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 -0.204 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 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.088 177.346 177.300 -0.070 0.000 1.221 18 P CA -0.340 62.681 63.100 -0.131 0.000 0.788 18 P CB 0.392 32.049 31.700 -0.072 0.000 0.904 19 c N -0.518 118.074 118.600 -0.014 0.000 2.345 19 c HA 0.332 4.902 4.570 0.000 0.000 0.369 19 c C 0.848 174.953 174.090 0.024 0.000 1.273 19 c CA -0.843 55.504 56.329 0.030 0.000 2.310 19 c CB 0.929 43.495 42.510 0.093 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.010 122.943 119.914 0.030 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 -0.342 61.972 62.300 0.022 0.000 1.184 20 V CB -0.119 31.718 31.823 0.023 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.236 nan 4.420 nan 0.000 0.268 21 P C 0.351 177.662 177.300 0.019 0.000 1.208 21 P CA 1.015 64.125 63.100 0.017 0.000 0.777 21 P CB 0.446 32.153 31.700 0.012 0.000 0.875 22 A N 0.179 123.011 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.274 177.872 177.584 0.023 0.000 1.323 22 A CA 1.212 53.260 52.037 0.019 0.000 0.957 22 A CB -2.474 16.535 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.108 119.112 120.200 0.033 0.000 2.287 23 E HA 0.530 4.880 4.350 0.000 0.000 0.274 23 E C -0.529 176.111 176.600 0.067 0.000 0.896 23 E CA -0.397 56.031 56.400 0.045 0.000 0.788 23 E CB 1.558 31.286 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.602 121.248 118.600 0.077 0.000 2.423 24 c HA 0.499 5.069 4.570 0.000 0.000 0.378 24 c C -0.445 173.757 174.090 0.186 0.000 1.244 24 c CA -0.598 55.797 56.329 0.110 0.000 1.978 24 c CB 0.529 43.084 42.510 0.075 0.000 2.252 24 c HN 0.728 nan 8.230 nan 0.000 0.526 25 F N 2.495 122.458 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.321 176.139 175.800 0.029 0.000 1.122 25 F CA -0.638 57.379 58.000 0.029 0.000 1.129 25 F CB 0.057 39.069 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.297 126.479 120.400 -0.364 0.000 2.339 26 D HA 0.064 4.704 4.640 0.000 0.000 0.256 26 D C 1.130 177.088 176.300 -0.570 0.000 1.214 26 D CA 0.194 53.996 54.000 -0.329 0.000 0.877 26 D CB 0.916 41.604 40.800 -0.187 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.842 124.852 121.223 -0.355 0.000 2.376 27 L HA -0.121 4.219 4.340 0.000 0.000 0.219 27 L C 2.082 178.836 176.870 -0.194 0.000 1.133 27 L CA 0.237 54.904 54.840 -0.288 0.000 0.816 27 L CB -0.078 41.920 42.059 -0.101 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.110 120.019 121.223 -0.157 0.000 2.202 28 L HA 0.001 4.341 4.340 0.000 0.000 0.205 28 L C 1.853 178.667 176.870 -0.093 0.000 1.083 28 L CA 1.382 56.164 54.840 -0.096 0.000 0.790 28 L CB 0.191 42.211 42.059 -0.066 0.000 0.942 28 L HN -0.069 nan 8.230 nan 0.000 0.452 29 V N -0.424 119.419 119.914 -0.119 0.000 3.660 29 V HA 0.185 4.305 4.120 0.000 0.000 0.276 29 V C 0.629 176.667 176.094 -0.093 0.000 1.317 29 V CA -0.149 62.119 62.300 -0.054 0.000 1.097 29 V CB -0.596 31.237 31.823 0.016 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.780 