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_b 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 0.000 174.578 174.700 -0.203 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.116 0.000 0.612 18 P HA 0.406 nan 4.420 nan 0.000 0.270 18 P C 0.090 177.349 177.300 -0.068 0.000 1.221 18 P CA -0.340 62.683 63.100 -0.128 0.000 0.788 18 P CB 0.393 32.051 31.700 -0.071 0.000 0.904 19 c N -0.497 118.096 118.600 -0.012 0.000 2.345 19 c HA 0.332 4.902 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 55.505 56.329 0.031 0.000 2.310 19 c CB 0.919 43.485 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 2.987 122.919 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 4.120 0.000 0.000 0.307 20 V C -1.895 174.213 176.094 0.024 0.000 1.084 20 V CA -0.353 61.961 62.300 0.022 0.000 1.184 20 V CB -0.132 31.705 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.232 nan 4.420 nan 0.000 0.268 21 P C 0.352 177.664 177.300 0.020 0.000 1.208 21 P CA 1.023 64.133 63.100 0.018 0.000 0.777 21 P CB 0.434 32.141 31.700 0.012 0.000 0.875 22 A N 0.183 123.015 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.273 177.871 177.584 0.024 0.000 1.323 22 A CA 1.209 53.257 52.037 0.019 0.000 0.957 22 A CB -2.475 16.534 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.092 119.128 120.200 0.033 0.000 2.287 23 E HA 0.529 4.879 4.350 0.000 0.000 0.274 23 E C -0.505 176.135 176.600 0.067 0.000 0.896 23 E CA -0.396 56.032 56.400 0.045 0.000 0.788 23 E CB 1.540 31.268 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.584 121.230 118.600 0.077 0.000 2.423 24 c HA 0.501 5.071 4.570 0.000 0.000 0.378 24 c C -0.443 173.758 174.090 0.185 0.000 1.244 24 c CA -0.593 55.802 56.329 0.110 0.000 1.978 24 c CB 0.525 43.080 42.510 0.075 0.000 2.252 24 c HN 0.729 nan 8.230 nan 0.000 0.526 25 F N 2.452 122.416 119.950 0.022 0.000 2.371 25 F HA 0.286 4.813 4.527 -0.000 0.000 0.363 25 F C 0.307 176.124 175.800 0.029 0.000 1.122 25 F CA -0.656 57.361 58.000 0.029 0.000 1.129 25 F CB 0.058 39.070 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.272 126.449 120.400 -0.372 0.000 2.339 26 D HA 0.063 4.703 4.640 0.000 0.000 0.256 26 D C 1.128 177.085 176.300 -0.573 0.000 1.214 26 D CA 0.207 54.008 54.000 -0.333 0.000 0.877 26 D CB 0.911 41.598 40.800 -0.189 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.855 121.223 -0.353 0.000 2.376 27 L HA -0.118 4.222 4.340 0.000 0.000 0.219 27 L C 2.076 178.831 176.870 -0.191 0.000 1.133 27 L CA 0.231 54.900 54.840 -0.285 0.000 0.816 27 L CB -0.073 41.926 42.059 -0.099 0.000 0.933 27 L HN 0.421 nan 8.230 nan 0.000 0.449 28 L N -1.160 119.969 121.223 -0.156 0.000 2.249 28 L HA 0.007 4.347 4.340 0.000 0.000 0.207 28 L C 1.835 178.651 176.870 -0.091 0.000 1.090 28 L CA 1.352 56.135 54.840 -0.095 0.000 0.802 28 L CB 0.218 42.238 42.059 -0.065 0.000 0.947 28 L HN -0.071 nan 8.230 nan 0.000 0.453 29 V N -0.452 119.391 119.914 -0.118 0.000 3.660 29 V HA 0.189 4.309 4.120 0.000 0.000 0.276 29 V C 0.619 176.657 176.094 -0.092 0.000 1.317 29 V CA -0.163 62.105 62.300 -0.053 0.000 1.097 29 V CB -0.566 31.267 31.823 0.017 0.000 0.863 29 V HN 0.434 nan 8.190 nan 0.000 0.438 30 R N 0.805 121.143 120.500 -0.269 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.075 176.122 176.300 -0.172 0.000 1.053 30 R CA 0.626 56.544 56.100 -0.303 0.000 0.705 30 R CB -2.449 27.812 30.300 -0.065 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.727 117.199 119.070 -0.239 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.319 175.066 175.328 0.094 0.000 1.405 31 H CA -0.527 55.530 56.048 0.015 0.000 1.253 31 H CB 2.065 31.813 29.762 -0.025 0.000 1.932 31 H HN 0.151 nan 8.280 nan 0.000 0.602 32 c N 2.534 121.369 118.600 0.392 0.000 2.298 32 c HA 0.559 5.129 4.570 0.000 0.000 0.323 32 c C -0.186 173.975 174.090 0.118 0.000 1.284 32 c CA -0.599 55.888 56.329 0.263 0.000 1.577 32 c CB -0.341 42.308 42.510 0.231 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.141 121.099 119.914 0.073 0.000 3.007 33 V HA 0.917 5.037 4.120 0.000 0.000 0.311 33 V C 0.146 176.253 176.094 0.022 0.000 1.120 33 V CA -0.928 61.382 62.300 0.016 0.000 0.980 33 V CB 1.271 33.085 31.823 -0.016 0.000 1.033 33 V HN 1.071 nan 8.190 nan 0.000 0.429 34 A N 1.260 124.085 122.820 0.007 0.000 2.561 34 A HA 0.136 4.456 4.320 0.000 0.000 0.251 34 A C 1.292 178.882 177.584 0.011 0.000 1.062 34 A CA 0.590 52.632 52.037 0.010 0.000 0.761 34 A CB -0.571 18.430 19.000 0.001 0.000 0.986 34 A HN 1.378 nan 8.150 nan 0.000 0.510 35 c N 2.605 121.216 118.600 0.018 0.000 2.413 35 c HA -0.075 4.495 4.570 0.000 0.000 0.292 35 c C 2.520 176.616 174.090 0.009 0.000 1.435 35 c CA 0.921 57.261 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 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.277 109.080 108.800 0.005 0.000 2.534 36 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 36 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 36 G C 1.445 176.344 174.900 -0.002 0.000 1.128 36 G CA 0.306 45.407 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.702 120.518 121.223 -0.004 0.000 2.240 37 L HA 0.209 4.549 4.340 0.000 0.000 0.211 37 L C 0.134 176.998 176.870 -0.009 0.000 1.106 37 L CA 0.043 54.877 54.840 -0.009 0.000 0.793 37 L CB -0.098 41.952 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.122 121.342 121.223 -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 -0.056 54.781 54.840 -0.005 0.000 0.812 38 L CB 1.478 43.534 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.678 122.177 120.500 -0.001 0.000 2.215 39 R HA 0.552 4.892 4.340 0.000 0.000 0.337 39 R C -0.501 175.800 176.300 0.002 0.000 1.010 39 R CA -0.397 55.704 56.100 0.001 0.000 0.871 39 R CB 0.799 31.099 30.300 -0.000 0.000 1.134 39 R HN 0.682 nan 8.270 nan 0.000 0.477 40 T N 1.009 115.566 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 0.000 0.000 0.299 40 T C -1.534 173.171 174.700 0.007 0.000 1.011 40 T CA -1.459 60.645 62.100 0.007 0.000 0.975 40 T CB 1.361 70.235 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