data_19942 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the terminal Ig-like domain from Leptospira interrogans LigB ; _BMRB_accession_number 19942 _BMRB_flat_file_name bmr19942.str _Entry_type original _Submission_date 2014-04-25 _Accession_date 2014-04-25 _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 Ptak Christopher P. . 2 Hsieh Ching-Lin . . 3 Lin Yi-Pin . . 4 Maltsev Alexander S. . 5 Raman Rajeev . . 6 Sharma Yogendra . . 7 Oswald Robert E. . 8 Chang Yung-Fu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 368 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-26 original author . stop_ _Original_release_date 2014-08-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR solution structure of the terminal immunoglobulin-like domain from the Leptospira host-interacting outer membrane protein, LigB' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25068811 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ptak Christopher P. . 2 Hsieh Ching-Lin . . 3 Lin Yi-Pin . . 4 Maltsev Alexander S. . 5 Raman Rajeev . . 6 Sharma Yogendra . . 7 Oswald Robert E. . 8 Chang Yung-Fu . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 53 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5249 _Page_last 5260 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'terminal Ig-like domain from Leptospira interrogans LigB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9641.579 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; SAATLSSISISPINTNINTT VSKQFFAVGTYSDGTKADLT SSVTWSSSNQSQAKVSNASE TKGLVTGIASGNPTIIATYG SVSGNTILTVNKTDT ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ALA 4 THR 5 LEU 6 SER 7 SER 8 ILE 9 SER 10 ILE 11 SER 12 PRO 13 ILE 14 ASN 15 THR 16 ASN 17 ILE 18 ASN 19 THR 20 THR 21 VAL 22 SER 23 LYS 24 GLN 25 PHE 26 PHE 27 ALA 28 VAL 29 GLY 30 THR 31 TYR 32 SER 33 ASP 34 GLY 35 THR 36 LYS 37 ALA 38 ASP 39 LEU 40 THR 41 SER 42 SER 43 VAL 44 THR 45 TRP 46 SER 47 SER 48 SER 49 ASN 50 GLN 51 SER 52 GLN 53 ALA 54 LYS 55 VAL 56 SER 57 ASN 58 ALA 59 SER 60 GLU 61 THR 62 LYS 63 GLY 64 LEU 65 VAL 66 THR 67 GLY 68 ILE 69 ALA 70 SER 71 GLY 72 ASN 73 PRO 74 THR 75 ILE 76 ILE 77 ALA 78 THR 79 TYR 80 GLY 81 SER 82 VAL 83 SER 84 GLY 85 ASN 86 THR 87 ILE 88 LEU 89 THR 90 VAL 91 ASN 92 LYS 93 THR 94 ASP 95 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 BMRB 25032 entity 100.00 102 100.00 100.00 1.70e-55 PDB 2MOG "Solution Structure Of The Terminal Ig-like Domain From Leptospira Interrogans Ligb" 100.00 95 100.00 100.00 1.31e-55 PDB 2MQG "Solution Structure Of A Bacterial Immunoglobulin-like Domain Form A Surface Protein Of Leptospira" 100.00 102 100.00 100.00 1.70e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Leptospira Interrogans' 173 Bacteria . Leptospira Interrogans 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 $entity 'recombinant technology' . Escherichia coli . pET28-His-Sumo stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-95% 13C; U-95% 15N]' 'sodium chloride' 137 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-95% 15N]' 'sodium chloride' 137 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2 save_ save_3D_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_1 save_ save_3D_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCBCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCBCACO' _Sample_label $sample_1 save_ save_3D_CCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH' _Sample_label $sample_1 save_ save_3D_HCCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCONH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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 temperature 286 . K pH 7 . pH pressure 1 . atm 'ionic strength' 0.15 . M 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 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 HNCOCA' '3D HNCACO' '3D HNCA' '3D HNCO' '3D CBCANH' '3D HNCBCACO' '3D CCONH' '3D HCCONH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 ALA H H 8.387 . . 