data_15828 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure for PF0385 ; _BMRB_accession_number 15828 _BMRB_flat_file_name bmr15828.str _Entry_type original _Submission_date 2008-06-26 _Accession_date 2008-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NESG target ID: PfG1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prestegard James H. . 2 Tian Fang . . 3 Baucom Clay . . 4 Adams Michael 'W. W.' . 5 Sugar Frank J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 386 "13C chemical shifts" 248 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-07 update BMRB 'Change the atom 80 TRP HD1 to CD1 for the shift 127.791' 2010-06-02 update BMRB 'edit assembly name' 2008-08-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_NMR_structure_of_PF0385 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of PF0385' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prestegard James H. . 2 Tian Fang . . 3 Baucom Clay . . 4 Adams Michael 'W. W.' . 5 Sugar Frank J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PF0385 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PF0385 $PF0385 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_PF0385 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PF0385 _Molecular_mass 10472.290 _Mol_thiol_state 'disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MAKCPICGSPLKWEELIEEM LIIENFEEIVKDRERFLAQV EEFVFKCPVCGEEFYGKTLP RREAEKVFELLNDFKGGIDW ENKRVKLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 CYS 5 PRO 6 ILE 7 CYS 8 GLY 9 SER 10 PRO 11 LEU 12 LYS 13 TRP 14 GLU 15 GLU 16 LEU 17 ILE 18 GLU 19 GLU 20 MET 21 LEU 22 ILE 23 ILE 24 GLU 25 ASN 26 PHE 27 GLU 28 GLU 29 ILE 30 VAL 31 LYS 32 ASP 33 ARG 34 GLU 35 ARG 36 PHE 37 LEU 38 ALA 39 GLN 40 VAL 41 GLU 42 GLU 43 PHE 44 VAL 45 PHE 46 LYS 47 CYS 48 PRO 49 VAL 50 CYS 51 GLY 52 GLU 53 GLU 54 PHE 55 TYR 56 GLY 57 LYS 58 THR 59 LEU 60 PRO 61 ARG 62 ARG 63 GLU 64 ALA 65 GLU 66 LYS 67 VAL 68 PHE 69 GLU 70 LEU 71 LEU 72 ASN 73 ASP 74 PHE 75 LYS 76 GLY 77 GLY 78 ILE 79 ASP 80 TRP 81 GLU 82 ASN 83 LYS 84 ARG 85 VAL 86 LYS 87 LEU 88 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 2K5C "Nmr Structure For Pf0385" 100.00 95 100.00 100.00 8.56e-55 GB AAL80509 "hypothetical protein PF0385 [Pyrococcus furiosus DSM 3638]" 100.00 108 100.00 100.00 4.23e-54 GB AFN03141 "hypothetical protein PFC_00840 [Pyrococcus furiosus COM1]" 100.00 108 100.00 100.00 4.23e-54 REF WP_011011499 "hypothetical protein [Pyrococcus furiosus]" 100.00 108 100.00 100.00 4.23e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PF0385 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus 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 $PF0385 'recombinant technology' . Escherichia coli BL21 pet27 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2 mM 13C, 15N labeled protein in 20 mM Tris-Mops, 5 mM DTT, 50 mM KCl, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PF0385 1.2 mM '[U-100% 13C; U-100% 15N]' Tris-Mops 20 mM 'natural abundance' DTT 5 mM 'natural abundance' KCl 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8 mM 13C, 15N protein in 20 mM Tris-Mops, 50 mM KCl, 5 mM DTT, pH 7.0 with 3% PEG' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PF0385 0.8 mM '[U-100% 13C; U-100% 15N]' Tris-Mops 20 mM 'natural abundance' DTT 5 mM 'natural abundance' KCl 