data_26887 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H 13C 15N chemical shift assignments of Mycobacterial Heparin-Binding Hemagglutinin ; _BMRB_accession_number 26887 _BMRB_flat_file_name bmr26887.str _Entry_type original _Submission_date 2016-09-06 _Accession_date 2016-09-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Deli Irene . . 2 Tai Tzu-Jui . . 3 Lain Shih-Han . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 498 "13C chemical shifts" 373 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26888 'HBHA and Heparin' stop_ _Original_release_date 2016-09-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; alpha-Glycosylation by D-glucosamine-derived donors: synthesis of heparosan and heparin analogues that interact with mycobacterial heparin-binding hemagglutinin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22587381 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zulueta Medel M. . 2 Lin Shu-Yi . . 3 Lin Ya-Ting . . 4 Huang Ching-Jui . . 5 Wang Chun-Chih . . 6 Ku Chiao-Chu . . 7 Shi Zhonghao . . 8 Chyan Chia-Lin . . 9 Irene Deli . . 10 Lim Liang-Hin . . 11 Tsai Tsung-I . . 12 Hu Yu-Peng . . 13 Arco Susan D. . 14 Wong Chi-Huey . . 15 Hung Shang-Cheng . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 134 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8988 _Page_last 8995 _Year 2012 _Details . loop_ _Keyword Hemagglutinin NMR heparin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HBHA110-199 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HBHA110-199 $HBHA110-199 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_HBHA110-199 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HBHA110-199 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; RSQQSFEEVSARAEGYVDQA VELTQEALGTVASQTRAVGE RAAKLVGIELPKKAAPAKKA APAKKAAPAKKAAAKKAPAK KAAAKKVTQK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 110 ARG 2 111 SER 3 112 GLN 4 113 GLN 5 114 SER 6 115 PHE 7 116 GLU 8 117 GLU 9 118 VAL 10 119 SER 11 120 ALA 12 121 ARG 13 122 ALA 14 123 GLU 15 124 GLY 16 125 TYR 17 126 VAL 18 127 ASP 19 128 GLN 20 129 ALA 21 130 VAL 22 131 GLU 23 132 LEU 24 133 THR 25 134 GLN 26 135 GLU 27 136 ALA 28 137 LEU 29 138 GLY 30 139 THR 31 140 VAL 32 141 ALA 33 142 SER 34 143 GLN 35 144 THR 36 145 ARG 37 146 ALA 38 147 VAL 39 148 GLY 40 149 GLU 41 150 ARG 42 151 ALA 43 152 ALA 44 153 LYS 45 154 LEU 46 155 VAL 47 156 GLY 48 157 ILE 49 158 GLU 50 159 LEU 51 160 PRO 52 161 LYS 53 162 LYS 54 163 ALA 55 164 ALA 56 165 PRO 57 166 ALA 58 167 LYS 59 168 LYS 60 169 ALA 61 170 ALA 62 171 PRO 63 172 ALA 64 173 LYS 65 174 LYS 66 175 ALA 67 176 ALA 68 177 PRO 69 178 ALA 70 179 LYS 71 180 LYS 72 181 ALA 73 182 ALA 74 183 ALA 75 184 LYS 76 185 LYS 77 186 ALA 78 187 PRO 79 188 ALA 80 189 LYS 81 190 LYS 82 191 ALA 83 192 ALA 84 193 ALA 85 194 LYS 86 195 LYS 87 196 VAL 88 197 THR 89 198 GLN 90 199 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HBHA110-199 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $HBHA110-199 'recombinant technology' . Escherichia coli BL21(DE3) pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HBHA110-199 300 uM 200 400 '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Saveframe_category software _Name AURELIA _Version . loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 278 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNCO' 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 HBHA110-199 _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 1 111 2 SER H H 8.434 0.010 1 2 111 2 SER HA H 4.375 0.010 1 3 111 2 SER HB2 H 3.842 0.010 2 4 111 2 SER HB3 H 3.842 0.010 2 5 111 2 SER C C 176.527 0.050 1 6 111 2 SER CA C 58.362 0.050 1 7 111 2 SER CB C 63.532 0.050 1 8 111 2 SER N N 117.085 0.050 1 9 112 3 GLN H H 8.528 0.010 1 10 112 3 GLN HA H 4.296 0.010 1 11 112 3 GLN HB2 H 2.097 0.010 2 12 112 3 GLN HB3 H 1.982 0.010 2 13 112 3 GLN HG2 H 2.352 0.010 2 14 112 3 GLN HG3 H 2.352 0.010 2 15 112 3 GLN C C 176.019 0.050 1 16 112 3 GLN CA C 56.021 0.050 1 17 112 3 GLN CB C 29.184 0.050 1 18 112 3 GLN CG C 33.700 0.050 1 19 112 3 GLN N N 122.299 0.050 1 20 113 4 GLN H H 8.422 0.010 1 21 113 4 GLN HA H 4.272 0.010 1 22 113 4 GLN HB2 H 1.985 0.010 2 23 113 4 GLN HB3 H 1.890 0.010 2 24 113 4 GLN HG2 H 2.330 0.010 2 25 113 4 GLN HG3 H 2.330 0.010 2 26 113 4 GLN C C 175.960 0.050 1 27 113 4 GLN CA C 56.018 0.050 1 28 113 4 GLN CB C 29.591 0.050 1 29 113 4 GLN CG C 33.770 0.050 1 30 113 4 GLN N N 121.341 0.050 1 31 114 5 SER H H 8.403 0.010 1 32 114 5 SER HA H 4.385 0.010 1 33 114 5 SER HB2 H 3.806 0.010 2 34 114 5 SER HB3 H 