121.117 120.500 -0.271 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.071 176.125 176.300 -0.172 0.000 1.053 30 R CA 0.628 56.545 56.100 -0.305 0.000 0.705 30 R CB -2.451 27.808 30.300 -0.068 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.737 117.187 119.070 -0.243 0.000 2.949 31 H HA 0.450 5.006 4.556 -0.000 0.000 0.310 31 H C -0.316 175.069 175.328 0.095 0.000 1.405 31 H CA -0.522 55.534 56.048 0.014 0.000 1.253 31 H CB 2.071 31.818 29.762 -0.024 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.517 121.352 118.600 0.392 0.000 2.298 32 c HA 0.566 5.136 4.570 0.000 0.000 0.323 32 c C -0.191 173.969 174.090 0.117 0.000 1.284 32 c CA -0.588 55.899 56.329 0.264 0.000 1.577 32 c CB -0.321 42.328 42.510 0.231 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.103 121.061 119.914 0.073 0.000 3.007 33 V HA 0.915 5.035 4.120 0.000 0.000 0.311 33 V C 0.131 176.238 176.094 0.022 0.000 1.120 33 V CA -0.941 61.368 62.300 0.016 0.000 0.980 33 V CB 1.264 33.077 31.823 -0.017 0.000 1.033 33 V HN 1.074 nan 8.190 nan 0.000 0.429 34 A N 1.157 123.981 122.820 0.007 0.000 2.561 34 A HA 0.138 4.458 4.320 0.000 0.000 0.251 34 A C 1.297 178.888 177.584 0.011 0.000 1.062 34 A CA 0.594 52.637 52.037 0.010 0.000 0.761 34 A CB -0.596 18.405 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 2.399 35 c HA -0.085 4.485 4.570 0.000 0.000 0.296 35 c C 2.527 176.622 174.090 0.009 0.000 1.415 35 c CA 0.959 57.298 56.329 0.018 0.000 1.798 35 c CB -1.637 40.886 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.250 109.053 108.800 0.006 0.000 2.509 36 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 36 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 36 G C 1.440 176.339 174.900 -0.002 0.000 1.124 36 G CA 0.308 45.409 45.100 0.002 0.000 0.776 36 G HN 0.570 nan 8.290 nan 0.000 0.547 37 L N -0.722 120.498 121.223 -0.004 0.000 2.240 37 L HA 0.216 4.556 4.340 0.000 0.000 0.211 37 L C 0.123 176.987 176.870 -0.009 0.000 1.106 37 L CA 0.034 54.868 54.840 -0.009 0.000 0.793 37 L CB -0.088 41.963 42.059 -0.015 0.000 0.927 37 L HN 0.047 nan 8.230 nan 0.000 0.446 38 L N 0.125 121.345 121.223 -0.005 0.000 2.313 38 L HA 0.347 4.687 4.340 0.000 0.000 0.283 38 L C -0.086 176.784 176.870 -0.000 0.000 1.013 38 L CA -0.063 54.774 54.840 -0.005 0.000 0.816 38 L CB 1.499 43.555 42.059 -0.005 0.000 1.236 38 L HN -0.041 nan 8.230 nan 0.000 0.419 39 R N 1.674 122.174 120.500 -0.001 0.000 2.215 39 R HA 0.553 4.893 4.340 0.000 0.000 0.337 39 R C -0.507 175.795 176.300 0.002 0.000 1.010 39 R CA -0.399 55.702 56.100 0.001 0.000 0.871 39 R CB 0.807 31.107 30.300 -0.000 0.000 1.134 39 R HN 0.680 nan 8.270 nan 0.000 0.477 40 T N 1.013 115.570 114.554 0.005 0.000 2.833 40 T HA 0.495 4.845 4.350 0.000 0.000 0.297 40 T C -1.531 173.174 174.700 0.007 0.000 1.015 40 T CA -1.458 60.646 62.100 0.007 0.000 0.963 40 T CB 1.357 70.231 68.868 0.010 0.000 0.955 40 T HN 0.283 nan 8.240 nan 0.000 0.449 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