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 2xcn_1_C DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP K 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.180 109.980 108.800 -0.000 0.000 2.503 21 G HA2 0.264 4.224 3.960 -0.000 0.000 0.257 21 G HA3 0.264 4.224 3.960 -0.000 0.000 0.257 21 G C -0.458 174.442 174.900 -0.000 0.000 1.214 21 G CA -0.342 44.758 45.100 -0.000 0.000 0.839 21 G HN 0.423 8.713 8.290 -0.000 0.000 0.559 22 S N -0.759 114.941 115.700 -0.000 0.000 2.572 22 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 22 S C 0.738 175.338 174.600 -0.000 0.000 1.341 22 S CA -0.514 57.686 58.200 -0.000 0.000 1.043 22 S CB 0.987 64.187 63.200 -0.000 0.000 0.887 22 S HN 0.430 8.740 8.310 -0.000 0.000 0.516 23 V N 3.980 123.894 119.914 -0.000 0.000 2.715 23 V HA 0.209 4.329 4.120 -0.000 0.000 0.299 23 V C 0.047 176.141 176.094 -0.000 0.000 1.054 23 V CA 0.053 62.353 62.300 -0.000 0.000 1.077 23 V CB 1.192 33.015 31.823 -0.000 0.000 0.972 23 V HN 0.608 8.798 8.190 -0.000 0.000 0.484 24 V N 6.049 125.963 119.914 -0.000 0.000 2.588 24 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 24 V C -0.122 175.972 176.094 -0.000 0.000 1.042 24 V CA -0.630 61.670 62.300 -0.000 0.000 0.877 24 V CB 1.985 33.808 31.823 -0.000 0.000 0.996 24 V HN 0.652 8.842 8.190 -0.000 0.000 0.425 25 I N 4.878 125.448 120.570 -0.000 0.000 2.533 25 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 25 I C 0.974 177.091 176.117 -0.000 0.000 1.109 25 I CA 0.300 61.600 61.300 -0.000 0.000 1.412 25 I CB 1.220 39.220 38.000 -0.000 0.000 1.396 25 I HN 0.628 8.838 8.210 -0.000 0.000 0.543 26 V N 2.457 122.371 119.914 -0.000 0.000 3.502 26 V HA 0.664 4.784 4.120 -0.000 0.000 0.288 26 V C 0.479 176.573 176.094 -0.000 0.000 1.461 26 V CA 0.431 62.731 62.300 -0.000 0.000 1.029 26 V CB 0.080 31.903 31.823 -0.000 0.000 0.843 26 V HN 0.836 9.026 8.190 -0.000 0.000 0.438 27 G N 0.834 109.634 108.800 -0.000 0.000 2.495 27 G HA2 0.708 4.668 3.960 -0.000 0.000 0.294 27 G HA3 0.708 4.668 3.960 -0.000 0.000 0.294 27 G C -1.537 173.363 174.900 -0.000 0.000 1.397 27 G CA -0.731 44.369 45.100 -0.000 0.000 0.790 27 G HN 0.664 8.954 8.290 -0.000 0.000 0.486 28 R N -1.256 119.244 120.500 -0.000 0.000 2.707 28 R HA 0.782 5.122 4.340 -0.000 0.000 0.272 28 R C -1.449 174.851 176.300 -0.000 0.000 1.011 28 R CA -0.972 55.128 56.100 -0.000 0.000 0.893 28 R CB 1.916 32.216 30.300 -0.000 0.000 1.233 28 R HN 0.403 8.673 8.270 -0.000 0.000 0.464 29 I N 1.713 122.283 120.570 -0.000 0.000 2.433 29 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 29 I C -0.737 175.380 176.117 -0.000 0.000 1.001 29 I CA -1.326 59.974 61.300 -0.000 0.000 1.119 29 I CB 2.389 40.389 38.000 -0.000 0.000 1.289 29 I HN 0.321 8.531 8.210 -0.000 0.000 0.438 30 V N 7.185 127.099 119.914 -0.000 0.000 2.334 30 V HA 0.279 4.399 4.120 -0.000 0.000 0.281 30 V C 0.703 176.797 