3.806 0.010 2 35 114 5 SER C C 174.293 0.050 1 36 114 5 SER CA C 58.140 0.050 1 37 114 5 SER CB C 63.733 0.050 1 38 114 5 SER N N 117.348 0.050 1 39 115 6 PHE H H 8.398 0.010 1 40 115 6 PHE HA H 4.554 0.010 1 41 115 6 PHE HB2 H 3.113 0.010 2 42 115 6 PHE HB3 H 3.024 0.010 2 43 115 6 PHE C C 175.977 0.050 1 44 115 6 PHE CA C 58.297 0.050 1 45 115 6 PHE CB C 39.413 0.050 1 46 115 6 PHE N N 122.193 0.050 1 47 116 7 GLU H H 8.361 0.010 1 48 116 7 GLU HA H 4.157 0.010 1 49 116 7 GLU HB2 H 1.957 0.010 2 50 116 7 GLU HB3 H 1.884 0.010 2 51 116 7 GLU HG2 H 2.260 0.010 2 52 116 7 GLU HG3 H 2.200 0.010 2 53 116 7 GLU C C 176.428 0.050 1 54 116 7 GLU CA C 56.775 0.050 1 55 116 7 GLU CB C 30.073 0.050 1 56 116 7 GLU CG C 36.100 0.050 1 57 116 7 GLU N N 122.008 0.050 1 58 117 8 GLU H H 8.347 0.010 1 59 117 8 GLU HA H 4.204 0.010 1 60 117 8 GLU HB2 H 1.982 0.010 2 61 117 8 GLU HB3 H 1.982 0.010 2 62 117 8 GLU HG2 H 2.259 0.010 2 63 117 8 GLU HG3 H 2.259 0.010 2 64 117 8 GLU C C 176.904 0.050 1 65 117 8 GLU CA C 56.758 0.050 1 66 117 8 GLU CB C 29.810 0.050 1 67 117 8 GLU CG C 36.100 0.050 1 68 117 8 GLU N N 122.371 0.050 1 69 118 9 VAL H H 8.313 0.010 1 70 118 9 VAL HA H 3.982 0.010 1 71 118 9 VAL HB H 2.043 0.010 1 72 118 9 VAL HG1 H 0.918 0.010 2 73 118 9 VAL HG2 H 0.918 0.010 2 74 118 9 VAL C C 176.796 0.050 1 75 118 9 VAL CA C 63.008 0.050 1 76 118 9 VAL CB C 32.465 0.050 1 77 118 9 VAL CG1 C 20.715 0.050 1 78 118 9 VAL CG2 C 20.715 0.050 1 79 118 9 VAL N N 121.719 0.050 1 80 119 10 SER H H 8.385 0.010 1 81 119 10 SER HA H 4.334 0.010 1 82 119 10 SER HB2 H 3.781 0.010 2 83 119 10 SER HB3 H 3.781 0.010 2 84 119 10 SER C C 174.443 0.050 1 85 119 10 SER CA C 58.731 0.050 1 86 119 10 SER CB C 63.522 0.050 1 87 119 10 SER N N 119.124 0.050 1 88 120 11 ALA H H 8.263 0.010 1 89 120 11 ALA HA H 4.227 0.010 1 90 120 11 ALA HB H 1.340 0.010 1 91 120 11 ALA C C 177.799 0.050 1 92 120 11 ALA CA C 52.558 0.050 1 93 120 11 ALA CB C 18.935 0.050 1 94 120 11 ALA N N 125.885 0.050 1 95 121 12 ARG H H 8.176 0.010 1 96 121 12 ARG HA H 4.202 0.010 1 97 121 12 ARG HB2 H 1.743 0.010 2 98 121 12 ARG HB3 H 1.743 0.010 2 99 121 12 ARG HG2 H 1.560 0.010 2 100 121 12 ARG HG3 H 1.560 0.010 2 101 121 12 ARG HD2 H 3.020 0.010 2 102 121 12 ARG HD3 H 3.020 0.010 2 103 121 12 ARG C C 176.228 0.050 1 104 121 12 ARG CA C 56.021 0.050 1 105 121 12 ARG CB C 30.745 0.050 1 106 121 12 ARG CG C 26.773 0.050 1 107 121 12 ARG CD C 43.154 0.050 1 108 121 12 ARG N N 120.180 0.050 1 109 122 13 ALA H H 8.372 0.010 1 110 122 13 ALA HA H 4.249 0.010 1 111 122 13 ALA HB H 1.373 0.010 1 112 122 13 ALA C C 177.902 0.050 1 113 122 13 ALA CA C 52.483 0.050 1 114 122 13 ALA CB C 18.967 0.050 1 115 122 13 ALA N N 125.776 0.050 1 116 123 14 GLU H H 8.524 0.010 1 117 123 14 GLU HA H 4.202 0.010 1 118 123 14 GLU HB2 H 1.951 0.010 2 119 123 14 GLU HB3 H 2.002 0.010 2 120 123 14 GLU HG2 H 2.256 0.010 2 121 123 14 GLU HG3 H 2.256 0.010 2 122 123 14 GLU C C 177.164 0.050 1 123 123 14 GLU CA C 56.724 0.050 1 124 123 14 GLU CB C 29.975 0.050 1 125 123 14 GLU CG C 36.100 0.050 1 126 123 14 GLU N N 120.545 0.050 1 127 124 15 GLY H H 8.503 0.010 1 128 124 15 GLY HA2 H 3.923 0.010 2 129 124 15 GLY HA3 H 3.849 0.010 2 130 124 15 GLY C C 173.691 0.050 1 131 124 15 GLY CA C 45.000 0.050 1 132 124 15 GLY N N 110.297 0.050 1 133 125 16 TYR H H 8.008 0.010 1 134 125 16 TYR HA H 4.440 0.010 1 135 125 16 TYR HB2 H 3.002 0.010 2 136 125 16 TYR HB3 H 2.908 0.010 2 137 125 16 TYR C C 175.543 0.050 1 138 125 16 TYR CA C 58.373 0.050 1 139 125 16 TYR CB C 38.872 0.050 1 140 125 16 TYR N N 120.771 0.050 1 141 126 17 VAL H H 7.956 0.010 1 142 126 17 VAL HA H 3.959 0.010 1 143 126 17 VAL HB H 1.879 0.010 1 144 126 17 VAL HG1 H 0.833 0.010 2 145 126 17 VAL HG2 H 0.813 0.010 2 146 126 17 VAL C C 174.907 0.050 1 147 126 17 VAL CA C 61.627 0.050 1 148 126 17 VAL CB C 33.445 0.050 1 149 126 17 VAL CG1 C 20.415 0.050 1 150 126 17 VAL CG2 C 20.915 0.050 1 151 126 17 VAL N N 124.618 0.050 1 152 127 18 ASP H H 8.386 0.010 1 153 127 18 ASP HA H 4.459 0.010 1 154 127 18 ASP HB2 H 2.703 0.010 2 155 127 18 ASP HB3 H 2.562 0.010 2 156 127 18 ASP C C 176.196 0.050 1 157 127 18 ASP CA C 54.171 0.050 1 158 127 18 ASP CB C 41.150 0.050 1 159 127 18 ASP N N 124.611 0.050 1 160 128 19 GLN H H 8.383 0.010 1 161 128 19 GLN HA H 4.225 0.010 1 162 128 19 GLN HB2 H 2.087 0.010 2 163 128 19 GLN HB3 H 1.929 0.010 2 164 128 19 GLN HG2 H 2.350 0.010 2 165 128 19 GLN HG3 H 2.350 0.010 2 166 128 19 GLN C C 175.616 0.050 1 167 128 19 GLN CA C 55.901 0.050 1 168 128 19 GLN CB C 29.380 0.050 1 169 