data_17111 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mupirocin didomain ACP ; _BMRB_accession_number 17111 _BMRB_flat_file_name bmr17111.str _Entry_type original _Submission_date 2010-08-10 _Accession_date 2010-08-10 _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 Dong Xu . . 2 Williams Christopher . . 3 Crump Matthew P. . 4 Wattana-amorn Pakorn . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1001 "13C chemical shifts" 660 "15N chemical shifts" 180 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-30 original author . stop_ _Original_release_date 2012-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural studies on Mupirocin didomain Acyl Carrier Protein' _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 Dong Xu . . 2 Williams Christopher . . 3 Wattana-amorn Pakorn . . 4 Crump Matthew P. . 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 Mupirocin_didomain_ACP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Mupirocin_didomain_ACP $Mupirocin_didomain_ACP 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_Mupirocin_didomain_ACP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mupirocin_didomain_ACP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 212 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MVADDECAQFLRQSLAAMLY CEPGQIRDGSRFLELGLDSV IAAQWIREINKHYQLKIPAD GIYTYPVFKAFTQWVGTQLQ PTQATAAPVQREPVATAPQP GAQASAQRESIQDYLKQSLG ELLFLDPGQLRSGAQFLDLG MDSVTGTQWMRGVSRHFSIQ LAADAIYTWPTLKSLADEVD RRVQLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 0 MET 22 1 VAL 23 2 ALA 24 3 ASP 25 4 ASP 26 5 GLU 27 6 CYS 28 7 ALA 29 8 GLN 30 9 PHE 31 10 LEU 32 11 ARG 33 12 GLN 34 13 SER 35 14 LEU 36 15 ALA 37 16 ALA 38 17 MET 39 18 LEU 40 19 TYR 41 20 CYS 42 21 GLU 43 22 PRO 44 23 GLY 45 24 GLN 46 25 ILE 47 26 ARG 48 27 ASP 49 28 GLY 50 29 SER 51 30 ARG 52 31 PHE 53 32 LEU 54 33 GLU 55 34 LEU 56 35 GLY 57 36 LEU 58 37 ASP 59 38 SER 60 39 VAL 61 40 ILE 62 41 ALA 63 42 ALA 64 43 GLN 65 44 TRP 66 45 ILE 67 46 ARG 68 47 GLU 69 48 ILE 70 49 ASN 71 50 LYS 72 51 HIS 73 52 TYR 74 53 GLN 75 54 LEU 76 55 LYS 77 56 ILE 78 57 PRO 79 58 ALA 80 59 ASP 81 60 GLY 82 61 ILE 83 62 TYR 84 63 THR 85 64 TYR 86 65 PRO 87 66 VAL 88 67 PHE 89 68 LYS 90 69 ALA 91 70 PHE 92 71 THR 93 72 GLN 94 73 TRP 95 74 VAL 96 75 GLY 97 76 THR 98 77 GLN 99 78 LEU 100 79 GLN 101 80 PRO 102 81 THR 103 82 GLN 104 83 ALA 105 84 THR 106 85 ALA 107 86 ALA 108 87 PRO 109 88 VAL 110 89 GLN 111 90 ARG 112 91 GLU 113 92 PRO 114 93 VAL 115 94 ALA 116 95 THR 117 96 ALA 118 97 PRO 119 98 GLN 120 99 PRO 121 100 GLY 122 101 ALA 123 102 GLN 124 103 ALA 125 104 SER 126 105 ALA 127 106 GLN 128 107 ARG 129 108 GLU 130 109 SER 131 110 ILE 132 111 GLN 133 112 ASP 134 113 TYR 135 114 LEU 136 115 LYS 137 116 GLN 138 117 SER 139 118 LEU 140 119 GLY 141 120 GLU 142 121 LEU 143 122 LEU 144 123 PHE 145 124 LEU 146 125 ASP 147 126 PRO 148 127 GLY 149 128 GLN 150 129 LEU 151 130 ARG 152 131 SER 153 132 GLY 154 133 ALA 155 134 GLN 156 135 PHE 157 136 LEU 158 137 ASP 159 138 LEU 160 139 GLY 161 140 MET 162 141 ASP 163 142 SER 164 143 VAL 165 144 THR 166 145 GLY 167 146 THR 168 147 GLN 169 148 TRP 170 149 MET 171 150 ARG 172 151 GLY 173 152 VAL 174 153 SER 175 154 ARG 176 155 HIS 177 156 PHE 178 157 SER 179 158 ILE 180 159 GLN 181 160 LEU 182 161 ALA 183 162 ALA 184 163 ASP 185 164 ALA 186 165 ILE 187 166 TYR 188 167 THR 189 168 TRP 190 169 PRO 191 170 THR 192 171 LEU 193 172 LYS 194 173 SER 195 174 LEU 196 175 ALA 197 176 ASP 198 177 GLU 199 178 VAL 200 179 ASP 201 180 ARG 202 181 ARG 203 182 VAL 204 183 GLN 205 184 LEU 206 185 GLU 207 186 HIS 208 187 HIS 209 188 HIS 210 189 HIS 211 190 HIS 212 191 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2L22 "Mupirocin Didomain Acp" 100.00 212 100.00 100.00 1.15e-153 GB AAM12909 "MmpA [Pseudomonas fluorescens]" 87.74 2845 98.92 99.46 4.04e-117 GB KFF43108 "hypothetical protein JH25_04775 [Pseudomonas sp. BRG-100]" 87.74 2845 98.39 99.46 1.04e-116 REF WP_032877030 "hypothetical protein [Pseudomonas sp. BRG-100]" 87.74 2845 98.39 99.46 1.04e-116 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 $Mupirocin_didomain_ACP g-proteobacteria 294 bacteria . Pseudomonas fluorescens 'NCIMB 10586' 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 $Mupirocin_didomain_ACP 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; sodium phosphate 20 mM DTT 5 mM pH 7.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 95 % 'natural abundance' H2O 5 % 'natural abundance' $Mupirocin_didomain_ACP 800 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 pH 7.0 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 37.599 na indirect . . . 0.251449530 water H 1 protons ppm 4.821 na direct . . . 1 water N 15 protons ppm 120.19 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HNCACB' '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 Mupirocin_didomain_ACP _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 1 22 VAL H H 8.212 0.05 1 2 1 22 VAL HA H 4.091 0.05 1 3 1 22 VAL HB H 1.989 0.05 1 4 1 22 VAL HG1 H 0.885 0.05 1 5 1 22 VAL HG2 H 0.885 0.05 1 6 1 22 VAL CA C 62.172 0.4 1 7 1 22 VAL CB C 32.925 0.4 1 8 1 22 VAL N N 121.760 0.4 1 9 2 23 ALA H H 8.498 0.05 1 10 2 23 ALA HA H 4.344 0.05 1 11 2 23 ALA HB H 1.418 0.05 1 12 2 23 ALA C C 175.820 0.4 1 13 2 23 ALA CA C 52.528 0.4 1 14 2 23 ALA CB C 19.319 0.4 1 15 2 23 ALA N N 127.895 0.4 1 16 3 24 ASP H H 8.400 0.05 1 17 3 24 ASP HA H 4.442 0.05 1 18 3 24 ASP HB2 H 2.665 0.05 1 19 3 24 ASP HB3 H 2.631 0.05 1 20 3 24 ASP C C 177.803 0.4 1 21 3 24 ASP CA C 55.583 0.4 1 22 3 24 ASP CB C 41.125 0.4 1 23 3 24 ASP N N 120.371 0.4 1 24 4 25 ASP H H 8.301 0.05 1 25 4 25 ASP HA H 4.617 0.05 1 26 4 25 ASP HB2 H 2.738 0.05 1 27 4 25 ASP HB3 H 2.658 0.05 1 28 4 25 ASP CA C 54.580 0.4 1 29 4 25 ASP CB C 40.689 0.4 1 30 4 25 ASP N N 120.173 0.4 1 31 5 26 GLU H H 8.279 0.05 1 32 5 26 GLU HA H 4.079 0.05 1 33 5 26 GLU HB2 H 2.169 0.05 1 34 5 26 GLU HB3 H 2.168 0.05 1 35 5 26 GLU HG2 H 2.369 0.05 1 36 5 26 GLU HG3 H 2.458 0.05 1 37 5 26 GLU C C 177.194 0.4 1 38 5 26 GLU CA C 59.373 0.4 1 39 5 26 GLU CB C 29.734 0.4 1 40 5 26 GLU CG C 36.551 0.4 1 41 5 26 GLU N N 122.183 0.4 1 42 6 27 CYS H H 8.270 0.05 1 43 6 27 CYS HA H 4.810 0.05 1 44 6 27 CYS HB2 H 2.877 0.05 1 45 6 27 CYS HB3 H 2.853 0.05 1 46 6 27 CYS CA C 61.023 0.4 1 47 6 27 CYS CB C 26.758 0.4 1 48 6 27 CYS N N 120.186 0.4 1 49 7 28 ALA H H 8.234 0.05 1 50 7 28 ALA HA H 4.082 0.05 1 51 7 28 ALA HB H 1.622 0.05 1 52 7 28 ALA CA C 56.114 0.4 1 53 7 28 ALA CB C 18.210 0.4 1 54 7 28 ALA N N 121.395 0.4 1 55 8 29 GLN H H 8.121 0.05 1 56 8 29 GLN HA H 4.293 0.05 1 57 8 29 GLN HB2 H 2.235 0.05 1 58 8 29 GLN HB3 H 2.243 0.05 1 59 8 29 GLN HG2 H 2.513 0.05 1 60 8 29 GLN HG3 H 2.514 0.05 1 61 8 29 GLN C C 179.479 0.4 1 62 8 29 GLN CA C 59.253 0.4 1 63 8 29 GLN CB C 27.991 0.4 1 64 8 29 GLN CG C 33.375 0.4 1 65 8 29 GLN N N 115.080 0.4 1 66 9 30 PHE H H 8.508 0.05 1 67 9 30 PHE HA H 4.271 0.05 1 68 9 30 PHE HB2 H 3.362 0.05 1 69 9 30 PHE HB3 H 3.382 0.05 1 70 9 30 PHE HD1 H 7.004 0.05 1 71 9 30 PHE HD2 H 7.004 0.05 1 72 9 30 PHE C C 176.695 0.4 1 73 9 30 PHE CA C 61.851 0.4 1 74 9 30 PHE CB C 39.279 0.4 1 75 9 30 PHE N N 121.168 0.4 1 76 10 31 LEU H H 9.200 0.05 1 77 10 31 LEU HA H 4.032 0.05 1 78 10 31 LEU HB2 H 2.446 0.05 1 79 10 31 LEU HB3 H 2.006 0.05 1 80 10 31 LEU HD1 H 1.077 0.05 1 81 10 31 LEU HD2 H 1.117 0.05 1 82 10 31 LEU HG H 2.419 0.05 1 83 10 31 LEU C C 179.664 0.4 1 84 10 31 LEU CA C 59.396 0.4 1 85 10 31 LEU CB C 41.221 0.4 1 86 10 31 LEU CD1 C 25.417 0.4 1 87 10 31 LEU CD2 C 26.890 0.4 1 88 10 31 LEU CG C 28.796 0.4 1 89 10 31 LEU N N 122.648 0.4 1 90 11 32 ARG H H 8.863 0.05 1 91 11 32 ARG HA H 3.817 0.05 1 92 11 32 ARG HB2 H 1.903 0.05 1 93 11 32 ARG HB3 H 2.069 0.05 1 94 11 32 ARG HG2 H 2.449 0.05 1 95 11 32 ARG HG3 H 2.449 0.05 1 96 11 32 ARG C C 177.905 0.4 1 97 11 32 ARG CA C 60.409 0.4 1 98 11 32 ARG CB C 30.906 0.4 1 99 11 32 ARG CG C 29.389 0.4 1 100 11 32 ARG N N 118.447 0.4 1 101 12 33 GLN H H 8.468 0.05 1 102 12 33 GLN HA H 3.812 0.05 1 103 12 33 GLN HB2 H 2.166 0.05 1 104 12 33 GLN HB3 H 2.034 0.05 1 105 12 33 GLN HE21 H 6.892 0.05 1 106 12 33 GLN HE22 H 7.332 0.05 1 107 12 33 GLN HG2 H 2.349 0.05 1 108 12 33 GLN HG3 H 2.532 0.05 1 109 12 33 GLN C C 177.583 0.4 1 110 12 33 GLN CA C 59.322 0.4 1 111 12 33 GLN CB C 28.257 0.4 1 112 12 33 GLN CG C 33.661 0.4 1 113 12 33 GLN N N 117.116 0.4 