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_X 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 -0.205 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.410 nan 4.420 nan 0.000 0.270 18 P C 0.092 177.351 177.300 -0.069 0.000 1.227 18 P CA -0.343 62.679 63.100 -0.131 0.000 0.788 18 P CB 0.394 32.051 31.700 -0.072 0.000 0.926 19 c N -0.465 118.127 118.600 -0.013 0.000 2.345 19 c HA 0.326 4.896 4.570 0.000 0.000 0.369 19 c C 0.854 174.959 174.090 0.025 0.000 1.273 19 c CA -0.841 55.506 56.329 0.031 0.000 2.310 19 c CB 0.909 43.475 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.018 122.951 119.914 0.031 0.000 2.872 20 V HA 0.094 4.214 4.120 0.000 0.000 0.307 20 V C -1.895 174.213 176.094 0.024 0.000 1.072 20 V CA -0.364 61.949 62.300 0.023 0.000 1.148 20 V CB -0.106 31.731 31.823 0.024 0.000 0.954 20 V HN 0.772 nan 8.190 nan 0.000 0.490 21 P HA 0.235 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 1.014 64.124 63.100 0.018 0.000 0.777 21 P CB 0.447 32.154 31.700 0.012 0.000 0.875 22 A N 0.214 123.046 122.820 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 1.200 53.248 52.037 0.019 0.000 0.957 22 A CB -2.476 16.532 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.099 119.121 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 0.000 0.000 0.274 23 E C -0.507 176.133 176.600 0.067 0.000 0.896 23 E CA -0.396 56.032 56.400 0.045 0.000 0.788 23 E CB 1.537 31.266 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.587 121.233 118.600 0.077 0.000 2.354 24 c HA 0.499 5.069 4.570 0.000 0.000 0.381 24 c C -0.430 173.772 174.090 0.186 0.000 1.240 24 c CA -0.588 55.807 56.329 0.110 0.000 2.089 24 c CB 0.513 43.068 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.462 122.425 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 0.000 0.000 0.363 25 F C 0.320 176.138 175.800 0.029 0.000 1.122 25 F CA -0.661 57.356 58.000 0.029 0.000 1.129 25 F CB 0.047 39.059 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.314 126.498 120.400 -0.361 0.000 2.338 26 D HA 0.059 4.699 4.640 0.000 0.000 0.255 26 D C 1.163 177.119 176.300 -0.574 0.000 1.237 26 D CA 0.218 54.020 54.000 -0.330 0.000 0.883 26 D CB 0.889 41.578 40.800 -0.186 0.000 1.087 26 D HN 0.713 nan 8.370 nan 0.000 0.485 27 L N 3.836 124.844 121.223 -0.358 0.000 2.376 27 L HA -0.130 4.210 4.340 0.000 0.000 0.219 27 L C 2.095 178.847 176.870 -0.197 0.000 1.133 27 L CA 0.268 54.933 54.840 -0.291 0.000 0.816 27 L CB -0.090 41.908 42.059 -0.102 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.130 119.998 121.223 -0.159 0.000 2.249 28 L HA -0.002 4.338 4.340 0.000 0.000 0.207 28 L C 1.846 178.660 176.870 -0.093 0.000 1.090 28 L CA 1.381 56.163 54.840 -0.096 0.000 0.802 28 L CB 0.195 42.214 42.059 -0.066 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.475 119.367 119.914 -0.120 0.000 3.660 29 V HA 0.188 4.308 4.120 0.000 0.000 0.276 29 V C 0.629 176.667 176.094 -0.092 0.000 1.317 29 V CA -0.159 62.108 62.300 -0.054 0.000 1.097 29 V CB -0.565 31.267 31.823 0.016 0.000 0.863 29 V HN 0.434 nan 8.190 nan 0.000 0.438 30 R N 0.806 121.142 120.500 -0.273 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.072 176.125 176.300 -0.172 0.000 1.053 30 R CA 0.630 56.545 56.100 -0.309 0.000 0.705 30 R CB -2.445 27.814 30.300 -0.068 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.734 117.190 119.070 -0.243 0.000 2.949 31 H HA 0.449 5.005 4.556 -0.000 0.000 0.310 31 H C -0.322 175.062 175.328 0.094 0.000 1.405 31 H CA -0.526 55.531 56.048 0.014 0.000 1.253 31 H CB 2.066 31.813 29.762 -0.025 0.000 1.932 31 H HN 0.150 nan 8.280 nan 0.000 0.602 32 c N 2.526 121.362 118.600 0.392 0.000 2.298 32 c HA 0.566 5.136 4.570 0.000 0.000 0.323 32 c C -0.203 173.957 174.090 0.117 0.000 1.284 32 c CA -0.586 55.901 56.329 0.264 0.000 1.577 32 c CB -0.340 42.309 42.510 0.231 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.116 121.074 119.914 0.074 0.000 3.007 33 V HA 0.912 5.032 4.120 0.000 0.000 0.311 33 V C 0.137 176.244 176.094 0.022 0.000 1.120 33 V CA -0.946 61.364 62.300 0.017 0.000 0.980 33 V CB 1.259 33.072 31.823 -0.017 0.000 1.033 33 V HN 1.073 nan 8.190 nan 0.000 0.429 34 A N 1.184 124.008 122.820 0.007 0.000 2.561 34 A HA 0.129 4.449 4.320 0.000 0.000 0.251 34 A C 1.300 178.891 177.584 0.011 0.000 1.062 34 A CA 0.599 52.642 52.037 0.010 0.000 0.761 34 A CB -0.622 18.378 19.000 0.001 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.616 121.227 118.600 0.018 0.000 2.399 35 c HA -0.088 4.482 4.570 0.000 0.000 0.296 35 c C 2.522 176.617 174.090 0.009 0.000 1.415 35 c CA 0.953 57.293 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 0.258 109.062 108.800 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 1.444 176.343 174.900 -0.002 0.000 1.128 36 G CA 0.306 45.407 45.100 0.002 0.000 0.784 36 G HN 0.569 nan 8.290 nan 0.000 0.542 37 L N -0.702 120.519 121.223 -0.004 0.000 2.240 37 L HA 0.209 4.549 4.340 0.000 0.000 0.211 37 L C 0.140 177.005 176.870 -0.009 0.000 1.106 37 L CA 0.039 54.874 54.840 -0.009 0.000 0.793 37 L CB -0.103 41.947 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.138 121.358 121.223 -0.005 0.000 2.296 38 L HA 0.343 4.683 4.340 0.000 0.000 0.286 38 L C -0.080 176.790 176.870 -0.000 0.000 1.023 38 L CA -0.045 54.792 54.840 -0.005 0.000 0.812 38 L CB 1.474 43.530 42.059 -0.005 0.000 1.223 38 L HN -0.039 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 0.553 4.893 4.340 0.000 0.000 0.337 39 R C -0.506 175.796 176.300 0.002 0.000 1.010 39 R CA -0.400 55.700 56.100 0.001 0.000 0.871 39 R CB 0.815 31.114 30.300 -0.000 0.000 1.134 39 R HN 0.681 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 0.497 4.847 4.350 0.000 0.000 0.299 40 T C -1.535 173.169 174.700 0.007 0.000 1.011 40 T CA -1.453 60.651 62.100 0.007 0.000 0.975 40 T CB 1.357 70.231 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