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 1b2e_1_A 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.927 174.900 0.046 0.000 0.946 1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 2 I N 0.218 120.737 120.570 -0.085 0.000 2.361 2 I HA -0.112 4.057 4.170 -0.000 0.000 0.251 2 I C 2.441 178.481 176.117 -0.128 0.000 1.133 2 I CA 1.348 62.497 61.300 -0.251 0.000 1.413 2 I CB -0.024 37.531 38.000 -0.741 0.000 1.073 2 I HN 0.228 nan 8.210 nan 0.000 0.424 3 V N 0.831 120.688 119.914 -0.095 0.000 2.358 3 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 3 V C 2.304 178.382 176.094 -0.026 0.000 1.047 3 V CA 1.830 64.096 62.300 -0.058 0.000 1.035 3 V CB -0.703 31.092 31.823 -0.046 0.000 0.658 3 V HN 0.397 nan 8.190 nan 0.000 0.452 4 E N -0.105 120.088 120.200 -0.011 0.000 2.072 4 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 4 E C 2.335 178.943 176.600 0.013 0.000 0.985 4 E CA 0.947 57.350 56.400 0.005 0.000 0.801 4 E CB -0.245 29.464 29.700 0.015 0.000 0.750 4 E HN 0.507 nan 8.360 nan 0.000 0.452 5 Q N -1.138 118.677 119.800 0.025 0.000 2.269 5 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 5 Q C 1.757 177.776 176.000 0.032 0.000 0.946 5 Q CA 0.770 56.598 55.803 0.042 0.000 0.877 5 Q CB 0.069 28.860 28.738 0.089 0.000 0.963 5 Q HN 0.328 nan 8.270 nan 0.000 0.472 6 c N -1.556 117.050 118.600 0.009 0.000 3.270 6 c HA 0.207 4.777 4.570 -0.000 0.000 0.369 6 c C 2.540 176.626 174.090 -0.007 0.000 1.326 6 c CA -0.485 55.845 56.329 0.003 0.000 1.846 6 c CB -0.364 42.140 42.510 -0.010 0.000 2.534 6 c HN 0.636 nan 8.230 nan 0.000 0.649 7 C N 1.423 120.713 119.300 -0.016 0.000 2.664 7 C HA 0.022 4.482 4.460 -0.000 0.000 0.285 7 C C 3.074 178.059 174.990 -0.008 0.000 1.386 7 C CA 1.827 60.836 59.018 -0.015 0.000 1.753 7 C CB -1.075 26.651 27.740 -0.024 0.000 2.115 7 C HN 0.636 nan 8.230 nan 0.000 0.577 8 T N 0.315 114.865 114.554 -0.007 0.000 2.915 8 T HA 0.069 4.419 4.350 -0.000 0.000 0.269 8 T C 0.763 175.464 174.700 0.001 0.000 1.071 8 T CA 1.306 63.404 62.100 -0.003 0.000 1.132 8 T CB -0.526 68.340 68.868 -0.002 0.000 0.878 8 T HN 0.765 nan 8.240 nan 0.000 0.479 9 S N -0.054 115.648 115.700 0.003 0.000 2.709 9 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 9 S C -0.420 174.185 174.600 0.008 0.000 1.127 9 S CA -1.272 56.931 58.200 0.006 0.000 0.905 9 S CB 1.043 64.249 63.200 0.009 0.000 1.151 9 S HN 0.300 nan 8.310 nan 0.000 0.510 10 I N 1.223 121.799 120.570 0.010 0.000 2.556 10 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 10 I C 0.806 176.936 176.117 0.021 0.000 1.114 10 I CA -0.516 60.792 61.300 0.012 0.000 1.418 10 I CB 0.430 38.437 38.000 0.010 0.000 1.394 10 I HN 0.689 nan 8.210 nan 0.000 0.552 11 c N 5.434 124.049 118.600 0.025 0.000 2.480 11 c HA 0.638 5.208 4.570 -0.000 0.000 0.358 11 c C 0.587 174.706 174.090 0.049 0.000 