 9 9 ALA CB C 18.090 0.095 1 81 9 9 ALA N N 122.490 0.093 1 82 10 10 LEU H H 7.965 0.007 1 83 10 10 LEU HA H 3.873 0.029 1 84 10 10 LEU HB2 H 2.014 0.021 2 85 10 10 LEU HB3 H 1.242 0.024 2 86 10 10 LEU HG H 1.734 0.017 1 87 10 10 LEU HD1 H 0.835 0.021 2 88 10 10 LEU HD2 H 0.703 0.022 2 89 10 10 LEU C C 178.389 0.000 1 90 10 10 LEU CA C 58.488 0.198 1 91 10 10 LEU CB C 42.784 0.050 1 92 10 10 LEU CG C 25.983 0.000 1 93 10 10 LEU N N 117.748 0.055 1 94 11 11 THR H H 8.205 0.008 1 95 11 11 THR HA H 3.653 0.011 1 96 11 11 THR HB H 4.230 0.015 1 97 11 11 THR HG2 H 1.193 0.025 1 98 11 11 THR C C 175.883 0.000 1 99 11 11 THR CA C 66.438 0.344 1 100 11 11 THR CB C 68.327 0.027 1 101 11 11 THR CG2 C 21.706 0.263 1 102 11 11 THR N N 115.215 0.040 1 103 12 12 ASP H H 7.657 0.013 1 104 12 12 ASP HA H 4.351 0.015 1 105 12 12 ASP HB2 H 3.016 0.017 2 106 12 12 ASP HB3 H 2.653 0.006 2 107 12 12 ASP C C 178.514 0.000 1 108 12 12 ASP CA C 57.990 0.155 1 109 12 12 ASP CB C 42.631 0.102 1 110 12 12 ASP N N 124.856 0.049 1 111 13 13 MET H H 8.187 0.008 1 112 13 13 MET HA H 3.935 0.026 1 113 13 13 MET HB2 H 2.150 0.007 1 114 13 13 MET HB3 H 2.147 0.012 1 115 13 13 MET HG2 H 2.625 0.013 2 116 13 13 MET HG3 H 2.303 0.017 2 117 13 13 MET C C 178.093 0.000 1 118 13 13 MET CA C 59.940 0.078 1 119 13 13 MET CB C 33.720 0.000 1 120 13 13 MET CG C 32.495 0.073 1 121 13 13 MET N N 120.794 0.034 1 122 14 14 LEU H H 8.407 0.016 1 123 14 14 LEU HA H 4.005 0.016 1 124 14 14 LEU HB2 H 1.861 0.020 2 125 14 14 LEU HB3 H 0.657 0.033 2 126 14 14 LEU HG H 1.368 0.025 1 127 14 14 LEU HD1 H 0.696 0.031 2 128 14 14 LEU HD2 H 0.631 0.018 2 129 14 14 LEU C C 178.481 0.000 1 130 14 14 LEU CA C 58.479 0.109 1 131 14 14 LEU CB C 40.425 0.055 1 132 14 14 LEU CG C 26.772 0.054 1 133 14 14 LEU CD1 C 25.980 0.000 2 134 14 14 LEU CD2 C 23.439 0.000 2 135 14 14 LEU N N 121.529 0.040 1 136 15 15 GLN H H 8.138 0.012 1 137 15 15 GLN HA H 4.009 0.024 1 138 15 15 GLN HB2 H 2.310 0.012 2 139 15 15 GLN HB3 H 2.180 0.033 2 140 15 15 GLN HG2 H 2.526 0.006 1 141 15 15 GLN HG3 H 2.527 0.007 1 142 15 15 GLN HE21 H 6.885 0.006 1 143 15 15 GLN HE22 H 7.288 0.023 1 144 15 15 GLN C C 179.499 0.000 1 145 15 15 GLN CA C 58.501 0.147 1 146 15 15 GLN CB C 28.054 0.295 1 147 15 15 GLN CG C 34.036 0.091 1 148 15 15 GLN N N 117.395 0.108 1 149 15 15 GLN NE2 N 111.554 0.084 1 150 16 16 THR H H 8.242 0.011 1 151 16 16 THR HA H 4.047 0.025 1 152 16 16 THR HB H 4.551 0.012 1 153 16 16 THR HG2 H 1.200 0.025 1 154 16 16 THR C C 175.301 0.000 1 155 16 16 THR CA C 66.357 0.100 1 156 16 16 THR CB C 68.575 0.076 1 157 16 16 THR CG2 C 22.191 0.346 1 158 16 16 THR N N 117.872 0.048 1 159 17 17 PHE H H 7.920 0.013 1 160 17 17 PHE HA H 4.480 0.012 1 161 17 17 PHE HB2 H 3.775 0.018 2 162 17 17 PHE HB3 H 3.323 0.015 2 163 17 17 PHE HD1 H 7.153 0.017 3 164 17 17 PHE HD2 H 7.153 0.017 3 165 17 17 PHE HE1 H 6.739 0.018 3 166 17 17 PHE HE2 H 6.739 0.018 3 167 17 17 PHE HZ H 5.498 0.015 1 168 17 17 PHE C C 176.263 0.000 1 169 17 17 PHE CA C 60.088 0.000 1 170 17 17 PHE CB C 39.317 0.068 1 171 17 17 PHE CD1 C 131.778 0.000 3 172 17 17 PHE CD2 C 131.778 0.000 3 173 17 17 PHE CE1 C 130.770 0.000 3 174 17 17 PHE CE2 C 130.770 0.000 3 175 17 17 PHE N N 119.126 0.070 1 176 18 18 VAL H H 7.900 0.017 1 177 18 18 VAL HA H 3.086 0.006 1 178 18 18 VAL HB H 2.192 0.019 1 179 18 18 VAL HG1 H 1.096 0.024 2 180 18 18 VAL HG2 H 0.840 0.027 2 181 18 18 VAL CA C 69.542 0.038 1 182 18 18 VAL CB C 29.568 0.036 1 183 18 18 VAL CG1 C 23.321 0.000 2 184 18 18 VAL CG2 C 20.893 0.242 2 185 18 18 VAL N N 119.246 0.113 1 186 19 19 PRO HA H 4.243 0.013 1 187 19 19 PRO HB2 H 2.147 0.018 2 188 19 19 PRO HB3 H 1.283 0.016 2 189 19 19 PRO HG2 H 2.010 0.023 2 190 19 19 PRO HG3 H 1.914 0.007 2 191 19 19 PRO HD2 H 3.562 0.019 2 192 19 19 PRO HD3 H 3.925 0.026 2 193 19 19 PRO C C 180.421 0.000 1 194 19 19 PRO CA C 65.662 0.231 1 195 19 19 PRO CB C 31.122 0.066 1 196 19 19 PRO CG C 28.269 0.369 1 197 19 19 PRO CD C 49.674 0.135 1 198 20 20 TYR H H 7.463 0.013 1 199 20 20 TYR HA H 3.830 0.010 1 200 20 20 TYR HB2 H 3.197 0.035 2 201 20 20 TYR HB3 H 2.726 0.013 2 202 20 20 TYR HD1 H 7.296 0.037 3 203 20 20 TYR HD2 H 7.296 0.037 3 204 20 20 TYR C C 176.236 0.000 1 205 20 20 TYR CA C 62.715 0.097 1 206 20 20 TYR CB C 37.790 0.224 1 207 20 20 TYR N N 116.286 0.055 1 208 21 21 ARG H H 7.388 0.013 1 209 21 21 ARG HA H 3.525 0.018 1 210 21 21 ARG HB3 H 1.469 0.027 1 211 21 21 ARG HG2 H 0.605 0.014 2 212 21 21 ARG HG3 H 1.048 0.027 2 213 21 21 ARG HD2 H 2.408 0.032 2 214 21 21 ARG HD3 H 2.333 0.019 2 215 21 21 ARG C C 178.334 0.000 1 216 21 21 ARG CA C 59.119 0.073 1 217 21 21 ARG CB C 28.417 0.105 1 218 21 21 ARG CG C 26.383 0.114 1 219 21 21 ARG CD C 43.216 0.061 1 220 21 21 ARG N N 121.466 0.129 1 221 22 22 THR H H 7.993 0.010 1 222 22 22 THR HA H 3.817 0.016 1 223 22 22 THR HB H 3.981 0.022 1 224 22 22 THR HG2 H 1.215 0.031 1 225 22 22 THR C C 176.278 0.000 