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 1d4p_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 1.638 124.461 122.820 0.006 0.000 1.858 7 A HA -0.180 4.140 4.320 0.000 0.000 0.216 7 A C 0.949 178.538 177.584 0.008 0.000 1.190 7 A CA 2.362 54.403 52.037 0.006 0.000 0.617 7 A CB -0.343 18.660 19.000 0.006 0.000 0.827 7 A HN 0.534 nan 8.150 nan 0.000 0.443 8 D N -0.341 120.065 120.400 0.010 0.000 2.738 8 D HA 0.168 4.809 4.640 0.000 0.000 0.246 8 D C 0.540 176.849 176.300 0.015 0.000 1.270 8 D CA -0.060 53.948 54.000 0.013 0.000 0.833 8 D CB -1.590 39.218 40.800 0.014 0.000 1.040 8 D HN 0.498 nan 8.370 nan 0.000 0.487 9 C N -1.423 117.885 119.300 0.013 0.000 2.703 9 C HA 0.641 5.101 4.460 0.000 0.000 0.411 9 C C 1.980 176.980 174.990 0.016 0.000 1.290 9 C CA 0.340 59.366 59.018 0.013 0.000 2.054 9 C CB -0.123 27.623 27.740 0.009 0.000 2.732 9 C HN 0.732 nan 8.230 nan 0.000 0.650 10 G N 2.182 110.993 108.800 0.018 0.000 2.189 10 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 10 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 10 G C -0.196 174.722 174.900 0.030 0.000 0.975 10 G CA 0.602 45.715 45.100 0.021 0.000 0.644 10 G HN 0.996 nan 8.290 nan 0.000 0.537 11 L N 0.879 122.123 121.223 0.035 0.000 2.276 11 L HA 0.488 4.828 4.340 0.000 0.000 0.286 11 L C 0.747 177.654 176.870 0.063 0.000 1.024 11 L CA -0.916 53.953 54.840 0.048 0.000 0.826 11 L CB 1.232 43.314 42.059 0.038 0.000 1.211 11 L HN 0.097 nan 8.230 nan 0.000 0.422 12 R N 3.957 124.515 120.500 0.096 0.000 2.298 12 R HA 0.187 4.528 4.340 0.000 0.000 0.310 12 R C -1.623 174.748 176.300 0.119 0.000 1.068 12 R CA -1.601 54.578 56.100 0.133 0.000 0.957 12 R CB 0.619 31.058 30.300 0.231 0.000 1.003 12 R HN 0.310 nan 8.270 nan 0.000 0.454 13 P HA -0.203 nan 4.420 nan 0.000 0.216 13 P C 0.703 177.992 177.300 -0.019 0.000 1.157 13 P CA 1.446 64.562 63.100 0.027 0.000 0.880 13 P CB 0.176 31.886 31.700 0.017 0.000 0.791 14 L N -4.165 117.031 121.223 -0.044 0.000 2.599 14 L HA 0.061 4.401 4.340 0.000 0.000 0.230 14 L C 1.409 177.909 176.870 -0.617 0.000 1.141 14 L CA 0.564 55.224 54.840 -0.300 0.000 0.877 14 L CB -0.296 41.543 42.059 -0.367 0.000 1.009 14 L HN -0.035 nan 8.230 nan 0.000 0.447 15 F N -0.815 119.137 119.950 0.004 0.000 1.996 15 F HA 0.116 4.643 4.527 -0.000 0.000 0.222 15 F C 2.185 177.988 175.800 0.006 0.000 1.203 15 F CA -0.268 57.734 58.000 0.005 0.000 1.296 15 F CB -0.236 38.768 39.000 0.006 0.000 1.782 15 F HN -0.308 nan 8.300 nan 0.000 0.334 16 E N 1.189 121.518 120.200 0.216 0.000 2.070 16 E HA -0.180 4.170 4.350 0.000 0.000 0.197 16 E C 1.769 178.409 176.600 0.065 0.000 1.004 16 E CA 1.539 58.008 56.400 0.115 0.000 0.805 16 E CB -0.223 29.533 29.700 0.093 0.000 0.744 16 E HN 0.184 nan 8.360 nan 0.000 0.451 17 K N 0.360 120.792 120.400 0.052 0.000 2.280 17 K HA -0.100 4.221 4.320 0.000 0.000 0.202 17 K C 1.313 177.917 176.600 0.005 0.000 1.047 17 K CA 0.911 57.212 56.287 0.024 0.000 0.942 17 K CB 0.027 32.536 32.500 0.016 0.000 0.739 17 K HN 0.108 nan 8.250 nan 0.000 0.457 18 K N 0.165 120.562 120.400 -0.005 0.000 2.358 18 K HA 0.073 4.393 4.320 0.000 0.000 0.200 18 K C 0.175 176.770 176.600 -0.008 0.000 1.030 18 K CA -0.031 56.241 56.287 -0.025 0.000 1.097 18 K CB 0.657 33.113 32.500 -0.074 0.000 0.862 18 K HN -0.079 nan 8.250 nan 0.000 0.534 19 S N 0.997 116.708 115.700 0.019 0.000 3.698 19 S HA -0.142 4.329 4.470 0.000 0.000 0.338 19 S C -0.261 174.363 174.600 0.040 0.000 1.089 19 S CA 0.282 58.501 58.200 0.032 0.000 0.991 19 S CB -1.293 61.919 63.200 0.019 0.000 0.909 19 S HN 0.256 nan 8.310 nan 0.000 0.485 20 L N 1.234 122.491 121.223 0.057 0.000 2.334 20 