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_j 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 68.800 68.868 -0.114 0.000 0.612 18 P HA 0.403 nan 4.420 nan 0.000 0.270 18 P C 0.096 177.355 177.300 -0.068 0.000 1.221 18 P CA -0.339 62.683 63.100 -0.130 0.000 0.788 18 P CB 0.391 32.048 31.700 -0.072 0.000 0.904 19 c N -0.493 118.100 118.600 -0.012 0.000 2.345 19 c HA 0.329 4.899 4.570 0.000 0.000 0.369 19 c C 0.853 174.958 174.090 0.025 0.000 1.273 19 c CA -0.848 55.500 56.329 0.032 0.000 2.310 19 c CB 0.902 43.469 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 2.996 122.928 119.914 0.031 0.000 2.901 20 V HA 0.090 4.210 4.120 0.000 0.000 0.307 20 V C -1.894 174.215 176.094 0.024 0.000 1.084 20 V CA -0.349 61.965 62.300 0.022 0.000 1.184 20 V CB -0.135 31.703 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.238 nan 4.420 nan 0.000 0.268 21 P C 0.347 177.659 177.300 0.019 0.000 1.208 21 P CA 1.016 64.126 63.100 0.017 0.000 0.777 21 P CB 0.445 32.152 31.700 0.012 0.000 0.875 22 A N 0.199 123.031 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.269 177.867 177.584 0.023 0.000 1.323 22 A CA 1.202 53.250 52.037 0.018 0.000 0.957 22 A CB -2.475 16.533 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.103 119.117 120.200 0.033 0.000 2.287 23 E HA 0.528 4.878 4.350 0.000 0.000 0.274 23 E C -0.508 176.131 176.600 0.066 0.000 0.896 23 E CA -0.393 56.033 56.400 0.045 0.000 0.788 23 E CB 1.539 31.266 29.700 0.046 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.593 121.239 118.600 0.076 0.000 2.354 24 c HA 0.500 5.070 4.570 0.000 0.000 0.381 24 c C -0.434 173.767 174.090 0.185 0.000 1.240 24 c CA -0.590 55.805 56.329 0.110 0.000 2.089 24 c CB 0.519 43.074 42.510 0.075 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.464 122.427 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 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 -0.637 57.381 58.000 0.029 0.000 1.129 25 F CB 0.053 39.065 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.283 126.464 120.400 -0.365 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.134 177.092 176.300 -0.570 0.000 1.214 26 D CA 0.206 54.008 54.000 -0.330 0.000 0.877 26 D CB 0.919 41.606 40.800 -0.188 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.855 124.868 121.223 -0.351 0.000 2.376 27 L HA -0.121 4.219 4.340 0.000 0.000 0.219 27 L C 2.085 178.840 176.870 -0.192 0.000 1.133 27 L CA 0.229 54.899 54.840 -0.282 0.000 0.816 27 L CB -0.081 41.920 42.059 -0.096 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.081 120.048 121.223 -0.156 0.000 2.202 28 L HA -0.002 4.338 4.340 0.000 0.000 0.205 28 L C 1.864 178.679 176.870 -0.092 0.000 1.083 28 L CA 1.408 56.191 54.840 -0.095 0.000 0.790 28 L CB 0.174 42.194 42.059 -0.065 0.000 0.942 28 L HN -0.068 nan 8.230 nan 0.000 0.452 29 V N -0.398 119.445 119.914 -0.118 0.000 3.660 29 V HA 0.180 4.300 4.120 0.000 0.000 0.276 29 V C 0.627 176.664 176.094 -0.095 0.000 1.317 29 V CA -0.140 62.127 62.300 -0.055 0.000 1.097 29 V CB -0.601 31.230 31.823 0.014 0.000 0.863 29 V HN 0.442 nan 8.190 nan 0.000 0.438 30 R N 0.781 121.119 120.500 -0.271 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.069 176.124 176.300 -0.179 0.000 1.053 30 R CA 0.631 56.546 56.100 -0.308 0.000 0.705 30 R CB -2.449 27.809 30.300 -0.070 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.731 117.190 119.070 -0.249 0.000 2.949 31 H HA 0.452 5.008 4.556 0.000 0.000 0.310 31 H C -0.322 175.057 175.328 0.086 0.000 1.405 31 H CA -0.528 55.525 56.048 0.008 0.000 1.253 31 H CB 2.064 31.809 29.762 -0.028 0.000 1.932 31 H HN 0.151 nan 8.280 nan 0.000 0.602 32 c N 2.507 121.338 118.600 0.385 0.000 2.298 32 c HA 0.566 5.136 4.570 0.000 0.000 0.323 32 c C -0.205 173.952 174.090 0.113 0.000 1.284 32 c CA -0.595 55.889 56.329 0.259 0.000 1.577 32 c CB -0.310 42.338 42.510 0.230 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.113 121.069 119.914 0.070 0.000 3.007 33 V HA 0.915 5.035 4.120 0.000 0.000 0.311 33 V C 0.138 176.245 176.094 0.020 0.000 1.120 33 V CA -0.932 61.376 62.300 0.014 0.000 0.980 33 V CB 1.260 33.071 31.823 -0.019 0.000 1.033 33 V HN 1.080 nan 8.190 nan 0.000 0.429 34 A N 1.250 124.074 122.820 0.006 0.000 2.561 34 A HA 0.131 4.451 4.320 0.000 0.000 0.251 34 A C 1.296 178.886 177.584 0.011 0.000 1.062 34 A CA 0.601 52.644 52.037 0.009 0.000 0.761 34 A CB -0.584 18.416 19.000 0.000 0.000 0.986 34 A HN 1.387 nan 8.150 nan 0.000 0.510 35 c N 2.608 121.219 118.600 0.018 0.000 2.413 35 c HA -0.077 4.493 4.570 0.000 0.000 0.292 35 c C 2.524 176.619 174.090 0.009 0.000 1.435 35 c CA 0.914 57.254 56.329 0.018 0.000 1.791 35 c CB -1.643 40.880 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.291 109.094 108.800 0.005 0.000 2.509 36 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 36 G HA3 -0.067 3.893 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 0.313 45.414 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.715 120.505 121.223 -0.004 0.000 2.240 37 L HA 0.211 4.551 4.340 0.000 0.000 0.211 37 L C 0.129 176.994 176.870 -0.009 0.000 1.106 37 L CA 0.037 54.871 54.840 -0.009 0.000 0.793 37 L CB -0.097 41.953 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.114 121.334 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.087 176.783 176.870 -0.000 0.000 1.023 38 L CA -0.065 54.772 54.840 -0.005 0.000 0.812 38 L CB 1.484 43.540 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.658 122.157 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 0.000 0.000 0.337 39 R C -0.510 175.792 176.300 0.002 0.000 1.010 39 R CA -0.402 55.699 56.100 0.001 0.000 0.871 39 R CB 0.823 31.122 30.300 -0.000 0.000 1.134 39 R HN 0.684 nan 8.270 nan 0.000 0.477 40 T N 1.005 115.562 114.554 0.005 0.000 2.864 40 T HA 0.495 4.846 4.350 0.000 0.000 0.299 40 T C -1.531 173.173 174.700 0.007 0.000 1.011 40 T CA -1.455 60.649 62.100 0.007 0.000 0.975 40 T CB 1.353 70.227 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