176.094 -0.000 0.000 1.016 30 V CA -0.354 61.947 62.300 -0.000 0.000 0.832 30 V CB 1.389 33.212 31.823 -0.000 0.000 0.999 30 V HN 0.684 8.874 8.190 -0.000 0.000 0.439 31 L N 3.049 124.272 121.223 -0.000 0.000 2.249 31 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 31 L C 2.423 179.293 176.870 -0.000 0.000 1.090 31 L CA 1.081 55.920 54.840 -0.000 0.000 0.802 31 L CB -0.187 41.872 42.059 -0.000 0.000 0.947 31 L HN 0.806 9.036 8.230 -0.000 0.000 0.453 32 S N 0.146 115.846 115.700 -0.000 0.000 2.547 32 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 32 S C 1.213 175.813 174.600 -0.000 0.000 0.980 32 S CA 0.190 58.390 58.200 -0.000 0.000 0.941 32 S CB -1.066 62.135 63.200 -0.000 0.000 0.763 32 S HN 0.294 8.604 8.310 -0.000 0.000 0.532 33 G N 1.623 110.423 108.800 -0.000 0.000 2.442 33 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 33 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 33 G C -0.438 174.462 174.900 -0.000 0.000 1.263 33 G CA -0.869 44.231 45.100 -0.000 0.000 0.846 33 G HN 0.648 8.938 8.290 -0.000 0.000 0.555 34 K N 1.709 122.109 120.400 -0.000 0.000 2.340 34 K HA 0.654 4.974 4.320 -0.000 0.000 0.244 34 K C -2.785 173.815 176.600 -0.000 0.000 0.973 34 K CA -1.791 54.496 56.287 -0.000 0.000 0.828 34 K CB 0.940 33.440 32.500 -0.000 0.000 1.226 34 K HN 0.200 8.450 8.250 -0.000 0.000 0.437 35 P HA 0.088 4.508 4.420 -0.000 0.000 0.263 35 P C -1.331 175.969 177.300 -0.000 0.000 1.175 35 P CA 0.020 63.120 63.100 -0.000 0.000 0.761 35 P CB 0.530 32.230 31.700 -0.000 0.000 0.794 36 A N 2.760 125.580 122.820 -0.000 0.000 2.539 36 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 36 A C -0.818 176.766 177.584 -0.000 0.000 1.073 36 A CA -0.711 51.326 52.037 -0.000 0.000 0.700 36 A CB 0.845 19.845 19.000 -0.000 0.000 1.296 36 A HN 0.429 8.579 8.150 -0.000 0.000 0.405 37 I N 1.931 122.501 120.570 -0.000 0.000 2.452 37 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 37 I C 0.170 176.287 176.117 -0.000 0.000 1.079 37 I CA 0.350 61.650 61.300 -0.000 0.000 1.387 37 I CB 0.563 38.563 38.000 -0.000 0.000 1.404 37 I HN 0.442 8.652 8.210 -0.000 0.000 0.522 38 I N 9.168 129.738 120.570 -0.000 0.000 2.664 38 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 38 I C -1.656 174.461 176.117 -0.000 0.000 1.154 38 I CA -1.305 59.995 61.300 -0.000 0.000 1.402 38 I CB -0.319 37.681 38.000 -0.000 0.000 1.395 38 I HN 0.396 8.606 8.210 -0.000 0.000 0.545 39 P HA 0.177 4.597 4.420 -0.000 0.000 0.269 39 P C -0.511 176.789 177.300 -0.000 0.000 1.215 39 P CA -0.336 62.764 63.100 -0.000 0.000 0.780 39 P CB 0.762 32.462 31.700 -0.000 0.000 0.898 40 K N 0.000 120.400 120.400 -0.000 0.000 2.780 40 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 40 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 40 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 40 K HN 0.000 8.250 8.250 -0.000 0.000 0.543