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 1d3t_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 0.005 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 0.006 0.000 0.812 7 A N 2.464 125.288 122.820 0.006 0.000 1.873 7 A HA -0.203 4.117 4.320 0.000 0.000 0.218 7 A C 1.011 178.599 177.584 0.008 0.000 1.193 7 A CA 2.364 54.404 52.037 0.006 0.000 0.629 7 A CB -0.300 18.703 19.000 0.006 0.000 0.826 7 A HN 0.546 nan 8.150 nan 0.000 0.447 8 D N -0.360 120.046 120.400 0.010 0.000 2.587 8 D HA 0.152 4.792 4.640 0.000 0.000 0.233 8 D C 0.611 176.920 176.300 0.015 0.000 1.213 8 D CA 0.068 54.076 54.000 0.013 0.000 0.827 8 D CB -1.602 39.206 40.800 0.014 0.000 1.006 8 D HN 0.524 nan 8.370 nan 0.000 0.490 9 C N -1.550 117.757 119.300 0.012 0.000 2.727 9 C HA 0.637 5.098 4.460 0.000 0.000 0.401 9 C C 2.007 177.006 174.990 0.015 0.000 1.294 9 C CA 0.408 59.434 59.018 0.012 0.000 2.134 9 C CB -0.007 27.738 27.740 0.008 0.000 2.724 9 C HN 0.685 nan 8.230 nan 0.000 0.677 10 G N 1.759 110.569 108.800 0.016 0.000 2.189 10 G HA2 -0.243 3.718 3.960 0.000 0.000 0.267 10 G HA3 -0.243 3.718 3.960 0.000 0.000 0.267 10 G C -0.206 174.709 174.900 0.025 0.000 0.975 10 G CA 0.660 45.770 45.100 0.017 0.000 0.644 10 G HN 0.996 nan 8.290 nan 0.000 0.537 11 L N 0.860 122.102 121.223 0.031 0.000 2.280 11 L HA 0.499 4.839 4.340 0.000 0.000 0.287 11 L C 0.838 177.743 176.870 0.058 0.000 1.023 11 L CA -0.880 53.986 54.840 0.043 0.000 0.819 11 L CB 1.299 43.380 42.059 0.037 0.000 1.212 11 L HN 0.067 nan 8.230 nan 0.000 0.420 12 R N 4.087 124.640 120.500 0.089 0.000 2.298 12 R HA 0.173 4.513 4.340 0.000 0.000 0.310 12 R C -1.581 174.794 176.300 0.125 0.000 1.068 12 R CA -1.607 54.572 56.100 0.131 0.000 0.957 12 R CB 0.821 31.251 30.300 0.217 0.000 1.003 12 R HN 0.325 nan 8.270 nan 0.000 0.454 13 P HA -0.168 nan 4.420 nan 0.000 0.218 13 P C 0.675 177.979 177.300 0.006 0.000 1.148 13 P CA 1.269 64.393 63.100 0.040 0.000 0.822 13 P CB 0.252 31.968 31.700 0.027 0.000 0.784 14 L N -4.023 117.201 121.223 0.002 0.000 2.592 14 L HA 0.152 4.492 4.340 0.000 0.000 0.227 14 L C 1.302 177.892 176.870 -0.466 0.000 1.127 14 L CA 0.476 55.188 54.840 -0.212 0.000 0.884 14 L CB -0.126 41.768 42.059 -0.274 0.000 1.065 14 L HN -0.035 nan 8.230 nan 0.000 0.457 15 F N -0.823 119.130 119.950 0.004 0.000 2.102 15 F HA 0.103 4.630 4.527 -0.000 0.000 0.245 15 F C 2.204 178.007 175.800 0.005 0.000 1.049 15 F CA -0.160 57.843 58.000 0.005 0.000 1.227 15 F CB 