128 19 GLN CG C 33.500 0.050 1 170 128 19 GLN N N 121.954 0.050 1 171 129 20 ALA H H 8.449 0.010 1 172 129 20 ALA HA H 4.273 0.010 1 173 129 20 ALA HB H 1.361 0.010 1 174 129 20 ALA C C 178.027 0.050 1 175 129 20 ALA CA C 52.732 0.050 1 176 129 20 ALA CB C 18.960 0.050 1 177 129 20 ALA N N 125.406 0.050 1 178 130 21 VAL H H 8.102 0.010 1 179 130 21 VAL HA H 4.014 0.010 1 180 130 21 VAL HB H 2.034 0.010 1 181 130 21 VAL HG1 H 0.914 0.010 2 182 130 21 VAL HG2 H 0.914 0.010 2 183 130 21 VAL C C 176.313 0.050 1 184 130 21 VAL CA C 62.351 0.050 1 185 130 21 VAL CB C 32.773 0.050 1 186 130 21 VAL CG1 C 20.740 0.050 1 187 130 21 VAL CG2 C 20.740 0.050 1 188 130 21 VAL N N 119.810 0.050 1 189 131 22 GLU H H 8.534 0.010 1 190 131 22 GLU HA H 4.250 0.010 1 191 131 22 GLU HB2 H 2.003 0.010 2 192 131 22 GLU HB3 H 1.908 0.010 2 193 131 22 GLU HG2 H 2.261 0.010 2 194 131 22 GLU HG3 H 2.261 0.010 2 195 131 22 GLU C C 176.474 0.050 1 196 131 22 GLU CA C 56.245 0.050 1 197 131 22 GLU CB C 30.169 0.050 1 198 131 22 GLU CG C 36.195 0.050 1 199 131 22 GLU N N 124.798 0.050 1 200 132 23 LEU H H 8.422 0.010 1 201 132 23 LEU HA H 4.378 0.010 1 202 132 23 LEU HB2 H 1.663 0.010 2 203 132 23 LEU HB3 H 1.552 0.010 2 204 132 23 LEU HG H 1.625 0.010 1 205 132 23 LEU HD1 H 0.893 0.010 2 206 132 23 LEU HD2 H 0.835 0.010 2 207 132 23 LEU C C 177.720 0.050 1 208 132 23 LEU CA C 55.096 0.050 1 209 132 23 LEU CB C 42.177 0.050 1 210 132 23 LEU CG C 26.850 0.050 1 211 132 23 LEU CD1 C 24.900 0.050 1 212 132 23 LEU CD2 C 23.250 0.050 1 213 132 23 LEU N N 124.026 0.050 1 214 133 24 THR H H 8.163 0.010 1 215 133 24 THR HA H 4.281 0.010 1 216 133 24 THR HB H 4.269 0.010 1 217 133 24 THR HG2 H 1.190 0.010 1 218 133 24 THR C C 174.632 0.050 1 219 133 24 THR CA C 61.677 0.050 1 220 133 24 THR CB C 69.898 0.050 1 221 133 24 THR CG2 C 21.553 0.050 1 222 133 24 THR N N 115.116 0.050 1 223 134 25 GLN H H 8.540 0.010 1 224 134 25 GLN HA H 4.274 0.010 1 225 134 25 GLN HB2 H 2.094 0.010 2 226 134 25 GLN HB3 H 1.979 0.010 2 227 134 25 GLN HG2 H 2.373 0.010 2 228 134 25 GLN HG3 H 2.373 0.010 2 229 134 25 GLN C C 176.554 0.050 1 230 134 25 GLN CA C 56.247 0.050 1 231 134 25 GLN CB C 29.367 0.050 1 232 134 25 GLN CG C 33.700 0.050 1 233 134 25 GLN N N 122.266 0.050 1 234 135 26 GLU H H 8.543 0.010 1 235 135 26 GLU HA H 4.156 0.010 1 236 135 26 GLU HB2 H 1.964 0.010 2 237 135 26 GLU HB3 H 1.964 0.010 2 238 135 26 GLU HG2 H 2.257 0.010 2 239 135 26 GLU HG3 H 2.257 0.010 2 240 135 26 GLU C C 176.671 0.050 1 241 135 26 GLU CA C 56.942 0.050 1 242 135 26 GLU CB C 30.070 0.050 1 243 135 26 GLU CG C 36.000 0.050 1 244 135 26 GLU N N 122.317 0.050 1 245 136 27 ALA H H 8.343 0.010 1 246 136 27 ALA HA H 4.273 0.010 1 247 136 27 ALA HB H 1.374 0.010 1 248 136 27 ALA C C 178.163 0.050 1 249 136 27 ALA CA C 52.666 0.050 1 250 136 27 ALA CB C 18.948 0.050 1 251 136 27 ALA N N 124.960 0.050 1 252 137 28 LEU H H 8.275 0.010 1 253 137 28 LEU HA H 4.272 0.010 1 254 137 28 LEU HB2 H 1.685 0.010 2 255 137 28 LEU HB3 H 1.552 0.010 2 256 137 28 LEU HG H 1.625 0.010 1 257 137 28 LEU HD1 H 0.893 0.010 2 258 137 28 LEU HD2 H 0.845 0.010 2 259 137 28 LEU C C 178.333 0.050 1 260 137 28 LEU CA C 55.538 0.050 1 261 137 28 LEU CB C 42.242 0.050 1 262 137 28 LEU CG C 26.850 0.050 1 263 137 28 LEU CD1 C 24.900 0.050 1 264 137 28 LEU CD2 C 23.250 0.050 1 265 137 28 LEU N N 121.295 0.050 1 266 138 29 GLY H H 8.402 0.010 1 267 138 29 GLY HA2 H 3.968 0.010 2 268 138 29 GLY HA3 H 3.923 0.010 2 269 138 29 GLY C C 174.448 0.050 1 270 138 29 GLY CA C 45.224 0.050 1 271 138 29 GLY N N 109.120 0.050 1 272 139 30 THR H H 8.071 0.010 1 273 139 30 THR HA H 4.318 0.010 1 274 139 30 THR HB H 4.213 0.010 1 275 139 30 THR HG2 H 1.170 0.010 1 276 139 30 THR C C 174.971 0.050 1 277 139 30 THR CA C 62.085 0.050 1 278 139 30 THR CB C 69.893 0.050 1 279 139 30 THR CG2 C 21.628 0.050 1 280 139 30 THR N N 114.168 0.050 1 281 140 31 VAL H H 8.285 0.010 1 282 140 31 VAL HA H 4.026 0.010 1 283 140 31 VAL HB H 2.037 0.010 1 284 140 31 VAL HG1 H 0.918 0.010 2 285 140 31 VAL HG2 H 0.918 0.010 2 286 140 31 VAL C C 176.580 0.050 1 287 140 31 VAL CA C 62.807 0.050 1 288 140 31 VAL CB C 32.530 0.050 1 289 140 31 VAL CG1 C 20.715 0.050 1 290 140 31 VAL CG2 C 20.715 0.050 1 291 140 31 VAL N N 123.186 0.050 1 292 141 32 ALA H H 8.521 0.010 1 293 141 32 ALA HA H 4.272 0.010 1 294 141 32 ALA HB H 1.377 0.010 1 295 141 32 ALA C C 178.291 0.050 1 296 141 32 ALA CA C 52.987 0.050 1 297 141 32 ALA CB C 18.948 0.050 1 298 141 32 ALA N N 127.448 0.050 1 299 142 33 SER H H 8.318 0.010 1 300 142 33 SER