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 1zmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE cYcRIPAcIA GERRYXTcIY QGRLWAFcc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 173.499 174.090 -0.985 0.000 1.270 1 c CA 0.000 55.962 56.329 -0.611 0.000 1.963 1 c CB 0.000 42.280 42.510 -0.384 0.000 2.134 2 Y N -0.606 119.669 120.300 -0.041 0.000 2.562 2 Y HA 0.603 5.154 4.550 0.001 0.000 0.345 2 Y C -0.098 175.859 175.900 0.095 0.000 1.045 2 Y CA -0.830 57.283 58.100 0.020 0.000 1.028 2 Y CB 1.162 39.626 38.460 0.006 0.000 1.297 2 Y HN 0.758 nan 8.280 nan 0.000 0.463 3 c N 2.854 121.593 118.600 0.231 0.000 2.295 3 c HA 0.750 5.320 4.570 0.001 0.000 0.331 3 c C -0.131 174.170 174.090 0.351 0.000 1.280 3 c CA -0.914 55.552 56.329 0.228 0.000 1.746 3 c CB -0.274 42.191 42.510 -0.076 0.000 2.328 3 c HN 0.694 nan 8.230 nan 0.000 0.521 4 R N 2.680 123.479 120.500 0.498 0.000 2.744 4 R HA 0.774 5.115 4.340 0.001 0.000 0.279 4 R C -1.441 175.106 176.300 0.411 0.000 0.977 4 R CA -0.617 55.765 56.100 0.470 0.000 0.906 4 R CB 1.994 32.443 30.300 0.249 0.000 1.197 4 R HN 0.611 nan 8.270 nan 0.000 0.463 5 I N 2.623 123.331 120.570 0.231 0.000 2.498 5 I HA 0.303 4.473 4.170 0.001 0.000 0.290 5 I C -1.299 174.815 176.117 -0.004 0.000 1.032 5 I CA -1.679 59.603 61.300 -0.030 0.000 1.073 5 I CB 2.682 40.458 38.000 -0.373 0.000 1.251 5 I HN 0.588 nan 8.210 nan 0.000 0.426 6 P HA 0.384 nan 4.420 nan 0.000 0.261 6 P C -0.322 176.986 177.300 0.014 0.000 1.268 6 P CA 0.216 63.301 63.100 -0.026 0.000 0.833 6 P CB 0.840 32.522 31.700 -0.031 0.000 1.231 7 A N -0.930 121.915 122.820 0.042 0.000 2.601 7 A HA 0.490 4.811 4.320 0.001 0.000 0.291 7 A C -0.560 177.062 177.584 0.063 0.000 1.075 7 A CA -0.594 51.472 52.037 0.048 0.000 0.671 7 A CB 0.427 19.441 19.000 0.023 0.000 1.277 7 A HN 0.096 nan 8.150 nan 0.000 0.417 8 c N 1.053 119.687 118.600 0.056 0.000 2.745 8 c HA 0.380 4.951 4.570 0.001 0.000 0.387 8 c C 0.710 174.819 174.090 0.030 0.000 1.312 8 c CA -0.393 55.966 56.329 0.051 0.000 2.204 8 c CB -0.712 41.816 42.510 0.029 0.000 2.686 8 c HN 0.528 nan 8.230 nan 0.000 0.705 9 I N 1.937 122.522 120.570 0.026 0.000 2.532 9 I HA 0.275 4.446 4.170 0.001 0.000 0.292 9 I C 0.954 177.074 176.117 0.006 0.000 1.014 9 I CA -0.239 61.068 61.300 0.010 0.000 1.340 9 I CB 0.078 38.077 38.000 -0.002 0.000 1.422 9 I HN 0.819 nan 8.210 nan 0.000 0.528 10 A N 4.008 126.829 122.820 0.001 0.000 2.567 10 A HA 0.399 4.720 4.320 0.001 0.000 0.240 10 A C 1.243 178.828 177.584 0.002 0.000 1.053 10 A CA 0.854 52.890 52.037 -0.001 0.000 0.755 10 A CB -0.468 18.530 19.000 -0.002 0.000 0.978 10 A HN 1.366 nan 8.150 nan 0.000 0.507 11 G N 1.814 110.615 108.800 0.001 0.000 2.284 11 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 11 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 11 G C 0.133 175.040 174.900 0.013 0.000 1.009 11 G CA 0.332 45.436 45.100 0.007 0.000 0.625 11 G HN 0.839 nan 8.290 nan 0.000 0.501 12 E N 0.474 120.682 120.200 0.013 0.000 2.314 12 E HA 0.669 5.020 4.350 0.001 0.000 0.262 12 E C 0.059 176.649 176.600 -0.018 0.000 1.093 12 E CA -0.679 55.733 56.400 0.020 0.000 0.908 12 E CB 0.721 30.444 29.700 0.037 0.000 1.091 12 E HN 0.075 nan 8.360 nan 0.000 0.425 13 R N 1.511 121.986 120.500 -0.041 0.000 2.494 13 R HA 0.291 4.631 4.340 0.001 0.000 0.305 13 R C -0.555 175.606 176.300 -0.232 0.000 0.959 13 R CA -0.812 55.176 56.100 -0.187 0.000 0.864 13 R CB 1.548 31.639 30.300 -0.348 0.000 1.159 13 R HN 0.459 nan 8.270 nan 0.000 0.446 14 R N 2.903 