data_6396 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift Assignment for mouse Roadblock/LC7 domain BC029172 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Vinarov Dmitriy A. . 3 Tyler Ejan M. . 4 Shahan Mark N. . 5 "Loushin Newman" Carrie . . 6 Tyler Robert C. . 7 Lee Min S. . 8 Markley John L. . stop_ _BMRB_accession_number 6396 _BMRB_flat_file_name bmr6396.str _Entry_type new _Submission_date 2004-11-22 _Accession_date 2004-11-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 517 '15N chemical shifts' 108 '13C chemical shifts' 399 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Chemical shift Assignment for mouse Roadblock/LC7 domain BC029172 ; _Citation_status "in preparation" _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Vinarov Dmitriy A. . 3 Tyler Ejan M. . 4 Shahan Mark N. . 5 "Loushin Newman" Carrie . . 6 Tyler Robert C. . 7 Lee Min S. . 8 Markley John L. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BC029172 _Abbreviation_common BC029172 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BC029172 $Roadblock/LC_domain stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_Roadblock/LC_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BC029172 _Name_variant . _Abbreviation_common BC029172 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GHHHHHHLEAEVEETLKRLQ SQKGVQGIIVVNTEGIPIKS TMDNPTTTQYANLMHNFILK ARSTVREIDPQNDLTFLRIR SKKNEIMVAPDKDYFLIVIQ NPTE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 LEU 9 GLU 10 ALA 11 GLU 12 VAL 13 GLU 14 GLU 15 THR 16 LEU 17 LYS 18 ARG 19 LEU 20 GLN 21 SER 22 GLN 23 LYS 24 GLY 25 VAL 26 GLN 27 GLY 28 ILE 29 ILE 30 VAL 31 VAL 32 ASN 33 THR 34 GLU 35 GLY 36 ILE 37 PRO 38 ILE 39 LYS 40 SER 41 THR 42 MET 43 ASP 44 ASN 45 PRO 46 THR 47 THR 48 THR 49 GLN 50 TYR 51 ALA 52 ASN 53 LEU 54 MET 55 HIS 56 ASN 57 PHE 58 ILE 59 LEU 60 LYS 61 ALA 62 ARG 63 SER 64 THR 65 VAL 66 ARG 67 GLU 68 ILE 69 ASP 70 PRO 71 GLN 72 ASN 73 ASP 74 LEU 75 THR 76 PHE 77 LEU 78 ARG 79 ILE 80 ARG 81 SER 82 LYS 83 LYS 84 ASN 85 GLU 86 ILE 87 MET 88 VAL 89 ALA 90 PRO 91 ASP 92 LYS 93 ASP 94 TYR 95 PHE 96 LEU 97 ILE 98 VAL 99 ILE 100 GLN 101 ASN 102 PRO 103 THR 104 GLU stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Roadblock/LC_domain "house mouse" 10090 Eubacteria Animalia Mus musculus 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 $Roadblock/LC_domain "cell free synthesis" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Roadblock/LC_domain 1 mM "[U-15N; U-13C]" "Sodium Chloride" 100 mM . "Sodium Acetate" 10 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-NOESY 3D 13C-NOESY ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 pH temperature 298 0.2 K pressure 1 0.05 atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 0.0 internal direct . . . 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect . . . 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name BC029172 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 HIS CA C 55.502 0.15 1 2 6 HIS CB C 29.681 0.15 1 3 7 HIS C C 174.433 0.15 1 4 7 HIS CA C 55.572 0.15 1 5 7 HIS CB C 29.441 0.15 1 6 7 HIS HA H 4.699 0.05 2 7 7 HIS HB2 H 3.241 0.05 2 8 7 HIS H H 8.697 0.05 1 9 7 HIS N N 120.735 0.15 1 10 8 LEU C C 176.775 0.15 1 11 8 LEU CA C 55.722 0.15 1 12 8 LEU CB C 42.605 0.15 1 13 8 LEU CD1 C 24.649 0.15 1 14 8 LEU HA H 4.259 0.05 2 15 8 LEU HB2 H 1.574 0.05 2 16 8 LEU H H 8.657 0.05 1 17 8 LEU N N 124.364 0.15 1 18 8 LEU HD1 H 0.705 0.05 2 19 9 GLU C C 177.691 0.15 1 20 9 GLU CA C 58.572 0.15 1 21 9 GLU CB C 29.383 0.15 1 22 9 GLU CG C 36.880 0.15 1 23 9 GLU HA H 4.101 0.05 2 24 9 GLU HB2 H 2.090 0.05 2 25 9 GLU HB3 H 2.222 0.05 2 26 9 GLU HG2 H 2.516 0.05 2 27 9 GLU H H 9.020 0.05 1 28 9 GLU N N 121.886 0.15 1 29 10 ALA C C 179.926 0.15 1 30 10 ALA CA C 55.226 0.15 1 31 10 ALA CB C 18.512 0.15 1 32 10 ALA HA H 4.147 0.05 2 33 10 ALA H H 8.493 0.05 1 34 10 ALA N N 124.668 0.15 1 35 10 ALA HB H 1.489 0.05 1 36 11 GLU C C 179.016 0.15 1 37 11 GLU CA C 59.295 0.15 1 38 11 GLU CB C 29.197 0.15 1 39 11 GLU CG C 35.937 0.15 1 40 11 GLU HA H 4.153 0.05 2 41 11 GLU HB2 H 2.138 0.05 2 42 11 GLU HG2 H 2.214 0.05 2 43 11 GLU HG3 H 2.423 0.05 2 44 11 GLU H H 8.773 0.05 1 45 