L HA 0.616 4.957 4.340 0.000 0.000 0.276 20 L C 0.426 177.437 176.870 0.235 0.000 1.014 20 L CA -0.721 54.169 54.840 0.082 0.000 0.815 20 L CB 1.587 43.630 42.059 -0.027 0.000 1.268 20 L HN 0.264 nan 8.230 nan 0.000 0.428 21 E N 0.798 121.127 120.200 0.214 0.000 2.214 21 E HA 0.249 4.599 4.350 0.000 0.000 0.274 21 E C -1.228 175.524 176.600 0.254 0.000 0.977 21 E CA -0.859 55.664 56.400 0.205 0.000 0.827 21 E CB 1.645 31.398 29.700 0.088 0.000 1.130 21 E HN 0.569 nan 8.360 nan 0.000 0.394 22 D N 0.752 121.170 120.400 0.030 0.000 2.411 22 D HA 0.023 4.663 4.640 0.000 0.000 0.251 22 D C 0.727 177.012 176.300 -0.024 0.000 1.201 22 D CA -0.460 53.485 54.000 -0.092 0.000 0.996 22 D CB 0.798 41.259 40.800 -0.566 0.000 1.101 22 D HN 0.215 nan 8.370 nan 0.000 0.504 23 K N -1.487 118.905 120.400 -0.013 0.000 2.160 23 K HA -0.141 4.179 4.320 0.000 0.000 0.206 23 K C 1.070 177.652 176.600 -0.030 0.000 1.047 23 K CA 1.819 58.102 56.287 -0.006 0.000 0.930 23 K CB -0.182 32.318 32.500 0.000 0.000 0.720 23 K HN 0.736 nan 8.250 nan 0.000 0.450 24 T N -3.197 111.322 114.554 -0.058 0.000 3.058 24 T HA 0.076 4.426 4.350 0.000 0.000 0.278 24 T C 1.047 175.702 174.700 -0.075 0.000 0.974 24 T CA -0.206 61.858 62.100 -0.059 0.000 0.893 24 T CB 0.299 69.134 68.868 -0.056 0.000 1.138 24 T HN 0.331 nan 8.240 nan 0.000 0.529 25 E N 1.471 121.621 120.200 -0.084 0.000 2.265 25 E HA -0.173 4.178 4.350 0.000 0.000 0.196 25 E C 2.153 178.699 176.600 -0.090 0.000 0.996 25 E CA 0.568 56.916 56.400 -0.087 0.000 0.832 25 E CB -0.249 29.401 29.700 -0.084 0.000 0.756 25 E HN 0.274 nan 8.360 nan 0.000 0.491 26 R N 1.245 121.702 120.500 -0.073 0.000 2.120 26 R HA -0.123 4.218 4.340 0.000 0.000 0.234 26 R C 2.117 178.349 176.300 -0.113 0.000 1.123 26 R CA 1.676 57.730 56.100 -0.077 0.000 0.975 26 R CB -0.190 30.080 30.300 -0.049 0.000 0.866 26 R HN 0.418 nan 8.270 nan 0.000 0.446 27 E N -0.063 120.072 120.200 -0.109 0.000 2.051 27 E HA -0.201 4.150 4.350 0.000 0.000 0.192 27 E C 1.697 178.176 176.600 -0.202 0.000 0.991 27 E CA 1.363 57.690 56.400 -0.121 0.000 0.799 27 E CB -0.033 29.614 29.700 -0.089 0.000 0.748 27 E HN 0.325 nan 8.360 nan 0.000 0.449 28 L N 0.516 121.596 121.223 -0.238 0.000 1.976 28 L HA -0.217 4.123 4.340 0.000 0.000 0.209 28 L C 2.613 178.950 176.870 -0.889 0.000 1.071 28 L CA 0.662 55.245 54.840 -0.427 0.000 0.746 28 L CB -0.621 41.294 42.059 -0.242 0.000 0.890 28 L HN 0.265 nan 8.230 nan 0.000 0.432 29 L N 0.208 121.092 121.223 -0.564 0.000 2.042 29 L HA -0.210 4.130 4.340 0.000 0.000 0.210 29 L C 2.490 179.139 176.870 -0.368 0.000 1.076 29 L CA 1.839 56.397 54.840 -0.470 0.000 0.749 29 L CB -1.189 40.786 42.059 -0.139 0.000 0.893 29 L HN 0.415 nan 8.230 nan 0.000 0.432 30 E N -0.448 119.595 120.200 -0.262 0.000 2.338 30 E HA -0.140 4.210 4.350 0.000 0.000 0.197 30 E C 2.063 178.572 176.600 -0.152 0.000 1.007 30 E CA 1.162 57.469 56.400 -0.155 0.000 0.849 30 E CB 0.077 29.713 29.700 -0.108 0.000 0.774 30 E HN 0.554 nan 8.360 nan 0.000 0.506 31 S N -0.103 115.438 115.700 -0.265 0.000 2.501 31 S HA -0.051 4.419 4.470 0.000 0.000 0.220 31 S C 0.552 175.163 174.600 0.018 0.000 0.997 31 S CA -0.161 57.957 58.200 -0.136 0.000 0.919 31 S CB -0.107 63.010 63.200 -0.137 0.000 0.778 31 S HN 0.092 nan 8.310 nan 0.000 0.523 32 Y N 3.683 123.980 120.300 -0.006 0.000 2.594 32 Y HA 0.394 4.944 4.550 0.000 0.000 0.344 32 Y C 0.940 176.838 175.900 -0.003 0.000 1.185 32 Y CA -2.383 55.714 58.100 -0.005 0.000 1.565 32 Y CB -1.112 37.345 38.460 -0.005 0.000 1.415 32 Y HN 0.170 nan 8.280 nan 0.000 0.488 33 I N 0.000 120.654 120.570 0.140 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