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC-IPAP_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-IPAP' _Sample_label $sample_2 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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' 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 PF0385 _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 8 1 MET H H 8.810 0.04 1 2 8 1 MET HA H 5.205 0.04 1 3 8 1 MET HB2 H 1.928 0.04 2 4 8 1 MET HB3 H 2.033 0.04 2 5 8 1 MET HG2 H 2.560 0.04 2 6 8 1 MET HG3 H 2.360 0.04 2 7 8 1 MET CA C 54.020 0.2 1 8 8 1 MET CB C 33.460 0.2 1 9 8 1 MET CG C 31.827 0.2 1 10 8 1 MET N N 123.540 0.05 1 11 9 2 ALA H H 9.040 0.04 1 12 9 2 ALA HA H 4.563 0.04 1 13 9 2 ALA HB H 0.494 0.04 1 14 9 2 ALA CA C 50.360 0.2 1 15 9 2 ALA CB C 20.040 0.2 1 16 9 2 ALA N N 126.680 0.05 1 17 10 3 LYS H H 8.050 0.04 1 18 10 3 LYS HA H 4.609 0.04 1 19 10 3 LYS HB2 H 1.292 0.04 2 20 10 3 LYS CA C 54.490 0.2 1 21 10 3 LYS CB C 35.150 0.2 1 22 10 3 LYS N N 121.420 0.05 1 23 11 4 CYS H H 8.420 0.04 1 24 11 4 CYS HA H 3.727 0.04 1 25 11 4 CYS HB2 H 2.917 0.04 2 26 11 4 CYS HB3 H 2.997 0.04 2 27 11 4 CYS CA C 56.660 0.2 1 28 11 4 CYS CB C 32.700 0.2 1 29 11 4 CYS N N 127.040 0.05 1 30 12 5 PRO HA H 4.189 0.04 1 31 12 5 PRO HB2 H 1.792 0.04 2 32 12 5 PRO HB3 H 2.041 0.04 2 33 12 5 PRO HG2 H 2.344 0.04 2 34 12 5 PRO CA C 63.750 0.2 1 35 12 5 PRO CB C 31.975 0.2 1 36 13 6 ILE H H 9.480 0.04 1 37 13 6 ILE HA H 3.978 0.04 1 38 13 6 ILE HB H 1.886 0.04 1 39 13 6 ILE HD1 H 0.752 0.04 1 40 13 6 ILE HG12 H 1.221 0.04 1 41 13 6 ILE HG2 H 0.800 0.04 2 42 13 6 ILE CA C 62.610 0.2 1 43 13 6 ILE CB C 37.450 0.2 1 44 13 6 ILE CD1 C 11.823 0.2 1 45 13 6 ILE CG1 C 27.451 0.2 2 46 13 6 ILE CG2 C 18.700 0.2 1 47 13 6 ILE N N 123.570 0.05 1 48 14 7 CYS H H 9.510 0.04 1 49 14 7 CYS HA H 4.789 0.04 1 50 14 7 CYS HB2 H 2.765 0.04 2 51 14 7 CYS HB3 H 3.243 0.04 2 52 14 7 CYS CA C 58.740 0.2 1 53 14 7 CYS CB C 32.330 0.2 1 54 14 7 CYS N N 121.260 0.05 1 55 15 8 GLY H H 7.750 0.04 1 56 15 8 GLY HA2 H 3.693 0.04 2 57 15 8 GLY HA3 H 4.050 0.04 2 58 15 8 GLY CA C 45.970 0.2 1 59 15 8 GLY N N 111.830 0.05 1 60 16 9 SER H H 8.850 0.04 1 61 16 9 SER CA C 58.660 0.2 1 62 16 9 SER CB C 62.240 0.2 1 63 16 9 SER N N 120.260 0.05 1 64 17 10 PRO HA H 4.621 0.04 1 65 17 10 PRO HB2 H 1.760 0.04 2 66 17 10 PRO HB3 H 2.146 0.04 2 67 17 10 PRO CA C 62.664 0.2 1 68 17 10 PRO CB C 32.008 0.2 1 69 18 11 LEU H H 8.270 0.04 1 70 18 11 LEU HA H 4.508 0.04 1 71 18 11 LEU HB2 H 1.022 0.04 2 72 18 11 LEU HD1 H 0.711 0.04 2 73 18 11 LEU HD2 H 0.937 0.04 2 74 18 11 LEU HG H 1.555 0.04 1 75 18 11 LEU CA C 52.310 0.2 1 76 18 11 LEU CB C 45.420 0.2 1 77 18 11 LEU CD1 C 26.161 0.2 1 78 18 11 LEU CD2 C 23.501 0.2 1 79 18 11 LEU CG C 23.076 0.2 1 80 18 11 LEU N N 123.430 0.05 1 81 19 12 LYS H H 9.230 0.04 1 82 19 12 LYS HA H 4.625 0.04 1 83 19 12 LYS HB2 H 1.686 0.04 2 84 19 12 LYS HB3 H 2.176 0.04 2 85 19 12 LYS CA C 56.110 0.2 1 86 19 12 LYS CB C 32.610 0.2 1 87 19 12 LYS N N 122.350 0.05 1 88 20 13 TRP H H 8.920 0.04 1 89 20 13 TRP HA H 4.082 0.04 1 90 20 13 TRP HB2 H 2.988 0.04 2 91 20 13 TRP HD1 H 6.673 0.04 1 92 20 13 TRP HE1 H 10.350 0.04 3 93 20 13 TRP HH2 H 6.817 0.04 1 94 20 13 TRP HZ2 H 7.205 0.04 3 95 20 13 TRP CA C 62.580 0.2 1 96 20 13 TRP CB C 28.910 0.2 1 97 20 13 TRP CD1 C 125.450 0.2 3 98 20 13 TRP CH2 C 124.042 0.2 1 99 20 13 TRP CZ2 C 113.731 0.2 3 100 