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 1p0o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVFKRLEK LFSKIWNWK 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 A HA 0.000 4.325 4.320 0.008 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 K N 0.024 120.436 120.400 0.020 0.000 3.141 2 K HA 0.088 4.429 4.320 0.035 0.000 0.248 2 K C -0.444 176.187 176.600 0.051 0.000 1.282 2 K CA -0.147 56.160 56.287 0.033 0.000 1.251 2 K CB -1.528 30.989 32.500 0.029 0.000 1.533 2 K HN 0.243 8.501 8.250 0.012 0.000 0.409 3 K N 0.888 121.321 120.400 0.055 0.000 2.827 3 K HA 0.167 4.550 4.320 0.104 0.000 0.222 3 K C 0.162 176.835 176.600 0.120 0.000 1.114 3 K CA 0.378 56.717 56.287 0.087 0.000 1.206 3 K CB -0.195 32.340 32.500 0.058 0.000 1.035 3 K HN -0.401 7.799 8.250 0.042 0.075 0.464 4 V N 1.441 121.421 119.914 0.111 0.000 2.867 4 V HA -0.348 3.810 4.120 0.064 0.000 0.260 4 V C 1.003 177.165 176.094 0.114 0.000 1.099 4 V CA 2.285 64.638 62.300 0.089 0.000 1.122 4 V CB -0.844 31.018 31.823 0.064 0.000 0.708 4 V HN -0.096 8.055 8.190 0.100 0.100 0.490 5 F N 0.608 120.566 119.950 0.012 0.000 2.214 5 F HA -0.528 4.014 4.527 0.025 0.000 0.302 5 F C 0.917 176.725 175.800 0.013 0.000 1.063 5 F CA 3.235 61.245 58.000 0.016 0.000 1.319 5 F CB -0.031 38.975 39.000 0.010 0.000 1.046 5 F HN -0.276 8.136 8.300 0.298 0.067 0.505 6 K N -1.218 119.257 120.400 0.126 0.000 2.057 6 K HA -0.291 4.243 4.320 0.044 -0.187 0.206 6 K C 2.527 179.103 176.600 -0.040 0.000 1.050 6 K CA 3.045 59.357 56.287 0.041 0.000 0.935 6 K CB -0.066 32.471 32.500 0.062 0.000 0.715 6 K HN -0.507 7.805 8.250 0.182 0.048 0.439 7 R N -1.047 119.439 120.500 -0.024 0.000 2.120 7 R HA -0.280 4.045 4.340 -0.026 0.000 0.234 7 R C 2.537 178.799 176.300 -0.064 0.000 1.123 7 R CA 2.848 58.929 56.100 -0.032 0.000 0.975 7 R CB -0.485 29.809 30.300 -0.011 0.000 0.866 7 R HN -0.060 8.116 8.270 0.008 0.099 0.446 8 L N -1.558 119.592 121.223 -0.122 0.000 2.131 8 L HA -0.283 4.007 4.340 -0.084 0.000 0.210 8 L C 1.523 178.315 176.870 -0.130 0.000 1.092 8 L CA 3.178 57.925 54.840 -0.155 0.000 0.759 8 L CB -0.177 41.706 42.059 -0.293 0.000 0.903 8 L HN -0.380 7.651 8.230 -0.131 0.120 0.435 9 E N -1.760 118.323 120.200 -0.195 0.000 2.150 9 E HA -0.374 3.896 4.350 -0.133 0.000 0.193 9 E C 2.202 178.770 176.600 -0.054 0.000 0.985 9 E CA 3.199 59.513 56.400 -0.143 0.000 0.814 9 E CB -0.396 29.202 29.700 -0.170 0.000 0.752 9 E HN -0.562 7.523 8.360 -0.237 0.133 0.466 10 K N -0.149 120.221 120.400 -0.050 0.000 2.057 10 K HA -0.227 4.066 4.320 -0.045 0.000 0.206 10 K C 2.284 178.885 176.600 0.001 0.000 1.050 10 K CA 