2 3 3 ALA HA H 4.209 . . 3 3 3 ALA HB H 1.359 . . 4 3 3 ALA C C 177.476 . . 5 3 3 ALA CA C 52.450 . . 6 3 3 ALA CB C 19.517 . . 7 3 3 ALA N N 123.810 . . 8 4 4 THR H H 8.593 . . 9 4 4 THR HA H 4.621 . . 10 4 4 THR HB H 4.178 . . 11 4 4 THR HG2 H 1.218 . . 12 4 4 THR C C 174.426 . . 13 4 4 THR CA C 60.020 . . 14 4 4 THR CB C 71.041 . . 15 4 4 THR CG2 C 21.890 . . 16 4 4 THR N N 113.060 . . 17 5 5 LEU H H 8.888 . . 18 5 5 LEU HA H 3.436 . . 19 5 5 LEU HB2 H 1.103 . . 20 5 5 LEU HB3 H 1.103 . . 21 5 5 LEU HG H 0.686 . . 22 5 5 LEU HD1 H 0.177 . . 23 5 5 LEU C C 175.432 . . 24 5 5 LEU CA C 56.191 . . 25 5 5 LEU CB C 41.259 . . 26 5 5 LEU CG C 26.896 . . 27 5 5 LEU CD1 C 26.376 . . 28 5 5 LEU CD2 C 22.355 . . 29 5 5 LEU N N 125.889 . . 30 6 6 SER H H 9.155 . . 31 6 6 SER HA H 4.574 . . 32 6 6 SER HB2 H 3.715 . . 33 6 6 SER HB3 H 3.434 . . 34 6 6 SER C C 174.217 . . 35 6 6 SER CA C 59.688 . . 36 6 6 SER CB C 64.300 . . 37 6 6 SER N N 123.564 . . 38 7 7 SER H H 7.913 . . 39 7 7 SER HA H 4.499 . . 40 7 7 SER HB2 H 3.789 . . 41 7 7 SER HB3 H 3.789 . . 42 7 7 SER C C 171.592 . . 43 7 7 SER CA C 57.676 . . 44 7 7 SER CB C 64.795 . . 45 7 7 SER N N 112.212 . . 46 8 8 ILE H H 8.628 . . 47 8 8 ILE HA H 4.661 . . 48 8 8 ILE HB H 1.064 . . 49 8 8 ILE HG12 H 1.382 . . 50 8 8 ILE HG13 H 1.382 . . 51 8 8 ILE HG2 H 0.822 . . 52 8 8 ILE HD1 H 0.485 . . 53 8 8 ILE C C 174.094 . . 54 8 8 ILE CA C 60.317 . . 55 8 8 ILE CB C 42.926 . . 56 8 8 ILE CG1 C 28.565 . . 57 8 8 ILE CG2 C 18.163 . . 58 8 8 ILE CD1 C 14.273 . . 59 8 8 ILE N N 120.132 . . 60 9 9 SER H H 8.761 . . 61 9 9 SER HA H 4.907 . . 62 9 9 SER HB2 H 3.766 . . 63 9 9 SER HB3 H 3.766 . . 64 9 9 SER C C 173.176 . . 65 9 9 SER CA C 56.291 . . 66 9 9 SER CB C 65.325 . . 67 9 9 SER N N 120.939 . . 68 10 10 ILE H H 8.852 . . 69 10 10 ILE HA H 5.477 . . 70 10 10 ILE HB H 1.680 . . 71 10 10 ILE HG12 H 1.285 . . 72 10 10 ILE HG13 H 1.285 . . 73 10 10 ILE HD1 H 0.738 . . 74 10 10 ILE C C 175.259 . . 75 10 10 ILE CA C 59.092 . . 76 10 10 ILE CB C 39.842 . . 77 10 10 ILE CG2 C 19.866 . . 78 10 10 ILE CD1 C 13.356 . . 79 10 10 ILE N N 126.047 . . 80 11 11 SER H H 9.108 . . 81 11 11 SER HA H 4.704 . . 82 11 11 SER HB2 H 3.790 . . 83 11 11 SER HB3 H 3.790 . . 84 11 11 SER C C 170.288 . . 85 11 11 SER CA C 55.401 . . 86 11 11 SER CB C 65.248 . . 87 11 11 SER N N 122.938 . . 88 12 12 PRO HA H 4.697 . . 89 12 12 PRO HB2 H 2.315 . . 90 12 12 PRO HB3 H 2.315 . . 91 12 12 PRO HG2 H 1.935 . . 92 12 12 PRO HG3 H 1.935 . . 93 12 12 PRO HD2 H 3.228 . . 94 12 12 PRO HD3 H 3.228 . . 95 12 12 PRO C C 175.467 . . 96 12 12 PRO CA C 61.456 . . 97 12 12 PRO CB C 34.906 . . 98 12 12 PRO CG C 24.981 . . 99 12 12 PRO CD C 50.315 . . 100 13 13 ILE H H 8.233 . . 101 13 13 ILE HA H 4.351 . . 102 13 13 ILE HB H 1.877 . . 103 13 13 ILE HG12 H 1.023 . . 104 13 13 ILE C C 176.535 . . 105 13 13 ILE CA C 61.092 . . 106 13 13 ILE CB C 39.233 . . 107 13 13 ILE N N 118.003 . . 108 14 14 ASN H H 8.501 . . 109 14 14 ASN HA H 4.776 . . 110 14 14 ASN HB2 H 2.818 . . 111 14 14 ASN HB3 H 1.880 . . 112 14 14 ASN C C 175.286 . . 113 14 14 ASN CA C 53.586 . . 114 14 14 ASN CB C 37.496 . . 115 14 14 ASN N N 122.727 . . 116 15 15 THR H H 8.878 . . 117 15 15 THR HA H 4.587 . . 118 15 15 THR HB H 4.227 . . 119 15 15 THR HG2 H 1.181 . . 120 15 15 THR C C 173.339 . . 121 15 15 THR CA C 61.059 . . 122 15 15 THR CB C 69.683 . . 123 15 15 THR CG2 C 21.288 . . 124 15 15 THR N N 114.899 . . 125 16 16 ASN H H 8.293 . . 126 16 16 ASN HA H 5.814 . . 127 16 16 ASN HB2 H 2.701 . . 128 16 16 ASN HB3 H 2.602 . . 129 16 16 ASN C C 173.995 . . 130 16 16 ASN CA C 52.386 . . 131 16 16 ASN CB C 41.379 . . 132 16 16 ASN N N 119.994 . . 133 17 17 ILE H H 8.962 . . 134 17 17 ILE HA H 4.723 . . 135 17 17 ILE HB H 1.930 . . 