11 GLU N N 117.492 0.15 1 46 12 VAL C C 177.580 0.15 1 47 12 VAL CA C 65.550 0.15 1 48 12 VAL CB C 31.551 0.15 1 49 12 VAL CG1 C 22.429 0.15 1 50 12 VAL CG2 C 21.494 0.15 1 51 12 VAL HA H 3.755 0.05 2 52 12 VAL HB H 2.125 0.05 2 53 12 VAL H H 7.687 0.05 1 54 12 VAL N N 120.129 0.15 1 55 12 VAL HG1 H 0.935 0.05 2 56 12 VAL HG2 H 0.793 0.05 2 57 13 GLU C C 179.245 0.15 1 58 13 GLU CA C 59.737 0.15 1 59 13 GLU CB C 29.102 0.15 1 60 13 GLU CG C 35.941 0.15 1 61 13 GLU HA H 3.951 0.05 2 62 13 GLU HB2 H 2.112 0.05 2 63 13 GLU HG2 H 2.208 0.05 2 64 13 GLU HG3 H 2.365 0.05 2 65 13 GLU H H 7.934 0.05 1 66 13 GLU N N 119.599 0.15 1 67 14 GLU C C 179.045 0.15 1 68 14 GLU CA C 59.325 0.15 1 69 14 GLU CB C 29.123 0.15 1 70 14 GLU CG C 35.645 0.15 1 71 14 GLU HA H 4.063 0.05 2 72 14 GLU HB2 H 2.138 0.05 2 73 14 GLU HG2 H 2.396 0.05 2 74 14 GLU H H 8.233 0.05 1 75 14 GLU N N 119.011 0.15 1 76 15 THR C C 175.948 0.15 1 77 15 THR CA C 67.132 0.15 1 78 15 THR CB C 68.394 0.15 1 79 15 THR CG2 C 21.858 0.15 1 80 15 THR HA H 3.900 0.05 2 81 15 THR HB H 4.370 0.05 2 82 15 THR H H 7.947 0.05 1 83 15 THR N N 119.029 0.15 1 84 15 THR HG2 H 1.211 0.05 1 85 16 LEU C C 178.510 0.15 1 86 16 LEU CA C 59.008 0.15 1 87 16 LEU CB C 41.401 0.15 1 88 16 LEU CD1 C 25.395 0.15 1 89 16 LEU CD2 C 24.150 0.15 1 90 16 LEU CG C 27.543 0.15 1 91 16 LEU HA H 3.851 0.05 2 92 16 LEU HB2 H 1.621 0.05 2 93 16 LEU HB3 H 1.740 0.05 2 94 16 LEU HG H 1.733 0.05 2 95 16 LEU H H 8.350 0.05 1 96 16 LEU N N 121.427 0.15 1 97 16 LEU HD1 H 0.727 0.05 2 98 16 LEU HD2 H 0.723 0.05 2 99 17 LYS C C 179.422 0.15 1 100 17 LYS CA C 59.501 0.15 1 101 17 LYS CB C 32.450 0.15 1 102 17 LYS CD C 29.431 0.15 1 103 17 LYS CG C 25.341 0.15 1 104 17 LYS HA H 4.032 0.05 2 105 17 LYS HB2 H 1.927 0.05 2 106 17 LYS HD2 H 1.714 0.05 2 107 17 LYS HE2 H 2.972 0.05 2 108 17 LYS HG2 H 1.433 0.05 2 109 17 LYS HG3 H 1.610 0.05 2 110 17 LYS H H 7.934 0.05 1 111 17 LYS N N 118.521 0.15 1 112 18 ARG C C 179.586 0.15 1 113 18 ARG CA C 59.233 0.15 1 114 18 ARG CB C 30.145 0.15 1 115 18 ARG CD C 43.475 0.15 1 116 18 ARG CG C 27.804 0.15 1 117 18 ARG HA H 4.127 0.05 2 118 18 ARG HB2 H 1.999 0.05 2 119 18 ARG HD2 H 3.255 0.05 2 120 18 ARG HE H 7.485 0.05 2 121 18 ARG HG2 H 1.618 0.05 2 122 18 ARG HG3 H 1.799 0.05 2 123 18 ARG H H 7.835 0.05 1 124 18 ARG N N 119.317 0.15 1 125 18 ARG NE N 84.063 0.15 1 126 19 LEU C C 178.668 0.15 1 127 19 LEU CA C 57.413 0.15 1 128 19 LEU CB C 42.884 0.15 1 129 19 LEU CD1 C 22.969 0.15 1 130 19 LEU CG C 26.722 0.15 1 131 19 LEU HA H 4.135 0.05 2 132 19 LEU HB2 H 1.377 0.05 2 133 19 LEU HB3 H 1.896 0.05 2 134 19 LEU HG H 0.862 0.05 2 135 19 LEU H H 8.219 0.05 1 136 19 LEU N N 120.109 0.15 1 137 19 LEU HD1 H 0.875 0.05 2 138 20 GLN C C 176.435 0.15 1 139 20 GLN CA C 58.223 0.15 1 140 20 GLN CB C 28.996 0.15 1 141 20 GLN CG C 34.591 0.15 1 142 20 GLN HA H 3.996 0.05 2 143 20 GLN HB2 H 2.163 0.05 2 144 20 GLN HE21 H 6.774 0.05 2 145 20 GLN HE22 H 7.371 0.05 2 146 20 GLN HG3 H 2.437 0.05 2 147 20 GLN H H 8.263 0.05 1 148 20 GLN N N 116.038 0.15 1 149 20 GLN NE2 N 110.496 0.15 1 150 21 SER C C 174.205 0.15 1 151 21 SER CA C 58.529 0.15 1 152 21 SER CB C 64.018 0.15 1 153 21 SER HA H 4.523 0.05 2 154 21 SER HB2 H 4.015 0.05 2 155 21 SER H H 7.491 0.05 1 156 21 SER N N 111.765 0.15 1 157 22 GLN C C 176.005 0.15 1 158 22 GLN CA C 55.853 0.15 1 159 22 GLN CB C 29.357 0.15 1 160 22 GLN CG C 34.220 0.15 1 161 22 GLN HA H 4.301 0.05 2 162 22 GLN HB2 H 2.154 0.05 2 163 22 GLN HB3 H 2.204 0.05 2 164 22 GLN HE21 H 6.841 0.05 2 165 22 GLN HE22 H 7.433 0.05 2 166 22 GLN HG2 H 2.447 0.05 2 167 22 GLN HG3 H 2.530 0.05 2 168 22 GLN H H 7.570 0.05 1 169 22 GLN N N 122.210 0.15 1 170 22 GLN NE2 N 111.656 0.15 1 171 23 LYS C C 177.818 0.15 1 172 23 LYS CA C 57.645 0.15 1 173 23 LYS CB C 32.523 0.15 1 174 23 LYS CD C 29.196 0.15 1 175 23 LYS CE C 42.138 0.15 1 176 23 LYS CG C 24.857 0.15 1 177 23 LYS HA H 4.189 0.05 2 178 23 LYS HB2 H 1.839 0.05 2 179 23 LYS HD2 H 1.735 0.05 2 180 23 LYS HE2 H 3.024 0.05 2 181 23 LYS HG2 H 1.473 0.05 2 182 23 LYS H H 8.597 0.05 1 183 23 LYS N N 124.610 0.15 1 184 24 GLY C C 174.553 0.15 1 185 24 GLY CA C 45.834 0.15 1 186 24 GLY HA2 H 4.268 0.05 2 