REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qiy_1_D DATA FIRST_RESID 206 DATA SEQUENCE LPLFINTTEA EFAAASVQRY ELNMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 206 L HA 0.000 nan 4.340 nan 0.000 0.249 206 L C 0.000 176.813 176.870 -0.095 0.000 1.165 206 L CA 0.000 54.788 54.840 -0.088 0.000 0.813 206 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 207 P HA 0.388 nan 4.420 nan 0.000 0.277 207 P C -1.018 176.074 177.300 -0.347 0.000 1.240 207 P CA -0.237 62.686 63.100 -0.295 0.000 0.798 207 P CB 1.325 32.769 31.700 -0.427 0.000 0.979 208 L N 2.563 123.548 121.223 -0.396 0.000 2.333 208 L HA 0.382 4.722 4.340 0.000 0.000 0.280 208 L C -1.026 175.590 176.870 -0.423 0.000 1.004 208 L CA -0.866 53.806 54.840 -0.280 0.000 0.820 208 L CB 1.007 42.978 42.059 -0.146 0.000 1.247 208 L HN 0.333 nan 8.230 nan 0.000 0.416 209 F N 5.468 125.367 119.950 -0.084 0.000 2.411 209 F HA 0.422 4.950 4.527 0.000 0.000 0.355 209 F C 0.467 176.243 175.800 -0.041 0.000 1.117 209 F CA -0.261 57.692 58.000 -0.079 0.000 1.139 209 F CB 0.932 39.897 39.000 -0.059 0.000 1.120 209 F HN 0.218 nan 8.300 nan 0.000 0.493 210 I N 3.463 124.089 120.570 0.093 0.000 2.406 210 I HA 0.263 4.433 4.170 0.000 0.000 0.290 210 I C 0.075 176.237 176.117 0.075 0.000 0.999 210 I CA -0.693 60.642 61.300 0.058 0.000 1.124 210 I CB 1.337 39.342 38.000 0.009 0.000 1.289 210 I HN 0.746 nan 8.210 nan 0.000 0.441 211 N N 1.639 120.378 118.700 0.065 0.000 2.828 211 N HA -0.197 4.543 4.740 0.000 0.000 0.248 211 N C 0.018 175.572 175.510 0.073 0.000 1.044 211 N CA 1.084 54.169 53.050 0.058 0.000 0.851 211 N CB -0.533 37.983 38.487 0.049 0.000 1.136 211 N HN 0.751 nan 8.380 nan 0.000 0.572 212 T N -2.784 111.830 114.554 0.100 0.000 2.665 212 T HA 0.464 4.814 4.350 0.000 0.000 0.303 212 T C 0.942 175.688 174.700 0.077 0.000 1.334 212 T CA 0.167 62.329 62.100 0.103 0.000 1.011 212 T CB 1.449 70.413 68.868 0.160 0.000 1.573 212 T HN 0.125 nan 8.240 nan 0.000 0.492 213 T N -1.138 113.409 114.554 -0.012 0.000 3.087 213 T HA 0.420 4.770 4.350 0.000 0.000 0.237 213 T C 1.092 175.497 174.700 -0.493 0.000 0.990 213 T CA 1.168 63.185 62.100 -0.140 0.000 1.160 213 T CB 0.160 68.969 68.868 -0.097 0.000 0.923 213 T HN 0.830 nan 8.240 nan 0.000 0.442 214 E N -0.564 119.291 120.200 -0.575 0.000 3.342 214 E HA -0.146 4.204 4.350 0.000 0.000 0.126 214 E C 1.691 178.153 176.600 -0.231 0.000 0.635 214 E CA 0.742 56.621 56.400 -0.869 0.000 3.048 214 E CB -1.436 27.686 29.700 -0.964 0.000 1.294 214 E HN 0.359 nan 8.360 nan 0.000 0.774 215 A N 1.342 124.060 122.820 -0.169 0.000 1.902 215 A HA -0.185 4.135 4.320 0.000 0.000 0.217 215 A C 1.925 179.481 177.584 -0.047 0.000 1.181 215 A CA 2.061 54.050 52.037 -0.080 0.000 0.623 215 A CB -0.603 18.357 19.000 -0.068 0.000 0.818 215 A HN 0.471 nan 8.150 nan 0.000 0.443 216 E N -1.380 118.801 120.200 -0.033 0.000 2.077 216 E HA -0.194 4.156 4.350 0.000 0.000 0.193 216 E C 1.728 178.357 176.600 0.048 0.000 0.989 216 E CA 1.381 57.786 56.400 0.008 0.000 0.800 216 E CB -0.246 29.471 29.700 0.028 0.000 0.746 216 E HN 0.647 nan 8.360 nan 0.000 0.452 217 F N 1.000 120.932 119.950 -0.030 0.000 2.102 217 F HA -0.155 4.371 4.527 -0.000 0.000 0.298 217 F C 2.007 177.833 175.800 0.043 0.000 1.105 217 F CA 1.596 59.632 58.000 0.059 0.000 1.239 217 F CB -0.575 38.556 39.000 0.219 0.000 0.991 217 F HN 0.037 nan 8.300 nan 0.000 0.474 218 A N 0.685 123.412 122.820 -0.155 0.000 1.908 218 A HA -0.126 4.194 4.320 0.000 0.000 0.218 218 A C 2.438 179.886 177.584 -0.226 