1 226 22 22 THR CA C 65.930 0.226 1 227 22 22 THR CB C 69.086 0.124 1 228 22 22 THR CG2 C 21.811 0.188 1 229 22 22 THR N N 112.930 0.031 1 230 23 23 ALA H H 7.520 0.019 1 231 23 23 ALA HA H 4.213 0.026 1 232 23 23 ALA HB H 1.589 0.023 1 233 23 23 ALA C C 181.053 0.000 1 234 23 23 ALA CA C 54.786 0.000 1 235 23 23 ALA CB C 19.764 0.100 1 236 23 23 ALA N N 121.663 0.058 1 237 24 24 VAL H H 9.136 0.007 1 238 24 24 VAL HA H 3.562 0.018 1 239 24 24 VAL HB H 2.730 0.013 1 240 24 24 VAL HG1 H 1.288 0.028 2 241 24 24 VAL HG2 H 1.233 0.034 2 242 24 24 VAL C C 177.243 0.000 1 243 24 24 VAL CA C 68.171 0.046 1 244 24 24 VAL CB C 31.837 0.065 1 245 24 24 VAL CG1 C 23.976 0.160 2 246 24 24 VAL CG2 C 22.569 0.000 2 247 24 24 VAL N N 122.022 0.032 1 248 25 25 GLU H H 8.349 0.007 1 249 25 25 GLU HA H 3.979 0.021 1 250 25 25 GLU HB2 H 2.276 0.026 1 251 25 25 GLU HB3 H 2.273 0.028 1 252 25 25 GLU HG2 H 2.412 0.018 1 253 25 25 GLU HG3 H 2.413 0.016 1 254 25 25 GLU C C 179.616 0.000 1 255 25 25 GLU CA C 60.829 0.128 1 256 25 25 GLU CB C 28.124 0.067 1 257 25 25 GLU CG C 38.006 0.117 1 258 25 25 GLU N N 118.871 0.107 1 259 26 26 LEU H H 8.012 0.011 1 260 26 26 LEU HA H 4.245 0.028 1 261 26 26 LEU HB2 H 1.639 0.013 2 262 26 26 LEU HB3 H 1.766 0.026 2 263 26 26 LEU HG H 1.646 0.021 1 264 26 26 LEU HD1 H 0.898 0.031 1 265 26 26 LEU HD2 H 0.888 0.035 1 266 26 26 LEU C C 178.548 0.000 1 267 26 26 LEU CA C 58.133 0.058 1 268 26 26 LEU CB C 41.832 0.090 1 269 26 26 LEU CG C 27.056 0.011 1 270 26 26 LEU CD2 C 23.662 0.000 1 271 26 26 LEU N N 119.120 0.064 1 272 27 27 CYS H H 8.223 0.012 1 273 27 27 CYS HA H 4.602 0.023 1 274 27 27 CYS HB2 H 3.494 0.025 1 275 27 27 CYS HB3 H 3.498 0.026 1 276 27 27 CYS C C 176.054 0.000 1 277 27 27 CYS CA C 59.676 0.000 1 278 27 27 CYS CB C 44.208 0.343 1 279 27 27 CYS N N 120.645 0.050 1 280 28 28 ALA H H 8.842 0.005 1 281 28 28 ALA HA H 4.378 0.012 1 282 28 28 ALA HB H 1.253 0.031 1 283 28 28 ALA C C 180.505 0.000 1 284 28 28 ALA CA C 53.764 0.000 1 285 28 28 ALA CB C 18.454 0.360 1 286 28 28 ALA N N 124.064 0.037 1 287 29 29 LEU H H 7.790 0.028 1 288 29 29 LEU HA H 4.245 0.018 1 289 29 29 LEU HB2 H 1.774 0.010 2 290 29 29 LEU HB3 H 1.976 0.019 2 291 29 29 LEU HG H 1.938 0.038 1 292 29 29 LEU HD1 H 0.986 0.029 1 293 29 29 LEU HD2 H 0.987 0.022 1 294 29 29 LEU C C 179.982 0.000 1 295 29 29 LEU CA C 57.665 0.000 1 296 29 29 LEU CB C 42.306 0.300 1 297 29 29 LEU CG C 27.060 0.026 1 298 29 29 LEU CD1 C 23.985 0.187 1 299 29 29 LEU CD2 C 23.862 0.000 1 300 29 29 LEU N N 117.489 0.146 1 301 30 30 GLU H H 8.263 0.017 1 302 30 30 GLU HA H 3.954 0.014 1 303 30 30 GLU HB2 H 1.979 0.003 2 304 30 30 GLU HB3 H 1.639 0.021 2 305 30 30 GLU HG2 H 2.116 0.030 2 306 30 30 GLU HG3 H 1.866 0.028 2 307 30 30 GLU C C 178.172 0.000 1 308 30 30 GLU CA C 58.773 0.047 1 309 30 30 GLU CB C 29.672 0.082 1 310 30 30 GLU CG C 35.879 0.172 1 311 30 30 GLU N N 118.328 0.183 1 312 31 31 HIS H H 8.113 0.013 1 313 31 31 HIS HA H 4.586 0.038 1 314 31 31 HIS HB2 H 2.891 0.004 2 315 31 31 HIS HB3 H 3.283 0.043 2 316 31 31 HIS C C 175.194 0.000 1 317 31 31 HIS CA C 56.298 0.000 1 318 31 31 HIS CB C 29.895 0.000 1 319 31 31 HIS N N 112.234 0.045 1 320 32 32 GLY H H 7.941 0.011 1 321 32 32 GLY HA2 H 3.988 0.018 2 322 32 32 GLY HA3 H 3.980 0.022 2 323 32 32 GLY C C 173.523 0.000 1 324 32 32 GLY CA C 46.909 0.054 1 325 32 32 GLY N N 111.652 0.055 1 326 33 33 GLY H H 7.685 0.022 1 327 33 33 GLY HA2 H 3.825 0.017 1 328 33 33 GLY HA3 H 3.819 0.020 1 329 33 33 GLY C C 173.700 0.000 1 330 33 33 GLY CA C 43.233 0.185 1 331 33 33 GLY N N 106.236 0.056 1 332 34 34 LEU H H 7.764 0.022 1 333 34 34 LEU HA H 3.805 0.019 1 334 34 34 LEU HB2 H 1.255 0.031 2 335 34 34 LEU HB3 H 1.301 0.039 2 336 34 34 LEU HG H 0.722 0.019 1 337 34 34 LEU HD1 H 0.590 0.027 1 338 34 34 LEU HD2 H 0.587 0.025 1 339 34 34 LEU C C 178.706 0.000 1 340 34 34 LEU CA C 55.991 0.127 1 341 34 34 LEU CB C 42.887 0.080 1 342 34 34 LEU CG C 26.329 0.296 1 343 34 34 LEU CD1 C 23.520 0.190 1 344 34 34 LEU CD2 C 23.484 0.168 1 345 34 34 LEU N N 117.370 0.179 1 346 35 35 ASP H H 7.861 0.017 1 347 35 35 ASP HA H 3.902 0.012 1 348 35 35 ASP HB2 H 2.486 0.011 1 349 35 35 ASP HB3 H 2.487 0.012 1 350 35 35 ASP C C 175.974 0.000 1 351 35 35 ASP CA C 58.369 0.187 1 352 35 35 ASP CB C 41.354 0.087 1 353 35 35 ASP N N 116.675 0.073 1 354 36 36 THR H H 8.554 0.011 1 355 36 36 THR HA H 4.444 0.008 1 356 36 36 THR HB H 4.173 0.014 1 357 36 36 THR HG2 H 0.923 0.023 1 358 36 36 THR C C 176.326 0.000 1 359 36 36 THR CA C 60.784 0.000 1 360 36 36 THR CB C 68.519 0.125 1 361 36 36 THR CG2 C 21.207 0.149 1 362 36 36 THR N N 106.475 0.106 1 363 37 37 CYS H H 7.584 0.009 1 364 37 37 CYS HA H 4.573 0.012 1 365 37 37 CYS HB2 H 2.991 0.011 2 366 37 37 CYS HB3 H 2.692 0.026 2 367 37 37 CYS C C 172.970 0.000 1 368 37 37 CYS CA C 52.727 0.000 1 369 37 37 CYS CB C 36.648 0.234 1 370 37 37 CYS N N 122.313 0.091 1 371 38 38 ASP H H 