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_G 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 -0.206 0.000 1.109 17 T CA 0.000 62.003 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.097 177.356 177.300 -0.068 0.000 1.227 18 P CA -0.343 62.679 63.100 -0.130 0.000 0.788 18 P CB 0.396 32.053 31.700 -0.072 0.000 0.926 19 c N -0.451 118.142 118.600 -0.011 0.000 2.345 19 c HA 0.324 4.894 4.570 -0.000 0.000 0.369 19 c C 0.862 174.967 174.090 0.025 0.000 1.273 19 c CA -0.838 55.510 56.329 0.032 0.000 2.310 19 c CB 0.899 43.465 42.510 0.094 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 2.999 122.932 119.914 0.031 0.000 2.872 20 V HA 0.096 4.215 4.120 -0.000 0.000 0.307 20 V C -1.899 174.210 176.094 0.024 0.000 1.072 20 V CA -0.370 61.943 62.300 0.023 0.000 1.148 20 V CB -0.100 31.737 31.823 0.024 0.000 0.954 20 V HN 0.772 nan 8.190 nan 0.000 0.490 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.346 177.658 177.300 0.019 0.000 1.208 21 P CA 1.020 64.130 63.100 0.018 0.000 0.777 21 P CB 0.449 32.157 31.700 0.012 0.000 0.875 22 A N 0.260 123.092 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 22 A C 0.273 177.871 177.584 0.023 0.000 1.323 22 A CA 1.200 53.248 52.037 0.019 0.000 0.957 22 A CB -2.473 16.535 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.072 119.148 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 -0.000 0.000 0.274 23 E C -0.498 176.142 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.515 31.243 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.609 121.255 118.600 0.077 0.000 2.354 24 c HA 0.495 5.065 4.570 -0.000 0.000 0.381 24 c C -0.407 173.794 174.090 0.185 0.000 1.240 24 c CA -0.587 55.808 56.329 0.110 0.000 2.089 24 c CB 0.494 43.049 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.471 122.434 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 0.000 0.000 0.363 25 F C 0.322 176.139 175.800 0.029 0.000 1.122 25 F CA -0.652 57.366 58.000 0.029 0.000 1.129 25 F CB 0.037 39.049 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.264 126.445 120.400 -0.364 0.000 2.339 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 26 D C 1.147 177.100 176.300 -0.580 0.000 1.214 26 D CA 0.210 54.011 54.000 -0.332 0.000 0.877 26 D CB 0.923 41.611 40.800 -0.187 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.846 124.854 121.223 -0.359 0.000 2.376 27 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 27 L C 2.102 178.854 176.870 -0.196 0.000 1.133 27 L CA 0.251 54.917 54.840 -0.290 0.000 0.816 27 L CB -0.087 41.911 42.059 -0.102 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.058 120.070 121.223 -0.158 0.000 2.162 28 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 28 L C 1.861 178.675 176.870 -0.093 0.000 1.086 28 L CA 1.417 56.199 54.840 -0.096 0.000 0.778 28 L CB 0.169 42.188 42.059 -0.066 0.000 0.928 28 L HN -0.064 nan 8.230 nan 0.000 0.446 29 V N -0.492 119.351 119.914 -0.120 0.000 3.660 29 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 29 V C 0.638 176.674 176.094 -0.097 0.000 1.317 29 V CA -0.149 62.118 62.300 -0.055 0.000 1.097 29 V CB -0.578 31.255 31.823 0.017 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.770 121.103 120.500 -0.278 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.067 176.127 176.300 -0.177 0.000 1.053 30 R CA 0.630 56.540 56.100 -0.316 0.000 0.705 30 R CB -2.449 27.809 30.300 -0.069 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.711 117.212 119.070 -0.245 0.000 2.949 31 H HA 0.451 5.007 4.556 -0.000 0.000 0.310 31 H C -0.313 175.072 175.328 0.096 0.000 1.405 31 H CA -0.533 55.524 56.048 0.015 0.000 1.253 31 H CB 2.056 31.804 29.762 -0.024 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.526 121.361 118.600 0.392 0.000 2.298 32 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 32 c C -0.207 173.952 174.090 0.116 0.000 1.284 32 c CA -0.587 55.900 56.329 0.263 0.000 1.577 32 c CB -0.350 42.298 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.122 121.080 119.914 0.073 0.000 3.007 33 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 33 V C 0.133 176.240 176.094 0.022 0.000 1.120 33 V CA -0.942 61.367 62.300 0.016 0.000 0.980 33 V CB 1.261 33.074 31.823 -0.017 0.000 1.033 33 V HN 1.073 nan 8.190 nan 0.000 0.429 34 A N 1.211 124.035 122.820 0.007 0.000 2.561 34 A HA 0.132 4.452 4.320 -0.000 0.000 0.251 34 A C 1.299 178.890 177.584 0.011 0.000 1.062 34 A CA 0.599 52.642 52.037 0.010 0.000 0.761 34 A CB -0.615 18.386 19.000 0.001 0.000 0.986 34 A HN 1.387 nan 8.150 nan 0.000 0.510 35 c N 2.618 121.229 118.600 0.018 0.000 2.399 35 c HA -0.087 4.483 4.570 -0.000 0.000 0.296 35 c C 2.524 176.620 174.090 0.009 0.000 1.415 35 c CA 0.948 57.288 56.329 0.018 0.000 1.798 35 c CB -1.652 40.871 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.285 109.089 108.800 0.005 0.000 2.534 36 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 36 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 36 G C 1.446 176.345 174.900 -0.002 0.000 1.128 36 G CA 0.309 45.410 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.693 120.528 121.223 -0.004 0.000 2.240 37 L HA 0.203 4.542 4.340 -0.000 0.000 0.211 37 L C 0.140 177.005 176.870 -0.009 0.000 1.106 37 L CA 0.051 54.885 54.840 -0.009 0.000 0.793 37 L CB -0.116 41.934 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.133 121.353 121.223 -0.005 0.000 2.296 38 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 38 L C -0.081 176.789 176.870 -0.000 0.000 1.023 38 L CA -0.054 54.783 54.840 -0.005 0.000 0.812 38 L CB 1.473 43.529 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.692 122.191 120.500 -0.001 0.000 2.215 39 R HA 0.554 4.894 4.340 -0.000 0.000 0.337 39 R C -0.502 175.799 176.300 0.002 0.000 1.010 39 R CA -0.397 55.704 56.100 0.001 0.000 0.871 39 R CB 0.798 31.098 30.300 -0.000 0.000 1.134 39 R HN 0.682 nan 8.270 nan 0.000 0.477 40 T N 1.012 115.569 114.554 0.005 0.000 2.864 40 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 40 T C -1.548 173.156 174.700 0.007 0.000 1.011 40 T CA -1.455 60.649 62.100 0.007 0.000 0.975 40 T CB 1.381 70.256 68.868 0.010 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000