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_r 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 0.000 174.576 174.700 -0.206 0.000 1.109 17 T CA 0.000 62.003 62.100 -0.162 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.119 0.000 0.612 18 P HA 0.406 nan 4.420 nan 0.000 0.270 18 P C 0.090 177.348 177.300 -0.069 0.000 1.221 18 P CA -0.340 62.682 63.100 -0.130 0.000 0.788 18 P CB 0.390 32.048 31.700 -0.071 0.000 0.904 19 c N -0.487 118.106 118.600 -0.012 0.000 2.345 19 c HA 0.329 4.899 4.570 0.000 0.000 0.369 19 c C 0.851 174.956 174.090 0.025 0.000 1.273 19 c CA -0.843 55.504 56.329 0.031 0.000 2.310 19 c CB 0.926 43.492 42.510 0.094 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.012 122.944 119.914 0.030 0.000 2.901 20 V HA 0.091 4.211 4.120 0.000 0.000 0.307 20 V C -1.896 174.213 176.094 0.024 0.000 1.084 20 V CA -0.347 61.966 62.300 0.022 0.000 1.184 20 V CB -0.124 31.713 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.240 nan 4.420 nan 0.000 0.268 21 P C 0.346 177.658 177.300 0.020 0.000 1.208 21 P CA 1.015 64.126 63.100 0.018 0.000 0.777 21 P CB 0.457 32.164 31.700 0.012 0.000 0.875 22 A N 0.245 123.077 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.270 177.869 177.584 0.024 0.000 1.323 22 A CA 1.190 53.238 52.037 0.019 0.000 0.957 22 A CB -2.474 16.534 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.080 119.140 120.200 0.034 0.000 2.287 23 E HA 0.526 4.877 4.350 0.000 0.000 0.274 23 E C -0.511 176.129 176.600 0.067 0.000 0.896 23 E CA -0.399 56.028 56.400 0.046 0.000 0.788 23 E CB 1.536 31.264 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.612 121.258 118.600 0.077 0.000 2.354 24 c HA 0.493 5.063 4.570 0.000 0.000 0.381 24 c C -0.409 173.792 174.090 0.186 0.000 1.240 24 c CA -0.588 55.807 56.329 0.110 0.000 2.089 24 c CB 0.494 43.048 42.510 0.074 0.000 2.234 24 c HN 0.726 nan 8.230 nan 0.000 0.544 25 F N 2.505 122.468 119.950 0.022 0.000 2.350 25 F HA 0.279 4.806 4.527 0.000 0.000 0.365 25 F C 0.330 176.147 175.800 0.029 0.000 1.122 25 F CA -0.653 57.365 58.000 0.029 0.000 1.139 25 F CB 0.023 39.035 39.000 0.020 0.000 1.220 25 F HN 0.516 nan 8.300 nan 0.000 0.499 26 D N 6.277 126.455 120.400 -0.370 0.000 2.339 26 D HA 0.061 4.701 4.640 0.000 0.000 0.256 26 D C 1.154 177.104 176.300 -0.584 0.000 1.214 26 D CA 0.205 54.004 54.000 -0.335 0.000 0.877 26 D CB 0.917 41.605 40.800 -0.188 0.000 1.111 26 D HN 0.712 nan 8.370 nan 0.000 0.478 27 L N 3.846 124.849 121.223 -0.366 0.000 2.376 27 L HA -0.127 4.213 4.340 0.000 0.000 0.219 27 L C 2.099 178.851 176.870 -0.197 0.000 1.133 27 L CA 0.255 54.918 54.840 -0.295 0.000 0.816 27 L CB -0.089 41.906 42.059 -0.106 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.062 120.065 121.223 -0.159 0.000 2.162 28 L HA -0.008 4.332 4.340 0.000 0.000 0.205 28 L C 1.858 178.673 176.870 -0.093 0.000 1.086 28 L CA 1.419 56.200 54.840 -0.097 0.000 0.778 28 L CB 0.168 42.187 42.059 -0.066 0.000 0.928 28 L HN -0.067 nan 8.230 nan 0.000 0.446 29 V N -0.405 119.437 119.914 -0.119 0.000 3.660 29 V HA 0.183 4.303 4.120 0.000 0.000 0.276 29 V C 0.631 176.672 176.094 -0.089 0.000 1.317 29 V CA -0.148 62.120 62.300 -0.053 0.000 1.097 29 V CB -0.592 31.241 31.823 0.016 0.000 0.863 29 V HN 0.440 nan 8.190 nan 0.000 0.438 30 R N 0.780 121.119 120.500 -0.268 0.000 3.416 30 R HA -0.187 4.153 4.340 0.000 0.000 0.263 30 R C -0.055 176.150 176.300 -0.159 0.000 1.053 30 R CA 0.638 56.558 56.100 -0.301 0.000 0.705 30 R CB -2.441 27.823 30.300 -0.061 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.721 117.210 119.070 -0.232 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.316 175.073 175.328 0.103 0.000 1.405 31 H CA -0.527 55.535 56.048 0.023 0.000 1.253 31 H CB 2.069 31.819 29.762 -0.020 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.521 121.357 118.600 0.394 0.000 2.298 32 c HA 0.561 5.131 4.570 0.000 0.000 0.323 32 c C -0.203 173.959 174.090 0.120 0.000 1.284 32 c CA -0.594 55.894 56.329 0.265 0.000 1.577 32 c CB -0.320 42.329 42.510 0.232 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.119 121.078 119.914 0.075 0.000 3.007 33 V HA 0.914 5.035 4.120 0.000 0.000 0.311 33 V C 0.141 176.248 176.094 0.023 0.000 1.120 33 V CA -0.935 61.375 62.300 0.018 0.000 0.980 33 V CB 1.269 33.082 31.823 -0.016 0.000 1.033 33 V HN 1.076 nan 8.190 nan 0.000 0.429 34 A N 1.232 124.056 122.820 0.008 0.000 2.561 34 A HA 0.129 4.449 4.320 0.000 0.000 0.251 34 A C 1.297 178.888 177.584 0.011 0.000 1.062 34 A CA 0.598 52.641 52.037 0.010 0.000 0.761 34 A CB -0.618 18.383 19.000 0.001 0.000 0.986 34 A HN 1.385 nan 8.150 nan 0.000 0.510 35 c N 2.621 121.232 118.600 0.019 0.000 2.399 35 c HA -0.084 4.486 4.570 0.000 0.000 0.296 35 c C 2.521 176.616 174.090 0.009 0.000 1.415 35 c CA 0.937 57.276 56.329 0.018 0.000 1.798 35 c CB -1.655 40.868 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.289 109.093 108.800 0.005 0.000 2.534 36 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 36 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 36 G C 1.448 176.347 174.900 -0.002 0.000 1.128 36 G CA 0.312 45.413 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.696 120.525 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 0.000 0.000 0.211 37 L C 0.151 177.016 176.870 -0.009 0.000 1.106 37 L CA 0.049 54.884 54.840 -0.009 0.000 0.793 37 L CB -0.122 41.928 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.131 121.351 121.223 -0.006 0.000 2.296 38 L HA 0.343 4.683 4.340 0.000 0.000 0.286 38 L C -0.075 176.794 176.870 -0.001 0.000 1.023 38 L CA -0.049 54.788 54.840 -0.005 0.000 0.812 38 L CB 1.465 43.521 42.059 -0.006 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.674 122.173 120.500 -0.001 0.000 2.215 39 R HA 0.550 4.890 4.340 0.000 0.000 0.337 39 R C -0.503 175.798 176.300 0.002 0.000 1.010 39 R CA -0.396 55.704 56.100 0.001 0.000 0.871 39 R CB 0.803 31.103 30.300 -0.001 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.014 115.571 114.554 0.005 0.000 2.833 40 T HA 0.497 4.847 4.350 0.000 0.000 0.297 40 T C -1.535 173.169 174.700 0.007 0.000 1.015 40 T CA -1.452 60.651 62.100 0.006 0.000 0.963 40 T CB 1.359 70.233 68.868 0.010 0.000 0.955 40 T HN 0.282 nan 8.240 nan 0.000 0.449 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.103 63.100 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000