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 1u8t_1_E DATA FIRST_RESID 4 DATA SEQUENCE SILSQAEIDA LLN 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 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 I N 3.360 123.930 120.570 -0.000 0.000 2.533 5 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 5 I C -0.530 175.587 176.117 -0.000 0.000 1.109 5 I CA -0.223 61.077 61.300 -0.000 0.000 1.412 5 I CB 0.356 38.356 38.000 -0.000 0.000 1.396 5 I HN 0.384 8.594 8.210 -0.000 0.000 0.543 6 L N 6.465 127.688 121.223 -0.000 0.000 2.325 6 L HA 0.328 4.668 4.340 -0.000 0.000 0.279 6 L C 0.508 177.378 176.870 -0.000 0.000 1.054 6 L CA 0.156 54.996 54.840 -0.000 0.000 0.804 6 L CB 1.644 43.703 42.059 -0.000 0.000 1.200 6 L HN 0.678 8.908 8.230 -0.000 0.000 0.436 7 S N 1.162 116.862 115.700 -0.000 0.000 2.632 7 S HA 0.214 4.684 4.470 -0.000 0.000 0.267 7 S C 0.822 175.422 174.600 -0.000 0.000 1.276 7 S CA -0.402 57.798 58.200 -0.000 0.000 0.998 7 S CB 1.071 64.271 63.200 -0.000 0.000 0.953 7 S HN 0.591 8.901 8.310 -0.000 0.000 0.547 8 Q N 1.566 121.366 119.800 -0.000 0.000 2.077 8 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 8 Q C 2.184 178.184 176.000 -0.000 0.000 0.989 8 Q CA 2.597 58.400 55.803 -0.000 0.000 0.853 8 Q CB -1.195 27.543 28.738 -0.000 0.000 0.907 8 Q HN 0.948 9.218 8.270 -0.000 0.000 0.418 9 A N 0.070 122.890 122.820 -0.000 0.000 1.865 9 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 9 A C 2.010 179.594 177.584 -0.000 0.000 1.191 9 A CA 1.892 53.929 52.037 -0.000 0.000 0.623 9 A CB -0.785 18.215 19.000 -0.000 0.000 0.826 9 A HN 0.567 8.717 8.150 -0.000 0.000 0.444 10 E N -0.393 119.807 120.200 -0.000 0.000 2.031 10 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 10 E C 1.874 178.474 176.600 -0.000 0.000 0.994 10 E CA 1.413 57.813 56.400 -0.000 0.000 0.800 10 E CB -0.307 29.393 29.700 -0.000 0.000 0.752 10 E HN 0.673 9.033 8.360 -0.000 0.000 0.447 11 I N 1.387 121.957 120.570 -0.000 0.000 2.264 11 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 11 I C 1.725 177.842 176.117 -0.000 0.000 1.111 11 I CA 1.060 62.360 61.300 -0.000 0.000 1.382 11 I CB -0.241 37.759 38.000 -0.000 0.000 1.060 11 I HN 0.093 8.303 8.210 -0.000 0.000 0.418 12 D N 1.030 121.430 120.400 -0.000 0.000 2.158 12 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 12 D C 2.182 178.482 176.300 -0.000 0.000 0.995 12 D CA 1.575 55.575 54.000 -0.000 0.000 0.846 12 D CB -0.190 40.610 40.800 -0.000 0.000 0.941 12 D HN 0.394 8.764 8.370 -0.000 0.000 0.456 13 A N -0.621 122.199 122.820 -0.000 0.000 2.172 13 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 13 A C 1.862 179.446 177.584 -0.000 0.000 1.154 13 A CA 0.936 52.973 52.037 -0.000 0.000 0.701 13 A CB -0.197 18.803 19.000 -0.000 0.000 0.789 13 A HN 0.299 8.449 8.150 -0.000 0.000 0.465 14 L N -3.380 117.843 121.223 -0.000 0.000 2.948 14 L HA 0.397 4.737 4.340 -0.000 0.000 0.259 14 L C 1.561 178.431 176.870 -0.000 0.000 1.136 14 L CA 0.183 55.023 54.840 -0.000 0.000 0.959 14 L CB 0.332 42.391 42.059 -0.000 0.000 1.370 14 L HN 0.209 8.439 8.230 -0.000 0.000 0.552 15 L N -1.005 120.218 121.223 -0.000 0.000 2.840 15 L HA 0.377 4.717 4.340 -0.000 0.000 0.249 15 L C -0.054 176.816 176.870 -0.000 0.000 1.119 15 L CA 0.113 54.953 54.840 -0.000 0.000 0.930 15 L CB 0.616 42.675 42.059 -0.000 0.000 1.295 15 L HN 0.241 8.471 8.230 -0.000 0.000 0.534 16 N N 0.000 118.700 118.700 -0.000 0.000 0.000 16 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 16 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 16 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 16 N HN 0.000 8.380 8.380 -0.000 0.000 0.000