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 1sdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.146 45.100 0.076 0.000 0.502 2 I N 0.053 120.446 120.570 -0.296 0.000 2.286 2 I HA -0.119 4.052 4.170 0.002 0.000 0.248 2 I C 2.412 178.368 176.117 -0.269 0.000 1.115 2 I CA 1.355 62.288 61.300 -0.612 0.000 1.392 2 I CB 0.003 37.459 38.000 -0.907 0.000 1.065 2 I HN 0.245 nan 8.210 nan 0.000 0.418 3 V N 0.868 120.684 119.914 -0.162 0.000 2.379 3 V HA -0.235 3.886 4.120 0.002 0.000 0.245 3 V C 2.282 178.341 176.094 -0.058 0.000 1.044 3 V CA 1.871 64.114 62.300 -0.095 0.000 1.036 3 V CB -0.679 31.103 31.823 -0.069 0.000 0.664 3 V HN 0.401 nan 8.190 nan 0.000 0.453 4 E N 0.336 120.512 120.200 -0.039 0.000 2.077 4 E HA -0.225 4.126 4.350 0.002 0.000 0.193 4 E C 2.265 178.864 176.600 -0.002 0.000 0.989 4 E CA 1.390 57.783 56.400 -0.011 0.000 0.800 4 E CB -0.251 29.451 29.700 0.005 0.000 0.746 4 E HN 0.674 nan 8.360 nan 0.000 0.452 5 Q N -1.110 118.691 119.800 0.002 0.000 2.302 5 Q HA 0.068 4.409 4.340 0.002 0.000 0.202 5 Q C 1.725 177.736 176.000 0.018 0.000 0.936 5 Q CA 0.981 56.803 55.803 0.032 0.000 0.886 5 Q CB 0.324 29.121 28.738 0.097 0.000 0.986 5 Q HN 0.324 nan 8.270 nan 0.000 0.487 6 c N -1.233 117.354 118.600 -0.021 0.000 2.820 6 c HA 0.153 4.724 4.570 0.002 0.000 0.323 6 c C 2.554 176.629 174.090 -0.024 0.000 1.279 6 c CA -0.542 55.775 56.329 -0.021 0.000 1.790 6 c CB -0.352 42.124 42.510 -0.057 0.000 2.328 6 c HN 0.673 nan 8.230 nan 0.000 0.579 7 C N 0.406 119.686 119.300 -0.034 0.000 2.519 7 C HA 0.045 4.506 4.460 0.002 0.000 0.297 7 C C 2.878 177.859 174.990 -0.015 0.000 1.414 7 C CA 1.530 60.532 59.018 -0.027 0.000 1.893 7 C CB -1.030 26.688 27.740 -0.036 0.000 2.134 7 C HN 0.565 nan 8.230 nan 0.000 0.580 8 T N 0.245 114.791 114.554 -0.014 0.000 2.737 8 T HA -0.035 4.316 4.350 0.002 0.000 0.265 8 T C 1.210 175.910 174.700 -0.001 0.000 1.038 8 T CA 1.667 63.764 62.100 -0.007 0.000 1.144 8 T CB -0.302 68.563 68.868 -0.005 0.000 0.866 8 T HN 0.559 nan 8.240 nan 0.000 0.434 9 S N -0.904 114.797 115.700 0.003 0.000 2.590 9 S HA 0.659 5.130 4.470 0.002 0.000 0.282 9 S C -0.559 174.048 174.600 0.011 0.000 1.136 9 S CA -0.815 57.391 58.200 0.010 0.000 1.030 9 S CB 0.234 63.444 63.200 0.017 0.000 1.195 9 S HN 0.241 nan 8.310 nan 0.000 0.506 10 I N 0.971 121.552 120.570 0.018 0.000 2.545 10 I HA 0.441 4.612 4.170 0.002 0.000 0.292 10 I C -0.684 175.453 176.117 0.035 0.000 1.040 10 I CA -0.747 60.566 61.300 0.021 0.000 1.068 10 I CB 1.820 39.832 38.000 0.020 0.000 1.251 10 I HN 0.776 nan 8.210 nan 0.000 0.424 11 c N 2.599 121.223 118.600 0.042 0.000 2.634 11 c HA 0.830 5.401 4.570 0.002 0.000 0.313 11 c C 0.542 174.675 174.090 0.072 0.000 1.198 11 c CA -0.683 55.686 56.329 0.065 0.000 1.605 