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 1nil_1_A DATA FIRST_RESID 128 DATA SEQUENCE KcTSDQDEQF IPKGcSK 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 128 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 128 K C 0.000 176.598 176.600 -0.003 0.000 0.988 128 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 128 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 129 c N -0.315 118.284 118.600 -0.003 0.000 2.587 129 c HA 0.011 4.577 4.570 -0.006 0.000 0.282 129 c C 0.489 174.577 174.090 -0.004 0.000 1.277 129 c CA 0.683 57.009 56.329 -0.005 0.000 1.702 129 c CB 0.156 42.664 42.510 -0.004 0.000 2.113 129 c HN 0.432 8.660 8.230 -0.003 0.000 0.490 130 T N -2.815 111.737 114.554 -0.003 0.000 2.733 130 T HA 0.039 4.388 4.350 -0.001 0.000 0.294 130 T C -0.568 174.132 174.700 -0.001 0.000 0.956 130 T CA -0.457 61.642 62.100 -0.001 0.000 0.987 130 T CB 0.628 69.495 68.868 -0.001 0.000 0.920 130 T HN -0.522 7.717 8.240 -0.002 0.000 0.470 131 S N 6.022 121.722 115.700 0.000 0.000 2.294 131 S HA -0.123 4.347 4.470 0.000 0.000 0.203 131 S C 0.014 174.614 174.600 0.001 0.000 1.022 131 S CA 2.277 60.478 58.200 0.001 0.000 0.955 131 S CB 0.470 63.670 63.200 0.001 0.000 0.943 131 S HN 0.608 8.919 8.310 0.000 0.000 0.472 132 D N -1.383 119.018 120.400 0.001 0.000 2.845 132 D HA 0.086 4.726 4.640 0.001 0.000 0.272 132 D C -0.951 175.350 176.300 0.001 0.000 1.275 132 D CA 1.052 55.053 54.000 0.001 0.000 1.029 132 D CB 1.055 41.856 40.800 0.001 0.000 1.131 132 D HN -0.332 8.039 8.370 0.002 0.000 0.423 133 Q N -0.327 119.474 119.800 0.001 0.000 3.258 133 Q HA 0.191 4.532 4.340 0.001 0.000 0.214 133 Q C -2.326 173.676 176.000 0.002 0.000 0.873 133 Q CA -0.232 55.572 55.803 0.001 0.000 0.752 133 Q CB 1.232 29.971 28.738 0.001 0.000 1.396 133 Q HN -0.398 7.873 8.270 0.002 0.000 0.463 134 D N 5.295 125.696 120.400 0.003 0.000 2.434 134 D HA 0.226 4.869 4.640 0.005 0.000 0.275 134 D C -0.682 175.619 176.300 0.003 0.000 1.172 134 D CA -0.685 53.317 54.000 0.004 0.000 0.916 134 D CB 0.532 41.336 40.800 0.007 0.000 1.041 134 D HN 0.256 8.627 8.370 0.002 0.000 0.501 135 E N 1.682 121.883 120.200 0.002 0.000 2.028 135 E HA -0.199 4.152 4.350 0.000 0.000 0.190 135 E C 0.868 177.469 176.600 0.002 0.000 0.984 135 E CA 2.583 58.984 56.400 0.001 0.000 0.800 135 E CB 0.011 29.711 29.700 0.001 0.000 0.758 135 E HN 0.372 8.734 8.360 0.002 0.000 0.448 136 Q N -1.900 117.902 119.800 0.003 0.000 2.369 136 Q HA -0.161 4.181 4.340 0.003 0.000 0.206 136 Q C -0.397 175.607 176.000 0.007 0.000 0.963 136 Q CA 0.805 56.610 55.803 0.004 0.000 0.894 136 Q CB 0.563 29.304 28.738 0.004 0.000 0.965 136 Q HN 0.149 8.421 8.270 0.003 0.000 0.475 137 F N 0.445 120.395 119.950 -0.000 0.000 2.444 137 F HA 0.125 4.652 4.527 -0.000 0.000 0.342 137 F C -2.357 173.443 175.800 -0.000 0.000 1.121 137 F CA -1.413 56.587 58.000 -0.000 0.000 0.997 137 F CB 1.514 40.514 39.000 -0.000 0.000 1.130 137 F HN -0.784 7.463 8.300 0.009 0.057 0.454 138 I N 2.644 123.194 120.570 -0.034 0.000 2.433 138 I HA 0.579 4.732 4.170 -0.029 0.000 0.292 138 I C -1.902 174.187 176.117 -0.047 0.000 1.001 138 I CA -4.596 56.684 61.300 -0.032 0.000 1.119 138 I CB 1.407 39.398 38.000 -0.013 0.000 1.289 138 I HN -0.080 8.119 8.210 -0.019 0.000 0.438 139 P HA 0.069 4.477 4.420 -0.020 0.000 0.277 139 P C -0.893 176.402 177.300 -0.007 0.000 1.271 139 P CA -1.149 61.939 63.100 -0.019 0.000 0.795 139 P CB 0.931 32.625 31.700 -0.009 0.000 1.101 140 K N -0.013 120.386 120.400 -0.002 0.000 2.336 140 K HA -0.309 4.010 4.320 -0.001 0.000 0.290 140 K C 0.360 176.960 176.600 -0.001 0.000 1.067 140 K CA 1.554 57.841 56.287 -0.001 0.000 0.962 140 K CB -0.587 31.914 32.500 0.001 0.000 1.008 140 K HN 0.187 8.437 8.250 0.000 0.000 0.467 141 G N 3.996 112.796 108.800 -0.002 0.000 2.205 141 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.180 141 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.180 141 G C -0.468 174.431 174.900 -0.002 0.000 1.004 141 G CA -0.494 44.605 45.100 -0.001 0.000 0.670 141 G HN 0.293 8.582 8.290 -0.002 0.000 0.496 142 c N 1.783 120.381 118.600 -0.003 0.000 2.610 142 c HA -0.091 4.478 4.570 -0.003 0.000 0.285 142 c C 0.168 174.257 174.090 -0.002 0.000 1.267 142 c CA 1.134 57.461 56.329 -0.003 0.000 1.716 142 c CB -0.077 42.430 42.510 -0.005 0.000 2.117 142 c HN -0.442 7.786 8.230 -0.004 0.000 0.481 143 S N 0.241 115.940 115.700 -0.002 0.000 2.512 143 S HA 0.193 4.662 4.470 -0.002 0.000 0.291 143 S C -0.912 173.687 174.600 -0.001 0.000 1.151 143 S CA -0.602 57.597 58.200 -0.002 0.000 1.120 143 S CB -1.216 61.983 63.200 -0.002 0.000 1.029 143 S HN 0.145 8.453 8.310 -0.003 0.000 0.485 144 K N 0.000 120.399 120.400 -0.001 0.000 0.000 144 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 144 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 144 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 144 K HN 0.000 8.219 8.250 -0.001 0.030 0.000