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 2p59_1_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP A 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 1.445 110.245 108.800 -0.000 0.000 2.554 21 G HA2 0.163 4.123 3.960 -0.000 0.000 0.238 21 G HA3 0.163 4.123 3.960 -0.000 0.000 0.238 21 G C -0.367 174.533 174.900 -0.000 0.000 1.259 21 G CA -0.302 44.798 45.100 -0.000 0.000 0.843 21 G HN 0.452 8.742 8.290 -0.000 0.000 0.582 22 S N -0.885 114.815 115.700 -0.000 0.000 2.585 22 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 22 S C 0.604 175.204 174.600 -0.000 0.000 1.339 22 S CA -0.621 57.579 58.200 -0.000 0.000 1.028 22 S CB 1.403 64.603 63.200 -0.000 0.000 0.906 22 S HN 0.469 8.779 8.310 -0.000 0.000 0.528 23 V N 3.442 123.356 119.914 -0.000 0.000 2.529 23 V HA 0.114 4.234 4.120 -0.000 0.000 0.292 23 V C 0.167 176.261 176.094 -0.000 0.000 1.028 23 V CA -0.026 62.274 62.300 -0.000 0.000 1.074 23 V CB 0.445 32.269 31.823 -0.000 0.000 0.958 23 V HN 0.592 8.782 8.190 -0.000 0.000 0.481 24 V N 6.645 126.559 119.914 -0.000 0.000 2.581 24 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 24 V C 0.147 176.241 176.094 -0.000 0.000 1.041 24 V CA -0.654 61.646 62.300 -0.000 0.000 0.907 24 V CB 2.028 33.851 31.823 -0.000 0.000 0.994 24 V HN 0.638 8.828 8.190 -0.000 0.000 0.442 25 I N 4.721 125.291 120.570 -0.000 0.000 2.416 25 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 25 I C 0.746 176.863 176.117 -0.000 0.000 1.051 25 I CA 0.121 61.421 61.300 -0.000 0.000 1.375 25 I CB 1.359 39.359 38.000 -0.000 0.000 1.407 25 I HN 0.589 8.799 8.210 -0.000 0.000 0.516 26 V N 2.334 122.248 119.914 -0.000 0.000 3.252 26 V HA 0.712 4.832 4.120 -0.000 0.000 0.320 26 V C 0.282 176.376 176.094 -0.000 0.000 1.459 26 V CA 0.186 62.486 62.300 -0.000 0.000 1.095 26 V CB -0.032 31.791 31.823 -0.000 0.000 0.997 26 V HN 0.914 9.104 8.190 -0.000 0.000 0.469 27 G N 0.858 109.658 108.800 -0.000 0.000 2.322 27 G HA2 0.622 4.582 3.960 -0.000 0.000 0.295 27 G HA3 0.622 4.582 3.960 -0.000 0.000 0.295 27 G C -1.349 173.551 174.900 -0.000 0.000 1.369 27 G CA -0.513 44.587 45.100 -0.000 0.000 0.821 27 G HN 0.782 9.072 8.290 -0.000 0.000 0.536 28 R N -1.440 119.060 120.500 -0.000 0.000 2.781 28 R HA 0.858 5.198 4.340 -0.000 0.000 0.269 28 R C -1.474 174.826 176.300 -0.000 0.000 1.025 28 R CA -1.085 55.015 56.100 -0.000 0.000 0.914 28 R CB 1.700 32.000 30.300 -0.000 0.000 1.236 28 R HN 0.480 8.750 8.270 -0.000 0.000 0.465 29 I N 1.429 121.999 120.570 -0.000 0.000 2.499 29 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 29 I C -1.029 175.088 176.117 -0.000 0.000 1.048 29 I CA -1.294 60.006 61.300 -0.000 0.000 1.062 29 I CB 2.588 40.588 38.000 -0.000 0.000 1.238 29 I HN 0.318 8.528 8.210 -0.000 0.000 0.426 30 V N 7.013 126.927 119.914 -0.000 0.000 2.334 30 V HA 0.284 4.404 4.120 -0.000 0.000 0.281 30 V