data_26919 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments and secondary structure of PulG, the major pseudopilin from Klebsiella oxytoca Type 2 Secretion System ; _BMRB_accession_number 26919 _BMRB_flat_file_name bmr26919.str _Entry_type original _Submission_date 2016-10-19 _Accession_date 2016-10-19 _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 Lopez-Castilla Aracelys . . 2 Vitorge Bruno . . 3 Khoury Lea . . 4 Morellet Nelly . . 5 Francetic Olivera . . 6 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" 542 "13C chemical shifts" 421 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-13 update BMRB 'update entry citation' 2017-04-26 original author 'original release' stop_ _Original_release_date 2016-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N and 13C resonance assignments and secondary structure of PulG, the major pseudopilin from Klebsiella oxytoca type 2 secretion system ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28258547 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lopez-Castilla Aracelys . . 2 Vitorge Bruno . . 3 Khoury Lea . . 4 Morellet Nelly . . 5 Francetic Olivera . . 6 Izadi-Pruneyre Nadia . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 155 _Page_last 158 _Year 2017 _Details . loop_ _Keyword 'Klebsiella oxytoca' NMR PulG 'Type II secretion system' 'chemical shift assignments' 'major pseudopilin' 'secondary structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PulG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PulG $PulG stop_ _System_molecular_weight 12912.1838 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PulG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PulG _Molecular_mass 12912.1838 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MGNKEKADRQKVVSDLVALE GALDMYKLDNSRYPTTEQGL QALVSAPSAEPHARNYPEGG YIRRLPQDPWGSDYQLLSPG QHGQVDIFSLGPDGVPESND DIGNWTIGFHHHHHHK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ASN 4 LYS 5 GLU 6 LYS 7 ALA 8 ASP 9 ARG 10 GLN 11 LYS 12 VAL 13 VAL 14 SER 15 ASP 16 LEU 17 VAL 18 ALA 19 LEU 20 GLU 21 GLY 22 ALA 23 LEU 24 ASP 25 MET 26 TYR 27 LYS 28 LEU 29 ASP 30 ASN 31 SER 32 ARG 33 TYR 34 PRO 35 THR 36 THR 37 GLU 38 GLN 39 GLY 40 LEU 41 GLN 42 ALA 43 LEU 44 VAL 45 SER 46 ALA 47 PRO 48 SER 49 ALA 50 GLU 51 PRO 52 HIS 53 ALA 54 ARG 55 ASN 56 TYR 57 PRO 58 GLU 59 GLY 60 GLY 61 TYR 62 ILE 63 ARG 64 ARG 65 LEU 66 PRO 67 GLN 68 ASP 69 PRO 70 TRP 71 GLY 72 SER 73 ASP 74 TYR 75 GLN 76 LEU 77 LEU 78 SER 79 PRO 80 GLY 81 GLN 82 HIS 83 GLY 84 GLN 85 VAL 86 ASP 87 ILE 88 PHE 89 SER 90 LEU 91 GLY 92 PRO 93 ASP 94 GLY 95 VAL 96 PRO 97 GLU 98 SER 99 ASN 100 ASP 101 ASP 102 ILE 103 GLY 104 ASN 105 TRP 106 THR 107 ILE 108 GLY 109 PHE 110 HIS 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS 116 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PulG 'Klebsiella pneumoniae' 571 Bacteria . Klebsiella oxytoca 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 $PulG 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 pCHAP7013 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'in 50 mM HEPES pH 7 50 mM 1 mM CaCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PulG 0.6 mM '[U-99% 13C; U-99% 15N]' HEPES 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % '[U-100% 2H]' CaCl2 1.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'in 50 mM HEPES pH 7 50 mM 1 mM CaCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PulG 0.6 mM '[U-99% 13C; U-99% 15N]' HEPES 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % '[U-100% 2H]' CaCl2 1.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'spectra analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version unknown loop_ _Vendor _Address _Electronic_address 'Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A' . . stop_ loop_ _Task Processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityInova _Field_strength 600 _Details . save_ save_Bruker _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_1046_cbcaconh_(H[N[co[{CA|ca[C]}]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1046_cbcaconh (H[N[co[{CA|ca[C]}]]])' _Sample_label $sample_1 save_ save_1048_hncaco_(H[N[ca[CO]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1048_hncaco (H[N[ca[CO]]])' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_1059_c_co_nh_(H[N[co[{CA|ca[C]}]]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1059_c_co_nh (H[N[co[{CA|ca[C]}]]])' _Sample_label $sample_1 save_ save_1061_hcconh_(HccoNH)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1061_hcconh (HccoNH)' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_1063_hbcbcgcdhd_(hbCBcgcdHD)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1063_hbcbcgcdhd (hbCBcgcdHD)' _Sample_label $sample_1 save_ save_1062_hbcbcgcdcehe_(hbCBcgcdceHE)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1062_hbcbcgcdcehe (hbCBcgcdceHE)' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC/HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _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' 0.100 . M pH 7.000 . pH pressure 1.000 . atm temperature 298.000 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCACB' '2D 1H-15N HSQC/HMQC' '1046_cbcaconh (H[N[co[{CA|ca[C]}]]])' '1048_hncaco (H[N[ca[CO]]])' '3D HNCO' '1059_c_co_nh (H[N[co[{CA|ca[C]}]]])' '1061_hcconh (HccoNH)' '3D HCCH-TOCSY' '2D 1H-13C HSQC/HMQC' '1063_hbcbcgcdhd (hbCBcgcdHD)' '1062_hbcbcgcdcehe (hbCBcgcdceHE)' 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 PulG _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 4 4 LYS C C 177.301 0.03 1 2 5 5 GLU H H 8.322 0.003 1 3 5 5 GLU HA H 4.218 0.006 1 4 5 5 GLU HB2 H 2.032 0.005 1 5 5 5 GLU HB3 H 2.032 0.005 1 6 5 5 GLU HG2 H 2.439 0.003 1 7 5 5 GLU HG3 H 2.439 0.003 1 8 5 5 GLU C C 179.505 0.03 1 9 5 5 GLU CA C 59.850 0.019 1 10 5 5 GLU CB C 29.221 0.035 1 11 5 5 GLU CG C 36.945 0.008 1 12 5 5 GLU N N 119.326 0.075 1 13 6 6 LYS H H 8.079 0.003 1 14 6 6 LYS HA H 4.051 0.005 1 15 6 6 LYS HB2 H 1.845 0.005 1 16 6 6 LYS HB3 H 1.845 0.005 1 17 6 6 LYS HG2 H 1.658 0.013 1 18 6 6 LYS HG3 H 1.658 0.013 1 19 6 6 LYS C C 178.720 0.016 1 20 6 6 LYS CA C 59.529 0.001 1 21 6 6 LYS CB C 32.716 0.038 1 22 6 6 LYS CG C 25.343 0.047 1 23 6 6 LYS CD C 29.540 0.03 1 24 6 6 LYS N N 119.537 0.04 1 25 7 7 ALA H H 7.995 0.002 1 26 7 7 ALA HA H 4.135 0.005 1 27 7 7 ALA HB H 1.475 0.001 1 28 7 7 ALA C C 180.853 0.012 1 29 7 7 ALA CA C 54.983 0.005 1 30 7 7 ALA CB C 18.045 0.039 1 31 7 7 ALA N N 123.468 0.064 1 32 8 8 ASP H H 8.748 0.003 1 33 8 8 ASP HA H 4.225 0.002 1 34 8 8 ASP HB2 H 2.256 0.002 2 35 8 8 ASP HB3 H 2.868 0.005 2 36 8 8 ASP C C 178.044 0.02 1 37 8 8 ASP CA C 57.222 0.014 1 38 8 8 ASP CB C 39.917 0.065 1 39 8 8 ASP N N 121.273 0.027 1 40 9 9 ARG H H 7.994 0.004 1 41 9 9 ARG HA H 3.962 0.005 1 42 9 9 ARG HB2 H 1.976 0.0 1 43 9 9 ARG HB3 H 1.976 0.0 1 44 9 9 ARG HG2 H 1.761 0.005 1 45 9 9 ARG HG3 H 1.761 0.005 1 46 9 9 ARG HD2 H 3.202 0.0 1 47 9 9 ARG HD3 H 3.202 0.0 1 48 9 9 ARG C C 177.996 0.048 1 49 9 9 ARG CA C 59.911 0.001 1 50 9 9 ARG CB C 29.332 0.039 1 51 9 9 ARG CG C 28.560 0.015 1 52 9 9 ARG CD C 43.013 0.041 1 53 9 9 ARG N N 119.268 0.037 1 54 10 10 GLN H H 8.021 0.004 1 55 10 10 GLN HA H 3.982 0.005 1 56 10 10 GLN HB2 H 2.199 0.005 2 57 10 10 GLN HB3 H 2.098 0.005 2 58 10 10 GLN HG2 H 2.390 0.001 2 59 10 10 GLN HG3 H 2.482 0.005 2 60 10 10 GLN C C 178.552 0.03 1 61 10 10 GLN CA C 58.636 0.013 1 62 10 10 GLN CB C 28.173 0.054 1 63 10 10 GLN CG C 34.090 0.028 1 64 10 10 GLN N N 117.526 0.051 1 65 11 11 LYS H H 7.865 0.002 1 66 11 11 LYS HA H 4.073 0.034 1 67 11 11 LYS HB2 H 1.980 0.008 2 68 11 11 LYS HB3 H 1.890 0.003 2 69 11 11 LYS HG2 H 1.527 0.007 1 70 11 11 LYS HG3 H 1.527 0.007 1 71 11 11 LYS C C 177.525 0.03 1 72 11 11 LYS CA C 59.185 0.097 1 73 11 11 LYS CB C 31.784 0.09 1 74 11 11 LYS CG C 25.421 0.034 1 75 11 11 LYS N N 122.065 0.198 1 76 12 12 VAL H H 7.784 0.003 1 77 12 12 VAL HA H 4.242 0.008 1 78 12 12 VAL HB H 2.357 0.005 1 79 12 12 VAL HG1 H 1.188 0.006 2 80 12 12 VAL HG2 H 1.328 0.008 2 81 12 12 VAL C C 177.784 0.03 1 82 12 12 VAL CA C 65.681 0.023 1 83 12 12 VAL CB C 31.741 0.08 1 84 12 12 VAL CG1 C 22.483 0.009 2 85 12 12 VAL CG2 C 23.990 0.006 2 86 12 12 VAL N N 118.484 0.033 1 87 13 13 VAL H H 8.167 0.006 1 88 13 13 VAL HA H 3.353 0.005 1 89 13 13 VAL HB H 2.066 0.002 1 90 13 13 VAL HG1 H 0.830 0.017 2 91 13 13 VAL HG2 H 0.981 0.011 2 92 13 13 VAL C C 177.199 0.03 1 93 13 13 VAL CA C 67.802 0.032 1 94 13 13 VAL CB C 31.527 0.027 1 95 13 13 VAL CG1 C 22.808 0.03 2 96 13 13 VAL CG2 C 20.849 0.03 2 97 13 13 VAL N N 118.014 0.044 1 98 14 14 SER H H 7.974 0.002 1 99 14 14 SER HA H 4.037 0.004 1 100 14 14 SER HB2 H 3.988 0.0 1 101 14 14 SER HB3 H 3.988 0.0 1 102 14 14 SER C C 177.695 0.03 1 103 14 14 SER CA C 62.006 0.094 1 104 14 14 SER CB C 62.963 0.029 1 105 14 14 SER N N 113.169 0.061 1 106 15 15 ASP H H 8.690 0.002 1 107 15 15 ASP HA H 4.279 0.004 1 108 15 15 ASP HB2 H 2.996 0.001 2 109 15 15 ASP HB3 H 1.810 0.002 2 110 15 15 ASP C C 177.917 0.03 1 111 15 15 ASP CA C 57.235 0.031 1 112 15 15 ASP CB C 38.487 0.038 1 113 15 15 ASP N N 124.564 0.022 1 114 16 16 LEU H H 8.770 0.014 1 115 16 16 LEU HA H 3.632 0.003 1 116 16 16 LEU HB2 H 2.027 0.007 1 117 16 16 LEU HB3 H 2.027 0.007 1 118 16 16 LEU HD1 H 0.480 0.006 1 119 16 16 LEU HD2 H 0.480 0.006 1 120 16 16 LEU C C 179.626 0.019 1 121 16 16 LEU CA C 58.431 0.071 1 122 16 16 LEU CB C 41.912 0.026 1 123 16 16 LEU CG C 26.291 0.03 1 124 16 16 LEU CD1 C 23.023 0.041 1 125 16 16 LEU CD2 C 23.023 0.041 1 126 16 16 LEU N N 119.799 0.041 1 127 17 17 VAL H H 8.348 0.012 1 128 17 17 VAL HA H 3.630 0.023 1 129 17 17 VAL HB H 2.072 0.005 1 130 17 17 VAL HG1 H 0.914 0.005 1 131 17 17 VAL HG2 H 0.914 0.005 1 132 17 17 VAL C C 179.511 0.03 1 133 17 17 VAL CA C 66.727 0.06 1 134 17 17 VAL CB C 31.868 0.03 1 135 17 17 VAL CG1 C 21.181 0.03 2 136 17 17 VAL CG2 C 23.048 0.03 2 137 17 17 VAL N N 119.598 0.202 1 138 18 18 ALA H H 7.858 0.016 1 139 18 18 ALA HA H 4.159 0.005 1 140 18 18 ALA HB H 1.527 0.0 1 141 18 18 ALA C C 181.784 0.017 1 142 18 18 ALA CA C 55.088 0.018 1 143 18 18 ALA CB C 17.856 0.045 1 144 18 18 ALA N N 124.242 0.152 1 145 19 19 LEU H H 8.622 0.005 1 146 19 19 LEU HA H 3.875 0.005 1 147 19 19 LEU HB2 H 0.942 0.003 2 148 19 19 LEU HB3 H 1.904 0.002 2 149 19 19 LEU HD1 H 0.679 0.005 2 150 19 19 LEU HD2 H 0.313 0.0 2 151 19 19 LEU C C 178.450 0.03 1 152 19 