187 24 GLY HA3 H 3.834 0.05 2 188 24 GLY H H 8.865 0.05 1 189 24 GLY N N 111.561 0.15 1 190 25 VAL C C 176.306 0.15 1 191 25 VAL CA C 64.891 0.15 1 192 25 VAL CB C 31.947 0.15 1 193 25 VAL CG1 C 22.936 0.15 1 194 25 VAL CG2 C 21.694 0.15 1 195 25 VAL HA H 3.874 0.05 2 196 25 VAL HB H 2.200 0.05 2 197 25 VAL H H 7.652 0.05 1 198 25 VAL N N 121.043 0.15 1 199 25 VAL HG1 H 0.954 0.05 2 200 25 VAL HG2 H 0.858 0.05 2 201 26 GLN C C 176.812 0.15 1 202 26 GLN CA C 56.175 0.15 1 203 26 GLN CB C 29.904 0.15 1 204 26 GLN CG C 33.788 0.15 1 205 26 GLN HA H 4.429 0.05 2 206 26 GLN HB2 H 1.670 0.05 2 207 26 GLN HB3 H 2.067 0.05 2 208 26 GLN HE21 H 6.801 0.05 2 209 26 GLN HE22 H 7.454 0.05 2 210 26 GLN HG3 H 2.378 0.05 2 211 26 GLN H H 9.622 0.05 1 212 26 GLN N N 128.444 0.15 1 213 26 GLN NE2 N 110.039 0.15 1 214 27 GLY C C 169.783 0.15 1 215 27 GLY CA C 45.725 0.15 1 216 27 GLY HA2 H 4.049 0.05 2 217 27 GLY H H 7.800 0.05 1 218 27 GLY N N 106.069 0.15 1 219 28 ILE C C 174.107 0.15 1 220 28 ILE CA C 60.461 0.15 1 221 28 ILE CB C 42.651 0.15 1 222 28 ILE CD1 C 16.407 0.15 1 223 28 ILE CG1 C 28.386 0.15 1 224 28 ILE CG2 C 19.008 0.15 1 225 28 ILE HA H 5.186 0.05 2 226 28 ILE HB H 1.575 0.05 2 227 28 ILE HG12 H 1.051 0.05 2 228 28 ILE HG13 H 1.544 0.05 2 229 28 ILE H H 8.154 0.05 1 230 28 ILE N N 118.945 0.15 1 231 28 ILE HD1 H 0.859 0.05 1 232 28 ILE HG2 H 0.823 0.05 1 233 29 ILE C C 174.113 0.15 1 234 29 ILE CA C 60.617 0.15 1 235 29 ILE CB C 42.978 0.15 1 236 29 ILE CD1 C 16.456 0.15 1 237 29 ILE CG2 C 18.751 0.15 1 238 29 ILE HA H 4.697 0.05 2 239 29 ILE HB H 1.648 0.05 2 240 29 ILE HG12 H 1.491 0.05 2 241 29 ILE HG13 H 1.262 0.05 2 242 29 ILE H H 9.320 0.05 1 243 29 ILE N N 124.853 0.15 1 244 29 ILE HD1 H 0.880 0.05 1 245 29 ILE HG2 H 0.960 0.05 1 246 30 VAL C C 175.898 0.15 1 247 30 VAL CA C 61.190 0.15 1 248 30 VAL CB C 33.036 0.15 1 249 30 VAL CG1 C 21.375 0.15 1 250 30 VAL CG2 C 21.825 0.15 1 251 30 VAL HA H 4.928 0.05 2 252 30 VAL HB H 1.902 0.05 2 253 30 VAL H H 9.075 0.05 1 254 30 VAL N N 126.375 0.15 1 255 30 VAL HG1 H 0.792 0.05 2 256 30 VAL HG2 H 0.662 0.05 2 257 31 VAL C C 175.090 0.15 1 258 31 VAL CA C 58.705 0.15 1 259 31 VAL CB C 34.864 0.15 1 260 31 VAL CG1 C 21.069 0.15 1 261 31 VAL CG2 C 21.934 0.15 1 262 31 VAL HA H 5.255 0.05 2 263 31 VAL HB H 1.662 0.05 2 264 31 VAL H H 9.054 0.05 1 265 31 VAL N N 122.307 0.15 1 266 31 VAL HG1 H 0.985 0.05 2 267 31 VAL HG2 H 0.835 0.05 2 268 32 ASN C C 177.189 0.15 1 269 32 ASN CA C 51.442 0.15 1 270 32 ASN CB C 38.727 0.15 1 271 32 ASN HA H 5.218 0.05 2 272 32 ASN HB2 H 2.871 0.05 2 273 32 ASN HB3 H 4.000 0.05 2 274 32 ASN HD21 H 6.724 0.05 2 275 32 ASN HD22 H 7.875 0.05 2 276 32 ASN H H 8.314 0.05 1 277 32 ASN N N 120.297 0.15 1 278 32 ASN ND2 N 111.113 0.15 1 279 33 THR C C 175.484 0.15 1 280 33 THR CA C 65.875 0.15 1 281 33 THR CB C 68.800 0.15 1 282 33 THR CG2 C 22.165 0.15 1 283 33 THR HA H 4.114 0.05 2 284 33 THR HB H 4.410 0.05 2 285 33 THR H H 8.195 0.05 1 286 33 THR N N 111.066 0.15 1 287 33 THR HG2 H 1.348 0.05 1 288 34 GLU C C 176.022 0.15 1 289 34 GLU CA C 56.450 0.15 1 290 34 GLU CB C 29.772 0.15 1 291 34 GLU CG C 36.782 0.15 1 292 34 GLU HA H 4.405 0.05 2 293 34 GLU HB2 H 2.037 0.05 2 294 34 GLU HB3 H 2.276 0.05 2 295 34 GLU HG2 H 2.314 0.05 2 296 34 GLU H H 7.566 0.05 1 297 34 GLU N N 118.316 0.15 1 298 35 GLY C C 172.637 0.15 1 299 35 GLY CA C 44.924 0.15 1 300 35 GLY HA2 H 3.157 0.05 2 301 35 GLY HA3 H 3.653 0.05 2 302 35 GLY H H 8.081 0.05 1 303 35 GLY N N 106.748 0.15 1 304 36 ILE CA C 57.338 0.15 1 305 36 ILE CB C 38.229 0.15 1 306 36 ILE CD1 C 11.177 0.15 1 307 36 ILE CG1 C 27.454 0.15 1 308 36 ILE CG2 C 16.304 0.15 1 309 36 ILE HA H 4.318 0.05 2 310 36 ILE HB H 1.861 0.05 2 311 36 ILE HG12 H 1.267 0.05 2 312 36 ILE HG13 H 1.426 0.05 2 313 36 ILE H H 7.825 0.05 1 314 36 ILE N N 122.860 0.15 1 315 36 ILE HD1 H 0.786 0.05 1 316 36 ILE HG2 H 0.855 0.05 1 317 37 PRO C C 175.874 0.15 1 318 37 PRO CA C 62.445 0.15 1 319 37 PRO CB C 31.072 0.15 1 320 37 PRO HA H 4.784 0.05 2 321 37 PRO HB2 H 1.689 0.05 2 322 37 PRO HB3 H 1.908 0.05 2 323 38 ILE C C 176.091 0.15 1 324 38 ILE CA C 60.992 0.15 1 325 38 ILE CB C 38.954 0.15 1 326 38 ILE CD1 C 12.395 