20 13 TRP N N 125.980 0.05 1 101 20 13 TRP NE1 N 128.873 0.05 1 102 21 14 GLU H H 10.330 0.04 1 103 21 14 GLU HA H 3.672 0.04 1 104 21 14 GLU HB2 H 1.949 0.04 2 105 21 14 GLU HB3 H 1.949 0.04 2 106 21 14 GLU CA C 61.180 0.2 1 107 21 14 GLU CB C 29.340 0.2 1 108 21 14 GLU CG C 37.493 0.2 1 109 21 14 GLU N N 117.560 0.05 1 110 22 15 GLU H H 6.820 0.04 1 111 22 15 GLU HA H 4.146 0.04 1 112 22 15 GLU HB2 H 2.204 0.04 2 113 22 15 GLU HB3 H 2.095 0.04 2 114 22 15 GLU CA C 58.490 0.2 1 115 22 15 GLU CB C 29.420 0.2 1 116 22 15 GLU N N 115.710 0.05 1 117 23 16 LEU H H 7.430 0.04 1 118 23 16 LEU HA H 4.140 0.04 1 119 23 16 LEU HB2 H 1.039 0.04 2 120 23 16 LEU HB3 H 1.835 0.04 2 121 23 16 LEU HD1 H 0.346 0.04 2 122 23 16 LEU HD2 H -0.440 0.04 2 123 23 16 LEU HG H 1.301 0.04 1 124 23 16 LEU CA C 57.950 0.2 1 125 23 16 LEU CB C 39.650 0.2 1 126 23 16 LEU CD1 C 21.200 0.2 1 127 23 16 LEU CD2 C 23.701 0.2 1 128 23 16 LEU CG C 26.201 0.2 1 129 23 16 LEU N N 119.470 0.05 1 130 24 17 ILE H H 8.630 0.04 1 131 24 17 ILE HA H 3.764 0.04 1 132 24 17 ILE HB H 2.143 0.04 1 133 24 17 ILE HD1 H 1.114 0.04 1 134 24 17 ILE HG12 H 1.440 0.04 1 135 24 17 ILE HG13 H 2.341 0.04 1 136 24 17 ILE HG2 H 0.992 0.04 2 137 24 17 ILE CA C 62.260 0.2 1 138 24 17 ILE CB C 34.360 0.2 1 139 24 17 ILE CD1 C 79.337 0.2 1 140 24 17 ILE CG1 C 26.826 0.2 2 141 24 17 ILE CG2 C 18.075 0.2 1 142 24 17 ILE N N 116.760 0.05 1 143 25 18 GLU H H 7.980 0.04 1 144 25 18 GLU HA H 3.595 0.04 1 145 25 18 GLU HB2 H 1.993 0.04 2 146 25 18 GLU HB3 H 2.249 0.04 2 147 25 18 GLU CA C 59.830 0.2 1 148 25 18 GLU CB C 28.950 0.2 1 149 25 18 GLU N N 118.430 0.05 1 150 26 19 GLU H H 7.470 0.04 1 151 26 19 GLU HA H 4.063 0.04 1 152 26 19 GLU HB2 H 2.366 0.04 2 153 26 19 GLU HB3 H 2.577 0.04 2 154 26 19 GLU CA C 59.040 0.2 1 155 26 19 GLU CB C 28.370 0.2 1 156 26 19 GLU CG C 33.664 0.2 1 157 26 19 GLU N N 116.970 0.05 1 158 27 20 MET H H 7.260 0.04 1 159 27 20 MET HA H 3.250 0.04 1 160 27 20 MET HB2 H 1.294 0.04 2 161 27 20 MET HB3 H 1.623 0.04 2 162 27 20 MET CA C 56.870 0.2 1 163 27 20 MET CB C 33.470 0.2 1 164 27 20 MET CG C 31.886 0.2 1 165 27 20 MET N N 113.550 0.05 1 166 28 21 LEU H H 6.990 0.04 1 167 28 21 LEU HA H 3.738 0.04 1 168 28 21 LEU HB2 H 1.518 0.04 2 169 28 21 LEU HB3 H 1.690 0.04 2 170 28 21 LEU HD1 H 0.429 0.04 2 171 28 21 LEU CA C 56.540 0.2 1 172 28 21 LEU CB C 39.890 0.2 1 173 28 21 LEU CD1 C 25.113 0.2 1 174 28 21 LEU N N 113.620 0.05 1 175 29 22 ILE H H 6.590 0.04 1 176 29 22 ILE HA H 4.163 0.04 1 177 29 22 ILE HB H 2.044 0.04 1 178 29 22 ILE HD1 H 0.907 0.04 1 179 29 22 ILE HG12 H 1.412 0.04 1 180 29 22 ILE HG13 H 1.391 0.04 1 181 29 22 ILE HG2 H 0.993 0.04 2 182 29 22 ILE CA C 61.050 0.2 1 183 29 22 ILE CB C 38.470 0.2 1 184 29 22 ILE CD1 C 14.359 0.2 1 185 29 22 ILE CG1 C 26.826 0.2 2 186 29 22 ILE CG2 C 18.224 0.2 1 187 29 22 ILE N N 110.880 0.05 1 188 30 23 ILE H H 7.830 0.04 1 189 30 23 ILE HA H 3.773 0.04 1 190 30 23 ILE HB H 1.804 0.04 1 191 30 23 ILE HD1 H 0.742 0.04 1 192 30 23 ILE HG12 H 1.147 0.04 1 193 30 23 ILE HG13 H 1.548 0.04 1 194 30 23 ILE HG2 H 1.000 0.04 2 195 30 23 ILE CA C 62.420 0.2 1 196 30 23 ILE CB C 38.110 0.2 1 197 30 23 ILE CD1 C 13.699 0.2 1 198 30 23 ILE CG1 C 28.076 0.2 2 199 30 23 ILE CG2 C 16.824 0.2 1 200 30 23 ILE N N 125.470 0.05 1 201 31 24 GLU H H 8.920 0.04 1 202 31 24 GLU HA H 4.062 0.04 1 203 31 24 