19 LEU CA C 57.961 0.003 1 153 19 19 LEU CB C 42.096 0.08 1 154 19 19 LEU CD1 C 23.095 0.03 2 155 19 19 LEU CD2 C 25.454 0.002 2 156 19 19 LEU N N 119.796 0.073 1 157 20 20 GLU H H 8.708 0.004 1 158 20 20 GLU HA H 3.731 0.003 1 159 20 20 GLU HB2 H 2.013 0.01 1 160 20 20 GLU HB3 H 2.013 0.01 1 161 20 20 GLU HG2 H 2.296 0.005 2 162 20 20 GLU HG3 H 2.145 0.01 2 163 20 20 GLU C C 178.771 0.03 1 164 20 20 GLU CA C 60.645 0.016 1 165 20 20 GLU CB C 29.802 0.022 1 166 20 20 GLU CG C 37.391 0.024 1 167 20 20 GLU N N 120.422 0.118 1 168 21 21 GLY H H 8.075 0.004 1 169 21 21 GLY HA2 H 3.906 0.015 1 170 21 21 GLY HA3 H 3.906 0.015 1 171 21 21 GLY C C 176.443 0.03 1 172 21 21 GLY CA C 47.217 0.06 1 173 21 21 GLY N N 105.195 0.034 1 174 22 22 ALA H H 7.747 0.011 1 175 22 22 ALA HA H 4.378 0.005 1 176 22 22 ALA HB H 1.505 0.002 1 177 22 22 ALA C C 179.247 0.019 1 178 22 22 ALA CA C 54.981 0.005 1 179 22 22 ALA CB C 19.521 0.069 1 180 22 22 ALA N N 124.943 0.14 1 181 23 23 LEU H H 8.696 0.007 1 182 23 23 LEU HA H 3.831 0.004 1 183 23 23 LEU HB2 H 2.199 0.001 1 184 23 23 LEU HB3 H 2.199 0.001 1 185 23 23 LEU HG H 1.451 0.005 1 186 23 23 LEU HD1 H 0.651 0.005 1 187 23 23 LEU HD2 H 0.651 0.005 1 188 23 23 LEU C C 178.750 0.03 1 189 23 23 LEU CA C 58.238 0.053 1 190 23 23 LEU CB C 41.411 0.056 1 191 23 23 LEU CG C 26.841 0.03 1 192 23 23 LEU CD1 C 25.010 0.03 1 193 23 23 LEU CD2 C 25.010 0.03 1 194 23 23 LEU N N 119.867 0.051 1 195 24 24 ASP H H 8.497 0.009 1 196 24 24 ASP HA H 4.620 0.001 1 197 24 24 ASP HB2 H 2.932 0.005 2 198 24 24 ASP HB3 H 2.633 0.005 2 199 24 24 ASP C C 179.592 0.03 1 200 24 24 ASP CA C 57.732 0.042 1 201 24 24 ASP CB C 39.995 0.012 1 202 24 24 ASP N N 119.551 0.05 1 203 25 25 MET H H 7.716 0.003 1 204 25 25 MET HA H 4.249 0.002 1 205 25 25 MET HB2 H 2.413 0.003 1 206 25 25 MET HB3 H 2.413 0.003 1 207 25 25 MET HG2 H 2.900 0.002 2 208 25 25 MET HG3 H 2.776 0.002 2 209 25 25 MET C C 177.589 0.019 1 210 25 25 MET CA C 58.378 0.019 1 211 25 25 MET CB C 32.343 0.04 1 212 25 25 MET CG C 32.392 0.048 1 213 25 25 MET N N 121.739 0.112 1 214 26 26 TYR H H 7.870 0.01 1 215 26 26 TYR HA H 3.403 0.008 1 216 26 26 TYR HB2 H 1.960 0.004 1 217 26 26 TYR HB3 H 1.960 0.004 1 218 26 26 TYR HD1 H 7.128 0.007 1 219 26 26 TYR HD2 H 7.128 0.007 1 220 26 26 TYR HE1 H 6.537 0.012 1 221 26 26 TYR HE2 H 6.537 0.012 1 222 26 26 TYR C C 179.492 0.012 1 223 26 26 TYR CA C 61.207 0.028 1 224 26 26 TYR CB C 37.909 0.039 1 225 26 26 TYR CD1 C 133.644 0.071 1 226 26 26 TYR CD2 C 133.644 0.071 1 227 26 26 TYR CE1 C 118.719 0.117 1 228 26 26 TYR CE2 C 118.719 0.117 1 229 26 26 TYR N N 122.830 0.066 1 230 27 27 LYS H H 8.564 0.004 1 231 27 27 LYS HA H 3.922 0.005 1 232 27 27 LYS HB2 H 1.610 0.005 2 233 27 27 LYS HB3 H 1.589 0.004 2 234 27 27 LYS HG2 H 0.405 0.002 2 235 27 27 LYS HG3 H 0.895 0.005 2 236 27 27 LYS HD2 H 0.601 0.001 2 237 27 27 LYS HD3 H 0.792 0.004 2 238 27 27 LYS HE2 H 2.606 0.001 1 239 27 27 LYS HE3 H 2.606 0.001 1 240 27 27 LYS C C 178.952 0.017 1 241 27 27 LYS CA C 58.743 0.019 1 242 27 27 LYS CB C 32.068 0.028 1 243 27 27 LYS CG C 24.453 0.038 1 244 27 27 LYS CD C 28.528 0.043 1 245 27 27 LYS CE C 42.158 0.029 1 246 27 27 LYS N N 121.547 0.04 1 247 28 28 LEU H H 8.088 0.002 1 248 28 28 LEU HA H 3.974 0.005 1 249 28 28 LEU HB2 H 1.789 0.005 1 250 28 28 LEU HB3 H 1.789 0.005 1 251 28 28 LEU HG H 1.670 0.005 1 252 28 28 LEU HD1 H 0.892 0.005 1 253 28 28 LEU HD2 H 0.892 0.005 1 254 28 28 LEU C C 179.529 0.015 1 255 28 28 LEU CA C 58.275 0.006 1 256 28 28 LEU CB C 41.493 0.007 1 257 28 28 LEU CG C 26.981 0.03 1 258 28 28 LEU CD1 C 24.447 0.03 1 259 28 28 LEU CD2 C 24.447 0.03 1 260 28 28 LEU N N 123.373 0.04 1 261 29 29 ASP H H 7.370 0.002 1 262 29 29 ASP HA H 4.540 0.005 1 263 29 29 ASP HB2 H 2.638 0.005 1 264 29 29 ASP HB3 H 2.638 0.005 1 265 29 29 ASP C C 178.170 0.021 1 266 29 29 ASP CA C 56.745 0.002 1 267 29 29 ASP CB C 41.076 0.033 1 268 29 29 ASP N N 116.064 0.018 1 269 30 30 ASN H H 8.212 0.009 1 270 30 30 ASN HA H 4.817 0.003 1 271 30 30 ASN HB2 H 2.652 0.005 2 272 30 30 ASN HB3 H 2.578 0.005 2 273 30 30 ASN HD21 H 5.979 0.005 1 274 30 30 ASN HD22 H 7.547 0.005 1 275 30 30 ASN C C 175.411 0.019 1 276 30 30 ASN CA C 55.726 0.013 1 277 30 30 ASN CB C 41.166 0.016 1 278 30 30 ASN N N 114.629 0.163 1 279 30 30 ASN ND2 N 116.141 0.03 1 280 31 31 SER H H 8.869 0.003 1 281 31 31 SER HA H 4.133 0.005 1 282 31 31 SER HB2 H 4.009 0.046 2 283 31 31 SER HB3 H 4.203 0.011 2 284 31 31 SER C C 171.586 0.017 1 285 31 31 SER CA C 61.095 0.073 1 286 31 31 SER CB C 62.544 0.126 1 287 31 31 SER N N 115.724 0.04 1 288 32 32 ARG H H 7.230 0.001 1 289 32 32 ARG HA H 4.455 0.004 1 290 32 32 ARG HB2 H 1.824 0.005 2 291 32 32 ARG HB3 H 2.037 0.005 2 292 32 32 ARG HG2 H 1.492 0.005 2 293 32 32 ARG HG3 H 1.321 0.005 2 294 32 32 ARG HD2 H 3.162 0.005 1 295 32 32 ARG HD3 H 3.162 0.005 1 296 32 32 ARG C C 173.965 0.03 1 297 32 32 ARG CA C 53.841 0.022 1 298 32 32 ARG CB C 32.354 0.015 1 299 32 32 ARG CG C 24.947 0.03 1 300 32 32 ARG CD C 43.554 0.03 1 301 32 32 ARG N N 115.161 0.039 1 302 33 33 TYR H H 8.326 0.003 1 303 33 33 TYR HA H 4.602 0.005 1 304 33 33 TYR HB2 H 2.871 0.005 2 305 33 33 TYR HB3 H 2.357 0.005 