HA H 4.335 0.010 1 301 142 33 SER HB2 H 3.839 0.010 2 302 142 33 SER HB3 H 3.839 0.010 2 303 142 33 SER C C 175.058 0.050 1 304 142 33 SER CA C 58.738 0.050 1 305 142 33 SER CB C 63.575 0.050 1 306 142 33 SER N N 115.044 0.050 1 307 143 34 GLN H H 8.424 0.010 1 308 143 34 GLN HA H 4.365 0.010 1 309 143 34 GLN HB2 H 2.144 0.010 2 310 143 34 GLN HB3 H 2.015 0.010 2 311 143 34 GLN HG2 H 2.390 0.010 2 312 143 34 GLN HG3 H 2.390 0.010 2 313 143 34 GLN C C 176.394 0.050 1 314 143 34 GLN CA C 56.042 0.050 1 315 143 34 GLN CB C 29.354 0.050 1 316 143 34 GLN CG C 33.700 0.050 1 317 143 34 GLN N N 122.341 0.050 1 318 144 35 THR H H 8.228 0.010 1 319 144 35 THR HA H 4.246 0.010 1 320 144 35 THR HB H 4.169 0.010 1 321 144 35 THR HG2 H 1.175 0.010 1 322 144 35 THR C C 174.646 0.050 1 323 144 35 THR CA C 62.372 0.050 1 324 144 35 THR CB C 69.637 0.050 1 325 144 35 THR CG2 C 21.798 0.050 1 326 144 35 THR N N 115.787 0.050 1 327 145 36 ARG H H 8.355 0.010 1 328 145 36 ARG HA H 4.298 0.010 1 329 145 36 ARG HB2 H 1.817 0.010 2 330 145 36 ARG HB3 H 1.764 0.010 2 331 145 36 ARG HG2 H 1.650 0.010 2 332 145 36 ARG HG3 H 1.650 0.010 2 333 145 36 ARG HD2 H 3.175 0.010 2 334 145 36 ARG HD3 H 3.175 0.010 2 335 145 36 ARG C C 176.034 0.050 1 336 145 36 ARG CA C 56.258 0.050 1 337 145 36 ARG CB C 30.777 0.050 1 338 145 36 ARG CG C 27.000 0.050 1 339 145 36 ARG CD C 43.214 0.050 1 340 145 36 ARG N N 124.082 0.050 1 341 146 37 ALA H H 8.436 0.010 1 342 146 37 ALA HA H 4.301 0.010 1 343 146 37 ALA HB H 1.356 0.010 1 344 146 37 ALA C C 178.067 0.050 1 345 146 37 ALA CA C 52.463 0.050 1 346 146 37 ALA CB C 18.956 0.050 1 347 146 37 ALA N N 125.869 0.050 1 348 147 38 VAL H H 8.252 0.010 1 349 147 38 VAL HA H 3.997 0.010 1 350 147 38 VAL HB H 2.059 0.010 1 351 147 38 VAL HG1 H 0.933 0.010 2 352 147 38 VAL HG2 H 0.933 0.010 2 353 147 38 VAL C C 177.171 0.050 1 354 147 38 VAL CA C 62.977 0.050 1 355 147 38 VAL CB C 32.666 0.050 1 356 147 38 VAL CG1 C 20.615 0.050 1 357 147 38 VAL CG2 C 20.615 0.050 1 358 147 38 VAL N N 119.952 0.050 1 359 148 39 GLY H H 8.511 0.010 1 360 148 39 GLY HA2 H 3.945 0.010 2 361 148 39 GLY HA3 H 3.968 0.010 2 362 148 39 GLY C C 174.429 0.050 1 363 148 39 GLY CA C 45.228 0.050 1 364 148 39 GLY N N 112.066 0.050 1 365 149 40 GLU H H 8.291 0.010 1 366 149 40 GLU HA H 4.226 0.010 1 367 149 40 GLU HB2 H 2.022 0.010 2 368 149 40 GLU HB3 H 1.952 0.010 2 369 149 40 GLU HG2 H 2.281 0.010 2 370 149 40 GLU HG3 H 2.210 0.010 2 371 149 40 GLU C C 176.956 0.050 1 372 149 40 GLU CA C 56.719 0.050 1 373 149 40 GLU CB C 30.306 0.050 1 374 149 40 GLU CG C 36.000 0.050 1 375 149 40 GLU N N 121.141 0.050 1 376 150 41 ARG H H 8.413 0.010 1 377 150 41 ARG HA H 4.245 0.010 1 378 150 41 ARG HB2 H 1.836 0.010 2 379 150 41 ARG HB3 H 1.792 0.010 2 380 150 41 ARG HG2 H 1.650 0.010 2 381 150 41 ARG HG3 H 1.650 0.010 2 382 150 41 ARG HD2 H 3.169 0.010 2 383 150 41 ARG HD3 H 3.169 0.010 2 384 150 41 ARG C C 176.416 0.050 1 385 150 41 ARG CA C 56.443 0.050 1 386 150 41 ARG CB C 30.625 0.050 1 387 150 41 ARG CG C 27.190 0.050 1 388 150 41 ARG CD C 43.214 0.050 1 389 150 41 ARG N N 122.088 0.050 1 390 151 42 ALA H H 8.295 0.010 1 391 151 42 ALA HA H 4.226 0.010 1 392 151 42 ALA HB H 1.358 0.010 1 393 151 42 ALA C C 177.783 0.050 1 394 151 42 ALA CA C 52.514 0.050 1 395 151 42 ALA CB C 18.979 0.050 1 396 151 42 ALA N N 124.861 0.050 1 397 152 43 ALA H H 8.278 0.010 1 398 152 43 ALA HA H 4.226 0.010 1 399 152 43 ALA HB H 1.360 0.010 1 400 152 43 ALA C C 177.945 0.050 1 401 152 43 ALA CA C 52.573 0.050 1 402 152 43 ALA CB C 18.928 0.050 1 403 152 43 ALA N N 123.422 0.050 1 404 153 44 LYS H H 8.239 0.010 1 405 153 44 LYS HA H 4.249 0.010 1 406 153 44 LYS HB2 H 1.795 0.010 2 407 153 44 LYS HB3 H 1.729 0.010 2 408 153 44 LYS HG2 H 1.415 0.010 2 409 153 44 LYS HG3 H 1.415 0.010 2 410 153 44 LYS HD2 H 1.673 0.010 2 411 153 44 LYS HD3 H 1.673 0.010 2 412 153 44 LYS HE2 H 2.986 0.010 2 413 153 44 LYS HE3 H 2.986 0.010 2 414 153 44 LYS C C 176.572 0.050 1 415 153 44 LYS CA C 56.225 0.050 1 416 153 44 LYS CB C 32.916 0.050 1 417 153 44 LYS CG C 24.700 0.050 1 418 153 44 LYS CD C 29.086 0.050 1 419 153 44 LYS CE C 42.000 0.050 1 420 153 44 LYS N N 120.490 0.050 1 421 154 45 LEU H H 8.280 0.010 1 422 154 45 LEU HA H 4.353 0.010 1 423 154 45 LEU HB2 H 1.637 0.010 2 424 154 45 LEU HB3 H 1.529 0.010 2 425 154 45 LEU HG H 1.620 0.010 1 426 154 45 LEU HD1 H 0.885 0.010 2 427 154 45 LEU HD2 H 0.835 0.010 2 428 154 45 LEU C C 177.226 0.050 1 429 154 45 LEU CA C 54.953 0.050 1 430 154 45 LEU CB C 42.186 0.050 1 431 154 45 LEU CG C 26.717 