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 3c9j_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSDPLVVAAS IIAILHLILW ILDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 S N 1.608 117.308 115.700 0.000 0.000 2.557 2 S HA 0.470 4.939 4.470 -0.001 0.000 0.291 2 S C -1.673 172.927 174.600 0.000 0.000 1.116 2 S CA -0.514 57.686 58.200 -0.000 0.000 0.992 2 S CB 1.082 64.281 63.200 -0.000 0.000 1.028 2 S HN 0.488 nan 8.310 nan 0.000 0.484 3 D N 4.402 124.802 120.400 -0.000 0.000 2.525 3 D HA 0.054 4.693 4.640 -0.001 0.000 0.235 3 D C -1.190 175.110 176.300 0.000 0.000 1.137 3 D CA -0.858 53.142 54.000 -0.000 0.000 0.868 3 D CB 1.320 42.120 40.800 -0.000 0.000 1.180 3 D HN 0.353 nan 8.370 nan 0.000 0.465 4 P HA -0.092 nan 4.420 nan 0.000 0.221 4 P C 1.801 179.101 177.300 0.001 0.000 1.150 4 P CA 0.598 63.698 63.100 0.001 0.000 0.800 4 P CB 0.358 32.058 31.700 0.001 0.000 0.787 5 L N -0.654 120.569 121.223 0.000 0.000 2.275 5 L HA -0.067 4.272 4.340 -0.001 0.000 0.215 5 L C 2.303 179.173 176.870 0.000 0.000 1.119 5 L CA 0.879 55.719 54.840 -0.000 0.000 0.790 5 L CB -0.440 41.618 42.059 -0.001 0.000 0.919 5 L HN -0.138 nan 8.230 nan 0.000 0.443 6 V N -1.677 118.237 119.914 0.000 0.000 3.235 6 V HA -0.084 4.035 4.120 -0.001 0.000 0.259 6 V C 2.101 178.196 176.094 0.002 0.000 1.133 6 V CA 0.578 62.878 62.300 0.001 0.000 1.128 6 V CB 0.561 32.383 31.823 -0.000 0.000 0.757 6 V HN 0.182 nan 8.190 nan 0.000 0.469 7 V N 0.289 120.204 119.914 0.002 0.000 2.951 7 V HA 0.023 4.142 4.120 -0.001 0.000 0.255 7 V C 2.505 178.602 176.094 0.004 0.000 1.088 7 V CA 1.378 63.680 62.300 0.003 0.000 1.109 7 V CB -0.294 31.531 31.823 0.003 0.000 0.724 7 V HN 0.511 nan 8.190 nan 0.000 0.471 8 A N 0.616 123.438 122.820 0.003 0.000 1.840 8 A HA 0.029 4.349 4.320 -0.001 0.000 0.214 8 A C 2.413 179.999 177.584 0.004 0.000 1.198 8 A CA 1.602 53.641 52.037 0.003 0.000 0.608 8 A CB -0.879 18.122 19.000 0.001 0.000 0.839 8 A HN 0.505 nan 8.150 nan 0.000 0.443 9 A N -0.501 122.321 122.820 0.004 0.000 2.024 9 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 9 A C 2.372 179.962 177.584 0.010 0.000 1.164 9 A CA 2.130 54.170 52.037 0.005 0.000 0.643 9 A CB -0.664 18.338 19.000 0.004 0.000 0.806 9 A HN 0.450 nan 8.150 nan 0.000 0.451 10 S N -0.228 115.478 115.700 0.009 0.000 2.336 10 S HA -0.029 4.441 4.470 -0.001 0.000 0.216 10 S C 1.758 176.368 174.600 0.017 0.000 1.032 10 S CA 1.125 59.332 58.200 0.012 0.000 0.973 10 S CB -0.490 62.714 63.200 0.007 0.000 0.888 10 S HN 0.545 nan 8.310 nan 0.000 0.455 11 I N 1.705 122.284 120.570 0.015 0.000 2.367 11 I HA -0.255 3.915 4.170 -0.001 0.000 0.256 11 I C 1.835 177.967 176.117 0.025 0.000 1.132 11 I CA 1.257 62.568 61.300 0.018 0.000 1.397 11 I CB -0.491 37.517 38.000 0.013 0.000 1.074 11 I HN 0.291 nan 8.210 nan 0.000 0.435 12 I N 0.149 120.732 120.570 0.023 0.000 2.333 12 I HA -0.168 4.002 4.170 -0.001 0.000 0.246 12 I C 2.791 178.946 176.117 0.064 0.000 1.106 12 I CA 0.976 62.291 61.300 0.026 0.000 1.411 12 I CB -0.458 37.545 38.000 0.006 0.000 1.082 12 I HN 0.143 nan 8.210 nan 0.000 0.420 13 A N 1.680 124.537 122.820 0.062 0.000 1.877 13 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 13 A C 2.243 179.873 177.584 0.075 0.000 1.186 13 A CA 1.360 53.447 52.037 0.083 0.000 0.620 13 A CB -0.570 18.453 19.000 0.037 0.000 0.822 13 A HN 0.253 