0.15 1 327 38 ILE CG1 C 26.685 0.15 1 328 38 ILE CG2 C 18.032 0.15 1 329 38 ILE HA H 4.190 0.05 2 330 38 ILE HB H 1.679 0.05 2 331 38 ILE HG12 H 1.247 0.05 2 332 38 ILE HG13 H 1.498 0.05 2 333 38 ILE H H 9.106 0.05 1 334 38 ILE N N 124.356 0.15 1 335 38 ILE HD1 H 0.678 0.05 1 336 38 ILE HG2 H 0.875 0.05 1 337 39 LYS C C 174.076 0.15 1 338 39 LYS CA C 55.749 0.15 1 339 39 LYS CB C 36.265 0.15 1 340 39 LYS CD C 29.097 0.15 1 341 39 LYS CE C 42.021 0.15 1 342 39 LYS CG C 25.419 0.15 1 343 39 LYS HA H 4.527 0.05 2 344 39 LYS HB2 H 1.480 0.05 2 345 39 LYS HB3 H 1.688 0.05 2 346 39 LYS HD2 H 1.622 0.05 2 347 39 LYS HE2 H 2.895 0.05 2 348 39 LYS HG2 H 1.280 0.05 2 349 39 LYS H H 7.492 0.05 1 350 39 LYS N N 118.660 0.15 1 351 40 SER C C 175.369 0.15 1 352 40 SER CA C 55.739 0.15 1 353 40 SER CB C 65.027 0.15 1 354 40 SER HA H 5.515 0.05 2 355 40 SER HB2 H 3.677 0.05 2 356 40 SER HB3 H 3.867 0.05 2 357 40 SER H H 8.684 0.05 1 358 40 SER N N 116.982 0.15 1 359 41 THR C C 174.351 0.15 1 360 41 THR CA C 61.812 0.15 1 361 41 THR CB C 68.617 0.15 1 362 41 THR CG2 C 21.787 0.15 1 363 41 THR HA H 4.685 0.05 2 364 41 THR HB H 4.347 0.05 2 365 41 THR HG1 H 6.276 0.05 2 366 41 THR H H 8.670 0.05 1 367 41 THR N N 115.879 0.15 1 368 41 THR HG2 H 1.255 0.05 1 369 42 MET C C 175.224 0.15 1 370 42 MET CA C 54.317 0.15 1 371 42 MET CB C 35.491 0.15 1 372 42 MET CE C 17.674 0.15 1 373 42 MET HA H 4.818 0.05 2 374 42 MET HB2 H 2.295 0.05 2 375 42 MET H H 8.616 0.05 1 376 42 MET N N 121.651 0.15 1 377 42 MET HE H 1.857 0.05 1 378 43 ASP C C 177.593 0.15 1 379 43 ASP CA C 53.713 0.15 1 380 43 ASP CB C 40.865 0.15 1 381 43 ASP HA H 4.535 0.05 2 382 43 ASP HB2 H 2.870 0.05 2 383 43 ASP HB3 H 3.211 0.05 2 384 43 ASP H H 8.606 0.05 1 385 43 ASP N N 118.777 0.15 1 386 44 ASN CA C 58.743 0.15 1 387 44 ASN CB C 36.385 0.15 1 388 44 ASN HA H 4.664 0.05 2 389 44 ASN HB2 H 2.995 0.05 2 390 44 ASN HB3 H 3.033 0.05 2 391 44 ASN HD21 H 7.057 0.05 2 392 44 ASN HD22 H 7.779 0.05 2 393 44 ASN H H 9.370 0.05 1 394 44 ASN N N 121.046 0.15 1 395 44 ASN ND2 N 113.188 0.15 1 396 45 PRO C C 179.811 0.15 1 397 45 PRO CA C 66.588 0.15 1 398 45 PRO CB C 30.856 0.15 1 399 45 PRO CD C 50.106 0.15 1 400 45 PRO HA H 4.368 0.05 2 401 45 PRO HB2 H 1.984 0.05 2 402 45 PRO HB3 H 2.365 0.05 2 403 45 PRO HD2 H 3.761 0.05 2 404 45 PRO HD3 H 4.018 0.05 2 405 46 THR C C 176.234 0.15 1 406 46 THR CA C 67.125 0.15 1 407 46 THR CB C 67.568 0.15 1 408 46 THR CG2 C 22.003 0.15 1 409 46 THR HA H 4.069 0.05 2 410 46 THR HB H 4.063 0.05 2 411 46 THR H H 8.126 0.05 1 412 46 THR N N 116.128 0.15 1 413 46 THR HG2 H 1.426 0.05 1 414 47 THR C C 175.594 0.15 1 415 47 THR CA C 67.643 0.15 1 416 47 THR CB C 68.594 0.15 1 417 47 THR HA H 4.644 0.05 2 418 47 THR HB H 3.805 0.05 2 419 47 THR H H 8.433 0.05 1 420 47 THR N N 119.012 0.15 1 421 47 THR HG2 H 1.273 0.05 1 422 48 THR C C 175.744 0.15 1 423 48 THR CA C 67.153 0.15 1 424 48 THR CB C 69.023 0.15 1 425 48 THR CG2 C 21.654 0.15 1 426 48 THR HA H 3.804 0.05 2 427 48 THR HB H 4.237 0.05 2 428 48 THR H H 8.432 0.05 1 429 48 THR N N 116.962 0.15 1 430 48 THR HG2 H 1.269 0.05 1 431 49 GLN C C 178.713 0.15 1 432 49 GLN CA C 59.323 0.15 1 433 49 GLN CB C 29.073 0.15 1 434 49 GLN CG C 33.690 0.15 1 435 49 GLN HA H 4.201 0.05 2 436 49 GLN HB2 H 2.168 0.05 2 437 49 GLN HG3 H 2.317 0.05 2 438 49 GLN H H 7.762 0.05 1 439 49 GLN N N 120.776 0.15 1 440 50 TYR C C 178.738 0.15 1 441 50 TYR CA C 63.489 0.15 1 442 50 TYR CB C 39.393 0.15 1 443 50 TYR HA H 4.031 0.05 2 444 50 TYR HB2 H 2.610 0.05 2 445 50 TYR HB3 H 3.026 0.05 2 446 50 TYR H H 8.467 0.05 1 447 50 TYR N N 116.452 0.15 1 448 50 TYR HD1 H 7.030 0.05 4 449 50 TYR HE1 H 6.609 0.05 4 450 51 ALA C C 178.978 0.15 1 451 51 ALA CA C 56.543 0.15 1 452 51 ALA CB C 18.279 0.15 1 453 51 ALA HA H 3.916 0.05 2 454 51 ALA H H 9.012 0.05 1 455 51 ALA N N 120.964 0.15 1 456 51 ALA HB H 1.534 0.05 1 457 52 ASN C C 178.243 0.15 1 458 52 ASN CA C 56.442 0.15 1 459 52 ASN CB C 38.727 0.15 1 460 52 ASN HA H 4.635 0.05 2 461 52 ASN HB2 H 2.885 0.05 2 462 52 ASN HB3 H 3.024 0.05 2 463 52 ASN H H 8.111 0.05 1 464 52 ASN N N 115.311 0.15 1 465 53 LEU C C 180.801 0.15 1 466 53 LEU CA C 57.801 0.15 1 467 53 LEU