GLU HB2 H 1.990 0.04 2 204 31 24 GLU HG2 H 2.315 0.04 2 205 31 24 GLU CA C 58.420 0.2 1 206 31 24 GLU CB C 29.500 0.2 1 207 31 24 GLU N N 130.620 0.05 1 208 32 25 ASN H H 8.970 0.04 1 209 32 25 ASN HA H 4.752 0.04 1 210 32 25 ASN HB2 H 2.909 0.04 2 211 32 25 ASN HB3 H 2.957 0.04 2 212 32 25 ASN CA C 53.510 0.2 1 213 32 25 ASN CB C 37.260 0.2 1 214 32 25 ASN N N 116.940 0.05 1 215 33 26 PHE H H 7.980 0.04 1 216 33 26 PHE HA H 4.204 0.04 1 217 33 26 PHE HB2 H 3.093 0.04 2 218 33 26 PHE HB3 H 3.734 0.04 2 219 33 26 PHE HD1 H 7.137 0.04 3 220 33 26 PHE HE1 H 6.961 0.04 3 221 33 26 PHE CA C 61.890 0.2 1 222 33 26 PHE CB C 38.930 0.2 1 223 33 26 PHE CD1 C 131.726 0.2 3 224 33 26 PHE CE1 C 129.500 0.2 3 225 33 26 PHE N N 120.340 0.05 1 226 34 27 GLU H H 9.140 0.04 1 227 34 27 GLU HA H 3.777 0.04 1 228 34 27 GLU HB2 H 0.991 0.04 2 229 34 27 GLU HB3 H 1.348 0.04 2 230 34 27 GLU HG2 H 1.633 0.04 2 231 34 27 GLU HG3 H 1.726 0.04 2 232 34 27 GLU CA C 59.420 0.2 1 233 34 27 GLU CB C 28.270 0.2 1 234 34 27 GLU CG C 35.322 0.2 1 235 34 27 GLU N N 115.760 0.05 1 236 35 28 GLU H H 7.180 0.04 1 237 35 28 GLU HA H 4.102 0.04 1 238 35 28 GLU HB2 H 2.010 0.04 2 239 35 28 GLU CA C 57.530 0.2 1 240 35 28 GLU CB C 30.190 0.2 1 241 35 28 GLU N N 115.260 0.05 1 242 36 29 ILE H H 7.460 0.04 1 243 36 29 ILE HA H 3.403 0.04 1 244 36 29 ILE HB H 1.798 0.04 1 245 36 29 ILE HD1 H 0.958 0.04 1 246 36 29 ILE HG12 H 0.849 0.04 1 247 36 29 ILE HG2 H 0.849 0.04 2 248 36 29 ILE CA C 65.280 0.2 1 249 36 29 ILE CB C 38.030 0.2 1 250 36 29 ILE CD1 C 13.829 0.2 1 251 36 29 ILE CG1 C 17.518 0.2 2 252 36 29 ILE CG2 C 17.518 0.2 1 253 36 29 ILE N N 121.900 0.05 1 254 37 30 VAL H H 7.780 0.04 1 255 37 30 VAL HA H 3.566 0.04 1 256 37 30 VAL HB H 1.343 0.04 1 257 37 30 VAL HG1 H 0.614 0.04 2 258 37 30 VAL HG2 H 0.566 0.04 2 259 37 30 VAL CA C 63.540 0.2 1 260 37 30 VAL CB C 31.300 0.2 1 261 37 30 VAL CG1 C 22.450 0.2 1 262 37 30 VAL CG2 C 20.499 0.2 1 263 37 30 VAL N N 113.020 0.05 1 264 38 31 LYS H H 6.570 0.04 1 265 38 31 LYS HA H 4.475 0.04 1 266 38 31 LYS HB2 H 1.702 0.04 2 267 38 31 LYS HB3 H 1.936 0.04 2 268 38 31 LYS CA C 55.860 0.2 1 269 38 31 LYS CB C 33.350 0.2 1 270 38 31 LYS N N 113.740 0.05 1 271 39 32 ASP H H 7.850 0.04 1 272 39 32 ASP HA H 4.908 0.04 1 273 39 32 ASP HB2 H 2.362 0.04 2 274 39 32 ASP HB3 H 2.916 0.04 2 275 39 32 ASP CA C 52.470 0.2 1 276 39 32 ASP CB C 44.140 0.2 1 277 39 32 ASP N N 122.140 0.05 1 278 40 33 ARG H H 8.520 0.04 1 279 40 33 ARG HA H 2.229 0.04 1 280 40 33 ARG HB2 H 1.114 0.04 2 281 40 33 ARG HB3 H 1.314 0.04 2 282 40 33 ARG CA C 60.250 0.2 1 283 40 33 ARG CB C 30.980 0.2 1 284 40 33 ARG CG C 27.058 0.2 1 285 40 33 ARG N N 127.700 0.05 1 286 41 34 GLU H H 7.890 0.04 1 287 41 34 GLU HA H 3.853 0.04 1 288 41 34 GLU HB2 H 2.234 0.04 2 289 41 34 GLU HB3 H 1.975 0.04 2 290 41 34 GLU CA C 59.370 0.2 1 291 41 34 GLU CB C 28.940 0.2 1 292 41 34 GLU N N 114.560 0.05 1 293 42 35 ARG H H 8.250 0.04 1 294 42 35 ARG HA H 4.057 0.04 1 295 42 35 ARG HB2 H 1.944 0.04 2 296 42 35 ARG CA C 59.170 0.2 1 297 42 35 ARG CB C 30.710 0.2 1 298 42 35 ARG N N 120.540 0.05 1 299 43 36 PHE H H 9.290 0.04 1 300 43 36 PHE HA H 3.845 0.04 1 301 43 36 PHE HB2 H 2.929 0.04 2 302 43 36 PHE HB3 H 3.519 0.04 2 303 43 36 PHE HD1 H 6.942 0.04 3 304 43 36 PHE HE1 H 7.279 0.04 3 305 43 36 PHE CA C 62.210 0.2 1 306 43 36 PHE CB C 38.600 