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 1p0t_1_o DATA FIRST_RESID 17 DATA SEQUENCE TPcVPAEcFD LLVRHcVAcG LLRTP 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.577 174.700 -0.205 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.408 nan 4.420 nan 0.000 0.270 18 P C 0.092 177.349 177.300 -0.071 0.000 1.227 18 P CA -0.341 62.679 63.100 -0.133 0.000 0.788 18 P CB 0.393 32.049 31.700 -0.073 0.000 0.926 19 c N -0.499 118.092 118.600 -0.015 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.851 174.955 174.090 0.024 0.000 1.273 19 c CA -0.841 55.506 56.329 0.030 0.000 2.310 19 c CB 0.921 43.486 42.510 0.092 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.003 122.935 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 0.000 0.000 0.307 20 V C -1.909 174.199 176.094 0.024 0.000 1.084 20 V CA -0.357 61.956 62.300 0.022 0.000 1.184 20 V CB -0.112 31.725 31.823 0.023 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.247 nan 4.420 nan 0.000 0.268 21 P C 0.337 177.648 177.300 0.019 0.000 1.208 21 P CA 1.042 64.153 63.100 0.017 0.000 0.777 21 P CB 0.486 32.193 31.700 0.012 0.000 0.875 22 A N 0.408 123.241 122.820 0.020 0.000 3.028 22 A HA -0.224 4.096 4.320 0.000 0.000 0.248 22 A C 0.263 177.861 177.584 0.024 0.000 1.316 22 A CA 1.106 53.155 52.037 0.019 0.000 1.003 22 A CB -2.462 16.546 19.000 0.014 0.000 1.148 22 A HN 0.597 nan 8.150 nan 0.000 0.828 23 E N -1.042 119.178 120.200 0.033 0.000 2.287 23 E HA 0.530 4.880 4.350 0.000 0.000 0.274 23 E C -0.516 176.125 176.600 0.067 0.000 0.896 23 E CA -0.384 56.043 56.400 0.045 0.000 0.788 23 E CB 1.557 31.285 29.700 0.047 0.000 1.244 23 E HN 0.530 nan 8.360 nan 0.000 0.408 24 c N 2.597 121.243 118.600 0.077 0.000 2.354 24 c HA 0.498 5.068 4.570 0.000 0.000 0.381 24 c C -0.430 173.772 174.090 0.187 0.000 1.240 24 c CA -0.590 55.806 56.329 0.111 0.000 2.089 24 c CB 0.514 43.070 42.510 0.076 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.477 122.441 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.323 176.140 175.800 0.029 0.000 1.122 25 F CA -0.644 57.374 58.000 0.029 0.000 1.129 25 F CB 0.050 39.062 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.296 126.481 120.400 -0.357 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.150 177.104 176.300 -0.576 0.000 1.214 26 D CA 0.205 54.008 54.000 -0.328 0.000 0.877 26 D CB 0.914 41.603 40.800 -0.186 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.841 124.850 121.223 -0.356 0.000 2.376 27 L HA -0.126 4.214 4.340 0.000 0.000 0.219 27 L C 2.100 178.852 176.870 -0.197 0.000 1.133 27 L CA 0.259 54.925 54.840 -0.289 0.000 0.816 27 L CB -0.087 41.912 42.059 -0.101 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.089 120.039 121.223 -0.158 0.000 2.209 28 L HA -0.006 4.334 4.340 0.000 0.000 0.207 28 L C 1.850 178.664 176.870 -0.093 0.000 1.094 28 L CA 1.395 56.177 54.840 -0.097 0.000 0.790 28 L CB 0.183 42.202 42.059 -0.066 0.000 0.932 28 L HN -0.068 nan 8.230 nan 0.000 0.447 29 V N -0.438 119.404 119.914 -0.120 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.620 176.657 176.094 -0.095 0.000 1.317 29 V CA -0.159 62.108 62.300 -0.055 0.000 1.097 29 V CB -0.583 31.250 31.823 0.016 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.805 121.141 120.500 -0.274 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.070 176.124 176.300 -0.175 0.000 1.053 30 R CA 0.629 56.542 56.100 -0.313 0.000 0.705 30 R CB -2.440 27.817 30.300 -0.072 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.722 117.203 119.070 -0.242 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.323 175.066 175.328 0.101 0.000 1.405 31 H CA -0.533 55.525 56.048 0.016 0.000 1.253 31 H CB 2.055 31.802 29.762 -0.024 0.000 1.932 31 H HN 0.152 nan 8.280 nan 0.000 0.602 32 c N 2.546 121.382 118.600 0.392 0.000 2.298 32 c HA 0.564 5.134 4.570 0.000 0.000 0.323 32 c C -0.186 173.974 174.090 0.117 0.000 1.284 32 c CA -0.589 55.898 56.329 0.264 0.000 1.577 32 c CB -0.364 42.284 42.510 0.230 0.000 2.249 32 c HN 0.431 nan 8.230 nan 0.000 0.497 33 V N 1.102 121.061 119.914 0.074 0.000 3.007 33 V HA 0.916 5.036 4.120 0.000 0.000 0.311 33 V C 0.145 176.252 176.094 0.022 0.000 1.120 33 V CA -0.950 61.360 62.300 0.017 0.000 0.980 33 V CB 1.263 33.077 31.823 -0.016 0.000 1.033 33 V HN 1.064 nan 8.190 nan 0.000 0.429 34 A N 1.092 123.917 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 0.000 0.000 0.251 34 A C 1.291 178.882 177.584 0.011 0.000 1.062 34 A CA 0.589 52.632 52.037 0.010 0.000 0.761 34 A CB -0.599 18.402 19.000 0.001 0.000 0.986 34 A HN 1.368 nan 8.150 nan 0.000 0.510 35 c N 2.613 121.224 118.600 0.019 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.526 176.622 174.090 0.010 0.000 1.435 35 c CA 0.937 57.277 56.329 0.018 0.000 1.791 35 c CB -1.641 40.882 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.276 109.080 108.800 0.006 0.000 2.509 36 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 36 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 36 G C 1.444 176.343 174.900 -0.002 0.000 1.124 36 G CA 0.320 45.421 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.720 120.501 121.223 -0.004 0.000 2.240 37 L HA 0.215 4.555 4.340 0.000 0.000 0.211 37 L C 0.128 176.993 176.870 -0.008 0.000 1.106 37 L CA 0.035 54.870 54.840 -0.009 0.000 0.793 37 L CB -0.096 41.954 42.059 -0.014 0.000 0.927 37 L HN 0.046 nan 8.230 nan 0.000 0.446 38 L N 0.125 121.345 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.088 176.782 176.870 0.000 0.000 1.023 38 L CA -0.066 54.771 54.840 -0.005 0.000 0.812 38 L CB 1.484 43.540 42.059 -0.004 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.666 122.166 120.500 -0.001 0.000 2.215 39 R HA 0.557 4.897 4.340 0.000 0.000 0.336 39 R C -0.509 175.792 176.300 0.003 0.000 0.996 39 R CA -0.400 55.701 56.100 0.001 0.000 0.847 39 R CB 0.816 31.115 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.008 115.566 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 0.000 0.000 0.299 40 T C -1.538 173.166 174.700 0.007 0.000 1.011 40 T CA -1.458 60.646 62.100 0.007 0.000 0.975 40 T CB 1.365 70.239 68.868 0.011 0.000 0.962 40 T HN 0.282 nan 8.240 nan 0.000 0.448 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.006 0.000 0.000 41 P CB 0.000 31.703 31.700 0.004 0.000 0.000