CB C 42.595 0.15 1 468 53 LEU CD1 C 23.684 0.15 1 469 53 LEU CD2 C 25.716 0.15 1 470 53 LEU HA H 4.228 0.05 2 471 53 LEU HB2 H 1.472 0.05 2 472 53 LEU HB3 H 1.756 0.05 2 473 53 LEU H H 8.143 0.05 1 474 53 LEU N N 118.763 0.15 1 475 53 LEU HD1 H 0.865 0.05 2 476 53 LEU HD2 H 0.774 0.05 2 477 54 MET C C 178.339 0.15 1 478 54 MET CA C 55.691 0.15 1 479 54 MET CB C 30.854 0.15 1 480 54 MET CE C 17.851 0.15 1 481 54 MET HA H 4.807 0.05 2 482 54 MET HB2 H 2.016 0.05 2 483 54 MET H H 8.957 0.05 1 484 54 MET N N 115.003 0.15 1 485 54 MET HE H 1.794 0.05 1 486 55 HIS C C 175.901 0.15 1 487 55 HIS CA C 59.935 0.15 1 488 55 HIS CB C 28.967 0.15 1 489 55 HIS HA H 4.247 0.05 2 490 55 HIS HB2 H 3.590 0.05 2 491 55 HIS HB3 H 3.465 0.05 2 492 55 HIS HD2 H 7.207 0.05 2 493 55 HIS H H 8.555 0.05 1 494 55 HIS N N 119.869 0.15 1 495 56 ASN C C 177.464 0.15 1 496 56 ASN CA C 56.375 0.15 1 497 56 ASN CB C 38.555 0.15 1 498 56 ASN HA H 4.283 0.05 2 499 56 ASN HB2 H 2.782 0.05 2 500 56 ASN HB3 H 2.922 0.05 2 501 56 ASN H H 7.734 0.05 1 502 56 ASN N N 114.906 0.15 1 503 57 PHE C C 177.006 0.15 1 504 57 PHE CA C 61.311 0.15 1 505 57 PHE CB C 39.849 0.15 1 506 57 PHE HA H 4.237 0.05 2 507 57 PHE HB2 H 3.041 0.05 2 508 57 PHE HB3 H 3.386 0.05 2 509 57 PHE H H 8.043 0.05 1 510 57 PHE N N 120.492 0.15 1 511 57 PHE HD1 H 7.031 0.05 4 512 57 PHE HE1 H 6.862 0.05 4 513 58 ILE C C 177.396 0.15 1 514 58 ILE CA C 65.191 0.15 1 515 58 ILE CB C 37.472 0.15 1 516 58 ILE CD1 C 13.603 0.15 1 517 58 ILE CG1 C 30.119 0.15 1 518 58 ILE CG2 C 16.979 0.15 1 519 58 ILE HA H 3.282 0.05 2 520 58 ILE HB H 1.630 0.05 2 521 58 ILE HG12 H 0.654 0.05 2 522 58 ILE HG13 H 1.720 0.05 2 523 58 ILE H H 8.843 0.05 1 524 58 ILE N N 119.735 0.15 1 525 58 ILE HD1 H 0.366 0.05 1 526 58 ILE HG2 H 0.261 0.05 1 527 59 LEU C C 180.323 0.15 1 528 59 LEU CA C 58.339 0.15 1 529 59 LEU CB C 41.257 0.15 1 530 59 LEU CD1 C 24.935 0.15 1 531 59 LEU CD2 C 22.990 0.15 1 532 59 LEU HA H 3.922 0.05 2 533 59 LEU HB2 H 1.483 0.05 2 534 59 LEU HB3 H 1.733 0.05 2 535 59 LEU H H 7.361 0.05 1 536 59 LEU N N 119.157 0.15 1 537 59 LEU HD1 H 0.689 0.05 2 538 59 LEU HD2 H 0.817 0.05 2 539 60 LYS C C 179.344 0.15 1 540 60 LYS CA C 57.467 0.15 1 541 60 LYS CB C 31.632 0.15 1 542 60 LYS CD C 28.310 0.15 1 543 60 LYS CE C 41.982 0.15 1 544 60 LYS CG C 24.926 0.15 1 545 60 LYS HA H 4.249 0.05 2 546 60 LYS HB2 H 1.925 0.05 2 547 60 LYS HD2 H 1.686 0.05 2 548 60 LYS HE2 H 2.936 0.05 2 549 60 LYS HG2 H 1.462 0.05 2 550 60 LYS H H 7.620 0.05 1 551 60 LYS N N 119.271 0.15 1 552 61 ALA C C 178.345 0.15 1 553 61 ALA CA C 55.478 0.15 1 554 61 ALA CB C 19.053 0.15 1 555 61 ALA HA H 3.601 0.05 2 556 61 ALA H H 8.809 0.05 1 557 61 ALA N N 125.140 0.15 1 558 61 ALA HB H 1.248 0.05 1 559 62 ARG C C 178.017 0.15 1 560 62 ARG CA C 60.547 0.15 1 561 62 ARG CB C 30.526 0.15 1 562 62 ARG CD C 44.171 0.15 1 563 62 ARG CG C 27.448 0.15 1 564 62 ARG HA H 3.807 0.05 2 565 62 ARG HB2 H 1.859 0.05 2 566 62 ARG HB3 H 2.006 0.05 2 567 62 ARG HD2 H 3.220 0.05 2 568 62 ARG HD3 H 3.259 0.05 2 569 62 ARG HE H 8.334 0.05 2 570 62 ARG HG2 H 1.695 0.05 2 571 62 ARG HG3 H 2.052 0.05 2 572 62 ARG H H 8.625 0.05 1 573 62 ARG N N 117.654 0.15 1 574 62 ARG NE N 84.894 0.15 1 575 63 SER C C 176.799 0.15 1 576 63 SER CA C 61.796 0.15 1 577 63 SER CB C 62.794 0.15 1 578 63 SER HA H 4.148 0.05 2 579 63 SER HB2 H 3.999 0.05 2 580 63 SER H H 8.087 0.05 1 581 63 SER N N 113.263 0.15 1 582 64 THR C C 175.152 0.15 1 583 64 THR CA C 67.679 0.15 1 584 64 THR CB C 68.476 0.15 1 585 64 THR CG2 C 20.672 0.15 1 586 64 THR HA H 3.850 0.05 2 587 64 THR H H 8.017 0.05 1 588 64 THR N N 119.025 0.15 1 589 64 THR HG2 H 0.864 0.05 1 590 65 VAL C C 178.552 0.15 1 591 65 VAL CA C 66.542 0.15 1 592 65 VAL CB C 31.527 0.15 1 593 65 VAL CG1 C 21.823 0.15 1 594 65 VAL CG2 C 21.198 0.15 1 595 65 VAL HA H 3.539 0.05 2 596 65 VAL HB H 2.174 0.05 2 597 65 VAL H H 7.700 0.05 1 598 65 VAL N N 116.741 0.15 1 599 65 VAL HG1 H 0.928 0.05 2 600 65 VAL HG2 H 0.800 0.05 2 601 66 ARG C C 177.560 0.15 1 602 66 ARG CA C 57.946 0.15 1 603 66 ARG CB C 30.367 0.15 1 604 66 ARG HA H 4.389 0.05 2 605 66 ARG HB2 H 1.788 0.05 2 606 66 ARG HB3 H 1.843 0.05 2 607 66 ARG HD2 H 3.211 