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 3dab_1_B DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL PE 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.636 176.600 0.060 0.000 1.382 17 E CA 0.000 56.425 56.400 0.041 0.000 0.976 17 E CB 0.000 29.716 29.700 0.027 0.000 0.812 18 T N 1.743 116.333 114.554 0.060 0.000 2.795 18 T HA 0.306 4.653 4.350 -0.005 0.000 0.282 18 T C 0.608 175.378 174.700 0.115 0.000 0.980 18 T CA -0.377 61.776 62.100 0.088 0.000 1.012 18 T CB 0.346 69.254 68.868 0.066 0.000 0.936 18 T HN 0.433 nan 8.240 nan 0.000 0.457 19 F N 3.697 123.674 119.950 0.046 0.000 2.063 19 F HA -0.252 4.273 4.527 -0.002 0.000 0.298 19 F C 2.564 178.432 175.800 0.114 0.000 1.109 19 F CA 2.489 60.530 58.000 0.069 0.000 1.212 19 F CB -0.564 38.450 39.000 0.023 0.000 0.973 19 F HN 0.638 nan 8.300 nan 0.000 0.480 20 S N -0.430 115.297 115.700 0.045 0.000 2.382 20 S HA -0.227 4.240 4.470 -0.005 0.000 0.228 20 S C 1.824 176.401 174.600 -0.038 0.000 1.027 20 S CA 1.404 59.591 58.200 -0.020 0.000 0.991 20 S CB -0.898 62.361 63.200 0.099 0.000 0.823 20 S HN 0.512 nan 8.310 nan 0.000 0.469 21 D N 1.775 122.167 120.400 -0.015 0.000 2.117 21 D HA 0.005 4.643 4.640 -0.005 0.000 0.197 21 D C 2.023 178.294 176.300 -0.048 0.000 0.987 21 D CA 1.042 55.033 54.000 -0.016 0.000 0.829 21 D CB -0.291 40.511 40.800 0.003 0.000 0.961 21 D HN 0.388 nan 8.370 nan 0.000 0.460 22 L N -0.108 121.068 121.223 -0.078 0.000 2.056 22 L HA -0.113 4.224 4.340 -0.005 0.000 0.207 22 L C 2.596 179.381 176.870 -0.140 0.000 1.078 22 L CA 0.800 55.584 54.840 -0.094 0.000 0.749 22 L CB -0.283 41.736 42.059 -0.066 0.000 0.901 22 L HN 0.235 nan 8.230 nan 0.000 0.433 23 W N 1.688 122.718 121.300 -0.450 0.000 2.358 23 W HA -0.217 4.442 4.660 -0.003 0.000 0.303 23 W C 2.236 178.625 176.519 -0.217 0.000 1.208 23 W CA 1.501 58.588 57.345 -0.429 0.000 1.274 23 W CB -0.004 29.029 29.460 -0.712 0.000 1.138 23 W HN 0.122 nan 8.180 nan 0.000 0.515 24 K N 0.291 120.675 120.400 -0.026 0.000 2.209 24 K HA -0.167 4.150 4.320 -0.005 0.000 0.204 24 K C 1.889 178.421 176.600 -0.114 0.000 1.048 24 K CA 1.261 57.523 56.287 -0.041 0.000 0.940 24 K CB -0.475 32.028 32.500 0.006 0.000 0.729 24 K HN 0.237 nan 8.250 nan 0.000 0.451 25 L N 1.017 122.157 121.223 -0.137 0.000 2.376 25 L HA -0.016 4.321 4.340 -0.005 0.000 0.219 25 L C 0.639 177.400 176.870 -0.182 0.000 1.133 25 L CA 0.057 54.819 54.840 -0.131 0.000 0.816 25 L CB -0.284 41.712 42.059 -0.105 0.000 0.933 25 L HN 0.115 nan 8.230 nan 0.000 0.449 26 L N 2.376 123.420 121.223 -0.298 0.000 2.513 26 L HA 0.104 4.441 4.340 -0.005 0.000 0.272 26 L C -1.429 175.294 176.870 -0.246 0.000 1.187 26 L CA -1.349 53.284 54.840 -0.345 0.000 0.895 26 L CB -0.173 41.509 42.059 -0.628 0.000 1.147 26 L HN 0.005 nan 8.230 nan 0.000 0.483 27 P HA 0.191 nan 4.420 nan 0.000 0.274 27 P C -0.465 176.761 177.300 -0.124 0.000 1.256 27 P CA -0.547 62.477 63.100 -0.127 0.000 0.795 27 P CB 0.934 32.577 31.700 -0.096 0.000 1.038 28 E N 0.000 120.150 120.200 -0.084 0.000 2.725 28 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 28 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 28 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 28 E HN 0.000 nan 8.360 nan 0.000 0.440