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 2w2u_1_D DATA FIRST_RESID 183 DATA SEQUENCE RELLPELPHP P 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 183 R HA 0.000 nan 4.340 nan 0.000 0.208 183 R C 0.000 176.300 176.300 -0.000 0.000 0.893 183 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 183 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 184 E N 3.060 123.260 120.200 -0.001 0.000 2.221 184 E HA 0.328 4.678 4.350 0.000 0.000 0.268 184 E C -0.852 175.745 176.600 -0.004 0.000 0.933 184 E CA -0.934 55.465 56.400 -0.001 0.000 0.809 184 E CB 2.368 32.068 29.700 0.000 0.000 1.190 184 E HN 0.320 nan 8.360 nan 0.000 0.406 185 L N 4.131 125.350 121.223 -0.007 0.000 2.282 185 L HA 0.371 4.711 4.340 0.000 0.000 0.287 185 L C -1.406 175.456 176.870 -0.013 0.000 1.075 185 L CA -0.149 54.684 54.840 -0.012 0.000 0.839 185 L CB 0.026 42.075 42.059 -0.017 0.000 1.219 185 L HN 0.350 nan 8.230 nan 0.000 0.434 186 L N 5.834 127.050 121.223 -0.011 0.000 2.431 186 L HA 0.553 4.894 4.340 0.000 0.000 0.266 186 L C -1.816 175.048 176.870 -0.010 0.000 0.978 186 L CA -1.764 53.070 54.840 -0.010 0.000 0.822 186 L CB 2.044 44.099 42.059 -0.006 0.000 1.310 186 L HN 0.534 nan 8.230 nan 0.000 0.409 187 P HA 0.059 nan 4.420 nan 0.000 0.267 187 P C -0.669 176.618 177.300 -0.022 0.000 1.200 187 P CA -0.345 62.746 63.100 -0.013 0.000 0.772 187 P CB 0.597 32.290 31.700 -0.012 0.000 0.855 188 E N 2.097 122.281 120.200 -0.026 0.000 2.390 188 E HA 0.156 4.506 4.350 0.000 0.000 0.261 188 E C -0.558 175.999 176.600 -0.072 0.000 1.076 188 E CA -0.686 55.686 56.400 -0.046 0.000 0.905 188 E CB 0.340 30.015 29.700 -0.041 0.000 0.984 188 E HN 0.328 nan 8.360 nan 0.000 0.427 189 L N 3.638 124.800 121.223 -0.103 0.000 2.453 189 L HA 0.225 4.565 4.340 0.000 0.000 0.272 189 L C -1.624 175.125 176.870 -0.203 0.000 1.182 189 L CA -1.842 52.923 54.840 -0.125 0.000 0.858 189 L CB -0.031 41.956 42.059 -0.119 0.000 1.120 189 L HN 0.605 nan 8.230 nan 0.000 0.474 190 P HA 0.073 nan 4.420 nan 0.000 0.271 190 P C -0.832 176.366 177.300 -0.171 0.000 1.216 190 P CA -0.165 62.859 63.100 -0.126 0.000 0.776 190 P CB 0.478 32.152 31.700 -0.043 0.000 0.881 191 H N 2.889 121.959 119.070 -0.000 0.000 2.652 191 H HA 0.197 4.753 4.556 -0.000 0.000 0.349 191 H C -1.385 173.943 175.328 -0.000 0.000 1.099 191 H CA -0.949 55.099 56.048 -0.000 0.000 1.417 191 H CB -0.091 29.671 29.762 -0.000 0.000 1.457 191 H HN 0.426 nan 8.280 nan 0.000 0.568 192 P HA 0.116 nan 4.420 nan 0.000 0.270 192 P C -2.046 175.291 177.300 0.062 0.000 1.223 192 P CA -0.926 62.214 63.100 0.066 0.000 0.785 192 P CB -0.349 31.380 31.700 0.049 0.000 0.923 193 P HA 0.000 nan 4.420 nan 0.000 0.000 193 P CA 0.000 63.116 63.100 0.026 0.000 0.000 193 P CB 0.000 31.711 31.700 0.018 0.000 0.000