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 1d3d_1_A DATA FIRST_RESID 6 DATA SEQUENCE EADCGLRPLF EKKSLEDKTE RELLESYI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.006 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.704 29.700 0.007 0.000 0.812 7 A N 2.032 124.856 122.820 0.006 0.000 1.884 7 A HA -0.221 4.099 4.320 0.000 0.000 0.219 7 A C 0.998 178.586 177.584 0.008 0.000 1.197 7 A CA 2.550 54.591 52.037 0.006 0.000 0.637 7 A CB -0.387 18.616 19.000 0.006 0.000 0.827 7 A HN 0.560 nan 8.150 nan 0.000 0.450 8 D N -0.543 119.863 120.400 0.010 0.000 2.615 8 D HA 0.165 4.805 4.640 0.000 0.000 0.236 8 D C 0.572 176.881 176.300 0.015 0.000 1.233 8 D CA 0.036 54.044 54.000 0.013 0.000 0.829 8 D CB -1.671 39.137 40.800 0.014 0.000 1.024 8 D HN 0.535 nan 8.370 nan 0.000 0.490 9 C N -1.140 118.168 119.300 0.012 0.000 2.665 9 C HA 0.597 5.057 4.460 0.000 0.000 0.416 9 C C 1.959 176.959 174.990 0.016 0.000 1.305 9 C CA 0.357 59.383 59.018 0.013 0.000 1.903 9 C CB -0.256 27.489 27.740 0.009 0.000 2.704 9 C HN 0.730 nan 8.230 nan 0.000 0.629 10 G N 2.373 111.184 108.800 0.018 0.000 2.189 10 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 10 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 10 G C -0.232 174.686 174.900 0.030 0.000 0.975 10 G CA 0.577 45.689 45.100 0.021 0.000 0.644 10 G HN 1.023 nan 8.290 nan 0.000 0.537 11 L N 0.846 122.091 121.223 0.035 0.000 2.294 11 L HA 0.497 4.837 4.340 0.000 0.000 0.283 11 L C 0.783 177.690 176.870 0.062 0.000 1.015 11 L CA -0.922 53.946 54.840 0.048 0.000 0.831 11 L CB 1.271 43.353 42.059 0.038 0.000 1.217 11 L HN 0.075 nan 8.230 nan 0.000 0.420 12 R N 3.845 124.402 120.500 0.096 0.000 2.347 12 R HA 0.163 4.504 4.340 0.000 0.000 0.304 12 R C -1.579 174.791 176.300 0.117 0.000 1.072 12 R CA -1.573 54.606 56.100 0.133 0.000 0.980 12 R CB 0.632 31.070 30.300 0.229 0.000 0.986 12 R HN 0.306 nan 8.270 nan 0.000 0.448 13 P HA -0.209 nan 4.420 nan 0.000 0.216 13 P C 0.654 177.944 177.300 -0.016 0.000 1.157 13 P CA 1.484 64.601 63.100 0.028 0.000 0.880 13 P CB 0.178 31.890 31.700 0.020 0.000 0.791 14 L N -4.296 116.904 121.223 -0.038 0.000 2.591 14 L HA 0.096 4.436 4.340 0.000 0.000 0.228 14 L C 1.366 177.878 176.870 -0.597 0.000 1.133 14 L CA 0.469 55.138 54.840 -0.286 0.000 0.880 14 L CB -0.286 41.558 42.059 -0.358 0.000 1.033 14 L HN -0.031 nan 8.230 nan 0.000 0.450 15 F N -0.707 119.245 119.950 0.005 0.000 2.009 15 F HA 0.117 4.644 4.527 -0.000 0.000 0.228 15 F C 2.169 177.972 175.800 0.006 0.000 1.168 15 F CA -0.252 