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 2k3w_1_B DATA FIRST_RESID 168 DATA SEQUENCE IELPEVPSEP LP 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 168 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 168 I C 0.000 176.117 176.117 -0.000 0.000 1.063 168 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 168 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 169 E N 6.803 127.003 120.200 -0.000 0.000 2.235 169 E HA 0.499 4.849 4.350 -0.000 0.000 0.252 169 E C -1.498 175.102 176.600 -0.000 0.000 0.886 169 E CA -0.166 56.234 56.400 -0.000 0.000 0.767 169 E CB 0.962 30.662 29.700 -0.000 0.000 1.205 169 E HN 0.292 8.652 8.360 -0.000 0.000 0.421 170 L N 3.920 125.143 121.223 -0.000 0.000 2.358 170 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 170 L C -1.261 175.609 176.870 -0.000 0.000 1.032 170 L CA -1.896 52.944 54.840 -0.000 0.000 0.805 170 L CB 0.310 42.369 42.059 -0.000 0.000 1.253 170 L HN 0.259 8.489 8.230 -0.000 0.000 0.452 171 P HA 0.259 4.679 4.420 -0.000 0.000 0.280 171 P C -1.888 175.412 177.300 -0.000 0.000 1.272 171 P CA -0.773 62.328 63.100 -0.000 0.000 0.819 171 P CB 0.958 32.658 31.700 -0.000 0.000 1.122 172 E N 0.938 121.138 120.200 -0.000 0.000 2.176 172 E HA 0.176 4.526 4.350 -0.000 0.000 0.267 172 E C -0.196 176.404 176.600 -0.000 0.000 0.893 172 E CA -0.697 55.703 56.400 -0.000 0.000 0.761 172 E CB 1.288 30.988 29.700 -0.000 0.000 1.133 172 E HN 0.066 8.426 8.360 -0.000 0.000 0.409 173 V N 3.378 123.292 119.914 -0.000 0.000 2.814 173 V HA -0.069 4.051 4.120 -0.000 0.000 0.307 173 V C -1.125 174.969 176.094 -0.000 0.000 1.089 173 V CA -2.603 59.697 62.300 -0.000 0.000 1.212 173 V CB -0.585 31.238 31.823 -0.000 0.000 0.912 173 V HN 0.151 8.341 8.190 -0.000 0.000 0.497 174 P HA 0.088 4.508 4.420 -0.000 0.000 0.282 174 P C -0.659 176.641 177.300 -0.000 0.000 1.274 174 P CA -0.211 62.889 63.100 -0.000 0.000 0.770 174 P CB 0.541 32.241 31.700 -0.000 0.000 0.867 175 S N 4.609 120.309 115.700 -0.000 0.000 3.530 175 S HA -0.015 4.455 4.470 -0.000 0.000 0.279 175 S C -0.399 174.201 174.600 -0.000 0.000 1.280 175 S CA -0.345 57.855 58.200 -0.000 0.000 0.946 175 S CB -0.164 63.036 63.200 -0.000 0.000 1.501 175 S HN 0.245 8.555 8.310 -0.000 0.000 0.498 176 E N 6.377 126.577 120.200 -0.000 0.000 2.312 176 E HA 0.230 4.580 4.350 -0.000 0.000 0.259 176 E C -1.377 175.223 176.600 -0.000 0.000 1.122 176 E CA -2.901 53.499 56.400 -0.000 0.000 0.922 176 E CB 0.396 30.096 29.700 -0.000 0.000 1.109 176 E HN -0.424 7.911 8.360 -0.000 0.025 0.442 177 P HA 0.161 4.581 4.420 -0.000 0.000 0.218 177 P C -1.712 175.588 177.300 -0.000 0.000 1.826 177 P CA -0.484 62.616 63.100 -0.000 0.000 0.946 177 P CB -1.328 30.372 31.700 -0.000 0.000 1.728 178 L N -0.445 120.778 121.223 -0.000 0.000 2.421 178 L HA 0.384 4.724 4.340 -0.000 0.000 0.263 178 L C -0.855 176.015 176.870 -0.000 0.000 1.122 178 L CA -2.343 52.497 54.840 -0.000 0.000 0.804 178 L CB -2.109 39.950 42.059 -0.000 0.000 1.150 178 L HN -0.701 7.443 8.230 -0.000 0.086 0.457 179 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 179 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 179 P CB 0.000 31.700 31.700 -0.000 0.000 0.726