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 2q3y_1_B DATA FIRST_RESID 18 DATA SEQUENCE PAILYALLSS 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.337 177.300 0.061 0.000 1.155 18 P CA 0.000 63.118 63.100 0.030 0.000 0.800 18 P CB 0.000 31.724 31.700 0.039 0.000 0.726 19 A N 0.702 123.550 122.820 0.048 0.000 1.859 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 19 A C 1.885 179.529 177.584 0.100 0.000 1.198 19 A CA 1.897 53.980 52.037 0.076 0.000 0.629 19 A CB -0.623 18.404 19.000 0.045 0.000 0.830 19 A HN 0.438 nan 8.150 nan 0.000 0.446 20 I N -0.845 119.763 120.570 0.063 0.000 2.208 20 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 20 I C 2.481 178.630 176.117 0.054 0.000 1.097 20 I CA 1.468 62.797 61.300 0.049 0.000 1.363 20 I CB -0.422 37.597 38.000 0.031 0.000 1.051 20 I HN 0.434 nan 8.210 nan 0.000 0.413 21 L N 0.339 121.601 121.223 0.066 0.000 1.994 21 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 21 L C 2.548 179.470 176.870 0.086 0.000 1.071 21 L CA 1.907 56.785 54.840 0.063 0.000 0.745 21 L CB -1.038 41.060 42.059 0.065 0.000 0.892 21 L HN 0.201 nan 8.230 nan 0.000 0.431 22 Y N 0.531 120.831 120.300 -0.000 0.000 2.128 22 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 22 Y C 2.397 178.297 175.900 -0.000 0.000 1.154 22 Y CA 1.946 60.046 58.100 -0.000 0.000 1.149 22 Y CB -0.716 37.743 38.460 -0.000 0.000 0.976 22 Y HN 0.294 nan 8.280 nan 0.000 0.505 23 A N -0.194 122.635 122.820 0.015 0.000 1.972 23 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 23 A C 2.351 179.878 177.584 -0.094 0.000 1.169 23 A CA 1.602 53.601 52.037 -0.064 0.000 0.635 23 A CB -1.017 17.996 19.000 0.022 0.000 0.810 23 A HN 0.614 nan 8.150 nan 0.000 0.446 24 L N -1.186 120.003 121.223 -0.058 0.000 2.209 24 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 24 L C 2.233 179.057 176.870 -0.076 0.000 1.094 24 L CA 0.638 55.447 54.840 -0.050 0.000 0.790 24 L CB -0.043 42.004 42.059 -0.020 0.000 0.932 24 L HN 0.406 nan 8.230 nan 0.000 0.447 25 L N -0.778 120.380 121.223 -0.108 0.000 2.341 25 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 25 L C 1.541 178.309 176.870 -0.170 0.000 1.115 25 L CA 0.877 55.648 54.840 -0.114 0.000 0.820 25 L CB 0.098 42.106 42.059 -0.085 0.000 0.944 25 L HN 0.347 nan 8.230 nan 0.000 0.452 26 S N -1.450 114.086 115.700 -0.273 0.000 2.519 26 S HA 0.278 4.748 4.470 -0.000 0.000 0.245 26 S C 0.165 174.666 174.600 -0.164 0.000 1.152 26 S CA -0.286 57.752 58.200 -0.269 0.000 1.175 26 S CB -0.065 62.847 63.200 -0.480 0.000 0.829 26 S HN 0.344 nan 8.310 nan 0.000 0.472 27 S N 0.000 115.633 115.700 -0.112 0.000 2.498 27 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 27 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 27 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 27 S HN 0.000 nan 8.310 nan 0.000 0.517