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 1xda_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.883 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 0.334 120.721 120.570 -0.305 0.000 2.361 2 I HA -0.125 4.046 4.170 0.000 0.000 0.251 2 I C 2.258 178.216 176.117 -0.266 0.000 1.133 2 I CA 1.346 62.272 61.300 -0.624 0.000 1.413 2 I CB 0.026 37.321 38.000 -1.176 0.000 1.073 2 I HN 0.280 8.490 8.210 -0.000 0.000 0.424 3 V N 1.021 120.831 119.914 -0.173 0.000 2.307 3 V HA -0.241 3.879 4.120 0.000 0.000 0.245 3 V C 2.352 178.413 176.094 -0.056 0.000 1.045 3 V CA 1.963 64.204 62.300 -0.099 0.000 1.024 3 V CB -0.681 31.098 31.823 -0.073 0.000 0.651 3 V HN 0.402 8.592 8.190 -0.000 0.000 0.449 4 E N 0.117 120.295 120.200 -0.036 0.000 2.085 4 E HA -0.275 4.075 4.350 0.000 0.000 0.194 4 E C 2.167 178.768 176.600 0.001 0.000 0.994 4 E CA 1.676 58.071 56.400 -0.010 0.000 0.801 4 E CB -0.346 29.358 29.700 0.006 0.000 0.743 4 E HN 0.696 9.056 8.360 -0.000 0.000 0.453 5 Q N -0.814 118.992 119.800 0.010 0.000 2.137 5 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 5 Q C 0.925 176.939 176.000 0.024 0.000 0.960 5 Q CA 1.460 57.288 55.803 0.041 0.000 0.847 5 Q CB 0.120 28.926 28.738 0.113 0.000 0.915 5 Q HN 0.349 8.618 8.270 -0.000 0.000 0.448 6 c N -0.779 117.813 118.600 -0.014 0.000 3.104 6 c HA 0.344 4.914 4.570 0.000 0.000 0.284 6 c C 1.470 175.547 174.090 -0.023 0.000 1.326 6 c CA -0.720 55.601 56.329 -0.013 0.000 1.725 6 c CB -0.480 42.009 42.510 -0.035 0.000 2.156 6 c HN 0.602 8.832 8.230 -0.000 0.000 0.638 7 C N 0.988 120.272 119.300 -0.027 0.000 3.070 7 C HA 0.072 4.532 4.460 0.000 0.000 0.280 7 C C 2.559 177.543 174.990 -0.010 0.000 1.264 7 C CA 0.953 59.958 59.018 -0.022 0.000 1.690 7 C CB -1.383 26.340 27.740 -0.028 0.000 2.049 7 C HN 0.787 9.017 8.230 -0.000 0.000 0.636 8 T N -3.005 111.546 114.554 -0.005 0.000 3.015 8 T HA 0.174 4.524 4.350 0.000 0.000 0.250 8 T C 0.544 175.247 174.700 0.006 0.000 1.057 8 T CA 0.347 62.448 62.100 0.001 0.000 1.066 8 T CB 0.188 69.058 68.868 0.003 0.000 0.959 8 T HN 0.262 8.502 8.240 -0.000 0.000 0.488 9 S N 0.076 115.782 115.700 0.009 0.000 2.588 9 S HA 0.599 5.069 4.470 0.000 0.000 0.275 9 S C -0.869 173.740 174.600 0.015 0.000 1.130 9 S CA -0.931 57.277 58.200 0.013 0.000 0.855 9 S CB 1.634 64.845 63.200 0.019 0.000 1.116 9 S HN 0.345 8.655 8.310 -0.000 0.000 0.472 10 I N 1.809 122.389 120.570 0.016 0.000 2.421 10 I HA 0.126 4.296 4.170 0.000 0.000 0.291 10 I C -0.060 176.075 176.117 0.030 0.000 1.089 10 I CA -0.174 61.137 61.300 0.019 0.000 1.354 10 I CB -0.130 37.880 38.000 0.016 0.000 1.413 10 I HN 0.489 8.699 8.210 -0.000 0.000 0.513 11 c N 5.463 124.085 118.600 0.036 0.000 2.637 11 c HA 0.187 4.757 4.570 0.000 0.000 0.418 11 c C 1.261 175.386 174.090 0.059 0.000 1.319 11 c CA -0.533 55.830 