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 3eu7_1_X DATA FIRST_RESID 24 DATA SEQUENCE LGPISLNWFE ELSS 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.870 176.870 -0.000 0.000 1.165 24 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 24 L CB 0.000 42.060 42.059 0.002 0.000 0.961 25 G N 2.695 111.493 108.800 -0.004 0.000 2.924 25 G HA2 0.177 4.140 3.960 0.006 0.000 0.327 25 G HA3 0.177 4.140 3.960 0.006 0.000 0.327 25 G C -1.051 173.848 174.900 -0.002 0.000 0.238 25 G CA 0.592 45.688 45.100 -0.006 0.000 1.219 25 G HN 0.707 nan 8.290 nan 0.000 0.261 26 P HA 0.257 nan 4.420 nan 0.000 0.268 26 P C 0.272 177.582 177.300 0.017 0.000 1.205 26 P CA -0.133 62.975 63.100 0.013 0.000 0.771 26 P CB 0.838 32.549 31.700 0.018 0.000 0.858 27 I N 1.221 121.808 120.570 0.028 0.000 2.377 27 I HA 0.268 4.442 4.170 0.006 0.000 0.293 27 I C 0.369 176.533 176.117 0.078 0.000 0.987 27 I CA -0.364 60.961 61.300 0.043 0.000 1.185 27 I CB 1.605 39.630 38.000 0.041 0.000 1.341 27 I HN 0.247 nan 8.210 nan 0.000 0.455 28 S N 6.020 121.797 115.700 0.129 0.000 2.596 28 S HA 0.459 4.933 4.470 0.006 0.000 0.318 28 S C 0.672 175.437 174.600 0.275 0.000 1.097 28 S CA -0.693 57.611 58.200 0.174 0.000 1.080 28 S CB 0.771 64.080 63.200 0.182 0.000 0.991 28 S HN 0.569 nan 8.310 nan 0.000 0.471 29 L N 3.941 125.273 121.223 0.180 0.000 2.551 29 L HA 0.206 4.550 4.340 0.006 0.000 0.228 29 L C 1.433 178.354 176.870 0.085 0.000 1.153 29 L CA 0.355 55.294 54.840 0.165 0.000 0.851 29 L CB -0.373 41.738 42.059 0.088 0.000 0.959 29 L HN 0.483 nan 8.230 nan 0.000 0.451 30 N N -0.325 118.422 118.700 0.078 0.000 2.291 30 N HA -0.013 4.731 4.740 0.006 0.000 0.244 30 N C 1.337 176.824 175.510 -0.037 0.000 1.216 30 N CA -0.333 52.699 53.050 -0.030 0.000 0.879 30 N CB 0.284 38.771 38.487 0.001 0.000 1.167 30 N HN 0.358 nan 8.380 nan 0.000 0.515 31 W N -0.553 120.796 121.300 0.082 0.000 2.331 31 W HA -0.192 4.463 4.660 -0.008 0.000 0.291 31 W C 0.982 177.557 176.519 0.092 0.000 1.214 31 W CA 0.125 57.513 57.345 0.072 0.000 1.228 31 W CB -1.153 28.349 29.460 0.070 0.000 1.135 31 W HN 0.095 nan 8.180 nan 0.000 0.537 32 F N 2.284 121.704 119.950 -0.884 0.000 2.074 32 F HA -0.093 4.442 4.527 0.014 0.000 0.293 32 F C 2.829 178.439 175.800 -0.316 0.000 1.116 32 F CA 2.481 59.976 58.000 -0.842 0.000 1.212 32 F CB -0.726 37.496 39.000 -1.296 0.000 0.998 32 F HN -0.175 nan 8.300 nan 0.000 0.471 33 E N 0.281 120.403 120.200 -0.130 0.000 2.153 33 E HA -0.240 4.114 4.350 0.006 0.000 0.194 33 E C 1.992 178.519 176.600 -0.122 0.000 0.988 33 E CA 1.433 57.765 56.400 -0.113 0.000 0.811 33 E CB -0.142 29.541 29.700 -0.027 0.000 0.746 33 E HN 0.600 nan 8.360 nan 0.000 0.466 34 E N 0.323 120.479 120.200 -0.074 0.000 2.033 34 E HA -0.213 4.141 4.350 0.006 0.000 0.199 34 E C 2.268 178.842 176.600 -0.043 0.000 1.011 34 E CA 1.589 57.975 56.400 -0.024 0.000 0.815 34 E CB -0.118 29.608 29.700 0.044 0.000 0.755 34 E HN 0.281 nan 8.360 nan 0.000 0.451 35 L N 0.449 121.643 121.223 -0.050 0.000 2.141 35 L HA -0.105 4.239 4.340 0.006 0.000 0.209 35 L C 2.100 178.882 176.870 -0.148 0.000 1.094 35 L CA 0.579 55.382 54.840 -0.062 0.000 0.763 35 L CB -0.088 41.967 42.059 -0.006 0.000 0.908 35 L HN -0.027 nan 8.230 nan 0.000 0.437 36 S N -0.334 115.208 115.700 -0.264 0.000 2.727 36 S HA 0.132 4.606 4.470 0.006 0.000 0.226 36 S C 0.877 175.396 174.600 -0.135 0.000 0.963 36 S CA 0.576 58.620 58.200 -0.260 0.000 0.950 36 S CB -0.550 62.414 63.200 -0.393 0.000 0.779 36 S HN 0.558 nan 8.310 nan 0.000 0.532 37 S N 0.000 115.644 115.700 -0.094 0.000 2.498 37 S HA 0.000 4.474 4.470 0.006 0.000 0.327 37 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 37 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 37 S HN 0.000 nan 8.310 nan 0.000 0.517