57.751 58.000 0.005 0.000 1.286 15 F CB -0.144 38.859 39.000 0.006 0.000 1.725 15 F HN -0.297 nan 8.300 nan 0.000 0.418 16 E N 1.182 121.515 120.200 0.222 0.000 2.097 16 E HA -0.177 4.173 4.350 0.000 0.000 0.196 16 E C 1.772 178.412 176.600 0.068 0.000 1.000 16 E CA 1.500 57.971 56.400 0.118 0.000 0.804 16 E CB -0.211 29.545 29.700 0.094 0.000 0.740 16 E HN 0.184 nan 8.360 nan 0.000 0.454 17 K N 0.340 120.773 120.400 0.055 0.000 2.280 17 K HA -0.090 4.230 4.320 0.000 0.000 0.202 17 K C 1.389 177.993 176.600 0.006 0.000 1.047 17 K CA 0.917 57.219 56.287 0.025 0.000 0.942 17 K CB 0.029 32.540 32.500 0.018 0.000 0.739 17 K HN 0.106 nan 8.250 nan 0.000 0.457 18 K N 0.179 120.576 120.400 -0.005 0.000 2.358 18 K HA 0.062 4.383 4.320 0.000 0.000 0.200 18 K C 0.191 176.786 176.600 -0.008 0.000 1.030 18 K CA -0.005 56.267 56.287 -0.025 0.000 1.097 18 K CB 0.665 33.122 32.500 -0.072 0.000 0.862 18 K HN -0.061 nan 8.250 nan 0.000 0.534 19 S N 1.048 116.759 115.700 0.019 0.000 3.749 19 S HA -0.136 4.334 4.470 0.000 0.000 0.348 19 S C -0.316 174.308 174.600 0.040 0.000 1.045 19 S CA 0.212 58.432 58.200 0.033 0.000 1.051 19 S CB -1.377 61.835 63.200 0.021 0.000 0.898 19 S HN 0.250 nan 8.310 nan 0.000 0.472 20 L N 1.220 122.478 121.223 0.058 0.000 2.334 20 L HA 0.630 4.971 4.340 0.000 0.000 0.276 20 L C 0.406 177.417 176.870 0.235 0.000 1.014 20 L CA -0.781 54.108 54.840 0.080 0.000 0.815 20 L CB 1.671 43.710 42.059 -0.033 0.000 1.268 20 L HN 0.315 nan 8.230 nan 0.000 0.428 21 E N 0.732 121.063 120.200 0.218 0.000 2.202 21 E HA 0.251 4.601 4.350 0.000 0.000 0.272 21 E C -1.283 175.472 176.600 0.258 0.000 0.951 21 E CA -0.865 55.661 56.400 0.211 0.000 0.813 21 E CB 1.784 31.538 29.700 0.091 0.000 1.151 21 E HN 0.561 nan 8.360 nan 0.000 0.398 22 D N 0.850 121.265 120.400 0.026 0.000 2.383 22 D HA 0.009 4.649 4.640 0.000 0.000 0.248 22 D C 0.768 177.051 176.300 -0.028 0.000 1.170 22 D CA -0.448 53.488 54.000 -0.106 0.000 0.977 22 D CB 0.849 41.272 40.800 -0.628 0.000 1.120 22 D HN 0.245 nan 8.370 nan 0.000 0.481 23 K N -1.324 119.068 120.400 -0.012 0.000 2.160 23 K HA -0.161 4.159 4.320 0.000 0.000 0.206 23 K C 1.039 177.622 176.600 -0.030 0.000 1.047 23 K CA 1.846 58.130 56.287 -0.005 0.000 0.930 23 K CB -0.200 32.301 32.500 0.002 0.000 0.720 23 K HN 0.736 nan 8.250 nan 0.000 0.450 24 T N -3.200 111.319 114.554 -0.058 0.000 3.111 24 T HA 0.086 4.436 4.350 0.000 0.000 0.284 24 T C 1.005 175.660 174.700 -0.075 0.000 0.983 24 T CA -0.197 61.867 62.100 -0.059 0.000 0.900 24 T CB 0.315 69.150 