136 17 17 ILE HG12 H 1.393 . . 137 17 17 ILE HG13 H 1.284 . . 138 17 17 ILE HG2 H 0.870 . . 139 17 17 ILE HD1 H 0.795 . . 140 17 17 ILE C C 173.556 . . 141 17 17 ILE CA C 59.491 . . 142 17 17 ILE CB C 42.437 . . 143 17 17 ILE CG1 C 25.966 . . 144 17 17 ILE CG2 C 18.115 . . 145 17 17 ILE N N 118.356 . . 146 18 18 ASN H H 8.404 . . 147 18 18 ASN HA H 5.539 . . 148 18 18 ASN C C 176.607 . . 149 18 18 ASN CA C 51.292 . . 150 18 18 ASN CB C 39.343 . . 151 18 18 ASN N N 122.798 . . 152 19 19 THR HG2 H 0.892 . . 153 19 19 THR C C 175.737 . . 154 19 19 THR CA C 62.695 . . 155 19 19 THR CB C 68.758 . . 156 19 19 THR CG2 C 22.574 . . 157 20 20 THR H H 8.400 . . 158 20 20 THR HA H 4.281 . . 159 20 20 THR HB H 4.244 . . 160 20 20 THR C C 173.630 . . 161 20 20 THR CA C 64.559 . . 162 20 20 THR CB C 69.925 . . 163 20 20 THR CG2 C 22.519 . . 164 20 20 THR N N 113.750 . . 165 21 21 VAL H H 7.953 . . 166 21 21 VAL HA H 4.248 . . 167 21 21 VAL HB H 2.254 . . 168 21 21 VAL HG1 H 1.072 . . 169 21 21 VAL HG2 H 0.980 . . 170 21 21 VAL C C 175.464 . . 171 21 21 VAL CA C 62.273 . . 172 21 21 VAL N N 124.237 . . 173 22 22 SER HA H 5.542 . . 174 22 22 SER HB2 H 3.617 . . 175 22 22 SER HB3 H 3.617 . . 176 22 22 SER C C 173.145 . . 177 22 22 SER CA C 58.153 . . 178 22 22 SER CB C 64.768 . . 179 23 23 LYS H H 9.372 . . 180 23 23 LYS HA H 4.510 . . 181 23 23 LYS HB2 H 1.668 . . 182 23 23 LYS HB3 H 1.668 . . 183 23 23 LYS HG2 H 1.289 . . 184 23 23 LYS HG3 H 1.168 . . 185 23 23 LYS HD2 H 1.612 . . 186 23 23 LYS HD3 H 1.612 . . 187 23 23 LYS HE2 H 2.905 . . 188 23 23 LYS HE3 H 2.905 . . 189 23 23 LYS C C 173.847 . . 190 23 23 LYS CA C 54.951 . . 191 23 23 LYS CB C 36.916 . . 192 23 23 LYS CG C 24.713 . . 193 23 23 LYS CD C 29.290 . . 194 23 23 LYS CE C 41.883 . . 195 23 23 LYS N N 124.177 . . 196 24 24 GLN H H 8.742 . . 197 24 24 GLN HA H 3.684 . . 198 24 24 GLN HB2 H 1.794 . . 199 24 24 GLN HB3 H 1.700 . . 200 24 24 GLN HG2 H 1.863 . . 201 24 24 GLN HG3 H 0.751 . . 202 24 24 GLN HE21 H 8.082 . . 203 24 24 GLN HE22 H 7.154 . . 204 24 24 GLN C C 173.229 . . 205 24 24 GLN CA C 56.128 . . 206 24 24 GLN CB C 29.518 . . 207 24 24 GLN CG C 33.956 . . 208 24 24 GLN N N 128.777 . . 209 24 24 GLN NE2 N 117.151 . . 210 25 25 PHE H H 7.728 . . 211 25 25 PHE HA H 5.005 . . 212 25 25 PHE HB2 H 2.722 . . 213 25 25 PHE HB3 H 2.618 . . 214 25 25 PHE HD1 H 7.142 . . 215 25 25 PHE HD2 H 7.142 . . 216 25 25 PHE HE1 H 6.932 . . 217 25 25 PHE HE2 H 6.932 . . 218 25 25 PHE C C 174.268 . . 219 25 25 PHE CA C 56.358 . . 220 25 25 PHE CB C 40.833 . . 221 25 25 PHE CD1 C 132.429 . . 222 25 25 PHE CD2 C 132.429 . . 223 25 25 PHE CE1 C 129.683 . . 224 25 25 PHE CE2 C 129.683 . . 225 25 25 PHE N N 128.481 . . 226 26 26 PHE H H 9.354 . . 227 26 26 PHE HA H 5.527 . . 228 26 26 PHE HB2 H 2.986 . . 229 26 26 PHE HB3 H 2.685 . . 230 26 26 PHE HD1 H 7.290 . . 231 26 26 PHE HD2 H 7.290 . . 232 26 26 PHE HE1 H 7.135 . . 233 26 26 PHE HE2 H 7.135 . . 234 26 26 PHE C C 175.679 . . 235 26 26 PHE CA C 56.151 . . 236 26 26 PHE CB C 42.737 . . 237 26 26 PHE CD1 C 133.173 . . 238 26 26 PHE CD2 C 133.173 . . 239 26 26 PHE CE1 C 127.206 . . 240 26 26 PHE CE2 C 127.206 . . 241 26 26 PHE N N 114.641 . . 242 27 27 ALA H H 8.935 . . 243 27 27 ALA HA H 5.205 . . 244 27 27 ALA HB H 0.829 . . 245 27 27 ALA C C 174.966 . . 246 27 27 ALA CA C 49.946 . . 247 27 27 ALA CB C 21.890 . . 248 27 27 ALA N N 123.352 . . 249 28 28 VAL H H 8.933 . . 250 28 28 VAL HA H 4.667 . . 251 28 28 VAL HB H 1.898 . . 252 28 28 VAL HG1 H 0.837 . . 253 28 28 VAL HG2 H 0.878 . . 254 28 28 VAL C C 177.371 . . 255 28 28 VAL CA C 61.214 . . 256 28 28 VAL CB C 34.295 . . 257 28 28 VAL CG1 C 21.046 . . 258 28 28 VAL CG2 C 21.283 . . 259 28 28 VAL N N 122.875 . . 260 29 29 GLY H H 9.852 . . 261 29 29 GLY HA2 H 4.930 . . 262 29 29 GLY HA3 H 3.133 . . 263 29 29 GLY C C 171.637 . . 264 29 29 GLY CA C 45.056 . . 