1 114 12 33 GLN NE2 N 111.370 0.4 1 115 13 34 SER H H 8.342 0.05 1 116 13 34 SER HA H 3.995 0.05 1 117 13 34 SER HB2 H 3.363 0.05 1 118 13 34 SER HB3 H 3.730 0.05 1 119 13 34 SER C C 179.107 0.4 1 120 13 34 SER CA C 60.930 0.4 1 121 13 34 SER CB C 63.018 0.4 1 122 13 34 SER N N 115.003 0.4 1 123 14 35 LEU H H 7.922 0.05 1 124 14 35 LEU HA H 3.368 0.05 1 125 14 35 LEU HB2 H 1.478 0.05 1 126 14 35 LEU HB3 H 0.987 0.05 1 127 14 35 LEU HD1 H -0.313 0.05 1 128 14 35 LEU HD2 H 0.297 0.05 1 129 14 35 LEU HG H 0.976 0.05 1 130 14 35 LEU C C 174.097 0.4 1 131 14 35 LEU CA C 57.703 0.4 1 132 14 35 LEU CB C 40.088 0.4 1 133 14 35 LEU CD1 C 20.756 0.4 1 134 14 35 LEU CD2 C 25.539 0.4 1 135 14 35 LEU CG C 25.742 0.4 1 136 14 35 LEU N N 125.911 0.4 1 137 15 36 ALA H H 8.102 0.05 1 138 15 36 ALA HA H 3.930 0.05 1 139 15 36 ALA HB H 1.247 0.05 1 140 15 36 ALA C C 178.198 0.4 1 141 15 36 ALA CA C 54.615 0.4 1 142 15 36 ALA CB C 17.062 0.4 1 143 15 36 ALA N N 120.751 0.4 1 144 16 37 ALA H H 7.351 0.05 1 145 16 37 ALA HA H 3.993 0.05 1 146 16 37 ALA HB H 1.401 0.05 1 147 16 37 ALA C C 179.519 0.4 1 148 16 37 ALA CA C 54.173 0.4 1 149 16 37 ALA CB C 18.073 0.4 1 150 16 37 ALA N N 116.513 0.4 1 151 17 38 MET H H 7.229 0.05 1 152 17 38 MET HA H 4.076 0.05 1 153 17 38 MET HB2 H 1.981 0.05 1 154 17 38 MET HB3 H 1.820 0.05 1 155 17 38 MET HE H 2.178 0.05 1 156 17 38 MET HG2 H 2.547 0.05 1 157 17 38 MET HG3 H 2.732 0.05 1 158 17 38 MET C C 180.289 0.4 1 159 17 38 MET CA C 57.379 0.4 1 160 17 38 MET CB C 33.055 0.4 1 161 17 38 MET CE C 18.088 0.4 1 162 17 38 MET CG C 33.227 0.4 1 163 17 38 MET N N 115.590 0.4 1 164 18 39 LEU H H 7.637 0.05 1 165 18 39 LEU HA H 4.180 0.05 1 166 18 39 LEU HB2 H 1.632 0.05 1 167 18 39 LEU HB3 H 1.434 0.05 1 168 18 39 LEU HD1 H 0.611 0.05 1 169 18 39 LEU HD2 H 0.609 0.05 1 170 18 39 LEU HG H 1.259 0.05 1 171 18 39 LEU C C 176.763 0.4 1 172 18 39 LEU CA C 54.308 0.4 1 173 18 39 LEU CB C 42.427 0.4 1 174 18 39 LEU CD2 C 21.896 0.4 1 175 18 39 LEU CG C 26.282 0.4 1 176 18 39 LEU N N 115.938 0.4 1 177 19 40 TYR H H 7.521 0.05 1 178 19 40 TYR HA H 4.016 0.05 1 179 19 40 TYR HB2 H 3.200 0.05 1 180 19 40 TYR HB3 H 3.096 0.05 1 181 19 40 TYR HD1 H 7.018 0.05 1 182 19 40 TYR HD2 H 7.018 0.05 1 183 19 40 TYR CA C 58.329 0.4 1 184 19 40 TYR CB C 34.551 0.4 1 185 19 40 TYR N N 117.152 0.4 1 186 20 41 CYS H H 8.262 0.05 1 187 20 41 CYS HA H 5.183 0.05 1 188 20 41 CYS HB2 H 2.438 0.05 1 189 20 41 CYS HB3 H 3.320 0.05 1 190 20 41 CYS C C 174.811 0.4 1 191 20 41 CYS CA C 54.561 0.4 1 192 20 41 CYS CB C 31.832 0.4 1 193 20 41 CYS N N 114.636 0.4 1 194 21 42 GLU H H 8.335 0.05 1 195 21 42 GLU HA H 4.554 0.05 1 196 21 42 GLU HB2 H 2.074 0.05 1 197 21 42 GLU HB3 H 1.803 0.05 1 198 21 42 GLU HG2 H 2.358 0.05 1 199 21 42 GLU HG3 H 2.358 0.05 1 200 21 42 GLU N N 119.442 0.4 1 201 22 43 PRO HA H 3.850 0.05 1 202 22 43 PRO HB2 H 1.917 0.05 1 203 22 43 PRO HB3 H 2.125 0.05 1 204 22 43 PRO HD2 H 3.819 0.05 1 205 22 43 PRO HD3 H 3.819 0.05 1 206 22 43 PRO HG2 H 2.116 0.05 1 207 22 43 PRO HG3 H 2.116 0.05 1 208 22 43 PRO CA C 65.594 0.4 1 209 22 43 PRO CB C 31.642 0.4 1 210 22 43 PRO CG C 28.129 0.4 1 211 23 44 GLY H H 8.324 0.05 1 212 23 44 GLY HA2 H 3.647 0.05 1 213 23 44 GLY HA3 H 3.818 0.05 1 214 23 44 GLY C C 177.606 0.4 1 215 23 44 GLY CA C 45.744 0.4 1 216 23 44 GLY N N 101.967 0.4 1 217 24 45 GLN H H 7.651 0.05 1 218 24 45 GLN HA H 4.011 0.05 1 219 24 45 GLN HB2 H 2.118 0.05 1 220 24 45 GLN HB3 H 2.125 0.05 1 221 24 45 GLN HE21 H 7.555 0.05 1 222 24 45 GLN HE22 H 6.759 0.05 1 223 24 45 GLN HG2 H 2.350 0.05 1 224 24 45 GLN HG3 H 2.350 0.05 1 225 24 45 GLN C C 175.377 0.4 1 226 24 45 GLN CA C 56.357 0.4 1 227 24 45 GLN CB C 29.301 0.4 1 228 24 45 GLN CG C 35.563 0.4 1 229 24 45 GLN N N 116.865 0.4 1 230 24 45 GLN NE2 N 113.892 0.4 1 231 25 46 ILE H H 7.462 0.05 1 232 25 46 ILE HA H 3.630 0.05 1 233 25 46 ILE HB H 1.697 0.05 1 234 25 46 ILE HD1 H -0.279 0.05 1 235 25 46 ILE HG12 H 1.203 0.05 1 236 25 46 ILE HG13 H 1.203 0.05 1 237 25 46 ILE HG2 H 0.482 0.05 1 238 25 46 ILE C C 175.434 0.4 1 239 25 46 ILE CA C 60.257 0.4 1 240 25 46 ILE CB C 35.826 0.4 1 241 25 46 ILE CD1 C 15.770 0.4 1 242 25 46 ILE CG1 C 26.774 0.4 1 243 25 46 ILE CG2 C 13.875 0.4 1 244 25 46 ILE N N 119.844 0.4 1 245 26 47 ARG H H 8.308 0.05 1 246 26 47 ARG HA H 4.353 0.05 1 247 26 47 ARG HB2 H 1.973 0.05 1 248 26 47 ARG HB3 H 1.802 0.05 1 249 26 47 ARG HG2 H 1.498 0.05 1 250 26 47 ARG HG3 H 1.498 0.05 1 251 26 47 ARG C C 175.074 0.4 1 252 26 47 ARG CA C 54.608 0.4 1 253 26 47 ARG CB C 30.538 0.4 1 254 26 47 ARG N N 127.313 0.4 1 255 27 48 ASP H H 9.076 0.05 1 256 27 48 ASP HA H 4.363 0.05 1 257 27 48 ASP HB2 H 2.629 0.05 1 258 27 48 ASP HB3 H 2.629 0.05 1 259 27 48 ASP CA C 58.189 0.4 1 260 27 48 ASP CB C 40.087 0.4 1 261 27 48 ASP N N 122.578 0.4 1 262 28 49 GLY H H 8.204 0.05 1 263 28 49 GLY HA2 H 3.572 0.05 1 264 28 49 GLY HA3 H 4.217 0.05 1 265 28 49 GLY C C 177.282 0.4 1 266 28 49 GLY CA C 44.372 0.4 1 267 28 49 GLY N N 102.080 0.4 1 268 29 50 SER H H 7.842 0.05 1 269 29 50 SER HA H 4.181 0.05 1 270 29 50 SER HB2 H 3.605 0.05 1 271 29 50 SER HB3 H 3.697 0.05 1 272 29 50 SER C C 175.430 0.4 1 273 29 50 SER CA C 61.059 0.4 1 274 29 50 SER CB C 63.306 0.4 1 275 29 50 SER N N 118.682 0.4 1 276 30 51 ARG H H 8.749 0.05 1 277 30 51 ARG HA H 5.003 0.05 1 278 30 51 ARG HB2 H 1.791 0.05 1 279 30 51 ARG HB3 H 1.791 0.05 1 280 30 51 ARG HD2 H 3.227 0.05 1 281 30 51 ARG HD3 H 3.259 0.05 1 282 30 51 ARG HG2 H 1.617 0.05 1 283 30 51 ARG HG3 H 1.617 0.05 1 284 30 51 ARG C C 172.744 0.4 1 285 30 51 ARG CA C 54.206 0.4 1 286 30 51 ARG CB C 30.944 0.4 1 287 30 51 ARG CD C 43.083 0.4 1 288 30 51 ARG CG C 29.001 0.4 1 289 30 51 ARG N N 122.571 0.4 1 290 31 52 PHE H H 7.548 0.05 1 291 31 52 PHE HA H 4.004 0.05 1 292 31 52 PHE HB2 H 3.067 0.05 1 293 31 52 PHE HB3 H 2.811 0.05 1 294 31 52 PHE HD1 H 7.109 0.05 1 295 31 52 PHE HD2 H 7.109 0.05 1 296 31 52 PHE HE1 H 6.926 0.05 1 297 31 52 PHE HE2 H 6.926 0.05 1 298 31 52 PHE C C 177.788 0.4 1 299 31 52 PHE CA C 63.109 0.4 1 300 31 52 PHE CB C 38.532 0.4 1 301 31 52 PHE N N 122.455 0.4 1 302 32 53 LEU H H 9.045 0.05 1 303 32 53 LEU HA H 4.262 0.05 1 304 32 53 LEU HB2 H 1.742 0.05 1 305 32 53 LEU HB3 H 1.633 0.05 1 306 32 53 LEU HD1 H 1.022 0.05 1 307 32 53 LEU HD2 H 0.931 0.05 1 308 32 53 LEU HG H 1.772 0.05 1 309 32 53 LEU C C 177.811 0.4 1 310 32 53 LEU CA C 58.075 0.4 1 311 32 53 LEU CB C 41.826 0.4 1 312 32 53 LEU CD1 C 24.535 0.4 1 313 32 53 LEU CD2 C 23.825 0.4 1 314 32 53 LEU CG C 26.924 0.4 1 315 32 53 LEU N N 117.191 0.4 1 316 33 54 GLU H H 7.100 0.05 1 317 33 54 GLU HA H 4.196 0.05 1 318 33 54 GLU HB2 H 2.170 0.05 1 319 33 54 GLU HB3 H 2.290 0.05 1 320 33 54 GLU HG2 H 2.530 0.05 1 321 33 54 GLU HG3 H 2.243 0.05 1 322 33 54 GLU C C 180.496 0.4 1 323 33 54 GLU CA C 58.076 0.4 1 324 33 54 GLU CB C 29.360 0.4 1 325 33 54 GLU CG C 36.623 0.4 1 326 33 54 GLU N N 118.579 0.4 1 327 34 55 LEU H H 7.539 0.05 1 328 34 55 LEU HA H 4.184 0.05 1 329 34 55 LEU HB2 H 1.852 0.05 1 330 34 55 LEU HB3 H 1.857 0.05 1 331 34 55 LEU HD1 H 0.809 0.05 1 332 34 55 LEU HD2 H 0.547 0.05 1 333 34 55 LEU HG H 1.442 0.05 1 334 34 55 LEU CA C 55.403 0.4 1 335 34 55 LEU CB C 42.980 0.4 1 336 34 55 LEU N N 118.249 0.4 1 337 35 56 GLY H H 7.458 0.05 1 338 35 56 GLY HA2 H 4.181 0.05 1 339 35 56 GLY HA3 H 3.713 0.05 1 340 35 56 GLY C C 176.513 0.4 1 341 35 56 GLY CA C 44.963 0.4 1 342 35 56 GLY N N 103.090 0.4 1 343 36 57 LEU H H 7.337 0.05 1 344 36 57 LEU HA H 4.047 0.05 1 345 36 57 LEU HB2 H 1.721 0.05 1 346 36 57 LEU HB3 H 1.179 0.05 1 347 36 57 LEU HD1 H 0.755 0.05 1 348 36 57 LEU HD2 H 0.620 0.05 1 349 36 57 LEU HG H 1.522 0.05 1 350 36 57 LEU C C 174.654 0.4 1 351 36 57 LEU CA C 56.325 0.4 1 352 36 57 LEU CB C 42.280 0.4 1 353 36 57 LEU CD1 C 25.165 0.4 1 354 36 57 LEU CD2 C 26.811 0.4 1 355 36 57 LEU CG C 26.630 0.4 1 356 36 57 LEU N N 120.463 0.4 1 357 37 58 ASP H H 7.159 0.05 1 358 37 58 ASP HA H 4.729 0.05 1 359 37 58 ASP HB2 H 2.708 0.05 1 360 37 58 ASP HB3 H 3.174 0.05 1 361 37 58 ASP C C 174.316 0.4 1 362 37 58 ASP CA C 51.990 0.4 1 363 37 58 ASP CB C 42.395 0.4 1 364 37 58 ASP N N 123.819 0.4 1 365 38 59 SER H H 8.582 0.05 1 366 38 59 SER HA H 4.174 0.05 1 367 38 59 SER HB2 H 3.996 0.05 1 368 38 59 SER HB3 H 3.996 0.05 1 369 38 59 SER C C 176.950 0.4 1 370 38 59 SER CA C 61.839 0.4 1 371 38 59 SER CB C 62.535 0.4 1 372 38 59 SER N N 