nan 8.150 nan 0.000 0.443 14 I N 0.179 120.778 120.570 0.048 0.000 2.099 14 I HA -0.248 3.921 4.170 -0.001 0.000 0.239 14 I C 2.510 178.669 176.117 0.070 0.000 1.066 14 I CA 1.344 62.669 61.300 0.041 0.000 1.324 14 I CB -1.704 36.313 38.000 0.030 0.000 1.037 14 I HN 0.280 nan 8.210 nan 0.000 0.401 15 L N -0.277 120.991 121.223 0.076 0.000 2.197 15 L HA -0.287 4.052 4.340 -0.001 0.000 0.215 15 L C 2.678 179.642 176.870 0.156 0.000 1.095 15 L CA 1.516 56.410 54.840 0.090 0.000 0.764 15 L CB -0.887 41.210 42.059 0.064 0.000 0.897 15 L HN 0.432 nan 8.230 nan 0.000 0.436 16 H N -0.206 118.886 119.070 0.037 0.000 2.372 16 H HA -0.153 4.402 4.556 -0.002 0.000 0.301 16 H C 2.234 177.614 175.328 0.088 0.000 1.065 16 H CA 1.020 57.099 56.048 0.052 0.000 1.364 16 H CB 0.327 30.101 29.762 0.020 0.000 1.406 16 H HN 0.227 nan 8.280 nan 0.000 0.521 17 L N 0.918 122.179 121.223 0.063 0.000 2.362 17 L HA -0.120 4.220 4.340 -0.001 0.000 0.219 17 L C 1.669 178.631 176.870 0.154 0.000 1.134 17 L CA 0.868 55.713 54.840 0.007 0.000 0.807 17 L CB -0.408 41.623 42.059 -0.047 0.000 0.927 17 L HN 0.323 nan 8.230 nan 0.000 0.447 18 I N -0.692 119.964 120.570 0.144 0.000 2.206 18 I HA -0.205 3.965 4.170 -0.001 0.000 0.239 18 I C 2.369 178.579 176.117 0.154 0.000 1.078 18 I CA 1.119 62.498 61.300 0.132 0.000 1.367 18 I CB -1.029 37.028 38.000 0.094 0.000 1.078 18 I HN 0.240 nan 8.210 nan 0.000 0.413 19 L N -1.089 120.239 121.223 0.176 0.000 2.079 19 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 19 L C 2.537 179.522 176.870 0.191 0.000 1.081 19 L CA 1.829 56.767 54.840 0.163 0.000 0.752 19 L CB -0.896 41.273 42.059 0.183 0.000 0.896 19 L HN 0.404 nan 8.230 nan 0.000 0.433 20 W N 1.000 122.327 121.300 0.045 0.000 2.378 20 W HA -0.199 4.462 4.660 0.001 0.000 0.313 20 W C 2.493 179.009 176.519 -0.006 0.000 1.197 20 W CA 1.327 58.675 57.345 0.005 0.000 1.304 20 W CB -0.279 29.137 29.460 -0.074 0.000 1.148 20 W HN -0.086 nan 8.180 nan 0.000 0.494 21 I N 0.413 121.180 120.570 0.328 0.000 2.185 21 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 21 I C 2.096 178.162 176.117 -0.085 0.000 1.088 21 I CA 1.414 62.795 61.300 0.133 0.000 1.347 21 I CB -0.362 37.771 38.000 0.222 0.000 1.041 21 I HN 0.066 nan 8.210 nan 0.000 0.415 22 L N 0.298 121.502 121.223 -0.030 0.000 2.217 22 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 22 L C 1.953 178.757 176.870 -0.110 0.000 1.107 22 L CA 1.696 56.505 54.840 -0.051 0.000 0.783 22 L CB -0.796 41.261 42.059 -0.002 0.000 0.919 22 L HN 0.242 nan 8.230 nan 0.000 0.442 23 D N 0.006 120.303 120.400 -0.171 0.000 2.178 23 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 23 D C 1.107 177.250 176.300 -0.261 0.000 0.980 23 D CA 0.814 54.689 54.000 -0.208 0.000 0.842 23 D CB 0.132 40.770 40.800 -0.269 0.000 0.948 23 D HN 0.169 nan 8.370 nan 0.000 0.472 24 R N 0.054 120.343 120.500 -0.352 0.000 4.164 24 R HA 0.405 4.745 4.340 -0.001 0.000 0.195 24 R C -0.807 175.398 176.300 -0.158 0.000 1.712 24 R CA -0.231 55.706 56.100 -0.272 0.000 1.457 24 R CB -0.159 29.938 30.300 -0.338 0.000 1.387 24 R HN 0.087 nan 8.270 nan 0.000 0.785 25 L N 0.000 121.153 121.223 -0.117 0.000 0.000 25 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 25 L CA 0.000 54.796 54.840 -0.073 0.000 0.000 25 L CB 0.000 42.023 42.059 -0.060 0.000 0.000 25 L HN 0.000 nan 8.230 nan 0.000 0.000