0.05 2 608 66 ARG HE H 6.996 0.05 2 609 66 ARG H H 7.725 0.05 1 610 66 ARG N N 118.796 0.15 1 611 66 ARG NE N 84.642 0.15 1 612 67 GLU C C 178.346 0.15 1 613 67 GLU CA C 58.632 0.15 1 614 67 GLU CB C 29.338 0.15 1 615 67 GLU CG C 36.193 0.15 1 616 67 GLU HA H 3.981 0.05 2 617 67 GLU HB2 H 2.010 0.05 2 618 67 GLU HB3 H 2.188 0.05 2 619 67 GLU HG2 H 2.236 0.05 2 620 67 GLU HG3 H 2.416 0.05 2 621 67 GLU H H 7.876 0.05 1 622 67 GLU N N 119.725 0.15 1 623 68 ILE C C 176.413 0.15 1 624 68 ILE CA C 63.925 0.15 1 625 68 ILE CB C 38.694 0.15 1 626 68 ILE CD1 C 13.062 0.15 1 627 68 ILE CG1 C 28.967 0.15 1 628 68 ILE CG2 C 17.285 0.15 1 629 68 ILE HA H 3.593 0.05 2 630 68 ILE HB H 1.639 0.05 2 631 68 ILE HG12 H 0.517 0.05 2 632 68 ILE HG13 H 1.540 0.05 2 633 68 ILE H H 7.045 0.05 1 634 68 ILE N N 118.019 0.15 1 635 68 ILE HD1 H 0.343 0.05 1 636 68 ILE HG2 H 0.765 0.05 1 637 69 ASP CA C 51.424 0.15 1 638 69 ASP CB C 43.279 0.15 1 639 69 ASP HA H 4.938 0.05 2 640 69 ASP HB2 H 2.981 0.05 2 641 69 ASP HB3 H 2.717 0.05 2 642 69 ASP H H 7.315 0.05 1 643 69 ASP N N 116.157 0.15 1 644 70 PRO C C 177.922 0.15 1 645 70 PRO CA C 64.514 0.15 1 646 70 PRO CB C 32.365 0.15 1 647 70 PRO CD C 50.980 0.15 1 648 70 PRO CG C 27.397 0.15 1 649 70 PRO HA H 4.637 0.05 2 650 70 PRO HB2 H 2.440 0.05 2 651 70 PRO HB3 H 2.040 0.05 2 652 70 PRO HD2 H 3.658 0.05 2 653 70 PRO HD3 H 3.942 0.05 2 654 70 PRO HG3 H 2.056 0.05 2 655 71 GLN C C 175.517 0.15 1 656 71 GLN CA C 55.450 0.15 1 657 71 GLN CB C 28.795 0.15 1 658 71 GLN HA H 4.458 0.05 2 659 71 GLN HB2 H 1.954 0.05 2 660 71 GLN HB3 H 2.321 0.05 2 661 71 GLN HE21 H 6.715 0.05 2 662 71 GLN HE22 H 7.316 0.05 2 663 71 GLN HG2 H 2.025 0.05 2 664 71 GLN HG3 H 2.352 0.05 2 665 71 GLN H H 8.213 0.05 1 666 71 GLN N N 115.600 0.15 1 667 71 GLN NE2 N 110.498 0.15 1 668 72 ASN C C 172.932 0.15 1 669 72 ASN CA C 50.354 0.15 1 670 72 ASN CB C 40.744 0.15 1 671 72 ASN HA H 4.885 0.05 2 672 72 ASN HB2 H 2.739 0.05 2 673 72 ASN HB3 H 2.990 0.05 2 674 72 ASN HD21 H 7.683 0.05 2 675 72 ASN HD22 H 8.267 0.05 2 676 72 ASN H H 8.202 0.05 1 677 72 ASN N N 120.356 0.15 1 678 72 ASN ND2 N 111.354 0.15 1 679 73 ASP C C 174.669 0.15 1 680 73 ASP CA C 53.140 0.15 1 681 73 ASP CB C 44.104 0.15 1 682 73 ASP HA H 4.767 0.05 2 683 73 ASP HB2 H 2.510 0.05 2 684 73 ASP HB3 H 2.635 0.05 2 685 73 ASP H H 7.901 0.05 1 686 73 ASP N N 115.299 0.15 1 687 74 LEU C C 175.685 0.15 1 688 74 LEU CA C 55.604 0.15 1 689 74 LEU CB C 45.192 0.15 1 690 74 LEU CD1 C 25.579 0.15 1 691 74 LEU CD2 C 26.245 0.15 1 692 74 LEU HA H 4.201 0.05 2 693 74 LEU HB2 H 1.312 0.05 2 694 74 LEU HB3 H 1.809 0.05 2 695 74 LEU HG H 1.563 0.05 2 696 74 LEU H H 9.064 0.05 1 697 74 LEU N N 122.986 0.15 1 698 74 LEU HD1 H 0.933 0.05 2 699 74 LEU HD2 H 0.803 0.05 2 700 75 THR C C 174.805 0.15 1 701 75 THR CA C 63.178 0.15 1 702 75 THR CB C 69.532 0.15 1 703 75 THR CG2 C 22.605 0.15 1 704 75 THR HA H 4.597 0.05 2 705 75 THR HB H 4.085 0.05 2 706 75 THR H H 9.544 0.05 1 707 75 THR N N 119.226 0.15 1 708 75 THR HG2 H 1.175 0.05 1 709 76 PHE C C 172.933 0.15 1 710 76 PHE CA C 59.300 0.15 1 711 76 PHE CB C 42.528 0.15 1 712 76 PHE HA H 5.050 0.05 2 713 76 PHE HB2 H 3.111 0.05 2 714 76 PHE HB3 H 3.457 0.05 2 715 76 PHE H H 8.006 0.05 1 716 76 PHE N N 117.923 0.15 1 717 76 PHE HD1 H 7.266 0.05 4 718 77 LEU C C 174.009 0.15 1 719 77 LEU CA C 54.059 0.15 1 720 77 LEU CB C 47.138 0.15 1 721 77 LEU CD1 C 25.593 0.15 1 722 77 LEU CD2 C 26.716 0.15 1 723 77 LEU CG C 27.508 0.15 1 724 77 LEU HA H 5.394 0.05 2 725 77 LEU HB2 H 1.701 0.05 2 726 77 LEU HB3 H 1.664 0.05 2 727 77 LEU HG H 1.731 0.05 2 728 77 LEU H H 8.586 0.05 1 729 77 LEU N N 123.574 0.15 1 730 77 LEU HD1 H 0.934 0.05 2 731 77 LEU HD2 H 0.915 0.05 2 732 78 ARG C C 174.878 0.15 1 733 78 ARG CA C 55.368 0.15 1 734 78 ARG CB C 34.975 0.15 1 735 78 ARG CD C 43.775 0.15 1 736 78 ARG CG C 28.336 0.15 1 737 78 ARG HA H 5.524 0.05 2 738 78 ARG HB2 H 1.921 0.05 2 739 78 ARG HB3 H 2.010 0.05 2 740 78 ARG HD2 H 3.255 0.05 2 741 78 ARG HD3 H 3.447 0.05 2 742 78 ARG HE H 7.671 0.05 2 743 78 ARG HG2 H 1.788 0.05 2 744 78 ARG HG3 H 1.625 0.05 2 745 78 ARG H H 9.339 0.05 1 746 78 ARG N N 122.931 0.15 1 747 78 ARG NE N 83.819 