2 306 33 33 TYR HD1 H 7.040 0.013 1 307 33 33 TYR HD2 H 7.040 0.013 1 308 33 33 TYR HE1 H 6.749 0.009 1 309 33 33 TYR HE2 H 6.749 0.009 1 310 33 33 TYR C C 174.769 0.03 1 311 33 33 TYR CA C 57.531 0.01 1 312 33 33 TYR CB C 37.117 0.074 1 313 33 33 TYR CD1 C 131.289 0.03 1 314 33 33 TYR CD2 C 131.289 0.03 1 315 33 33 TYR CE1 C 118.512 0.02 1 316 33 33 TYR CE2 C 118.512 0.02 1 317 33 33 TYR N N 116.718 0.047 1 318 34 34 PRO HA H 4.634 0.005 1 319 34 34 PRO HB2 H 1.404 0.0 2 320 34 34 PRO HB3 H 1.834 0.004 2 321 34 34 PRO HG2 H 1.176 0.005 1 322 34 34 PRO HG3 H 1.176 0.005 1 323 34 34 PRO C C 176.092 0.03 1 324 34 34 PRO CA C 62.897 0.001 1 325 34 34 PRO CB C 31.067 0.039 1 326 34 34 PRO CG C 26.907 0.004 1 327 35 35 THR H H 8.848 0.005 1 328 35 35 THR HA H 4.853 0.005 1 329 35 35 THR HB H 4.292 0.005 1 330 35 35 THR C C 176.165 0.03 1 331 35 35 THR CA C 60.858 0.05 1 332 35 35 THR CB C 71.639 0.033 1 333 35 35 THR N N 113.950 0.04 1 334 36 36 THR H H 8.430 0.001 1 335 36 36 THR HA H 4.161 0.005 1 336 36 36 THR HB H 3.592 0.005 1 337 36 36 THR HG2 H 1.777 0.005 1 338 36 36 THR C C 175.661 0.011 1 339 36 36 THR CA C 66.816 0.062 1 340 36 36 THR CB C 69.298 0.057 1 341 36 36 THR CG2 C 22.486 0.03 1 342 36 36 THR N N 116.701 0.059 1 343 37 37 GLU H H 8.505 0.004 1 344 37 37 GLU HA H 3.914 0.005 1 345 37 37 GLU HB2 H 2.021 0.004 1 346 37 37 GLU HB3 H 2.021 0.004 1 347 37 37 GLU HG2 H 2.176 0.005 1 348 37 37 GLU HG3 H 2.176 0.005 1 349 37 37 GLU C C 178.071 0.03 1 350 37 37 GLU CA C 59.123 0.041 1 351 37 37 GLU CB C 29.621 0.024 1 352 37 37 GLU CG C 35.935 0.03 1 353 37 37 GLU N N 119.646 0.054 1 354 38 38 GLN H H 7.544 0.003 1 355 38 38 GLN HA H 3.981 0.006 1 356 38 38 GLN HB2 H 2.285 0.005 1 357 38 38 GLN HB3 H 2.285 0.005 1 358 38 38 GLN HG2 H 2.544 0.005 1 359 38 38 GLN HG3 H 2.544 0.005 1 360 38 38 GLN C C 178.380 0.03 1 361 38 38 GLN CA C 58.214 0.018 1 362 38 38 GLN CB C 28.868 0.062 1 363 38 38 GLN CG C 34.850 0.03 1 364 38 38 GLN N N 119.526 0.02 1 365 39 39 GLY H H 8.414 0.003 1 366 39 39 GLY HA2 H 3.820 0.005 2 367 39 39 GLY HA3 H 4.263 0.005 2 368 39 39 GLY C C 172.709 0.013 1 369 39 39 GLY CA C 45.117 0.006 1 370 39 39 GLY N N 103.954 0.033 1 371 40 40 LEU H H 8.541 0.01 1 372 40 40 LEU HA H 3.843 0.002 1 373 40 40 LEU HB2 H 1.751 0.005 1 374 40 40 LEU HB3 H 1.751 0.005 1 375 40 40 LEU HG H 1.431 0.012 1 376 40 40 LEU HD1 H 0.762 0.005 1 377 40 40 LEU HD2 H 0.762 0.005 1 378 40 40 LEU C C 179.135 0.03 1 379 40 40 LEU CA C 56.531 0.02 1 380 40 40 LEU CB C 41.700 0.026 1 381 40 40 LEU CG C 26.100 0.03 1 382 40 40 LEU CD1 C 24.201 0.03 1 383 40 40 LEU CD2 C 24.201 0.03 1 384 40 40 LEU N N 116.439 0.059 1 385 41 41 GLN H H 8.732 0.003 1 386 41 41 GLN HA H 3.948 0.005 1 387 41 41 GLN HB2 H 2.151 0.031 1 388 41 41 GLN HB3 H 2.151 0.031 1 389 41 41 GLN HG2 H 2.585 0.025 1 390 41 41 GLN HG3 H 2.585 0.025 1 391 41 41 GLN HE21 H 7.446 0.016 1 392 41 41 GLN HE22 H 6.843 0.019 1 393 41 41 GLN C C 177.498 0.03 1 394 41 41 GLN CA C 59.032 0.031 1 395 41 41 GLN CB C 27.386 0.041 1 396 41 41 GLN CG C 33.791 0.022 1 397 41 41 GLN N N 118.019 0.022 1 398 41 41 GLN NE2 N 111.689 0.277 1 399 42 42 ALA H H 7.392 0.002 1 400 42 42 ALA HA H 4.704 0.002 1 401 42 42 ALA HB H 1.385 0.003 1 402 42 42 ALA C C 178.248 0.03 1 403 42 42 ALA CA C 53.845 0.027 1 404 42 42 ALA CB C 18.569 0.057 1 405 42 42 ALA N N 120.922 0.029 1 406 43 43 LEU H H 8.327 0.008 1 407 43 43 LEU HA H 4.558 0.005 1 408 43 43 LEU HB2 H 2.112 0.002 2 409 43 43 LEU HB3 H 1.548 0.005 2 410 43 43 LEU HD1 H 0.864 0.005 1 411 43 43 LEU HD2 H 0.864 0.005 1 412 43 43 LEU C C 175.861 0.03 1 413 43 43 LEU CA C 55.620 0.017 1 414 43 43 LEU CB C 42.885 0.011 1 415 43 43 LEU CG C 26.141 0.03 1 416 43 43 LEU CD1 C 21.471 0.03 1 417 43 43 LEU CD2 C 21.471 0.03 1 418 43 43 LEU N N 114.745 0.041 1 419 44 44 VAL H H 7.929 0.003 1 420 44 44 VAL HA H 4.633 0.005 1 421 44 44 VAL HB H 2.223 0.005 1 422 44 44 VAL HG1 H 0.956 0.003 2 423 44 44 VAL HG2 H 0.866 0.005 2 424 44 44 VAL C C 175.487 0.03 1 425 44 44 VAL CA C 62.981 0.033 1 426 44 44 VAL CB C 33.849 0.037 1 427 44 44 VAL CG1 C 21.602 0.028 2 428 44 44 VAL CG2 C 21.173 0.03 2 429 44 44 VAL N N 118.202 0.1 1 430 45 45 SER H H 7.882 0.002 1 431 45 45 SER HA H 4.516 0.005 1 432 45 45 SER HB2 H 3.647 0.004 1 433 45 45 SER HB3 H 3.647 0.004 1 434 45 45 SER C C 172.767 0.03 1 435 45 45 SER CA C 56.979 0.035 1 436 45 45 SER CB C 65.543 0.037 1 437 45 45 SER N N 113.887 0.021 1 438 46 46 ALA H H 7.906 0.007 1 439 46 46 ALA HA H 3.282 0.005 1 440 46 46 ALA HB H 0.694 0.005 1 441 46 46 ALA C C 176.544 0.03 1 442 46 46 ALA CA C 50.989 0.017 1 443 46 46 ALA CB C 16.543 0.059 1 444 46 46 ALA N N 127.545 0.085 1 445 47 47 PRO HA H 4.430 0.002 1 446 47 47 PRO HB2 H 2.305 0.005 1 447 47 47 PRO HB3 H 2.305 0.005 1 448 47 47 PRO C C 177.322 0.03 1 449 47 47 PRO CA C 62.965 0.02 1 450 47 47 PRO CB C 32.456 0.03 1 451 47 47 PRO CG C 27.316 0.03 1 452 47 47 PRO CD C 51.119 0.03 1 453 48 48 SER H H 8.432 0.003 1 454 48 48 SER HA H 4.300 0.005 1 455 48 48 SER HB2 H 3.846 0.017 1 456 48 48 SER HB3 H 3.846 0.017 1 457 48 48 SER C C 175.950 0.03 1 458 48 48 SER CA C 59.314 0.051 1 459 48 48 SER CB C 63.541 0.023 1 460 48 