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 2z5s_1_P DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.630 176.600 0.049 0.000 1.382 17 E CA 0.000 56.418 56.400 0.030 0.000 0.976 17 E CB 0.000 29.712 29.700 0.020 0.000 0.812 18 T N -0.904 113.682 114.554 0.052 0.000 2.918 18 T HA 0.514 4.865 4.350 0.001 0.000 0.283 18 T C 1.019 175.786 174.700 0.111 0.000 1.001 18 T CA -0.415 61.738 62.100 0.089 0.000 1.041 18 T CB 0.704 69.620 68.868 0.080 0.000 1.028 18 T HN 0.573 nan 8.240 nan 0.000 0.511 19 F N 2.178 122.157 119.950 0.047 0.000 2.120 19 F HA -0.144 4.383 4.527 0.001 0.000 0.300 19 F C 2.481 178.351 175.800 0.116 0.000 1.095 19 F CA 2.258 60.302 58.000 0.073 0.000 1.249 19 F CB -0.633 38.388 39.000 0.035 0.000 0.995 19 F HN 0.700 nan 8.300 nan 0.000 0.480 20 S N -0.763 114.939 115.700 0.004 0.000 2.428 20 S HA -0.148 4.323 4.470 0.001 0.000 0.230 20 S C 1.680 176.244 174.600 -0.061 0.000 1.014 20 S CA 1.024 59.184 58.200 -0.067 0.000 0.957 20 S CB -0.623 62.635 63.200 0.097 0.000 0.784 20 S HN 0.439 nan 8.310 nan 0.000 0.499 21 D N 2.286 122.664 120.400 -0.037 0.000 2.084 21 D HA 0.015 4.655 4.640 0.001 0.000 0.196 21 D C 2.018 178.279 176.300 -0.065 0.000 0.985 21 D CA 1.118 55.100 54.000 -0.030 0.000 0.826 21 D CB -0.485 40.310 40.800 -0.008 0.000 0.978 21 D HN 0.369 nan 8.370 nan 0.000 0.456 22 L N 0.017 121.185 121.223 -0.091 0.000 2.042 22 L HA -0.164 4.177 4.340 0.001 0.000 0.210 22 L C 2.623 179.393 176.870 -0.165 0.000 1.076 22 L CA 1.105 55.878 54.840 -0.111 0.000 0.749 22 L CB -0.431 41.583 42.059 -0.075 0.000 0.893 22 L HN 0.239 nan 8.230 nan 0.000 0.432 23 W N 2.594 123.591 121.300 -0.505 0.000 2.333 23 W HA -0.261 4.399 4.660 0.000 0.000 0.316 23 W C 2.411 178.796 176.519 -0.224 0.000 1.215 23 W CA 2.243 59.310 57.345 -0.462 0.000 1.278 23 W CB -0.073 28.958 29.460 -0.715 0.000 1.154 23 W HN 0.277 nan 8.180 nan 0.000 0.486 24 K N 0.327 120.697 120.400 -0.051 0.000 2.515 24 K HA -0.138 4.182 4.320 0.001 0.000 0.196 24 K C 1.061 177.581 176.600 -0.135 0.000 1.038 24 K CA 0.753 56.998 56.287 -0.070 0.000 0.967 24 K CB -0.583 31.925 32.500 0.013 0.000 0.780 24 K HN 0.075 nan 8.250 nan 0.000 0.483 25 L N 2.153 123.277 121.223 -0.165 0.000 2.998 25 L HA 0.348 4.688 4.340 0.001 0.000 0.234 25 L C -0.973 175.779 176.870 -0.196 0.000 1.350 25 L CA 0.010 54.764 54.840 -0.143 0.000 1.202 25 L CB -0.096 41.898 42.059 -0.108 0.000 1.583 25 L HN 0.216 nan 8.230 nan 0.000 0.456 26 L N 0.764 121.835 121.223 -0.253 0.000 2.408 26 L HA 0.561 4.901 4.340 0.001 0.000 0.268 26 L C -1.594 175.146 176.870 -0.217 0.000 0.986 26 L CA -1.455 53.204 54.840 -0.301 0.000 0.820 26 L CB 2.040 43.768 42.059 -0.551 0.000 1.303 26 L HN 0.223 nan 8.230 nan 0.000 0.411 27 P HA 0.000 nan 4.420 nan 0.000 0.000 27 P CA 0.000 63.029 63.100 -0.118 0.000 0.000 27 P CB 0.000 31.644 31.700 -0.093 0.000 0.000