0.15 1 748 78 ARG HH12 H 7.303 0.05 2 749 79 ILE C C 174.398 0.15 1 750 79 ILE CA C 60.406 0.15 1 751 79 ILE CB C 40.819 0.15 1 752 79 ILE CD1 C 14.684 0.15 1 753 79 ILE CG1 C 27.572 0.15 1 754 79 ILE CG2 C 17.649 0.15 1 755 79 ILE HA H 4.680 0.05 2 756 79 ILE HB H 1.918 0.05 2 757 79 ILE HG12 H 1.592 0.05 2 758 79 ILE HG13 H 0.911 0.05 2 759 79 ILE H H 9.640 0.05 1 760 79 ILE N N 124.975 0.15 1 761 79 ILE HD1 H 0.656 0.05 1 762 79 ILE HG2 H 0.796 0.05 1 763 80 ARG C C 173.926 0.15 1 764 80 ARG CA C 55.844 0.15 1 765 80 ARG CB C 32.192 0.15 1 766 80 ARG HA H 4.929 0.05 2 767 80 ARG HB2 H 1.666 0.05 2 768 80 ARG HD2 H 3.179 0.05 2 769 80 ARG HE H 7.451 0.05 2 770 80 ARG HG2 H 1.796 0.05 2 771 80 ARG H H 9.351 0.05 1 772 80 ARG N N 129.626 0.15 1 773 80 ARG NE N 84.657 0.15 1 774 80 ARG HH11 H 6.599 0.05 2 775 80 ARG HH12 H 6.724 0.05 2 776 81 SER C C 173.166 0.15 1 777 81 SER CA C 56.914 0.15 1 778 81 SER CB C 66.752 0.15 1 779 81 SER HA H 5.502 0.05 2 780 81 SER HB2 H 3.722 0.05 2 781 81 SER HG H 5.363 0.05 2 782 81 SER H H 9.290 0.05 1 783 81 SER N N 124.716 0.15 1 784 82 LYS C C 178.530 0.15 1 785 82 LYS CA C 59.323 0.15 1 786 82 LYS CB C 32.541 0.15 1 787 82 LYS CG C 25.606 0.15 1 788 82 LYS HA H 4.163 0.05 2 789 82 LYS HB2 H 2.054 0.05 2 790 82 LYS HB3 H 2.167 0.05 2 791 82 LYS HG2 H 1.487 0.05 2 792 82 LYS HG3 H 1.631 0.05 2 793 82 LYS H H 8.278 0.05 1 794 82 LYS N N 118.524 0.15 1 795 83 LYS C C 176.215 0.15 1 796 83 LYS CA C 56.839 0.15 1 797 83 LYS CB C 35.334 0.15 1 798 83 LYS CD C 29.195 0.15 1 799 83 LYS CE C 42.248 0.15 1 800 83 LYS CG C 25.557 0.15 1 801 83 LYS HA H 4.392 0.05 2 802 83 LYS HB2 H 1.493 0.05 2 803 83 LYS HB3 H 1.900 0.05 2 804 83 LYS HD2 H 1.565 0.05 2 805 83 LYS HE2 H 2.779 0.05 2 806 83 LYS HG2 H 1.295 0.05 2 807 83 LYS H H 7.931 0.05 1 808 83 LYS N N 113.307 0.15 1 809 84 ASN C C 172.737 0.15 1 810 84 ASN CA C 52.768 0.15 1 811 84 ASN CB C 39.575 0.15 1 812 84 ASN HA H 4.680 0.05 2 813 84 ASN HB2 H 2.763 0.05 2 814 84 ASN HB3 H 3.227 0.05 2 815 84 ASN HD21 H 6.468 0.05 2 816 84 ASN HD22 H 7.545 0.05 2 817 84 ASN H H 7.759 0.05 1 818 84 ASN N N 113.052 0.15 1 819 84 ASN ND2 N 111.968 0.15 1 820 85 GLU C C 173.813 0.15 1 821 85 GLU CA C 55.343 0.15 1 822 85 GLU CB C 33.793 0.15 1 823 85 GLU CG C 37.122 0.15 1 824 85 GLU HA H 5.284 0.05 2 825 85 GLU HB2 H 1.979 0.05 2 826 85 GLU HG2 H 2.142 0.05 2 827 85 GLU H H 9.065 0.05 1 828 85 GLU N N 118.444 0.15 1 829 86 ILE C C 174.953 0.15 1 830 86 ILE CA C 59.854 0.15 1 831 86 ILE CB C 41.409 0.15 1 832 86 ILE CD1 C 14.334 0.15 1 833 86 ILE CG1 C 26.853 0.15 1 834 86 ILE CG2 C 18.155 0.15 1 835 86 ILE HA H 5.080 0.05 2 836 86 ILE HB H 1.685 0.05 2 837 86 ILE HG12 H 1.252 0.05 2 838 86 ILE H H 9.066 0.05 1 839 86 ILE N N 124.730 0.15 1 840 86 ILE HD1 H 0.892 0.05 1 841 86 ILE HG2 H 0.836 0.05 1 842 87 MET C C 174.649 0.15 1 843 87 MET CA C 53.970 0.15 1 844 87 MET CB C 35.597 0.15 1 845 87 MET CE C 17.338 0.15 1 846 87 MET HA H 5.392 0.05 2 847 87 MET HB2 H 2.088 0.05 2 848 87 MET H H 9.477 0.05 1 849 87 MET N N 127.427 0.15 1 850 87 MET HE H 1.977 0.05 1 851 88 VAL C C 173.924 0.15 1 852 88 VAL CA C 60.483 0.15 1 853 88 VAL CB C 34.497 0.15 1 854 88 VAL CG2 C 21.620 0.15 1 855 88 VAL HA H 5.382 0.05 2 856 88 VAL HB H 2.001 0.05 2 857 88 VAL H H 8.989 0.05 1 858 88 VAL N N 122.916 0.15 1 859 88 VAL HG1 H 0.867 0.05 2 860 88 VAL HG2 H 0.901 0.05 2 861 89 ALA CA C 48.523 0.15 1 862 89 ALA CB C 21.924 0.15 1 863 89 ALA HA H 5.277 0.05 2 864 89 ALA H H 8.956 0.05 1 865 89 ALA N N 128.356 0.15 1 866 89 ALA HB H 1.559 0.05 1 867 90 PRO C C 176.009 0.15 1 868 90 PRO CA C 62.318 0.15 1 869 90 PRO CB C 32.449 0.15 1 870 90 PRO CD C 51.225 0.15 1 871 90 PRO HA H 4.603 0.05 2 872 90 PRO HB2 H 2.041 0.05 2 873 90 PRO HD2 H 3.636 0.05 2 874 90 PRO HD3 H 4.105 0.05 2 875 91 ASP C C 174.380 0.15 1 876 91 ASP CA C 53.408 0.15 1 877 91 ASP CB C 41.409 0.15 1 878 91 ASP HA H 4.632 0.05 2 879 91 ASP HB2 H 2.468 0.05 2 880 91 ASP H H 8.184 0.05 1 881 91 ASP N N 122.130 0.15 1 882 92 LYS C C 176.417 0.15 1 883 92 LYS CA C 58.519 0.15 1 884 92 LYS CB C 29.991 0.15 1 885 92 LYS CD C 28.980 0.15 1 886 92 LYS CE C 42.075 0.15 1 887 92 LYS CG C 24.850 0.15 