0.050 1 432 154 45 LEU CD1 C 24.670 0.050 1 433 154 45 LEU CD2 C 23.250 0.050 1 434 154 45 LEU N N 123.803 0.050 1 435 155 46 VAL H H 8.159 0.010 1 436 155 46 VAL HA H 4.080 0.010 1 437 155 46 VAL HB H 2.041 0.010 1 438 155 46 VAL HG1 H 0.953 0.010 2 439 155 46 VAL HG2 H 0.912 0.010 2 440 155 46 VAL C C 176.575 0.050 1 441 155 46 VAL CA C 62.329 0.050 1 442 155 46 VAL CB C 32.844 0.050 1 443 155 46 VAL CG1 C 20.715 0.050 1 444 155 46 VAL CG2 C 21.015 0.050 1 445 155 46 VAL N N 121.534 0.050 1 446 156 47 GLY H H 8.539 0.010 1 447 156 47 GLY HA2 H 3.945 0.010 2 448 156 47 GLY HA3 H 3.945 0.010 2 449 156 47 GLY C C 173.832 0.050 1 450 156 47 GLY CA C 45.230 0.050 1 451 156 47 GLY N N 112.964 0.050 1 452 157 48 ILE H H 8.000 0.010 1 453 157 48 ILE HA H 4.161 0.010 1 454 157 48 ILE HB H 1.829 0.010 1 455 157 48 ILE HG12 H 1.397 0.010 2 456 157 48 ILE HG13 H 1.133 0.010 2 457 157 48 ILE HG2 H 0.870 0.010 1 458 157 48 ILE HD1 H 0.833 0.010 1 459 157 48 ILE C C 176.079 0.050 1 460 157 48 ILE CA C 60.795 0.050 1 461 157 48 ILE CB C 38.802 0.050 1 462 157 48 ILE CG1 C 27.004 0.050 1 463 157 48 ILE CG2 C 17.369 0.050 1 464 157 48 ILE CD1 C 12.921 0.050 1 465 157 48 ILE N N 120.009 0.050 1 466 158 49 GLU H H 8.558 0.010 1 467 158 49 GLU HA H 4.296 0.010 1 468 158 49 GLU HB2 H 1.972 0.010 2 469 158 49 GLU HB3 H 1.878 0.010 2 470 158 49 GLU HG2 H 2.280 0.010 2 471 158 49 GLU HG3 H 2.210 0.010 2 472 158 49 GLU C C 175.989 0.050 1 473 158 49 GLU CA C 55.768 0.050 1 474 158 49 GLU CB C 30.294 0.050 1 475 158 49 GLU CG C 36.000 0.050 1 476 158 49 GLU N N 125.545 0.050 1 477 159 50 LEU H H 8.473 0.010 1 478 159 50 LEU HA H 4.552 0.010 1 479 159 50 LEU HB2 H 1.586 0.010 2 480 159 50 LEU HB3 H 1.517 0.010 2 481 159 50 LEU HG H 1.620 0.010 1 482 159 50 LEU HD1 H 0.927 0.010 2 483 159 50 LEU HD2 H 0.884 0.010 2 484 159 50 LEU C C 175.168 0.050 1 485 159 50 LEU CA C 52.939 0.050 1 486 159 50 LEU CB C 41.295 0.050 1 487 159 50 LEU CG C 26.850 0.050 1 488 159 50 LEU CD1 C 25.150 0.050 1 489 159 50 LEU CD2 C 23.064 0.050 1 490 159 50 LEU N N 126.106 0.050 1 491 160 51 PRO HA H 4.382 0.010 1 492 160 51 PRO HB2 H 2.276 0.010 2 493 160 51 PRO HB3 H 1.849 0.010 2 494 160 51 PRO HG2 H 2.005 0.010 2 495 160 51 PRO HG3 H 2.005 0.010 2 496 160 51 PRO HD2 H 3.837 0.010 2 497 160 51 PRO HD3 H 3.640 0.010 2 498 160 51 PRO C C 176.836 0.050 1 499 160 51 PRO CA C 62.777 0.050 1 500 160 51 PRO CB C 32.061 0.050 1 501 160 51 PRO CG C 27.359 0.050 1 502 160 51 PRO CD C 50.300 0.050 1 503 161 52 LYS H H 8.518 0.010 1 504 161 52 LYS HA H 4.250 0.010 1 505 161 52 LYS HB2 H 1.777 0.010 2 506 161 52 LYS HB3 H 1.713 0.010 2 507 161 52 LYS HG2 H 1.461 0.010 2 508 161 52 LYS HG3 H 1.461 0.010 2 509 161 52 LYS HD2 H 1.671 0.010 2 510 161 52 LYS HD3 H 1.671 0.010 2 511 161 52 LYS HE2 H 2.980 0.010 2 512 161 52 LYS HE3 H 2.980 0.010 2 513 161 52 LYS C C 176.732 0.050 1 514 161 52 LYS CA C 56.024 0.050 1 515 161 52 LYS CB C 33.105 0.050 1 516 161 52 LYS CG C 24.690 0.050 1 517 161 52 LYS CD C 29.110 0.050 1 518 161 52 LYS CE C 42.000 0.050 1 519 161 52 LYS N N 122.383 0.050 1 520 162 53 LYS H H 8.432 0.010 1 521 162 53 LYS HA H 4.249 0.010 1 522 162 53 LYS HB2 H 1.760 0.010 2 523 162 53 LYS HB3 H 1.715 0.010 2 524 162 53 LYS HG2 H 1.437 0.010 2 525 162 53 LYS HG3 H 1.437 0.010 2 526 162 53 LYS HD2 H 1.670 0.010 2 527 162 53 LYS HD3 H 1.670 0.010 2 528 162 53 LYS HE2 H 2.980 0.010 2 529 162 53 LYS HE3 H 2.980 0.010 2 530 162 53 LYS C C 176.063 0.050 1 531 162 53 LYS CA C 56.094 0.050 1 532 162 53 LYS CB C 33.196 0.050 1 533 162 53 LYS CG C 24.517 0.050 1 534 162 53 LYS CD C 29.061 0.050 1 535 162 53 LYS CE C 42.000 0.050 1 536 162 53 LYS N N 123.537 0.050 1 537 163 54 ALA H H 8.465 0.010 1 538 163 54 ALA HA H 4.247 0.010 1 539 163 54 ALA HB H 1.337 0.010 1 540 163 54 ALA C C 177.053 0.050 1 541 163 54 ALA CA C 52.062 0.050 1 542 163 54 ALA CB C 19.203 0.050 1 543 163 54 ALA N N 126.588 0.050 1 544 164 55 ALA H H 8.453 0.010 1 545 164 55 ALA HA H 4.550 0.010 1 546 164 55 ALA HB H 1.330 0.010 1 547 164 55 ALA C C 175.383 0.050 1 548 164 55 ALA CA C 50.290 0.050 1 549 164 55 ALA CB C 18.030 0.050 1 550 164 55 ALA N N 125.627 0.050 1 551 165 56 PRO HA H 4.371 0.010 1 552 165 56 PRO HB2 H 2.282 0.010 2 553 165 56 PRO HB3 H 1.873 0.010 2 554 165 56 PRO HG2 H 2.005 0.010 2 555 165 56 PRO HG3 H 2.005 0.010 2 556 165 56 PRO HD2 H 3.790 0.010 2 557 165 56 PRO HD3 H 3.618 0.010 2 558 165 56 PRO C C 176.572 0.050 1 559 165 56 PRO CA C 62.623 0.050 1 560 165 56 PRO CB C 32.033 0.050 1 561 165 56 PRO CG C 27.359 0.050 1 562 165 56 PRO CD C 