7.489 0.010 1 372 38 38 ASP HA H 4.960 0.032 1 373 38 38 ASP HB2 H 2.835 0.020 2 374 38 38 ASP HB3 H 2.304 0.028 2 375 38 38 ASP C C 176.313 0.000 1 376 38 38 ASP CA C 52.050 0.000 1 377 38 38 ASP CB C 43.285 0.098 1 378 38 38 ASP N N 123.325 0.047 1 379 39 39 GLY H H 8.562 0.010 1 380 39 39 GLY HA2 H 3.724 0.029 1 381 39 39 GLY HA3 H 3.718 0.028 1 382 39 39 GLY C C 173.993 0.000 1 383 39 39 GLY CA C 46.296 0.271 1 384 39 39 GLY N N 105.536 0.137 1 385 40 40 GLY H H 7.604 0.009 1 386 40 40 GLY HA2 H 3.699 0.017 2 387 40 40 GLY HA3 H 4.276 0.032 2 388 40 40 GLY C C 172.800 0.000 1 389 40 40 GLY CA C 46.083 0.231 1 390 40 40 GLY N N 114.547 0.036 1 391 41 41 SER H H 8.210 0.012 1 392 41 41 SER HA H 4.892 0.011 1 393 41 41 SER HB2 H 3.796 0.012 1 394 41 41 SER HB3 H 3.794 0.008 1 395 41 41 SER C C 173.384 0.000 1 396 41 41 SER CA C 56.793 0.000 1 397 41 41 SER CB C 66.447 0.270 1 398 41 41 SER N N 115.232 0.028 1 399 42 42 ASN H H 9.293 0.006 1 400 42 42 ASN HA H 4.451 0.011 1 401 42 42 ASN HB2 H 2.850 0.010 2 402 42 42 ASN HB3 H 2.669 0.018 2 403 42 42 ASN HD21 H 6.568 0.006 1 404 42 42 ASN HD22 H 6.651 0.007 1 405 42 42 ASN C C 175.126 0.000 1 406 42 42 ASN CA C 54.954 0.000 1 407 42 42 ASN CB C 38.138 0.200 1 408 42 42 ASN N N 116.982 0.041 1 409 42 42 ASN ND2 N 114.107 0.116 1 410 43 43 GLY H H 8.564 0.004 1 411 43 43 GLY HA2 H 4.103 0.020 2 412 43 43 GLY HA3 H 3.523 0.018 2 413 43 43 GLY C C 174.024 0.000 1 414 43 43 GLY CA C 45.308 0.084 1 415 43 43 GLY N N 104.122 0.079 1 416 44 44 ILE H H 8.372 0.006 1 417 44 44 ILE HA H 4.223 0.027 1 418 44 44 ILE HB H 2.468 0.019 1 419 44 44 ILE HG12 H 1.723 0.019 2 420 44 44 ILE HG13 H 0.727 0.008 2 421 44 44 ILE HG2 H 1.255 0.021 1 422 44 44 ILE HD1 H 0.844 0.018 1 423 44 44 ILE CA C 58.180 0.059 1 424 44 44 ILE CB C 37.599 0.026 1 425 44 44 ILE CG1 C 26.814 0.268 1 426 44 44 ILE CG2 C 17.711 0.034 1 427 44 44 ILE CD1 C 15.277 0.175 1 428 44 44 ILE N N 124.876 0.110 1 429 45 45 PRO HA H 4.359 0.034 1 430 45 45 PRO HB2 H 1.715 0.016 2 431 45 45 PRO HB3 H 2.280 0.012 2 432 45 45 PRO HG2 H 2.279 0.004 2 433 45 45 PRO HG3 H 1.234 0.019 2 434 45 45 PRO HD2 H 3.870 0.029 2 435 45 45 PRO HD3 H 3.012 0.012 2 436 45 45 PRO C C 175.893 0.000 1 437 45 45 PRO CA C 62.950 0.101 1 438 45 45 PRO CB C 31.066 0.133 1 439 45 45 PRO CG C 26.897 0.056 1 440 45 45 PRO CD C 50.904 0.097 1 441 46 46 SER H H 8.513 0.006 1 442 46 46 SER HA H 4.383 0.022 1 443 46 46 SER HB2 H 4.000 0.020 2 444 46 46 SER HB3 H 3.827 0.021 2 445 46 46 SER CA C 58.636 0.130 1 446 46 46 SER CB C 62.150 0.408 1 447 46 46 SER N N 115.972 0.035 1 448 47 47 PRO HA H 4.046 0.012 1 449 47 47 PRO HB2 H 2.140 0.024 2 450 47 47 PRO HB3 H 2.141 0.021 2 451 47 47 PRO HG2 H 2.293 0.026 2 452 47 47 PRO HG3 H 1.904 0.032 2 453 47 47 PRO HD2 H 3.859 0.034 2 454 47 47 PRO HD3 H 3.615 0.033 2 455 47 47 PRO C C 173.897 0.000 1 456 47 47 PRO CA C 64.464 0.105 1 457 47 47 PRO CB C 33.720 0.000 1 458 47 47 PRO CG C 28.157 0.200 1 459 47 47 PRO CD C 50.951 0.079 1 460 48 48 THR H H 7.306 0.011 1 461 48 48 THR HA H 4.881 0.019 1 462 48 48 THR HB H 4.047 0.012 1 463 48 48 THR HG2 H 1.225 0.023 1 464 48 48 THR C C 171.972 0.000 1 465 48 48 THR CA C 59.149 0.000 1 466 48 48 THR CB C 71.078 0.032 1 467 48 48 THR CG2 C 18.883 0.071 1 468 48 48 THR N N 118.805 0.029 1 469 49 49 THR H H 7.975 0.003 1 470 49 49 THR HA H 4.598 0.017 1 471 49 49 THR HB H 4.444 0.014 1 472 49 49 THR HG2 H 1.051 0.020 1 473 49 49 THR C C 173.622 0.000 1 474 49 49 THR CA C 59.686 0.007 1 475 49 49 THR CB C 71.723 0.072 1 476 49 49 THR CG2 C 22.554 0.366 1 477 49 49 THR N N 109.960 0.043 1 478 50 50 THR H H 9.136 0.002 1 479 50 50 THR HA H 4.838 0.010 1 480 50 50 THR HB H 4.719 0.022 1 481 50 50 THR HG2 H 1.200 0.018 1 482 50 50 THR C C 174.673 0.000 1 483 50 50 THR CA C 59.529 0.000 1 484 50 50 THR CB C 72.601 0.000 1 485 50 50 THR CG2 C 22.389 0.304 1 486 50 50 THR N N 112.437 0.023 1 487 51 51 ARG H H 8.571 0.008 1 488 51 51 ARG HA H 3.785 0.015 1 489 51 51 ARG HB2 H 1.563 0.010 2 490 51 51 ARG HB3 H 1.064 0.027 2 491 51 51 ARG HG2 H 0.957 0.048 2 492 51 51 ARG HG3 H 0.588 0.015 2 493 51 51 ARG HD2 H 2.820 0.025 2 494 51 51 ARG HD3 H 2.745 0.028 2 495 51 51 ARG C C 176.005 0.000 1 496 51 51 ARG CA C 58.903 0.134 1 497 51 51 ARG CB C 30.015 0.093 1 498 51 51 ARG CG C 25.971 0.112 1 499 51 51 ARG CD C 43.524 0.120 1 500 51 51 ARG N N 118.333 0.029 1 501 52 52 TYR H H 7.450 0.015 1 502 52 52 TYR HA H 4.753 0.000 1 503 52 52 TYR HB2 H 3.477 0.024 2 504 52 52 TYR HB3 H 2.548 0.015 2 505 52 52 TYR HD1 H 6.881 0.015 3 506 52 52 TYR HD2 H 6.881 0.015 3 507 52 52 TYR HE1 H 6.888 0.015 3 508 52 52 TYR HE2 H 6.888 0.015 3 509 52 52 TYR C C 174.575 0.000 1 510 52 52 TYR CA C 57.745 0.000 1 511 52 52 TYR CB C 40.512 0.146 1 512 52 52 TYR N N 111.232 0.020 1 513 53 53 VAL H H 7.553 0.010 1 514 53 53 VAL HA H 4.829 0.006 1 515 53 53 VAL HB H 2.272 0.017 1 516 53 53 VAL HG1 H 0.923 0.016 