265 29 29 GLY N N 118.628 . . 266 30 30 THR H H 8.632 . . 267 30 30 THR HA H 5.033 . . 268 30 30 THR HB H 3.903 . . 269 30 30 THR HG2 H 1.196 . . 270 30 30 THR C C 173.854 . . 271 30 30 THR CA C 62.384 . . 272 30 30 THR CB C 69.631 . . 273 30 30 THR CG2 C 21.548 . . 274 30 30 THR N N 119.749 . . 275 31 31 TYR H H 9.411 . . 276 31 31 TYR HA H 5.019 . . 277 31 31 TYR HB2 H 3.193 . . 278 31 31 TYR HB3 H 2.756 . . 279 31 31 TYR HD1 H 6.785 . . 280 31 31 TYR HD2 H 6.785 . . 281 31 31 TYR HE1 H 6.568 . . 282 31 31 TYR HE2 H 6.568 . . 283 31 31 TYR C C 179.438 . . 284 31 31 TYR CA C 58.012 . . 285 31 31 TYR CB C 40.870 . . 286 31 31 TYR CD1 C 133.408 . . 287 31 31 TYR CD2 C 133.408 . . 288 31 31 TYR CE1 C 118.049 . . 289 31 31 TYR CE2 C 118.049 . . 290 31 31 TYR N N 126.778 . . 291 32 32 SER H H 9.767 . . 292 32 32 SER HA H 4.112 . . 293 32 32 SER HB2 H 3.930 . . 294 32 32 SER HB3 H 3.930 . . 295 32 32 SER C C 174.175 . . 296 32 32 SER CA C 61.407 . . 297 32 32 SER CB C 62.779 . . 298 32 32 SER N N 118.249 . . 299 33 33 ASP H H 7.702 . . 300 33 33 ASP HA H 4.734 . . 301 33 33 ASP HB2 H 3.144 . . 302 33 33 ASP HB3 H 2.576 . . 303 33 33 ASP C C 177.097 . . 304 33 33 ASP CA C 52.676 . . 305 33 33 ASP CB C 40.521 . . 306 33 33 ASP N N 119.614 . . 307 34 34 GLY H H 8.420 . . 308 34 34 GLY HA2 H 4.341 . . 309 34 34 GLY HA3 H 3.664 . . 310 34 34 GLY C C 174.828 . . 311 34 34 GLY CA C 45.293 . . 312 34 34 GLY N N 108.749 . . 313 35 35 THR H H 7.863 . . 314 35 35 THR HA H 4.297 . . 315 35 35 THR HB H 4.236 . . 316 35 35 THR HG2 H 1.147 . . 317 35 35 THR C C 173.074 . . 318 35 35 THR CA C 62.762 . . 319 35 35 THR CB C 71.079 . . 320 35 35 THR CG2 C 22.051 . . 321 35 35 THR N N 113.544 . . 322 36 36 LYS H H 8.374 . . 323 36 36 LYS HA H 5.927 . . 324 36 36 LYS HB2 H 1.616 . . 325 36 36 LYS HB3 H 1.616 . . 326 36 36 LYS HG2 H 1.540 . . 327 36 36 LYS HG3 H 1.416 . . 328 36 36 LYS HD2 H 1.568 . . 329 36 36 LYS HD3 H 1.568 . . 330 36 36 LYS HE2 H 2.904 . . 331 36 36 LYS HE3 H 2.904 . . 332 36 36 LYS C C 176.847 . . 333 36 36 LYS CA C 54.531 . . 334 36 36 LYS CB C 36.923 . . 335 36 36 LYS CG C 25.037 . . 336 36 36 LYS CD C 29.424 . . 337 36 36 LYS CE C 42.255 . . 338 36 36 LYS N N 118.248 . . 339 37 37 ALA H H 8.892 . . 340 37 37 ALA HA H 4.668 . . 341 37 37 ALA HB H 1.396 . . 342 37 37 ALA C C 175.556 . . 343 37 37 ALA CA C 51.377 . . 344 37 37 ALA CB C 23.537 . . 345 37 37 ALA N N 121.621 . . 346 38 38 ASP H H 8.983 . . 347 38 38 ASP HA H 4.860 . . 348 38 38 ASP HB2 H 2.970 . . 349 38 38 ASP HB3 H 2.678 . . 350 38 38 ASP C C 176.487 . . 351 38 38 ASP CA C 55.234 . . 352 38 38 ASP CB C 40.775 . . 353 38 38 ASP N N 121.602 . . 354 39 39 LEU H H 9.218 . . 355 39 39 LEU HA H 4.861 . . 356 39 39 LEU HB2 H 1.602 . . 357 39 39 LEU HB3 H 1.602 . . 358 39 39 LEU HG H 1.022 . . 359 39 39 LEU HD1 H 0.637 . . 360 39 39 LEU HD2 H 0.529 . . 361 39 39 LEU C C 177.565 . . 362 39 39 LEU CA C 53.590 . . 363 39 39 LEU CB C 43.933 . . 364 39 39 LEU CG C 26.276 . . 365 39 39 LEU CD1 C 21.762 . . 366 39 39 LEU CD2 C 21.762 . . 367 39 39 LEU N N 128.342 . . 368 40 40 THR H H 8.983 . . 369 40 40 THR HA H 4.526 . . 370 40 40 THR HB H 3.994 . . 371 40 40 THR HG2 H 1.515 . . 372 40 40 THR C C 174.562 . . 373 40 40 THR CA C 69.870 . . 374 40 40 THR CB C 69.268 . . 375 40 40 THR CG2 C 21.821 . . 376 40 40 THR N N 122.567 . . 377 41 41 SER H H 8.749 . . 378 41 41 SER HA H 4.465 . . 379 41 41 SER HB2 H 4.023 . . 380 41 41 SER HB3 H 4.023 . . 381 41 41 SER C C 174.686 . . 382 41 41 SER CA C 59.960 . . 383 41 41 SER CB C 63.643 . . 384 41 41 SER N N 109.895 . . 385 42 42 SER H H 8.056 . . 386 42 42 SER HA H 4.706 . . 387 42 42 SER HB2 H 3.731 . . 388 42 42 SER HB3 H 3.560 . . 389 42 42 SER C C 175.240 . . 390 42 42 SER CA C 59.742 . . 391 42 42 SER CB C 64.724 . . 392 42 42 SER N N 117.037 . . 393 43 43 VAL H H 7.498 . . 