112.882 0.4 1 373 39 60 VAL H H 7.831 0.05 1 374 39 60 VAL HA H 3.817 0.05 1 375 39 60 VAL HB H 2.346 0.05 1 376 39 60 VAL HG1 H 0.975 0.05 1 377 39 60 VAL HG2 H 1.015 0.05 1 378 39 60 VAL C C 176.778 0.4 1 379 39 60 VAL CA C 66.153 0.4 1 380 39 60 VAL CB C 31.807 0.4 1 381 39 60 VAL CG1 C 20.678 0.4 1 382 39 60 VAL CG2 C 21.901 0.4 1 383 39 60 VAL N N 125.126 0.4 1 384 40 61 ILE H H 8.761 0.05 1 385 40 61 ILE HA H 3.893 0.05 1 386 40 61 ILE HB H 1.710 0.05 1 387 40 61 ILE HD1 H 0.888 0.05 1 388 40 61 ILE HG12 H 1.806 0.05 1 389 40 61 ILE HG13 H 1.334 0.05 1 390 40 61 ILE HG2 H 0.816 0.05 1 391 40 61 ILE C C 179.051 0.4 1 392 40 61 ILE CA C 64.177 0.4 1 393 40 61 ILE CB C 37.956 0.4 1 394 40 61 ILE CD1 C 11.326 0.4 1 395 40 61 ILE CG1 C 28.256 0.4 1 396 40 61 ILE CG2 C 18.016 0.4 1 397 40 61 ILE N N 122.260 0.4 1 398 41 62 ALA H H 8.740 0.05 1 399 41 62 ALA HA H 4.007 0.05 1 400 41 62 ALA HB H 1.435 0.05 1 401 41 62 ALA C C 178.639 0.4 1 402 41 62 ALA CA C 56.014 0.4 1 403 41 62 ALA CB C 18.534 0.4 1 404 41 62 ALA N N 120.499 0.4 1 405 42 63 ALA H H 7.512 0.05 1 406 42 63 ALA HA H 4.010 0.05 1 407 42 63 ALA HB H 1.622 0.05 1 408 42 63 ALA CA C 55.297 0.4 1 409 42 63 ALA CB C 18.076 0.4 1 410 42 63 ALA N N 117.095 0.4 1 411 43 64 GLN H H 7.745 0.05 1 412 43 64 GLN HA H 4.089 0.05 1 413 43 64 GLN HB2 H 2.189 0.05 1 414 43 64 GLN HB3 H 2.334 0.05 1 415 43 64 GLN HG2 H 2.611 0.05 1 416 43 64 GLN HG3 H 2.500 0.05 1 417 43 64 GLN C C 180.696 0.4 1 418 43 64 GLN CA C 58.896 0.4 1 419 43 64 GLN CB C 29.080 0.4 1 420 43 64 GLN CG C 33.860 0.4 1 421 43 64 GLN N N 118.652 0.4 1 422 44 65 TRP H H 9.043 0.05 1 423 44 65 TRP HA H 4.416 0.05 1 424 44 65 TRP HB2 H 3.182 0.05 1 425 44 65 TRP HB3 H 3.450 0.05 1 426 44 65 TRP HD1 H 6.915 0.05 1 427 44 65 TRP HE1 H 10.079 0.05 1 428 44 65 TRP HE3 H 7.077 0.05 1 429 44 65 TRP HH2 H 6.926 0.05 1 430 44 65 TRP HZ2 H 7.930 0.05 1 431 44 65 TRP C C 178.341 0.4 1 432 44 65 TRP CA C 60.584 0.4 1 433 44 65 TRP CB C 28.198 0.4 1 434 44 65 TRP N N 123.360 0.4 1 435 44 65 TRP NE1 N 129.780 0.4 1 436 45 66 ILE H H 8.759 0.05 1 437 45 66 ILE HA H 3.274 0.05 1 438 45 66 ILE HB H 1.974 0.05 1 439 45 66 ILE HD1 H 0.892 0.05 1 440 45 66 ILE HG12 H 1.693 0.05 1 441 45 66 ILE HG13 H 1.092 0.05 1 442 45 66 ILE HG2 H 0.749 0.05 1 443 45 66 ILE C C 177.758 0.4 1 444 45 66 ILE CA C 64.543 0.4 1 445 45 66 ILE CB C 37.251 0.4 1 446 45 66 ILE CD1 C 12.784 0.4 1 447 45 66 ILE CG1 C 31.196 0.4 1 448 45 66 ILE CG2 C 18.107 0.4 1 449 45 66 ILE N N 118.568 0.4 1 450 46 67 ARG H H 7.887 0.05 1 451 46 67 ARG HA H 4.092 0.05 1 452 46 67 ARG HB2 H 1.910 0.05 1 453 46 67 ARG HB3 H 2.075 0.05 1 454 46 67 ARG HD2 H 3.259 0.05 1 455 46 67 ARG HD3 H 3.259 0.05 1 456 46 67 ARG HG2 H 1.623 0.05 1 457 46 67 ARG HG3 H 1.919 0.05 1 458 46 67 ARG C C 177.589 0.4 1 459 46 67 ARG CA C 60.350 0.4 1 460 46 67 ARG CB C 30.005 0.4 1 461 46 67 ARG CD C 43.730 0.4 1 462 46 67 ARG CG C 27.984 0.4 1 463 46 67 ARG N N 119.388 0.4 1 464 47 68 GLU H H 7.750 0.05 1 465 47 68 GLU HA H 4.177 0.05 1 466 47 68 GLU HB2 H 2.355 0.05 1 467 47 68 GLU HB3 H 2.355 0.05 1 468 47 68 GLU HG2 H 2.500 0.05 1 469 47 68 GLU HG3 H 2.500 0.05 1 470 47 68 GLU C C 179.507 0.4 1 471 47 68 GLU CA C 59.334 0.4 1 472 47 68 GLU CB C 28.937 0.4 1 473 47 68 GLU CG C 35.359 0.4 1 474 47 68 GLU N N 120.449 0.4 1 475 48 69 ILE H H 8.392 0.05 1 476 48 69 ILE HA H 3.538 0.05 1 477 48 69 ILE HB H 1.706 0.05 1 478 48 69 ILE HD1 H -0.327 0.05 1 479 48 69 ILE HG12 H 1.306 0.05 1 480 48 69 ILE HG13 H 0.514 0.05 1 481 48 69 ILE HG2 H 0.812 0.05 1 482 48 69 ILE C C 179.672 0.4 1 483 48 69 ILE CA C 66.532 0.4 1 484 48 69 ILE CB C 38.551 0.4 1 485 48 69 ILE CD1 C 13.158 0.4 1 486 48 69 ILE CG1 C 27.309 0.4 1 487 48 69 ILE CG2 C 17.951 0.4 1 488 48 69 ILE N N 122.836 0.4 1 489 49 70 ASN H H 8.733 0.05 1 490 49 70 ASN HA H 4.279 0.05 1 491 49 70 ASN HB2 H 2.818 0.05 1 492 49 70 ASN HB3 H 2.813 0.05 1 493 49 70 ASN HD21 H 7.095 0.05 1 494 49 70 ASN HD22 H 7.207 0.05 1 495 49 70 ASN C C 177.664 0.4 1 496 49 70 ASN CA C 55.750 0.4 1 497 49 70 ASN CB C 37.675 0.4 1 498 49 70 ASN N N 118.559 0.4 1 499 49 70 ASN ND2 N 106.802 0.4 1 500 50 71 LYS H H 8.094 0.05 1 501 50 71 LYS HA H 4.096 0.05 1 502 50 71 LYS HB2 H 1.904 0.05 1 503 50 71 LYS HB3 H 1.715 0.05 1 504 50 71 LYS HD2 H 1.680 0.05 1 505 50 71 LYS HD3 H 1.680 0.05 1 506 50 71 LYS HE2 H 2.972 0.05 1 507 50 71 LYS HE3 H 2.972 0.05 1 508 50 71 LYS HG2 H 1.424 0.05 1 509 50 71 LYS HG3 H 1.564 0.05 1 510 50 71 LYS C C 179.247 0.4 1 511 50 71 LYS CA C 58.754 0.4 1 512 50 71 LYS CB C 32.647 0.4 1 513 50 71 LYS CD C 29.271 0.4 1 514 50 71 LYS CE C 42.051 0.4 1 515 50 71 LYS CG C 24.789 0.4 1 516 50 71 LYS N N 119.664 0.4 1 517 51 72 HIS H H 8.204 0.05 1 518 51 72 HIS HA H 4.018 0.05 1 519 51 72 HIS HB2 H 2.878 0.05 1 520 51 72 HIS HB3 H 2.358 0.05 1 521 51 72 HIS C C 178.065 0.4 1 522 51 72 HIS CA C 59.507 0.4 1 523 51 72 HIS CB C 30.884 0.4 1 524 51 72 HIS N N 118.347 0.4 1 525 52 73 TYR H H 7.920 0.05 1 526 52 73 TYR HA H 4.552 0.05 1 527 52 73 TYR HB2 H 3.171 0.05 1 528 52 73 TYR HB3 H 3.170 0.05 1 529 52 73 TYR HD1 H 6.916 0.05 1 530 52 73 TYR HD2 H 6.916 0.05 1 531 52 73 TYR HE1 H 6.645 0.05 1 532 52 73 TYR HE2 H 6.645 0.05 1 533 52 73 TYR C C 176.770 0.4 1 534 52 73 TYR CA C 56.812 0.4 1 535 52 73 TYR CB C 40.000 0.4 1 536 52 73 TYR N N 112.431 0.4 1 537 53 74 GLN H H 7.734 0.05 1 538 53 74 GLN HA H 4.062 0.05 1 539 53 74 GLN HB2 H 2.309 0.05 1 540 53 74 GLN HB3 H 2.127 0.05 1 541 53 74 GLN HE21 H 6.745 0.05 1 542 53 74 GLN HE22 H 6.745 0.05 1 543 53 74 GLN HG2 H 2.214 0.05 1 544 53 74 GLN HG3 H 2.215 0.05 1 545 53 74 GLN C C 174.446 0.4 1 546 53 74 GLN CA C 56.882 0.4 1 547 53 74 GLN CB C 25.651 0.4 1 548 53 74 GLN CG C 34.440 0.4 1 549 53 74 GLN N N 118.413 0.4 1 550 54 75 LEU H H 7.759 0.05 1 551 54 75 LEU HA H 4.643 0.05 1 552 54 75 LEU HB2 H 1.875 0.05 1 553 54 75 LEU HB3 H 1.489 0.05 1 554 54 75 LEU HD1 H 0.433 0.05 1 555 54 75 LEU HD2 H 0.640 0.05 1 556 54 75 LEU HG H 1.365 0.05 1 557 54 75 LEU C C 175.311 0.4 1 558 54 75 LEU CA C 52.547 0.4 1 559 54 75 LEU CB C 46.196 0.4 1 560 54 75 LEU CD1 C 25.500 0.4 1 561 54 75 LEU CD2 C 22.990 0.4 1 562 54 75 LEU N N 117.875 0.4 1 563 55 76 LYS H H 8.252 0.05 1 564 55 76 LYS HA H 4.343 0.05 1 565 55 76 LYS HB2 H 1.437 0.05 1 566 55 76 LYS HB3 H 1.793 0.05 1 567 55 76 LYS HD2 H 1.585 0.05 1 568 55 76 LYS HD3 H 1.645 0.05 1 569 55 76 LYS HE2 H 2.903 0.05 1 570 55 76 LYS HE3 H 2.899 0.05 1 571 55 76 LYS HG2 H 1.244 0.05 1 572 55 76 LYS HG3 H 1.244 0.05 1 573 55 76 LYS CA C 54.072 0.4 1 574 55 76 LYS CB C 32.504 0.4 1 575 55 76 LYS CD C 29.469 0.4 1 576 55 76 LYS CE C 42.223 0.4 1 577 55 76 LYS CG C 24.246 0.4 1 578 55 76 LYS N N 121.285 0.4 1 579 56 77 ILE H H 9.272 0.05 1 580 56 77 ILE HA H 4.171 0.05 1 581 56 77 ILE HB H 1.970 0.05 1 582 56 77 ILE HD1 H 0.426 0.05 1 583 56 77 ILE HG12 H 1.124 0.05 1 584 56 77 ILE HG13 H 1.360 0.05 1 585 56 77 ILE HG2 H 1.018 0.05 1 586 56 77 ILE C C 176.594 0.4 1 587 56 77 ILE CA C 59.961 0.4 1 588 56 77 ILE CB C 37.515 0.4 1 589 56 77 ILE CD1 C 13.243 0.4 1 590 56 77 ILE CG1 C 27.010 0.4 1 591 56 77 ILE CG2 C 16.845 0.4 1 592 56 77 ILE N N 125.885 0.4 1 593 57 78 PRO HA H 4.599 0.05 1 594 57 78 PRO HB2 H 2.336 0.05 1 595 57 78 PRO HB3 H 2.336 0.05 1 596 57 78 PRO HD2 H 4.022 0.05 1 597 57 78 PRO HD3 H 4.033 0.05 1 598 57 78 PRO HG2 H 2.234 0.05 1 599 57 78 PRO HG3 H 2.234 0.05 1 600 57 78 PRO CA C 62.177 0.4 1 601 57 78 PRO CB C 32.893 0.4 1 602 57 78 PRO CD C 51.883 0.4 1 603 57 78 PRO CG C 27.616 0.4 1 604 58 79 ALA H H 8.676 0.05 1 605 58 79 ALA HA H 4.085 0.05 1 606 58 79 ALA HB H 1.472 0.05 1 607 58 79 ALA CA C 54.520 0.4 1 608 58 79 ALA CB C 18.094 0.4 1 609 58 79 ALA N N 122.939 0.4 1 610 59 80 ASP H H 8.003 0.05 1 611 59 80 ASP HA H 4.617 0.05 1 612 59 80 ASP HB2 H 2.714 0.05 1 613 59 80 ASP HB3 H 3.088 0.05 1 614 59 80 ASP C C 177.552 0.4 1 615 59 80 ASP CA C 53.338 0.4 1 616 59 80 ASP CB C 39.440 0.4 1 617 59 80 ASP N N 112.257 0.4 1 618 60 81 GLY H H 8.409 0.05 1 619 60 81 GLY HA2 H 4.026 0.05 1 620 60 81 GLY HA3 H 3.814 0.05 1 621 60 81 GLY C C 178.808 0.4 1 622 60 81 GLY CA C 48.033 0.4 1 623 60 81 GLY N N 108.180 0.4 1 624 61 82 ILE H H 6.587 0.05 1 625 61 82 ILE HA H 4.000 0.05 1 626 61 82 ILE HB H 1.268 0.05 1 627 61 82 ILE HD1 H 0.201 0.05 1 628 61 82 ILE HG12 H 0.447 0.05 1 629 61 82 ILE HG13 H 0.555 0.05 1 630 61 82 ILE HG2 H -0.068 0.05 1 631 61 82 ILE C C 174.279 0.4 1 632 61 82 ILE CA C 62.336 0.4 1 633 61 82 ILE CB C 37.613 0.4 1 634 61 82 ILE CD1 C 14.462 0.4 1 635 61 82 ILE CG1 C 25.620 0.4 1 636 61 82 ILE CG2 C 17.310 0.4 1 637 61 82 ILE N N 109.306 0.4 1 638 62 83 TYR H H 7.634 0.05 1 639 62 83 TYR HA H 4.455 0.05 1 640 62 83 TYR HB2 H 3.164 0.05 1 641 62 83 TYR HB3 H 2.996 0.05 1 642 62 83 TYR HD1 H 7.109 0.05 1 643 62 83 TYR HD2 H 7.109 0.05 1 644 62 83 TYR C C 175.553 0.4 1 645 62 83 TYR CA C 58.982 0.4 1 646 62 83 TYR CB C 37.388 0.4 1 647 62 83 TYR N N 119.447 0.4 1 648 63 84 THR H H 7.500 0.05 1 649 63 84 THR HA H 3.621 0.05 1 650 63 84 THR HB H 3.524 0.05 1 651 63 84 THR HG2 H 0.456 0.05 1 652 63 84 THR CA C 64.686 0.4 1 653 63 84 THR CB C 68.768 0.4 1 654 63 84 THR CG2 C 22.946 0.4 1 655 63 84 THR N N 117.053 0.4 1 656 64 85 TYR H H 7.536 0.05 1 657 64 85 TYR HA H 4.791 0.05 1 658 64 85 TYR HB2 H 3.182 0.05 1 659 64 85 TYR HB3 H 2.621 0.05 1 660 64 85 TYR HD1 H 6.568 0.05 1 661 64 85 TYR HD2 H 6.568 0.05 1 662 64 85 TYR HE1 H 5.642 0.05 1 663 64 85 TYR HE2 H 5.642 0.05 1 664 64 85 TYR CA C 55.654 0.4 1 665 64 85 TYR CB C 38.589 0.4 1 666 64 85 TYR N N 118.326 0.4 1 667 65 86 PRO HA H 5.196 0.05 1 668 65 86 PRO HB2 H 2.214 0.05 1 669 65 86 PRO HB3 H 2.391 0.05 1 670 65 86 PRO HG2 H 1.866 0.05 1 671 65 86 PRO HG3 H 2.081 0.05 1 672 65 86 PRO CA C 64.721 0.4 1 673 65 86 PRO CB C 33.085 0.4 1 674 65 86 PRO CG C 26.949 0.4 1 675 66 87 VAL H H 7.115 0.05 1 676 66 87 VAL HA H 4.360 0.05 1 677 66 87 VAL HB H 1.924 0.05 1 678 66 87 VAL HG1 H 1.075 0.05 1 679 66 87 VAL HG2 H 0.906 0.05 1 680 66 87 VAL C C 176.579 0.4 1 681 66 87 VAL CA C 60.373 0.4 1 682 66 87 VAL CB C 34.300 0.4 1 683 66 87 VAL CG1 C 21.968 0.4 1 684 66 87 VAL CG2 C 21.833 0.4 1 685 66 87 VAL N N 120.066 0.4 1 686 67 88 PHE H H 8.698 0.05 1 687 67 88 PHE HA H 3.936 0.05 1 688 67 88 PHE HB2 H 2.437 0.05 1 689 67 88 PHE HB3 H 3.291 0.05 1 690 67 88 PHE HD1 H 7.100 0.05 1 691 67 88 PHE HD2 H 7.100 0.05 1 692 67 88 PHE HE1 H 6.921 0.05 1 693 67 88 PHE HE2 H 6.921 0.05 1 694 67 88 PHE C C 175.993 0.4 1 695 67 88 PHE CA C 64.266 0.4 1 696 67 88 PHE CB C 39.096 0.4 1 697 67 88 PHE N N 127.211 0.4 1 698 68 89 LYS H H 9.201 0.05 1 699 68 89 LYS HA H 4.186 0.05 1 700 68 89 LYS HB2 H 1.883 0.05 1 701 68 89 LYS HB3 H 1.888 0.05 1 702 68 89 LYS HD2 H 1.786 0.05 1 703 68 89 LYS HD3 H 1.786 0.05 1 704 68 89 LYS HE2 H 2.899 0.05 1 705 68 89 LYS HE3 H 2.899 0.05 1 706 68 89 LYS HG2 H 1.353 0.05 1 707 68 89 LYS HG3 H 1.352 0.05 1 708 68 89 LYS C C 177.975 0.4 1 709 68 89 LYS CA C 59.366 0.4 1 710 68 89 LYS CB C 32.929 0.4 1 711 68 89 LYS CD C 29.480 0.4 1 712 68 89 LYS CG C 24.517 0.4 1 713 68 89 LYS N N 118.814 0.4 1 714 69 90 ALA H H 6.923 0.05 1 715 69 90 ALA HA H 4.269 0.05 1 716 69 90 ALA HB H 1.707 0.05 1 717 69 90 ALA C C 177.709 0.4 1 718 69 90 ALA CA C 54.480 0.4 1 719 69 90 ALA CB C 18.361 0.4 1 720 69 90 ALA N N 120.853 0.4 1 721 70 91 PHE H H 8.383 0.05 1 722 70 91 PHE HA H 4.131 0.05 1 723 70 91 PHE HB2 H 3.524 0.05 1 724 70 91 PHE HB3 H 3.976 0.05 1 725 70 91 PHE HD1 H 7.278 0.05 1 726 70 91 PHE HD2 H 7.278 0.05 1 727 70 91 PHE HE1 H 6.839 0.05 1 728 70 91 PHE HE2 H 6.839 0.05 1 729 70 91 PHE HZ H 6.586 0.05 1 730 70 91 PHE C C 180.365 0.4 1 731 70 91 PHE CA C 62.861 0.4 1 732 70 91 PHE CB C 39.344 0.4 1 733 70 91 PHE N N 120.857 0.4 1 734 71 92 THR H H 8.750 0.05 1 735 71 92 THR HA H 3.547 0.05 1 736 71 92 THR HB H 4.022 0.05 1 737 71 92 THR HG2 H 0.980 0.05 1 738 71 92 THR C C 176.937 0.4 1 739 71 92 THR CA C 66.788 0.4 1 740 71 92 THR CB C 68.251 0.4 1 741 71 92 THR CG2 C 21.792 0.4 1 742 71 92 THR N N 114.042 0.4 1 743 72 93 GLN H H 8.199 0.05 1 744 72 93 GLN HA H 3.987 0.05 1 745 72 93 GLN HB2 H 2.352 0.05 1 746 72 93 GLN HB3 H 2.352 0.05 1 747 72 93 GLN HG2 H 2.510 0.05 1 748 72 93 GLN HG3 H 2.510 0.05 1 749 72 93 GLN C C 177.202 0.4 1 750 72 93 GLN CA C 58.756 0.4 1 751 72 93 GLN CB C 28.503 0.4 1 752 72 93 GLN N N 121.932 0.4 1 753 73 94 TRP H H 7.650 0.05 1 754 73 94 TRP HA H 4.189 0.05 1 755 73 94 TRP HB2 H 2.797 0.05 1 756 73 94 TRP HB3 H 2.797 0.05 1 757 73 94 TRP HD1 H 7.023 0.05 1 758 73 94 TRP HE1 H 9.989 0.05 1 759 73 94 TRP HE3 H 7.560 0.05 1 760 73 94 TRP HZ2 H 7.357 0.05 1 761 73 94 TRP HZ3 H 6.836 0.05 1 762 73 94 TRP C C 178.284 0.4 1 763 73 94 TRP CA C 60.553 0.4 1 764 73 94 TRP CB C 26.681 0.4 1 765 73 94 TRP N N 122.034 0.4 1 766 73 94 TRP NE1 N 129.725 0.4 1 767 74 95 VAL H H 8.377 0.05 1 768 74 95 VAL HA H 2.448 0.05 1 769 74 95 VAL HB H 1.631 0.05 1 770 74 95 VAL HG1 H 0.178 0.05 1 771 74 95 VAL HG2 H 0.327 0.05 1 772 74 95 VAL C C 180.043 0.4 1 773 74 95 VAL CA C 67.752 0.4 1 774 74 95 VAL CB C 30.739 0.4 1 775 74 95 VAL CG1 C 23.276 0.4 1 776 74 95 VAL CG2 C 20.943 0.4 1 777 74 95 VAL N N 122.507 0.4 1 778 75 96 GLY H H 8.077 0.05 1 779 75 96 GLY HA2 H 3.539 0.05 1 780 75 96 GLY HA3 H 3.818 0.05 1 781 75 96 GLY C C 177.949 0.4 1 782 75 96 GLY CA C 47.483 0.4 1 783 75 96 GLY N N 104.982 0.4 1 784 76 97 THR H H 7.623 0.05 1 785 76 97 THR HA H 4.116 0.05 1 786 76 97 THR HB H 4.252 0.05 1 787 76 97 THR HG2 H 1.352 0.05 1 788 76 97 THR C C 177.023 0.4 1 789 76 97 THR CA C 64.492 0.4 1 790 76 97 THR CB C 69.938 0.4 1 791 76 97 THR CG2 C 21.771 0.4 1 792 76 97 THR N N 112.454 0.4 1 793 77 98 GLN H H 7.467 0.05 1 794 77 98 GLN HA H 3.980 0.05 1 795 77 98 GLN HB2 H 1.991 0.05 1 796 77 98 GLN HB3 H 2.348 0.05 1 797 77 98 GLN HG2 H 1.684 0.05 1 798 77 98 GLN HG3 H 1.573 0.05 1 799 77 98 GLN C C 175.909 0.4 1 800 77 98 GLN CA C 55.983 0.4 1 801 77 98 GLN CB C 29.373 0.4 1 802 77 98 GLN CG C 33.940 0.4 1 803 77 98 GLN N N 119.633 0.4 1 804 78 99 LEU H H 6.996 0.05 1 805 78 99 LEU HA H 4.078 0.05 1 806 78 99 LEU HB2 H 1.350 0.05 1 807 78 99 LEU HB3 H 1.543 0.05 1 808 78 99 LEU HD1 H 0.373 0.05 1 809 78 99 LEU HD2 H 0.244 0.05 1 810 78 99 LEU HG H 1.472 0.05 1 811 78 99 LEU C C 175.804 0.4 1 812 78 99 LEU CA C 55.192 0.4 1 813 78 99 LEU CB C 41.967 0.4 1 814 78 99 LEU CD1 C 25.380 0.4 1 815 78 99 LEU CD2 C 22.933 0.4 1 816 78 99 LEU CG C 25.920 0.4 1 817 78 99 LEU N N 118.023 0.4 1 818 79 100 GLN H H 7.811 0.05 1 819 79 100 GLN HA H 4.531 0.05 1 820 79 100 GLN HB2 H 1.888 0.05 1 821 79 100 GLN HB3 H 2.089 0.05 1 822 79 100 GLN HG2 H 2.351 0.05 1 823 79 100 GLN HG3 H 2.351 0.05 1 824 79 100 GLN C C 176.975 0.4 1 825 79 100 GLN CA C 54.077 0.4 1 826 79 100 GLN CB C 29.167 0.4 1 827 79 100 GLN N N 119.673 0.4 1 828 80 101 PRO HA H 4.419 0.05 1 829 80 101 PRO HB2 H 2.261 0.05 1 830 80 101 PRO HB3 H 1.875 0.05 1 831 80 101 PRO HD2 H 3.651 0.05 1 832 80 101 PRO HD3 H 3.645 0.05 1 833 80 101 PRO HG2 H 1.899 0.05 1 834 80 101 PRO HG3 H 1.953 0.05 1 835 80 101 PRO CA C 63.077 0.4 1 836 80 101 PRO CB C 32.114 0.4 1 837 80 101 PRO CD C 50.621 0.4 1 838 80 101 PRO CG C 27.368 0.4 1 839 81 102 THR H H 8.225 0.05 1 840 81 102 THR HA H 4.260 0.05 1 841 81 102 THR HB H 3.379 0.05 1 842 81 102 THR HG2 H 1.170 0.05 1 843 81 102 THR C C 177.318 0.4 1 844 81 102 THR CA C 62.017 0.4 1 845 81 102 THR CB C 69.865 0.4 1 846 81 102 THR CG2 C 21.231 0.4 1 847 81 102 THR N N 114.350 0.4 1 848 82 103 GLN H H 8.374 0.05 1 849 82 103 GLN HA H 4.288 0.05 1 850 82 103 GLN HB2 H 1.976 0.05 1 851 82 103 GLN HB3 H 2.093 0.05 1 852 82 103 GLN HE22 H 7.795 0.05 1 853 82 103 GLN HG2 H 2.357 0.05 1 854 82 103 GLN HG3 H 2.346 0.05 1 855 82 103 GLN C C 176.016 0.4 1 856 82 103 GLN CA C 55.669 0.4 1 857 82 103 GLN CB C 29.328 0.4 1 858 82 103 GLN CG C 33.774 0.4 1 859 82 103 GLN N N 122.669 0.4 1 860 82 103 GLN NE2 N 112.412 0.4 1 861 83 104 ALA H H 8.385 0.05 1 862 83 104 ALA HA H 4.326 0.05 1 863 83 104 ALA HB H 1.351 0.05 1 864 83 104 ALA C C 175.656 0.4 1 865 83 104 ALA CA C 52.691 0.4 1 866 83 104 ALA CB C 19.347 0.4 1 867 83 104 ALA N N 125.614 0.4 1 868 84 105 THR H H 8.110 0.05 1 869 84 105 THR HA H 4.267 0.05 1 870 84 105 THR HB H 4.173 0.05 1 871 84 105 THR HG2 H 1.154 0.05 1 872 84 105 THR C C 177.781 0.4 1 873 84 105 THR CA C 61.615 0.4 1 874 84 105 THR CB C 69.496 0.4 1 875 84 105 THR CG2 C 21.762 0.4 1 876 84 105 THR N N 113.678 0.4 1 877 85 106 ALA H H 8.273 0.05 1 878 85 106 ALA HA H 4.271 0.05 1 879 85 106 ALA HB H 1.348 0.05 1 880 85 106 ALA C C 174.110 0.4 1 881 85 106 ALA CA C 52.107 0.4 1 882 85 106 ALA CB C 19.338 0.4 1 883 85 106 ALA N N 126.876 0.4 1 884 86 107 ALA H H 8.282 0.05 1 885 86 107 ALA HA H 4.553 0.05 1 886 86 107 ALA HB H 1.340 0.05 1 887 86 107 