50.300 0.050 1 563 166 57 ALA H H 8.490 0.010 1 564 166 57 ALA HA H 4.250 0.010 1 565 166 57 ALA HB H 1.358 0.010 1 566 166 57 ALA C C 177.838 0.050 1 567 166 57 ALA CA C 52.254 0.050 1 568 166 57 ALA CB C 19.203 0.050 1 569 166 57 ALA N N 125.025 0.050 1 570 167 58 LYS H H 8.433 0.010 1 571 167 58 LYS HA H 4.247 0.010 1 572 167 58 LYS HB2 H 1.734 0.010 2 573 167 58 LYS HB3 H 1.734 0.010 2 574 167 58 LYS HG2 H 1.436 0.010 2 575 167 58 LYS HG3 H 1.436 0.010 2 576 167 58 LYS HD2 H 1.695 0.010 2 577 167 58 LYS HD3 H 1.695 0.010 2 578 167 58 LYS HE2 H 2.980 0.010 2 579 167 58 LYS HE3 H 2.980 0.010 2 580 167 58 LYS C C 176.570 0.050 1 581 167 58 LYS CA C 56.250 0.050 1 582 167 58 LYS CB C 33.091 0.050 1 583 167 58 LYS CG C 24.648 0.050 1 584 167 58 LYS CD C 29.119 0.050 1 585 167 58 LYS CE C 42.000 0.050 1 586 167 58 LYS N N 121.763 0.050 1 587 168 59 LYS H H 8.450 0.010 1 588 168 59 LYS HA H 4.249 0.010 1 589 168 59 LYS HB2 H 1.742 0.010 2 590 168 59 LYS HB3 H 1.742 0.010 2 591 168 59 LYS HG2 H 1.436 0.010 2 592 168 59 LYS HG3 H 1.436 0.010 2 593 168 59 LYS HD2 H 1.670 0.010 2 594 168 59 LYS HD3 H 1.670 0.010 2 595 168 59 LYS HE2 H 2.980 0.010 2 596 168 59 LYS HE3 H 2.980 0.010 2 597 168 59 LYS C C 176.046 0.050 1 598 168 59 LYS CA C 56.064 0.050 1 599 168 59 LYS CB C 33.196 0.050 1 600 168 59 LYS CG C 24.516 0.050 1 601 168 59 LYS CD C 29.032 0.050 1 602 168 59 LYS CE C 42.000 0.050 1 603 168 59 LYS N N 124.026 0.050 1 604 169 60 ALA H H 8.482 0.010 1 605 169 60 ALA HA H 4.249 0.010 1 606 169 60 ALA HB H 1.335 0.010 1 607 169 60 ALA C C 177.052 0.050 1 608 169 60 ALA CA C 52.034 0.050 1 609 169 60 ALA CB C 19.438 0.050 1 610 169 60 ALA N N 126.698 0.050 1 611 170 61 ALA H H 8.466 0.010 1 612 170 61 ALA HA H 4.550 0.010 1 613 170 61 ALA HB H 1.330 0.010 1 614 170 61 ALA C C 175.401 0.050 1 615 170 61 ALA CA C 50.288 0.050 1 616 170 61 ALA CB C 18.028 0.050 1 617 170 61 ALA N N 125.693 0.050 1 618 171 62 PRO HA H 4.381 0.010 1 619 171 62 PRO HB2 H 2.293 0.010 2 620 171 62 PRO HB3 H 1.888 0.010 2 621 171 62 PRO HG2 H 2.005 0.010 2 622 171 62 PRO HG3 H 2.005 0.010 2 623 171 62 PRO HD2 H 3.790 0.010 2 624 171 62 PRO HD3 H 3.618 0.010 2 625 171 62 PRO C C 176.572 0.050 1 626 171 62 PRO CA C 62.767 0.050 1 627 171 62 PRO CB C 32.013 0.050 1 628 171 62 PRO CG C 27.359 0.050 1 629 171 62 PRO CD C 50.300 0.050 1 630 172 63 ALA H H 8.490 0.010 1 631 172 63 ALA HA H 4.251 0.010 1 632 172 63 ALA HB H 1.358 0.010 1 633 172 63 ALA C C 177.838 0.050 1 634 172 63 ALA CA C 52.272 0.050 1 635 172 63 ALA CB C 19.181 0.050 1 636 172 63 ALA N N 125.025 0.050 1 637 173 64 LYS H H 8.433 0.010 1 638 173 64 LYS HA H 4.249 0.010 1 639 173 64 LYS HB2 H 1.735 0.010 2 640 173 64 LYS HB3 H 1.735 0.010 2 641 173 64 LYS HG2 H 1.424 0.010 2 642 173 64 LYS HG3 H 1.424 0.010 2 643 173 64 LYS HD2 H 1.674 0.010 2 644 173 64 LYS HD3 H 1.674 0.010 2 645 173 64 LYS HE2 H 2.980 0.010 2 646 173 64 LYS HE3 H 2.980 0.010 2 647 173 64 LYS C C 176.570 0.050 1 648 173 64 LYS CA C 56.036 0.050 1 649 173 64 LYS CB C 33.151 0.050 1 650 173 64 LYS CG C 24.611 0.050 1 651 173 64 LYS CD C 29.111 0.050 1 652 173 64 LYS CE C 42.000 0.050 1 653 173 64 LYS N N 121.763 0.050 1 654 174 65 LYS H H 8.450 0.010 1 655 174 65 LYS HA H 4.250 0.010 1 656 174 65 LYS HB2 H 1.749 0.010 2 657 174 65 LYS HB3 H 1.749 0.010 2 658 174 65 LYS HG2 H 1.445 0.010 2 659 174 65 LYS HG3 H 1.445 0.010 2 660 174 65 LYS HD2 H 1.694 0.010 2 661 174 65 LYS HD3 H 1.694 0.010 2 662 174 65 LYS HE2 H 2.980 0.010 2 663 174 65 LYS HE3 H 2.980 0.010 2 664 174 65 LYS C C 176.194 0.050 1 665 174 65 LYS CA C 56.196 0.050 1 666 174 65 LYS CB C 33.122 0.050 1 667 174 65 LYS CG C 24.535 0.050 1 668 174 65 LYS CD C 29.078 0.050 1 669 174 65 LYS CE C 42.000 0.050 1 670 174 65 LYS N N 124.026 0.050 1 671 175 66 ALA H H 8.482 0.010 1 672 175 66 ALA HA H 4.270 0.010 1 673 175 66 ALA HB H 1.335 0.010 1 674 175 66 ALA C C 177.052 0.050 1 675 175 66 ALA CA C 52.296 0.050 1 676 175 66 ALA CB C 19.201 0.050 1 677 175 66 ALA N N 126.698 0.050 1 678 176 67 ALA H H 8.466 0.010 1 679 176 67 ALA HA H 4.550 0.010 1 680 176 67 ALA HB H 1.330 0.010 1 681 176 67 ALA C C 175.401 0.050 1 682 176 67 ALA CA C 50.466 0.050 1 683 176 67 ALA CB C 18.060 0.050 1 684 176 67 ALA N N 125.693 0.050 1 685 177 68 PRO HA H 4.371 0.010 1 686 177 68 PRO HB2 H 2.283 0.010 2 687 177 68 PRO HB3 H 1.881 0.010 2 688 177 68 PRO HG2 H 2.005 0.010 2 689 177 68 PRO HG3 H 2.005 0.010 2 690 177 68 PRO HD2 H 3.790 0.010 2 691 177 68 PRO HD3 H 3.618 0.010 2 692 177 68 PRO C C 176.572 0.050 1 693 177 68 PRO CA C 62.789 0.050 