1 888 92 LYS HA H 3.770 0.05 2 889 92 LYS HB2 H 1.964 0.05 2 890 92 LYS HB3 H 1.786 0.05 2 891 92 LYS HD2 H 1.669 0.05 2 892 92 LYS HE2 H 2.988 0.05 2 893 92 LYS HG2 H 1.439 0.05 2 894 92 LYS HG3 H 1.481 0.05 2 895 92 LYS H H 9.104 0.05 1 896 92 LYS N N 122.452 0.15 1 897 93 ASP C C 173.958 0.15 1 898 93 ASP CA C 54.251 0.15 1 899 93 ASP CB C 40.272 0.15 1 900 93 ASP HA H 4.627 0.05 2 901 93 ASP HB2 H 2.452 0.05 2 902 93 ASP HB3 H 2.677 0.05 2 903 93 ASP H H 8.186 0.05 2 904 93 ASP N N 120.469 0.15 1 905 94 TYR C C 175.258 0.15 1 906 94 TYR CA C 55.227 0.15 1 907 94 TYR CB C 40.926 0.15 1 908 94 TYR HA H 5.198 0.05 2 909 94 TYR HB2 H 3.098 0.05 2 910 94 TYR HB3 H 2.842 0.05 2 911 94 TYR H H 7.743 0.05 1 912 94 TYR N N 116.047 0.15 1 913 94 TYR HD1 H 6.833 0.05 4 914 95 PHE C C 173.403 0.15 1 915 95 PHE CA C 57.422 0.15 1 916 95 PHE CB C 41.658 0.15 1 917 95 PHE HA H 5.021 0.05 2 918 95 PHE HB2 H 2.715 0.05 2 919 95 PHE HB3 H 2.792 0.05 2 920 95 PHE H H 9.275 0.05 1 921 95 PHE N N 116.268 0.15 1 922 95 PHE HD1 H 6.908 0.05 4 923 96 LEU C C 175.001 0.15 1 924 96 LEU CA C 54.325 0.15 1 925 96 LEU CB C 43.583 0.15 1 926 96 LEU CD1 C 25.518 0.15 1 927 96 LEU CD2 C 25.476 0.15 1 928 96 LEU CG C 28.256 0.15 1 929 96 LEU HA H 4.947 0.05 2 930 96 LEU HB2 H 1.530 0.05 2 931 96 LEU HB3 H 1.857 0.05 2 932 96 LEU HG H 1.718 0.05 2 933 96 LEU H H 8.973 0.05 1 934 96 LEU N N 123.702 0.15 1 935 96 LEU HD1 H 0.872 0.05 2 936 96 LEU HD2 H 0.919 0.05 2 937 97 ILE C C 174.288 0.15 1 938 97 ILE CA C 60.554 0.15 1 939 97 ILE CB C 39.477 0.15 1 940 97 ILE CD1 C 15.077 0.15 1 941 97 ILE CG1 C 27.565 0.15 1 942 97 ILE CG2 C 17.678 0.15 1 943 97 ILE HA H 4.916 0.05 2 944 97 ILE HB H 2.043 0.05 2 945 97 ILE HG12 H 1.741 0.05 2 946 97 ILE H H 9.346 0.05 1 947 97 ILE N N 124.128 0.15 1 948 97 ILE HD1 H 0.841 0.05 1 949 97 ILE HG2 H 0.726 0.05 1 950 98 VAL C C 174.462 0.15 1 951 98 VAL CA C 61.182 0.15 1 952 98 VAL CB C 34.718 0.15 1 953 98 VAL CG1 C 21.775 0.15 1 954 98 VAL HA H 4.682 0.05 2 955 98 VAL HB H 2.076 0.05 2 956 98 VAL H H 9.371 0.05 1 957 98 VAL N N 126.870 0.15 1 958 98 VAL HG1 H 0.958 0.05 2 959 99 ILE C C 175.584 0.15 1 960 99 ILE CA C 60.893 0.15 1 961 99 ILE CB C 39.118 0.15 1 962 99 ILE CD1 C 14.268 0.15 1 963 99 ILE CG1 C 29.009 0.15 1 964 99 ILE CG2 C 18.812 0.15 1 965 99 ILE HA H 4.747 0.05 2 966 99 ILE HB H 1.489 0.05 2 967 99 ILE HG12 H 1.080 0.05 2 968 99 ILE HG13 H 0.767 0.05 2 969 99 ILE H H 8.716 0.05 1 970 99 ILE N N 127.615 0.15 1 971 99 ILE HD1 H 0.171 0.05 1 972 99 ILE HG2 H 0.745 0.05 1 973 100 GLN C C 174.195 0.15 1 974 100 GLN CA C 53.903 0.15 1 975 100 GLN CB C 33.749 0.15 1 976 100 GLN CG C 33.488 0.15 1 977 100 GLN HA H 5.294 0.05 2 978 100 GLN HB2 H 2.002 0.05 2 979 100 GLN HB3 H 2.116 0.05 2 980 100 GLN HE21 H 6.631 0.05 2 981 100 GLN HE22 H 7.309 0.05 2 982 100 GLN HG2 H 2.247 0.05 2 983 100 GLN HG3 H 2.382 0.05 2 984 100 GLN H H 9.585 0.05 1 985 100 GLN N N 125.914 0.15 1 986 100 GLN NE2 N 109.184 0.15 1 987 101 ASN CA C 51.416 0.15 1 988 101 ASN CB C 37.590 0.15 1 989 101 ASN HA H 4.965 0.05 2 990 101 ASN HB2 H 2.771 0.05 2 991 101 ASN HB3 H 2.985 0.05 2 992 101 ASN HD21 H 6.974 0.05 2 993 101 ASN HD22 H 7.694 0.05 2 994 101 ASN H H 8.805 0.05 1 995 101 ASN N N 120.943 0.15 1 996 101 ASN ND2 N 111.131 0.15 1 997 102 PRO C C 176.946 0.15 1 998 102 PRO CA C 63.458 0.15 1 999 102 PRO CB C 32.037 0.15 1 1000 102 PRO CD C 50.431 0.15 1 1001 102 PRO CG C 27.643 0.15 1 1002 102 PRO HA H 4.537 0.05 2 1003 102 PRO HB2 H 2.020 0.05 2 1004 102 PRO HB3 H 2.141 0.05 2 1005 102 PRO HD2 H 3.713 0.05 2 1006 102 PRO HD3 H 3.812 0.05 2 1007 102 PRO HG2 H 1.825 0.05 2 1008 103 THR C C 173.737 0.15 1 1009 103 THR CA C 61.962 0.15 1 1010 103 THR CB C 70.183 0.15 1 1011 103 THR CG2 C 21.754 0.15 1 1012 103 THR HA H 4.318 0.05 2 1013 103 THR HB H 4.270 0.05 2 1014 103 THR H H 8.334 0.05 1 1015 103 THR N N 115.399 0.15 1 1016 103 THR HG2 H 1.218 0.05 1 1017 104 GLU CA C 57.872 0.15 1 1018 104 GLU CB C 31.003 0.15 1 1019 104 GLU HA H 4.150 0.05 2 1020 104 GLU HB2 H 1.896 0.05 2 1021 104 GLU HB3 H 2.071 0.05 2 1022 104 GLU HG2 H 2.228 0.05 2 1023 104 GLU H H 7.942 0.05 1 1024 104 GLU N N 126.997 0.15 1 stop_ save_