ALA C C 176.861 0.4 1 888 86 107 ALA CA C 50.355 0.4 1 889 86 107 ALA CB C 18.041 0.4 1 890 86 107 ALA N N 125.269 0.4 1 891 87 108 PRO HA H 4.458 0.05 1 892 87 108 PRO HB2 H 2.261 0.05 1 893 87 108 PRO HB3 H 2.261 0.05 1 894 87 108 PRO HD2 H 3.639 0.05 1 895 87 108 PRO HD3 H 3.809 0.05 1 896 87 108 PRO HG2 H 1.982 0.05 1 897 87 108 PRO HG3 H 1.982 0.05 1 898 87 108 PRO CA C 63.150 0.4 1 899 87 108 PRO CB C 31.953 0.4 1 900 87 108 PRO CD C 50.465 0.4 1 901 87 108 PRO CG C 27.228 0.4 1 902 88 109 VAL H H 8.251 0.05 1 903 88 109 VAL HA H 3.992 0.05 1 904 88 109 VAL HB H 2.024 0.05 1 905 88 109 VAL HG1 H 0.885 0.05 1 906 88 109 VAL HG2 H 0.885 0.05 1 907 88 109 VAL CA C 62.269 0.4 1 908 88 109 VAL CB C 32.961 0.4 1 909 88 109 VAL CG1 C 20.993 0.4 1 910 88 109 VAL CG2 C 20.993 0.4 1 911 88 109 VAL N N 120.974 0.4 1 912 89 110 GLN H H 8.499 0.05 1 913 89 110 GLN HA H 4.344 0.05 1 914 89 110 GLN HB2 H 1.986 0.05 1 915 89 110 GLN HB3 H 1.986 0.05 1 916 89 110 GLN HG2 H 2.308 0.05 1 917 89 110 GLN HG3 H 2.308 0.05 1 918 89 110 GLN C C 176.022 0.4 1 919 89 110 GLN CA C 55.650 0.4 1 920 89 110 GLN CB C 29.461 0.4 1 921 89 110 GLN CG C 33.607 0.4 1 922 89 110 GLN N N 124.964 0.4 1 923 90 111 ARG H H 8.468 0.05 1 924 90 111 ARG HA H 4.305 0.05 1 925 90 111 ARG HB2 H 1.718 0.05 1 926 90 111 ARG HB3 H 1.814 0.05 1 927 90 111 ARG HD2 H 3.173 0.05 1 928 90 111 ARG HD3 H 3.173 0.05 1 929 90 111 ARG HG2 H 1.612 0.05 1 930 90 111 ARG HG3 H 1.612 0.05 1 931 90 111 ARG C C 175.573 0.4 1 932 90 111 ARG CA C 55.801 0.4 1 933 90 111 ARG CB C 31.050 0.4 1 934 90 111 ARG CD C 43.570 0.4 1 935 90 111 ARG CG C 27.013 0.4 1 936 90 111 ARG N N 123.634 0.4 1 937 91 112 GLU H H 8.500 0.05 1 938 91 112 GLU HA H 4.542 0.05 1 939 91 112 GLU HB2 H 1.867 0.05 1 940 91 112 GLU HB3 H 2.025 0.05 1 941 91 112 GLU HG2 H 2.260 0.05 1 942 91 112 GLU HG3 H 2.260 0.05 1 943 91 112 GLU C C 176.007 0.4 1 944 91 112 GLU CA C 54.445 0.4 1 945 91 112 GLU N N 123.698 0.4 1 946 92 113 PRO HA H 4.390 0.05 1 947 92 113 PRO HB2 H 2.265 0.05 1 948 92 113 PRO HB3 H 2.265 0.05 1 949 92 113 PRO HD2 H 3.734 0.05 1 950 92 113 PRO HD3 H 3.734 0.05 1 951 92 113 PRO HG2 H 1.983 0.05 1 952 92 113 PRO HG3 H 1.983 0.05 1 953 92 113 PRO CA C 62.965 0.4 1 954 92 113 PRO CB C 32.022 0.4 1 955 92 113 PRO CD C 50.600 0.4 1 956 92 113 PRO CG C 27.343 0.4 1 957 93 114 VAL H H 8.206 0.05 1 958 93 114 VAL HA H 4.045 0.05 1 959 93 114 VAL HB H 1.973 0.05 1 960 93 114 VAL HG1 H 0.906 0.05 1 961 93 114 VAL HG2 H 0.906 0.05 1 962 93 114 VAL CA C 62.084 0.4 1 963 93 114 VAL CB C 32.882 0.4 1 964 93 114 VAL CG1 C 20.658 0.4 1 965 93 114 VAL CG2 C 20.658 0.4 1 966 93 114 VAL N N 120.671 0.4 1 967 94 115 ALA H H 8.471 0.05 1 968 94 115 ALA HA H 4.365 0.05 1 969 94 115 ALA HB H 1.342 0.05 1 970 94 115 ALA C C 175.974 0.4 1 971 94 115 ALA CA C 52.410 0.4 1 972 94 115 ALA CB C 19.305 0.4 1 973 94 115 ALA N N 128.458 0.4 1 974 95 116 THR H H 8.139 0.05 1 975 95 116 THR HA H 4.361 0.05 1 976 95 116 THR HB H 4.266 0.05 1 977 95 116 THR HG2 H 1.162 0.05 1 978 95 116 THR C C 177.735 0.4 1 979 95 116 THR CA C 61.555 0.4 1 980 95 116 THR CB C 69.520 0.4 1 981 95 116 THR CG2 C 21.787 0.4 1 982 95 116 THR N N 114.217 0.4 1 983 96 117 ALA H H 8.312 0.05 1 984 96 117 ALA HA H 4.534 0.05 1 985 96 117 ALA HB H 1.339 0.05 1 986 96 117 ALA C C 173.983 0.4 1 987 96 117 ALA CA C 50.486 0.4 1 988 96 117 ALA CB C 18.222 0.4 1 989 96 117 ALA N N 128.156 0.4 1 990 97 118 PRO HA H 4.373 0.05 1 991 97 118 PRO HB2 H 2.276 0.05 1 992 97 118 PRO HB3 H 2.276 0.05 1 993 97 118 PRO HD2 H 3.629 0.05 1 994 97 118 PRO HD3 H 3.820 0.05 1 995 97 118 PRO HG2 H 1.894 0.05 1 996 97 118 PRO HG3 H 2.065 0.05 1 997 97 118 PRO CA C 62.770 0.4 1 998 97 118 PRO CB C 32.082 0.4 1 999 97 118 PRO CD C 50.563 0.4 1 1000 97 118 PRO CG C 27.332 0.4 1 1001 98 119 GLN H H 8.523 0.05 1 1002 98 119 GLN HA H 4.566 0.05 1 1003 98 119 GLN HB2 H 2.083 0.05 1 1004 98 119 GLN HB3 H 2.083 0.05 1 1005 98 119 GLN HG2 H 2.396 0.05 1 1006 98 119 GLN HG3 H 2.396 0.05 1 1007 98 119 GLN C C 176.639 0.4 1 1008 98 119 GLN CA C 53.470 0.4 1 1009 98 119 GLN CB C 28.914 0.4 1 1010 98 119 GLN CG C 33.636 0.4 1 1011 98 119 GLN N N 121.849 0.4 1 1012 99 120 PRO HA H 4.360 0.05 1 1013 99 120 PRO HB2 H 2.074 0.05 1 1014 99 120 PRO HB3 H 2.074 0.05 1 1015 99 120 PRO HG2 H 1.902 0.05 1 1016 99 120 PRO HG3 H 1.902 0.05 1 1017 99 120 PRO CA C 63.577 0.4 1 1018 99 120 PRO CB C 31.979 0.4 1 1019 99 120 PRO CD C 50.529 0.4 1 1020 99 120 PRO CG C 27.328 0.4 1 1021 100 121 GLY H H 8.558 0.05 1 1022 100 121 GLY HA2 H 3.921 0.05 1 1023 100 121 GLY HA3 H 3.930 0.05 1 1024 100 121 GLY C C 177.574 0.4 1 1025 100 121 GLY CA C 45.556 0.4 1 1026 100 121 GLY N N 109.722 0.4 1 1027 101 122 ALA H H 8.117 0.05 1 1028 101 122 ALA HA H 4.269 0.05 1 1029 101 122 ALA HB H 1.346 0.05 1 1030 101 122 ALA C C 173.863 0.4 1 1031 101 122 ALA CA C 53.095 0.4 1 1032 101 122 ALA CB C 19.229 0.4 1 1033 101 122 ALA N N 123.742 0.4 1 1034 102 123 GLN H H 8.421 0.05 1 1035 102 123 GLN HA H 4.270 0.05 1 1036 102 123 GLN HB2 H 2.063 0.05 1 1037 102 123 GLN HB3 H 2.063 0.05 1 1038 102 123 GLN HG2 H 2.348 0.05 1 1039 102 123 GLN HG3 H 2.359 0.05 1 1040 102 123 GLN C C 177.772 0.4 1 1041 102 123 GLN CA C 56.385 0.4 1 1042 102 123 GLN CB C 29.388 0.4 1 1043 102 123 GLN CG C 33.642 0.4 1 1044 102 123 GLN N N 119.438 0.4 1 1045 103 124 ALA H H 8.368 0.05 1 1046 103 124 ALA HA H 4.275 0.05 1 1047 103 124 ALA HB H 1.340 0.05 1 1048 103 124 ALA C C 176.192 0.4 1 1049 103 124 ALA CA C 52.912 0.4 1 1050 103 124 ALA CB C 19.149 0.4 1 1051 103 124 ALA N N 125.349 0.4 1 1052 104 125 SER H H 8.476 0.05 1 1053 104 125 SER HA H 4.368 0.05 1 1054 104 125 SER HB2 H 3.991 0.05 1 1055 104 125 SER HB3 H 3.991 0.05 1 1056 104 125 SER C C 178.353 0.4 1 1057 104 125 SER CA C 59.402 0.4 1 1058 104 125 SER CB C 63.657 0.4 1 1059 104 125 SER N N 115.789 0.4 1 1060 105 126 ALA H H 8.396 0.05 1 1061 105 126 ALA HA H 4.268 0.05 1 1062 105 126 ALA HB H 1.438 0.05 1 1063 105 126 ALA C C 177.798 0.4 1 1064 105 126 ALA CA C 54.128 0.4 1 1065 105 126 ALA CB C 18.281 0.4 1 1066 105 126 ALA N N 125.575 0.4 1 1067 106 127 GLN H H 8.355 0.05 1 1068 106 127 GLN HA H 4.272 0.05 1 1069 106 127 GLN HB2 H 2.076 0.05 1 1070 106 127 GLN HB3 H 2.076 0.05 1 1071 106 127 GLN HG2 H 2.335 0.05 1 1072 106 127 GLN HG3 H 2.335 0.05 1 1073 106 127 GLN C C 172.865 0.4 1 1074 106 127 GLN CA C 56.993 0.4 1 1075 106 127 GLN CB C 29.181 0.4 1 1076 106 127 GLN CG C 34.082 0.4 1 1077 106 127 GLN N N 119.246 0.4 1 1078 107 128 ARG H H 8.127 0.05 1 1079 107 128 ARG HA H 4.263 0.05 1 1080 107 128 ARG HB2 H 2.075 0.05 1 1081 107 128 ARG HB3 H 1.892 0.05 1 1082 107 128 ARG HD2 H 3.186 0.05 1 1083 107 128 ARG HD3 H 3.186 0.05 1 1084 107 128 ARG HG2 H 1.617 0.05 1 1085 107 128 ARG HG3 H 1.617 0.05 1 1086 107 128 ARG C C 177.174 0.4 1 1087 107 128 ARG CA C 59.262 0.4 1 1088 107 128 ARG CB C 29.823 0.4 1 1089 107 128 ARG N N 121.688 0.4 1 1090 108 129 GLU H H 8.386 0.05 1 1091 108 129 GLU HA H 4.083 0.05 1 1092 108 129 GLU HB2 H 2.077 0.05 1 1093 108 129 GLU HB3 H 2.077 0.05 1 1094 108 129 GLU HG2 H 2.329 0.05 1 1095 108 129 GLU HG3 H 2.329 0.05 1 1096 108 129 GLU CA C 58.921 0.4 1 1097 108 129 GLU CB C 29.410 0.4 1 1098 108 129 GLU CG C 36.511 0.4 1 1099 108 129 GLU N N 120.585 0.4 1 1100 109 130 SER H H 8.340 0.05 1 1101 109 130 SER HA H 4.455 0.05 1 1102 109 130 SER HB2 H 4.090 0.05 1 1103 109 130 SER HB3 H 4.089 0.05 1 1104 109 130 SER C C 177.943 0.4 1 1105 109 130 SER CA C 60.653 0.4 1 1106 109 130 SER CB C 62.998 0.4 1 1107 109 130 SER N N 116.524 0.4 1 1108 110 131 ILE H H 8.404 0.05 1 1109 110 131 ILE HA H 3.995 0.05 1 1110 110 131 ILE HB H 1.887 0.05 1 1111 110 131 ILE HD1 H 0.629 0.05 1 1112 110 131 ILE HG12 H 1.439 0.05 1 1113 110 131 ILE HG13 H 1.439 0.05 1 1114 110 131 ILE HG2 H 0.724 0.05 1 1115 110 131 ILE C C 177.768 0.4 1 1116 110 131 ILE CA C 65.557 0.4 1 1117 110 131 ILE CB C 38.122 0.4 1 1118 110 131 ILE CD1 C 14.054 0.4 1 1119 110 131 ILE CG2 C 16.946 0.4 1 1120 110 131 ILE N N 125.242 0.4 1 1121 111 132 GLN H H 8.405 0.05 1 1122 111 132 GLN HA H 3.814 0.05 1 1123 111 132 GLN HB2 H 2.099 0.05 1 1124 111 132 GLN HB3 H 2.099 0.05 1 1125 111 132 GLN HG2 H 2.325 0.05 1 1126 111 132 GLN HG3 H 2.325 0.05 1 1127 111 132 GLN C C 177.812 0.4 1 1128 111 132 GLN CA C 60.638 0.4 1 1129 111 132 GLN CB C 28.626 0.4 1 1130 111 132 GLN N N 119.372 0.4 1 1131 112 133 