1 517 53 53 VAL HG2 H 0.930 0.017 1 518 53 53 VAL CA C 60.926 0.000 1 519 53 53 VAL CB C 33.509 0.163 1 520 53 53 VAL CG1 C 22.995 0.000 2 521 53 53 VAL CG2 C 22.316 0.164 2 522 53 53 VAL N N 121.267 0.073 1 523 54 54 SER H H 8.820 0.009 1 524 54 54 SER HA H 4.241 0.021 1 525 54 54 SER HB2 H 3.814 0.022 2 526 54 54 SER HB3 H 3.416 0.013 2 527 54 54 SER C C 174.851 0.000 1 528 54 54 SER CA C 58.627 0.000 1 529 54 54 SER CB C 63.198 0.276 1 530 54 54 SER N N 119.695 0.045 1 531 55 55 ALA H H 7.503 0.019 1 532 55 55 ALA HA H 4.561 0.032 1 533 55 55 ALA HB H 1.302 0.036 1 534 55 55 ALA C C 177.725 0.000 1 535 55 55 ALA CA C 51.774 0.094 1 536 55 55 ALA CB C 21.410 0.134 1 537 55 55 ALA N N 121.700 0.046 1 538 56 56 MET H H 8.411 0.006 1 539 56 56 MET HA H 5.407 0.015 1 540 56 56 MET HB2 H 2.099 0.031 1 541 56 56 MET HB3 H 2.100 0.037 1 542 56 56 MET HG2 H 2.126 0.028 2 543 56 56 MET HG3 H 2.653 0.020 2 544 56 56 MET C C 174.004 0.000 1 545 56 56 MET CA C 54.755 0.188 1 546 56 56 MET CB C 36.828 0.180 1 547 56 56 MET CG C 31.193 0.124 1 548 56 56 MET N N 116.163 0.138 1 549 57 57 SER H H 8.747 0.006 1 550 57 57 SER HA H 4.645 0.024 1 551 57 57 SER HB2 H 3.819 0.000 2 552 57 57 SER HB3 H 3.795 0.039 1 553 57 57 SER C C 173.169 0.000 1 554 57 57 SER CA C 56.884 0.000 1 555 57 57 SER CB C 66.319 0.203 1 556 57 57 SER N N 112.389 0.037 1 557 58 58 VAL H H 8.982 0.009 1 558 58 58 VAL HA H 5.133 0.016 1 559 58 58 VAL HB H 1.812 0.010 1 560 58 58 VAL HG1 H 0.918 0.017 2 561 58 58 VAL HG2 H 0.824 0.037 2 562 58 58 VAL C C 175.228 0.000 1 563 58 58 VAL CA C 61.454 0.093 1 564 58 58 VAL CB C 34.032 0.254 1 565 58 58 VAL CG1 C 20.822 0.000 2 566 58 58 VAL CG2 C 21.473 0.000 2 567 58 58 VAL N N 121.147 0.060 1 568 59 59 ALA H H 8.834 0.007 1 569 59 59 ALA HA H 5.138 0.008 1 570 59 59 ALA HB H 1.264 0.017 1 571 59 59 ALA C C 176.560 0.000 1 572 59 59 ALA CA C 50.915 0.000 1 573 59 59 ALA CB C 20.354 0.319 1 574 59 59 ALA N N 132.415 0.025 1 575 60 60 LYS H H 9.809 0.002 1 576 60 60 LYS HA H 3.662 0.009 1 577 60 60 LYS HB2 H 1.879 0.017 1 578 60 60 LYS HB3 H 1.873 0.018 1 579 60 60 LYS HG2 H 1.371 0.028 2 580 60 60 LYS HG3 H 1.306 0.021 2 581 60 60 LYS HD2 H 1.604 0.036 1 582 60 60 LYS HD3 H 1.604 0.036 1 583 60 60 LYS HE2 H 2.710 0.026 2 584 60 60 LYS HE3 H 2.962 0.022 2 585 60 60 LYS C C 175.365 0.000 1 586 60 60 LYS CA C 57.142 0.077 1 587 60 60 LYS CB C 29.697 0.162 1 588 60 60 LYS CG C 25.218 0.280 1 589 60 60 LYS N N 127.417 0.037 1 590 61 61 GLY H H 8.120 0.009 1 591 61 61 GLY HA2 H 3.434 0.012 2 592 61 61 GLY HA3 H 4.096 0.031 2 593 61 61 GLY C C 180.829 0.000 1 594 61 61 GLY CA C 45.653 0.138 1 595 61 61 GLY N N 101.581 0.042 1 596 62 62 VAL H H 7.644 0.011 1 597 62 62 VAL HA H 4.400 0.027 1 598 62 62 VAL HB H 2.230 0.018 1 599 62 62 VAL HG1 H 1.088 0.025 2 600 62 62 VAL HG2 H 0.826 0.019 2 601 62 62 VAL C C 178.376 0.000 1 602 62 62 VAL CA C 62.822 0.168 1 603 62 62 VAL CB C 31.610 0.180 1 604 62 62 VAL CG1 C 22.492 0.000 2 605 62 62 VAL CG2 C 21.071 0.000 2 606 62 62 VAL N N 118.072 0.024 1 607 63 63 VAL H H 9.315 0.006 1 608 63 63 VAL HA H 5.137 0.017 1 609 63 63 VAL HB H 2.295 0.018 1 610 63 63 VAL HG1 H 1.358 0.023 2 611 63 63 VAL HG2 H 0.917 0.017 2 612 63 63 VAL C C 174.223 0.000 1 613 63 63 VAL CA C 61.259 0.038 1 614 63 63 VAL CB C 33.546 0.116 1 615 63 63 VAL CG1 C 21.496 0.000 1 616 63 63 VAL CG2 C 21.496 0.000 1 617 63 63 VAL N N 132.194 0.044 1 618 64 64 SER H H 8.969 0.007 1 619 64 64 SER HA H 5.604 0.016 1 620 64 64 SER HB2 H 3.715 0.039 1 621 64 64 SER HB3 H 3.715 0.044 1 622 64 64 SER C C 173.710 0.000 1 623 64 64 SER CA C 56.394 0.141 1 624 64 64 SER CB C 64.231 0.228 1 625 64 64 SER N N 122.646 0.059 1 626 65 65 LEU H H 9.452 0.006 1 627 65 65 LEU HA H 4.935 0.022 1 628 65 65 LEU HB2 H 1.791 0.024 2 629 65 65 LEU HB3 H 1.491 0.030 2 630 65 65 LEU HG H 1.513 0.041 1 631 65 65 LEU HD1 H 0.893 0.038 2 632 65 65 LEU HD2 H 0.735 0.029 2 633 65 65 LEU C C 175.231 0.000 1 634 65 65 LEU CA C 55.289 0.000 1 635 65 65 LEU CB C 44.762 0.032 1 636 65 65 LEU CG C 27.199 0.000 1 637 65 65 LEU N N 123.662 0.029 1 638 66 66 THR H H 8.814 0.011 1 639 66 66 THR HA H 4.596 0.031 1 640 66 66 THR HB H 4.047 0.019 1 641 66 66 THR HG2 H 1.247 0.028 1 642 66 66 THR C C 174.276 0.000 1 643 66 66 THR CA C 62.549 0.000 1 644 66 66 THR CB C 70.094 0.171 1 645 66 66 THR CG2 C 21.756 0.212 1 646 66 66 THR N N 119.756 0.039 1 647 67 67 GLY H H 9.183 0.009 1 648 67 67 GLY HA2 H 3.698 0.008 2 649 67 67 GLY HA3 H 5.029 0.028 2 650 67 67 GLY C C 173.374 0.000 1 651 67 67 GLY CA C 45.458 0.451 1 652 67 67 GLY N N 113.603 0.042 1 653 68 68 GLN H H 7.941 0.010 1 654 68 68 GLN HA H 4.732 0.031 1 655 68 68 GLN HB2 H 2.383 0.010 2 656 68 68 GLN HB3 H 1.924 0.025 2 657 68 68 GLN HG2 H 2.219 0.036 1 658 68 68 GLN HG3 H 2.230 0.031 1 659 68 68 GLN HE21 H 6.865 0.015 1 660 68 68 GLN HE22 H 6.543 0.002 1 661 68 68 GLN C C 174.675 0.000 1 662 68 68 GLN CA