11 c CB 0.953 43.514 42.510 0.085 0.000 2.196 11 c HN 0.860 nan 8.230 nan 0.000 0.486 12 S N 2.007 117.764 115.700 0.094 0.000 2.634 12 S HA 0.376 4.847 4.470 0.002 0.000 0.261 12 S C 0.765 175.440 174.600 0.125 0.000 1.271 12 S CA -0.505 57.768 58.200 0.123 0.000 0.985 12 S CB 0.282 63.584 63.200 0.170 0.000 0.968 12 S HN 0.739 nan 8.310 nan 0.000 0.568 13 L N 0.001 121.299 121.223 0.125 0.000 2.291 13 L HA 0.089 4.430 4.340 0.002 0.000 0.214 13 L C 2.033 178.864 176.870 -0.065 0.000 1.120 13 L CA 1.323 56.166 54.840 0.005 0.000 0.799 13 L CB -1.885 40.136 42.059 -0.063 0.000 0.925 13 L HN 0.728 nan 8.230 nan 0.000 0.446 14 Y N -0.230 120.085 120.300 0.025 0.000 2.263 14 Y HA -0.168 4.383 4.550 0.001 0.000 0.292 14 Y C 2.593 178.505 175.900 0.020 0.000 1.130 14 Y CA 0.932 59.043 58.100 0.017 0.000 1.179 14 Y CB -0.471 37.994 38.460 0.008 0.000 0.998 14 Y HN 0.291 nan 8.280 nan 0.000 0.532 15 Q N -0.505 119.398 119.800 0.172 0.000 2.187 15 Q HA -0.100 4.240 4.340 0.002 0.000 0.199 15 Q C 2.222 178.315 176.000 0.154 0.000 0.957 15 Q CA 0.731 56.609 55.803 0.126 0.000 0.857 15 Q CB -0.082 28.736 28.738 0.133 0.000 0.929 15 Q HN 0.449 nan 8.270 nan 0.000 0.453 16 L N 1.008 122.320 121.223 0.148 0.000 2.156 16 L HA -0.143 4.198 4.340 0.002 0.000 0.208 16 L C 2.140 179.107 176.870 0.162 0.000 1.095 16 L CA 1.417 56.376 54.840 0.197 0.000 0.770 16 L CB -0.226 41.890 42.059 0.094 0.000 0.914 16 L HN 0.349 nan 8.230 nan 0.000 0.439 17 E N -0.143 120.083 120.200 0.043 0.000 2.338 17 E HA -0.213 4.137 4.350 0.002 0.000 0.197 17 E C 1.458 178.045 176.600 -0.021 0.000 1.007 17 E CA 0.482 56.879 56.400 -0.006 0.000 0.849 17 E CB 0.180 29.835 29.700 -0.074 0.000 0.774 17 E HN 0.503 nan 8.360 nan 0.000 0.506 18 N N -0.028 118.631 118.700 -0.068 0.000 2.364 18 N HA -0.168 4.573 4.740 0.002 0.000 0.183 18 N C 0.558 175.852 175.510 -0.360 0.000 1.022 18 N CA 0.975 53.881 53.050 -0.240 0.000 0.883 18 N CB -0.182 38.085 38.487 -0.367 0.000 0.965 18 N HN 0.373 nan 8.380 nan 0.000 0.438 19 Y N -0.143 120.156 120.300 -0.003 0.000 2.461 19 Y HA 0.195 4.745 4.550 0.001 0.000 0.277 19 Y C 0.882 176.777 175.900 -0.007 0.000 1.182 19 Y CA -0.626 57.472 58.100 -0.004 0.000 1.276 19 Y CB -0.084 38.374 38.460 -0.003 0.000 1.087 19 Y HN -0.098 nan 8.280 nan 0.000 0.519 20 C N 1.612 120.952 119.300 0.066 0.000 2.534 20 C HA 0.197 4.658 4.460 0.002 0.000 0.385 20 C C 0.846 175.846 174.990 0.017 0.000 1.264 20 C CA -1.158 57.883 59.018 0.040 0.000 2.342 20 C CB -0.028 27.719 27.740 0.012 0.000 2.564 20 C HN 0.395 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.741 4.740 0.002 0.000 0.220 21 N CA 0.000 53.055 53.050 0.009 0.000 0.885 21 N CB 0.000 38.493 38.487 0.010 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667