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 3bei_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.182 109.991 108.800 0.014 0.000 2.168 2 G HA2 -0.200 3.771 3.960 0.018 0.000 0.263 2 G HA3 -0.200 3.771 3.960 0.018 0.000 0.263 2 G C -0.324 174.590 174.900 0.023 0.000 0.977 2 G CA 0.706 45.815 45.100 0.015 0.000 0.659 2 G HN 1.374 nan 8.290 nan 0.000 0.533 3 L N 0.872 122.112 121.223 0.029 0.000 2.295 3 L HA 0.471 4.822 4.340 0.018 0.000 0.281 3 L C 0.801 177.705 176.870 0.057 0.000 1.018 3 L CA -0.899 53.965 54.840 0.041 0.000 0.841 3 L CB 1.217 43.294 42.059 0.031 0.000 1.218 3 L HN 0.085 nan 8.230 nan 0.000 0.424 4 R N 3.883 124.437 120.500 0.090 0.000 2.347 4 R HA 0.152 4.503 4.340 0.018 0.000 0.304 4 R C -1.596 174.769 176.300 0.109 0.000 1.072 4 R CA -1.561 54.616 56.100 0.129 0.000 0.980 4 R CB 0.687 31.127 30.300 0.234 0.000 0.986 4 R HN 0.303 nan 8.270 nan 0.000 0.448 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.566 177.848 177.300 -0.030 0.000 1.150 5 P CA 1.382 64.494 63.100 0.019 0.000 0.843 5 P CB 0.231 31.938 31.700 0.012 0.000 0.787 6 L N -4.219 116.970 121.223 -0.057 0.000 2.592 6 L HA 0.153 4.504 4.340 0.018 0.000 0.227 6 L C 1.092 177.553 176.870 -0.682 0.000 1.127 6 L CA 0.300 54.948 54.840 -0.320 0.000 0.884 6 L CB -0.172 41.659 42.059 -0.381 0.000 1.065 6 L HN -0.025 nan 8.230 nan 0.000 0.457 7 F N -0.724 119.226 119.950 -0.000 0.000 1.939 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.225 7 F C 2.106 177.906 175.800 -0.000 0.000 1.213 7 F CA -0.264 57.736 58.000 -0.000 0.000 1.303 7 F CB -0.170 38.830 39.000 -0.000 0.000 1.808 7 F HN -0.287 nan 8.300 nan 0.000 0.329 8 E N 1.044 121.372 120.200 0.214 0.000 2.097 8 E HA -0.165 4.196 4.350 0.018 0.000 0.196 8 E C 1.733 178.368 176.600 0.058 0.000 1.000 8 E CA 1.335 57.800 56.400 0.108 0.000 0.804 8 E CB -0.184 29.566 29.700 0.084 0.000 0.740 8 E HN 0.083 nan 8.360 nan 0.000 0.454 9 K N 0.352 120.779 120.400 0.044 0.000 2.362 9 K HA -0.033 4.297 4.320 0.018 0.000 0.200 9 K C 0.974 177.572 176.600 -0.004 0.000 1.046 9 K CA 0.796 57.092 56.287 0.015 0.000 0.952 9 K CB 0.142 32.648 32.500 0.009 0.000 0.753 9 K HN 0.109 nan 8.250 nan 0.000 0.466 10 K N 0.094 120.483 120.400 -0.017 0.000 2.414 10 K HA 0.133 4.463 4.320 0.018 0.000 0.204 10 K C -0.270 176.319 176.600 -0.019 0.000 1.026 10 K CA -0.041 56.224 56.287 -0.037 0.000 1.108 10 K CB 0.659 33.105 32.500 -0.089 0.000 0.855 10 K HN -0.141 nan 8.250 nan 0.000 0.517 11 S N 1.093 116.799 115.700 0.009 0.000 3.581 11 S HA -0.159 4.322 4.470 0.018 0.000 0.354 11 S C -0.197 174.422 174.600 0.033 0.000 1.059 11 S CA 0.568 58.782 58.200 0.024 0.000 1.060 11 S CB -1.344 61.863 63.200 0.013 0.000 0.908 11 S HN 0.328 nan 8.310 nan 0.000 0.475 12 L N 0.702 121.956 121.223 0.051 0.000 2.334 12 L HA 0.630 4.980 4.340 0.018 0.000 0.276 12 L C 0.518 177.534 176.870 0.244 0.000 1.014 12 L CA -0.604 54.286 54.840 0.084 0.000 0.815 12 L CB 1.585 43.620 42.059 -0.040 0.000 1.268 12 L HN 0.435 nan 8.230 nan 0.000 0.428 13 E N 2.667 123.005 120.200 0.229 0.000 2.518 13 E HA 0.549 4.909 4.350 0.018 0.000 0.248 13 E C -1.008 175.732 176.600 0.234 0.000 1.028 13 E CA -0.698 55.826 56.400 0.207 0.000 0.922 13 E CB 1.686 31.439 29.700 0.090 0.000 1.299 13 E HN 0.264 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.181 4.170 0.018 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494