56.329 0.057 0.000 1.949 11 c CB -0.011 42.544 42.510 0.075 0.000 2.639 11 c HN 0.877 9.107 8.230 -0.000 0.000 0.594 12 S N 3.412 119.156 115.700 0.072 0.000 2.608 12 S HA 0.286 4.756 4.470 0.000 0.000 0.261 12 S C 0.876 175.530 174.600 0.091 0.000 1.314 12 S CA -0.531 57.717 58.200 0.079 0.000 0.992 12 S CB 0.325 63.582 63.200 0.094 0.000 0.935 12 S HN 0.618 8.928 8.310 -0.000 0.000 0.564 13 L N -0.408 120.868 121.223 0.089 0.000 2.201 13 L HA -0.021 4.319 4.340 0.000 0.000 0.212 13 L C 2.182 179.077 176.870 0.042 0.000 1.105 13 L CA 1.185 56.059 54.840 0.058 0.000 0.775 13 L CB -0.606 41.479 42.059 0.043 0.000 0.913 13 L HN 0.739 8.969 8.230 -0.000 0.000 0.440 14 Y N 0.785 121.096 120.300 0.020 0.000 2.314 14 Y HA -0.190 4.360 4.550 0.000 0.000 0.293 14 Y C 2.747 178.655 175.900 0.015 0.000 1.129 14 Y CA 1.291 59.398 58.100 0.012 0.000 1.201 14 Y CB 0.015 38.478 38.460 0.005 0.000 0.999 14 Y HN 0.184 8.464 8.280 -0.000 0.000 0.541 15 Q N -0.247 119.657 119.800 0.174 0.000 2.124 15 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 15 Q C 2.178 178.251 176.000 0.122 0.000 0.977 15 Q CA 1.731 57.611 55.803 0.127 0.000 0.850 15 Q CB -0.299 28.516 28.738 0.129 0.000 0.901 15 Q HN 0.495 8.765 8.270 -0.000 0.000 0.429 16 L N 0.695 121.991 121.223 0.121 0.000 2.079 16 L HA -0.201 4.139 4.340 0.000 0.000 0.210 16 L C 2.252 179.187 176.870 0.109 0.000 1.081 16 L CA 1.066 56.007 54.840 0.168 0.000 0.752 16 L CB -0.371 41.740 42.059 0.086 0.000 0.896 16 L HN 0.273 8.503 8.230 -0.000 0.000 0.433 17 E N 0.173 120.346 120.200 -0.045 0.000 2.267 17 E HA -0.207 4.143 4.350 0.000 0.000 0.197 17 E C 1.568 178.077 176.600 -0.152 0.000 0.998 17 E CA 0.570 56.884 56.400 -0.144 0.000 0.830 17 E CB 0.018 29.502 29.700 -0.360 0.000 0.751 17 E HN 0.497 8.857 8.360 -0.000 0.000 0.491 18 N N -0.192 118.385 118.700 -0.206 0.000 2.443 18 N HA -0.146 4.594 4.740 0.000 0.000 0.184 18 N C 0.418 175.593 175.510 -0.559 0.000 1.037 18 N CA 0.938 53.745 53.050 -0.406 0.000 0.896 18 N CB -0.012 38.142 38.487 -0.556 0.000 0.959 18 N HN 0.342 8.722 8.380 -0.000 0.000 0.442 19 Y N -0.519 119.765 120.300 -0.027 0.000 2.524 19 Y HA 0.268 4.818 4.550 0.000 0.000 0.266 19 Y C 0.840 176.725 175.900 -0.026 0.000 1.180 19 Y CA -0.856 57.231 58.100 -0.021 0.000 1.244 19 Y CB -0.132 38.319 38.460 -0.016 0.000 1.125 19 Y HN -0.113 8.167 8.280 -0.000 0.000 0.524 20 C N 1.601 120.918 119.300 0.028 0.000 2.595 20 C HA 0.204 4.664 4.460 0.000 0.000 0.384 20 C C 0.844 175.832 174.990 -0.004 0.000 1.289 20 C CA -0.878 58.144 59.018 0.006 0.000 2.372 20 C CB 0.043 27.764 27.740 -0.032 0.000 2.593 20 C HN 0.408 8.638 8.230 -0.000 0.000 0.639 21 N N 0.000 118.700 118.700 -0.000 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.488 38.487 0.001 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667