0.2 1 307 43 36 PHE CD1 C 131.540 0.2 3 308 43 36 PHE CE1 C 130.603 0.2 3 309 43 36 PHE N N 121.760 0.05 1 310 44 37 LEU H H 8.380 0.04 1 311 44 37 LEU HA H 3.645 0.04 1 312 44 37 LEU HB2 H 1.277 0.04 2 313 44 37 LEU HB3 H 1.757 0.04 2 314 44 37 LEU HD1 H 0.700 0.04 2 315 44 37 LEU HD2 H 0.748 0.04 2 316 44 37 LEU HG H 1.968 0.04 1 317 44 37 LEU CA C 57.870 0.2 1 318 44 37 LEU CB C 40.620 0.2 1 319 44 37 LEU CD1 C 26.152 0.2 1 320 44 37 LEU N N 118.130 0.05 1 321 45 38 ALA H H 7.620 0.04 1 322 45 38 ALA HA H 4.170 0.04 1 323 45 38 ALA HB H 1.449 0.04 1 324 45 38 ALA CA C 54.640 0.2 1 325 45 38 ALA CB C 18.080 0.2 1 326 45 38 ALA N N 120.070 0.05 1 327 46 39 GLN H H 8.010 0.04 1 328 46 39 GLN HA H 4.092 0.04 1 329 46 39 GLN HB2 H 2.086 0.04 2 330 46 39 GLN HB3 H 2.245 0.04 2 331 46 39 GLN HG2 H 2.150 0.04 2 332 46 39 GLN HG3 H 2.233 0.04 2 333 46 39 GLN CA C 57.510 0.2 1 334 46 39 GLN CB C 28.050 0.2 1 335 46 39 GLN CG C 36.203 0.2 1 336 46 39 GLN N N 117.380 0.05 1 337 47 40 VAL H H 8.350 0.04 1 338 47 40 VAL HA H 3.478 0.04 1 339 47 40 VAL HB H 1.989 0.04 1 340 47 40 VAL HG1 H 0.980 0.04 2 341 47 40 VAL HG2 H 0.416 0.04 2 342 47 40 VAL CA C 67.010 0.2 1 343 47 40 VAL CB C 31.660 0.2 1 344 47 40 VAL CG1 C 21.200 0.2 1 345 47 40 VAL CG2 C 22.900 0.2 1 346 47 40 VAL N N 119.810 0.05 1 347 48 41 GLU H H 7.620 0.04 1 348 48 41 GLU HA H 3.572 0.04 1 349 48 41 GLU HB2 H 2.358 0.04 2 350 48 41 GLU HB3 H 1.996 0.04 2 351 48 41 GLU HG2 H 2.142 0.04 2 352 48 41 GLU HG3 H 2.650 0.04 2 353 48 41 GLU CA C 59.580 0.2 1 354 48 41 GLU CB C 30.060 0.2 1 355 48 41 GLU CG C 37.440 0.2 1 356 48 41 GLU N N 114.990 0.05 1 357 49 42 GLU H H 7.170 0.04 1 358 49 42 GLU HA H 4.409 0.04 1 359 49 42 GLU HB2 H 1.879 0.04 2 360 49 42 GLU HB3 H 2.256 0.04 2 361 49 42 GLU HG2 H 2.404 0.04 2 362 49 42 GLU CA C 55.630 0.2 1 363 49 42 GLU CB C 30.870 0.2 1 364 49 42 GLU CG C 36.203 0.2 1 365 49 42 GLU N N 112.570 0.05 1 366 50 43 PHE H H 7.750 0.04 1 367 50 43 PHE HA H 3.949 0.04 1 368 50 43 PHE HB2 H 2.521 0.04 2 369 50 43 PHE HB3 H 3.152 0.04 2 370 50 43 PHE CA C 59.230 0.2 1 371 50 43 PHE CB C 39.530 0.2 1 372 50 43 PHE N N 123.550 0.05 1 373 51 44 VAL H H 6.450 0.04 1 374 51 44 VAL HA H 3.654 0.04 1 375 51 44 VAL HB H 1.248 0.04 1 376 51 44 VAL HG1 H 0.183 0.04 2 377 51 44 VAL HG2 H 0.235 0.04 2 378 51 44 VAL CA C 61.280 0.2 1 379 51 44 VAL CB C 30.310 0.2 1 380 51 44 VAL CG1 C 20.575 0.2 1 381 51 44 VAL CG2 C 21.200 0.2 1 382 51 44 VAL N N 124.560 0.05 1 383 52 45 PHE H H 8.270 0.04 1 384 52 45 PHE HA H 4.140 0.04 1 385 52 45 PHE HB2 H 1.121 0.04 2 386 52 45 PHE HB3 H 2.162 0.04 2 387 52 45 PHE HD1 H 7.030 0.04 3 388 52 45 PHE HE1 H 7.393 0.04 3 389 52 45 PHE CA C 57.740 0.2 1 390 52 45 PHE CB C 41.220 0.2 1 391 52 45 PHE CD1 C 132.260 0.2 3 392 52 45 PHE CE1 C 131.947 0.2 3 393 52 45 PHE N N 126.760 0.05 1 394 53 46 LYS H H 8.550 0.04 1 395 53 46 LYS HA H 4.577 0.04 1 396 53 46 LYS HB2 H 1.482 0.04 2 397 53 46 LYS CA C 54.220 0.2 1 398 53 46 LYS CB C 34.820 0.2 1 399 53 46 LYS N N 117.510 0.05 1 400 54 47 CYS H H 9.180 0.04 1 401 54 47 CYS CA C 57.480 0.2 1 402 54 47 CYS CB C 33.420 0.2 1 403 54 47 CYS N N 132.190 0.05 1 404 55 48 PRO HA H 4.429 0.04 1 405 55 48 PRO HB2 H 1.975 0.04 2 406 55 48 PRO HB3 H 2.368 0.04 2 407 55 48 PRO CA C 63.782 0.2 1 408 55 48 PRO CB C 32.366 0.2 1 409 56 49 VAL H H 9.540 0.04 1 410 