C 53.852 0.000 1 663 68 68 GLN CB C 30.891 0.173 1 664 68 68 GLN N N 116.858 0.068 1 665 68 68 GLN NE2 N 111.333 0.098 1 666 69 69 GLU H H 9.292 0.008 1 667 69 69 GLU HA H 3.784 0.012 1 668 69 69 GLU HB2 H 2.726 0.011 2 669 69 69 GLU HB3 H 2.233 0.013 2 670 69 69 GLU HG2 H 2.454 0.009 2 671 69 69 GLU HG3 H 2.242 0.005 2 672 69 69 GLU C C 178.514 0.000 1 673 69 69 GLU CA C 59.074 0.156 1 674 69 69 GLU CB C 27.884 0.117 1 675 69 69 GLU CG C 36.981 0.082 1 676 69 69 GLU N N 123.320 0.038 1 677 70 70 SER H H 9.201 0.019 1 678 70 70 SER HA H 4.286 0.026 1 679 70 70 SER HB2 H 3.814 0.024 2 680 70 70 SER HB3 H 3.968 0.036 2 681 70 70 SER C C 174.775 0.000 1 682 70 70 SER CA C 61.203 0.000 1 683 70 70 SER CB C 62.946 0.207 1 684 70 70 SER N N 122.426 0.086 1 685 71 71 LEU H H 7.839 0.020 1 686 71 71 LEU HA H 4.458 0.019 1 687 71 71 LEU HB2 H 2.057 0.032 2 688 71 71 LEU HB3 H 1.747 0.013 2 689 71 71 LEU HG H 0.898 0.016 1 690 71 71 LEU HD1 H 0.864 0.070 1 691 71 71 LEU HD1 H 0.915 0.018 2 692 71 71 LEU HD1 H 0.864 0.070 1 693 71 71 LEU HD2 H 0.887 0.025 1 694 71 71 LEU HD2 H 0.625 0.005 2 695 71 71 LEU HD2 H 0.887 0.025 1 696 71 71 LEU C C 175.085 0.000 1 697 71 71 LEU CA C 52.672 0.000 1 698 71 71 LEU CB C 40.974 0.236 1 699 71 71 LEU CG C 25.896 0.218 1 700 71 71 LEU CD1 C 23.089 0.129 1 701 71 71 LEU CD2 C 23.128 0.169 1 702 71 71 LEU N N 117.213 0.304 1 703 72 72 ASN H H 7.427 0.005 1 704 72 72 ASN HA H 4.132 0.015 1 705 72 72 ASN HB2 H 2.689 0.019 2 706 72 72 ASN HB3 H 2.952 0.010 2 707 72 72 ASN HD22 H 7.701 0.005 1 708 72 72 ASN C C 175.659 0.000 1 709 72 72 ASN CA C 55.668 0.000 1 710 72 72 ASN CB C 38.582 0.138 1 711 72 72 ASN N N 113.275 0.058 1 712 73 73 GLY H H 8.800 0.007 1 713 73 73 GLY HA2 H 3.522 0.030 2 714 73 73 GLY HA3 H 4.258 0.020 2 715 73 73 GLY C C 173.217 0.000 1 716 73 73 GLY CA C 44.478 0.325 1 717 73 73 GLY N N 115.098 0.040 1 718 74 74 LEU H H 8.013 0.014 1 719 74 74 LEU HA H 4.894 0.035 1 720 74 74 LEU HB2 H 2.186 0.014 2 721 74 74 LEU HB3 H 1.056 0.017 2 722 74 74 LEU HG H 0.751 0.017 1 723 74 74 LEU HD1 H 0.750 0.026 1 724 74 74 LEU HD2 H 0.747 0.026 1 725 74 74 LEU C C 175.327 0.000 1 726 74 74 LEU CA C 54.187 0.000 1 727 74 74 LEU CB C 44.242 0.091 1 728 74 74 LEU CG C 27.443 0.000 1 729 74 74 LEU CD1 C 22.577 0.244 1 730 74 74 LEU CD2 C 22.437 0.227 1 731 74 74 LEU N N 122.245 0.045 1 732 75 75 SER H H 8.775 0.008 1 733 75 75 SER HA H 5.330 0.007 1 734 75 75 SER HB2 H 3.758 0.011 1 735 75 75 SER HB3 H 3.757 0.010 1 736 75 75 SER C C 172.595 0.000 1 737 75 75 SER CA C 56.770 0.104 1 738 75 75 SER CB C 65.294 0.123 1 739 75 75 SER N N 121.977 0.041 1 740 76 76 VAL H H 8.976 0.011 1 741 76 76 VAL HA H 4.821 0.021 1 742 76 76 VAL HB H 1.475 0.023 1 743 76 76 VAL HG1 H 0.507 0.007 2 744 76 76 VAL HG2 H -0.135 0.006 2 745 76 76 VAL C C 174.466 0.000 1 746 76 76 VAL CA C 60.866 0.000 1 747 76 76 VAL CB C 34.123 0.091 1 748 76 76 VAL CG1 C 22.302 0.052 2 749 76 76 VAL CG2 C 20.185 0.000 2 750 76 76 VAL N N 125.575 0.062 1 751 77 77 VAL H H 8.485 0.012 1 752 77 77 VAL HA H 4.703 0.026 1 753 77 77 VAL HB H 1.809 0.021 1 754 77 77 VAL HG1 H 0.819 0.027 2 755 77 77 VAL HG2 H 0.743 0.032 2 756 77 77 VAL C C 175.752 0.000 1 757 77 77 VAL CA C 61.534 0.000 1 758 77 77 VAL CB C 34.221 0.120 1 759 77 77 VAL CG1 C 21.020 0.000 2 760 77 77 VAL CG2 C 20.672 0.238 2 761 77 77 VAL N N 126.181 0.041 1 762 78 78 MET H H 9.628 0.006 1 763 78 78 MET HA H 5.651 0.023 1 764 78 78 MET HB2 H 2.116 0.021 1 765 78 78 MET HB3 H 2.116 0.022 1 766 78 78 MET HG2 H 1.622 0.016 2 767 78 78 MET HG3 H 1.285 0.036 2 768 78 78 MET C C 175.004 0.000 1 769 78 78 MET CA C 52.298 0.062 1 770 78 78 MET CB C 31.338 0.096 1 771 78 78 MET CG C 29.388 0.132 1 772 78 78 MET N N 130.950 0.044 1 773 79 79 THR H H 9.040 0.011 1 774 79 79 THR HB H 3.944 0.007 1 775 79 79 THR CA C 59.598 0.000 1 776 79 79 THR CB C 70.810 0.094 1 777 79 79 THR N N 121.242 0.096 1 778 80 80 PRO HA H 4.062 0.022 1 779 80 80 PRO HB2 H 1.067 0.023 2 780 80 80 PRO HB3 H -0.232 0.009 2 781 80 80 PRO HG2 H 1.863 0.015 2 782 80 80 PRO HG3 H 1.530 0.025 2 783 80 80 PRO HD2 H 4.034 0.028 2 784 80 80 PRO HD3 H 3.621 0.018 2 785 80 80 PRO C C 175.686 0.000 1 786 80 80 PRO CA C 61.621 0.000 1 787 80 80 PRO CB C 29.801 0.076 1 788 80 80 PRO CG C 26.283 0.218 1 789 80 80 PRO CD C 50.974 0.150 1 790 81 81 GLY H H 8.343 0.004 1 791 81 81 GLY CA C 44.289 0.000 1 792 81 81 GLY N N 109.999 0.023 1 793 82 82 TRP HD1 H 7.336 0.000 1 794 82 82 TRP HE1 H 10.281 0.007 1 795 82 82 TRP CB C 29.963 0.000 1 796 82 82 TRP NE1 N 129.625 0.027 1 797 84 84 ASN HA H 4.048 0.006 1 798 84 84 ASN HB2 H 2.753 0.006 1 799 84 84 ASN HB3 H 2.752 0.006 1 800 84 84 ASN C C 175.771 0.000 1 801 84 84 ASN CA C 55.745 0.000 1 802 84 84 ASN CB C 38.324 0.065 1 803 85 85 ALA H H 8.057 0.005 1 804 85 85 ALA HA H 4.243 0.008 1 805 85 85 ALA HB H 1.247 0.023 1 806 85 85 ALA C C 178.703 0.000 1 807 85 85 ALA CA C 53.545 