394 43 43 VAL HA H 4.312 . . 395 43 43 VAL HB H 1.563 . . 396 43 43 VAL HG1 H 0.595 . . 397 43 43 VAL HG2 H -0.091 . . 398 43 43 VAL C C 174.501 . . 399 43 43 VAL CA C 61.072 . . 400 43 43 VAL CB C 32.398 . . 401 43 43 VAL CG1 C 21.749 . . 402 43 43 VAL CG2 C 15.756 . . 403 43 43 VAL N N 113.914 . . 404 44 44 THR H H 9.020 . . 405 44 44 THR HA H 4.515 . . 406 44 44 THR HB H 3.905 . . 407 44 44 THR HG2 H 1.169 . . 408 44 44 THR C C 175.110 . . 409 44 44 THR CA C 62.468 . . 410 44 44 THR CB C 69.914 . . 411 44 44 THR CG2 C 21.767 . . 412 44 44 THR N N 116.194 . . 413 45 45 TRP H H 9.667 . . 414 45 45 TRP HA H 5.384 . . 415 45 45 TRP HB2 H 3.139 . . 416 45 45 TRP HB3 H 2.835 . . 417 45 45 TRP HD1 H 7.127 . . 418 45 45 TRP HE1 H 10.014 . . 419 45 45 TRP HE3 H 7.302 . . 420 45 45 TRP HZ2 H 7.305 . . 421 45 45 TRP HZ3 H 6.761 . . 422 45 45 TRP HH2 H 6.952 . . 423 45 45 TRP C C 176.565 . . 424 45 45 TRP CA C 56.734 . . 425 45 45 TRP CB C 31.495 . . 426 45 45 TRP CE3 C 120.711 . . 427 45 45 TRP CZ2 C 115.186 . . 428 45 45 TRP CZ3 C 121.767 . . 429 45 45 TRP CH2 C 124.864 . . 430 45 45 TRP N N 133.716 . . 431 45 45 TRP NE1 N 128.088 . . 432 46 46 SER H H 10.001 . . 433 46 46 SER HA H 4.620 . . 434 46 46 SER HB2 H 3.800 . . 435 46 46 SER HB3 H 3.800 . . 436 46 46 SER C C 171.333 . . 437 46 46 SER CA C 58.013 . . 438 46 46 SER CB C 65.605 . . 439 46 46 SER N N 117.142 . . 440 47 47 SER H H 8.594 . . 441 47 47 SER HA H 5.530 . . 442 47 47 SER HB2 H 3.627 . . 443 47 47 SER HB3 H 3.471 . . 444 47 47 SER C C 176.141 . . 445 47 47 SER CA C 53.591 . . 446 47 47 SER CB C 66.167 . . 447 47 47 SER N N 112.791 . . 448 48 48 SER H H 9.685 . . 449 48 48 SER HA H 4.289 . . 450 48 48 SER HB2 H 4.227 . . 451 48 48 SER HB3 H 4.227 . . 452 48 48 SER C C 174.767 . . 453 48 48 SER CA C 60.419 . . 454 48 48 SER CB C 62.630 . . 455 48 48 SER N N 122.562 . . 456 49 49 ASN H H 8.006 . . 457 49 49 ASN HA H 4.733 . . 458 49 49 ASN HB2 H 2.926 . . 459 49 49 ASN HB3 H 2.712 . . 460 49 49 ASN C C 175.845 . . 461 49 49 ASN CA C 53.566 . . 462 49 49 ASN CB C 38.084 . . 463 49 49 ASN N N 118.253 . . 464 50 50 GLN HA H 4.544 . . 465 50 50 GLN HB2 H 2.188 . . 466 50 50 GLN HB3 H 2.060 . . 467 50 50 GLN HG2 H 2.585 . . 468 50 50 GLN HG3 H 2.520 . . 469 50 50 GLN C C 175.944 . . 470 50 50 GLN CA C 57.462 . . 471 50 50 GLN CB C 28.913 . . 472 50 50 GLN CG C 34.915 . . 473 51 51 SER H H 8.205 . . 474 51 51 SER HA H 4.302 . . 475 51 51 SER HB2 H 3.975 . . 476 51 51 SER HB3 H 3.889 . . 477 51 51 SER C C 173.524 . . 478 51 51 SER CA C 59.973 . . 479 51 51 SER CB C 62.832 . . 480 51 51 SER N N 113.229 . . 481 52 52 GLN H H 7.277 . . 482 52 52 GLN HA H 4.558 . . 483 52 52 GLN HB2 H 1.912 . . 484 52 52 GLN HB3 H 1.726 . . 485 52 52 GLN HG2 H 2.123 . . 486 52 52 GLN HG3 H 2.123 . . 487 52 52 GLN C C 176.697 . . 488 52 52 GLN CA C 56.116 . . 489 52 52 GLN CB C 29.584 . . 490 52 52 GLN CG C 32.894 . . 491 52 52 GLN N N 116.510 . . 492 53 53 ALA H H 8.150 . . 493 53 53 ALA HA H 4.908 . . 494 53 53 ALA HB H 0.984 . . 495 53 53 ALA C C 174.225 . . 496 53 53 ALA CA C 52.378 . . 497 53 53 ALA CB C 22.096 . . 498 53 53 ALA N N 119.325 . . 499 54 54 LYS H H 8.397 . . 500 54 54 LYS HA H 4.909 . . 501 54 54 LYS HB2 H 1.686 . . 502 54 54 LYS HB3 H 1.686 . . 503 54 54 LYS HG2 H 1.495 . . 504 54 54 LYS HG3 H 1.347 . . 505 54 54 LYS HD2 H 1.751 . . 506 54 54 LYS HD3 H 1.751 . . 507 54 54 LYS HE2 H 2.887 . . 508 54 54 LYS HE3 H 2.887 . . 509 54 54 LYS C C 173.892 . . 510 54 54 LYS CA C 53.762 . . 511 54 54 LYS CB C 36.108 . . 512 54 54 LYS CG C 25.135 . . 513 54 54 LYS CD C 29.512 . . 514 54 54 LYS CE C 42.032 . . 515 54 54 LYS N N 120.764 . . 516 55 55 VAL H H 8.748 . . 517 55 55 VAL HA H 4.933 . . 518 55 55 VAL HB H 1.581 . . 519 55 55 VAL HG1 H 0.771 . . 520 55 55 VAL HG2 H 0.388 . . 521 55 55 VAL C C 172.770 . . 522 55 55 VAL CA C 58.070 . . 