123.277 120.500 -0.211 0.000 2.296 14 R HA 0.142 4.482 4.340 0.001 0.000 0.323 14 R C -0.681 175.491 176.300 -0.213 0.000 1.067 14 R CA 0.217 56.242 56.100 -0.125 0.000 0.946 14 R CB 0.194 30.471 30.300 -0.039 0.000 0.991 14 R HN 0.416 nan 8.270 nan 0.000 0.448 18 c N 1.970 120.713 118.600 0.238 0.000 2.614 18 c HA 0.850 5.421 4.570 0.001 0.000 0.320 18 c C -0.117 174.153 174.090 0.301 0.000 1.200 18 c CA -1.006 55.424 56.329 0.169 0.000 1.700 18 c CB 0.470 43.030 42.510 0.084 0.000 2.275 18 c HN 0.933 nan 8.230 nan 0.000 0.492 19 I N 2.183 122.878 120.570 0.208 0.000 2.389 19 I HA 0.495 4.665 4.170 0.001 0.000 0.288 19 I C -1.048 175.247 176.117 0.297 0.000 0.999 19 I CA -0.275 61.190 61.300 0.275 0.000 1.129 19 I CB 1.275 39.369 38.000 0.156 0.000 1.288 19 I HN 0.697 nan 8.210 nan 0.000 0.444 20 Y N 5.468 125.921 120.300 0.255 0.000 2.424 20 Y HA 0.178 4.728 4.550 0.001 0.000 0.323 20 Y C -0.259 175.839 175.900 0.331 0.000 1.174 20 Y CA -0.998 57.187 58.100 0.142 0.000 1.060 20 Y CB 1.294 39.638 38.460 -0.193 0.000 1.314 20 Y HN 0.678 nan 8.280 nan 0.000 0.439 21 Q N 4.364 123.918 119.800 -0.409 0.000 2.475 21 Q HA -0.225 4.115 4.340 0.001 0.000 0.280 21 Q C 0.957 176.916 176.000 -0.069 0.000 1.234 21 Q CA 1.497 57.087 55.803 -0.354 0.000 0.873 21 Q CB -1.548 26.855 28.738 -0.558 0.000 1.256 21 Q HN 1.715 nan 8.270 nan 0.000 0.475 22 G N -0.297 108.508 108.800 0.008 0.000 2.153 22 G HA2 -0.343 3.617 3.960 0.001 0.000 0.252 22 G HA3 -0.343 3.617 3.960 0.001 0.000 0.252 22 G C 0.028 174.947 174.900 0.031 0.000 0.994 22 G CA 0.793 45.906 45.100 0.022 0.000 0.698 22 G HN 0.366 nan 8.290 nan 0.000 0.521 23 R N -1.281 119.277 120.500 0.095 0.000 2.854 23 R HA 0.737 5.078 4.340 0.001 0.000 0.271 23 R C -0.269 176.082 176.300 0.085 0.000 0.994 23 R CA -1.018 55.075 56.100 -0.011 0.000 0.945 23 R CB 1.451 31.617 30.300 -0.224 0.000 1.194 23 R HN 0.122 nan 8.270 nan 0.000 0.476 24 L N 1.778 122.968 121.223 -0.056 0.000 2.282 24 L HA 0.454 4.795 4.340 0.001 0.000 0.288 24 L C -1.077 175.759 176.870 -0.057 0.000 1.033 24 L CA -0.403 54.475 54.840 0.063 0.000 0.807 24 L CB 0.668 42.750 42.059 0.038 0.000 1.209 24 L HN 0.401 nan 8.230 nan 0.000 0.423 25 W N 1.596 122.954 121.300 0.096 0.000 2.706 25 W HA 0.698 5.358 4.660 0.001 0.000 0.346 25 W C -0.093 176.500 176.519 0.124 0.000 1.071 25 W CA -0.780 56.633 57.345 0.113 0.000 1.206 25 W CB 1.496 31.044 29.460 0.146 0.000 1.413 25 W HN 0.419 nan 8.180 nan 0.000 0.542 26 A N 2.405 125.430 122.820 0.341 0.000 2.409 26 A HA 0.435 4.756 4.320 0.001 0.000 0.262 26 A C -1.266 176.528 177.584 0.350 0.000 1.113 26 A CA -0.289 51.912 52.037 0.273 0.000 0.790 26 A CB -0.144 18.962 19.000 0.177 0.000 1.046 26 A HN 0.518 nan 8.150 nan 0.000 0.496 27 F N 3.688 123.737 119.950 0.166 0.000 2.404 27 F HA 0.505 5.033 4.527 0.001 0.000 0.358 27 F C -0.380 175.522 175.800 0.169 0.000 1.120 27 F CA -1.354 56.733 58.000 0.145 0.000 1.144 27 F CB 0.418 39.487 39.000 0.116 0.000 1.133 27 F HN 0.506 nan 8.300 nan 0.000 0.495 28 c N 5.577 124.010 118.600 -0.278 0.000 2.408 28 c HA 0.748 5.319 4.570 0.001 0.000 0.321 28 c C -0.319 173.622 174.090 -0.248 0.000 1.245 28 c CA -0.915 55.319 56.329 -0.158 0.000 1.523 28 c CB -0.152 42.383 42.510 0.041 0.000 2.178 28 c HN 0.975 nan 8.230 nan 0.000 0.488 29 c N 0.000 118.550 118.600 -0.083 0.000 0.000 29 c HA 0.000 4.571 4.570 0.001 0.000 0.000 29 c CA 0.000 56.291 56.329 -0.062 0.000 0.000 29 c CB 0.000 42.400 42.510 -0.184 0.000 0.000 29 c HN 0.000 nan 8.230 nan 0.000 0.000