ASP H H 8.408 0.05 1 1132 112 133 ASP HA H 4.457 0.05 1 1133 112 133 ASP HB2 H 2.726 0.05 1 1134 112 133 ASP HB3 H 2.905 0.05 1 1135 112 133 ASP C C 177.745 0.4 1 1136 112 133 ASP CA C 58.117 0.4 1 1137 112 133 ASP CB C 40.555 0.4 1 1138 112 133 ASP N N 119.010 0.4 1 1139 113 134 TYR H H 8.197 0.05 1 1140 113 134 TYR HA H 4.141 0.05 1 1141 113 134 TYR HB2 H 3.240 0.05 1 1142 113 134 TYR HB3 H 3.373 0.05 1 1143 113 134 TYR HD1 H 6.828 0.05 1 1144 113 134 TYR HD2 H 6.828 0.05 1 1145 113 134 TYR CA C 62.228 0.4 1 1146 113 134 TYR CB C 38.120 0.4 1 1147 113 134 TYR N N 121.152 0.4 1 1148 114 135 LEU H H 8.866 0.05 1 1149 114 135 LEU HA H 4.002 0.05 1 1150 114 135 LEU HB2 H 2.324 0.05 1 1151 114 135 LEU HB3 H 1.623 0.05 1 1152 114 135 LEU HD1 H 0.889 0.05 1 1153 114 135 LEU HD2 H 0.885 0.05 1 1154 114 135 LEU HG H 1.060 0.05 1 1155 114 135 LEU C C 179.167 0.4 1 1156 114 135 LEU CA C 58.310 0.4 1 1157 114 135 LEU CB C 41.848 0.4 1 1158 114 135 LEU CD1 C 23.057 0.4 1 1159 114 135 LEU CD2 C 23.057 0.4 1 1160 114 135 LEU CG C 26.321 0.4 1 1161 114 135 LEU N N 120.988 0.4 1 1162 115 136 LYS H H 8.469 0.05 1 1163 115 136 LYS HA H 3.818 0.05 1 1164 115 136 LYS HB2 H 1.909 0.05 1 1165 115 136 LYS HB3 H 2.043 0.05 1 1166 115 136 LYS HD2 H 1.619 0.05 1 1167 115 136 LYS HD3 H 1.624 0.05 1 1168 115 136 LYS HG2 H 1.068 0.05 1 1169 115 136 LYS HG3 H 1.068 0.05 1 1170 115 136 LYS C C 177.863 0.4 1 1171 115 136 LYS CA C 60.517 0.4 1 1172 115 136 LYS CB C 32.968 0.4 1 1173 115 136 LYS CD C 26.811 0.4 1 1174 115 136 LYS CG C 25.552 0.4 1 1175 115 136 LYS N N 117.585 0.4 1 1176 116 137 GLN H H 8.149 0.05 1 1177 116 137 GLN HA H 3.817 0.05 1 1178 116 137 GLN HB2 H 2.045 0.05 1 1179 116 137 GLN HB3 H 2.045 0.05 1 1180 116 137 GLN HG2 H 2.297 0.05 1 1181 116 137 GLN HG3 H 2.297 0.05 1 1182 116 137 GLN C C 177.996 0.4 1 1183 116 137 GLN CA C 58.887 0.4 1 1184 116 137 GLN CB C 28.208 0.4 1 1185 116 137 GLN CG C 33.263 0.4 1 1186 116 137 GLN N N 118.584 0.4 1 1187 117 138 SER H H 8.345 0.05 1 1188 117 138 SER HA H 3.998 0.05 1 1189 117 138 SER HB2 H 3.448 0.05 1 1190 117 138 SER HB3 H 3.817 0.05 1 1191 117 138 SER C C 178.736 0.4 1 1192 117 138 SER CA C 60.951 0.4 1 1193 117 138 SER CB C 62.730 0.4 1 1194 117 138 SER N N 114.226 0.4 1 1195 118 139 LEU H H 8.289 0.05 1 1196 118 139 LEU HA H 3.250 0.05 1 1197 118 139 LEU HB2 H 1.461 0.05 1 1198 118 139 LEU HB3 H 1.288 0.05 1 1199 118 139 LEU HD1 H 0.414 0.05 1 1200 118 139 LEU HD2 H -0.248 0.05 1 1201 118 139 LEU HG H 1.025 0.05 1 1202 118 139 LEU C C 177.606 0.4 1 1203 118 139 LEU CA C 57.715 0.4 1 1204 118 139 LEU CB C 41.325 0.4 1 1205 118 139 LEU CD1 C 25.260 0.4 1 1206 118 139 LEU CD2 C 22.542 0.4 1 1207 118 139 LEU CG C 26.015 0.4 1 1208 118 139 LEU N N 126.198 0.4 1 1209 119 140 GLY H H 8.176 0.05 1 1210 119 140 GLY HA2 H 3.477 0.05 1 1211 119 140 GLY HA3 H 3.627 0.05 1 1212 119 140 GLY C C 178.554 0.4 1 1213 119 140 GLY CA C 47.711 0.4 1 1214 119 140 GLY N N 105.600 0.4 1 1215 120 141 GLU H H 7.630 0.05 1 1216 120 141 GLU HA H 3.924 0.05 1 1217 120 141 GLU HB2 H 1.735 0.05 1 1218 120 141 GLU HB3 H 1.969 0.05 1 1219 120 141 GLU HG2 H 2.372 0.05 1 1220 120 141 GLU HG3 H 2.136 0.05 1 1221 120 141 GLU C C 175.933 0.4 1 1222 120 141 GLU CA C 58.633 0.4 1 1223 120 141 GLU CB C 30.373 0.4 1 1224 120 141 GLU CG C 36.744 0.4 1 1225 120 141 GLU N N 118.852 0.4 1 1226 121 142 LEU H H 7.284 0.05 1 1227 121 142 LEU HA H 3.923 0.05 1 1228 121 142 LEU HB2 H 1.485 0.05 1 1229 121 142 LEU HB3 H 1.436 0.05 1 1230 121 142 LEU HD1 H 0.692 0.05 1 1231 121 142 LEU HD2 H 0.847 0.05 1 1232 121 142 LEU HG H 0.696 0.05 1 1233 121 142 LEU C C 178.522 0.4 1 1234 121 142 LEU CA C 56.900 0.4 1 1235 121 142 LEU CB C 43.028 0.4 1 1236 121 142 LEU CD1 C 25.274 0.4 1 1237 121 142 LEU CD2 C 24.119 0.4 1 1238 121 142 LEU N N 119.120 0.4 1 1239 122 143 LEU H H 7.609 0.05 1 1240 122 143 LEU HA H 4.246 0.05 1 1241 122 143 LEU HB2 H 1.391 0.05 1 1242 122 143 LEU HB3 H 1.507 0.05 1 1243 122 143 LEU HD1 H 0.628 0.05 1 1244 122 143 LEU HD2 H 0.760 0.05 1 1245 122 143 LEU HG H 1.378 0.05 1 1246 122 143 LEU C C 177.262 0.4 1 1247 122 143 LEU CA C 53.625 0.4 1 1248 122 143 LEU CB C 42.337 0.4 1 1249 122 143 LEU CD1 C 21.893 0.4 1 1250 122 143 LEU CD2 C 21.923 0.4 1 1251 122 143 LEU CG C 26.562 0.4 1 1252 122 143 LEU N N 113.547 0.4 1 1253 123 144 PHE H H 7.404 0.05 1 1254 123 144 PHE HA H 4.175 0.05 1 1255 123 144 PHE HB2 H 3.179 0.05 1 1256 123 144 PHE HB3 H 3.259 0.05 1 1257 123 144 PHE HD1 H 7.012 0.05 1 1258 123 144 PHE HD2 H 7.012 0.05 1 1259 123 144 PHE C C 175.590 0.4 1 1260 123 144 PHE CA C 58.455 0.4 1 1261 123 144 PHE CB C 35.469 0.4 1 1262 123 144 PHE N N 117.991 0.4 1 1263 124 145 LEU H H 8.305 0.05 1 1264 124 145 LEU HA H 4.639 0.05 1 1265 124 145 LEU HB2 H 1.251 0.05 1 1266 124 145 LEU HB3 H 1.386 0.05 1 1267 124 145 LEU HD1 H 0.788 0.05 1 1268 124 145 LEU HD2 H 0.653 0.05 1 1269 124 145 LEU C C 174.952 0.4 1 1270 124 145 LEU CA C 52.752 0.4 1 1271 124 145 LEU CB C 45.760 0.4 1 1272 124 145 LEU CD2 C 23.663 0.4 1 1273 124 145 LEU CG C 26.207 0.4 1 1274 124 145 LEU N N 118.599 0.4 1 1275 125 146 ASP H H 8.349 0.05 1 1276 125 146 ASP HA H 4.721 0.05 1 1277 125 146 ASP HB2 H 2.635 0.05 1 1278 125 146 ASP HB3 H 2.680 0.05 1 1279 125 146 ASP C C 176.022 0.4 1 1280 125 146 ASP CA C 51.735 0.4 1 1281 125 146 ASP CB C 42.026 0.4 1 1282 125 146 ASP N N 122.140 0.4 1 1283 126 147 PRO HA H 4.061 0.05 1 1284 126 147 PRO HB2 H 2.124 0.05 1 1285 126 147 PRO HB3 H 2.124 0.05 1 1286 126 147 PRO HD2 H 3.637 0.05 1 1287 126 147 PRO HD3 H 3.637 0.05 1 1288 126 147 PRO HG2 H 1.958 0.05 1 1289 126 147 PRO HG3 H 1.958 0.05 1 1290 126 147 PRO CA C 64.503 0.4 1 1291 126 147 PRO CB C 31.602 0.4 1 1292 126 147 PRO CG C 27.806 0.4 1 1293 127 148 GLY H H 8.579 0.05 1 1294 127 148 GLY HA2 H 3.845 0.05 1 1295 127 148 GLY HA3 H 4.060 0.05 1 1296 127 148 GLY C C 178.432 0.4 1 1297 127 148 GLY CA C 46.138 0.4 1 1298 127 148 GLY N N 104.856 0.4 1 1299 128 149 GLN H H 7.842 0.05 1 1300 128 149 GLN HA H 4.308 0.05 1 1301 128 149 GLN HB2 H 2.015 0.05 1 1302 128 149 GLN HB3 H 2.044 0.05 1 1303 128 149 GLN HG2 H 2.352 0.05 1 1304 128 149 GLN HG3 H 2.352 0.05 1 1305 128 149 GLN C C 175.421 0.4 1 1306 128 149 GLN CA C 55.205 0.4 1 1307 128 149 GLN CB C 29.785 0.4 1 1308 128 149 GLN CG C 34.083 0.4 1 1309 128 149 GLN N N 116.977 0.4 1 1310 129 150 LEU H H 7.238 0.05 1 1311 129 150 LEU HA H 4.280 0.05 1 1312 129 150 LEU HB2 H 1.803 0.05 1 1313 129 150 LEU HB3 H 1.163 0.05 1 1314 129 150 LEU HD1 H 0.799 0.05 1 1315 129 150 LEU HD2 H 0.736 0.05 1 1316 129 150 LEU HG H 1.615 0.05 1 1317 129 150 LEU C C 176.208 0.4 1 1318 129 150 LEU CA C 54.487 0.4 1 1319 129 150 LEU CB C 42.058 0.4 1 1320 129 150 LEU CD1 C 26.765 0.4 1 1321 129 150 LEU CD2 C 24.341 0.4 1 1322 129 150 LEU N N 120.801 0.4 1 1323 130 151 ARG H H 8.060 0.05 1 1324 130 151 ARG HA H 4.265 0.05 1 1325 130 151 ARG HB2 H 1.709 0.05 1 1326 130 151 ARG HB3 H 1.979 0.05 1 1327 130 151 ARG HD2 H 3.168 0.05 1 1328 130 151 ARG HD3 H 3.168 0.05 1 1329 130 151 ARG HG2 H 1.671 0.05 1 1330 130 151 ARG C C 175.882 0.4 1 1331 130 151 ARG CA C 54.381 0.4 1 1332 130 151 ARG CB C 31.200 0.4 1 1333 130 151 ARG N N 122.837 0.4 1 1334 131 152 SER HB2 H 3.911 0.05 1 1335 131 152 SER HB3 H 3.911 0.05 1 1336 132 153 GLY H H 8.233 0.05 1 1337 132 153 GLY HA2 H 3.631 0.05 1 1338 132 153 GLY HA3 H 4.181 0.05 1 1339 132 153 GLY CA C 44.405 0.4 1 1340 132 153 GLY N N 106.018 0.4 1 1341 133 154 ALA H H 7.269 0.05 1 1342 133 154 ALA HA H 4.141 0.05 1 1343 133 154 ALA HB H 1.347 0.05 1 1344 133 154 ALA C C 174.029 0.4 1 1345 133 154 ALA CA C 51.961 0.4 1 1346 133 154 ALA CB C 19.307 0.4 1 1347 133 154 ALA N N 122.690 0.4 1 1348 134 155 GLN H H 8.707 0.05 1 1349 134 155 GLN HA H 4.667 0.05 1 1350 134 155 GLN HB2 H 1.898 0.05 1 1351 134 155 GLN HB3 H 1.898 0.05 1 1352 134 155 GLN HG2 H 2.522 0.05 1 1353 134 155 GLN HG3 H 2.174 0.05 1 1354 134 155 GLN C C 176.596 0.4 1 1355 134 155 GLN CA C 54.205 0.4 1 1356 134 155 GLN CB C 28.768 0.4 1 1357 134 155 GLN CG C 34.366 0.4 1 1358 134 155 GLN N N 119.757 0.4 1 1359 135 156 PHE H H 7.763 0.05 1 1360 135 156 PHE HA H 4.186 0.05 1 1361 135 156 PHE HB2 H 3.275 0.05 1 1362 135 156 PHE HB3 H 2.829 0.05 1 1363 135 156 PHE HD1 H 7.297 0.05 1 1364 135 156 PHE HD2 H 7.297 0.05 1 1365 135 156 PHE HE1 H 7.111 0.05 1 1366 135 156 PHE HE2 H 7.111 0.05 1 1367 135 156 PHE C C 178.433 0.4 1 1368 