1.309 11 c CA -0.058 56.295 56.329 0.040 0.000 2.465 11 c CB 0.475 43.005 42.510 0.033 0.000 2.379 11 c HN 0.945 nan 8.230 nan 0.000 0.642 12 S N 1.751 117.495 115.700 0.074 0.000 2.570 12 S HA 0.402 4.872 4.470 -0.000 0.000 0.270 12 S C -0.077 174.588 174.600 0.110 0.000 1.149 12 S CA -0.643 57.608 58.200 0.085 0.000 0.837 12 S CB 1.197 64.451 63.200 0.090 0.000 1.124 12 S HN 0.813 nan 8.310 nan 0.000 0.465 13 L N 1.104 122.388 121.223 0.102 0.000 2.083 13 L HA 0.072 4.411 4.340 -0.000 0.000 0.209 13 L C 2.037 178.973 176.870 0.110 0.000 1.083 13 L CA 1.855 56.748 54.840 0.089 0.000 0.752 13 L CB -1.115 40.983 42.059 0.066 0.000 0.899 13 L HN 0.899 nan 8.230 nan 0.000 0.433 14 Y N -0.193 120.122 120.300 0.024 0.000 2.128 14 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 14 Y C 2.561 178.476 175.900 0.025 0.000 1.154 14 Y CA 2.115 60.225 58.100 0.017 0.000 1.149 14 Y CB -0.164 38.303 38.460 0.012 0.000 0.976 14 Y HN 0.292 nan 8.280 nan 0.000 0.505 15 Q N 0.089 120.087 119.800 0.329 0.000 2.079 15 Q HA -0.133 4.206 4.340 -0.000 0.000 0.200 15 Q C 2.529 178.666 176.000 0.229 0.000 0.974 15 Q CA 1.558 57.522 55.803 0.268 0.000 0.840 15 Q CB -0.569 28.317 28.738 0.247 0.000 0.898 15 Q HN 0.555 nan 8.270 nan 0.000 0.430 16 L N 0.770 122.104 121.223 0.185 0.000 2.012 16 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 16 L C 2.195 179.155 176.870 0.150 0.000 1.073 16 L CA 1.304 56.257 54.840 0.188 0.000 0.748 16 L CB -0.398 41.722 42.059 0.102 0.000 0.891 16 L HN 0.270 nan 8.230 nan 0.000 0.431 17 E N -0.164 120.056 120.200 0.033 0.000 2.333 17 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 17 E C 1.608 178.145 176.600 -0.105 0.000 1.007 17 E CA 0.441 56.816 56.400 -0.041 0.000 0.845 17 E CB -0.095 29.544 29.700 -0.101 0.000 0.766 17 E HN 0.468 nan 8.360 nan 0.000 0.507 18 N N -0.055 118.549 118.700 -0.160 0.000 2.381 18 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 18 N C 0.690 175.911 175.510 -0.482 0.000 1.025 18 N CA 0.944 53.783 53.050 -0.351 0.000 0.888 18 N CB -0.008 38.204 38.487 -0.459 0.000 0.965 18 N HN 0.326 nan 8.380 nan 0.000 0.438 19 Y N -0.493 119.793 120.300 -0.023 0.000 2.457 19 Y HA 0.251 4.800 4.550 -0.000 0.000 0.263 19 Y C 0.828 176.718 175.900 -0.017 0.000 1.164 19 Y CA -0.716 57.376 58.100 -0.014 0.000 1.274 19 Y CB -0.020 38.437 38.460 -0.005 0.000 1.097 19 Y HN -0.113 nan 8.280 nan 0.000 0.523 20 C N 1.137 120.468 119.300 0.052 0.000 2.534 20 C HA 0.176 4.636 4.460 -0.000 0.000 0.385 20 C C 0.901 175.893 174.990 0.003 0.000 1.264 20 C CA -0.937 58.098 59.018 0.029 0.000 2.342 20 C CB -0.223 27.519 27.740 0.002 0.000 2.564 20 C HN 0.487 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.704 118.700 0.007 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 -0.003 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667