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_P 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 0.000 177.596 177.584 0.020 0.000 1.274 11 A CA 0.000 52.045 52.037 0.013 0.000 0.836 11 A CB 0.000 19.005 19.000 0.008 0.000 0.831 12 M N 0.968 120.578 119.600 0.016 0.000 2.252 12 M HA 0.247 4.727 4.480 -0.000 0.000 0.329 12 M C -0.003 176.317 176.300 0.035 0.000 1.101 12 M CA 1.118 56.430 55.300 0.021 0.000 1.117 12 M CB -0.787 31.812 32.600 -0.003 0.000 1.563 12 M HN 0.536 nan 8.290 nan 0.000 0.445 13 K N 1.859 122.301 120.400 0.070 0.000 2.385 13 K HA 0.542 4.862 4.320 -0.000 0.000 0.248 13 K C -0.599 176.090 176.600 0.149 0.000 0.955 13 K CA -0.964 55.380 56.287 0.096 0.000 0.816 13 K CB 2.248 34.809 32.500 0.101 0.000 1.250 13 K HN 0.509 nan 8.250 nan 0.000 0.434 14 R N 1.491 122.062 120.500 0.118 0.000 2.438 14 R HA 0.165 4.504 4.340 -0.000 0.000 0.287 14 R C -0.190 176.257 176.300 0.245 0.000 1.077 14 R CA -0.049 56.124 56.100 0.122 0.000 1.034 14 R CB 0.402 30.737 30.300 0.058 0.000 0.993 14 R HN 0.532 nan 8.270 nan 0.000 0.459 15 H N -0.035 119.030 119.070 -0.008 0.000 2.499 15 H HA 0.343 4.899 4.556 -0.000 0.000 0.340 15 H C 0.107 175.425 175.328 -0.016 0.000 1.148 15 H CA -1.043 54.998 56.048 -0.011 0.000 1.215 15 H CB 2.043 31.800 29.762 -0.007 0.000 1.529 15 H HN 0.699 nan 8.280 nan 0.000 0.510 16 G N 2.536 111.380 108.800 0.073 0.000 2.478 16 G HA2 0.404 4.364 3.960 -0.000 0.000 0.317 16 G HA3 0.404 4.364 3.960 -0.000 0.000 0.317 16 G C -0.355 174.541 174.900 -0.007 0.000 1.259 16 G CA -0.738 44.374 45.100 0.021 0.000 0.933 16 G HN 0.477 nan 8.290 nan 0.000 0.478 17 L N 1.834 123.053 121.223 -0.007 0.000 2.593 17 L HA -0.020 4.320 4.340 -0.000 0.000 0.287 17 L C 0.615 177.416 176.870 -0.114 0.000 1.243 17 L CA 0.060 54.882 54.840 -0.031 0.000 0.890 17 L CB 0.406 42.458 42.059 -0.013 0.000 1.134 17 L HN 0.397 nan 8.230 nan 0.000 0.502 18 D N 2.529 122.805 120.400 -0.207 0.000 2.348 18 D HA -0.002 4.638 4.640 -0.000 0.000 0.253 18 D C -0.272 175.643 176.300 -0.640 0.000 1.161 18 D CA -0.256 53.485 54.000 -0.431 0.000 0.876 18 D CB 0.734 41.193 40.800 -0.569 0.000 1.160 18 D HN 0.368 nan 8.370 nan 0.000 0.459 19 N N 3.308 121.748 118.700 -0.434 0.000 2.406 19 N HA 0.040 4.780 4.740 -0.000 0.000 0.251 19 N C -1.393 173.907 175.510 -0.351 0.000 1.069 19 N CA -0.162 52.709 53.050 -0.299 0.000 0.947 19 N CB 0.071 38.471 38.487 -0.147 0.000 1.111 19 N HN 0.201 nan 8.380 nan 0.000 0.497 20 Y N 2.146 122.439 120.300 -0.012 0.000 2.316 20 Y HA 0.329 4.879 4.550 -0.000 0.000 0.331 20 Y C 1.222 177.108 175.900 -0.024 0.000 1.083 20 Y CA -0.424 57.668 58.100 -0.013 0.000 1.206 20 Y CB 0.755 39.211 38.460 -0.006 0.000 1.195 20 Y HN 0.247 nan 8.280 nan 0.000 0.497 21 R N 1.173 121.756 120.500 0.139 0.000 2.694 21 R HA 0.353 4.692 4.340 -0.000 0.000 0.268 21 R C 0.621 176.937 176.300 0.026 0.000 1.061 21 R CA -0.010 56.122 56.100 0.053 0.000 1.133 21 R CB 0.378 30.704 30.300 0.042 0.000 1.020 21 R HN 0.916 nan 8.270 nan 0.000 0.475 22 G N 0.753 109.519 108.800 -0.056 0.000 2.535 22 G HA2 0.276 4.235 3.960 -0.000 0.000 0.303 22 G HA3 0.276 4.235 3.960 -0.000 0.000 0.303 22 G C -0.941 173.879 174.900 -0.134 0.000 1.237 22 G CA -0.709 44.283 45.100 -0.180 0.000 0.986 22 G HN 0.584 nan 8.290 nan 0.000 0.494 23 Y N -0.117 120.194 120.300 0.018 0.000 2.442 23 Y HA 0.544 5.094 4.550 -0.000 0.000 0.330 23 Y C 0.671 176.577 175.900 0.011 0.000 1.129 23 Y CA -1.497 56.611 58.100 0.013 0.000 1.365 23 Y CB -0.093 38.372 38.460 0.007 0.000 1.233 23 Y HN 0.269 nan 8.280 nan 0.000 0.529 24 S N 0.000 115.812 115.700 0.186 0.000 2.498 24 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 24 S CA 0.000 58.271 58.200 0.118 0.000 1.107 24 S CB 0.000 63.242 63.200 0.071 0.000 0.593 24 S HN 0.000 nan 8.310 nan 0.000 0.517