523 55 55 VAL CB C 34.874 . . 524 55 55 VAL CG1 C 18.128 . . 525 55 55 VAL CG2 C 21.570 . . 526 55 55 VAL N N 118.409 . . 527 56 56 SER H H 7.851 . . 528 56 56 SER HA H 4.364 . . 529 56 56 SER HB2 H 3.747 . . 530 56 56 SER HB3 H 3.747 . . 531 56 56 SER C C 174.635 . . 532 56 56 SER CA C 57.399 . . 533 56 56 SER CB C 63.633 . . 534 56 56 SER N N 119.976 . . 535 57 57 ASN H H 9.190 . . 536 57 57 ASN HA H 5.257 . . 537 57 57 ASN HB2 H 3.135 . . 538 57 57 ASN HB3 H 2.639 . . 539 57 57 ASN HD21 H 8.416 . . 540 57 57 ASN HD22 H 8.000 . . 541 57 57 ASN C C 174.450 . . 542 57 57 ASN CA C 53.388 . . 543 57 57 ASN CB C 41.530 . . 544 57 57 ASN N N 124.627 . . 545 57 57 ASN ND2 N 118.303 . . 546 58 58 ALA H H 8.121 . . 547 58 58 ALA HA H 4.338 . . 548 58 58 ALA HB H 1.382 . . 549 58 58 ALA C C 178.628 . . 550 58 58 ALA CA C 52.228 . . 551 58 58 ALA CB C 18.910 . . 552 58 58 ALA N N 127.007 . . 553 59 59 SER H H 8.767 . . 554 59 59 SER HA H 4.888 . . 555 59 59 SER HB2 H 3.951 . . 556 59 59 SER HB3 H 3.951 . . 557 59 59 SER C C 176.729 . . 558 59 59 SER CA C 62.500 . . 559 59 59 SER CB C 63.113 . . 560 59 59 SER N N 116.407 . . 561 60 60 GLU H H 9.190 . . 562 60 60 GLU HA H 4.232 . . 563 60 60 GLU HB2 H 2.142 . . 564 60 60 GLU HB3 H 2.047 . . 565 60 60 GLU HG2 H 2.369 . . 566 60 60 GLU HG3 H 2.369 . . 567 60 60 GLU C C 177.467 . . 568 60 60 GLU CA C 58.716 . . 569 60 60 GLU CB C 29.611 . . 570 60 60 GLU CG C 36.779 . . 571 60 60 GLU N N 117.093 . . 572 61 61 THR H H 7.369 . . 573 61 61 THR HA H 4.820 . . 574 61 61 THR HB H 4.695 . . 575 61 61 THR HG2 H 1.016 . . 576 61 61 THR C C 173.068 . . 577 61 61 THR CA C 59.191 . . 578 61 61 THR CB C 69.219 . . 579 61 61 THR CG2 C 21.310 . . 580 61 61 THR N N 107.270 . . 581 62 62 LYS H H 6.924 . . 582 62 62 LYS HA H 3.686 . . 583 62 62 LYS HB2 H 1.890 . . 584 62 62 LYS HB3 H 1.890 . . 585 62 62 LYS HG2 H 1.673 . . 586 62 62 LYS HG3 H 1.673 . . 587 62 62 LYS HD2 H 1.961 . . 588 62 62 LYS HD3 H 1.961 . . 589 62 62 LYS HE2 H 3.350 . . 590 62 62 LYS HE3 H 3.227 . . 591 62 62 LYS C C 178.225 . . 592 62 62 LYS CA C 58.121 . . 593 62 62 LYS CB C 33.290 . . 594 62 62 LYS CG C 26.137 . . 595 62 62 LYS CD C 30.831 . . 596 62 62 LYS CE C 43.006 . . 597 62 62 LYS N N 122.917 . . 598 63 63 GLY H H 7.966 . . 599 63 63 GLY HA2 H 2.866 . . 600 63 63 GLY HA3 H 0.990 . . 601 63 63 GLY C C 171.831 . . 602 63 63 GLY CA C 44.355 . . 603 63 63 GLY N N 111.784 . . 604 64 64 LEU H H 7.785 . . 605 64 64 LEU HA H 4.060 . . 606 64 64 LEU HB2 H 1.831 . . 607 64 64 LEU HB3 H 1.831 . . 608 64 64 LEU HG H 1.263 . . 609 64 64 LEU HD1 H 0.557 . . 610 64 64 LEU HD2 H 0.547 . . 611 64 64 LEU C C 176.666 . . 612 64 64 LEU CA C 55.563 . . 613 64 64 LEU CB C 43.073 . . 614 64 64 LEU CG C 25.925 . . 615 64 64 LEU CD1 C 25.269 . . 616 64 64 LEU CD2 C 22.451 . . 617 64 64 LEU N N 120.854 . . 618 65 65 VAL H H 8.973 . . 619 65 65 VAL HA H 4.636 . . 620 65 65 VAL HB H 1.988 . . 621 65 65 VAL HG1 H 0.459 . . 622 65 65 VAL HG2 H 0.212 . . 623 65 65 VAL C C 174.956 . . 624 65 65 VAL CA C 61.323 . . 625 65 65 VAL CB C 32.996 . . 626 65 65 VAL CG1 C 21.560 . . 627 65 65 VAL CG2 C 22.621 . . 628 65 65 VAL N N 135.184 . . 629 66 66 THR H H 8.947 . . 630 66 66 THR HA H 4.774 . . 631 66 66 THR HB H 3.543 . . 632 66 66 THR HG2 H 0.982 . . 633 66 66 THR C C 174.266 . . 634 66 66 THR CA C 61.225 . . 635 66 66 THR CB C 71.190 . . 636 66 66 THR N N 121.955 . . 637 67 67 GLY H H 9.201 . . 638 67 67 GLY HA2 H 3.944 . . 639 67 67 GLY HA3 H 3.425 . . 640 67 67 GLY C C 172.326 . . 641 67 67 GLY CA C 46.232 . . 642 67 67 GLY N N 114.304 . . 643 68 68 ILE H H 8.927 . . 644 68 68 ILE HA H 4.123 . . 645 68 68 ILE HG12 H 1.360 . . 646 68 68 ILE HG13 H 1.360 . . 647 68 68 ILE HG2 H 0.835 . . 648 68 68 ILE HD1 H 0.743 . . 649 68 68 ILE C C 175.021 . . 650 68 68 ILE CA C 61.608 . . 651 68 68 ILE CB C 39.154 . . 652 68 68 ILE CG1 C 26.075 . . 