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 1jky_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLARRKPVLP ALTINP 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 4.360 125.583 121.223 -0.000 0.000 2.363 2 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 2 L C -1.496 175.374 176.870 -0.000 0.000 1.494 2 L CA 0.185 55.025 54.840 -0.000 0.000 0.704 2 L CB 0.410 42.468 42.059 -0.000 0.000 0.916 2 L HN 0.905 9.135 8.230 -0.000 0.000 0.527 3 A N 0.282 123.102 122.820 -0.000 0.000 2.504 3 A HA 0.951 5.271 4.320 -0.000 0.000 0.285 3 A C 0.053 177.637 177.584 -0.000 0.000 1.261 3 A CA -0.320 51.717 52.037 -0.000 0.000 0.741 3 A CB 2.309 21.309 19.000 -0.000 0.000 1.327 3 A HN 0.343 8.493 8.150 -0.000 0.000 0.441 4 R N -1.581 118.919 120.500 -0.000 0.000 3.892 4 R HA 0.064 4.404 4.340 -0.000 0.000 0.051 4 R C 0.942 177.242 176.300 -0.000 0.000 0.775 4 R CA 1.282 57.382 56.100 -0.000 0.000 2.306 4 R CB -0.498 29.802 30.300 -0.000 0.000 1.401 4 R HN 1.275 9.545 8.270 -0.000 0.000 0.457 5 R N 0.854 121.354 120.500 -0.000 0.000 4.010 5 R HA -0.225 4.115 4.340 -0.000 0.000 0.409 5 R C -0.613 175.687 176.300 -0.000 0.000 1.120 5 R CA 2.327 58.427 56.100 -0.000 0.000 1.244 5 R CB -1.322 28.978 30.300 -0.000 0.000 1.799 5 R HN 0.068 8.338 8.270 -0.000 0.000 0.559 6 K N -0.201 120.199 120.400 -0.000 0.000 3.253 6 K HA 0.387 4.707 4.320 -0.000 0.000 0.174 6 K C -1.845 174.755 176.600 -0.000 0.000 1.071 6 K CA -1.137 55.150 56.287 -0.000 0.000 0.836 6 K CB 0.952 33.452 32.500 -0.000 0.000 0.922 6 K HN 0.113 8.363 8.250 -0.000 0.000 0.565 7 P HA -0.027 4.393 4.420 -0.000 0.000 0.220 7 P C -0.099 177.201 177.300 -0.000 0.000 1.144 7 P CA 1.352 64.451 63.100 -0.000 0.000 0.800 7 P CB 0.133 31.833 31.700 -0.000 0.000 0.772 8 V N -4.028 115.886 119.914 -0.000 0.000 2.887 8 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 8 V C -2.023 174.071 176.094 -0.000 0.000 1.944 8 V CA -0.961 61.339 62.300 -0.000 0.000 0.893 8 V CB 0.097 31.920 31.823 -0.000 0.000 1.329 8 V HN -0.186 8.004 8.190 -0.000 0.000 0.393 9 L N 0.027 121.250 121.223 -0.000 0.000 2.630 9 L HA 0.945 5.285 4.340 -0.000 0.000 0.258 9 L C -1.655 175.215 176.870 -0.000 0.000 1.072 9 L CA -0.902 53.938 54.840 -0.000 0.000 0.885 9 L CB 0.726 42.785 42.059 -0.000 0.000 1.502 9 L HN 0.991 9.221 8.230 -0.000 0.000 0.406 10 P HA 0.451 4.871 4.420 -0.000 0.000 0.303 10 P C -0.530 176.770 177.300 -0.000 0.000 1.403 10 P CA 1.010 64.109 63.100 -0.000 0.000 0.887 10 P CB 0.271 31.971 31.700 -0.000 0.000 1.583 11 A N -3.495 119.325 122.820 -0.000 0.000 3.542 11 A HA 0.200 4.520 4.320 -0.000 0.000 0.182 11 A C 0.573 178.157 177.584 -0.000 0.000 1.305 11 A CA 0.541 52.578 52.037 -0.000 0.000 1.229 11 A CB -0.683 18.317 19.000 -0.000 0.000 0.907 11 A HN 0.463 8.613 8.150 -0.000 0.000 0.426 12 L N -1.927 119.296 121.223 -0.000 0.000 1.090 12 L HA 0.057 4.397 4.340 -0.000 0.000 0.503 12 L C 0.705 177.575 176.870 -0.000 0.000 0.793 12 L CA 1.387 56.227 54.840 -0.000 0.000 1.914 12 L CB -0.355 41.704 42.059 -0.000 0.000 1.309 12 L HN 1.012 9.242 8.230 -0.000 0.000 0.396 13 T N -1.337 113.217 114.554 -0.000 0.000 7.990 13 T HA -0.301 4.050 4.350 -0.000 0.000 0.305 13 T C 1.573 176.273 174.700 -0.000 0.000 2.080 13 T CA 2.189 64.289 62.100 -0.000 0.000 3.423 13 T CB -1.808 67.060 68.868 -0.000 0.000 1.630 13 T HN 1.610 9.850 8.240 -0.000 0.000 0.911 14 I N -0.707 119.863 120.570 -0.000 0.000 3.832 14 I HA -0.373 3.797 4.170 -0.000 0.000 0.153 14 I C 0.434 176.550 176.117 -0.000 0.000 0.360 14 I CA 2.625 63.925 61.300 -0.000 0.000 1.243 14 I CB -2.178 35.822 38.000 -0.000 0.000 1.088 14 I HN 0.782 8.992 8.210 -0.000 0.000 0.223 15 N N 0.163 118.863 118.700 -0.000 0.000 2.545 15 N HA 0.708 5.448 4.740 -0.000 0.000 0.289 15 N C -1.958 173.552 175.510 -0.000 0.000 1.279 15 N CA -0.581 52.469 53.050 -0.000 0.000 0.824 15 N CB 0.749 39.236 38.487 -0.000 0.000 1.395 15 N HN 0.600 8.980 8.380 -0.000 0.000 0.526 16 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 16 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 16 P CB 0.000 31.700 31.700 -0.000 0.000 0.726