48 SER N N 117.413 0.067 1 461 49 49 ALA H H 8.448 0.006 1 462 49 49 ALA HA H 4.481 0.007 1 463 49 49 ALA HB H 1.281 0.001 1 464 49 49 ALA C C 177.746 0.03 1 465 49 49 ALA CA C 51.472 0.048 1 466 49 49 ALA CB C 18.779 0.038 1 467 49 49 ALA N N 127.882 0.023 1 468 50 50 GLU H H 8.518 0.006 1 469 50 50 GLU C C 174.952 0.03 1 470 50 50 GLU CA C 55.240 0.03 1 471 50 50 GLU CB C 28.698 0.03 1 472 50 50 GLU N N 121.204 0.12 1 473 51 51 PRO HA H 4.681 0.014 1 474 51 51 PRO HB2 H 2.020 0.005 2 475 51 51 PRO HB3 H 2.288 0.005 2 476 51 51 PRO HG2 H 1.862 0.005 2 477 51 51 PRO HG3 H 2.227 0.004 2 478 51 51 PRO HD2 H 3.419 0.0 2 479 51 51 PRO HD3 H 3.511 0.001 2 480 51 51 PRO C C 176.809 0.03 1 481 51 51 PRO CA C 60.871 0.011 1 482 51 51 PRO CB C 33.371 0.03 1 483 51 51 PRO CG C 24.920 0.05 1 484 51 51 PRO CD C 50.415 0.001 1 485 52 52 HIS H H 8.759 0.003 1 486 52 52 HIS HA H 4.401 0.005 1 487 52 52 HIS HB2 H 2.926 0.005 1 488 52 52 HIS HB3 H 2.926 0.005 1 489 52 52 HIS HD1 H 6.858 0.003 1 490 52 52 HIS HD2 H 6.850 0.005 1 491 52 52 HIS HE1 H 7.787 0.001 1 492 52 52 HIS C C 175.516 0.03 1 493 52 52 HIS CA C 55.966 0.015 1 494 52 52 HIS CB C 31.041 0.086 1 495 52 52 HIS CD2 C 119.733 0.03 1 496 52 52 HIS CE1 C 138.207 0.03 1 497 52 52 HIS N N 126.697 0.076 1 498 53 53 ALA H H 9.321 0.003 1 499 53 53 ALA HA H 4.353 0.002 1 500 53 53 ALA HB H 1.720 0.001 1 501 53 53 ALA C C 177.458 0.014 1 502 53 53 ALA CA C 51.868 0.036 1 503 53 53 ALA CB C 20.067 0.05 1 504 53 53 ALA N N 125.311 0.019 1 505 54 54 ARG H H 8.936 0.003 1 506 54 54 ARG HA H 4.488 0.016 1 507 54 54 ARG HB2 H 1.753 0.005 1 508 54 54 ARG HB3 H 1.753 0.005 1 509 54 54 ARG HG2 H 1.624 0.005 1 510 54 54 ARG HG3 H 1.624 0.005 1 511 54 54 ARG HD2 H 3.205 0.005 1 512 54 54 ARG HD3 H 3.205 0.005 1 513 54 54 ARG C C 175.462 0.016 1 514 54 54 ARG CA C 55.235 0.03 1 515 54 54 ARG CB C 32.065 0.002 1 516 54 54 ARG CG C 26.813 0.03 1 517 54 54 ARG CD C 43.464 0.03 1 518 54 54 ARG N N 122.024 0.016 1 519 55 55 ASN H H 8.807 0.002 1 520 55 55 ASN HA H 4.326 0.005 1 521 55 55 ASN HB2 H 2.720 0.002 2 522 55 55 ASN HB3 H 2.526 0.005 2 523 55 55 ASN HD21 H 6.758 0.005 1 524 55 55 ASN HD22 H 7.547 0.005 1 525 55 55 ASN C C 173.428 0.014 1 526 55 55 ASN CA C 52.873 0.03 1 527 55 55 ASN CB C 37.786 0.032 1 528 55 55 ASN N N 120.826 0.03 1 529 55 55 ASN ND2 N 112.886 0.032 1 530 56 56 TYR H H 8.236 0.021 1 531 56 56 TYR HA H 4.437 0.005 1 532 56 56 TYR HB2 H 2.847 0.005 2 533 56 56 TYR HB3 H 2.658 0.005 2 534 56 56 TYR HD1 H 7.105 0.008 1 535 56 56 TYR HD2 H 7.105 0.008 1 536 56 56 TYR C C 175.069 0.03 1 537 56 56 TYR CA C 57.492 0.005 1 538 56 56 TYR CB C 39.741 0.034 1 539 56 56 TYR CD1 C 132.053 0.03 1 540 56 56 TYR CD2 C 132.053 0.03 1 541 56 56 TYR N N 122.627 0.127 1 542 57 57 PRO HA H 4.209 0.005 1 543 57 57 PRO HB2 H 1.746 0.005 2 544 57 57 PRO HB3 H 1.351 0.005 2 545 57 57 PRO HG2 H 0.591 0.005 2 546 57 57 PRO HG3 H 0.465 0.005 2 547 57 57 PRO HD2 H 3.945 0.005 1 548 57 57 PRO HD3 H 3.945 0.005 1 549 57 57 PRO C C 177.392 0.03 1 550 57 57 PRO CA C 62.158 0.03 1 551 57 57 PRO CB C 31.299 0.016 1 552 57 57 PRO CG C 25.987 0.03 1 553 57 57 PRO CD C 50.461 0.03 1 554 58 58 GLU H H 8.532 0.001 1 555 58 58 GLU HA H 4.048 0.005 1 556 58 58 GLU HB2 H 1.895 0.002 2 557 58 58 GLU HB3 H 1.951 0.002 2 558 58 58 GLU HG2 H 2.243 0.003 1 559 58 58 GLU HG3 H 2.243 0.003 1 560 58 58 GLU C C 178.010 0.021 1 561 58 58 GLU CA C 58.357 0.017 1 562 58 58 GLU CB C 29.037 0.027 1 563 58 58 GLU CG C 36.004 0.017 1 564 58 58 GLU N N 123.726 0.032 1 565 59 59 GLY H H 8.763 0.003 1 566 59 59 GLY HA2 H 4.028 0.019 2 567 59 59 GLY HA3 H 3.851 0.005 2 568 59 59 GLY C C 175.167 0.03 1 569 59 59 GLY CA C 45.111 0.071 1 570 59 59 GLY N N 114.042 0.024 1 571 60 60 GLY H H 7.877 0.003 1 572 60 60 GLY HA2 H 4.294 0.005 2 573 60 60 GLY HA3 H 3.284 0.001 2 574 60 60 GLY C C 173.115 0.015 1 575 60 60 GLY CA C 45.106 0.009 1 576 60 60 GLY N N 106.960 0.017 1 577 61 61 TYR H H 8.635 0.009 1 578 61 61 TYR HA H 4.204 0.001 1 579 61 61 TYR HB2 H 3.255 0.001 2 580 61 61 TYR HB3 H 2.925 0.005 2 581 61 61 TYR HD1 H 7.096 0.007 1 582 61 61 TYR HD2 H 7.096 0.007 1 583 61 61 TYR HE1 H 6.607 0.008 1 584 61 61 TYR HE2 H 6.607 0.008 1 585 61 61 TYR C C 175.331 0.013 1 586 61 61 TYR CA C 60.599 0.029 1 587 61 61 TYR CB C 40.451 0.082 1 588 61 61 TYR CD1 C 132.218 0.03 1 589 61 61 TYR CD2 C 132.218 0.03 1 590 61 61 TYR N N 117.075 0.094 1 591 62 62 ILE H H 7.965 0.01 1 592 62 62 ILE HA H 4.370 0.013 1 593 62 62 ILE HB H 1.639 0.005 1 594 62 62 ILE HG12 H 1.514 0.004 2 595 62 62 ILE HG13 H 1.112 0.002 2 596 62 62 ILE HG2 H 0.656 0.003 1 597 62 62 ILE HD1 H 0.784 0.001 1 598 62 62 ILE C C 173.349 0.013 1 599 62 62 ILE CA C 60.011 0.013 1 600 62 62 ILE CB C 42.022 0.02 1 601 62 62 ILE CG1 C 27.983 0.027 1 602 62 62 ILE CG2 C 17.188 0.017 1 603 62 62 ILE CD1 C 13.950 0.029 1 604 62 62 ILE N N 118.709 0.157 1 605 63 63 ARG H H 8.288 0.002 1 606 63 63 ARG HA H 4.203 0.003 1 607 63 63 ARG HB2 H 1.822 0.002 1 608 63 63 ARG HB3 H 1.822 0.002 1 609 63 63 ARG HG2 H 1.680 0.001 1 610 63 63 ARG HG3 H 1.680 0.001 1 611 63 63 ARG HD2 H 3.217 0.003 1 612 63 63 ARG HD3 H 3.217 0.003 1 613 63 63 ARG C C 176.897 0.015 