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 1u0i_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIAALKEKIA ALKEKIAALK E 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 I N 0.492 121.062 120.570 -0.000 0.000 2.315 2 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 2 I C 0.915 177.032 176.117 -0.000 0.000 1.117 2 I CA 2.076 63.376 61.300 -0.000 0.000 1.404 2 I CB -0.109 37.891 38.000 -0.000 0.000 1.071 2 I HN 0.102 8.312 8.210 -0.000 0.000 0.419 3 A N 0.665 123.485 122.820 -0.000 0.000 2.015 3 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 3 A C 1.958 179.542 177.584 -0.000 0.000 1.163 3 A CA 2.784 54.821 52.037 -0.000 0.000 0.646 3 A CB -1.462 17.538 19.000 -0.000 0.000 0.806 3 A HN 0.199 8.342 8.150 -0.000 0.007 0.448 4 A N -0.339 122.481 122.820 -0.000 0.000 1.859 4 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 4 A C 2.133 179.717 177.584 -0.000 0.000 1.198 4 A CA 2.931 54.968 52.037 -0.000 0.000 0.629 4 A CB -0.686 18.314 19.000 -0.000 0.000 0.830 4 A HN 0.038 8.055 8.150 -0.000 0.133 0.446 5 L N -2.524 118.699 121.223 -0.000 0.000 2.056 5 L HA -0.285 4.055 4.340 -0.000 0.000 0.207 5 L C 2.183 179.053 176.870 -0.000 0.000 1.078 5 L CA 2.628 57.468 54.840 -0.000 0.000 0.749 5 L CB -1.346 40.713 42.059 -0.000 0.000 0.901 5 L HN -0.648 7.582 8.230 -0.000 0.000 0.433 6 K N -0.695 119.705 120.400 -0.000 0.000 2.218 6 K HA -0.430 3.890 4.320 -0.000 0.000 0.205 6 K C 2.796 179.396 176.600 -0.000 0.000 1.046 6 K CA 3.502 59.789 56.287 -0.000 0.000 0.933 6 K CB -0.318 32.182 32.500 -0.000 0.000 0.728 6 K HN 0.091 8.341 8.250 -0.000 0.000 0.454 7 E N -1.038 119.162 120.200 -0.000 0.000 2.051 7 E HA -0.232 4.118 4.350 -0.000 0.000 0.189 7 E C 2.092 178.692 176.600 -0.000 0.000 0.979 7 E CA 2.740 59.140 56.400 -0.000 0.000 0.803 7 E CB -0.002 29.698 29.700 -0.000 0.000 0.761 7 E HN -0.111 8.018 8.360 -0.000 0.230 0.451 8 K N -0.401 119.999 120.400 -0.000 0.000 2.020 8 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 8 K C 2.734 179.334 176.600 -0.000 0.000 1.050 8 K CA 3.492 59.779 56.287 -0.000 0.000 0.929 8 K CB 0.082 32.582 32.500 -0.000 0.000 0.714 8 K HN -0.608 7.571 8.250 -0.000 0.071 0.443 9 I N -5.517 115.053 120.570 -0.000 0.000 2.361 9 I HA -0.360 3.810 4.170 -0.000 0.000 0.251 9 I C 1.298 177.415 176.117 -0.000 0.000 1.133 9 I CA 3.394 64.694 61.300 -0.000 0.000 1.413 9 I CB -0.547 37.453 38.000 -0.000 0.000 1.073 9 I HN 0.333 8.543 8.210 -0.000 0.000 0.424 10 A N -1.375 121.445 122.820 -0.000 0.000 2.015 10 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 10 A C 1.494 179.078 177.584 -0.000 0.000 1.163 10 A CA 2.675 54.712 52.037 -0.000 0.000 0.646 10 A CB -1.091 17.909 19.000 -0.000 0.000 0.806 10 A HN -0.218 7.797 8.150 -0.000 0.135 0.448 11 A N -0.790 122.030 122.820 -0.000 0.000 1.878 11 A HA -0.130 4.190 4.320 -0.000 0.000 0.213 11 A C 1.904 179.488 177.584 -0.000 0.000 1.192 11 A CA 2.532 54.569 52.037 -0.000 0.000 0.619 11 A CB -0.400 