0.053 39.056 39.000 0.005 0.000 1.527 15 F HN -0.270 nan 8.300 nan 0.000 0.624 16 E N 1.171 121.509 120.200 0.229 0.000 2.031 16 E HA -0.134 4.217 4.350 0.000 0.000 0.193 16 E C 1.796 178.441 176.600 0.075 0.000 0.994 16 E CA 1.355 57.828 56.400 0.122 0.000 0.800 16 E CB -0.177 29.579 29.700 0.093 0.000 0.752 16 E HN 0.146 nan 8.360 nan 0.000 0.447 17 K N 0.462 120.901 120.400 0.064 0.000 2.360 17 K HA -0.106 4.214 4.320 0.000 0.000 0.201 17 K C 1.407 178.016 176.600 0.016 0.000 1.046 17 K CA 0.856 57.163 56.287 0.033 0.000 0.940 17 K CB 0.027 32.543 32.500 0.027 0.000 0.748 17 K HN 0.067 nan 8.250 nan 0.000 0.465 18 K N 0.010 120.417 120.400 0.011 0.000 2.358 18 K HA 0.081 4.401 4.320 0.000 0.000 0.200 18 K C 0.212 176.813 176.600 0.002 0.000 1.030 18 K CA -0.017 56.261 56.287 -0.014 0.000 1.097 18 K CB 0.604 33.065 32.500 -0.064 0.000 0.862 18 K HN -0.109 nan 8.250 nan 0.000 0.534 19 S N 0.865 116.582 115.700 0.030 0.000 3.672 19 S HA -0.128 4.342 4.470 0.000 0.000 0.319 19 S C -0.179 174.450 174.600 0.049 0.000 1.151 19 S CA 0.299 58.523 58.200 0.039 0.000 0.911 19 S CB -1.185 62.028 63.200 0.023 0.000 0.939 19 S HN 0.247 nan 8.310 nan 0.000 0.524 20 L N 0.882 122.147 121.223 0.070 0.000 2.331 20 L HA 0.618 4.959 4.340 0.000 0.000 0.275 20 L C 0.452 177.466 176.870 0.239 0.000 1.022 20 L CA -0.685 54.213 54.840 0.097 0.000 0.812 20 L CB 1.519 43.576 42.059 -0.003 0.000 1.257 20 L HN 0.203 nan 8.230 nan 0.000 0.435 21 E N 0.458 120.791 120.200 0.221 0.000 2.191 21 E HA 0.220 4.570 4.350 0.000 0.000 0.274 21 E C -1.284 175.467 176.600 0.252 0.000 0.948 21 E CA -0.807 55.714 56.400 0.201 0.000 0.802 21 E CB 1.826 31.577 29.700 0.086 0.000 1.137 21 E HN 0.568 nan 8.360 nan 0.000 0.397 22 D N 1.270 121.680 120.400 0.017 0.000 2.344 22 D HA 0.015 4.655 4.640 0.000 0.000 0.244 22 D C 0.814 177.105 176.300 -0.016 0.000 1.134 22 D CA -0.405 53.544 54.000 -0.085 0.000 0.930 22 D CB 0.906 41.347 40.800 -0.599 0.000 1.175 22 D HN 0.235 nan 8.370 nan 0.000 0.437 23 K N -0.804 119.605 120.400 0.016 0.000 2.144 23 K HA -0.212 4.108 4.320 0.000 0.000 0.209 23 K C 1.122 177.709 176.600 -0.021 0.000 1.047 23 K CA 2.048 58.340 56.287 0.009 0.000 0.927 23 K CB -0.249 32.260 32.500 0.015 0.000 0.716 23 K HN 0.761 nan 8.250 nan 0.000 0.454 24 T N -3.256 111.268 114.554 -0.050 0.000 3.111 24 T HA 0.088 4.438 4.350 0.000 0.000 0.284 24 T C 1.016 175.671 174.700 -0.075 0.000 0.983 24 T CA -0.077 61.990 62.100 -0.056 0.000 0.900 24 T CB 0.321 