1 614 63 63 ARG CA C 58.292 0.025 1 615 63 63 ARG CB C 30.625 0.023 1 616 63 63 ARG CG C 26.864 0.013 1 617 63 63 ARG CD C 42.931 0.01 1 618 63 63 ARG N N 121.599 0.079 1 619 64 64 ARG H H 7.244 0.002 1 620 64 64 ARG HA H 4.346 0.002 1 621 64 64 ARG HB2 H 1.698 0.02 1 622 64 64 ARG HB3 H 1.698 0.02 1 623 64 64 ARG HG2 H 1.390 0.016 1 624 64 64 ARG HG3 H 1.390 0.016 1 625 64 64 ARG HD2 H 3.117 0.003 1 626 64 64 ARG HD3 H 3.117 0.003 1 627 64 64 ARG C C 174.357 0.013 1 628 64 64 ARG CA C 54.444 0.019 1 629 64 64 ARG CB C 32.545 0.045 1 630 64 64 ARG CG C 26.064 0.018 1 631 64 64 ARG CD C 43.269 0.008 1 632 64 64 ARG N N 113.272 0.023 1 633 65 65 LEU H H 8.978 0.004 1 634 65 65 LEU HA H 4.456 0.005 1 635 65 65 LEU HB2 H 1.663 0.005 2 636 65 65 LEU HB3 H 1.437 0.005 2 637 65 65 LEU HD1 H 0.775 0.005 1 638 65 65 LEU HD2 H 0.775 0.005 1 639 65 65 LEU C C 174.863 0.03 1 640 65 65 LEU CA C 52.505 0.028 1 641 65 65 LEU CB C 41.037 0.033 1 642 65 65 LEU N N 125.752 0.029 1 643 66 66 PRO HA H 4.617 0.003 1 644 66 66 PRO HB2 H 2.195 0.001 2 645 66 66 PRO HB3 H 2.043 0.001 2 646 66 66 PRO HG2 H 1.836 0.001 1 647 66 66 PRO HG3 H 1.836 0.001 1 648 66 66 PRO HD2 H 3.141 0.026 1 649 66 66 PRO HD3 H 3.141 0.026 1 650 66 66 PRO C C 175.161 0.008 1 651 66 66 PRO CA C 62.218 0.029 1 652 66 66 PRO CB C 32.186 0.033 1 653 66 66 PRO CG C 25.966 0.026 1 654 66 66 PRO CD C 50.001 0.014 1 655 67 67 GLN H H 8.146 0.004 1 656 67 67 GLN HA H 4.453 0.005 1 657 67 67 GLN HB2 H 1.588 0.004 2 658 67 67 GLN HB3 H 1.779 0.003 2 659 67 67 GLN HG2 H 2.184 0.008 1 660 67 67 GLN HG3 H 2.184 0.008 1 661 67 67 GLN HE21 H 7.543 0.005 1 662 67 67 GLN HE22 H 6.612 0.005 1 663 67 67 GLN C C 174.262 0.018 1 664 67 67 GLN CA C 54.790 0.04 1 665 67 67 GLN CB C 32.198 0.09 1 666 67 67 GLN CG C 35.141 0.016 1 667 67 67 GLN N N 117.051 0.027 1 668 67 67 GLN NE2 N 113.230 0.025 1 669 68 68 ASP H H 8.347 0.002 1 670 68 68 ASP HA H 4.583 0.005 1 671 68 68 ASP HB2 H 2.884 0.005 1 672 68 68 ASP HB3 H 2.884 0.005 1 673 68 68 ASP C C 175.713 0.03 1 674 68 68 ASP CA C 52.981 0.015 1 675 68 68 ASP CB C 39.624 0.036 1 676 68 68 ASP N N 121.740 0.037 1 677 69 69 PRO HA H 3.862 0.001 1 678 69 69 PRO HB2 H 1.674 0.01 1 679 69 69 PRO HB3 H 1.674 0.01 1 680 69 69 PRO HG2 H 1.193 0.003 1 681 69 69 PRO HG3 H 1.193 0.003 1 682 69 69 PRO HD2 H 3.830 0.02 2 683 69 69 PRO HD3 H 3.899 0.004 2 684 69 69 PRO C C 175.485 0.03 1 685 69 69 PRO CA C 64.343 0.01 1 686 69 69 PRO CB C 30.535 0.002 1 687 69 69 PRO CG C 27.504 0.055 1 688 69 69 PRO CD C 51.151 0.034 1 689 70 70 TRP H H 7.736 0.006 1 690 70 70 TRP HA H 4.476 0.005 1 691 70 70 TRP HB2 H 3.392 0.005 1 692 70 70 TRP HB3 H 3.392 0.005 1 693 70 70 TRP HD1 H 7.257 0.005 1 694 70 70 TRP HE1 H 10.095 0.005 1 695 70 70 TRP HZ2 H 7.567 0.003 1 696 70 70 TRP HZ3 H 6.908 0.009 1 697 70 70 TRP HH2 H 7.188 0.005 1 698 70 70 TRP C C 176.179 0.03 1 699 70 70 TRP CA C 58.612 0.049 1 700 70 70 TRP CB C 26.618 0.022 1 701 70 70 TRP CD1 C 126.187 0.03 1 702 70 70 TRP CZ2 C 114.907 0.03 1 703 70 70 TRP CZ3 C 123.052 0.042 1 704 70 70 TRP N N 117.266 0.067 1 705 70 70 TRP NE1 N 130.512 0.03 1 706 71 71 GLY H H 7.891 0.001 1 707 71 71 GLY HA2 H 4.156 0.005 2 708 71 71 GLY HA3 H 3.518 0.002 2 709 71 71 GLY C C 174.196 0.03 1 710 71 71 GLY CA C 45.437 0.039 1 711 71 71 GLY N N 108.326 0.036 1 712 72 72 SER H H 8.010 0.008 1 713 72 72 SER HA H 4.716 0.008 1 714 72 72 SER HB2 H 3.729 0.001 1 715 72 72 SER HB3 H 3.729 0.001 1 716 72 72 SER C C 173.424 0.03 1 717 72 72 SER CA C 57.491 0.043 1 718 72 72 SER CB C 64.480 0.046 1 719 72 72 SER N N 116.733 0.08 1 720 73 73 ASP H H 8.597 0.005 1 721 73 73 ASP HA H 4.650 0.002 1 722 73 73 ASP HB2 H 2.847 0.003 2 723 73 73 ASP HB3 H 2.308 0.001 2 724 73 73 ASP C C 179.316 0.03 1 725 73 73 ASP CA C 55.172 0.016 1 726 73 73 ASP CB C 40.883 0.022 1 727 73 73 ASP N N 123.772 0.026 1 728 74 74 TYR H H 9.181 0.003 1 729 74 74 TYR HA H 4.355 0.015 1 730 74 74 TYR HB2 H 2.486 0.003 1 731 74 74 TYR HB3 H 2.486 0.003 1 732 74 74 TYR HD1 H 6.887 0.009 1 733 74 74 TYR HD2 H 6.887 0.009 1 734 74 74 TYR HE1 H 6.505 0.011 1 735 74 74 TYR HE2 H 6.505 0.011 1 736 74 74 TYR C C 173.783 0.03 1 737 74 74 TYR CA C 60.508 0.037 1 738 74 74 TYR CB C 39.200 0.072 1 739 74 74 TYR CD1 C 132.704 0.026 1 740 74 74 TYR CD2 C 132.704 0.026 1 741 74 74 TYR CE1 C 118.989 0.055 1 742 74 74 TYR CE2 C 118.989 0.055 1 743 74 74 TYR N N 124.634 0.059 1 744 75 75 GLN H H 8.555 0.002 1 745 75 75 GLN HA H 4.286 0.003 1 746 75 75 GLN HB2 H 1.393 0.007 1 747 75 75 GLN HB3 H 1.393 0.007 1 748 75 75 GLN HG2 H 1.794 0.001 2 749 75 75 GLN HG3 H 1.933 0.004 2 750 75 75 GLN HE21 H 7.077 0.021 1 751 75 75 GLN C C 173.489 0.03 1 752 75 75 GLN CA C 53.445 0.015 1 753 75 75 GLN CB C 31.179 0.057 1 754 75 75 GLN CG C 33.649 0.031 1 755 75 75 GLN N N 117.289 0.053 1 756 75 75 GLN NE2 N 114.733 0.151 1 757 76 76 LEU H H 7.811 0.004 1 758 76 76 LEU HA H 5.372 0.0 1 759 76 76 LEU HB2 H 1.756 0.001 2 760 76 76 LEU HB3 H 1.175 0.007 2 761 76 76 LEU HD1 H 0.664 0.005 2 762 76 76 LEU HD2 H 0.502 0.005 2 763 76 76 LEU C C 175.906 0.03 1 764 76 76 LEU CA C 53.176 0.073 1 765 76 76 LEU CB C 46.364 0.017 1 766 76 76 LEU CD1 C 25.881 0.03 2 767 