135 156 PHE CA C 61.400 0.4 1 1369 135 156 PHE CB C 38.095 0.4 1 1370 135 156 PHE N N 123.330 0.4 1 1371 136 157 LEU H H 8.777 0.05 1 1372 136 157 LEU HA H 4.267 0.05 1 1373 136 157 LEU HB2 H 1.656 0.05 1 1374 136 157 LEU HB3 H 1.757 0.05 1 1375 136 157 LEU HD1 H 0.902 0.05 1 1376 136 157 LEU HD2 H 0.950 0.05 1 1377 136 157 LEU C C 178.928 0.4 1 1378 136 157 LEU CA C 58.099 0.4 1 1379 136 157 LEU CB C 41.805 0.4 1 1380 136 157 LEU CD1 C 23.337 0.4 1 1381 136 157 LEU CD2 C 24.733 0.4 1 1382 136 157 LEU N N 117.627 0.4 1 1383 137 158 ASP H H 7.314 0.05 1 1384 137 158 ASP HA H 4.548 0.05 1 1385 137 158 ASP HB2 H 2.817 0.05 1 1386 137 158 ASP HB3 H 2.861 0.05 1 1387 137 158 ASP C C 180.175 0.4 1 1388 137 158 ASP CA C 56.270 0.4 1 1389 137 158 ASP CB C 40.458 0.4 1 1390 137 158 ASP N N 118.908 0.4 1 1391 138 159 LEU H H 7.562 0.05 1 1392 138 159 LEU HA H 4.184 0.05 1 1393 138 159 LEU HB2 H 1.815 0.05 1 1394 138 159 LEU HB3 H 1.604 0.05 1 1395 138 159 LEU HD1 H 0.755 0.05 1 1396 138 159 LEU HD2 H 0.759 0.05 1 1397 138 159 LEU HG H 1.583 0.05 1 1398 138 159 LEU C C 177.579 0.4 1 1399 138 159 LEU CA C 54.774 0.4 1 1400 138 159 LEU CB C 42.239 0.4 1 1401 138 159 LEU CD1 C 25.819 0.4 1 1402 138 159 LEU CD2 C 22.896 0.4 1 1403 138 159 LEU CG C 26.151 0.4 1 1404 138 159 LEU N N 118.060 0.4 1 1405 139 160 GLY H H 7.582 0.05 1 1406 139 160 GLY HA2 H 3.723 0.05 1 1407 139 160 GLY HA3 H 4.269 0.05 1 1408 139 160 GLY C C 176.702 0.4 1 1409 139 160 GLY CA C 45.301 0.4 1 1410 139 160 GLY N N 103.999 0.4 1 1411 140 161 MET H H 7.417 0.05 1 1412 140 161 MET HA H 4.106 0.05 1 1413 140 161 MET HB2 H 1.623 0.05 1 1414 140 161 MET HB3 H 1.796 0.05 1 1415 140 161 MET HE H 1.438 0.05 1 1416 140 161 MET HG2 H 2.290 0.05 1 1417 140 161 MET HG3 H 2.349 0.05 1 1418 140 161 MET C C 174.789 0.4 1 1419 140 161 MET CA C 56.183 0.4 1 1420 140 161 MET CB C 34.233 0.4 1 1421 140 161 MET CG C 31.934 0.4 1 1422 140 161 MET N N 119.651 0.4 1 1423 141 162 ASP H H 7.789 0.05 1 1424 141 162 ASP HA H 4.754 0.05 1 1425 141 162 ASP HB2 H 2.705 0.05 1 1426 141 162 ASP HB3 H 3.179 0.05 1 1427 141 162 ASP C C 173.623 0.4 1 1428 141 162 ASP CA C 52.402 0.4 1 1429 141 162 ASP CB C 42.850 0.4 1 1430 141 162 ASP N N 124.360 0.4 1 1431 142 163 SER H H 8.679 0.05 1 1432 142 163 SER HA H 4.275 0.05 1 1433 142 163 SER HB2 H 4.004 0.05 1 1434 142 163 SER HB3 H 4.004 0.05 1 1435 142 163 SER CA C 61.593 0.4 1 1436 142 163 SER CB C 62.824 0.4 1 1437 142 163 SER N N 113.586 0.4 1 1438 143 164 VAL H H 8.157 0.05 1 1439 143 164 VAL HA H 3.831 0.05 1 1440 143 164 VAL HB H 2.352 0.05 1 1441 143 164 VAL HG1 H 1.006 0.05 1 1442 143 164 VAL HG2 H 1.066 0.05 1 1443 143 164 VAL C C 177.163 0.4 1 1444 143 164 VAL CA C 66.540 0.4 1 1445 143 164 VAL CB C 31.698 0.4 1 1446 143 164 VAL CG1 C 22.406 0.4 1 1447 143 164 VAL CG2 C 21.117 0.4 1 1448 143 164 VAL N N 125.423 0.4 1 1449 144 165 THR H H 8.745 0.05 1 1450 144 165 THR HA H 4.079 0.05 1 1451 144 165 THR HB H 4.086 0.05 1 1452 144 165 THR HG2 H 1.252 0.05 1 1453 144 165 THR C C 179.283 0.4 1 1454 144 165 THR CA C 65.890 0.4 1 1455 144 165 THR CB C 68.015 0.4 1 1456 144 165 THR CG2 C 22.983 0.4 1 1457 144 165 THR N N 117.625 0.4 1 1458 145 166 GLY H H 8.996 0.05 1 1459 145 166 GLY HA2 H 3.910 0.05 1 1460 145 166 GLY HA3 H 4.086 0.05 1 1461 145 166 GLY C C 177.763 0.4 1 1462 145 166 GLY CA C 48.237 0.4 1 1463 145 166 GLY N N 109.969 0.4 1 1464 146 167 THR H H 7.930 0.05 1 1465 146 167 THR HA H 4.008 0.05 1 1466 146 167 THR HB H 4.453 0.05 1 1467 146 167 THR HG2 H 1.275 0.05 1 1468 146 167 THR C C 175.452 0.4 1 1469 146 167 THR CA C 66.853 0.4 1 1470 146 167 THR CB C 68.623 0.4 1 1471 146 167 THR CG2 C 20.754 0.4 1 1472 146 167 THR N N 118.606 0.4 1 1473 147 168 GLN H H 7.779 0.05 1 1474 147 168 GLN HA H 4.081 0.05 1 1475 147 168 GLN HB2 H 2.345 0.05 1 1476 147 168 GLN HB3 H 2.338 0.05 1 1477 147 168 GLN HG2 H 2.508 0.05 1 1478 147 168 GLN HG3 H 2.510 0.05 1 1479 147 168 GLN C C 176.984 0.4 1 1480 147 168 GLN CA C 59.092 0.4 1 1481 147 168 GLN CB C 28.406 0.4 1 1482 147 168 GLN CG C 33.186 0.4 1 1483 147 168 GLN N N 121.818 0.4 1 1484 148 169 TRP H H 9.096 0.05 1 1485 148 169 TRP HA H 4.544 0.05 1 1486 148 169 TRP HB2 H 3.101 0.05 1 1487 148 169 TRP HB3 H 3.355 0.05 1 1488 148 169 TRP HD1 H 7.297 0.05 1 1489 148 169 TRP HE1 H 9.977 0.05 1 1490 148 169 TRP HE3 H 8.295 0.05 1 1491 148 169 TRP HZ2 H 7.256 0.05 1 1492 148 169 TRP HZ3 H 6.917 0.05 1 1493 148 169 TRP C C 179.301 0.4 1 1494 148 169 TRP CA C 59.421 0.4 1 1495 148 169 TRP CB C 29.020 0.4 1 1496 148 169 TRP N N 122.465 0.4 1 1497 148 169 TRP NE1 N 128.495 0.4 1 1498 149 170 MET H H 8.563 0.05 1 1499 149 170 MET HA H 4.080 0.05 1 1500 149 170 MET HB2 H 2.169 0.05 1 1501 149 170 MET HB3 H 2.169 0.05 1 1502 149 170 MET HE H 1.248 0.05 1 1503 149 170 MET HG2 H 2.532 0.05 1 1504 149 170 MET HG3 H 2.943 0.05 1 1505 149 170 MET C C 178.747 0.4 1 1506 149 170 MET CA C 57.044 0.4 1 1507 149 170 MET CB C 33.224 0.4 1 1508 149 170 MET CE C 19.407 0.4 1 1509 149 170 MET CG C 33.116 0.4 1 1510 149 170 MET N N 116.024 0.4 1 1511 150 171 ARG H H 7.998 0.05 1 1512 150 171 ARG HA H 4.187 0.05 1 1513 150 171 ARG HB2 H 1.989 0.05 1 1514 150 171 ARG HB3 H 1.989 0.05 1 1515 150 171 ARG HD2 H 3.236 0.05 1 1516 150 171 ARG HD3 H 3.237 0.05 1 1517 150 171 ARG HG2 H 1.634 0.05 1 1518 150 171 ARG HG3 H 1.634 0.05 1 1519 150 171 ARG C C 179.839 0.4 1 1520 150 171 ARG CA C 59.886 0.4 1 1521 150 171 ARG CB C 29.869 0.4 1 1522 150 171 ARG CD C 43.623 0.4 1 1523 150 171 ARG CG C 27.752 0.4 1 1524 150 171 ARG N N 121.818 0.4 1 1525 151 172 GLY H H 7.811 0.05 1 1526 151 172 GLY HA2 H 3.912 0.05 1 1527 151 172 GLY HA3 H 4.181 0.05 1 1528 151 172 GLY C C 179.512 0.4 1 1529 151 172 GLY CA C 47.318 0.4 1 1530 151 172 GLY N N 107.946 0.4 1 1531 152 173 VAL H H 8.701 0.05 1 1532 152 173 VAL HA H 3.614 0.05 1 1533 152 173 VAL HB H 1.786 0.05 1 1534 152 173 VAL HG1 H 0.803 0.05 1 1535 152 173 VAL HG2 H 0.249 0.05 1 1536 152 173 VAL C C 176.912 0.4 1 1537 152 173 VAL CA C 67.079 0.4 1 1538 152 173 VAL CB C 32.061 0.4 1 1539 152 173 VAL CG1 C 22.128 0.4 1 1540 152 173 VAL CG2 C 22.047 0.4 1 1541 152 173 VAL N N 124.990 0.4 1 1542 153 174 SER H H 8.436 0.05 1 1543 153 174 SER HA H 4.171 0.05 1 1544 153 174 SER HB2 H 4.097 0.05 1 1545 153 174 SER HB3 H 4.097 0.05 1 1546 153 174 SER C C 177.778 0.4 1 1547 153 174 SER CA C 62.714 0.4 1 1548 153 174 SER CB C 63.425 0.4 1 1549 153 174 SER N N 115.771 0.4 1 1550 154 175 ARG H H 7.639 0.05 1 1551 154 175 ARG HA H 4.093 0.05 1 1552 154 175 ARG HB2 H 1.629 0.05 1 1553 154 175 ARG HB3 H 1.977 0.05 1 1554 154 175 ARG HD2 H 3.244 0.05 1 1555 154 175 ARG HD3 H 3.244 0.05 1 1556 154 175 ARG C C 176.391 0.4 1 1557 154 175 ARG CA C 58.147 0.4 1 1558 154 175 ARG CB C 29.858 0.4 1 1559 154 175 ARG CD C 43.508 0.4 1 1560 154 175 ARG CG C 27.213 0.4 1 1561 154 175 ARG N N 119.765 0.4 1 1562 155 176 HIS H H 8.301 0.05 1 1563 155 176 HIS HA H 3.914 0.05 1 1564 155 176 HIS HB2 H 2.445 0.05 1 1565 155 176 HIS HB3 H 2.992 0.05 1 1566 155 176 HIS C C 178.947 0.4 1 1567 155 176 HIS CA C 60.090 0.4 1 1568 155 176 HIS CB C 29.880 0.4 1 1569 155 176 HIS N N 118.443 0.4 1 1570 156 177 PHE H H 7.631 0.05 1 1571 156 177 PHE HA H 4.363 0.05 1 1572 156 177 PHE HB2 H 3.262 0.05 1 1573 156 177 PHE HB3 H 2.358 0.05 1 1574 156 177 PHE HD1 H 7.277 0.05 1 1575 156 177 PHE HD2 H 7.277 0.05 1 1576 156 177 PHE HE1 H 7.273 0.05 1 1577 156 177 PHE HE2 H 7.273 0.05 1 1578 156 177 PHE C C 177.041 0.4 1 1579 156 177 PHE CA C 58.257 0.4 1 1580 156 177 PHE CB C 40.067 0.4 1 1581 156 177 PHE N N 111.821 0.4 1 1582 157 178 SER H H 7.771 0.05 1 1583 157 178 SER HA H 4.077 0.05 1 1584 157 178 SER HB2 H 3.913 0.05 1 1585 157 178 SER HB3 H 3.913 0.05 1 1586 157 178 SER C C 173.688 0.4 1 1587 157 178 SER CA C 58.823 0.4 1 1588 157 178 SER CB C 61.279 0.4 1 1589 157 178 SER N N 115.624 0.4 1 1590 158 179 ILE H H 8.024 0.05 1 1591 158 179 ILE HA H 4.735 0.05 1 1592 158 179 ILE HB H 1.728 0.05 1 1593 158 179 ILE HD1 H 0.641 0.05 1 1594 158 179 ILE HG12 H 0.980 0.05 1 1595 158 179 ILE HG13 H 1.165 0.05 1 1596 158 179 ILE HG2 H 0.727 0.05 1 1597 158 179 ILE C C 174.212 0.4 1 1598 158 179 ILE CA C 58.990 0.4 1 1599 158 179 ILE CB C 41.998 0.4 1 1600 158 179 ILE CD1 C 15.412 0.4 1 1601 158 179 ILE CG2 C 16.935 0.4 1 1602 158 179 ILE N N 111.468 0.4 1 1603 159 180 GLN H H 8.634 0.05 1 1604 159 180 GLN HA H 4.547 0.05 1 1605 