653 68 68 ILE CG2 C 17.976 . . 654 68 68 ILE CD1 C 11.085 . . 655 68 68 ILE N N 126.492 . . 656 69 69 ALA H H 8.413 . . 657 69 69 ALA HA H 4.395 . . 658 69 69 ALA HB H 1.473 . . 659 69 69 ALA C C 174.111 . . 660 69 69 ALA CA C 51.859 . . 661 69 69 ALA CB C 22.057 . . 662 69 69 ALA N N 122.378 . . 663 70 70 SER H H 8.109 . . 664 70 70 SER HA H 4.013 . . 665 70 70 SER HB2 H 3.780 . . 666 70 70 SER HB3 H 3.780 . . 667 70 70 SER C C 174.180 . . 668 70 70 SER CA C 58.620 . . 669 70 70 SER CB C 64.114 . . 670 70 70 SER N N 110.668 . . 671 71 71 GLY H H 8.055 . . 672 71 71 GLY HA2 H 4.305 . . 673 71 71 GLY HA3 H 3.795 . . 674 71 71 GLY C C 170.868 . . 675 71 71 GLY CA C 44.343 . . 676 71 71 GLY N N 108.506 . . 677 72 72 ASN H H 8.238 . . 678 72 72 ASN HA H 4.892 . . 679 72 72 ASN HB2 H 2.594 . . 680 72 72 ASN HB3 H 2.594 . . 681 72 72 ASN C C 171.109 . . 682 72 72 ASN CA C 51.409 . . 683 72 72 ASN CB C 39.972 . . 684 72 72 ASN N N 116.234 . . 685 73 73 PRO HB2 H 2.362 . . 686 73 73 PRO HB3 H 2.362 . . 687 73 73 PRO HG2 H 1.918 . . 688 73 73 PRO HG3 H 1.918 . . 689 73 73 PRO C C 173.522 . . 690 73 73 PRO CA C 63.322 . . 691 73 73 PRO CB C 32.053 . . 692 73 73 PRO CD C 49.327 . . 693 74 74 THR H H 8.775 . . 694 74 74 THR HA H 4.399 . . 695 74 74 THR HB H 3.863 . . 696 74 74 THR HG2 H 1.119 . . 697 74 74 THR C C 173.467 . . 698 74 74 THR CA C 61.852 . . 699 74 74 THR CB C 70.609 . . 700 74 74 THR N N 115.192 . . 701 75 75 ILE HA H 4.883 . . 702 75 75 ILE HB H 1.830 . . 703 75 75 ILE HD1 H 0.390 . . 704 75 75 ILE CA C 61.787 . . 705 75 75 ILE CB C 36.867 . . 706 75 75 ILE CG1 C 26.349 . . 707 75 75 ILE CG2 C 17.349 . . 708 75 75 ILE CD1 C 7.693 . . 709 76 76 ILE H H 8.982 . . 710 76 76 ILE HA H 4.675 . . 711 76 76 ILE HB H 1.659 . . 712 76 76 ILE HG12 H 1.321 . . 713 76 76 ILE HG13 H 1.321 . . 714 76 76 ILE HG2 H 0.731 . . 715 76 76 ILE HD1 H 0.631 . . 716 76 76 ILE C C 173.870 . . 717 76 76 ILE CA C 60.543 . . 718 76 76 ILE CB C 40.920 . . 719 76 76 ILE CG1 C 29.288 . . 720 76 76 ILE CG2 C 18.320 . . 721 76 76 ILE CD1 C 14.428 . . 722 76 76 ILE N N 126.694 . . 723 77 77 ALA H H 8.431 . . 724 77 77 ALA HA H 4.499 . . 725 77 77 ALA HB H 0.079 . . 726 77 77 ALA C C 175.857 . . 727 77 77 ALA CA C 49.793 . . 728 77 77 ALA CB C 21.672 . . 729 77 77 ALA N N 126.455 . . 730 78 78 THR H H 8.135 . . 731 78 78 THR HA H 4.849 . . 732 78 78 THR HB H 3.668 . . 733 78 78 THR HG2 H 1.062 . . 734 78 78 THR C C 173.211 . . 735 78 78 THR CA C 61.343 . . 736 78 78 THR CB C 71.627 . . 737 78 78 THR CG2 C 21.835 . . 738 78 78 THR N N 116.767 . . 739 79 79 TYR H H 9.136 . . 740 79 79 TYR HA H 4.629 . . 741 79 79 TYR HB2 H 2.807 . . 742 79 79 TYR HB3 H 2.473 . . 743 79 79 TYR HD1 H 6.920 . . 744 79 79 TYR HD2 H 6.920 . . 745 79 79 TYR HE1 H 6.814 . . 746 79 79 TYR HE2 H 6.814 . . 747 79 79 TYR C C 174.921 . . 748 79 79 TYR CA C 57.506 . . 749 79 79 TYR CB C 40.572 . . 750 79 79 TYR CD1 C 132.917 . . 751 79 79 TYR CD2 C 132.917 . . 752 79 79 TYR CE1 C 118.630 . . 753 79 79 TYR CE2 C 118.630 . . 754 79 79 TYR N N 127.950 . . 755 80 80 GLY H H 8.786 . . 756 80 80 GLY HA2 H 3.828 . . 757 80 80 GLY HA3 H 3.454 . . 758 80 80 GLY C C 174.902 . . 759 80 80 GLY CA C 46.869 . . 760 80 80 GLY N N 118.393 . . 761 81 81 SER H H 7.878 . . 762 81 81 SER HA H 4.348 . . 763 81 81 SER HB2 H 4.019 . . 764 81 81 SER HB3 H 3.840 . . 765 81 81 SER C C 173.279 . . 766 81 81 SER CA C 58.658 . . 767 81 81 SER CB C 63.490 . . 768 81 81 SER N N 113.872 . . 769 82 82 VAL H H 7.845 . . 770 82 82 VAL HA H 4.249 . . 771 82 82 VAL HB H 1.997 . . 772 82 82 VAL HG1 H 0.808 . . 773 82 82 VAL HG2 H 0.691 . . 774 82 82 VAL C C 173.455 . . 775 82 82 VAL CA C 61.652 . . 776 82 82 VAL CB C 33.466 . . 777 82 82 VAL CG1 C 21.270 . . 778 82 82 VAL CG2 C 21.904 . . 779 82 82 VAL N N 124.320 . . 780 83 83 SER H H 8.549 . . 781 83 83 SER HA H 5.507 . . 