76 76 LEU CD2 C 25.232 0.03 2 768 76 76 LEU N N 120.221 0.035 1 769 77 77 LEU H H 9.323 0.002 1 770 77 77 LEU HA H 4.806 0.004 1 771 77 77 LEU HB2 H 1.934 0.003 2 772 77 77 LEU HB3 H 1.620 0.002 2 773 77 77 LEU HG H 1.726 0.007 1 774 77 77 LEU HD1 H 1.061 0.002 2 775 77 77 LEU HD2 H 1.046 0.012 2 776 77 77 LEU C C 174.671 0.03 1 777 77 77 LEU CA C 55.001 0.078 1 778 77 77 LEU CB C 45.522 0.064 1 779 77 77 LEU CG C 26.946 0.033 1 780 77 77 LEU CD1 C 24.678 0.038 2 781 77 77 LEU CD2 C 25.328 0.007 2 782 77 77 LEU N N 129.067 0.024 1 783 78 78 SER H H 8.642 0.004 1 784 78 78 SER N N 119.541 0.095 1 785 79 79 PRO HA H 4.969 0.002 1 786 79 79 PRO HB2 H 2.562 0.002 1 787 79 79 PRO HB3 H 2.562 0.002 1 788 79 79 PRO HG2 H 2.009 0.009 1 789 79 79 PRO HG3 H 2.009 0.009 1 790 79 79 PRO C C 176.356 0.03 1 791 79 79 PRO CA C 63.371 0.024 1 792 79 79 PRO CB C 34.659 0.003 1 793 79 79 PRO CG C 25.712 0.029 1 794 79 79 PRO CD C 50.729 0.03 1 795 80 80 GLY H H 7.554 0.003 1 796 80 80 GLY HA2 H 3.845 0.005 2 797 80 80 GLY HA3 H 3.721 0.001 2 798 80 80 GLY C C 173.665 0.016 1 799 80 80 GLY CA C 44.879 0.038 1 800 80 80 GLY N N 108.634 0.044 1 801 81 81 GLN H H 9.168 0.006 1 802 81 81 GLN HA H 4.211 0.001 1 803 81 81 GLN HB2 H 1.427 0.018 1 804 81 81 GLN HB3 H 1.427 0.018 1 805 81 81 GLN HG2 H 1.915 0.002 1 806 81 81 GLN HG3 H 1.915 0.002 1 807 81 81 GLN C C 177.143 0.011 1 808 81 81 GLN CA C 55.880 0.014 1 809 81 81 GLN CB C 29.895 0.01 1 810 81 81 GLN CG C 33.648 0.02 1 811 81 81 GLN N N 116.873 0.058 1 812 82 82 HIS H H 9.577 0.017 1 813 82 82 HIS HA H 4.261 0.003 1 814 82 82 HIS HB2 H 2.694 0.005 2 815 82 82 HIS HB3 H 2.502 0.005 2 816 82 82 HIS HD2 H 5.667 0.003 1 817 82 82 HIS C C 174.220 0.013 1 818 82 82 HIS CA C 55.884 0.033 1 819 82 82 HIS CB C 28.834 0.106 1 820 82 82 HIS CD2 C 119.571 0.03 1 821 82 82 HIS N N 120.464 0.063 1 822 83 83 GLY H H 7.729 0.009 1 823 83 83 GLY HA2 H 4.046 0.024 1 824 83 83 GLY HA3 H 4.046 0.024 1 825 83 83 GLY C C 172.387 0.018 1 826 83 83 GLY CA C 44.078 0.041 1 827 83 83 GLY N N 108.548 0.02 1 828 84 84 GLN H H 8.637 0.005 1 829 84 84 GLN HA H 4.028 0.001 1 830 84 84 GLN HB2 H 2.210 0.005 1 831 84 84 GLN HB3 H 2.210 0.005 1 832 84 84 GLN HG2 H 2.482 0.001 2 833 84 84 GLN HG3 H 2.619 0.0 2 834 84 84 GLN HE21 H 7.655 0.022 1 835 84 84 GLN HE22 H 6.931 0.021 1 836 84 84 GLN C C 178.499 0.03 1 837 84 84 GLN CA C 60.137 0.054 1 838 84 84 GLN CB C 29.124 0.008 1 839 84 84 GLN CG C 34.649 0.007 1 840 84 84 GLN N N 119.284 0.104 1 841 84 84 GLN NE2 N 112.208 0.235 1 842 85 85 VAL H H 7.783 0.003 1 843 85 85 VAL HA H 4.385 0.002 1 844 85 85 VAL HB H 1.450 0.005 1 845 85 85 VAL HG1 H 0.377 0.003 2 846 85 85 VAL HG2 H 0.267 0.005 2 847 85 85 VAL C C 173.067 0.013 1 848 85 85 VAL CA C 60.207 0.015 1 849 85 85 VAL CB C 34.594 0.046 1 850 85 85 VAL CG1 C 19.900 0.026 2 851 85 85 VAL CG2 C 21.384 0.008 2 852 85 85 VAL N N 112.192 0.034 1 853 86 86 ASP H H 8.803 0.004 1 854 86 86 ASP HA H 4.355 0.005 1 855 86 86 ASP HB2 H 3.174 0.005 2 856 86 86 ASP HB3 H 2.940 0.005 2 857 86 86 ASP C C 174.724 0.019 1 858 86 86 ASP CA C 52.709 0.021 1 859 86 86 ASP CB C 42.409 0.011 1 860 86 86 ASP N N 125.851 0.025 1 861 87 87 ILE H H 8.307 0.016 1 862 87 87 ILE HA H 5.508 0.005 1 863 87 87 ILE HG12 H 1.456 0.005 1 864 87 87 ILE HG13 H 1.456 0.005 1 865 87 87 ILE HG2 H 0.839 0.005 1 866 87 87 ILE HD1 H 0.734 0.01 1 867 87 87 ILE C C 175.281 0.016 1 868 87 87 ILE CA C 58.942 0.009 1 869 87 87 ILE CB C 41.934 0.037 1 870 87 87 ILE CG1 C 26.724 0.03 1 871 87 87 ILE CG2 C 19.996 0.03 1 872 87 87 ILE CD1 C 16.625 0.013 1 873 87 87 ILE N N 120.696 0.08 1 874 88 88 PHE H H 8.858 0.002 1 875 88 88 PHE HA H 5.649 0.001 1 876 88 88 PHE HB2 H 3.396 0.001 2 877 88 88 PHE HB3 H 2.748 0.001 2 878 88 88 PHE HD1 H 6.982 0.005 1 879 88 88 PHE HD2 H 6.982 0.005 1 880 88 88 PHE HE1 H 7.924 0.0 1 881 88 88 PHE HE2 H 7.924 0.0 1 882 88 88 PHE HZ H 6.910 0.0 1 883 88 88 PHE C C 174.054 0.013 1 884 88 88 PHE CA C 55.712 0.022 1 885 88 88 PHE CB C 41.358 0.072 1 886 88 88 PHE CD1 C 132.923 0.03 1 887 88 88 PHE CD2 C 132.923 0.03 1 888 88 88 PHE N N 118.658 0.078 1 889 89 89 SER H H 9.119 0.004 1 890 89 89 SER HA H 4.417 0.005 1 891 89 89 SER HB2 H 3.817 0.001 1 892 89 89 SER HB3 H 3.817 0.001 1 893 89 89 SER C C 176.216 0.042 1 894 89 89 SER CA C 54.510 0.02 1 895 89 89 SER CB C 65.392 0.091 1 896 89 89 SER N N 112.211 0.038 1 897 90 90 LEU H H 9.604 0.003 1 898 90 90 LEU HA H 3.995 0.002 1 899 90 90 LEU HB2 H 1.771 0.49 1 900 90 90 LEU HB3 H 1.771 0.49 1 901 90 90 LEU HD1 H 0.788 0.004 2 902 90 90 LEU HD2 H 1.077 0.002 2 903 90 90 LEU C C 178.162 0.02 1 904 90 90 LEU CA C 56.392 0.02 1 905 90 90 LEU CB C 41.992 0.023 1 906 90 90 LEU CD1 C 23.786 0.018 2 907 90 90 LEU CD2 C 24.693 0.076 2 908 90 90 LEU N N 126.992 0.028 1 909 91 91 GLY H H 8.894 0.005 1 910 91 91 GLY C C 170.787 0.03 1 911 91 91 GLY CA C 44.545 0.03 1 912 91 91 GLY N N 109.187 0.046 1 913 92 92 PRO HA H 2.526 0.005 1 914 92 92 PRO HB2 H 1.367 0.007 2 915 92 92 PRO HB3 H 1.414 0.014 2 916 92 92 PRO HG2 H 1.183 0.002 2 917 92 92 PRO HG3 H 1.720 0.001 2 918 92 92 PRO HD2 H 2.035 0.622 1 919 92 92 PRO HD3 H 2.035 0.622 1 920 92 92 PRO C C 177.937 