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_H 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 0.000 174.579 174.700 -0.201 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.116 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.088 177.348 177.300 -0.068 0.000 1.227 18 P CA -0.341 62.682 63.100 -0.128 0.000 0.788 18 P CB 0.391 32.049 31.700 -0.070 0.000 0.926 19 c N -0.491 118.102 118.600 -0.012 0.000 2.345 19 c HA 0.328 4.898 4.570 -0.000 0.000 0.369 19 c C 0.849 174.954 174.090 0.025 0.000 1.273 19 c CA -0.845 55.503 56.329 0.032 0.000 2.310 19 c CB 0.917 43.484 42.510 0.094 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.022 122.954 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 20 V C -1.888 174.221 176.094 0.024 0.000 1.084 20 V CA -0.363 61.951 62.300 0.022 0.000 1.184 20 V CB -0.126 31.711 31.823 0.023 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.227 nan 4.420 nan 0.000 0.268 21 P C 0.366 177.678 177.300 0.019 0.000 1.208 21 P CA 1.028 64.139 63.100 0.018 0.000 0.777 21 P CB 0.429 32.136 31.700 0.012 0.000 0.875 22 A N 0.168 123.000 122.820 0.020 0.000 2.952 22 A HA -0.236 4.084 4.320 -0.000 0.000 0.252 22 A C 0.282 177.880 177.584 0.023 0.000 1.323 22 A CA 1.226 53.274 52.037 0.018 0.000 0.957 22 A CB -2.473 16.536 19.000 0.014 0.000 1.130 22 A HN 0.606 nan 8.150 nan 0.000 0.799 23 E N -1.066 119.153 120.200 0.033 0.000 2.287 23 E HA 0.528 4.878 4.350 -0.000 0.000 0.274 23 E C -0.490 176.150 176.600 0.067 0.000 0.896 23 E CA -0.403 56.024 56.400 0.045 0.000 0.788 23 E CB 1.526 31.254 29.700 0.047 0.000 1.244 23 E HN 0.522 nan 8.360 nan 0.000 0.408 24 c N 2.612 121.258 118.600 0.076 0.000 2.354 24 c HA 0.495 5.065 4.570 -0.000 0.000 0.381 24 c C -0.415 173.786 174.090 0.185 0.000 1.240 24 c CA -0.586 55.809 56.329 0.109 0.000 2.089 24 c CB 0.490 43.045 42.510 0.074 0.000 2.234 24 c HN 0.726 nan 8.230 nan 0.000 0.544 25 F N 2.455 122.419 119.950 0.022 0.000 2.371 25 F HA 0.288 4.815 4.527 -0.000 0.000 0.363 25 F C 0.294 176.112 175.800 0.029 0.000 1.122 25 F CA -0.664 57.354 58.000 0.029 0.000 1.129 25 F CB 0.060 39.072 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.254 126.432 120.400 -0.371 0.000 2.339 26 D HA 0.068 4.708 4.640 -0.000 0.000 0.256 26 D C 1.124 177.078 176.300 -0.577 0.000 1.214 26 D CA 0.192 53.992 54.000 -0.334 0.000 0.877 26 D CB 0.938 41.624 40.800 -0.189 0.000 1.111 26 D HN 0.717 nan 8.370 nan 0.000 0.478 27 L N 3.837 124.847 121.223 -0.356 0.000 2.376 27 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 27 L C 2.083 178.836 176.870 -0.194 0.000 1.133 27 L CA 0.238 54.905 54.840 -0.288 0.000 0.816 27 L CB -0.076 41.922 42.059 -0.102 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.112 120.017 121.223 -0.157 0.000 2.249 28 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 28 L C 1.846 178.661 176.870 -0.092 0.000 1.090 28 L CA 1.387 56.169 54.840 -0.095 0.000 0.802 28 L CB 0.193 42.213 42.059 -0.065 0.000 0.947 28 L HN -0.068 nan 8.230 nan 0.000 0.453 29 V N -0.449 119.394 119.914 -0.118 0.000 3.660 29 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 29 V C 0.625 176.664 176.094 -0.091 0.000 1.317 29 V CA -0.157 62.111 62.300 -0.053 0.000 1.097 29 V CB -0.582 31.251 31.823 0.017 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.810 121.148 120.500 -0.269 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.076 176.128 176.300 -0.159 0.000 1.053 30 R CA 0.630 56.552 56.100 -0.296 0.000 0.705 30 R CB -2.450 27.814 30.300 -0.061 0.000 1.124 30 R HN 0.595 nan 8.270 nan 0.000 0.444 31 H N -1.751 117.181 119.070 -0.231 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.329 175.058 175.328 0.100 0.000 1.405 31 H CA -0.514 55.547 56.048 0.022 0.000 1.253 31 H CB 2.076 31.825 29.762 -0.021 0.000 1.932 31 H HN 0.152 nan 8.280 nan 0.000 0.602 32 c N 2.499 121.336 118.600 0.396 0.000 2.298 32 c HA 0.570 5.140 4.570 -0.000 0.000 0.323 32 c C -0.197 173.964 174.090 0.118 0.000 1.284 32 c CA -0.586 55.901 56.329 0.265 0.000 1.577 32 c CB -0.292 42.358 42.510 0.232 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.087 121.045 119.914 0.073 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.127 176.234 176.094 0.021 0.000 1.120 33 V CA -0.940 61.370 62.300 0.016 0.000 0.980 33 V CB 1.256 33.068 31.823 -0.017 0.000 1.033 33 V HN 1.083 nan 8.190 nan 0.000 0.429 34 A N 1.179 124.003 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 -0.000 0.000 0.251 34 A C 1.294 178.884 177.584 0.011 0.000 1.062 34 A CA 0.600 52.642 52.037 0.009 0.000 0.761 34 A CB -0.597 18.404 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 2.413 35 c HA -0.080 4.490 4.570 -0.000 0.000 0.292 35 c C 2.526 176.622 174.090 0.009 0.000 1.435 35 c CA 0.925 57.264 56.329 0.017 0.000 1.791 35 c CB -1.649 40.874 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.304 109.107 108.800 0.005 0.000 2.509 36 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 36 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 36 G C 1.449 176.347 174.900 -0.002 0.000 1.124 36 G CA 0.317 45.418 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.706 120.515 121.223 -0.004 0.000 2.240 37 L HA 0.202 4.542 4.340 -0.000 0.000 0.211 37 L C 0.144 177.009 176.870 -0.009 0.000 1.106 37 L CA 0.047 54.882 54.840 -0.009 0.000 0.793 37 L CB -0.115 41.935 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.127 121.347 121.223 -0.006 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 -0.050 54.787 54.840 -0.005 0.000 0.812 38 L CB 1.475 43.531 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.679 122.179 120.500 -0.001 0.000 2.215 39 R HA 0.555 4.895 4.340 -0.000 0.000 0.336 39 R C -0.506 175.796 176.300 0.002 0.000 0.996 39 R CA -0.400 55.700 56.100 0.001 0.000 0.847 39 R CB 0.820 31.120 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.009 115.566 114.554 0.005 0.000 2.864 40 T HA 0.498 4.848 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 -1.455 60.649 62.100 0.007 0.000 0.975 40 T CB 1.370 70.244 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