C 0.837 176.931 176.094 -0.000 0.000 1.016 30 V CA -0.293 62.007 62.300 -0.000 0.000 0.832 30 V CB 1.510 33.333 31.823 -0.000 0.000 0.999 30 V HN 0.673 8.863 8.190 -0.000 0.000 0.439 31 L N 3.142 124.365 121.223 -0.000 0.000 2.162 31 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 31 L C 2.314 179.184 176.870 -0.000 0.000 1.086 31 L CA 1.229 56.069 54.840 -0.000 0.000 0.778 31 L CB -0.275 41.783 42.059 -0.000 0.000 0.928 31 L HN 0.806 9.036 8.230 -0.000 0.000 0.446 32 S N 0.088 115.788 115.700 -0.000 0.000 2.660 32 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 32 S C 1.080 175.680 174.600 -0.000 0.000 0.966 32 S CA -0.027 58.173 58.200 -0.000 0.000 0.940 32 S CB -1.020 62.180 63.200 -0.000 0.000 0.773 32 S HN 0.291 8.601 8.310 -0.000 0.000 0.535 33 G N 0.739 109.539 108.800 -0.000 0.000 2.442 33 G HA2 0.497 4.457 3.960 -0.000 0.000 0.249 33 G HA3 0.497 4.457 3.960 -0.000 0.000 0.249 33 G C -0.327 174.573 174.900 -0.000 0.000 1.263 33 G CA -0.286 44.814 45.100 -0.000 0.000 0.846 33 G HN 0.727 9.017 8.290 -0.000 0.000 0.555 34 K N 2.430 122.830 120.400 -0.000 0.000 2.208 34 K HA 0.771 5.091 4.320 -0.000 0.000 0.247 34 K C -2.216 174.384 176.600 -0.000 0.000 0.953 34 K CA -1.551 54.736 56.287 -0.000 0.000 0.837 34 K CB 0.353 32.853 32.500 -0.000 0.000 1.131 34 K HN 0.616 8.866 8.250 -0.000 0.000 0.431 35 P HA 0.388 4.808 4.420 -0.000 0.000 0.264 35 P C -0.811 176.489 177.300 -0.000 0.000 1.183 35 P CA 0.009 63.109 63.100 -0.000 0.000 0.763 35 P CB 0.916 32.616 31.700 -0.000 0.000 0.807 36 A N 2.906 125.726 122.820 -0.000 0.000 2.454 36 A HA 0.618 4.938 4.320 -0.000 0.000 0.302 36 A C -0.500 177.084 177.584 -0.000 0.000 1.079 36 A CA -0.875 51.162 52.037 -0.000 0.000 0.731 36 A CB 1.040 20.040 19.000 -0.000 0.000 1.299 36 A HN 0.505 8.655 8.150 -0.000 0.000 0.413 37 I N 2.203 122.773 120.570 -0.000 0.000 2.452 37 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 37 I C -0.132 175.985 176.117 -0.000 0.000 1.079 37 I CA 0.131 61.431 61.300 -0.000 0.000 1.387 37 I CB 0.497 38.497 38.000 -0.000 0.000 1.404 37 I HN 0.443 8.653 8.210 -0.000 0.000 0.522 38 I N 8.578 129.148 120.570 -0.000 0.000 2.598 38 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 38 I C -1.726 174.391 176.117 -0.000 0.000 1.140 38 I CA -1.378 59.922 61.300 -0.000 0.000 1.420 38 I CB -0.175 37.825 38.000 -0.000 0.000 1.387 38 I HN 0.339 8.549 8.210 -0.000 0.000 0.553 39 P HA 0.184 4.604 4.420 -0.000 0.000 0.271 39 P C -0.307 176.993 177.300 -0.000 0.000 1.216 39 P CA -0.208 62.892 63.100 -0.000 0.000 0.771 39 P CB 0.755 32.455 31.700 -0.000 0.000 0.864 40 A N 0.000 122.820 122.820 -0.000 0.000 2.254 40 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 40 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 40 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 40 A HN 0.000 8.150 8.150 -0.000 0.000 0.486