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 1xda_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.846 175.800 0.076 0.000 0.967 1 F CA 0.000 58.032 58.000 0.053 0.000 1.383 1 F CB 0.000 39.033 39.000 0.056 0.000 1.145 2 V N 4.119 124.309 119.914 0.461 0.000 2.343 2 V HA -0.300 3.829 4.120 0.016 0.000 0.247 2 V C 2.054 178.215 176.094 0.110 0.000 1.051 2 V CA 2.608 65.051 62.300 0.239 0.000 1.036 2 V CB -0.566 31.362 31.823 0.175 0.000 0.654 2 V HN 0.778 nan 8.190 nan 0.000 0.451 3 N N -0.667 118.025 118.700 -0.013 0.000 2.223 3 N HA -0.241 4.508 4.740 0.016 0.000 0.185 3 N C 1.985 177.177 175.510 -0.531 0.000 1.016 3 N CA 1.025 53.890 53.050 -0.308 0.000 0.863 3 N CB -0.011 38.305 38.487 -0.285 0.000 0.983 3 N HN 0.568 nan 8.380 nan 0.000 0.429 4 Q N -0.303 118.988 119.800 -0.848 0.000 2.119 4 Q HA -0.239 4.111 4.340 0.016 0.000 0.201 4 Q C 2.000 177.924 176.000 -0.127 0.000 0.972 4 Q CA 1.166 56.706 55.803 -0.439 0.000 0.847 4 Q CB -0.127 28.423 28.738 -0.314 0.000 0.903 4 Q HN 0.556 nan 8.270 nan 0.000 0.433 5 H N 0.458 119.473 119.070 -0.092 0.000 2.353 5 H HA -0.117 4.447 4.556 0.013 0.000 0.300 5 H C 2.016 177.324 175.328 -0.034 0.000 1.090 5 H CA 1.609 57.646 56.048 -0.019 0.000 1.327 5 H CB 0.010 29.779 29.762 0.013 0.000 1.383 5 H HN 0.294 nan 8.280 nan 0.000 0.508 6 L N -0.188 121.020 121.223 -0.025 0.000 2.017 6 L HA -0.215 4.134 4.340 0.016 0.000 0.208 6 L C 3.292 180.158 176.870 -0.008 0.000 1.073 6 L CA 1.242 56.074 54.840 -0.013 0.000 0.745 6 L CB -0.840 41.250 42.059 0.052 0.000 0.894 6 L HN 0.378 nan 8.230 nan 0.000 0.432 7 C N 0.771 120.033 119.300 -0.062 0.000 2.413 7 C HA -0.127 4.342 4.460 0.016 0.000 0.276 7 C C 2.898 177.858 174.990 -0.050 0.000 1.248 7 C CA 1.051 60.043 59.018 -0.042 0.000 1.742 7 C CB -1.297 26.383 27.740 -0.100 0.000 2.017 7 C HN 0.654 nan 8.230 nan 0.000 0.481 8 G N -0.756 107.972 108.800 -0.121 0.000 2.422 8 G HA2 -0.204 3.765 3.960 0.016 0.000 0.218 8 G HA3 -0.204 3.765 3.960 0.016 0.000 0.218 8 G C 1.914 176.611 174.900 -0.339 0.000 1.146 8 G CA 1.208 46.207 45.100 -0.169 0.000 0.769 8 G HN 0.620 nan 8.290 nan 0.000 0.547 9 S N -0.130 115.363 115.700 -0.346 0.000 2.356 9 S HA -0.173 4.307 4.470 0.016 0.000 0.223 9 S C 2.167 176.555 174.600 -0.352 0.000 1.032 9 S CA 1.475 59.445 58.200 -0.383 0.000 1.005 9 S CB -0.522 62.444 63.200 -0.390 0.000 0.867 9 S HN 0.574 nan 8.310 nan 0.000 0.449 10 H N 0.652 119.607 119.070 -0.193 0.000 2.428 10 H HA 0.088 4.654 4.556 0.017 0.000 0.296 10 H C 2.181 177.409 175.328 -0.166 0.000 1.062 10 H CA 1.343 57.300 56.048 -0.152 0.000 1.350 10 H CB -0.232 29.460 29.762 -0.117 0.000 1.403 10 H HN 0.380 nan 8.280 nan 0.000 0.533 11 L N -0.022 121.155 121.223 -0.076 0.000 2.056 11 L HA -0.141 4.209 4.340 0.016 0.000 0.207 11 L C 2.624 179.343 176.870 -0.252 0.000 1.078 11 L CA 0.637 55.403 54.840 -0.123 0.000 0.749 11 L CB -0.281 41.741 42.059 -0.062 0.000 0.901 11 L HN 0.053 nan 8.230 nan 0.000 0.433 12 V N 0.438 120.142 119.914 -0.350 0.000 2.427 12 V HA -0.265 3.864 4.120 0.016 0.000 0.248 12 V C 2.528 178.421 176.094 -0.335 0.000 1.051 12 V CA 2.041 64.090 62.300 -0.419 0.000 1.048 12 V CB -0.502 31.095 31.823 -0.377 0.000 0.666 12 V HN 0.627 nan 8.190 nan 0.000 0.456 13 E N 0.935 120.999 120.200 -0.228 0.000 2.152 13 E HA -0.162 4.197 4.350 0.016 0.000 0.192 13 E C 2.106 178.656 176.600 -0.084 0.000 0.983 13 E CA 1.329 57.649 56.400 -0.134 0.000 0.818 13 E CB -0.280 29.340 29.700 -0.133 0.000 0.758 13 E HN 0.499 nan 8.360 nan 0.000 0.467 14 A N 1.828 124.574 122.820 -0.124 0.000 1.898 14 A HA -0.074 4.255 4.320 0.016 0.000 0.216 14 A C 2.312 179.783 177.584 -0.188 0.000 1.181 14 A CA 1.075 53.045 52.037 -0.111 0.000 0.620 14 A CB -0.647 18.295 19.000 -0.097 0.000 0.819 14 A HN 0.312 nan 8.150 nan 0.000 0.442 15 L N -2.100 118.901 121.223 -0.370 0.000 2.046 15 L HA -0.209 4.141 4.340 0.016 0.000 0.208 15 L C 2.589 179.174 176.870 -0.476 0.000 1.077 15 L CA 1.837 56.327 54.840 -0.583 0.000 0.747 15 L CB -0.658 40.666 42.059 -1.225 0.000 0.896 15 L HN 0.597 nan 8.230 nan 0.000 0.432 16 Y N 0.560 120.536 120.300 -0.540 0.000 2.128 16 Y HA -0.319 4.240 4.550 0.015 0.000 0.284 16 Y C 2.386 178.277 175.900 -0.015 0.000 1.154 16 Y CA 1.843 59.907 58.100 -0.060 0.000 1.149 16 Y CB -0.179 38.292 38.460 0.018 0.000 0.976 16 Y HN 0.051 nan 8.280 nan 0.000 0.505 17 L N -0.734 120.478 121.223 -0.019 0.000 2.027 17 L HA -0.122 4.228 4.340 0.016 0.000 0.206 17 L C 2.280 179.086 176.870 -0.107 0.000 1.074 17 L CA 1.656 56.449 54.840 -0.079 0.000 0.745 17 L CB -0.995 41.064 42.059 0.001 0.000 0.898 17 L HN 0.123 nan 8.230 nan 0.000 0.433 18 V N -1.087 118.771 119.914 -0.093 0.000 2.343 18 V HA -0.329 3.801 4.120 0.016 0.000 0.247 18 V C 2.453 178.509 176.094 -0.064 0.000 1.051 18 V CA 1.950 64.204 62.300 -0.075 0.000 1.036 18 V CB -0.667 31.108 31.823 -0.080 0.000 0.654 18 V HN 0.651 nan 8.190 nan 0.000 0.451 19 C N -0.605 118.660 119.300 -0.058 0.000 2.563 19 C HA 0.444 4.914 4.460 0.016 0.000 0.268 19 C C 1.970 176.944 174.990 -0.027 0.000 1.365 19 C CA -0.115 58.903 59.018 -0.000 0.000 1.754 19 C CB -1.264 26.544 27.740 0.114 0.000 1.932 19 C HN 0.809 nan 8.230 nan 0.000 0.536 20 G N 1.473 