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 1p8d_1_D DATA FIRST_RESID 1 DATA SEQUENCE RHKILHRLLQ EGS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.260 176.300 -0.066 0.000 0.893 1 R CA 0.000 56.147 56.100 0.078 0.000 0.921 1 R CB 0.000 30.318 30.300 0.030 0.000 0.687 2 H N 0.540 119.630 119.070 0.033 0.000 2.379 2 H HA 0.365 4.921 4.556 0.000 0.000 0.229 2 H C 0.344 175.708 175.328 0.060 0.000 1.423 2 H CA -0.414 55.662 56.048 0.046 0.000 1.375 2 H CB 0.931 30.729 29.762 0.059 0.000 1.592 2 H HN 0.335 nan 8.280 nan 0.000 0.507 3 K N 0.612 121.053 120.400 0.068 0.000 2.000 3 K HA -0.178 4.142 4.320 0.000 0.000 0.218 3 K C 1.378 178.021 176.600 0.072 0.000 1.053 3 K CA 2.056 58.360 56.287 0.029 0.000 0.946 3 K CB -0.001 32.492 32.500 -0.011 0.000 0.723 3 K HN 0.373 nan 8.250 nan 0.000 0.446 4 I N 0.398 121.007 120.570 0.064 0.000 2.113 4 I HA -0.282 3.888 4.170 0.000 0.000 0.238 4 I C 2.359 178.536 176.117 0.100 0.000 1.070 4 I CA 0.803 62.143 61.300 0.067 0.000 1.332 4 I CB -0.385 37.641 38.000 0.044 0.000 1.044 4 I HN 0.127 nan 8.210 nan 0.000 0.402 5 L N 0.664 121.960 121.223 0.123 0.000 1.997 5 L HA -0.326 4.014 4.340 0.000 0.000 0.216 5 L C 2.774 179.717 176.870 0.122 0.000 1.074 5 L CA 2.145 57.055 54.840 0.117 0.000 0.763 5 L CB -1.031 41.117 42.059 0.148 0.000 0.890 5 L HN 0.341 nan 8.230 nan 0.000 0.434 6 H N 0.169 119.274 119.070 0.059 0.000 2.289 6 H HA -0.245 4.311 4.556 0.000 0.000 0.296 6 H C 2.438 177.780 175.328 0.024 0.000 1.091 6 H CA 2.363 58.432 56.048 0.035 0.000 1.274 6 H CB -0.144 29.646 29.762 0.046 0.000 1.364 6 H HN 0.377 nan 8.280 nan 0.000 0.490 7 R N 0.120 120.802 120.500 0.303 0.000 2.096 7 R HA -0.143 4.197 4.340 0.000 0.000 0.240 7 R C 2.860 179.223 176.300 0.106 0.000 1.139 7 R CA 1.788 58.005 56.100 0.195 0.000 0.952 7 R CB -0.272 30.090 30.300 0.103 0.000 0.854 7 R HN 0.343 nan 8.270 nan 0.000 0.436 8 L N 0.497 121.763 121.223 0.071 0.000 2.046 8 L HA -0.200 4.140 4.340 0.000 0.000 0.208 8 L C 2.427 179.303 176.870 0.010 0.000 1.077 8 L CA 1.088 55.949 54.840 0.035 0.000 0.747 8 L CB -0.352 41.724 42.059 0.028 0.000 0.896 8 L HN 0.282 nan 8.230 nan 0.000 0.432 9 L N -0.740 120.474 121.223 -0.015 0.000 2.261 9 L HA -0.260 4.080 4.340 0.000 0.000 0.216 9 L C 2.645 179.482 176.870 -0.056 0.000 1.114 9 L CA 1.150 55.952 54.840 -0.064 0.000 0.777 9 L CB -0.379 41.591 42.059 -0.149 0.000 0.910 9 L HN 0.403 nan 8.230 nan 0.000 0.440 10 Q N 0.404 120.191 119.800 -0.021 0.000 2.033 10 Q HA -0.108 4.232 4.340 0.000 0.000 0.196 10 Q C 0.067 176.069 176.000 0.004 0.000 0.970 10 Q CA 1.359 57.162 55.803 -0.000 0.000 0.828 10 Q CB 0.342 29.109 28.738 0.049 0.000 0.895 10 Q HN 0.570 nan 8.270 nan 0.000 0.440 11 E N -2.277 117.931 120.200 0.013 0.000 2.391 11 E HA 0.328 4.678 4.350 0.000 0.000 0.238 11 E C -0.767 175.841 176.600 0.013 0.000 1.153 11 E CA -0.065 56.341 56.400 0.009 0.000 0.530 11 E CB -0.407 29.298 29.700 0.007 0.000 1.038 11 E HN 0.234 nan 8.360 nan 0.000 0.416 12 G N 0.259 109.067 108.800 0.014 0.000 2.249 12 G HA2 0.495 4.455 3.960 0.000 0.000 0.252 12 G HA3 0.495 4.455 3.960 0.000 0.000 0.252 12 G C -0.153 174.757 174.900 0.017 0.000 1.697 12 G CA -0.229 44.879 45.100 0.014 0.000 0.916 12 G HN 0.780 nan 8.290 nan 0.000 0.725 13 S N 0.000 115.708 115.700 0.014 0.000 0.000 13 S HA 0.000 4.470 4.470 0.000 0.000 0.000 13 S CA 0.000 58.209 58.200 0.014 0.000 0.000 13 S CB 0.000 63.207 63.200 0.011 0.000 0.000 13 S HN 0.000 nan 8.310 nan 0.000 0.000