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 2om1_1_g 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 -0.001 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.150 45.100 0.083 0.000 0.502 2 I N 0.128 120.606 120.570 -0.154 0.000 2.286 2 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 2 I C 2.401 178.400 176.117 -0.197 0.000 1.115 2 I CA 1.417 62.463 61.300 -0.423 0.000 1.392 2 I CB 0.004 37.401 38.000 -1.005 0.000 1.065 2 I HN 0.268 nan 8.210 nan 0.000 0.418 3 V N 0.942 120.776 119.914 -0.132 0.000 2.307 3 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 3 V C 2.327 178.395 176.094 -0.043 0.000 1.045 3 V CA 1.895 64.146 62.300 -0.082 0.000 1.024 3 V CB -0.712 31.074 31.823 -0.062 0.000 0.651 3 V HN 0.397 nan 8.190 nan 0.000 0.449 4 E N 0.051 120.237 120.200 -0.024 0.000 2.051 4 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 4 E C 2.210 178.815 176.600 0.009 0.000 0.991 4 E CA 1.559 57.958 56.400 -0.002 0.000 0.799 4 E CB -0.335 29.370 29.700 0.010 0.000 0.748 4 E HN 0.653 nan 8.360 nan 0.000 0.449 5 Q N -0.686 119.127 119.800 0.022 0.000 2.046 5 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 5 Q C 1.246 177.262 176.000 0.028 0.000 0.975 5 Q CA 1.734 57.564 55.803 0.046 0.000 0.836 5 Q CB 0.039 28.843 28.738 0.111 0.000 0.896 5 Q HN 0.374 nan 8.270 nan 0.000 0.428 6 c N -1.134 117.464 118.600 -0.003 0.000 3.070 6 c HA 0.273 4.843 4.570 -0.001 0.000 0.280 6 c C 1.844 175.923 174.090 -0.017 0.000 1.264 6 c CA -0.673 55.651 56.329 -0.008 0.000 1.690 6 c CB -0.401 42.090 42.510 -0.031 0.000 2.049 6 c HN 0.598 nan 8.230 nan 0.000 0.636 7 C N 1.431 120.717 119.300 -0.022 0.000 2.906 7 C HA 0.070 4.530 4.460 -0.001 0.000 0.274 7 C C 2.591 177.576 174.990 -0.008 0.000 1.257 7 C CA 1.056 60.063 59.018 -0.018 0.000 1.695 7 C CB -1.626 26.099 27.740 -0.026 0.000 1.958 7 C HN 0.809 nan 8.230 nan 0.000 0.619 8 T N -3.189 111.363 114.554 -0.002 0.000 3.042 8 T HA 0.146 4.495 4.350 -0.001 0.000 0.245 8 T C 0.643 175.347 174.700 0.006 0.000 1.029 8 T CA 0.449 62.551 62.100 0.002 0.000 1.120 8 T CB 0.162 69.033 68.868 0.005 0.000 0.917 8 T HN 0.251 nan 8.240 nan 0.000 0.467 9 S N 0.039 115.745 115.700 0.010 0.000 2.595 9 S HA 0.630 5.100 4.470 -0.001 0.000 0.281 9 S C -0.725 173.885 174.600 0.017 0.000 1.117 9 S CA -0.895 57.314 58.200 0.014 0.000 0.873 9 S CB 1.664 64.875 63.200 0.019 0.000 1.108 9 S HN 0.384 nan 8.310 nan 0.000 0.477 10 I N 1.738 122.319 120.570 0.018 0.000 2.587 10 I HA 0.076 4.245 4.170 -0.001 0.000 0.284 10 I C -0.001 176.136 176.117 0.033 0.000 1.134 10 I CA -0.043 61.269 61.300 0.021 0.000 1.410 10 I CB -0.045 37.966 38.000 0.019 0.000 1.392 10 I HN 0.466 nan 8.210 nan 0.000 0.545 11 c N 5.849 124.472 118.600 0.039 0.000 2.527 11 c HA 0.242 4.812 4.570 -0.001 0.000 0.396 11 c C 1.132 175.260 174.090 0.063 