159 180 GLN HB2 H 1.891 0.05 1 1606 159 180 GLN HB3 H 1.891 0.05 1 1607 159 180 GLN HG2 H 2.264 0.05 1 1608 159 180 GLN HG3 H 2.264 0.05 1 1609 159 180 GLN C C 174.420 0.4 1 1610 159 180 GLN CA C 55.055 0.4 1 1611 159 180 GLN CB C 29.186 0.4 1 1612 159 180 GLN CG C 33.535 0.4 1 1613 159 180 GLN N N 120.065 0.4 1 1614 160 181 LEU H H 7.989 0.05 1 1615 160 181 LEU HA H 4.447 0.05 1 1616 160 181 LEU HB2 H 1.414 0.05 1 1617 160 181 LEU HB3 H 1.302 0.05 1 1618 160 181 LEU HD1 H 0.637 0.05 1 1619 160 181 LEU HD2 H 0.672 0.05 1 1620 160 181 LEU HG H 1.372 0.05 1 1621 160 181 LEU C C 174.910 0.4 1 1622 160 181 LEU CA C 53.935 0.4 1 1623 160 181 LEU CB C 44.475 0.4 1 1624 160 181 LEU CD1 C 24.408 0.4 1 1625 160 181 LEU CD2 C 25.319 0.4 1 1626 160 181 LEU N N 126.375 0.4 1 1627 161 182 ALA H H 8.576 0.05 1 1628 161 182 ALA HA H 4.351 0.05 1 1629 161 182 ALA HB H 1.569 0.05 1 1630 161 182 ALA C C 174.999 0.4 1 1631 161 182 ALA CA C 51.696 0.4 1 1632 161 182 ALA CB C 20.503 0.4 1 1633 161 182 ALA N N 126.543 0.4 1 1634 162 183 ALA H H 8.576 0.05 1 1635 162 183 ALA HA H 3.946 0.05 1 1636 162 183 ALA HB H 1.528 0.05 1 1637 162 183 ALA C C 177.745 0.4 1 1638 162 183 ALA CA C 55.137 0.4 1 1639 162 183 ALA CB C 19.218 0.4 1 1640 162 183 ALA N N 121.282 0.4 1 1641 163 184 ASP H H 7.931 0.05 1 1642 163 184 ASP HA H 4.545 0.05 1 1643 163 184 ASP HB2 H 2.664 0.05 1 1644 163 184 ASP HB3 H 3.073 0.05 1 1645 163 184 ASP C C 177.981 0.4 1 1646 163 184 ASP CA C 53.377 0.4 1 1647 163 184 ASP CB C 39.373 0.4 1 1648 163 184 ASP N N 111.265 0.4 1 1649 164 185 ALA H H 8.234 0.05 1 1650 164 185 ALA HA H 4.337 0.05 1 1651 164 185 ALA HB H 1.860 0.05 1 1652 164 185 ALA C C 177.802 0.4 1 1653 164 185 ALA CA C 55.894 0.4 1 1654 164 185 ALA CB C 19.261 0.4 1 1655 164 185 ALA N N 124.809 0.4 1 1656 165 186 ILE H H 6.848 0.05 1 1657 165 186 ILE HA H 4.245 0.05 1 1658 165 186 ILE HB H 1.888 0.05 1 1659 165 186 ILE HD1 H 0.554 0.05 1 1660 165 186 ILE HG12 H 0.981 0.05 1 1661 165 186 ILE HG13 H 0.982 0.05 1 1662 165 186 ILE HG2 H 0.800 0.05 1 1663 165 186 ILE C C 178.561 0.4 1 1664 165 186 ILE CA C 63.278 0.4 1 1665 165 186 ILE CB C 37.980 0.4 1 1666 165 186 ILE CD1 C 15.086 0.4 1 1667 165 186 ILE CG1 C 25.394 0.4 1 1668 165 186 ILE CG2 C 18.113 0.4 1 1669 165 186 ILE N N 105.432 0.4 1 1670 166 187 TYR H H 7.555 0.05 1 1671 166 187 TYR HA H 4.564 0.05 1 1672 166 187 TYR HB2 H 2.923 0.05 1 1673 166 187 TYR HB3 H 3.151 0.05 1 1674 166 187 TYR HD1 H 7.107 0.05 1 1675 166 187 TYR HD2 H 7.107 0.05 1 1676 166 187 TYR C C 175.070 0.4 1 1677 166 187 TYR CA C 58.331 0.4 1 1678 166 187 TYR CB C 38.242 0.4 1 1679 166 187 TYR N N 117.601 0.4 1 1680 167 188 THR H H 7.467 0.05 1 1681 167 188 THR HA H 3.540 0.05 1 1682 167 188 THR HB H 2.951 0.05 1 1683 167 188 THR HG2 H -0.173 0.05 1 1684 167 188 THR C C 177.101 0.4 1 1685 167 188 THR CA C 65.021 0.4 1 1686 167 188 THR CB C 69.262 0.4 1 1687 167 188 THR CG2 C 20.617 0.4 1 1688 167 188 THR N N 117.847 0.4 1 1689 168 189 TRP H H 8.033 0.05 1 1690 168 189 TRP HA H 4.918 0.05 1 1691 168 189 TRP HB2 H 2.827 0.05 1 1692 168 189 TRP HB3 H 2.976 0.05 1 1693 168 189 TRP HD1 H 7.014 0.05 1 1694 168 189 TRP HE1 H 9.899 0.05 1 1695 168 189 TRP HZ2 H 7.275 0.05 1 1696 168 189 TRP HZ3 H 7.117 0.05 1 1697 168 189 TRP C C 173.860 0.4 1 1698 168 189 TRP CA C 57.081 0.4 1 1699 168 189 TRP CB C 31.383 0.4 1 1700 168 189 TRP N N 122.528 0.4 1 1701 168 189 TRP NE1 N 128.604 0.4 1 1702 169 190 PRO HA H 5.044 0.05 1 1703 169 190 PRO HB2 H 2.071 0.05 1 1704 169 190 PRO HB3 H 2.350 0.05 1 1705 169 190 PRO HD2 H 3.633 0.05 1 1706 169 190 PRO HD3 H 3.354 0.05 1 1707 169 190 PRO HG2 H 1.813 0.05 1 1708 169 190 PRO HG3 H 1.813 0.05 1 1709 169 190 PRO CA C 65.316 0.4 1 1710 169 190 PRO CB C 32.882 0.4 1 1711 169 190 PRO CG C 26.868 0.4 1 1712 170 191 THR H H 7.147 0.05 1 1713 170 191 THR HA H 4.394 0.05 1 1714 170 191 THR HB H 4.369 0.05 1 1715 170 191 THR HG2 H 0.886 0.05 1 1716 170 191 THR C C 176.545 0.4 1 1717 170 191 THR CA C 57.840 0.4 1 1718 170 191 THR CB C 73.167 0.4 1 1719 170 191 THR CG2 C 19.500 0.4 1 1720 170 191 THR N N 108.061 0.4 1 1721 171 192 LEU H H 8.691 0.05 1 1722 171 192 LEU HA H 4.098 0.05 1 1723 171 192 LEU HB2 H 1.616 0.05 1 1724 171 192 LEU HB3 H 1.886 0.05 1 1725 171 192 LEU HD1 H 0.888 0.05 1 1726 171 192 LEU HD2 H 1.070 0.05 1 1727 171 192 LEU CA C 59.410 0.4 1 1728 171 192 LEU CB C 42.670 0.4 1 1729 171 192 LEU N N 122.990 0.4 1 1730 172 193 LYS H H 8.356 0.05 1 1731 172 193 LYS HA H 3.950 0.05 1 1732 172 193 LYS HB2 H 1.805 0.05 1 1733 172 193 LYS HB3 H 1.805 0.05 1 1734 172 193 LYS HD2 H 1.621 0.05 1 1735 172 193 LYS HD3 H 1.619 0.05 1 1736 172 193 LYS HG2 H 1.348 0.05 1 1737 172 193 LYS HG3 H 1.353 0.05 1 1738 172 193 LYS C C 178.450 0.4 1 1739 172 193 LYS CA C 59.322 0.4 1 1740 172 193 LYS CB C 32.911 0.4 1 1741 172 193 LYS N N 117.205 0.4 1 1742 173 194 SER H H 7.853 0.05 1 1743 173 194 SER HA H 4.271 0.05 1 1744 173 194 SER HB2 H 4.075 0.05 1 1745 173 194 SER HB3 H 4.091 0.05 1 1746 173 194 SER C C 177.788 0.4 1 1747 173 194 SER CA C 61.302 0.4 1 1748 173 194 SER CB C 63.575 0.4 1 1749 173 194 SER N N 113.500 0.4 1 1750 174 195 LEU H H 8.882 0.05 1 1751 174 195 LEU HA H 4.093 0.05 1 1752 174 195 LEU HB2 H 2.057 0.05 1 1753 174 195 LEU HB3 H 2.334 0.05 1 1754 174 195 LEU HD1 H 0.694 0.05 1 1755 174 195 LEU HD2 H 0.887 0.05 1 1756 174 195 LEU HG H 1.428 0.05 1 1757 174 195 LEU C C 178.095 0.4 1 1758 174 195 LEU CA C 57.798 0.4 1 1759 174 195 LEU CB C 41.086 0.4 1 1760 174 195 LEU N N 124.589 0.4 1 1761 175 196 ALA H H 8.690 0.05 1 1762 175 196 ALA HA H 3.658 0.05 1 1763 175 196 ALA HB H 1.438 0.05 1 1764 175 196 ALA C C 178.332 0.4 1 1765 175 196 ALA CA C 55.597 0.4 1 1766 175 196 ALA CB C 18.312 0.4 1 1767 175 196 ALA N N 121.008 0.4 1 1768 176 197 ASP H H 7.918 0.05 1 1769 176 197 ASP HA H 4.273 0.05 1 1770 176 197 ASP HB2 H 2.596 0.05 1 1771 176 197 ASP HB3 H 2.896 0.05 1 1772 176 197 ASP C C 179.310 0.4 1 1773 176 197 ASP CA C 57.035 0.4 1 1774 176 197 ASP CB C 39.748 0.4 1 1775 176 197 ASP N N 117.189 0.4 1 1776 177 198 GLU H H 7.250 0.05 1 1777 177 198 GLU HA H 4.105 0.05 1 1778 177 198 GLU C C 178.499 0.4 1 1779 177 198 GLU CA C 58.147 0.4 1 1780 177 198 GLU CB C 27.200 0.4 1 1781 177 198 GLU N N 122.750 0.4 1 1782 178 199 VAL H H 8.644 0.05 1 1783 178 199 VAL HA H 2.929 0.05 1 1784 178 199 VAL HB H 1.736 0.05 1 1785 178 199 VAL HG1 H 0.592 0.05 1 1786 178 199 VAL HG2 H -0.024 0.05 1 1787 178 199 VAL C C 177.950 0.4 1 1788 178 199 VAL CA C 67.253 0.4 1 1789 178 199 VAL CB C 30.571 0.4 1 1790 178 199 VAL CG1 C 23.059 0.4 1 1791 178 199 VAL CG2 C 21.146 0.4 1 1792 178 199 VAL N N 120.679 0.4 1 1793 179 200 ASP H H 8.167 0.05 1 1794 179 200 ASP HA H 3.966 0.05 1 1795 179 200 ASP HB2 H 2.539 0.05 1 1796 179 200 ASP HB3 H 2.701 0.05 1 1797 179 200 ASP C C 177.013 0.4 1 1798 179 200 ASP CA C 57.958 0.4 1 1799 179 200 ASP CB C 42.919 0.4 1 1800 179 200 ASP N N 117.695 0.4 1 1801 180 201 ARG H H 7.655 0.05 1 1802 180 201 ARG HA H 3.731 0.05 1 1803 180 201 ARG HB2 H 1.892 0.05 1 1804 180 201 ARG HB3 H 1.892 0.05 1 1805 180 201 ARG C C 177.237 0.4 1 1806 180 201 ARG CA C 59.905 0.4 1 1807 180 201 ARG CB C 30.871 0.4 1 1808 180 201 ARG CG C 28.083 0.4 1 1809 180 201 ARG N N 118.453 0.4 1 1810 181 202 ARG H H 8.117 0.05 1 1811 181 202 ARG HA H 3.894 0.05 1 1812 181 202 ARG HB2 H 1.721 0.05 1 1813 181 202 ARG HB3 H 1.890 0.05 1 1814 181 202 ARG HD2 H 3.315 0.05 1 1815 181 202 ARG HD3 H 3.315 0.05 1 1816 181 202 ARG C C 179.503 0.4 1 1817 181 202 ARG CA C 59.360 0.4 1 1818 181 202 ARG CB C 30.133 0.4 1 1819 181 202 ARG CG C 28.174 0.4 1 1820 181 202 ARG N N 117.601 0.4 1 1821 182 203 VAL H H 8.850 0.05 1 1822 182 203 VAL HA H 3.453 0.05 1 1823 182 203 VAL HB H 2.100 0.05 1 1824 182 203 VAL HG1 H 0.848 0.05 1 1825 182 203 VAL HG2 H 0.859 0.05 1 1826 182 203 VAL C C 179.038 0.4 1 1827 182 203 VAL CA C 66.582 0.4 1 1828 182 203 VAL CB C 31.569 0.4 1 1829 182 203 VAL CG1 C 22.025 0.4 1 1830 182 203 VAL CG2 C 22.800 0.4 1 1831 182 203 VAL N N 121.344 0.4 1 1832 183 204 GLN H H 8.112 0.05 1 1833 183 204 GLN HA H 3.995 0.05 1 1834 183 204 GLN HB2 H 2.067 0.05 1 1835 183 204 GLN HB3 H 1.719 0.05 1 1836 183 204 GLN HG2 H 2.373 0.05 1 1837 183 204 GLN HG3 H 2.373 0.05 1 1838 183 204 GLN C C 178.523 0.4 1 1839 183 204 GLN CA C 58.408 0.4 1 1840 183 204 GLN CB C 28.638 0.4 1 1841 183 204 GLN N N 117.900 0.4 1 stop_ save_