69.158 68.868 -0.052 0.000 1.132 24 T HN 0.370 nan 8.240 nan 0.000 0.531 25 E N 1.307 121.454 120.200 -0.088 0.000 2.265 25 E HA -0.179 4.171 4.350 0.000 0.000 0.196 25 E C 2.141 178.684 176.600 -0.094 0.000 0.996 25 E CA 0.539 56.883 56.400 -0.094 0.000 0.832 25 E CB -0.217 29.424 29.700 -0.098 0.000 0.756 25 E HN 0.255 nan 8.360 nan 0.000 0.491 26 R N 1.280 121.735 120.500 -0.075 0.000 2.081 26 R HA -0.117 4.223 4.340 0.000 0.000 0.235 26 R C 2.126 178.356 176.300 -0.116 0.000 1.131 26 R CA 1.785 57.839 56.100 -0.078 0.000 0.960 26 R CB -0.314 29.956 30.300 -0.050 0.000 0.856 26 R HN 0.398 nan 8.270 nan 0.000 0.436 27 E N 0.028 120.163 120.200 -0.108 0.000 2.070 27 E HA -0.243 4.107 4.350 0.000 0.000 0.197 27 E C 1.771 178.250 176.600 -0.202 0.000 1.004 27 E CA 1.735 58.063 56.400 -0.121 0.000 0.805 27 E CB -0.114 29.532 29.700 -0.090 0.000 0.744 27 E HN 0.302 nan 8.360 nan 0.000 0.451 28 L N 0.422 121.501 121.223 -0.239 0.000 1.955 28 L HA -0.240 4.100 4.340 0.000 0.000 0.213 28 L C 2.618 178.980 176.870 -0.847 0.000 1.072 28 L CA 0.759 55.340 54.840 -0.432 0.000 0.755 28 L CB -0.700 41.200 42.059 -0.264 0.000 0.888 28 L HN 0.270 nan 8.230 nan 0.000 0.432 29 L N 0.206 121.098 121.223 -0.552 0.000 2.129 29 L HA -0.217 4.124 4.340 0.000 0.000 0.212 29 L C 2.421 179.093 176.870 -0.330 0.000 1.087 29 L CA 1.821 56.400 54.840 -0.435 0.000 0.757 29 L CB -1.189 40.791 42.059 -0.131 0.000 0.896 29 L HN 0.446 nan 8.230 nan 0.000 0.434 30 E N -0.730 119.310 120.200 -0.266 0.000 2.427 30 E HA -0.095 4.256 4.350 0.000 0.000 0.196 30 E C 2.068 178.582 176.600 -0.144 0.000 1.028 30 E CA 0.948 57.258 56.400 -0.150 0.000 0.864 30 E CB 0.115 29.751 29.700 -0.107 0.000 0.813 30 E HN 0.528 nan 8.360 nan 0.000 0.514 31 S N 0.029 115.574 115.700 -0.258 0.000 2.501 31 S HA -0.049 4.421 4.470 0.000 0.000 0.220 31 S C 0.518 175.146 174.600 0.046 0.000 0.997 31 S CA -0.130 57.992 58.200 -0.129 0.000 0.919 31 S CB -0.105 63.005 63.200 -0.151 0.000 0.778 31 S HN 0.087 nan 8.310 nan 0.000 0.523 32 Y N 3.470 123.767 120.300 -0.006 0.000 2.594 32 Y HA 0.432 4.982 4.550 0.000 0.000 0.344 32 Y C 0.801 176.698 175.900 -0.004 0.000 1.185 32 Y CA -2.482 55.615 58.100 -0.006 0.000 1.565 32 Y CB -0.939 37.517 38.460 -0.006 0.000 1.415 32 Y HN 0.158 nan 8.280 nan 0.000 0.488 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 61.345 61.300 0.074 0.000 1.566 33 I CB 0.000 38.030 38.000 0.049 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494