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 3fq9_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVEQcCXSIc SLYQLENYCN 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 2 I HA 0.000 4.192 4.170 0.037 0.000 0.288 2 I C 0.000 176.070 176.117 -0.079 0.000 1.063 2 I CA 0.000 61.237 61.300 -0.106 0.000 1.566 2 I CB 0.000 37.664 38.000 -0.560 0.000 1.214 3 V N 2.549 122.423 119.914 -0.068 0.000 2.358 3 V HA -0.429 3.657 4.120 -0.058 0.000 0.246 3 V C 1.152 177.235 176.094 -0.018 0.000 1.047 3 V CA 3.768 66.040 62.300 -0.046 0.000 1.035 3 V CB -0.290 31.509 31.823 -0.040 0.000 0.658 3 V HN -0.076 8.073 8.190 -0.068 0.000 0.452 4 E N 0.422 120.620 120.200 -0.003 0.000 2.047 4 E HA -0.268 4.085 4.350 0.003 0.000 0.191 4 E C 0.919 177.528 176.600 0.016 0.000 0.987 4 E CA 2.675 59.080 56.400 0.008 0.000 0.799 4 E CB -0.508 29.201 29.700 0.015 0.000 0.752 4 E HN 0.142 8.501 8.360 -0.002 0.000 0.449 5 Q N -3.111 116.706 119.800 0.029 0.000 2.119 5 Q HA -0.241 4.121 4.340 0.037 0.000 0.201 5 Q C 1.047 177.067 176.000 0.034 0.000 0.972 5 Q CA 2.494 58.322 55.803 0.042 0.000 0.847 5 Q CB 0.193 28.976 28.738 0.075 0.000 0.903 5 Q HN -0.051 8.239 8.270 0.033 0.000 0.433 6 c N -4.513 114.098 118.600 0.019 0.000 2.558 6 c HA 0.110 4.692 4.570 0.021 0.000 0.288 6 c C 0.237 174.325 174.090 -0.003 0.000 1.338 6 c CA 0.967 57.301 56.329 0.009 0.000 1.760 6 c CB 0.501 43.008 42.510 -0.005 0.000 2.159 6 c HN -0.105 8.027 8.230 0.010 0.104 0.518 10 I N -2.326 118.254 120.570 0.018 0.000 2.646 10 I HA 0.435 4.614 4.170 0.015 0.000 0.299 10 I C -1.274 174.861 176.117 0.030 0.000 1.036 10 I CA -0.997 60.315 61.300 0.019 0.000 1.074 10 I CB 2.608 40.618 38.000 0.017 0.000 1.258 10 I HN -0.003 8.219 8.210 0.020 0.000 0.430 11 c N 3.359 121.978 118.600 0.033 0.000 2.971 11 c HA 0.621 5.350 4.570 0.055 -0.126 0.310 11 c C -0.611 173.508 174.090 0.049 0.000 1.285 11 c CA -2.352 54.006 56.329 0.050 0.000 1.593 11 c CB 2.987 45.535 42.510 0.063 0.000 2.076 11 c HN 0.320 8.565 8.230 0.025 0.000 0.472 12 S N 0.692 116.434 115.700 0.070 0.000 2.672 12 S HA 0.267 4.763 4.470 0.042 0.000 0.276 12 S C 0.798 175.419 174.600 0.035 0.000 1.207 12 S CA -0.530 57.711 58.200 0.068 0.000 1.002 12 S CB 1.900 65.189 63.200 0.148 0.000 0.998 12 S HN 0.635 9.356 8.310 0.085 -0.360 0.542 13 L N 0.249 121.435 121.223 -0.061 0.000 2.201 13 L HA -0.274 4.033 4.340 -0.054 0.000 0.212 13 L C 1.739 178.538 176.870 -0.120 0.000 1.105 13 L CA 2.913 57.676 54.840 -0.127 0.000 0.775 13 L CB -0.688 41.226 42.059 -0.242 0.000 0.913 13 L HN 0.615 8.793 8.230 -0.086 0.000 0.440 14 Y N -2.599 117.715 120.300 0.023 0.000 2.242 14 Y HA -0.328 4.229 4.550 0.012 0.000 0.291 14 Y C 2.257 178.167 175.900 0.016 0.000 1.137 14 Y CA 2.255 60.364 58.100 0.015 0.000 1.181 14 Y CB -0.917 37.547 38.460 0.007 0.000 0.989 14 Y HN -0.243 7.973 8.280 -0.070 0.023 0.527 15 Q N -1.941 117.966 119.800 0.178 0.000 2.167 15 Q HA -0.272 4.121 4.340 0.089 0.000 0.202 15 Q C 2.694 178.780 176.000 0.144 0.000 0.970 15 Q CA 2.494 58.372 55.803 0.125 0.000 0.855 15 Q CB 0.187 28.999 28.738 0.124 0.000 0.911 15 Q HN -0.577 7.699 8.270 0.180 0.102 0.438 16 L N -0.753 120.562 121.223 0.153 0.000 2.201 16 L HA -0.289 4.284 4.340 0.388 0.000 0.212 16 L C 2.153 179.134 176.870 0.185 0.000 1.105 16 L CA 2.763 57.733 54.840 0.217 0.000 0.775 16 L CB -0.458 41.665 42.059 0.107 0.000 0.913 16 L HN -0.300 7.881 8.230 0.109 0.114 0.440 17 E N -0.816 119.439 120.200 0.092 0.000 2.333 17 E HA -0.253 4.134 4.350 0.061 0.000 0.198 17 E C 2.386 178.983 176.600 -0.005 0.000 1.007 17 E CA 2.406 58.839 56.400 0.056 0.000 0.845 17 E CB -0.759 28.981 29.700 0.067 0.000 0.766 17 E HN -0.325 7.955 8.360 0.087 0.133 0.507 18 N N -0.920 117.720 118.700 -0.100 0.000 2.453 18 N HA -0.198 4.424 4.740 -0.196 0.000 0.183 18 N C 0.564 175.796 175.510 -0.464 0.000 1.041 18 N CA 1.710 54.570 53.050 -0.316 0.000 0.900 18 N CB 0.260 38.455 38.487 -0.487 0.000 0.961 18 N HN -0.487 7.693 8.380 -0.048 0.171 0.443 19 Y N -3.690 116.619 120.300 0.015 0.000 2.485 19 Y HA 0.091 4.647 4.550 0.010 0.000 0.260 19 Y C 0.002 175.907 175.900 0.008 0.000 1.173 19 Y CA -0.298 57.807 58.100 0.010 0.000 1.252 19 Y CB -0.302 38.162 38.460 0.007 0.000 1.123 19 Y HN -0.490 7.644 8.280 0.040 0.170 0.524 20 C N 1.018 120.372 119.300 0.090 0.000 2.580 20 C HA 0.082 4.586 4.460 0.074 0.000 0.371 20 C C -0.144 174.870 174.990 0.040 0.000 1.308 20 C CA -0.199 58.856 59.018 0.062 0.000 2.428 20 C CB -0.073 27.691 27.740 0.040 0.000 2.529 20 C HN -0.527 7.566 8.230 0.047 0.165 0.657 21 N N 0.000 118.720 118.700 0.034 0.000 0.000 21 N HA 0.000 4.753 4.740 0.022 0.000 0.000 21 N CA 0.000 53.064 53.050 0.024 0.000 0.000 21 N CB 0.000 38.501 38.487 0.024 0.000 0.000 21 N HN 0.000 8.401 8.380 0.035 0.000 0.000