0.03 1 921 92 92 PRO CA C 64.093 0.024 1 922 92 92 PRO CB C 30.724 0.007 1 923 92 92 PRO CG C 25.842 0.052 1 924 92 92 PRO CD C 48.180 0.024 1 925 93 93 ASP H H 9.414 0.004 1 926 93 93 ASP HA H 4.117 0.002 1 927 93 93 ASP HB2 H 2.858 0.001 2 928 93 93 ASP HB3 H 2.483 0.001 2 929 93 93 ASP C C 177.888 0.013 1 930 93 93 ASP CA C 53.898 0.033 1 931 93 93 ASP CB C 38.937 0.022 1 932 93 93 ASP N N 115.572 0.042 1 933 94 94 GLY H H 7.645 0.007 1 934 94 94 GLY HA2 H 3.920 0.0 2 935 94 94 GLY HA3 H 3.399 0.002 2 936 94 94 GLY C C 172.967 0.01 1 937 94 94 GLY CA C 46.624 0.035 1 938 94 94 GLY N N 107.364 0.046 1 939 95 95 VAL H H 8.338 0.004 1 940 95 95 VAL N N 119.522 0.097 1 941 96 96 PRO HA H 4.772 0.002 1 942 96 96 PRO HB2 H 2.187 0.001 2 943 96 96 PRO HB3 H 2.313 0.004 2 944 96 96 PRO HG2 H 2.159 0.005 2 945 96 96 PRO HG3 H 2.210 0.005 2 946 96 96 PRO C C 175.716 0.03 1 947 96 96 PRO CA C 63.498 0.021 1 948 96 96 PRO CB C 32.378 0.046 1 949 96 96 PRO CG C 26.568 0.03 1 950 96 96 PRO CD C 51.407 0.03 1 951 97 97 GLU H H 10.443 0.006 1 952 97 97 GLU HA H 3.635 0.003 1 953 97 97 GLU HB2 H 2.072 0.002 1 954 97 97 GLU HB3 H 2.072 0.002 1 955 97 97 GLU HG2 H 2.093 0.012 2 956 97 97 GLU HG3 H 2.060 0.004 2 957 97 97 GLU C C 175.737 0.025 1 958 97 97 GLU CA C 56.731 0.032 1 959 97 97 GLU CB C 26.458 0.063 1 960 97 97 GLU CG C 37.242 0.005 1 961 97 97 GLU N N 118.361 0.048 1 962 98 98 SER H H 7.734 0.003 1 963 98 98 SER C C 174.857 0.03 1 964 98 98 SER CA C 55.633 0.03 1 965 98 98 SER CB C 65.666 0.03 1 966 98 98 SER N N 113.555 0.015 1 967 99 99 ASN HA H 4.410 0.005 1 968 99 99 ASN HB2 H 2.816 0.005 1 969 99 99 ASN HB3 H 2.816 0.005 1 970 99 99 ASN C C 175.382 0.03 1 971 99 99 ASN CA C 55.595 0.03 1 972 99 99 ASN CB C 38.304 0.03 1 973 100 100 ASP H H 7.447 0.002 1 974 100 100 ASP HA H 4.450 0.005 1 975 100 100 ASP HB2 H 2.820 0.005 2 976 100 100 ASP HB3 H 2.318 0.005 2 977 100 100 ASP C C 176.684 0.021 1 978 100 100 ASP CA C 52.644 0.021 1 979 100 100 ASP CB C 41.126 0.005 1 980 100 100 ASP N N 117.983 0.029 1 981 101 101 ASP H H 7.191 0.002 1 982 101 101 ASP HA H 4.097 0.003 1 983 101 101 ASP HB2 H 2.638 0.016 1 984 101 101 ASP HB3 H 2.638 0.016 1 985 101 101 ASP C C 177.102 0.016 1 986 101 101 ASP CA C 55.525 0.012 1 987 101 101 ASP CB C 40.350 0.034 1 988 101 101 ASP N N 120.072 0.048 1 989 102 102 ILE H H 7.940 0.01 1 990 102 102 ILE HA H 4.132 0.006 1 991 102 102 ILE HB H 1.736 0.005 1 992 102 102 ILE HG2 H 0.688 0.002 1 993 102 102 ILE C C 174.430 0.018 1 994 102 102 ILE CA C 61.176 0.054 1 995 102 102 ILE CB C 41.334 0.017 1 996 102 102 ILE CG1 C 27.055 0.03 1 997 102 102 ILE CG2 C 18.343 0.003 1 998 102 102 ILE N N 119.525 0.134 1 999 103 103 GLY H H 7.722 0.013 1 1000 103 103 GLY HA2 H 4.784 0.008 2 1001 103 103 GLY HA3 H 1.288 0.009 2 1002 103 103 GLY C C 174.156 0.03 1 1003 103 103 GLY CA C 42.425 0.025 1 1004 103 103 GLY N N 111.823 0.058 1 1005 104 104 ASN H H 9.403 0.006 1 1006 104 104 ASN HA H 3.965 0.006 1 1007 104 104 ASN HB2 H 3.239 0.001 2 1008 104 104 ASN HB3 H 2.523 0.004 2 1009 104 104 ASN C C 174.921 0.03 1 1010 104 104 ASN CA C 55.268 0.018 1 1011 104 104 ASN CB C 35.885 0.062 1 1012 104 104 ASN N N 120.304 0.072 1 1013 105 105 TRP H H 7.251 0.014 1 1014 105 105 TRP HA H 4.710 0.0 1 1015 105 105 TRP HB2 H 3.339 0.024 1 1016 105 105 TRP HB3 H 3.339 0.024 1 1017 105 105 TRP HD1 H 6.826 0.015 1 1018 105 105 TRP HE1 H 10.015 0.005 1 1019 105 105 TRP HZ2 H 7.083 0.005 1 1020 105 105 TRP C C 176.040 0.03 1 1021 105 105 TRP CA C 59.006 0.01 1 1022 105 105 TRP CB C 27.906 0.075 1 1023 105 105 TRP CD1 C 127.927 0.03 1 1024 105 105 TRP CZ2 C 114.907 0.03 1 1025 105 105 TRP N N 117.182 0.096 1 1026 105 105 TRP NE1 N 132.381 0.03 1 1027 106 106 THR H H 6.961 0.002 1 1028 106 106 THR HA H 4.216 0.002 1 1029 106 106 THR HB H 4.191 0.0 1 1030 106 106 THR C C 175.164 0.03 1 1031 106 106 THR CA C 62.184 0.031 1 1032 106 106 THR CB C 69.505 0.038 1 1033 106 106 THR N N 113.225 0.045 1 1034 107 107 ILE H H 7.269 0.016 1 1035 107 107 ILE HA H 4.010 0.005 1 1036 107 107 ILE HB H 1.884 0.0 1 1037 107 107 ILE HG2 H 0.771 0.005 1 1038 107 107 ILE C C 176.558 0.018 1 1039 107 107 ILE CA C 62.363 0.001 1 1040 107 107 ILE CB C 38.266 0.048 1 1041 107 107 ILE CG1 C 26.886 0.03 1 1042 107 107 ILE CG2 C 17.639 0.015 1 1043 107 107 ILE N N 119.628 0.029 1 1044 108 108 GLY H H 8.345 0.012 1 1045 108 108 GLY HA2 H 3.793 0.002 2 1046 108 108 GLY HA3 H 3.913 0.004 2 1047 108 108 GLY C C 174.023 0.03 1 1048 108 108 GLY CA C 45.290 0.042 1 1049 108 108 GLY N N 111.301 0.026 1 1050 109 109 PHE H H 8.001 0.009 1 1051 109 109 PHE HB2 H 2.932 0.005 1 1052 109 109 PHE HB3 H 2.932 0.005 1 1053 109 109 PHE HD1 H 7.031 0.003 1 1054 109 109 PHE HD2 H 7.031 0.003 1 1055 109 109 PHE HE1 H 7.250 0.001 1 1056 109 109 PHE HE2 H 7.250 0.001 1 1057 109 109 PHE HZ H 7.183 0.002 1 1058 109 109 PHE C C 175.565 0.03 1 1059 109 109 PHE CA C 58.261 0.03 1 1060 109 109 PHE CB C 39.461 0.069 1 1061 109 109 PHE CD1 C 132.653 0.03 1 1062 109 109 PHE CD2 C 132.653 0.03 1 1063 109 109 PHE CE1 C 131.594 0.03 1 1064 109 109 PHE CE2 C 131.594 0.03 1 1065 109 109 PHE CZ C 129.685 0.03 1 1066 109 109 PHE N N 120.139 0.062 1 stop_ save_