2.741 59.010 56.287 -0.031 0.000 0.935 10 K CB -0.313 32.170 32.500 -0.028 0.000 0.715 10 K HN -0.793 7.300 8.250 -0.063 0.119 0.439 11 L N -1.394 119.833 121.223 0.007 0.000 2.131 11 L HA -0.356 3.991 4.340 0.012 0.000 0.210 11 L C 2.067 178.961 176.870 0.040 0.000 1.092 11 L CA 2.583 57.431 54.840 0.013 0.000 0.759 11 L CB -0.058 41.995 42.059 -0.010 0.000 0.903 11 L HN -0.569 7.654 8.230 -0.011 0.000 0.435 12 F N -1.078 118.830 119.950 -0.071 0.000 2.234 12 F HA -0.364 4.169 4.527 0.011 0.000 0.299 12 F C 1.487 177.252 175.800 -0.059 0.000 1.087 12 F CA 3.133 61.101 58.000 -0.052 0.000 1.340 12 F CB -0.146 38.786 39.000 -0.113 0.000 1.031 12 F HN -0.268 7.997 8.300 0.154 0.128 0.500 13 S N -1.180 114.588 115.700 0.114 0.000 2.382 13 S HA -0.339 4.043 4.470 -0.146 0.000 0.228 13 S C 2.005 176.675 174.600 0.117 0.000 1.027 13 S CA 3.266 61.467 58.200 0.001 0.000 0.991 13 S CB -0.298 62.861 63.200 -0.067 0.000 0.823 13 S HN -0.569 7.659 8.310 0.080 0.130 0.469 14 K N 0.922 121.377 120.400 0.093 0.000 2.147 14 K HA -0.243 4.120 4.320 0.072 0.000 0.205 14 K C 2.418 179.117 176.600 0.165 0.000 1.049 14 K CA 2.930 59.273 56.287 0.094 0.000 0.936 14 K CB -0.161 32.376 32.500 0.060 0.000 0.722 14 K HN -0.855 7.329 8.250 0.067 0.106 0.446 15 I N -1.862 118.812 120.570 0.173 0.000 2.394 15 I HA -0.393 3.904 4.170 0.211 0.000 0.251 15 I C 1.686 178.007 176.117 0.340 0.000 1.136 15 I CA 3.379 64.795 61.300 0.194 0.000 1.425 15 I CB -0.463 37.521 38.000 -0.027 0.000 1.079 15 I HN -0.721 7.438 8.210 0.125 0.126 0.425 16 W N -0.994 120.373 121.300 0.112 0.000 2.402 16 W HA -0.240 4.496 4.660 0.127 0.000 0.286 16 W C 1.511 178.082 176.519 0.087 0.000 1.221 16 W CA 3.427 60.842 57.345 0.117 0.000 1.257 16 W CB -0.732 28.802 29.460 0.122 0.000 1.120 16 W HN -0.583 7.789 8.180 0.544 0.134 0.551 17 N N -1.938 116.923 118.700 0.269 0.000 2.270 17 N HA -0.180 4.618 4.740 0.096 0.000 0.181 17 N C 0.460 176.007 175.510 0.061 0.000 1.016 17 N CA 2.253 55.361 53.050 0.096 0.000 0.870 17 N CB -0.040 38.440 38.487 -0.013 0.000 0.979 17 N HN -0.663 7.755 8.380 0.280 0.130 0.431 18 W N -1.514 119.818 121.300 0.053 0.000 2.640 18 W HA -0.106 4.561 4.660 0.012 0.000 0.268 18 W C 0.707 177.222 176.519 -0.005 0.000 1.263 18 W CA 0.074 57.428 57.345 0.016 0.000 1.344 18 W CB 0.869 30.333 29.460 0.006 0.000 1.093 18 W HN -0.661 7.586 8.180 0.312 0.120 0.603 19 K N 0.000 120.559 120.400 0.266 0.000 2.780 19 K HA 0.000 4.370 4.320 0.083 0.000 0.191 19 K CA 0.000 56.345 56.287 0.097 0.000 0.838 19 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 19 K HN 0.000 8.320 8.250 0.262 0.087 0.543