56 49 VAL HA H 3.891 0.04 1 411 56 49 VAL HB H 1.915 0.04 1 412 56 49 VAL HG2 H 0.814 0.04 2 413 56 49 VAL CA C 65.240 0.2 1 414 56 49 VAL CB C 32.680 0.2 1 415 56 49 VAL CG2 C 21.200 0.2 1 416 56 49 VAL N N 123.190 0.05 1 417 57 50 CYS H H 9.730 0.04 1 418 57 50 CYS HA H 4.781 0.04 1 419 57 50 CYS HB2 H 2.735 0.04 2 420 57 50 CYS HB3 H 3.250 0.04 2 421 57 50 CYS CA C 59.040 0.2 1 422 57 50 CYS CB C 32.290 0.2 1 423 57 50 CYS N N 122.450 0.05 1 424 58 51 GLY H H 7.750 0.04 1 425 58 51 GLY HA2 H 3.813 0.04 2 426 58 51 GLY HA3 H 4.080 0.04 2 427 58 51 GLY CA C 46.160 0.2 1 428 58 51 GLY N N 111.830 0.05 1 429 59 52 GLU H H 8.480 0.04 1 430 59 52 GLU HA H 4.403 0.04 1 431 59 52 GLU HB2 H 2.105 0.04 2 432 59 52 GLU CA C 56.100 0.2 1 433 59 52 GLU CB C 30.760 0.2 1 434 59 52 GLU N N 121.270 0.05 1 435 60 53 GLU H H 8.280 0.04 1 436 60 53 GLU HA H 5.254 0.04 1 437 60 53 GLU HB2 H 1.541 0.04 2 438 60 53 GLU HB3 H 1.650 0.04 2 439 60 53 GLU HG2 H 1.825 0.04 2 440 60 53 GLU HG3 H 2.154 0.04 2 441 60 53 GLU CA C 54.400 0.2 1 442 60 53 GLU CB C 31.690 0.2 1 443 60 53 GLU CG C 36.994 0.2 1 444 60 53 GLU N N 118.400 0.05 1 445 61 54 PHE H H 8.420 0.04 1 446 61 54 PHE HA H 4.849 0.04 1 447 61 54 PHE HB2 H 2.976 0.04 2 448 61 54 PHE HD1 H 6.855 0.04 3 449 61 54 PHE HE1 H 6.739 0.04 3 450 61 54 PHE HZ H 6.542 0.04 1 451 61 54 PHE CA C 55.370 0.2 1 452 61 54 PHE CB C 40.960 0.2 1 453 61 54 PHE CD1 C 133.420 0.2 3 454 61 54 PHE CE1 C 129.670 0.2 3 455 61 54 PHE CZ C 127.790 0.2 1 456 61 54 PHE N N 115.570 0.05 1 457 62 55 TYR H H 8.980 0.04 1 458 62 55 TYR HA H 5.208 0.04 1 459 62 55 TYR HB2 H 3.005 0.04 2 460 62 55 TYR HB3 H 3.278 0.04 2 461 62 55 TYR HD1 H 7.152 0.04 3 462 62 55 TYR HE1 H 6.770 0.04 3 463 62 55 TYR CA C 58.160 0.2 1 464 62 55 TYR CB C 40.320 0.2 1 465 62 55 TYR CD1 C 132.950 0.2 3 466 62 55 TYR CE1 C 118.420 0.2 3 467 62 55 TYR N N 118.690 0.05 1 468 63 56 GLY H H 9.740 0.04 1 469 63 56 GLY HA2 H 4.076 0.04 2 470 63 56 GLY HA3 H 5.361 0.04 2 471 63 56 GLY CA C 48.310 0.2 1 472 63 56 GLY N N 111.970 0.05 1 473 64 57 LYS H H 7.950 0.04 1 474 64 57 LYS HA H 4.400 0.04 1 475 64 57 LYS HB2 H 2.128 0.04 2 476 64 57 LYS HB3 H 1.941 0.04 2 477 64 57 LYS CA C 57.750 0.2 1 478 64 57 LYS CB C 31.740 0.2 1 479 64 57 LYS N N 118.770 0.05 1 480 65 58 THR H H 8.040 0.04 1 481 65 58 THR HA H 4.288 0.04 1 482 65 58 THR HB H 4.288 0.04 1 483 65 58 THR HG2 H 1.422 0.04 1 484 65 58 THR CA C 63.200 0.2 1 485 65 58 THR CB C 69.600 0.2 1 486 65 58 THR CG2 C 22.450 0.2 1 487 65 58 THR N N 109.800 0.05 1 488 66 59 LEU H H 7.780 0.04 1 489 66 59 LEU CA C 52.550 0.2 1 490 66 59 LEU CB C 40.550 0.2 1 491 66 59 LEU N N 123.570 0.05 1 492 68 61 ARG HA H 4.009 0.04 1 493 68 61 ARG HB2 H 1.759 0.04 2 494 68 61 ARG HB3 H 2.058 0.04 2 495 68 61 ARG CA C 59.473 0.2 1 496 68 61 ARG CB C 30.010 0.2 1 497 68 61 ARG CG C 27.828 0.2 1 498 69 62 ARG H H 8.910 0.04 1 499 69 62 ARG HA H 4.210 0.04 1 500 69 62 ARG HB2 H 1.713 0.04 2 501 69 62 ARG HB3 H 1.859 0.04 2 502 69 62 ARG CA C 58.310 0.2 1 503 69 62 ARG CB C 29.500 0.2 1 504 69 62 ARG N N 115.110 0.05 1 505 70 63 GLU H H 7.220 0.04 1 506 70 63 GLU HA H 4.056 0.04 1 507 70 63 GLU HB2 H 2.301 0.04 2 508 70 63 GLU CA C 58.550 0.2 1 509 70 63 GLU CB C 29.690 0.2 1 510 70 63 GLU N N 116.920 0.05 1 511 71 64 ALA H H 7.530 0.04 1 512 71 64 ALA HA H 3.367 0.04 1 513 71 64 ALA HB H 1.448 