0.000 1.181 218 A CA 2.063 53.964 52.037 -0.227 0.000 0.627 218 A CB -1.648 17.318 19.000 -0.058 0.000 0.818 218 A HN 0.573 nan 8.150 nan 0.000 0.445 219 A N -0.294 122.441 122.820 -0.142 0.000 1.902 219 A HA 0.173 4.493 4.320 0.000 0.000 0.217 219 A C 2.490 180.004 177.584 -0.118 0.000 1.181 219 A CA 2.056 54.034 52.037 -0.098 0.000 0.623 219 A CB -0.962 18.005 19.000 -0.055 0.000 0.818 219 A HN 1.092 nan 8.150 nan 0.000 0.443 220 A N -0.951 121.775 122.820 -0.156 0.000 1.969 220 A HA -0.051 4.269 4.320 0.000 0.000 0.218 220 A C 2.447 179.913 177.584 -0.196 0.000 1.169 220 A CA 2.036 53.991 52.037 -0.137 0.000 0.635 220 A CB -0.775 18.173 19.000 -0.087 0.000 0.810 220 A HN 0.554 nan 8.150 nan 0.000 0.445 221 S N -0.605 114.865 115.700 -0.382 0.000 2.371 221 S HA -0.108 4.362 4.470 0.000 0.000 0.224 221 S C 1.917 176.442 174.600 -0.125 0.000 1.029 221 S CA 1.490 59.486 58.200 -0.339 0.000 0.978 221 S CB -0.466 62.379 63.200 -0.593 0.000 0.833 221 S HN 0.283 nan 8.310 nan 0.000 0.466 222 V N 2.057 121.907 119.914 -0.106 0.000 2.332 222 V HA -0.231 3.889 4.120 0.000 0.000 0.248 222 V C 2.665 178.784 176.094 0.042 0.000 1.055 222 V CA 2.185 64.487 62.300 0.005 0.000 1.038 222 V CB -0.940 30.875 31.823 -0.013 0.000 0.651 222 V HN 0.554 nan 8.190 nan 0.000 0.450 223 Q N -0.462 119.333 119.800 -0.009 0.000 2.077 223 Q HA -0.317 4.023 4.340 0.000 0.000 0.206 223 Q C 2.470 178.474 176.000 0.007 0.000 0.989 223 Q CA 2.260 58.060 55.803 -0.005 0.000 0.853 223 Q CB -0.313 28.413 28.738 -0.020 0.000 0.907 223 Q HN 0.458 nan 8.270 nan 0.000 0.418 224 R N 0.160 120.667 120.500 0.011 0.000 2.081 224 R HA -0.188 4.152 4.340 0.000 0.000 0.235 224 R C 1.871 178.209 176.300 0.063 0.000 1.131 224 R CA 1.632 57.750 56.100 0.029 0.000 0.960 224 R CB -0.862 29.456 30.300 0.030 0.000 0.856 224 R HN 0.424 nan 8.270 nan 0.000 0.436 225 Y N 0.887 121.165 120.300 -0.038 0.000 2.181 225 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 225 Y C 1.712 177.599 175.900 -0.021 0.000 1.146 225 Y CA 2.073 60.157 58.100 -0.026 0.000 1.164 225 Y CB 0.121 38.562 38.460 -0.030 0.000 0.982 225 Y HN 0.252 nan 8.280 nan 0.000 0.515 226 E N 0.153 120.308 120.200 -0.075 0.000 2.150 226 E HA -0.190 4.160 4.350 0.000 0.000 0.193 226 E C 2.075 178.595 176.600 -0.132 0.000 0.985 226 E CA 1.267 57.585 56.400 -0.136 0.000 0.814 226 E CB -0.146 29.530 29.700 -0.040 0.000 0.752 226 E HN 0.515 nan 8.360 nan 0.000 0.466 227 L N 1.099 122.272 121.223 -0.084 0.000 2.109 227 L HA -0.151 4.189 4.340 0.000 0.000 0.207 227 L C 1.981 178.800 176.870 -0.084 0.000 1.086 227 L CA 0.642 55.442 54.840 -0.065 0.000 0.760 227 L CB -0.301 41.739 42.059 -0.032 0.000 0.910 227 L HN 0.106 nan 8.230 nan 0.000 0.437 228 N N -0.112 118.524 118.700 -0.106 0.000 2.149 228 N HA -0.169 4.571 4.740 0.000 0.000 0.188 228 N C 1.696 177.113 175.510 -0.156 0.000 1.019 228 N CA 1.480 54.465 53.050 -0.109 0.000 0.857 228 N CB -0.143 38.291 38.487 -0.089 0.000 0.997 228 N HN 0.359 nan 8.380 nan 0.000 0.426 229 M N 0.033 119.483 119.600 -0.250 0.000 2.502 229 M HA 0.062 4.543 4.480 0.000 0.000 0.243 229 M C 0.838 177.053 176.300 -0.142 0.000 1.130 229 M CA 0.036 55.197 55.300 -0.232 0.000 1.055 229 M CB 0.366 32.747 32.600 -0.364 0.000 1.457 229 M HN -0.010 nan 8.290 nan 0.000 0.488 230 K N 0.000 120.331 120.400 -0.115 0.000 0.000 230 K HA 0.000 4.320 4.320 0.000 0.000 0.000 230 K CA 0.000 56.241 56.287 -0.076 0.000 0.000 230 K CB 0.000 32.463 32.500 -0.061 0.000 0.000 230 K HN 0.000 nan 8.250 nan 0.000 0.000