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_C DATA FIRST_RESID -3 DATA SEQUENCE SLTERHKILH RLLQEG 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.635 174.600 0.058 0.000 1.055 -3 S CA 0.000 58.217 58.200 0.028 0.000 1.107 -3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 -2 L N 2.877 124.127 121.223 0.046 0.000 2.375 -2 L HA 0.632 4.972 4.340 0.000 0.000 0.276 -2 L C 1.048 177.955 176.870 0.060 0.000 1.162 -2 L CA 1.006 55.870 54.840 0.041 0.000 0.991 -2 L CB 0.460 42.497 42.059 -0.037 0.000 1.315 -2 L HN 1.063 nan 8.230 nan 0.000 0.431 -1 T N -1.147 113.474 114.554 0.110 0.000 3.583 -1 T HA -0.026 4.324 4.350 0.000 0.000 0.294 -1 T C 1.200 175.898 174.700 -0.005 0.000 0.891 -1 T CA 0.497 62.646 62.100 0.082 0.000 0.906 -1 T CB -0.377 68.483 68.868 -0.012 0.000 1.118 -1 T HN 0.253 nan 8.240 nan 0.000 0.763 0 E N 1.293 121.497 120.200 0.005 0.000 2.086 0 E HA 0.171 4.521 4.350 0.000 0.000 0.190 0 E C 2.140 178.755 176.600 0.024 0.000 0.975 0 E CA 1.259 57.650 56.400 -0.015 0.000 0.813 0 E CB -0.453 29.235 29.700 -0.020 0.000 0.768 0 E HN 0.676 nan 8.360 nan 0.000 0.457 1 R N -0.511 120.040 120.500 0.085 0.000 2.237 1 R HA -0.002 4.338 4.340 0.000 0.000 0.219 1 R C 0.188 176.399 176.300 -0.148 0.000 1.080 1 R CA 1.168 57.285 56.100 0.027 0.000 0.995 1 R CB -0.064 30.317 30.300 0.135 0.000 0.875 1 R HN 0.489 nan 8.270 nan 0.000 0.462 2 H N -0.902 118.177 119.070 0.016 0.000 2.439 2 H HA 0.224 4.780 4.556 0.000 0.000 0.230 2 H C 0.087 175.449 175.328 0.056 0.000 1.420 2 H CA -0.534 55.535 56.048 0.035 0.000 1.305 2 H CB 0.580 30.370 29.762 0.046 0.000 1.667 2 H HN -0.052 nan 8.280 nan 0.000 0.515 3 K N 0.569 121.021 120.400 0.085 0.000 2.001 3 K HA -0.141 4.179 4.320 0.000 0.000 0.214 3 K C 1.388 178.056 176.600 0.113 0.000 1.050 3 K CA 1.648 57.982 56.287 0.078 0.000 0.934 3 K CB 0.015 32.528 32.500 0.022 0.000 0.718 3 K HN 0.363 nan 8.250 nan 0.000 0.443 4 I N 1.065 121.681 120.570 0.076 0.000 2.208 4 I HA -0.285 3.885 4.170 0.000 0.000 0.245 4 I C 2.526 178.695 176.117 0.087 0.000 1.097 4 I CA 0.773 62.114 61.300 0.069 0.000 1.363 4 I CB -0.335 37.690 38.000 0.043 0.000 1.051 4 I HN 0.095 nan 8.210 nan 0.000 0.413 5 L N 0.639 121.930 121.223 0.113 0.000 2.012 5 L HA -0.286 4.054 4.340 0.000 0.000 0.210 5 L C 2.630 179.554 176.870 0.090 0.000 1.073 5 L CA 2.093 56.994 54.840 0.102 0.000 0.748 5 L CB -0.865 41.280 42.059 0.142 0.000 0.891 5 L HN 0.241 nan 8.230 nan 0.000 0.431 6 H N -0.679 118.423 119.070 0.053 0.000 2.353 6 H HA -0.210 4.346 4.556 0.000 0.000 0.298 6 H C 2.493 177.834 175.328 0.022 0.000 1.103 6 H CA 2.220 58.288 56.048 0.033 0.000 1.293 6 H CB 0.001 29.786 29.762 0.038 0.000 1.372 6 H HN 0.249 nan 8.280 nan 0.000 0.501 7 R N 0.023 120.600 120.500 0.130 0.000 2.081 7 R HA -0.118 4.222 4.340 0.000 0.000 0.235 7 R C 2.303 178.605 176.300 0.003 0.000 1.131 7 R CA 1.571 57.714 56.100 0.071 0.000 0.960 7 R CB -0.263 30.081 30.300 0.074 0.000 0.856 7 R HN 0.395 nan 8.270 nan 0.000 0.436 8 L N 0.621 121.844 121.223 0.000 0.000 2.083 8 L HA -0.200 4.140 4.340 0.000 0.000 0.209 8 L C 2.292 179.136 176.870 -0.044 0.000 1.083 8 L CA 1.088 55.919 54.840 -0.014 0.000 0.752 8 L CB -0.287 41.769 42.059 -0.004 0.000 0.899 8 L HN 0.257 nan 8.230 nan 0.000 0.433 9 L N -1.016 120.155 121.223 -0.087 0.000 2.362 9 L HA -0.169 4.171 4.340 0.000 0.000 0.219 9 L C 2.289 179.087 176.870 -0.121 0.000 1.134 9 L CA 0.931 55.700 54.840 -0.119 0.000 0.807 9 L CB -0.260 41.688 42.059 -0.185 0.000 0.927 9 L HN 0.340 nan 8.230 nan 0.000 0.447 10 Q N -0.496 119.236 119.800 -0.113 0.000 2.352 10 Q HA -0.074 4.266 4.340 0.000 0.000 0.212 10 Q C 1.687 177.669 176.000 -0.030 0.000 0.888 10 Q CA 0.271 56.032 55.803 -0.071 0.000 0.934 10 Q CB 0.422 29.129 28.738 -0.051 0.000 1.093 10 Q HN 0.583 nan 8.270 nan 0.000 0.523 11 E N 0.495 120.681 120.200 -0.023 0.000 2.418 11 E HA -0.024 4.326 4.350 0.000 0.000 0.197 11 E C 0.893 177.486 176.600 -0.012 0.000 1.026 11 E CA 0.437 56.831 56.400 -0.010 0.000 0.862 11 E CB 0.014 29.711 29.700 -0.005 0.000 0.799 11 E HN 0.120 nan 8.360 nan 0.000 0.518 12 G N 0.000 108.788 108.800 -0.020 0.000 5.446 12 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 12 G HN 0.000 nan 8.290 nan 0.000 0.925