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 2l6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEAIPCSIPP EFLFGKPFVF 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 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 1 L C 0.000 176.868 176.870 -0.004 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 2 E N 3.380 123.577 120.200 -0.005 0.000 2.167 2 E HA 0.287 4.634 4.350 -0.005 0.000 0.284 2 E C -0.353 176.243 176.600 -0.006 0.000 1.016 2 E CA -0.412 55.985 56.400 -0.005 0.000 0.817 2 E CB 1.311 31.007 29.700 -0.005 0.000 1.080 2 E HN 0.236 8.593 8.360 -0.005 0.000 0.397 3 A N 4.867 127.683 122.820 -0.006 0.000 2.798 3 A HA 0.262 4.578 4.320 -0.008 0.000 0.316 3 A C -1.003 176.576 177.584 -0.008 0.000 1.506 3 A CA -0.018 52.014 52.037 -0.007 0.000 1.162 3 A CB -0.550 18.447 19.000 -0.006 0.000 1.138 3 A HN 0.453 8.600 8.150 -0.005 0.000 0.532 4 I N -0.114 120.449 120.570 -0.010 0.000 2.994 4 I HA 0.501 4.664 4.170 -0.012 0.000 0.306 4 I C -1.749 174.358 176.117 -0.016 0.000 1.195 4 I CA -2.559 58.733 61.300 -0.013 0.000 1.001 4 I CB 0.591 38.583 38.000 -0.012 0.000 1.244 4 I HN -0.387 7.817 8.210 -0.011 0.000 0.437 5 P HA 0.136 4.542 4.420 -0.022 0.000 0.274 5 P C -1.274 176.010 177.300 -0.028 0.000 1.264 5 P CA -0.061 63.024 63.100 -0.025 0.000 0.795 5 P CB 0.969 32.651 31.700 -0.030 0.000 1.064 6 C N -2.189 117.092 119.300 -0.032 0.000 2.994 6 C HA 0.233 4.673 4.460 -0.033 0.000 0.284 6 C C -0.285 174.677 174.990 -0.046 0.000 1.404 6 C CA 0.195 59.192 59.018 -0.035 0.000 1.775 6 C CB -0.355 27.368 27.740 -0.028 0.000 2.458 6 C HN 0.270 8.480 8.230 -0.033 0.000 0.593 7 S N -0.104 115.561 115.700 -0.058 0.000 2.568 7 S HA 0.162 4.579 4.470 -0.088 0.000 0.302 7 S C -1.106 173.438 174.600 -0.094 0.000 1.082 7 S CA -0.611 57.538 58.200 -0.084 0.000 1.009 7 S CB 1.023 64.166 63.200 -0.095 0.000 1.069 7 S HN -0.669 7.533 8.310 -0.051 0.077 0.500 8 I N 4.550 125.040 120.570 -0.133 0.000 2.428 8 I HA 0.182 4.287 4.170 -0.109 0.000 0.289 8 I C -1.771 174.286 176.117 -0.100 0.000 1.019 8 I CA -2.357 58.855 61.300 -0.146 0.000 1.351 8 I CB 0.456 38.297 38.000 -0.265 0.000 1.412 8 I HN 0.045 8.160 8.210 -0.159 0.000 0.513 9 P HA 0.239 4.664 4.420 0.008 0.000 0.273 9 P C -1.637 175.762 177.300 0.165 0.000 1.250 9 P CA -1.523 61.596 63.100 0.031 0.000 0.793 9 P CB -0.346 31.372 31.700 0.029 0.000 1.011 10 P HA -0.007 4.686 4.420 0.455 0.000 0.275 10 P C -0.822 176.590 177.300 0.187 0.000 1.270 10 P CA -0.061 63.185 63.100 0.244 0.000 0.791 10 P CB 0.358 32.120 31.700 0.103 0.000 1.089 11 E N -3.688 116.486 120.200 -0.044 0.000 2.484 11 E HA -0.252 3.960 4.350 -0.230 0.000 0.181 11 E C -1.776 174.804 176.600 -0.033 0.000 1.458 11 E CA 0.484 56.819 56.400 -0.109 0.000 0.667 11 E CB -0.974 28.705 29.700 -0.035 0.000 1.125 11 E HN 0.169 8.412 8.360 -0.195 0.000 0.384 12 F N -4.442 115.454 119.950 -0.090 0.000 2.574 12 F HA 0.395 4.772 4.527 -0.249 0.000 0.313 12 F C -0.562 175.133 175.800 -0.175 0.000 1.130 12 F CA -0.927 56.957 58.000 -0.194 0.000 0.936 12 F CB 1.290 40.157 39.000 -0.221 0.000 1.219 12 F HN -0.467 7.312 8.300 -0.868 0.000 0.445 13 L N 1.364 122.525 121.223 -0.102 0.000 2.017 13 L HA -0.142 4.199 4.340 0.001 0.000 0.208 13 L C 0.089 177.065 176.870 0.177 0.000 1.073 13 L CA 1.304 56.153 54.840 0.013 0.000 0.745 13 L CB -0.064 42.061 42.059 0.111 0.000 0.894 13 L HN 0.412 8.525 8.230 -0.195 0.000 0.432 14 F N -4.452 115.655 119.950 0.262 0.000 2.532 14 F HA 0.284 4.938 4.527 0.212 0.000 0.321 14 F C -0.810 175.141 175.800 0.252 0.000 1.089 14 F CA -1.034 57.101 58.000 0.226 0.000 0.926 14 F CB 1.616 40.690 39.000 0.124 0.000 1.168 14 F HN -0.690 7.193 8.300 -0.695 0.000 0.459 15 G N 1.769 110.789 108.800 0.368 0.000 2.194 15 G HA2 -0.205 3.836 3.960 0.135 0.000 0.178 15 G HA3 -0.205 3.628 3.960 -0.211 0.000 0.178 15 G C -1.655 173.380 174.900 0.226 0.000 2.173 15 G CA -0.542 44.640 45.100 0.136 0.000 1.042 15 G HN -0.045 8.480 8.290 0.392 0.000 0.588 16 K N 2.673 123.229 120.400 0.260 0.000 2.440 16 K HA 0.071 4.496 4.320 0.174 0.000 0.270 16 K C -0.596 176.123 176.600 0.198 0.000 0.980 16 K CA -1.146 55.289 56.287 0.247 0.000 0.953 16 K CB 0.313 33.038 32.500 0.375 0.000 0.925 16 K HN -0.139 8.273 8.250 0.270 0.000 0.497 17 P HA 0.045 4.612 4.420 0.244 0.000 0.249 17 P C -1.742 175.450 177.300 -0.180 0.000 1.737 17 P CA 0.225 63.311 63.100 -0.024 0.000 1.128 17 P CB -1.192 30.412 31.700 -0.160 0.000 1.942 18 F N 3.170 123.220 119.950 0.167 0.000 2.735 18 F HA 0.101 4.684 4.527 0.093 0.000 0.308 18 F C -0.193 175.644 175.800 0.063 0.000 1.112 18 F CA 0.105 58.161 58.000 0.094 0.000 1.235 18 F CB 1.436 40.462 39.000 0.043 0.000 1.027 18 F HN -0.374 8.077 8.300 0.336 0.050 0.528 19 V N -5.599 114.447 119.914 0.220 0.000 3.265 19 V HA 0.178 4.295 4.120 -0.005 0.000 0.346 19 V C -1.196 174.761 176.094 -0.228 0.000 1.447 19 V CA -1.181 61.101 62.300 -0.030 0.000 1.179 19 V CB -0.490 31.230 31.823 -0.172 0.000 1.103 19 V HN -0.441 7.903 8.190 0.369 0.068 0.530 20 F N 0.000 119.968 119.950 0.029 0.000 0.000 20 F HA 0.000 4.543 4.527 0.027 0.000 0.000 20 F CA 0.000 58.013 58.000 0.021 0.000 0.000 20 F CB 0.000 39.010 39.000 0.017 0.000 0.000 20 F HN 0.000 8.490 8.300 0.316 0.000 0.000