0.000 1 808 85 85 ALA CB C 18.940 0.242 1 809 85 85 ALA N N 120.346 0.041 1 810 86 86 ASN H H 8.166 0.022 1 811 86 86 ASN HA H 4.609 0.005 1 812 86 86 ASN HB2 H 2.536 0.010 2 813 86 86 ASN HB3 H 2.206 0.020 2 814 86 86 ASN HD21 H 7.585 0.001 1 815 86 86 ASN HD22 H 6.858 0.010 1 816 86 86 ASN C C 174.934 0.000 1 817 86 86 ASN CA C 53.502 0.000 1 818 86 86 ASN CB C 40.564 0.115 1 819 86 86 ASN N N 113.214 0.000 1 820 86 86 ASN ND2 N 113.499 0.119 1 821 87 87 GLY H H 7.884 0.004 1 822 87 87 GLY CA C 45.223 0.000 1 823 87 87 GLY N N 111.400 0.034 1 824 88 88 VAL HA H 4.984 0.000 1 825 88 88 VAL HB H 2.186 0.011 1 826 88 88 VAL HG1 H 0.932 0.022 2 827 88 88 VAL HG2 H 1.077 0.000 2 828 89 89 THR H H 8.162 0.003 1 829 89 89 THR HA H 4.681 0.006 1 830 89 89 THR HB H 4.196 0.013 1 831 89 89 THR CA C 61.704 0.000 1 832 89 89 THR CB C 68.851 0.000 1 833 89 89 THR N N 119.521 0.048 1 834 90 90 GLY HA2 H 4.241 0.016 1 835 90 90 GLY HA3 H 4.236 0.012 1 836 90 90 GLY C C 181.221 0.000 1 837 90 90 GLY CA C 44.580 0.000 1 838 91 91 TRP H H 8.345 0.015 1 839 91 91 TRP HA H 4.863 0.029 1 840 91 91 TRP HB2 H 2.801 0.025 2 841 91 91 TRP HB3 H 2.610 0.030 2 842 91 91 TRP HD1 H 7.265 0.019 1 843 91 91 TRP HE1 H 11.639 0.007 1 844 91 91 TRP C C 174.696 0.000 1 845 91 91 TRP CA C 56.888 0.000 1 846 91 91 TRP CB C 31.762 0.374 1 847 91 91 TRP N N 117.838 0.080 1 848 91 91 TRP NE1 N 134.276 0.027 1 849 92 92 ALA H H 8.966 0.010 1 850 92 92 ALA HA H 4.849 0.046 1 851 92 92 ALA HB H 1.440 0.024 1 852 92 92 ALA C C 176.196 0.000 1 853 92 92 ALA CA C 50.526 0.000 1 854 92 92 ALA CB C 21.036 0.082 1 855 92 92 ALA N N 126.382 0.046 1 856 93 93 ARG H H 8.614 0.017 1 857 93 93 ARG HA H 5.571 0.009 1 858 93 93 ARG HB2 H 1.739 0.023 2 859 93 93 ARG HB3 H 1.596 0.020 2 860 93 93 ARG HG2 H 1.608 0.017 2 861 93 93 ARG HG3 H 1.733 0.023 2 862 93 93 ARG HD2 H 3.365 0.014 2 863 93 93 ARG HD3 H 3.032 0.015 2 864 93 93 ARG C C 175.269 0.000 1 865 93 93 ARG CA C 53.443 0.140 1 866 93 93 ARG CB C 33.522 0.095 1 867 93 93 ARG CG C 27.031 0.110 1 868 93 93 ARG CD C 43.879 0.110 1 869 93 93 ARG N N 119.119 0.045 1 870 94 94 ASN H H 8.520 0.020 1 871 94 94 ASN HA H 4.952 0.044 1 872 94 94 ASN HB2 H 2.783 0.020 2 873 94 94 ASN HB3 H 2.537 0.012 2 874 94 94 ASN HD22 H 6.810 0.011 1 875 94 94 ASN C C 173.905 0.000 1 876 94 94 ASN CA C 52.875 0.000 1 877 94 94 ASN CB C 41.188 0.077 1 878 94 94 ASN N N 123.014 0.030 1 879 94 94 ASN ND2 N 112.210 0.059 1 880 95 95 CYS H H 9.302 0.005 1 881 95 95 CYS HA H 4.817 0.023 1 882 95 95 CYS HB2 H 3.540 0.018 2 883 95 95 CYS HB3 H 2.591 0.025 2 884 95 95 CYS C C 172.689 0.000 1 885 95 95 CYS CA C 56.922 0.000 1 886 95 95 CYS CB C 46.248 0.046 1 887 95 95 CYS N N 124.138 0.069 1 888 96 96 ASN H H 9.053 0.005 1 889 96 96 ASN HA H 4.937 0.014 1 890 96 96 ASN HB2 H 2.708 0.015 1 891 96 96 ASN HB3 H 2.705 0.012 1 892 96 96 ASN HD22 H 6.822 0.002 1 893 96 96 ASN C C 173.661 0.000 1 894 96 96 ASN CA C 52.964 0.000 1 895 96 96 ASN CB C 40.095 0.190 1 896 96 96 ASN N N 122.613 0.041 1 897 96 96 ASN ND2 N 111.829 0.000 1 898 97 97 ILE H H 8.307 0.015 1 899 97 97 ILE HA H 4.483 0.015 1 900 97 97 ILE HB H 1.976 0.020 1 901 97 97 ILE HG12 H 1.454 0.013 2 902 97 97 ILE HG13 H 0.981 0.005 2 903 97 97 ILE HG2 H 0.846 0.014 1 904 97 97 ILE HD1 H 0.845 0.013 1 905 97 97 ILE C C 173.928 0.000 1 906 97 97 ILE CA C 60.123 0.000 1 907 97 97 ILE CB C 39.475 0.046 1 908 97 97 ILE CG1 C 29.275 0.149 1 909 97 97 ILE CG2 C 15.588 0.143 1 910 97 97 ILE CD1 C 15.528 0.151 1 911 97 97 ILE N N 122.688 0.077 1 912 98 98 GLN H H 8.760 0.012 1 913 98 98 GLN HA H 4.233 0.014 1 914 98 98 GLN HB2 H 2.066 0.013 1 915 98 98 GLN HB3 H 2.066 0.013 1 916 98 98 GLN HG2 H 2.376 0.005 1 917 98 98 GLN HG3 H 2.376 0.005 1 918 98 98 GLN C C 176.610 0.000 1 919 98 98 GLN CA C 57.096 0.000 1 920 98 98 GLN CB C 28.813 0.091 1 921 98 98 GLN CG C 33.912 0.138 1 922 98 98 GLN N N 127.022 0.016 1 923 99 99 SER H H 8.258 0.014 1 924 99 99 SER HA H 4.228 0.037 1 925 99 99 SER HB2 H 3.950 0.039 1 926 99 99 SER HB3 H 3.946 0.038 1 927 99 99 SER C C 173.898 0.000 1 928 99 99 SER CA C 58.071 0.000 1 929 99 99 SER CB C 62.689 0.168 1 930 99 99 SER N N 112.368 0.032 1 931 100 100 ASP H H 7.744 0.010 1 932 100 100 ASP HA H 4.721 0.031 1 933 100 100 ASP HB2 H 2.857 0.016 2 934 100 100 ASP HB3 H 2.397 0.017 2 935 100 100 ASP C C 174.569 0.000 1 936 100 100 ASP CA C 53.388 0.000 1 937 100 100 ASP CB C 41.103 0.186 1 938 100 100 ASP N N 120.156 0.052 1 939 101 101 SER H H 8.830 0.005 1 940 101 101 SER HA H 4.197 0.024 1 941 101 101 SER HB2 H 3.907 0.007 1 942 101 101 SER HB3 H 3.905 0.005 1 943 101 101 SER C C 176.722 0.000 1 944 101 101 SER CA C 61.276 0.000 1 945 101 101 SER CB C 62.667 0.214 1 946 101 101 SER N N 121.733 0.076 1 947 102 102 ALA H H 8.323 0.011 1 948 102 102 ALA HA H 4.196 0.013 1 949 102 102 ALA HB H 1.440 0.017 1 950 102 102 ALA C C 180.973 0.000 1 951 102 102 ALA CA C 54.628 0.158 