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 1f3j_1_Q DATA FIRST_RESID 11 DATA SEQUENCE AMKRHGLDNY RGYS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.597 177.584 0.022 0.000 1.274 11 A CA 0.000 52.045 52.037 0.014 0.000 0.836 11 A CB 0.000 19.006 19.000 0.010 0.000 0.831 12 M N 0.783 120.394 119.600 0.019 0.000 2.252 12 M HA 0.270 4.750 4.480 0.000 0.000 0.321 12 M C -0.049 176.277 176.300 0.043 0.000 1.070 12 M CA 1.132 56.449 55.300 0.027 0.000 1.143 12 M CB -0.789 31.814 32.600 0.004 0.000 1.498 12 M HN 0.536 nan 8.290 nan 0.000 0.445 13 K N 1.304 121.753 120.400 0.082 0.000 2.435 13 K HA 0.508 4.828 4.320 0.000 0.000 0.251 13 K C -0.721 175.985 176.600 0.177 0.000 0.954 13 K CA -0.954 55.396 56.287 0.104 0.000 0.820 13 K CB 2.430 34.988 32.500 0.097 0.000 1.292 13 K HN 0.509 nan 8.250 nan 0.000 0.436 14 R N 1.593 122.171 120.500 0.130 0.000 2.491 14 R HA 0.135 4.475 4.340 0.000 0.000 0.283 14 R C -0.154 176.302 176.300 0.259 0.000 1.072 14 R CA 0.129 56.312 56.100 0.138 0.000 1.048 14 R CB 0.332 30.671 30.300 0.065 0.000 0.983 14 R HN 0.525 nan 8.270 nan 0.000 0.450 15 H N -0.153 118.912 119.070 -0.007 0.000 2.499 15 H HA 0.343 4.899 4.556 0.000 0.000 0.340 15 H C 0.082 175.401 175.328 -0.015 0.000 1.148 15 H CA -1.055 54.987 56.048 -0.010 0.000 1.215 15 H CB 2.076 31.835 29.762 -0.006 0.000 1.529 15 H HN 0.700 nan 8.280 nan 0.000 0.510 16 G N 2.439 111.281 108.800 0.069 0.000 2.478 16 G HA2 0.407 4.367 3.960 0.000 0.000 0.317 16 G HA3 0.407 4.367 3.960 0.000 0.000 0.317 16 G C -0.412 174.485 174.900 -0.005 0.000 1.259 16 G CA -0.730 44.381 45.100 0.019 0.000 0.933 16 G HN 0.459 nan 8.290 nan 0.000 0.478 17 L N 2.071 123.292 121.223 -0.003 0.000 2.615 17 L HA -0.017 4.323 4.340 0.000 0.000 0.284 17 L C 0.731 177.533 176.870 -0.113 0.000 1.237 17 L CA 0.042 54.866 54.840 -0.025 0.000 0.905 17 L CB 0.405 42.460 42.059 -0.006 0.000 1.149 17 L HN 0.412 nan 8.230 nan 0.000 0.499 18 D N 2.929 123.209 120.400 -0.200 0.000 2.371 18 D HA -0.045 4.595 4.640 0.000 0.000 0.256 18 D C -0.163 175.722 176.300 -0.692 0.000 1.193 18 D CA -0.204 53.534 54.000 -0.436 0.000 0.881 18 D CB 0.586 41.063 40.800 -0.537 0.000 1.143 18 D HN 0.390 nan 8.370 nan 0.000 0.473 19 N N 3.570 121.998 118.700 -0.453 0.000 2.401 19 N HA 0.009 4.749 4.740 0.000 0.000 0.255 19 N C -1.391 173.884 175.510 -0.391 0.000 1.110 19 N CA -0.110 52.742 53.050 -0.329 0.000 0.949 19 N CB 0.059 38.451 38.487 -0.158 0.000 1.110 19 N HN 0.197 nan 8.380 nan 0.000 0.490 20 Y N 2.226 122.519 120.300 -0.012 0.000 2.316 20 Y HA 0.319 4.869 4.550 0.000 0.000 0.331 20 Y C 1.243 177.129 175.900 -0.024 0.000 1.083 20 Y CA -0.427 57.665 58.100 -0.013 0.000 1.206 20 Y CB 0.727 39.183 38.460 -0.007 0.000 1.195 20 Y HN 0.254 nan 8.280 nan 0.000 0.497 21 R N 1.151 121.730 120.500 0.131 0.000 2.694 21 R HA 0.353 4.693 4.340 0.000 0.000 0.268 21 R C 0.596 176.911 176.300 0.025 0.000 1.061 21 R CA -0.032 56.099 56.100 0.051 0.000 1.133 21 R CB 0.366 30.691 30.300 0.043 0.000 1.020 21 R HN 0.916 nan 8.270 nan 0.000 0.475 22 G N 0.795 109.564 108.800 -0.052 0.000 2.502 22 G HA2 0.274 4.234 3.960 0.000 0.000 0.305 22 G HA3 0.274 4.234 3.960 0.000 0.000 0.305 22 G C -0.896 173.930 174.900 -0.123 0.000 1.190 22 G CA -0.698 44.297 45.100 -0.176 0.000 0.933 22 G HN 0.575 nan 8.290 nan 0.000 0.503 23 Y N 0.136 120.448 120.300 0.020 0.000 2.526 23 Y HA 0.501 5.052 4.550 0.000 0.000 0.330 23 Y C 0.687 176.595 175.900 0.012 0.000 1.156 23 Y CA -1.529 56.580 58.100 0.014 0.000 1.419 23 Y CB -0.231 38.234 38.460 0.009 0.000 1.250 23 Y HN 0.287 nan 8.280 nan 0.000 0.540 24 S N 0.000 115.817 115.700 0.196 0.000 2.498 24 S HA 0.000 4.470 4.470 0.000 0.000 0.327 24 S CA 0.000 58.275 58.200 0.126 0.000 1.107 24 S CB 0.000 63.245 63.200 0.075 0.000 0.593 24 S HN 0.000 nan 8.310 nan 0.000 0.517