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 2a4j_1_B DATA FIRST_RESID 1 DATA SEQUENCE NWKLLAKGLL IRERLKR 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 N HA 0.000 4.783 4.740 0.072 0.000 0.220 1 N C 0.000 175.556 175.510 0.077 0.000 1.280 1 N CA 0.000 53.076 53.050 0.043 0.000 0.885 1 N CB 0.000 38.520 38.487 0.056 0.000 1.341 2 W N 3.097 124.397 121.300 -0.000 0.000 2.392 2 W HA -0.178 4.482 4.660 -0.000 0.000 0.279 2 W C 1.150 177.669 176.519 -0.000 0.000 1.225 2 W CA 2.251 59.596 57.345 -0.000 0.000 1.233 2 W CB 0.345 29.805 29.460 -0.000 0.000 1.122 2 W HN 0.578 8.961 8.180 0.339 0.000 0.561 3 K N -0.837 119.694 120.400 0.219 0.000 2.025 3 K HA -0.264 4.126 4.320 0.117 0.000 0.207 3 K C 1.604 178.259 176.600 0.092 0.000 1.049 3 K CA 2.852 59.214 56.287 0.125 0.000 0.933 3 K CB -0.648 31.901 32.500 0.083 0.000 0.714 3 K HN -0.135 8.206 8.250 0.210 0.035 0.438 4 L N -1.180 120.086 121.223 0.072 0.000 2.042 4 L HA -0.313 4.049 4.340 0.036 0.000 0.210 4 L C 2.175 179.067 176.870 0.037 0.000 1.076 4 L CA 2.742 57.607 54.840 0.042 0.000 0.749 4 L CB -0.506 41.566 42.059 0.022 0.000 0.893 4 L HN -0.282 7.996 8.230 0.080 0.000 0.432 5 L N -2.649 118.598 121.223 0.040 0.000 2.291 5 L HA -0.284 4.057 4.340 0.003 0.000 0.214 5 L C 1.625 178.549 176.870 0.090 0.000 1.120 5 L CA 1.997 56.853 54.840 0.027 0.000 0.799 5 L CB -0.269 41.753 42.059 -0.062 0.000 0.925 5 L HN -0.148 8.116 8.230 0.057 0.000 0.446 6 A N -0.506 122.398 122.820 0.139 0.000 1.929 6 A HA -0.286 4.123 4.320 0.147 0.000 0.216 6 A C 1.899 179.527 177.584 0.074 0.000 1.176 6 A CA 2.912 55.026 52.037 0.128 0.000 0.628 6 A CB -0.829 18.250 19.000 0.131 0.000 0.816 6 A HN -0.237 7.850 8.150 0.145 0.151 0.444 7 K N -0.768 119.665 120.400 0.056 0.000 2.001 7 K HA -0.228 4.112 4.320 0.034 0.000 0.208 7 K C 2.446 179.064 176.600 0.030 0.000 1.048 7 K CA 2.044 58.353 56.287 0.037 0.000 0.932 7 K CB -0.335 32.183 32.500 0.030 0.000 0.715 7 K HN -0.455 7.832 8.250 0.062 0.000 0.437 8 G N -1.409 107.407 108.800 0.027 0.000 2.505 8 G HA2 -0.266 3.701 3.960 0.012 0.000 0.220 8 G HA3 -0.266 3.701 3.960 0.011 0.000 0.220 8 G C 1.106 176.018 174.900 0.020 0.000 1.145 8 G CA 2.050 47.161 45.100 0.017 0.000 0.761 8 G HN -0.479 7.830 8.290 0.032 0.000 0.571 9 L N -0.484 120.759 121.223 0.035 0.000 2.585 9 L HA 0.103 4.459 4.340 0.027 0.000 0.226 9 L C 1.089 177.982 176.870 0.038 0.000 1.113 9 L CA -0.101 54.762 54.840 0.038 0.000 0.876 9 L CB 0.234 42.324 42.059 0.051 0.000 1.072 9 L HN -0.478 7.751 8.230 0.046 0.029 0.468 10 L N 1.153 122.398 121.223 0.037 0.000 2.353 10 L HA -0.294 4.064 4.340 0.029 0.000 0.220 10 L C 1.777 178.660 176.870 0.021 0.000 1.133 10 L CA 2.233 57.090 54.840 0.029 0.000 0.798 10 L CB -0.222 41.853 42.059 0.028 0.000 0.922 10 L HN -0.513 7.621 8.230 0.040 0.120 0.445 11 I N -1.545 119.036 120.570 0.019 0.000 2.677 11 I HA -0.455 3.722 4.170 0.012 0.000 0.268 11 I C -0.283 175.841 176.117 0.013 0.000 1.183 11 I CA 1.611 62.920 61.300 0.014 0.000 1.444 11 I CB -0.226 37.781 38.000 0.013 0.000 1.125 11 I HN -0.547 7.638 8.210 0.021 0.038 0.465 12 R N -2.208 118.301 120.500 0.015 0.000 2.196 12 R HA -0.397 3.952 4.340 0.014 0.000 0.259 12 R C 1.422 177.728 176.300 0.010 0.000 1.154 12 R CA 2.281 58.389 56.100 0.014 0.000 0.976 12 R CB -1.467 28.842 30.300 0.015 0.000 0.888 12 R HN -0.127 7.984 8.270 0.018 0.170 0.453 13 E N -1.229 118.976 120.200 0.009 0.000 2.033 13 E HA -0.128 4.226 4.350 0.007 0.000 0.194 13 E C 0.170 176.774 176.600 0.007 0.000 0.960 13 E CA 0.696 57.100 56.400 0.007 0.000 0.842 13 E CB 0.573 30.277 29.700 0.007 0.000 0.816 13 E HN 0.158 8.476 8.360 0.010 0.048 0.468 14 R N -3.688 116.816 120.500 0.006 0.000 3.589 14 R HA 0.138 4.481 4.340 0.005 0.000 0.210 14 R C -1.082 175.221 176.300 0.006 0.000 1.086 14 R CA -0.533 55.571 56.100 0.006 0.000 0.806 14 R CB 1.168 31.470 30.300 0.004 0.000 1.400 14 R HN -0.286 7.989 8.270 0.007 0.000 0.412 15 L N -1.525 119.701 121.223 0.005 0.000 3.147 15 L HA 0.188 4.532 4.340 0.006 0.000 0.166 15 L C 0.420 177.292 176.870 0.004 0.000 1.146 15 L CA 1.207 56.050 54.840 0.005 0.000 0.858 15 L CB 0.938 42.999 42.059 0.004 0.000 1.500 15 L HN -0.094 8.139 8.230 0.004 0.000 0.547 16 K N -0.931 119.471 120.400 0.003 0.000 8.054 16 K HA -0.001 4.321 4.320 0.003 0.000 0.203 16 K C -0.569 176.032 176.600 0.002 0.000 1.597 16 K CA -0.201 56.088 56.287 0.003 0.000 0.930 16 K CB -1.115 31.387 32.500 0.003 0.000 0.414 16 K HN -0.023 8.229 8.250 0.003 0.000 0.429 17 R N 0.000 120.501 120.500 0.002 0.000 0.000 17 R HA 0.000 4.341 4.340 0.002 0.000 0.000 17 R CA 0.000 56.101 56.100 0.002 0.000 0.000 17 R CB 0.000 30.301 30.300 0.002 0.000 0.000 17 R HN 0.000 8.272 8.270 0.003 0.000 0.000