0.04 1 514 71 64 ALA CA C 54.850 0.2 1 515 71 64 ALA CB C 17.760 0.2 1 516 71 64 ALA N N 122.950 0.05 1 517 72 65 GLU H H 8.540 0.04 1 518 72 65 GLU HA H 3.797 0.04 1 519 72 65 GLU HB2 H 2.084 0.04 2 520 72 65 GLU CA C 60.000 0.2 1 521 72 65 GLU CB C 29.700 0.2 1 522 72 65 GLU N N 117.190 0.05 1 523 73 66 LYS H H 7.360 0.04 1 524 73 66 LYS HA H 4.036 0.04 1 525 73 66 LYS HB2 H 1.827 0.04 2 526 73 66 LYS CA C 58.290 0.2 1 527 73 66 LYS CB C 31.260 0.2 1 528 73 66 LYS N N 119.310 0.05 1 529 74 67 VAL H H 7.550 0.04 1 530 74 67 VAL HA H 3.241 0.04 1 531 74 67 VAL HB H 1.568 0.04 1 532 74 67 VAL HG1 H 0.672 0.04 2 533 74 67 VAL HG2 H 0.068 0.04 2 534 74 67 VAL CA C 66.470 0.2 1 535 74 67 VAL CB C 30.690 0.2 1 536 74 67 VAL CG1 C 20.575 0.2 1 537 74 67 VAL CG2 C 21.825 0.2 1 538 74 67 VAL N N 119.760 0.05 1 539 75 68 PHE H H 7.960 0.04 1 540 75 68 PHE HA H 3.151 0.04 1 541 75 68 PHE HB2 H 2.988 0.04 2 542 75 68 PHE CA C 62.120 0.2 1 543 75 68 PHE CB C 37.540 0.2 1 544 75 68 PHE N N 119.780 0.05 1 545 76 69 GLU H H 7.570 0.04 1 546 76 69 GLU HA H 3.602 0.04 1 547 76 69 GLU HB2 H 2.138 0.04 2 548 76 69 GLU HB3 H 2.068 0.04 2 549 76 69 GLU HG2 H 2.256 0.04 2 550 76 69 GLU HG3 H 2.612 0.04 2 551 76 69 GLU CA C 59.060 0.2 1 552 76 69 GLU CB C 28.950 0.2 1 553 76 69 GLU CG C 36.270 0.2 1 554 76 69 GLU N N 118.210 0.05 1 555 77 70 LEU H H 7.840 0.04 1 556 77 70 LEU HA H 3.972 0.04 1 557 77 70 LEU HB2 H 1.353 0.04 2 558 77 70 LEU HB3 H 1.735 0.04 2 559 77 70 LEU HD1 H 0.761 0.04 2 560 77 70 LEU HD2 H 0.507 0.04 2 561 77 70 LEU HG H 1.670 0.04 1 562 77 70 LEU CA C 57.490 0.2 1 563 77 70 LEU CB C 42.080 0.2 1 564 77 70 LEU CD1 C 22.450 0.2 1 565 77 70 LEU CD2 C 25.576 0.2 1 566 77 70 LEU N N 119.620 0.05 1 567 78 71 LEU H H 7.990 0.04 1 568 78 71 LEU HA H 3.783 0.04 1 569 78 71 LEU HB2 H 0.991 0.04 2 570 78 71 LEU HB3 H 1.348 0.04 2 571 78 71 LEU HD1 H 0.447 0.04 2 572 78 71 LEU HD2 H 0.600 0.04 2 573 78 71 LEU HG H 1.583 0.04 1 574 78 71 LEU CA C 56.580 0.2 1 575 78 71 LEU CB C 41.800 0.2 1 576 78 71 LEU CD1 C 26.201 0.2 1 577 78 71 LEU CD2 C 23.076 0.2 1 578 78 71 LEU N N 117.520 0.05 1 579 79 72 ASN H H 7.170 0.04 1 580 79 72 ASN HA H 4.258 0.04 1 581 79 72 ASN HB2 H 1.847 0.04 2 582 79 72 ASN HB3 H 2.349 0.04 2 583 79 72 ASN CA C 54.450 0.2 1 584 79 72 ASN CB C 40.020 0.2 1 585 79 72 ASN N N 115.270 0.05 1 586 80 73 ASP H H 7.590 0.04 1 587 80 73 ASP HA H 4.515 0.04 1 588 80 73 ASP HB2 H 2.478 0.04 2 589 80 73 ASP HB3 H 2.522 0.04 2 590 80 73 ASP CA C 54.590 0.2 1 591 80 73 ASP CB C 41.860 0.2 1 592 80 73 ASP N N 119.820 0.05 1 593 81 74 PHE H H 7.870 0.04 1 594 81 74 PHE HA H 4.554 0.04 1 595 81 74 PHE HB2 H 3.082 0.04 2 596 81 74 PHE HD1 H 7.195 0.04 3 597 81 74 PHE CA C 57.530 0.2 1 598 81 74 PHE CB C 38.270 0.2 1 599 81 74 PHE CD1 C 131.541 0.2 3 600 81 74 PHE N N 119.280 0.05 1 601 82 75 LYS H H 8.290 0.04 1 602 82 75 LYS HA H 4.149 0.04 1 603 82 75 LYS HB2 H 1.731 0.04 2 604 82 75 LYS CA C 57.080 0.2 1 605 82 75 LYS CB C 31.980 0.2 1 606 82 75 LYS N N 122.250 0.05 1 607 83 76 GLY H H 8.080 0.04 1 608 83 76 GLY HA2 H 3.940 0.04 2 609 83 76 GLY HA3 H 3.760 0.04 2 610 83 76 GLY CA C 44.910 0.2 1 611 83 76 GLY N N 108.480 0.05 1 612 84 77 GLY H H 8.170 0.04 1 613 84 77 GLY HA2 H 3.889 0.04 2 614 84 77 GLY HA3 H 3.889 0.04 2 615 84 77 GLY CA C 45.750 0.2 1 616 84 77 GLY N N 107.710 0.05 1 617 85 78 