782 83 83 SER HB2 H 3.575 . . 783 83 83 SER HB3 H 3.575 . . 784 83 83 SER C C 173.841 . . 785 83 83 SER CA C 56.624 . . 786 83 83 SER CB C 66.733 . . 787 83 83 SER N N 119.056 . . 788 84 84 GLY H H 8.957 . . 789 84 84 GLY HA2 H 4.685 . . 790 84 84 GLY HA3 H 3.581 . . 791 84 84 GLY C C 171.253 . . 792 84 84 GLY CA C 44.283 . . 793 84 84 GLY N N 111.431 . . 794 85 85 ASN H H 8.752 . . 795 85 85 ASN HA H 5.899 . . 796 85 85 ASN HB2 H 2.632 . . 797 85 85 ASN HB3 H 2.531 . . 798 85 85 ASN HD21 H 7.402 . . 799 85 85 ASN HD22 H 6.837 . . 800 85 85 ASN C C 174.553 . . 801 85 85 ASN CA C 52.794 . . 802 85 85 ASN CB C 43.146 . . 803 85 85 ASN N N 114.909 . . 804 85 85 ASN ND2 N 114.862 . . 805 86 86 THR H H 8.922 . . 806 86 86 THR HA H 4.677 . . 807 86 86 THR HB H 4.163 . . 808 86 86 THR HG2 H 1.212 . . 809 86 86 THR C C 170.890 . . 810 86 86 THR CA C 61.715 . . 811 86 86 THR CB C 70.636 . . 812 86 86 THR CG2 C 19.784 . . 813 86 86 THR N N 114.501 . . 814 87 87 ILE H H 8.020 . . 815 87 87 ILE HA H 4.542 . . 816 87 87 ILE HB H 1.746 . . 817 87 87 ILE HG12 H 1.164 . . 818 87 87 ILE HG13 H 1.164 . . 819 87 87 ILE HG2 H 0.829 . . 820 87 87 ILE HD1 H 0.725 . . 821 87 87 ILE C C 175.495 . . 822 87 87 ILE CA C 61.243 . . 823 87 87 ILE CB C 39.423 . . 824 87 87 ILE CG1 C 27.981 . . 825 87 87 ILE CG2 C 17.446 . . 826 87 87 ILE CD1 C 13.066 . . 827 87 87 ILE N N 125.857 . . 828 88 88 LEU H H 8.797 . . 829 88 88 LEU HA H 4.683 . . 830 88 88 LEU HB2 H 1.590 . . 831 88 88 LEU HB3 H 1.590 . . 832 88 88 LEU HD1 H 1.387 . . 833 88 88 LEU HD2 H 1.387 . . 834 88 88 LEU C C 174.979 . . 835 88 88 LEU CA C 53.738 . . 836 88 88 LEU CB C 45.636 . . 837 88 88 LEU CG C 26.431 . . 838 88 88 LEU CD1 C 25.364 . . 839 88 88 LEU CD2 C 19.592 . . 840 88 88 LEU N N 129.304 . . 841 89 89 THR H H 7.882 . . 842 89 89 THR HA H 4.749 . . 843 89 89 THR HB H 3.982 . . 844 89 89 THR HG2 H 1.109 . . 845 89 89 THR C C 173.269 . . 846 89 89 THR CA C 62.794 . . 847 89 89 THR CB C 70.202 . . 848 89 89 THR CG2 C 22.000 . . 849 89 89 THR N N 117.751 . . 850 90 90 VAL H H 9.139 . . 851 90 90 VAL HA H 4.837 . . 852 90 90 VAL HB H 2.194 . . 853 90 90 VAL HG1 H 0.695 . . 854 90 90 VAL HG2 H 0.554 . . 855 90 90 VAL C C 176.460 . . 856 90 90 VAL CA C 60.411 . . 857 90 90 VAL CB C 31.659 . . 858 90 90 VAL CG1 C 20.095 . . 859 90 90 VAL CG2 C 22.243 . . 860 90 90 VAL N N 127.485 . . 861 91 91 ASN H H 8.992 . . 862 91 91 ASN HA H 4.839 . . 863 91 91 ASN HB2 H 2.717 . . 864 91 91 ASN HB3 H 2.717 . . 865 91 91 ASN C C 174.311 . . 866 91 91 ASN CA C 52.779 . . 867 91 91 ASN CB C 40.777 . . 868 91 91 ASN N N 126.674 . . 869 92 92 LYS H H 8.556 . . 870 92 92 LYS HA H 4.418 . . 871 92 92 LYS HB2 H 1.857 . . 872 92 92 LYS HB3 H 1.857 . . 873 92 92 LYS HG2 H 1.449 . . 874 92 92 LYS HG3 H 1.449 . . 875 92 92 LYS HD2 H 1.717 . . 876 92 92 LYS HD3 H 1.717 . . 877 92 92 LYS HE2 H 3.003 . . 878 92 92 LYS HE3 H 3.003 . . 879 92 92 LYS C C 176.757 . . 880 92 92 LYS CA C 56.470 . . 881 92 92 LYS CB C 33.302 . . 882 92 92 LYS CG C 24.867 . . 883 92 92 LYS CD C 29.245 . . 884 92 92 LYS CE C 42.218 . . 885 92 92 LYS N N 122.622 . . 886 93 93 THR H H 8.439 . . 887 93 93 THR HA H 4.315 . . 888 93 93 THR HB H 4.174 . . 889 93 93 THR HG2 H 1.195 . . 890 93 93 THR C C 174.018 . . 891 93 93 THR CA C 62.060 . . 892 93 93 THR CB C 69.715 . . 893 93 93 THR CG2 C 22.601 . . 894 93 93 THR N N 119.358 . . 895 94 94 ASP H H 8.583 . . 896 94 94 ASP HA H 4.665 . . 897 94 94 ASP HB2 H 2.720 . . 898 94 94 ASP HB3 H 2.626 . . 899 94 94 ASP C C 175.464 . . 900 94 94 ASP CA C 54.515 . . 901 94 94 ASP CB C 41.117 . . 902 94 94 ASP N N 124.142 . . 903 95 95 THR H H 7.821 . . 904 95 95 THR HA H 4.083 . . 905 95 95 THR HB H 4.213 . . 906 95 95 THR HG2 H 1.144 . . 907 95 95 THR C C 179.233 . . 908 95 95 THR CA C 63.216 . . 909 95 95 THR CB C 70.582 . . 910 95 95 THR N N 119.111 . . stop_ save_