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 1mxl_18_I DATA FIRST_RESID 1 DATA SEQUENCE RISADAMMQA LLGARAK 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 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 I N 3.078 123.648 120.570 -0.000 0.000 2.325 2 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 2 I C -0.117 176.000 176.117 -0.000 0.000 1.019 2 I CA 0.142 61.442 61.300 -0.000 0.000 1.302 2 I CB 0.769 38.769 38.000 -0.000 0.000 1.401 2 I HN 0.350 8.560 8.210 -0.000 0.000 0.485 3 S N 8.429 124.129 115.700 -0.000 0.000 2.310 3 S HA -0.073 4.397 4.470 -0.000 0.000 0.176 3 S C -0.392 174.208 174.600 -0.000 0.000 1.002 3 S CA 0.917 59.117 58.200 -0.000 0.000 1.105 3 S CB 0.212 63.412 63.200 -0.000 0.000 0.852 3 S HN 0.772 9.082 8.310 -0.000 0.000 0.475 4 A N -2.555 120.265 122.820 -0.000 0.000 1.790 4 A HA -0.072 4.248 4.320 -0.000 0.000 0.174 4 A C -0.430 177.154 177.584 -0.000 0.000 2.050 4 A CA 0.285 52.322 52.037 -0.000 0.000 1.622 4 A CB -0.256 18.744 19.000 -0.000 0.000 1.619 4 A HN -0.114 8.036 8.150 -0.000 0.000 0.280 5 D N -0.283 120.117 120.400 -0.000 0.000 2.137 5 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 5 D C 1.476 177.776 176.300 -0.000 0.000 0.970 5 D CA 3.360 57.359 54.000 -0.000 0.000 0.837 5 D CB 0.268 41.068 40.800 -0.000 0.000 0.981 5 D HN 0.413 8.783 8.370 -0.000 0.000 0.475 6 A N -0.856 121.964 122.820 -0.000 0.000 1.930 6 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 6 A C 1.737 179.321 177.584 -0.000 0.000 1.175 6 A CA 2.910 54.947 52.037 -0.000 0.000 0.627 6 A CB -0.700 18.300 19.000 -0.000 0.000 0.815 6 A HN 0.078 8.228 8.150 -0.000 0.000 0.443 7 M N -1.546 118.054 119.600 -0.000 0.000 2.086 7 M HA -0.362 4.118 4.480 -0.000 0.000 0.261 7 M C 1.863 178.163 176.300 -0.000 0.000 1.067 7 M CA 3.338 58.638 55.300 -0.000 0.000 1.116 7 M CB -0.001 32.599 32.600 -0.000 0.000 1.348 7 M HN -0.497 7.793 8.290 -0.000 0.000 0.407 8 M N -2.548 117.052 119.600 -0.000 0.000 2.202 8 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 8 M C 1.682 177.982 176.300 -0.000 0.000 1.063 8 M CA 3.057 58.357 55.300 -0.000 0.000 1.097 8 M CB -0.110 32.489 32.600 -0.000 0.000 1.382 8 M HN -0.732 7.558 8.290 -0.000 0.000 0.413 9 Q N -2.541 117.259 119.800 -0.000 0.000 2.354 9 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 9 Q C 1.062 177.062 176.000 -0.000 0.000 0.933 9 Q CA 1.805 57.608 55.803 -0.000 0.000 0.901 9 Q CB 0.204 28.942 28.738 -0.000 0.000 1.007 9 Q HN -0.585 7.561 8.270 -0.000 0.124 0.495 10 A N -0.786 122.034 122.820 -0.000 0.000 1.850 10 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 10 A C -0.429 177.155 177.584 -0.000 0.000 1.208 10 A CA 2.070 54.107 52.037 -0.000 0.000 0.609 10 A CB 0.898 19.898 19.000 -0.000 0.000 0.860 10 A HN -0.164 7.835 8.150 -0.000 0.151 0.448 11 L N -7.882 113.341 121.223 -0.000 0.000 2.251 11 L HA 0.543 4.883 4.340 -0.000 0.000 0.244 11 L C -1.269 175.601 176.870 -0.000 0.000 1.095 11 L CA -1.515 53.325 54.840 -0.000 0.000 0.910 11 L CB 1.033 43.092 42.059 -0.000 0.000 1.516 11 L HN -0.117 8.113 8.230 -0.000 0.000 0.429 12 L N -5.761 115.462 121.223 -0.000 0.000 3.601 12 L HA -0.383 3.957 4.340 -0.000 0.000 0.543 12 L C -0.877 175.993 176.870 -0.000 0.000 1.014 12 L CA 0.936 55.776 54.840 -0.000 0.000 0.982 12 L CB -1.675 40.384 42.059 -0.000 0.000 0.949 12 L HN 0.322 8.552 8.230 -0.000 0.000 0.673 13 G N -0.874 107.926 108.800 -0.000 0.000 2.588 13 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 13 G HA3 -0.176 3.844 3.960 -0.000 -0.060 0.239 13 G C -1.141 173.759 174.900 -0.000 0.000 1.275 13 G CA -0.844 44.256 45.100 -0.000 0.000 1.181 13 G HN -0.307 7.983 8.290 -0.000 0.000 0.595 14 A N 3.492 126.312 122.820 -0.000 0.000 1.836 14 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 14 A C -0.323 177.261 177.584 -0.000 0.000 1.243 14 A CA 1.761 53.798 52.037 -0.000 0.000 0.620 14 A CB 0.513 19.513 19.000 -0.000 0.000 0.889 14 A HN 0.204 8.354 8.150 -0.000 0.000 0.463 15 R N -3.443 117.057 120.500 -0.000 0.000 2.799 15 R HA 0.181 4.521 4.340 -0.000 0.000 0.270 15 R C -1.481 174.819 176.300 -0.000 0.000 1.010 15 R CA -0.426 55.674 56.100 -0.000 0.000 0.916 15 R CB 1.816 32.116 30.300 -0.000 0.000 1.228 15 R HN -0.172 8.098 8.270 -0.000 0.000 0.469 16 A N 1.146 123.966 122.820 -0.000 0.000 2.839 16 A HA 0.227 4.547 4.320 -0.000 0.000 0.303 16 A C -0.147 177.437 177.584 -0.000 0.000 1.181 16 A CA 0.257 52.294 52.037 -0.000 0.000 0.808 16 A CB 0.424 19.424 19.000 -0.000 0.000 1.391 16 A HN 0.383 8.533 8.150 -0.000 0.000 0.433 17 K N 0.000 120.400 120.400 -0.000 0.000 0.000 17 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 17 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 17 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 17 K HN 0.000 8.250 8.250 -0.000 0.000 0.000