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 1uyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDcELcVNV AcTGcL 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 D N -0.318 120.082 120.400 -0.000 0.000 2.434 2 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 2 D C -1.050 175.250 176.300 -0.000 0.000 1.166 2 D CA 0.005 54.005 54.000 -0.000 0.000 0.830 2 D CB 0.164 40.964 40.800 -0.000 0.000 0.960 2 D HN -0.026 8.344 8.370 -0.000 0.000 0.497 3 D N -1.241 119.159 120.400 -0.000 0.000 2.593 3 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 3 D C -1.209 175.091 176.300 -0.000 0.000 1.257 3 D CA -0.392 53.608 54.000 -0.000 0.000 0.828 3 D CB -0.508 40.292 40.800 -0.000 0.000 1.049 3 D HN -0.309 7.952 8.370 -0.000 0.109 0.490 4 c N -1.558 117.042 118.600 -0.000 0.000 4.114 4 c HA -0.386 4.184 4.570 -0.000 0.000 0.300 4 c C -0.477 173.613 174.090 -0.000 0.000 1.423 4 c CA 0.503 56.832 56.329 -0.000 0.000 2.034 4 c CB -2.002 40.508 42.510 -0.000 0.000 1.299 4 c HN 0.266 8.428 8.230 -0.000 0.068 0.727 5 E N -1.450 118.750 120.200 -0.000 0.000 2.403 5 E HA -0.050 4.300 4.350 -0.000 0.000 0.188 5 E C -0.650 175.950 176.600 -0.000 0.000 1.056 5 E CA 0.881 57.281 56.400 -0.000 0.000 0.892 5 E CB 0.273 29.973 29.700 -0.000 0.000 1.049 5 E HN 0.376 8.732 8.360 -0.000 0.004 0.465 6 L N -2.071 119.152 121.223 -0.000 0.000 3.083 6 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 6 L C -0.847 176.023 176.870 -0.000 0.000 1.307 6 L CA -0.387 54.453 54.840 -0.000 0.000 0.897 6 L CB -0.062 41.997 42.059 -0.000 0.000 1.306 6 L HN -0.389 7.730 8.230 -0.000 0.111 0.569 7 c N -0.596 118.004 118.600 -0.000 0.000 2.656 7 c HA 0.192 4.762 4.570 -0.000 0.000 0.404 7 c C -0.193 173.897 174.090 -0.000 0.000 1.423 7 c CA -1.122 55.207 56.329 -0.000 0.000 1.784 7 c CB 3.262 45.772 42.510 -0.000 0.000 2.093 7 c HN -0.117 8.113 8.230 -0.000 0.000 0.492 8 V N 2.337 122.251 119.914 -0.000 0.000 3.415 8 V HA -0.031 4.089 4.120 -0.000 0.000 0.325 8 V C -1.519 174.575 176.094 -0.000 0.000 1.313 8 V CA 0.847 63.147 62.300 -0.000 0.000 1.228 8 V CB -1.244 30.579 31.823 -0.000 0.000 1.131 8 V HN 0.548 8.738 8.190 -0.000 0.000 0.433 9 N N -2.134 116.566 118.700 -0.000 0.000 3.587 9 N HA -0.044 4.696 4.740 -0.000 0.000 0.368 9 N C -1.853 173.657 175.510 -0.000 0.000 1.440 9 N CA -0.164 52.886 53.050 -0.000 0.000 0.808 9 N CB 1.014 39.501 38.487 -0.000 0.000 2.556 9 N HN -0.523 7.740 8.380 -0.000 0.117 0.490 10 V N -6.096 113.818 119.914 -0.000 0.000 2.724 10 V HA 0.382 4.502 4.120 -0.000 0.000 0.341 10 V C -1.782 174.312 176.094 -0.000 0.000 1.254 10 V CA -1.342 60.958 62.300 -0.000 0.000 1.261 10 V CB -1.800 30.023 31.823 -0.000 0.000 1.445 10 V HN 0.173 8.363 8.190 -0.000 0.000 0.652 11 A N 0.809 123.629 122.820 -0.000 0.000 2.515 11 A HA 0.102 4.422 4.320 -0.000 0.000 0.253 11 A C -0.132 177.452 177.584 -0.000 0.000 0.863 11 A CA 0.174 52.211 52.037 -0.000 0.000 1.124 11 A CB 0.437 19.437 19.000 -0.000 0.000 1.214 11 A HN -0.252 8.106 8.150 -0.000 -0.208 0.470 12 c N -2.072 116.528 118.600 -0.000 0.000 4.184 12 c HA -0.307 4.263 4.570 -0.000 0.000 0.295 12 c C -0.786 173.304 174.090 -0.000 0.000 1.477 12 c CA 0.480 56.809 56.329 -0.000 0.000 2.037 12 c CB -2.167 40.343 42.510 -0.000 0.000 1.282 12 c HN 0.304 8.534 8.230 -0.000 0.000 0.783 13 T N -1.099 113.455 114.554 -0.000 0.000 2.912 13 T HA 0.078 4.428 4.350 -0.000 0.000 0.326 13 T C -0.208 174.492 174.700 -0.000 0.000 1.080 13 T CA -1.188 60.912 62.100 -0.000 0.000 1.000 13 T CB 0.080 68.948 68.868 -0.000 0.000 1.008 13 T HN -0.691 7.501 8.240 -0.000 0.049 0.473 14 G N 4.578 113.378 108.800 -0.000 0.000 2.327 14 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.159 14 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.159 14 G C -0.477 174.423 174.900 -0.000 0.000 1.056 14 G CA -0.349 44.751 45.100 -0.000 0.000 0.751 14 G HN 0.152 8.442 8.290 -0.000 0.000 0.488 15 c N 0.398 118.998 118.600 -0.000 0.000 2.218 15 c HA 0.044 4.614 4.570 -0.000 0.000 0.353 15 c C 0.407 174.497 174.090 -0.000 0.000 1.070 15 c CA -0.760 55.569 56.329 -0.000 0.000 1.497 15 c CB -2.864 39.646 42.510 -0.000 0.000 1.951 15 c HN 0.090 8.320 8.230 -0.000 0.000 0.493 16 L N 0.000 121.223 121.223 -0.000 0.000 2.949 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 16 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 16 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 16 L HN 0.000 8.230 8.230 -0.000 0.000 0.502