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 1yuc_1_D DATA FIRST_RESID 17 DATA SEQUENCE RPAILYALLS S 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.273 176.300 -0.045 0.000 0.893 17 R CA 0.000 56.046 56.100 -0.091 0.000 0.921 17 R CB 0.000 30.170 30.300 -0.217 0.000 0.687 18 P HA 0.001 nan 4.420 nan 0.000 0.247 18 P C 0.699 178.049 177.300 0.083 0.000 1.147 18 P CA 0.668 63.792 63.100 0.039 0.000 0.964 18 P CB 0.778 32.507 31.700 0.049 0.000 0.944 19 A N 4.183 127.039 122.820 0.061 0.000 1.869 19 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 19 A C 1.978 179.630 177.584 0.114 0.000 1.203 19 A CA 1.635 53.727 52.037 0.092 0.000 0.638 19 A CB -1.043 17.988 19.000 0.052 0.000 0.831 19 A HN 0.536 nan 8.150 nan 0.000 0.450 20 I N -1.104 119.509 120.570 0.070 0.000 2.127 20 I HA -0.242 3.928 4.170 -0.001 0.000 0.241 20 I C 2.489 178.638 176.117 0.054 0.000 1.075 20 I CA 1.564 62.895 61.300 0.052 0.000 1.334 20 I CB -0.441 37.578 38.000 0.033 0.000 1.040 20 I HN 0.421 nan 8.210 nan 0.000 0.405 21 L N 0.264 121.524 121.223 0.063 0.000 2.017 21 L HA -0.269 4.070 4.340 -0.001 0.000 0.208 21 L C 2.521 179.432 176.870 0.068 0.000 1.073 21 L CA 1.887 56.760 54.840 0.055 0.000 0.745 21 L CB -1.045 41.048 42.059 0.058 0.000 0.894 21 L HN 0.234 nan 8.230 nan 0.000 0.432 22 Y N 0.472 120.772 120.300 -0.000 0.000 2.097 22 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 22 Y C 2.435 178.335 175.900 -0.000 0.000 1.152 22 Y CA 2.149 60.249 58.100 -0.000 0.000 1.136 22 Y CB -0.831 37.629 38.460 -0.000 0.000 0.975 22 Y HN 0.262 nan 8.280 nan 0.000 0.498 23 A N -0.134 122.675 122.820 -0.019 0.000 1.940 23 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 23 A C 2.204 179.711 177.584 -0.128 0.000 1.176 23 A CA 1.848 53.828 52.037 -0.096 0.000 0.631 23 A CB -1.228 17.784 19.000 0.021 0.000 0.814 23 A HN 0.532 nan 8.150 nan 0.000 0.446 24 L N -0.465 120.713 121.223 -0.075 0.000 2.046 24 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 24 L C 2.308 179.121 176.870 -0.095 0.000 1.077 24 L CA 1.587 56.390 54.840 -0.063 0.000 0.747 24 L CB -0.369 41.673 42.059 -0.028 0.000 0.896 24 L HN 0.418 nan 8.230 nan 0.000 0.432 25 L N -2.010 119.134 121.223 -0.131 0.000 2.240 25 L HA -0.065 4.274 4.340 -0.001 0.000 0.211 25 L C 2.156 178.905 176.870 -0.202 0.000 1.106 25 L CA 0.685 55.442 54.840 -0.138 0.000 0.793 25 L CB -0.389 41.605 42.059 -0.109 0.000 0.927 25 L HN 0.134 nan 8.230 nan 0.000 0.446 26 S N -0.588 114.911 115.700 -0.336 0.000 2.496 26 S HA -0.008 4.461 4.470 -0.001 0.000 0.224 26 S C 1.206 175.696 174.600 -0.183 0.000 0.996 26 S CA 0.303 58.299 58.200 -0.339 0.000 0.927 26 S CB -0.049 62.787 63.200 -0.606 0.000 0.774 26 S HN 0.558 nan 8.310 nan 0.000 0.524 27 S N 0.000 115.615 115.700 -0.141 0.000 0.000 27 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 27 S CA 0.000 58.149 58.200 -0.084 0.000 0.000 27 S CB 0.000 63.162 63.200 -0.064 0.000 0.000 27 S HN 0.000 nan 8.310 nan 0.000 0.000