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 2pon_18_A DATA FIRST_RESID 21 DATA SEQUENCE GGTMENLSRR LKVTGDLFDI MSG 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 21 G C 0.000 174.901 174.900 0.001 0.000 0.946 21 G CA 0.000 45.101 45.100 0.001 0.000 0.502 22 G N 0.289 109.090 108.800 0.001 0.000 4.876 22 G HA2 0.364 4.325 3.960 0.001 0.000 0.304 22 G HA3 0.364 4.325 3.960 0.001 0.000 0.304 22 G C -1.131 173.770 174.900 0.001 0.000 1.396 22 G CA 0.075 45.176 45.100 0.001 0.000 0.978 22 G HN -0.161 8.130 8.290 0.001 0.000 0.565 23 T N 1.189 115.744 114.554 0.001 0.000 3.321 23 T HA -0.114 4.237 4.350 0.001 0.000 0.251 23 T C 1.407 176.108 174.700 0.002 0.000 0.999 23 T CA -0.266 61.835 62.100 0.001 0.000 1.186 23 T CB 1.121 69.990 68.868 0.001 0.000 1.163 23 T HN -0.425 7.816 8.240 0.002 0.000 0.399 24 M N 1.532 121.133 119.600 0.002 0.000 2.086 24 M HA -0.274 4.208 4.480 0.003 0.000 0.261 24 M C 1.569 177.871 176.300 0.003 0.000 1.067 24 M CA 3.761 59.063 55.300 0.003 0.000 1.116 24 M CB -0.325 32.276 32.600 0.003 0.000 1.348 24 M HN -0.026 8.266 8.290 0.002 0.000 0.407 25 E N -0.643 119.559 120.200 0.003 0.000 2.038 25 E HA -0.432 3.920 4.350 0.004 0.000 0.195 25 E C 2.380 178.982 176.600 0.004 0.000 1.000 25 E CA 3.617 60.019 56.400 0.003 0.000 0.803 25 E CB -0.719 28.982 29.700 0.003 0.000 0.750 25 E HN 0.256 8.617 8.360 0.003 0.000 0.448 26 N N -1.290 117.412 118.700 0.003 0.000 2.223 26 N HA -0.182 4.560 4.740 0.003 0.000 0.185 26 N C 2.673 178.185 175.510 0.003 0.000 1.016 26 N CA 2.350 55.402 53.050 0.003 0.000 0.863 26 N CB -0.485 38.003 38.487 0.002 0.000 0.983 26 N HN -0.060 8.322 8.380 0.003 0.000 0.429 27 L N 0.935 122.160 121.223 0.003 0.000 1.988 27 L HA -0.345 3.997 4.340 0.003 0.000 0.207 27 L C 1.325 178.199 176.870 0.006 0.000 1.071 27 L CA 3.674 58.516 54.840 0.004 0.000 0.744 27 L CB 0.086 42.147 42.059 0.004 0.000 0.893 27 L HN 0.042 8.161 8.230 0.003 0.112 0.433 28 S N -0.988 114.716 115.700 0.006 0.000 2.387 28 S HA -0.447 4.029 4.470 0.009 0.000 0.230 28 S C 2.531 177.137 174.600 0.009 0.000 1.035 28 S CA 3.549 61.754 58.200 0.008 0.000 1.014 28 S CB -0.567 62.637 63.200 0.007 0.000 0.836 28 S HN 0.460 8.666 8.310 0.005 0.107 0.466 29 R N 2.117 122.621 120.500 0.007 0.000 2.092 29 R HA -0.198 4.147 4.340 0.009 0.000 0.231 29 R C 2.153 178.459 176.300 0.009 0.000 1.119 29 R CA 2.041 58.145 56.100 0.008 0.000 0.970 29 R CB -0.490 29.814 30.300 0.006 0.000 0.864 29 R HN -0.415 7.754 8.270 0.006 0.104 0.440 30 R N -0.181 120.323 120.500 0.008 0.000 2.061 30 R HA -0.237 4.107 4.340 0.007 0.000 0.230 30 R C 2.693 178.999 176.300 0.011 0.000 1.140 30 R CA 3.239 59.343 56.100 0.007 0.000 0.940 30 R CB -0.522 29.781 30.300 0.004 0.000 0.839 30 R HN -0.324 7.852 8.270 0.006 0.097 0.429 31 L N -1.504 119.726 121.223 0.012 0.000 2.046 31 L HA -0.204 4.147 4.340 0.018 0.000 0.208 31 L C 2.319 179.205 176.870 0.025 0.000 1.077 31 L CA 2.583 57.434 54.840 0.018 0.000 0.747 31 L CB -0.897 41.173 42.059 0.018 0.000 0.896 31 L HN 0.221 8.457 8.230 0.010 0.000 0.432 32 K N -0.204 120.208 120.400 0.021 0.000 2.074 32 K HA -0.384 3.951 4.320 0.024 0.000 0.209 32 K C 2.361 178.977 