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_R 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 0.000 174.576 174.700 -0.206 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.083 177.341 177.300 -0.071 0.000 1.227 18 P CA -0.343 62.677 63.100 -0.133 0.000 0.788 18 P CB 0.391 32.047 31.700 -0.073 0.000 0.926 19 c N -0.509 118.082 118.600 -0.014 0.000 2.345 19 c HA 0.329 4.899 4.570 -0.000 0.000 0.369 19 c C 0.848 174.953 174.090 0.025 0.000 1.273 19 c CA -0.845 55.503 56.329 0.031 0.000 2.310 19 c CB 0.929 43.495 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.022 122.954 119.914 0.030 0.000 2.901 20 V HA 0.088 4.208 4.120 -0.000 0.000 0.307 20 V C -1.890 174.218 176.094 0.024 0.000 1.084 20 V CA -0.341 61.973 62.300 0.022 0.000 1.184 20 V CB -0.130 31.707 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.233 nan 4.420 nan 0.000 0.268 21 P C 0.354 177.666 177.300 0.019 0.000 1.208 21 P CA 1.025 64.136 63.100 0.017 0.000 0.777 21 P CB 0.443 32.150 31.700 0.012 0.000 0.875 22 A N 0.217 123.049 122.820 0.020 0.000 2.952 22 A HA -0.235 4.085 4.320 -0.000 0.000 0.252 22 A C 0.276 177.874 177.584 0.023 0.000 1.323 22 A CA 1.212 53.261 52.037 0.018 0.000 0.957 22 A CB -2.472 16.536 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.083 119.137 120.200 0.033 0.000 2.287 23 E HA 0.529 4.879 4.350 -0.000 0.000 0.274 23 E C -0.501 176.140 176.600 0.067 0.000 0.896 23 E CA -0.400 56.027 56.400 0.045 0.000 0.788 23 E CB 1.535 31.263 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.606 121.252 118.600 0.076 0.000 2.354 24 c HA 0.496 5.066 4.570 -0.000 0.000 0.381 24 c C -0.421 173.781 174.090 0.186 0.000 1.240 24 c CA -0.590 55.805 56.329 0.110 0.000 2.089 24 c CB 0.502 43.057 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.483 122.447 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 -0.000 0.000 0.363 25 F C 0.316 176.133 175.800 0.029 0.000 1.122 25 F CA -0.657 57.360 58.000 0.029 0.000 1.129 25 F CB 0.041 39.053 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.272 126.456 120.400 -0.361 0.000 2.339 26 D HA 0.063 4.703 4.640 -0.000 0.000 0.256 26 D C 1.138 177.098 176.300 -0.567 0.000 1.214 26 D CA 0.198 54.003 54.000 -0.326 0.000 0.877 26 D CB 0.919 41.608 40.800 -0.184 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.854 121.223 -0.355 0.000 2.376 27 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 27 L C 2.086 178.840 176.870 -0.193 0.000 1.133 27 L CA 0.244 54.911 54.840 -0.287 0.000 0.816 27 L CB -0.082 41.915 42.059 -0.103 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.125 120.004 121.223 -0.157 0.000 2.249 28 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 28 L C 1.850 178.665 176.870 -0.091 0.000 1.090 28 L CA 1.390 56.173 54.840 -0.095 0.000 0.802 28 L CB 0.191 42.211 42.059 -0.065 0.000 0.947 28 L HN -0.070 nan 8.230 nan 0.000 0.453 29 V N -0.426 119.418 119.914 -0.117 0.000 3.660 29 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 29 V C 0.629 176.670 176.094 -0.089 0.000 1.317 29 V CA -0.147 62.122 62.300 -0.052 0.000 1.097 29 V CB -0.574 31.259 31.823 0.017 0.000 0.863 29 V HN 0.438 nan 8.190 nan 0.000 0.438 30 R N 0.779 121.121 120.500 -0.264 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.072 176.130 176.300 -0.163 0.000 1.053 30 R CA 0.627 56.548 56.100 -0.299 0.000 0.705 30 R CB -2.447 27.813 30.300 -0.067 0.000 1.124 30 R HN 0.590 nan 8.270 nan 0.000 0.444 31 H N -1.715 117.215 119.070 -0.233 0.000 2.949 31 H HA 0.447 5.003 4.556 -0.000 0.000 0.310 31 H C -0.319 175.067 175.328 0.097 0.000 1.405 31 H CA -0.533 55.526 56.048 0.018 0.000 1.253 31 H CB 2.062 31.811 29.762 -0.022 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.548 121.382 118.600 0.390 0.000 2.298 32 c HA 0.559 5.129 4.570 -0.000 0.000 0.323 32 c C -0.188 173.972 174.090 0.116 0.000 1.284 32 c CA -0.594 55.892 56.329 0.262 0.000 1.577 32 c CB -0.373 42.275 42.510 0.229 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.143 121.101 119.914 0.074 0.000 3.007 33 V HA 0.913 5.033 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 -0.939 61.371 62.300 0.016 0.000 0.980 33 V CB 1.269 33.082 31.823 -0.017 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.247 124.071 122.820 0.007 0.000 2.573 34 A HA 0.124 4.444 4.320 -0.000 0.000 0.250 34 A C 1.298 178.888 177.584 0.011 0.000 1.049 34 A CA 0.601 52.644 52.037 0.009 0.000 0.767 34 A CB -0.629 18.372 19.000 0.001 0.000 0.965 34 A HN 1.383 nan 8.150 nan 0.000 0.514 35 c N 2.620 121.231 118.600 0.018 0.000 2.399 35 c HA -0.083 4.487 4.570 -0.000 0.000 0.296 35 c C 2.516 176.611 174.090 0.009 0.000 1.415 35 c CA 0.942 57.282 56.329 0.018 0.000 1.798 35 c CB -1.651 40.872 42.510 0.022 0.000 1.802 35 c HN 1.004 nan 8.230 nan 0.000 0.549 36 G N 0.267 109.071 108.800 0.005 0.000 2.534 36 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 36 G HA3 -0.062 3.898 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 0.296 45.397 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.687 120.534 121.223 -0.004 0.000 2.240 37 L HA 0.201 4.541 4.340 -0.000 0.000 0.211 37 L C 0.144 177.008 176.870 -0.009 0.000 1.106 37 L CA 0.056 54.891 54.840 -0.009 0.000 0.793 37 L CB -0.120 41.930 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.109 121.329 121.223 -0.005 0.000 2.296 38 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 38 L C -0.086 176.784 176.870 -0.000 0.000 1.023 38 L CA -0.058 54.779 54.840 -0.005 0.000 0.812 38 L CB 1.480 43.536 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.652 122.151 120.500 -0.001 0.000 2.215 39 R HA 0.563 4.903 4.340 -0.000 0.000 0.336 39 R C -0.513 175.788 176.300 0.002 0.000 0.996 39 R CA -0.408 55.693 56.100 0.001 0.000 0.847 39 R CB 0.849 31.149 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.015 115.572 114.554 0.005 0.000 2.864 40 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 40 T C -1.539 173.165 174.700 0.007 0.000 1.011 40 T CA -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.360 70.234 68.868 0.010 0.000 0.962 40 T HN 0.284 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