1 694 177 68 PRO CB C 32.015 0.050 1 695 177 68 PRO CG C 27.359 0.050 1 696 177 68 PRO CD C 50.300 0.050 1 697 178 69 ALA H H 8.502 0.010 1 698 178 69 ALA HA H 4.249 0.010 1 699 178 69 ALA HB H 1.359 0.010 1 700 178 69 ALA C C 177.838 0.050 1 701 178 69 ALA CA C 52.510 0.050 1 702 178 69 ALA CB C 19.056 0.050 1 703 178 69 ALA N N 125.048 0.050 1 704 179 70 LYS H H 8.391 0.010 1 705 179 70 LYS HA H 4.254 0.010 1 706 179 70 LYS HB2 H 1.762 0.010 2 707 179 70 LYS HB3 H 1.762 0.010 2 708 179 70 LYS HG2 H 1.437 0.010 2 709 179 70 LYS HG3 H 1.437 0.010 2 710 179 70 LYS HD2 H 1.693 0.010 2 711 179 70 LYS HD3 H 1.693 0.010 2 712 179 70 LYS HE2 H 2.980 0.010 2 713 179 70 LYS HE3 H 2.980 0.010 2 714 179 70 LYS C C 176.532 0.050 1 715 179 70 LYS CA C 56.262 0.050 1 716 179 70 LYS CB C 33.032 0.050 1 717 179 70 LYS CG C 24.748 0.050 1 718 179 70 LYS CD C 29.068 0.050 1 719 179 70 LYS CE C 42.000 0.050 1 720 179 70 LYS N N 121.743 0.050 1 721 180 71 LYS H H 8.472 0.010 1 722 180 71 LYS HA H 4.253 0.010 1 723 180 71 LYS HB2 H 1.778 0.010 2 724 180 71 LYS HB3 H 1.778 0.010 2 725 180 71 LYS HG2 H 1.446 0.010 2 726 180 71 LYS HG3 H 1.446 0.010 2 727 180 71 LYS HD2 H 1.696 0.010 2 728 180 71 LYS HD3 H 1.696 0.010 2 729 180 71 LYS HE2 H 2.980 0.010 2 730 180 71 LYS HE3 H 2.980 0.010 2 731 180 71 LYS C C 176.194 0.050 1 732 180 71 LYS CA C 56.454 0.050 1 733 180 71 LYS CB C 33.104 0.050 1 734 180 71 LYS CG C 24.655 0.050 1 735 180 71 LYS CD C 29.000 0.050 1 736 180 71 LYS CE C 42.000 0.050 1 737 180 71 LYS N N 124.153 0.050 1 738 181 72 ALA H H 8.482 0.010 1 739 181 72 ALA HA H 4.226 0.010 1 740 181 72 ALA HB H 1.363 0.010 1 741 181 72 ALA C C 177.408 0.050 1 742 181 72 ALA CA C 52.525 0.050 1 743 181 72 ALA CB C 18.969 0.050 1 744 181 72 ALA N N 126.698 0.050 1 745 182 73 ALA H H 8.411 0.010 1 746 182 73 ALA HA H 4.226 0.010 1 747 182 73 ALA HB H 1.358 0.010 1 748 182 73 ALA C C 177.477 0.050 1 749 182 73 ALA CA C 52.285 0.050 1 750 182 73 ALA CB C 18.978 0.050 1 751 182 73 ALA N N 124.366 0.050 1 752 183 74 ALA H H 8.386 0.010 1 753 183 74 ALA HA H 4.249 0.010 1 754 183 74 ALA HB H 1.348 0.010 1 755 183 74 ALA C C 177.763 0.050 1 756 183 74 ALA CA C 52.289 0.050 1 757 183 74 ALA CB C 19.179 0.050 1 758 183 74 ALA N N 124.316 0.050 1 759 184 75 LYS H H 8.418 0.010 1 760 184 75 LYS HA H 4.249 0.010 1 761 184 75 LYS HB2 H 1.771 0.010 2 762 184 75 LYS HB3 H 1.771 0.010 2 763 184 75 LYS HG2 H 1.459 0.010 2 764 184 75 LYS HG3 H 1.459 0.010 2 765 184 75 LYS HD2 H 1.699 0.010 2 766 184 75 LYS HD3 H 1.699 0.010 2 767 184 75 LYS HE2 H 2.980 0.010 2 768 184 75 LYS HE3 H 2.980 0.010 2 769 184 75 LYS C C 176.513 0.050 1 770 184 75 LYS CA C 56.247 0.050 1 771 184 75 LYS CB C 33.073 0.050 1 772 184 75 LYS CG C 24.733 0.050 1 773 184 75 LYS CD C 29.074 0.050 1 774 184 75 LYS CE C 42.000 0.050 1 775 184 75 LYS N N 121.799 0.050 1 776 185 76 LYS H H 8.453 0.010 1 777 185 76 LYS HA H 4.272 0.010 1 778 185 76 LYS HB2 H 1.736 0.010 2 779 185 76 LYS HB3 H 1.736 0.010 2 780 185 76 LYS HG2 H 1.430 0.010 2 781 185 76 LYS HG3 H 1.430 0.010 2 782 185 76 LYS HD2 H 1.693 0.010 2 783 185 76 LYS HD3 H 1.693 0.010 2 784 185 76 LYS HE2 H 2.980 0.010 2 785 185 76 LYS HE3 H 2.980 0.010 2 786 185 76 LYS C C 175.928 0.050 1 787 185 76 LYS CA C 56.019 0.050 1 788 185 76 LYS CB C 33.156 0.050 1 789 185 76 LYS CG C 24.496 0.050 1 790 185 76 LYS CD C 28.924 0.050 1 791 185 76 LYS CE C 42.000 0.050 1 792 185 76 LYS N N 124.011 0.050 1 793 186 77 ALA H H 8.531 0.010 1 794 186 77 ALA HA H 4.550 0.010 1 795 186 77 ALA HB H 1.330 0.010 1 796 186 77 ALA C C 175.226 0.050 1 797 186 77 ALA CA C 50.453 0.050 1 798 186 77 ALA CB C 17.907 0.050 1 799 186 77 ALA N N 127.970 0.050 1 800 187 78 PRO HA H 4.371 0.010 1 801 187 78 PRO HB2 H 2.283 0.010 2 802 187 78 PRO HB3 H 1.881 0.010 2 803 187 78 PRO HG2 H 2.005 0.010 2 804 187 78 PRO HG3 H 2.005 0.010 2 805 187 78 PRO HD2 H 3.790 0.010 2 806 187 78 PRO HD3 H 3.618 0.010 2 807 187 78 PRO C C 176.572 0.050 1 808 187 78 PRO CA C 62.789 0.050 1 809 187 78 PRO CB C 32.015 0.050 1 810 187 78 PRO CG C 27.359 0.050 1 811 187 78 PRO CD C 50.300 0.050 1 812 188 79 ALA H H 8.502 0.010 1 813 188 79 ALA HA H 4.249 0.010 1 814 188 79 ALA HB H 1.359 0.010 1 815 188 79 ALA C C 177.838 0.050 1 816 188 79 ALA CA C 52.510 0.050 1 817 188 79 ALA CB C 19.039 0.050 1 818 188 79 ALA N N 125.048 0.050 1 819 189 80 LYS H H 8.433 0.010 1 820 189 80 LYS HA H 4.240 0.010 1 821 189 80 LYS HB2 H 1.767 0.010 2 822 189 80 LYS HB3 H 1.717 0.010 2 823 189 80 LYS HG2 H 1.440 0.010 2 824 189 80 LYS HG3 H 1.410 0.010 2 825 189 