176.600 0.026 0.000 1.048 32 K CA 3.497 59.797 56.287 0.022 0.000 0.926 32 K CB -0.216 32.294 32.500 0.016 0.000 0.713 32 K HN -0.280 7.877 8.250 0.016 0.102 0.444 33 V N -1.646 118.282 119.914 0.023 0.000 2.307 33 V HA -0.414 3.720 4.120 0.024 0.000 0.245 33 V C 2.071 178.187 176.094 0.037 0.000 1.045 33 V CA 3.619 65.934 62.300 0.025 0.000 1.024 33 V CB -0.552 31.281 31.823 0.018 0.000 0.651 33 V HN -0.403 7.700 8.190 0.019 0.098 0.449 34 T N 0.700 115.276 114.554 0.038 0.000 2.867 34 T HA -0.379 4.001 4.350 0.050 0.000 0.268 34 T C 2.295 177.055 174.700 0.101 0.000 1.057 34 T CA 4.536 66.668 62.100 0.053 0.000 1.136 34 T CB -0.533 68.353 68.868 0.028 0.000 0.874 34 T HN -0.366 7.821 8.240 0.029 0.070 0.466 35 G N 1.737 110.587 108.800 0.083 0.000 2.433 35 G HA2 -0.358 3.683 3.960 0.135 0.000 0.216 35 G HA3 -0.358 3.640 3.960 0.064 0.000 0.216 35 G C 0.354 175.302 174.900 0.080 0.000 1.186 35 G CA 1.762 46.918 45.100 0.093 0.000 0.779 35 G HN 0.342 8.450 8.290 0.058 0.217 0.543 36 D N 1.563 121.996 120.400 0.054 0.000 2.178 36 D HA -0.148 4.506 4.640 0.023 0.000 0.202 36 D C 2.343 178.675 176.300 0.053 0.000 0.974 36 D CA 2.744 56.766 54.000 0.038 0.000 0.841 36 D CB 0.023 40.839 40.800 0.026 0.000 0.953 36 D HN -0.573 7.826 8.370 0.048 0.000 0.478 37 L N -1.447 119.824 121.223 0.081 0.000 2.156 37 L HA -0.223 4.159 4.340 0.071 0.000 0.208 37 L C 1.589 178.566 176.870 0.179 0.000 1.095 37 L CA 2.458 57.357 54.840 0.099 0.000 0.770 37 L CB 0.452 42.561 42.059 0.084 0.000 0.914 37 L HN -0.551 7.622 8.230 0.079 0.104 0.439 38 F N -1.463 118.487 119.950 -0.000 0.000 2.653 38 F HA 0.116 4.643 4.527 -0.000 0.000 0.304 38 F C 0.459 176.259 175.800 -0.000 0.000 1.092 38 F CA -0.446 57.554 58.000 -0.000 0.000 1.279 38 F CB 0.381 39.381 39.000 -0.000 0.000 1.044 38 F HN -0.336 7.987 8.300 0.242 0.121 0.564 39 D N 0.826 121.192 120.400 -0.057 0.000 2.084 39 D HA -0.164 4.365 4.640 -0.184 0.000 0.199 39 D C 0.618 176.815 176.300 -0.172 0.000 0.981 39 D CA 1.948 55.869 54.000 -0.132 0.000 0.841 39 D CB 0.926 41.697 40.800 -0.048 0.000 0.997 39 D HN -0.529 7.672 8.370 0.036 0.190 0.454 40 I N -3.809 116.705 120.570 -0.094 0.000 9.073 40 I HA -0.418 3.725 4.170 -0.045 0.000 0.126 40 I C -0.003 176.068 176.117 -0.077 0.000 1.833 40 I CA 0.929 62.181 61.300 -0.080 0.000 2.086 40 I CB -0.285 37.651 38.000 -0.105 0.000 3.890 40 I HN -0.375 7.805 8.210 -0.051 0.000 0.184 41 M N 0.255 119.823 119.600 -0.053 0.000 2.393 41 M HA 0.133 4.582 4.480 -0.051 0.000 0.270 41 M C 0.938 177.213 176.300 -0.041 0.000 1.127 41 M CA 0.049 55.322 55.300 -0.045 0.000 1.104 41 M CB 0.434 33.016 32.600 -0.030 0.000 1.523 41 M HN 0.005 8.270 8.290 -0.042 0.000 0.546 42 S N 0.531 116.208 115.700 -0.038 0.000 2.569 42 S HA 0.357 4.812 4.470 -0.024 0.000 0.274 42 S C 0.566 175.144 174.600 -0.038 0.000 1.353 42 S CA 2.322 60.504 58.200 -0.031 0.000 1.023 42 S CB 0.535 63.721 63.200 -0.023 0.000 0.876 42 S HN 0.205 8.493 8.310 -0.037 0.000 0.540 43 G N 0.000 108.783 108.800 -0.028 0.000 5.446 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 43 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 43 G HN 0.000 8.277 8.290 -0.022 0.000 0.925