18.600 19.000 -0.000 0.000 0.837 11 A HN -0.335 7.647 8.150 -0.000 0.167 0.446 12 L N -2.510 118.713 121.223 -0.000 0.000 2.201 12 L HA -0.420 3.920 4.340 -0.000 0.000 0.212 12 L C 2.048 178.918 176.870 -0.000 0.000 1.105 12 L CA 2.750 57.590 54.840 -0.000 0.000 0.775 12 L CB -0.745 41.314 42.059 -0.000 0.000 0.913 12 L HN 0.002 8.232 8.230 -0.000 0.000 0.440 13 K N -0.411 119.989 120.400 -0.000 0.000 2.097 13 K HA -0.332 3.988 4.320 -0.000 0.000 0.205 13 K C 2.220 178.820 176.600 -0.000 0.000 1.050 13 K CA 3.617 59.904 56.287 -0.000 0.000 0.938 13 K CB -0.221 32.279 32.500 -0.000 0.000 0.718 13 K HN 0.337 8.382 8.250 -0.000 0.205 0.442 14 E N -1.461 118.739 120.200 -0.000 0.000 2.170 14 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 14 E C 2.175 178.775 176.600 -0.000 0.000 0.981 14 E CA 2.611 59.011 56.400 -0.000 0.000 0.830 14 E CB -0.122 29.578 29.700 -0.000 0.000 0.775 14 E HN -0.656 7.589 8.360 -0.000 0.115 0.470 15 K N -0.027 120.373 120.400 -0.000 0.000 2.001 15 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 15 K C 2.600 179.200 176.600 -0.000 0.000 1.048 15 K CA 3.564 59.851 56.287 -0.000 0.000 0.932 15 K CB 0.196 32.696 32.500 -0.000 0.000 0.715 15 K HN -0.067 7.987 8.250 -0.000 0.195 0.437 16 I N -4.610 115.960 120.570 -0.000 0.000 2.286 16 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 16 I C 1.390 177.507 176.117 -0.000 0.000 1.115 16 I CA 3.417 64.717 61.300 -0.000 0.000 1.392 16 I CB -0.646 37.354 38.000 -0.000 0.000 1.065 16 I HN 0.098 8.308 8.210 -0.000 0.000 0.418 17 A N -1.458 121.362 122.820 -0.000 0.000 2.019 17 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 17 A C 1.536 179.120 177.584 -0.000 0.000 1.164 17 A CA 2.928 54.965 52.037 -0.000 0.000 0.644 17 A CB -1.277 17.724 19.000 -0.000 0.000 0.805 17 A HN -0.223 7.844 8.150 -0.000 0.084 0.449 18 A N -0.553 122.267 122.820 -0.000 0.000 1.840 18 A HA -0.261 4.059 4.320 -0.000 0.000 0.214 18 A C 2.303 179.887 177.584 -0.000 0.000 1.198 18 A CA 2.384 54.421 52.037 -0.000 0.000 0.608 18 A CB -0.412 18.588 19.000 -0.000 0.000 0.839 18 A HN -0.610 7.396 8.150 -0.000 0.144 0.443 19 L N -3.040 118.183 121.223 -0.000 0.000 2.127 19 L HA -0.450 3.890 4.340 -0.000 0.000 0.211 19 L C 1.963 178.833 176.870 -0.000 0.000 1.089 19 L CA 2.626 57.466 54.840 -0.000 0.000 0.757 19 L CB -0.464 41.596 42.059 -0.000 0.000 0.899 19 L HN -0.352 7.878 8.230 -0.000 0.000 0.434 20 K N -2.655 117.745 120.400 -0.000 0.000 2.020 20 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 20 K C 0.468 177.068 176.600 -0.000 0.000 1.050 20 K CA 2.074 58.361 56.287 -0.000 0.000 0.929 20 K CB 0.150 32.650 32.500 -0.000 0.000 0.714 20 K HN -0.103 7.945 8.250 -0.000 0.202 0.443 21 E N 0.000 120.200 120.200 -0.000 0.000 2.725 21 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 21 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 21 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 21 E HN 0.000 8.282 8.360 -0.000 0.078 0.440