80 LYS HD2 H 1.666 0.010 2 826 189 80 LYS HD3 H 1.666 0.010 2 827 189 80 LYS HE2 H 2.983 0.010 2 828 189 80 LYS HE3 H 2.983 0.010 2 829 189 80 LYS C C 176.570 0.050 1 830 189 80 LYS CA C 56.296 0.050 1 831 189 80 LYS CB C 33.074 0.050 1 832 189 80 LYS CG C 24.637 0.050 1 833 189 80 LYS CD C 29.000 0.050 1 834 189 80 LYS CE C 42.000 0.050 1 835 189 80 LYS N N 121.763 0.050 1 836 190 81 LYS H H 8.472 0.010 1 837 190 81 LYS HA H 4.227 0.010 1 838 190 81 LYS HB2 H 1.767 0.010 2 839 190 81 LYS HB3 H 1.717 0.010 2 840 190 81 LYS HG2 H 1.440 0.010 2 841 190 81 LYS HG3 H 1.410 0.010 2 842 190 81 LYS HD2 H 1.660 0.010 2 843 190 81 LYS HD3 H 1.660 0.010 2 844 190 81 LYS HE2 H 2.983 0.010 2 845 190 81 LYS HE3 H 2.983 0.010 2 846 190 81 LYS C C 176.194 0.050 1 847 190 81 LYS CA C 56.248 0.050 1 848 190 81 LYS CB C 32.983 0.050 1 849 190 81 LYS CG C 24.637 0.050 1 850 190 81 LYS CD C 29.000 0.050 1 851 190 81 LYS CE C 42.000 0.050 1 852 190 81 LYS N N 124.153 0.050 1 853 191 82 ALA H H 8.482 0.010 1 854 191 82 ALA HA H 4.226 0.010 1 855 191 82 ALA HB H 1.358 0.010 1 856 191 82 ALA C C 177.408 0.050 1 857 191 82 ALA CA C 52.531 0.050 1 858 191 82 ALA CB C 19.167 0.050 1 859 191 82 ALA N N 126.698 0.050 1 860 192 83 ALA H H 8.411 0.010 1 861 192 83 ALA HA H 4.230 0.010 1 862 192 83 ALA HB H 1.363 0.010 1 863 192 83 ALA C C 177.477 0.050 1 864 192 83 ALA CA C 52.259 0.050 1 865 192 83 ALA CB C 19.197 0.050 1 866 192 83 ALA N N 124.366 0.050 1 867 193 84 ALA H H 8.386 0.010 1 868 193 84 ALA HA H 4.250 0.010 1 869 193 84 ALA HB H 1.359 0.010 1 870 193 84 ALA C C 177.763 0.050 1 871 193 84 ALA CA C 52.257 0.050 1 872 193 84 ALA CB C 19.152 0.050 1 873 193 84 ALA N N 124.316 0.050 1 874 194 85 LYS H H 8.418 0.010 1 875 194 85 LYS HA H 4.249 0.010 1 876 194 85 LYS HB2 H 1.780 0.010 2 877 194 85 LYS HB3 H 1.730 0.010 2 878 194 85 LYS HG2 H 1.441 0.010 2 879 194 85 LYS HG3 H 1.410 0.010 2 880 194 85 LYS HD2 H 1.666 0.010 2 881 194 85 LYS HD3 H 1.666 0.010 2 882 194 85 LYS HE2 H 2.983 0.010 2 883 194 85 LYS HE3 H 2.983 0.010 2 884 194 85 LYS C C 176.513 0.050 1 885 194 85 LYS CA C 56.247 0.050 1 886 194 85 LYS CB C 32.780 0.050 1 887 194 85 LYS CG C 24.637 0.050 1 888 194 85 LYS CD C 29.000 0.050 1 889 194 85 LYS CE C 42.000 0.050 1 890 194 85 LYS N N 121.799 0.050 1 891 195 86 LYS H H 8.491 0.010 1 892 195 86 LYS HA H 4.293 0.010 1 893 195 86 LYS HB2 H 1.780 0.010 2 894 195 86 LYS HB3 H 1.730 0.010 2 895 195 86 LYS HG2 H 1.440 0.010 2 896 195 86 LYS HG3 H 1.410 0.010 2 897 195 86 LYS HD2 H 1.660 0.010 2 898 195 86 LYS HD3 H 1.660 0.010 2 899 195 86 LYS HE2 H 2.983 0.010 2 900 195 86 LYS HE3 H 2.983 0.010 2 901 195 86 LYS C C 176.548 0.050 1 902 195 86 LYS CA C 56.486 0.050 1 903 195 86 LYS CB C 32.922 0.050 1 904 195 86 LYS CG C 24.637 0.050 1 905 195 86 LYS CD C 29.000 0.050 1 906 195 86 LYS CE C 42.000 0.050 1 907 195 86 LYS N N 124.227 0.050 1 908 196 87 VAL H H 8.449 0.010 1 909 196 87 VAL HA H 4.141 0.010 1 910 196 87 VAL HB H 2.048 0.010 1 911 196 87 VAL HG1 H 0.908 0.010 2 912 196 87 VAL HG2 H 0.931 0.010 2 913 196 87 VAL C C 176.355 0.050 1 914 196 87 VAL CA C 62.207 0.050 1 915 196 87 VAL CB C 32.811 0.050 1 916 196 87 VAL CG1 C 21.015 0.050 1 917 196 87 VAL CG2 C 20.815 0.050 1 918 196 87 VAL N N 123.357 0.050 1 919 197 88 THR H H 8.375 0.010 1 920 197 88 THR HA H 4.312 0.010 1 921 197 88 THR HB H 4.146 0.010 1 922 197 88 THR HG2 H 1.180 0.010 1 923 197 88 THR C C 174.120 0.050 1 924 197 88 THR CA C 61.855 0.050 1 925 197 88 THR CB C 69.724 0.050 1 926 197 88 THR CG2 C 21.520 0.050 1 927 197 88 THR N N 119.502 0.050 1 928 198 89 GLN H H 8.508 0.010 1 929 198 89 GLN HA H 4.319 0.010 1 930 198 89 GLN HB2 H 2.118 0.010 2 931 198 89 GLN HB3 H 1.970 0.010 2 932 198 89 GLN HG2 H 2.353 0.010 2 933 198 89 GLN HG3 H 2.353 0.010 2 934 198 89 GLN C C 174.850 0.050 1 935 198 89 GLN CA C 55.766 0.050 1 936 198 89 GLN CB C 29.592 0.050 1 937 198 89 GLN CG C 33.600 0.050 1 938 198 89 GLN N N 124.425 0.050 1 939 199 90 LYS H H 8.190 0.010 1 940 199 90 LYS HA H 4.110 0.010 1 941 199 90 LYS HB2 H 1.789 0.010 2 942 199 90 LYS HB3 H 1.789 0.010 2 943 199 90 LYS HG2 H 1.380 0.010 2 944 199 90 LYS HG3 H 1.380 0.010 2 945 199 90 LYS HD2 H 1.640 0.010 2 946 199 90 LYS HD3 H 1.640 0.010 2 947 199 90 LYS HE2 H 2.972 0.010 2 948 199 90 LYS HE3 H 2.972 0.010 2 949 199 90 LYS C C 181.268 0.050 1 950 199 90 LYS CA C 57.703 0.050 1 951 199 90 LYS CB C 33.398 0.050 1 952 199 90 LYS CG C 24.630 0.050 1 953 199 90 LYS CD C 29.000 0.050 1 954 199 90 LYS CE C 42.000 0.050 1 955 199 90 LYS N N 129.159 0.050 1 stop_ save_