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 1l4x_1_E DATA FIRST_RESID 1 DATA SEQUENCE DELERAIREL AARIK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 E N 0.774 120.974 120.200 -0.000 0.000 2.110 2 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 2 E C 2.095 178.695 176.600 -0.000 0.000 0.988 2 E CA 0.677 57.077 56.400 -0.000 0.000 0.804 2 E CB -0.030 29.670 29.700 -0.000 0.000 0.745 2 E HN 0.353 8.713 8.360 -0.000 0.000 0.458 3 L N 1.485 122.708 121.223 -0.000 0.000 2.109 3 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 3 L C 1.839 178.709 176.870 -0.000 0.000 1.086 3 L CA 1.672 56.511 54.840 -0.000 0.000 0.760 3 L CB -0.280 41.779 42.059 -0.000 0.000 0.910 3 L HN -0.014 8.216 8.230 -0.000 0.000 0.437 4 E N -0.542 119.658 120.200 -0.000 0.000 2.072 4 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 4 E C 2.246 178.846 176.600 -0.000 0.000 0.985 4 E CA 1.069 57.469 56.400 -0.000 0.000 0.801 4 E CB -0.227 29.473 29.700 -0.000 0.000 0.750 4 E HN 0.434 8.794 8.360 -0.000 0.000 0.452 5 R N 0.814 121.314 120.500 -0.000 0.000 2.081 5 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 5 R C 2.194 178.494 176.300 -0.000 0.000 1.131 5 R CA 1.302 57.402 56.100 -0.000 0.000 0.960 5 R CB -0.157 30.143 30.300 -0.000 0.000 0.856 5 R HN 0.142 8.412 8.270 -0.000 0.000 0.436 6 A N 1.067 123.887 122.820 -0.000 0.000 1.898 6 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 6 A C 2.146 179.730 177.584 -0.000 0.000 1.181 6 A CA 1.174 53.211 52.037 -0.000 0.000 0.620 6 A CB -0.391 18.609 19.000 -0.000 0.000 0.819 6 A HN 0.348 8.498 8.150 -0.000 0.000 0.442 7 I N -1.037 119.533 120.570 -0.000 0.000 2.315 7 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 7 I C 2.675 178.792 176.117 -0.000 0.000 1.117 7 I CA 1.525 62.825 61.300 -0.000 0.000 1.404 7 I CB -0.278 37.722 38.000 -0.000 0.000 1.071 7 I HN 0.355 8.565 8.210 -0.000 0.000 0.419 8 R N 1.210 121.710 120.500 -0.000 0.000 2.096 8 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 8 R C 2.058 178.358 176.300 -0.000 0.000 1.127 8 R CA 1.511 57.611 56.100 -0.000 0.000 0.968 8 R CB -0.021 30.279 30.300 -0.000 0.000 0.861 8 R HN 0.403 8.673 8.270 -0.000 0.000 0.440 9 E N 0.187 120.387 120.200 -0.000 0.000 2.107 9 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 9 E C 2.017 178.617 176.600 -0.000 0.000 0.982 9 E CA 1.087 57.487 56.400 -0.000 0.000 0.809 9 E CB 0.005 29.704 29.700 -0.000 0.000 0.756 9 E HN 0.355 8.715 8.360 -0.000 0.000 0.459 10 L N 0.530 121.753 121.223 -0.000 0.000 2.109 10 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 10 L C 2.545 179.415 176.870 -0.000 0.000 1.086 10 L CA 0.805 55.645 54.840 -0.000 0.000 0.760 10 L CB -0.369 41.690 42.059 -0.000 0.000 0.910 10 L HN 0.128 8.358 8.230 -0.000 0.000 0.437 11 A N 0.184 123.004 122.820 -0.000 0.000 1.898 11 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 11 A C 2.547 180.131 177.584 -0.000 0.000 1.181 11 A CA 1.601 53.638 52.037 -0.000 0.000 0.620 11 A CB -0.692 18.308 19.000 -0.000 0.000 0.819 11 A HN 0.365 8.515 8.150 -0.000 0.000 0.442 12 A N -0.234 122.586 122.820 -0.000 0.000 1.933 12 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 12 A C 2.174 179.758 177.584 -0.000 0.000 1.175 12 A CA 2.124 54.161 52.037 -0.000 0.000 0.628 12 A CB -0.437 18.563 19.000 -0.000 0.000 0.814 12 A HN 0.474 8.624 8.150 -0.000 0.000 0.444 13 R N 0.190 120.690 120.500 -0.000 0.000 2.081 13 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 13 R C 1.786 178.086 176.300 -0.000 0.000 1.131 13 R CA 1.815 57.915 56.100 -0.000 0.000 0.960 13 R CB -0.635 29.665 30.300 -0.000 0.000 0.856 13 R HN 0.564 8.834 8.270 -0.000 0.000 0.436 14 I N 0.512 121.082 120.570 -0.000 0.000 2.202 14 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 14 I C 1.694 177.811 176.117 -0.000 0.000 1.091 14 I CA 0.842 62.142 61.300 -0.000 0.000 1.368 14 I CB -0.401 37.599 38.000 -0.000 0.000 1.058 14 I HN 0.186 8.396 8.210 -0.000 0.000 0.410 15 K N 0.000 120.400 120.400 -0.000 0.000 0.000 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 15 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 15 K HN 0.000 8.250 8.250 -0.000 0.000 0.000