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 2om0_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 0.001 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.126 45.100 0.044 0.000 0.502 2 I N 0.082 120.499 120.570 -0.255 0.000 2.286 2 I HA -0.119 4.052 4.170 0.001 0.000 0.248 2 I C 2.455 178.448 176.117 -0.206 0.000 1.115 2 I CA 1.378 62.396 61.300 -0.469 0.000 1.392 2 I CB -0.029 37.381 38.000 -0.983 0.000 1.065 2 I HN 0.239 nan 8.210 nan 0.000 0.418 3 V N 0.992 120.818 119.914 -0.147 0.000 2.358 3 V HA -0.248 3.872 4.120 0.001 0.000 0.246 3 V C 2.346 178.413 176.094 -0.046 0.000 1.047 3 V CA 1.871 64.120 62.300 -0.085 0.000 1.035 3 V CB -0.701 31.081 31.823 -0.069 0.000 0.658 3 V HN 0.403 nan 8.190 nan 0.000 0.452 4 E N 0.033 120.215 120.200 -0.030 0.000 2.051 4 E HA -0.253 4.098 4.350 0.001 0.000 0.192 4 E C 2.207 178.811 176.600 0.007 0.000 0.991 4 E CA 1.549 57.945 56.400 -0.006 0.000 0.799 4 E CB -0.368 29.335 29.700 0.006 0.000 0.748 4 E HN 0.637 nan 8.360 nan 0.000 0.449 5 Q N -0.867 118.944 119.800 0.019 0.000 2.123 5 Q HA -0.082 4.259 4.340 0.001 0.000 0.199 5 Q C 1.031 177.051 176.000 0.033 0.000 0.966 5 Q CA 1.505 57.335 55.803 0.046 0.000 0.845 5 Q CB 0.123 28.926 28.738 0.109 0.000 0.907 5 Q HN 0.359 nan 8.270 nan 0.000 0.439 6 c N -1.441 117.162 118.600 0.005 0.000 3.336 6 c HA 0.325 4.895 4.570 0.001 0.000 0.291 6 c C 1.369 175.453 174.090 -0.010 0.000 1.363 6 c CA -0.667 55.664 56.329 0.002 0.000 1.737 6 c CB -0.168 42.336 42.510 -0.010 0.000 2.274 6 c HN 0.527 nan 8.230 nan 0.000 0.663 7 C N 0.561 119.852 119.300 -0.016 0.000 3.000 7 C HA 0.202 4.662 4.460 0.001 0.000 0.286 7 C C 2.272 177.258 174.990 -0.007 0.000 1.343 7 C CA 0.674 59.683 59.018 -0.016 0.000 1.742 7 C CB -1.579 26.145 27.740 -0.026 0.000 2.200 7 C HN 0.732 nan 8.230 nan 0.000 0.621 8 T N -0.674 113.879 114.554 -0.001 0.000 3.019 8 T HA 0.169 4.519 4.350 0.001 0.000 0.247 8 T C 0.590 175.295 174.700 0.007 0.000 0.992 8 T CA 0.793 62.895 62.100 0.003 0.000 1.036 8 T CB 0.134 69.004 68.868 0.004 0.000 1.063 8 T HN 0.448 nan 8.240 nan 0.000 0.476 9 S N 0.284 115.991 115.700 0.012 0.000 2.632 9 S HA 0.698 5.169 4.470 0.001 0.000 0.289 9 S C -0.651 173.960 174.600 0.019 0.000 1.115 9 S CA -0.968 57.240 58.200 0.015 0.000 0.889 9 S CB 1.136 64.347 63.200 0.017 0.000 1.116 9 S HN 0.344 nan 8.310 nan 0.000 0.486 10 I N 1.248 121.829 120.570 0.019 0.000 2.598 10 I HA 0.081 4.251 4.170 0.001 0.000 0.284 10 I C 0.062 176.200 176.117 0.034 0.000 1.140 10 I CA -0.224 61.090 61.300 0.023 0.000 1.420 10 I CB -0.162 37.850 38.000 0.020 0.000 1.387 10 I HN 0.560 nan 8.210 nan 0.000 0.553 11 c N 5.589 124.213 118.600 0.040 0.000 2.536 11 c HA 0.275 4.845 4.570 0.001 0.000 0.396 11 c C 1.091 