1 952 102 102 ALA CB C 17.849 0.133 1 953 102 102 ALA N N 124.927 0.096 1 954 103 103 LEU H H 7.989 0.017 1 955 103 103 LEU HA H 4.062 0.021 1 956 103 103 LEU HB2 H 1.483 0.031 1 957 103 103 LEU HB3 H 1.495 0.049 1 958 103 103 LEU HG H 0.876 0.029 1 959 103 103 LEU C C 178.143 0.000 1 960 103 103 LEU CA C 57.056 0.000 1 961 103 103 LEU CB C 40.793 0.000 1 962 103 103 LEU CG C 25.923 0.186 1 963 103 103 LEU CD1 C 23.358 0.000 2 964 103 103 LEU CD2 C 25.973 0.000 2 965 103 103 LEU N N 122.236 0.150 1 966 104 104 GLN H H 8.209 0.018 1 967 104 104 GLN HA H 3.452 0.023 1 968 104 104 GLN HB2 H 2.238 0.024 2 969 104 104 GLN HB3 H 2.104 0.014 2 970 104 104 GLN HG2 H 2.248 0.033 1 971 104 104 GLN HG3 H 2.218 0.002 2 972 104 104 GLN C C 177.810 0.000 1 973 104 104 GLN CA C 61.281 0.122 1 974 104 104 GLN CB C 28.288 0.229 1 975 104 104 GLN CG C 33.721 0.118 1 976 104 104 GLN N N 120.728 0.043 1 977 105 105 GLN H H 8.170 0.019 1 978 105 105 GLN HA H 3.966 0.026 1 979 105 105 GLN HB2 H 2.106 0.027 2 980 105 105 GLN HB3 H 2.096 0.026 2 981 105 105 GLN HG2 H 2.502 0.003 2 982 105 105 GLN HG3 H 2.357 0.000 2 983 105 105 GLN HE22 H 6.846 0.005 1 984 105 105 GLN C C 178.144 0.000 1 985 105 105 GLN CA C 58.681 0.098 1 986 105 105 GLN CB C 28.597 0.153 1 987 105 105 GLN CG C 34.025 0.106 1 988 105 105 GLN N N 117.072 0.041 1 989 105 105 GLN NE2 N 112.369 0.035 1 990 106 106 ALA H H 7.959 0.018 1 991 106 106 ALA HA H 4.192 0.015 1 992 106 106 ALA HB H 1.339 0.032 1 993 106 106 ALA C C 179.472 0.000 1 994 106 106 ALA CA C 54.628 0.158 1 995 106 106 ALA CB C 17.997 0.125 1 996 106 106 ALA N N 121.999 0.166 1 997 107 107 CYS H H 8.504 0.010 1 998 107 107 CYS HA H 4.091 0.010 1 999 107 107 CYS HB2 H 3.648 0.011 2 1000 107 107 CYS HB3 H 2.853 0.016 2 1001 107 107 CYS C C 175.067 0.000 1 1002 107 107 CYS CA C 60.013 0.000 1 1003 107 107 CYS CB C 38.192 0.033 1 1004 107 107 CYS N N 118.273 0.097 1 1005 108 108 GLU H H 8.311 0.011 1 1006 108 108 GLU HA H 3.671 0.010 1 1007 108 108 GLU HB2 H 1.974 0.026 1 1008 108 108 GLU HB3 H 1.974 0.025 1 1009 108 108 GLU HG2 H 2.724 0.029 2 1010 108 108 GLU HG3 H 1.978 0.018 2 1011 108 108 GLU C C 178.331 0.000 1 1012 108 108 GLU CA C 59.383 0.067 1 1013 108 108 GLU CB C 29.080 0.231 1 1014 108 108 GLU CG C 37.846 0.114 1 1015 108 108 GLU N N 122.002 0.126 1 1016 109 109 ASP H H 7.823 0.008 1 1017 109 109 ASP HA H 4.459 0.014 1 1018 109 109 ASP HB2 H 2.794 0.033 2 1019 109 109 ASP HB3 H 2.708 0.014 2 1020 109 109 ASP C C 177.908 0.000 1 1021 109 109 ASP CA C 56.588 0.000 1 1022 109 109 ASP CB C 41.298 0.079 1 1023 109 109 ASP N N 117.595 0.134 1 1024 110 110 VAL H H 7.973 0.011 1 1025 110 110 VAL HA H 3.654 0.003 1 1026 110 110 VAL HB H 1.917 0.019 1 1027 110 110 VAL HG1 H 0.989 0.025 2 1028 110 110 VAL HG2 H 0.464 0.008 2 1029 110 110 VAL C C 177.134 0.000 1 1030 110 110 VAL CA C 65.926 0.327 1 1031 110 110 VAL CB C 32.564 0.053 1 1032 110 110 VAL CG1 C 21.833 0.000 2 1033 110 110 VAL CG2 C 23.407 0.000 2 1034 110 110 VAL N N 119.410 0.045 1 1035 111 111 PHE H H 8.361 0.010 1 1036 111 111 PHE HA H 4.085 0.011 1 1037 111 111 PHE HB2 H 3.014 0.029 2 1038 111 111 PHE HB3 H 2.778 0.030 2 1039 111 111 PHE HD1 H 7.330 0.019 3 1040 111 111 PHE HD2 H 7.330 0.019 3 1041 111 111 PHE HE1 H 6.886 0.011 3 1042 111 111 PHE HE2 H 6.886 0.011 3 1043 111 111 PHE HZ H 6.703 0.015 1 1044 111 111 PHE C C 173.740 0.000 1 1045 111 111 PHE CA C 58.861 0.000 1 1046 111 111 PHE CB C 37.106 0.000 1 1047 111 111 PHE N N 117.292 0.108 1 1048 112 112 ARG H H 6.965 0.009 1 1049 112 112 ARG HA H 4.234 0.022 1 1050 112 112 ARG HB2 H 1.772 0.019 1 1051 112 112 ARG HB3 H 1.768 0.020 1 1052 112 112 ARG HG2 H 1.536 0.029 1 1053 112 112 ARG HG3 H 1.516 0.039 1 1054 112 112 ARG HD2 H 3.187 0.016 1 1055 112 112 ARG HD3 H 3.188 0.018 1 1056 112 112 ARG C C 175.365 0.000 1 1057 112 112 ARG CA C 56.399 0.000 1 1058 112 112 ARG CB C 30.741 0.092 1 1059 112 112 ARG CG C 27.025 0.086 1 1060 112 112 ARG CD C 43.440 0.073 1 1061 112 112 ARG N N 121.154 0.021 1 1062 113 113 PHE H H 8.703 0.009 1 1063 113 113 PHE HA H 4.710 0.045 1 1064 113 113 PHE HB2 H 3.402 0.013 2 1065 113 113 PHE HB3 H 2.978 0.022 2 1066 113 113 PHE HD1 H 7.284 0.018 3 1067 113 113 PHE HD2 H 7.284 0.018 3 1068 113 113 PHE HE1 H 7.176 0.012 3 1069 113 113 PHE HE2 H 7.176 0.012 3 1070 113 113 PHE C C 174.953 0.000 1 1071 113 113 PHE CA C 57.154 0.000 1 1072 113 113 PHE CB C 40.106 0.187 1 1073 113 113 PHE CE1 C 130.804 0.000 3 1074 113 113 PHE CE2 C 130.804 0.000 3 1075 113 113 PHE N N 125.517 0.025 1 1076 114 114 ASP H H 8.403 0.014 1 1077 114 114 ASP HA H 4.657 0.001 1 1078 114 114 ASP HB2 H 2.696 0.022 2 1079 114 114 ASP HB3 H 2.590 0.016 2 1080 114 114 ASP C C 175.721 0.000 1 1081 114 114 ASP CA C 54.183 0.000 1 1082 114 114 ASP CB C 41.158 0.187 1 1083 114 114 ASP N N 122.936 0.067 1 1084 115 115 ASP H H 8.373 0.006 1 1085 115 115 ASP HA H 4.498 0.037 1 1086 115 115 ASP HB2 H 2.698 