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 2v1s_1_J DATA FIRST_RESID 12 DATA SEQUENCE GPRLSRLLSY AG 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.899 174.900 -0.001 0.000 0.946 12 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 13 P HA 0.715 nan 4.420 nan 0.000 0.286 13 P C 0.386 177.686 177.300 -0.000 0.000 1.261 13 P CA -0.689 62.411 63.100 0.000 0.000 0.821 13 P CB 2.403 34.103 31.700 0.001 0.000 1.013 14 R N 0.000 120.502 120.500 0.003 0.000 2.561 14 R HA 0.286 4.626 4.340 -0.000 0.000 0.213 14 R C 1.957 178.263 176.300 0.011 0.000 0.885 14 R CA -0.080 56.023 56.100 0.004 0.000 1.002 14 R CB -0.248 30.054 30.300 0.003 0.000 1.432 14 R HN 0.262 nan 8.270 nan 0.000 0.651 15 L N 0.237 121.467 121.223 0.012 0.000 2.017 15 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 15 L C 2.368 179.251 176.870 0.021 0.000 1.073 15 L CA 1.544 56.394 54.840 0.017 0.000 0.745 15 L CB -0.399 41.668 42.059 0.013 0.000 0.894 15 L HN 0.224 nan 8.230 nan 0.000 0.432 16 S N -0.136 115.574 115.700 0.018 0.000 2.359 16 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 16 S C 2.124 176.743 174.600 0.031 0.000 1.035 16 S CA 1.394 59.606 58.200 0.021 0.000 1.018 16 S CB -0.079 63.130 63.200 0.015 0.000 0.876 16 S HN 0.308 nan 8.310 nan 0.000 0.448 17 R N 0.272 120.787 120.500 0.026 0.000 2.073 17 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 17 R C 2.482 178.820 176.300 0.063 0.000 1.134 17 R CA 1.616 57.734 56.100 0.030 0.000 0.952 17 R CB -0.629 29.672 30.300 0.003 0.000 0.850 17 R HN 0.429 nan 8.270 nan 0.000 0.433 18 L N 0.585 121.841 121.223 0.055 0.000 1.994 18 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 18 L C 1.822 178.751 176.870 0.098 0.000 1.071 18 L CA 1.349 56.239 54.840 0.083 0.000 0.745 18 L CB -0.148 41.943 42.059 0.054 0.000 0.892 18 L HN 0.123 nan 8.230 nan 0.000 0.431 19 L N -0.747 120.513 121.223 0.062 0.000 2.056 19 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 19 L C 2.636 179.536 176.870 0.051 0.000 1.078 19 L CA 1.592 56.460 54.840 0.046 0.000 0.749 19 L CB -1.143 40.933 42.059 0.029 0.000 0.901 19 L HN 0.160 nan 8.230 nan 0.000 0.433 20 S N -1.572 114.167 115.700 0.065 0.000 2.359 20 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 20 S C 1.980 176.643 174.600 0.105 0.000 1.035 20 S CA 1.391 59.633 58.200 0.070 0.000 1.018 20 S CB -0.533 62.709 63.200 0.070 0.000 0.876 20 S HN 0.435 nan 8.310 nan 0.000 0.448 21 Y N 2.243 122.543 120.300 -0.000 0.000 2.220 21 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 21 Y C 2.409 178.309 175.900 -0.000 0.000 1.129 21 Y CA 0.580 58.680 58.100 -0.000 0.000 1.161 21 Y CB -0.906 37.554 38.460 -0.000 0.000 0.997 21 Y HN 0.198 nan 8.280 nan 0.000 0.522 22 A N 0.326 123.138 122.820 -0.014 0.000 1.883 22 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 22 A C 1.884 179.395 177.584 -0.121 0.000 1.186 22 A CA 1.455 53.438 52.037 -0.089 0.000 0.624 22 A CB -1.557 17.438 19.000 -0.008 0.000 0.822 22 A HN 0.482 nan 8.150 nan 0.000 0.444 23 G N 0.000 108.757 108.800 -0.072 0.000 5.446 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925