175.217 174.090 0.060 0.000 1.279 11 c CA -0.631 55.734 56.329 0.060 0.000 2.148 11 c CB 0.303 42.859 42.510 0.078 0.000 2.584 11 c HN 0.909 nan 8.230 nan 0.000 0.579 12 S N 3.249 118.993 115.700 0.074 0.000 2.608 12 S HA 0.237 4.708 4.470 0.001 0.000 0.261 12 S C 1.000 175.654 174.600 0.091 0.000 1.314 12 S CA -0.487 57.762 58.200 0.081 0.000 0.992 12 S CB 0.301 63.562 63.200 0.102 0.000 0.935 12 S HN 0.636 nan 8.310 nan 0.000 0.564 13 L N -0.004 121.273 121.223 0.090 0.000 2.083 13 L HA -0.087 4.253 4.340 0.001 0.000 0.209 13 L C 2.409 179.338 176.870 0.099 0.000 1.083 13 L CA 1.690 56.579 54.840 0.082 0.000 0.752 13 L CB -0.712 41.390 42.059 0.072 0.000 0.899 13 L HN 0.842 nan 8.230 nan 0.000 0.433 14 Y N 1.077 121.386 120.300 0.015 0.000 2.181 14 Y HA -0.289 4.261 4.550 0.000 0.000 0.288 14 Y C 2.736 178.637 175.900 0.002 0.000 1.146 14 Y CA 1.661 59.764 58.100 0.005 0.000 1.164 14 Y CB -0.201 38.258 38.460 -0.001 0.000 0.982 14 Y HN 0.175 nan 8.280 nan 0.000 0.515 15 Q N -0.112 119.719 119.800 0.051 0.000 2.096 15 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 15 Q C 2.307 178.296 176.000 -0.018 0.000 0.982 15 Q CA 2.031 57.826 55.803 -0.013 0.000 0.850 15 Q CB -0.325 28.466 28.738 0.088 0.000 0.901 15 Q HN 0.518 nan 8.270 nan 0.000 0.422 16 L N 0.622 121.880 121.223 0.059 0.000 2.079 16 L HA -0.212 4.129 4.340 0.001 0.000 0.210 16 L C 2.129 179.032 176.870 0.055 0.000 1.081 16 L CA 1.179 56.102 54.840 0.137 0.000 0.752 16 L CB -0.435 41.677 42.059 0.089 0.000 0.896 16 L HN 0.273 nan 8.230 nan 0.000 0.433 17 E N -0.051 120.092 120.200 -0.094 0.000 2.267 17 E HA -0.243 4.108 4.350 0.001 0.000 0.197 17 E C 1.718 178.174 176.600 -0.240 0.000 0.998 17 E CA 0.790 57.097 56.400 -0.154 0.000 0.830 17 E CB -0.171 29.400 29.700 -0.216 0.000 0.751 17 E HN 0.374 nan 8.360 nan 0.000 0.491 18 N N 0.140 118.606 118.700 -0.389 0.000 2.348 18 N HA -0.183 4.557 4.740 0.001 0.000 0.185 18 N C 0.698 175.885 175.510 -0.538 0.000 1.019 18 N CA 1.160 53.897 53.050 -0.522 0.000 0.880 18 N CB -0.036 38.022 38.487 -0.716 0.000 0.965 18 N HN 0.252 nan 8.380 nan 0.000 0.437 19 Y N -0.797 119.454 120.300 -0.082 0.000 2.457 19 Y HA 0.305 4.855 4.550 0.000 0.000 0.263 19 Y C 1.028 176.900 175.900 -0.046 0.000 1.164 19 Y CA -0.747 57.321 58.100 -0.053 0.000 1.274 19 Y CB -0.415 38.020 38.460 -0.042 0.000 1.097 19 Y HN -0.049 nan 8.280 nan 0.000 0.523 20 C N 1.789 121.105 119.300 0.027 0.000 2.700 20 C HA 0.065 4.525 4.460 0.001 0.000 0.397 20 C C 1.045 176.034 174.990 -0.002 0.000 1.301 20 C CA -0.974 58.051 59.018 0.011 0.000 2.219 20 C CB -0.195 27.535 27.740 -0.016 0.000 2.699 20 C HN 0.405 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 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