68.868 -0.056 0.000 1.132 24 T HN 0.348 nan 8.240 nan 0.000 0.531 25 E N 1.377 121.527 120.200 -0.085 0.000 2.204 25 E HA -0.160 4.190 4.350 0.000 0.000 0.195 25 E C 2.149 178.696 176.600 -0.088 0.000 0.990 25 E CA 0.510 56.858 56.400 -0.086 0.000 0.821 25 E CB -0.237 29.413 29.700 -0.084 0.000 0.750 25 E HN 0.262 nan 8.360 nan 0.000 0.477 26 R N 1.269 121.726 120.500 -0.071 0.000 2.127 26 R HA -0.122 4.218 4.340 0.000 0.000 0.238 26 R C 2.107 178.339 176.300 -0.113 0.000 1.134 26 R CA 1.673 57.727 56.100 -0.076 0.000 0.975 26 R CB -0.219 30.052 30.300 -0.049 0.000 0.865 26 R HN 0.431 nan 8.270 nan 0.000 0.447 27 E N -0.087 120.047 120.200 -0.109 0.000 2.077 27 E HA -0.194 4.156 4.350 0.000 0.000 0.193 27 E C 1.646 178.123 176.600 -0.205 0.000 0.989 27 E CA 1.292 57.618 56.400 -0.123 0.000 0.800 27 E CB -0.014 29.632 29.700 -0.090 0.000 0.746 27 E HN 0.329 nan 8.360 nan 0.000 0.452 28 L N 0.467 121.544 121.223 -0.243 0.000 1.988 28 L HA -0.201 4.139 4.340 0.000 0.000 0.207 28 L C 2.595 178.915 176.870 -0.917 0.000 1.071 28 L CA 0.583 55.159 54.840 -0.441 0.000 0.744 28 L CB -0.636 41.275 42.059 -0.246 0.000 0.893 28 L HN 0.247 nan 8.230 nan 0.000 0.433 29 L N 0.297 121.170 121.223 -0.584 0.000 2.043 29 L HA -0.221 4.119 4.340 0.000 0.000 0.212 29 L C 2.486 179.138 176.870 -0.364 0.000 1.075 29 L CA 1.883 56.443 54.840 -0.466 0.000 0.752 29 L CB -1.234 40.746 42.059 -0.131 0.000 0.891 29 L HN 0.415 nan 8.230 nan 0.000 0.432 30 E N -0.458 119.584 120.200 -0.262 0.000 2.338 30 E HA -0.142 4.208 4.350 0.000 0.000 0.197 30 E C 2.085 178.590 176.600 -0.158 0.000 1.007 30 E CA 1.153 57.460 56.400 -0.155 0.000 0.849 30 E CB 0.048 29.684 29.700 -0.108 0.000 0.774 30 E HN 0.544 nan 8.360 nan 0.000 0.506 31 S N -0.041 115.489 115.700 -0.282 0.000 2.528 31 S HA -0.057 4.413 4.470 0.000 0.000 0.219 31 S C 0.471 175.074 174.600 0.004 0.000 0.985 31 S CA -0.131 57.975 58.200 -0.157 0.000 0.914 31 S CB -0.070 63.032 63.200 -0.164 0.000 0.776 31 S HN 0.094 nan 8.310 nan 0.000 0.526 32 Y N 3.421 123.717 120.300 -0.006 0.000 2.636 32 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 32 Y C 0.848 176.746 175.900 -0.004 0.000 1.169 32 Y CA -2.573 55.524 58.100 -0.005 0.000 1.498 32 Y CB -1.002 37.455 38.460 -0.005 0.000 1.362 32 Y HN 0.146 nan 8.280 nan 0.000 0.494 33 I N 0.000 120.653 120.570 0.139 0.000 2.984 33 I HA 0.000 4.170 4.170 0.000 0.000 0.288 33 I CA 0.000 61.346 61.300 0.076 0.000 1.566 33 I CB 0.000 38.030 38.000 0.050 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494