0.020 1 1087 115 115 ASP HB3 H 2.703 0.023 1 1088 115 115 ASP C C 176.678 0.000 1 1089 115 115 ASP CA C 54.612 0.000 1 1090 115 115 ASP CB C 41.056 0.159 1 1091 115 115 ASP N N 121.255 0.060 1 1092 116 116 ALA H H 8.374 0.007 1 1093 116 116 ALA HA H 4.205 0.006 1 1094 116 116 ALA HB H 1.351 0.022 1 1095 116 116 ALA C C 177.929 0.000 1 1096 116 116 ALA CA C 53.339 0.000 1 1097 116 116 ALA CB C 18.732 0.128 1 1098 116 116 ALA N N 124.720 0.161 1 1099 117 117 ASN H H 8.414 0.013 1 1100 117 117 ASN HA H 4.656 0.009 1 1101 117 117 ASN HB2 H 2.696 0.014 2 1102 117 117 ASN HB3 H 2.828 0.024 2 1103 117 117 ASN C C 175.226 0.000 1 1104 117 117 ASN CA C 53.420 0.000 1 1105 117 117 ASN CB C 38.437 0.160 1 1106 117 117 ASN N N 116.003 0.159 1 1107 118 118 LEU H H 7.923 0.021 1 1108 118 118 LEU HA H 4.356 0.029 1 1109 118 118 LEU HB2 H 1.621 0.023 1 1110 118 118 LEU HB3 H 1.597 0.045 1 1111 118 118 LEU HG H 1.592 0.043 1 1112 118 118 LEU HD1 H 0.907 0.000 2 1113 118 118 LEU HD1 H 0.890 0.030 1 1114 118 118 LEU HD2 H 0.907 0.030 1 1115 118 118 LEU HD2 H 0.800 0.000 2 1116 118 118 LEU HD2 H 0.907 0.030 1 1117 118 118 LEU C C 177.135 0.000 1 1118 118 118 LEU CA C 55.272 0.036 1 1119 118 118 LEU CB C 41.935 0.193 1 1120 118 118 LEU CG C 27.060 0.081 1 1121 118 118 LEU CD1 C 23.344 0.000 2 1122 118 118 LEU CD2 C 25.634 0.327 2 1123 118 118 LEU N N 121.829 0.029 1 1124 119 119 VAL H H 8.187 0.010 1 1125 119 119 VAL HA H 4.288 0.011 1 1126 119 119 VAL HB H 2.032 0.007 1 1127 119 119 VAL HG1 H 0.913 0.019 1 1128 119 119 VAL HG2 H 0.911 0.009 1 1129 119 119 VAL CA C 59.970 0.056 1 1130 119 119 VAL CB C 32.466 0.066 1 1131 119 119 VAL CG1 C 21.206 0.257 1 1132 119 119 VAL CG2 C 21.050 0.131 1 1133 119 119 VAL N N 122.679 0.027 1 1134 120 120 PRO HA H 4.373 0.004 1 1135 120 120 PRO HB2 H 1.816 0.049 2 1136 120 120 PRO HB3 H 2.250 0.013 2 1137 120 120 PRO HG2 H 1.984 0.021 1 1138 120 120 PRO HG3 H 1.984 0.021 1 1139 120 120 PRO HD2 H 3.601 0.017 2 1140 120 120 PRO HD3 H 3.845 0.013 2 1141 120 120 PRO C C 176.962 0.000 1 1142 120 120 PRO CA C 62.953 0.085 1 1143 120 120 PRO CB C 31.981 0.208 1 1144 120 120 PRO CG C 27.830 0.070 1 1145 120 120 PRO CD C 50.899 0.047 1 1146 121 121 ARG H H 8.514 0.015 1 1147 121 121 ARG HA H 4.261 0.018 1 1148 121 121 ARG HB2 H 1.793 0.028 1 1149 121 121 ARG HB3 H 1.789 0.034 1 1150 121 121 ARG HG2 H 1.699 0.027 1 1151 121 121 ARG HG3 H 1.671 0.049 1 1152 121 121 ARG HD2 H 3.162 0.010 1 1153 121 121 ARG HD3 H 3.162 0.012 1 1154 121 121 ARG C C 177.103 0.000 1 1155 121 121 ARG CA C 56.399 0.000 1 1156 121 121 ARG CB C 30.659 0.185 1 1157 121 121 ARG CG C 27.081 0.099 1 1158 121 121 ARG CD C 43.368 0.051 1 1159 121 121 ARG N N 121.885 0.037 1 1160 122 122 GLY H H 8.507 0.019 1 1161 122 122 GLY HA2 H 3.953 0.006 1 1162 122 122 GLY HA3 H 3.954 0.007 1 1163 122 122 GLY C C 174.246 0.000 1 1164 122 122 GLY CA C 45.110 0.136 1 1165 122 122 GLY N N 110.205 0.027 1 1166 123 123 SER H H 8.353 0.022 1 1167 123 123 SER HA H 4.393 0.023 1 1168 123 123 SER HB2 H 3.849 0.036 1 1169 123 123 SER HB3 H 3.852 0.037 1 1170 123 123 SER C C 175.218 0.000 1 1171 123 123 SER CA C 58.681 0.150 1 1172 123 123 SER CB C 63.635 0.000 1 1173 123 123 SER N N 115.882 0.046 1 1174 124 124 GLY H H 8.608 0.001 1 1175 124 124 GLY HA2 H 3.939 0.016 1 1176 124 124 GLY HA3 H 3.940 0.014 1 1177 124 124 GLY C C 174.296 0.000 1 1178 124 124 GLY CA C 45.315 0.232 1 1179 124 124 GLY N N 111.089 0.004 1 1180 125 125 LEU H H 8.079 0.009 1 1181 125 125 LEU HA H 4.251 0.017 1 1182 125 125 LEU HB2 H 1.525 0.032 1 1183 125 125 LEU HB3 H 1.514 0.036 1 1184 125 125 LEU HG H 1.512 0.029 1 1185 125 125 LEU HD1 H 0.852 0.031 1 1186 125 125 LEU HD1 H 0.852 0.000 1 1187 125 125 LEU HD1 H 0.852 0.031 1 1188 125 125 LEU HD2 H 0.851 0.021 1 1189 125 125 LEU C C 177.520 0.000 1 1190 125 125 LEU CA C 55.640 0.000 1 1191 125 125 LEU CB C 41.897 0.154 1 1192 125 125 LEU CG C 27.051 0.124 1 1193 125 125 LEU CD1 C 24.962 0.000 2 1194 125 125 LEU CD2 C 23.685 0.615 2 1195 125 125 LEU N N 121.110 0.055 1 1196 126 126 GLU H H 8.508 0.009 1 1197 126 126 GLU HA H 4.097 0.029 1 1198 126 126 GLU HB2 H 1.851 0.028 1 1199 126 126 GLU HB3 H 1.855 0.024 1 1200 126 126 GLU HG2 H 2.126 0.031 1 1201 126 126 GLU HG3 H 2.127 0.030 1 1202 126 126 GLU C C 176.269 0.000 1 1203 126 126 GLU CA C 56.832 0.000 1 1204 126 126 GLU CB C 29.764 0.000 1 1205 126 126 GLU CG C 35.995 0.130 1 1206 126 126 GLU N N 120.917 0.102 1 1207 127 127 HIS H H 8.252 0.000 1 1208 127 127 HIS HB2 H 3.163 0.000 1 1209 127 127 HIS HB3 H 3.163 0.000 1 1210 127 127 HIS C C 173.903 0.000 1 1211 127 127 HIS CA C 55.952 0.000 1 1212 127 127 HIS CB C 30.459 0.000 1 1213 127 127 HIS N N 119.694 0.000 1 1214 128 128 HIS H H 8.020 0.025 1 1215 128 128 HIS HB2 H 3.126 0.000 1 1216 128 128 HIS HB3 H 3.126 0.000 1 1217 128 128 HIS CA C 57.255 0.000 1 1218 128 128 HIS CB C 30.459 0.000 1 1219 128 128 HIS N N 125.523 0.023 1 stop_ save_