ILE H H 7.800 0.04 1 618 85 78 ILE HA H 3.939 0.04 1 619 85 78 ILE HB H 1.072 0.04 1 620 85 78 ILE HD1 H 0.660 0.04 1 621 85 78 ILE HG12 H 1.404 0.04 1 622 85 78 ILE HG2 H -0.753 0.04 2 623 85 78 ILE CA C 61.170 0.2 1 624 85 78 ILE CB C 39.360 0.2 1 625 85 78 ILE CD1 C 13.699 0.2 1 626 85 78 ILE CG1 C 27.451 0.2 2 627 85 78 ILE CG2 C 15.574 0.2 1 628 85 78 ILE N N 118.980 0.05 1 629 86 79 ASP H H 8.580 0.04 1 630 86 79 ASP HA H 4.687 0.04 1 631 86 79 ASP HB2 H 2.498 0.04 2 632 86 79 ASP HB3 H 2.807 0.04 2 633 86 79 ASP CA C 51.470 0.2 1 634 86 79 ASP CB C 40.480 0.2 1 635 86 79 ASP N N 126.510 0.05 1 636 87 80 TRP H H 8.200 0.04 1 637 87 80 TRP HA H 4.077 0.04 1 638 87 80 TRP HB2 H 3.064 0.04 2 639 87 80 TRP HB3 H 3.476 0.04 2 640 87 80 TRP HE1 H 10.151 0.04 3 641 87 80 TRP HE3 H 7.703 0.04 3 642 87 80 TRP HH2 H 7.019 0.04 1 643 87 80 TRP HZ2 H 7.337 0.04 3 644 87 80 TRP HZ3 H 7.310 0.04 3 645 87 80 TRP CA C 59.240 0.2 1 646 87 80 TRP CB C 29.290 0.2 1 647 87 80 TRP CD1 C 127.791 0.04 1 648 87 80 TRP CE3 C 120.300 0.2 3 649 87 80 TRP CH2 C 123.570 0.2 1 650 87 80 TRP CZ2 C 114.200 0.2 3 651 87 80 TRP CZ3 C 121.700 0.2 3 652 87 80 TRP N N 125.250 0.05 1 653 87 80 TRP NE1 N 129.375 0.05 1 654 88 81 GLU H H 8.320 0.04 1 655 88 81 GLU HA H 4.154 0.04 1 656 88 81 GLU HB2 H 2.044 0.04 2 657 88 81 GLU HB3 H 2.044 0.04 2 658 88 81 GLU CA C 58.870 0.2 1 659 88 81 GLU CB C 29.610 0.2 1 660 88 81 GLU CG C 36.250 0.2 1 661 88 81 GLU N N 118.860 0.05 1 662 89 82 ASN H H 7.740 0.04 1 663 89 82 ASN HA H 4.678 0.04 1 664 89 82 ASN HB2 H 2.260 0.04 2 665 89 82 ASN HB3 H 2.632 0.04 2 666 89 82 ASN CA C 52.880 0.2 1 667 89 82 ASN CB C 38.970 0.2 1 668 89 82 ASN N N 113.970 0.05 1 669 90 83 LYS H H 7.800 0.04 1 670 90 83 LYS HA H 3.475 0.04 1 671 90 83 LYS HB2 H 2.063 0.04 2 672 90 83 LYS HB3 H 1.627 0.04 2 673 90 83 LYS CA C 56.730 0.2 1 674 90 83 LYS CB C 28.720 0.2 1 675 90 83 LYS CG C 24.745 0.2 1 676 90 83 LYS N N 117.730 0.05 1 677 91 84 ARG H H 7.520 0.04 1 678 91 84 ARG HA H 4.845 0.04 1 679 91 84 ARG CA C 52.790 0.2 1 680 91 84 ARG CB C 33.820 0.2 1 681 91 84 ARG N N 115.450 0.05 1 682 92 85 VAL H H 9.461 0.04 1 683 92 85 VAL HA H 4.329 0.04 1 684 92 85 VAL HB H 2.023 0.04 1 685 92 85 VAL HG1 H 0.863 0.04 2 686 92 85 VAL HG2 H 0.697 0.04 2 687 92 85 VAL CA C 61.000 0.2 1 688 92 85 VAL CB C 33.225 0.2 1 689 92 85 VAL CG1 C 20.395 0.2 1 690 92 85 VAL CG2 C 20.724 0.2 1 691 92 85 VAL N N 124.073 0.05 1 692 93 86 LYS H H 8.560 0.04 1 693 93 86 LYS HA H 4.567 0.04 1 694 93 86 LYS HB2 H 1.709 0.04 2 695 93 86 LYS HB3 H 1.665 0.04 2 696 93 86 LYS HG2 H 1.310 0.04 2 697 93 86 LYS CA C 54.610 0.2 1 698 93 86 LYS CB C 34.470 0.2 1 699 93 86 LYS CG C 24.309 0.2 1 700 93 86 LYS N N 126.830 0.05 1 701 94 87 LEU H H 8.940 0.04 1 702 94 87 LEU HA H 4.429 0.04 1 703 94 87 LEU HB2 H 1.340 0.04 2 704 94 87 LEU HB3 H 1.659 0.04 2 705 94 87 LEU HD1 H 0.790 0.04 2 706 94 87 LEU HD2 H 0.660 0.04 2 707 94 87 LEU HG H 1.480 0.04 1 708 94 87 LEU CA C 53.530 0.2 1 709 94 87 LEU CB C 42.390 0.2 1 710 94 87 LEU CD1 C 25.600 0.2 1 711 94 87 LEU CD2 C 24.326 0.2 1 712 94 87 LEU N N 123.260 0.05 1 713 95 88 LYS H H 7.710 0.04 1 714 95 88 LYS HA H 3.897 0.04 1 715 95 88 LYS HB2 H 1.548 0.04 2 716 95 88 LYS HB3 H 1.656 0.04 2 717 95 88 LYS CA C 57.530 0.2 1 718 95 88 LYS CB C 33.570 0.2 1 719 95 88 LYS N N 125.110 0.05 1 stop_ save_