110.208 108.800 -0.108 0.000 2.614 20 G HA2 -0.357 3.612 3.960 0.016 0.000 0.303 20 G HA3 -0.357 3.612 3.960 0.016 0.000 0.303 20 G C 0.647 175.491 174.900 -0.093 0.000 1.270 20 G CA 0.824 45.842 45.100 -0.138 0.000 0.988 20 G HN 0.515 nan 8.290 nan 0.000 0.551 21 E N 0.728 120.895 120.200 -0.055 0.000 2.333 21 E HA -0.081 4.278 4.350 0.016 0.000 0.198 21 E C 2.689 179.285 176.600 -0.006 0.000 1.007 21 E CA 0.982 57.364 56.400 -0.030 0.000 0.845 21 E CB -0.083 29.606 29.700 -0.019 0.000 0.766 21 E HN 0.519 nan 8.360 nan 0.000 0.507 22 R N 0.416 120.920 120.500 0.008 0.000 2.148 22 R HA 0.017 4.367 4.340 0.016 0.000 0.227 22 R C 1.216 177.545 176.300 0.050 0.000 1.103 22 R CA 0.502 56.622 56.100 0.034 0.000 0.983 22 R CB -0.268 30.062 30.300 0.052 0.000 0.874 22 R HN 0.158 nan 8.270 nan 0.000 0.451 23 G N 0.485 109.322 108.800 0.063 0.000 2.796 23 G HA2 -0.245 3.724 3.960 0.016 0.000 0.226 23 G HA3 -0.245 3.724 3.960 0.016 0.000 0.226 23 G C -0.275 174.743 174.900 0.196 0.000 1.381 23 G CA -0.075 45.064 45.100 0.066 0.000 0.867 23 G HN 0.345 nan 8.290 nan 0.000 0.552 24 F N -2.708 117.291 119.950 0.082 0.000 2.923 24 F HA 0.871 5.408 4.527 0.017 0.000 0.323 24 F C -0.589 175.319 175.800 0.179 0.000 1.189 24 F CA -1.711 56.329 58.000 0.067 0.000 0.930 24 F CB 1.023 40.001 39.000 -0.038 0.000 1.414 24 F HN 1.166 nan 8.300 nan 0.000 0.496 25 F N 0.308 120.458 119.950 0.333 0.000 2.556 25 F HA 0.688 5.225 4.527 0.016 0.000 0.314 25 F C -1.960 174.080 175.800 0.400 0.000 1.106 25 F CA -1.608 56.523 58.000 0.218 0.000 0.911 25 F CB 1.370 40.426 39.000 0.093 0.000 1.190 25 F HN 0.661 nan 8.300 nan 0.000 0.448 26 Y N 2.414 122.910 120.300 0.327 0.000 2.388 26 Y HA 0.592 5.150 4.550 0.014 0.000 0.328 26 Y C -1.000 175.025 175.900 0.209 0.000 0.963 26 Y CA -0.740 57.496 58.100 0.227 0.000 1.240 26 Y CB 1.619 40.231 38.460 0.253 0.000 1.118 26 Y HN 0.799 nan 8.280 nan 0.000 0.484 27 T N 9.152 123.478 114.554 -0.380 0.000 2.977 27 T HA 0.225 4.585 4.350 0.016 0.000 0.346 27 T C -1.823 172.613 174.700 -0.441 0.000 1.140 27 T CA -1.065 60.886 62.100 -0.248 0.000 1.040 27 T CB 1.128 70.022 68.868 0.043 0.000 1.046 27 T HN 0.497 nan 8.240 nan 0.000 0.494 28 P HA 0.035 nan 4.420 nan 0.000 0.208 28 P C 0.261 177.503 177.300 -0.097 0.000 1.200 28 P CA 1.123 64.075 63.100 -0.248 0.000 0.924 28 P CB 0.345 32.011 31.700 -0.057 0.000 0.774 29 K N 0.000 120.375 120.400 -0.042 0.000 0.000 29 K HA 0.000 4.330 4.320 0.016 0.000 0.000 29 K CA 0.000 56.273 56.287 -0.022 0.000 0.000 29 K CB 0.000 32.502 32.500 0.003 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000