0.000 1.289 11 c CA -0.600 55.766 56.329 0.061 0.000 2.047 11 c CB 0.077 42.632 42.510 0.074 0.000 2.568 11 c HN 0.901 nan 8.230 nan 0.000 0.573 12 S N 3.645 119.393 115.700 0.080 0.000 2.608 12 S HA 0.239 4.709 4.470 -0.001 0.000 0.261 12 S C 1.019 175.678 174.600 0.097 0.000 1.314 12 S CA -0.484 57.768 58.200 0.086 0.000 0.992 12 S CB 0.313 63.576 63.200 0.104 0.000 0.935 12 S HN 0.637 nan 8.310 nan 0.000 0.564 13 L N -0.082 121.198 121.223 0.095 0.000 2.131 13 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 13 L C 2.407 179.342 176.870 0.109 0.000 1.092 13 L CA 1.675 56.568 54.840 0.088 0.000 0.759 13 L CB -0.687 41.418 42.059 0.076 0.000 0.903 13 L HN 0.853 nan 8.230 nan 0.000 0.435 14 Y N 0.886 121.199 120.300 0.022 0.000 2.242 14 Y HA -0.253 4.296 4.550 -0.001 0.000 0.291 14 Y C 2.687 178.595 175.900 0.014 0.000 1.137 14 Y CA 1.527 59.635 58.100 0.013 0.000 1.181 14 Y CB -0.113 38.350 38.460 0.005 0.000 0.989 14 Y HN 0.165 nan 8.280 nan 0.000 0.527 15 Q N -0.049 119.802 119.800 0.085 0.000 2.084 15 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 15 Q C 2.265 178.282 176.000 0.028 0.000 0.978 15 Q CA 1.916 57.734 55.803 0.024 0.000 0.844 15 Q CB -0.243 28.563 28.738 0.113 0.000 0.898 15 Q HN 0.514 nan 8.270 nan 0.000 0.426 16 L N 0.582 121.857 121.223 0.086 0.000 2.131 16 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 16 L C 2.000 178.931 176.870 0.103 0.000 1.092 16 L CA 1.065 56.005 54.840 0.166 0.000 0.759 16 L CB -0.359 41.758 42.059 0.097 0.000 0.903 16 L HN 0.281 nan 8.230 nan 0.000 0.435 17 E N -0.127 120.034 120.200 -0.065 0.000 2.338 17 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 17 E C 1.643 178.110 176.600 -0.222 0.000 1.007 17 E CA 0.428 56.747 56.400 -0.135 0.000 0.849 17 E CB -0.095 29.483 29.700 -0.203 0.000 0.774 17 E HN 0.365 nan 8.360 nan 0.000 0.506 18 N N 0.186 118.677 118.700 -0.349 0.000 2.272 18 N HA -0.180 4.560 4.740 -0.001 0.000 0.185 18 N C 0.674 175.873 175.510 -0.518 0.000 1.014 18 N CA 1.165 53.915 53.050 -0.500 0.000 0.870 18 N CB -0.024 38.047 38.487 -0.694 0.000 0.975 18 N HN 0.254 nan 8.380 nan 0.000 0.433 19 Y N -0.776 119.478 120.300 -0.077 0.000 2.457 19 Y HA 0.301 4.851 4.550 0.001 0.000 0.263 19 Y C 0.941 176.814 175.900 -0.044 0.000 1.164 19 Y CA -0.735 57.334 58.100 -0.051 0.000 1.274 19 Y CB -0.361 38.075 38.460 -0.040 0.000 1.097 19 Y HN -0.056 nan 8.280 nan 0.000 0.523 20 C N 1.440 120.757 119.300 0.029 0.000 2.657 20 C HA 0.078 4.538 4.460 -0.001 0.000 0.404 20 C C 1.026 176.013 174.990 -0.004 0.000 1.291 20 C CA -0.847 58.178 59.018 0.012 0.000 2.218 20 C CB -0.517 27.215 27.740 -0.014 0.000 2.687 20 C HN 0.505 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 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 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667