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_c 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 -0.206 0.000 1.109 17 T CA 0.000 62.003 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.412 nan 4.420 nan 0.000 0.270 18 P C 0.079 177.338 177.300 -0.069 0.000 1.227 18 P CA -0.342 62.680 63.100 -0.130 0.000 0.788 18 P CB 0.395 32.052 31.700 -0.071 0.000 0.926 19 c N -0.505 118.088 118.600 -0.012 0.000 2.345 19 c HA 0.329 4.899 4.570 -0.000 0.000 0.369 19 c C 0.842 174.947 174.090 0.025 0.000 1.273 19 c CA -0.845 55.503 56.329 0.031 0.000 2.310 19 c CB 0.924 43.491 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.026 122.959 119.914 0.030 0.000 2.901 20 V HA 0.089 4.209 4.120 -0.000 0.000 0.307 20 V C -1.891 174.217 176.094 0.024 0.000 1.084 20 V CA -0.345 61.969 62.300 0.022 0.000 1.184 20 V CB -0.130 31.707 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.231 nan 4.420 nan 0.000 0.268 21 P C 0.361 177.672 177.300 0.019 0.000 1.208 21 P CA 1.022 64.132 63.100 0.018 0.000 0.777 21 P CB 0.438 32.145 31.700 0.012 0.000 0.875 22 A N 0.192 123.024 122.820 0.020 0.000 2.952 22 A HA -0.236 4.084 4.320 -0.000 0.000 0.252 22 A C 0.277 177.875 177.584 0.023 0.000 1.323 22 A CA 1.224 53.273 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 0.606 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 0.530 4.880 4.350 -0.000 0.000 0.274 23 E C -0.519 176.122 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.547 31.275 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.614 121.260 118.600 0.076 0.000 2.354 24 c HA 0.498 5.068 4.570 -0.000 0.000 0.381 24 c C -0.439 173.762 174.090 0.185 0.000 1.240 24 c CA -0.592 55.802 56.329 0.110 0.000 2.089 24 c CB 0.521 43.075 42.510 0.074 0.000 2.234 24 c HN 0.729 nan 8.230 nan 0.000 0.544 25 F N 2.489 122.453 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 0.000 0.000 0.363 25 F C 0.325 176.142 175.800 0.029 0.000 1.122 25 F CA -0.641 57.376 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 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.325 126.503 120.400 -0.370 0.000 2.339 26 D HA 0.061 4.701 4.640 -0.000 0.000 0.256 26 D C 1.154 177.105 176.300 -0.581 0.000 1.214 26 D CA 0.204 54.002 54.000 -0.336 0.000 0.877 26 D CB 0.912 41.599 40.800 -0.189 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.842 124.849 121.223 -0.361 0.000 2.376 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 27 L C 2.105 178.857 176.870 -0.197 0.000 1.133 27 L CA 0.266 54.931 54.840 -0.291 0.000 0.816 27 L CB -0.088 41.910 42.059 -0.102 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.103 120.025 121.223 -0.159 0.000 2.209 28 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 28 L C 1.858 178.672 176.870 -0.093 0.000 1.094 28 L CA 1.390 56.173 54.840 -0.097 0.000 0.790 28 L CB 0.183 42.202 42.059 -0.066 0.000 0.932 28 L HN -0.067 nan 8.230 nan 0.000 0.447 29 V N -0.512 119.330 119.914 -0.120 0.000 3.660 29 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 29 V C 0.648 176.686 176.094 -0.093 0.000 1.317 29 V CA -0.143 62.124 62.300 -0.054 0.000 1.097 29 V CB -0.562 31.271 31.823 0.016 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.735 121.072 120.500 -0.272 0.000 3.416 30 R HA -0.183 4.157 4.340 -0.000 0.000 0.263 30 R C -0.069 176.133 176.300 -0.164 0.000 1.053 30 R CA 0.624 56.543 56.100 -0.301 0.000 0.705 30 R CB -2.470 27.792 30.300 -0.063 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.726 117.200 119.070 -0.239 0.000 2.949 31 H HA 0.453 5.009 4.556 -0.000 0.000 0.310 31 H C -0.313 175.075 175.328 0.099 0.000 1.405 31 H CA -0.524 55.536 56.048 0.019 0.000 1.253 31 H CB 2.059 31.807 29.762 -0.023 0.000 1.932 31 H HN 0.145 nan 8.280 nan 0.000 0.602 32 c N 2.534 121.369 118.600 0.393 0.000 2.298 32 c HA 0.562 5.132 4.570 -0.000 0.000 0.323 32 c C -0.192 173.968 174.090 0.117 0.000 1.284 32 c CA -0.592 55.895 56.329 0.263 0.000 1.577 32 c CB -0.349 42.299 42.510 0.231 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.124 121.082 119.914 0.073 0.000 3.007 33 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 33 V C 0.139 176.246 176.094 0.022 0.000 1.120 33 V CA -0.939 61.371 62.300 0.016 0.000 0.980 33 V CB 1.268 33.081 31.823 -0.017 0.000 1.033 33 V HN 1.070 nan 8.190 nan 0.000 0.429 34 A N 1.183 124.007 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 -0.000 0.000 0.251 34 A C 1.293 178.883 177.584 0.011 0.000 1.062 34 A CA 0.592 52.634 52.037 0.010 0.000 0.761 34 A CB -0.597 18.404 19.000 0.001 0.000 0.986 34 A HN 1.379 nan 8.150 nan 0.000 0.510 35 c N 2.610 121.221 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 -0.000 0.000 0.292 35 c C 2.520 176.615 174.090 0.009 0.000 1.435 35 c CA 0.935 57.275 56.329 0.018 0.000 1.791 35 c CB -1.644 40.879 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.269 109.073 108.800 0.005 0.000 2.534 36 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 36 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 36 G C 1.447 176.345 174.900 -0.002 0.000 1.128 36 G CA 0.302 45.403 45.100 0.002 0.000 0.784 36 G HN 0.567 nan 8.290 nan 0.000 0.542 37 L N -0.704 120.516 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 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 0.058 54.892 54.840 -0.009 0.000 0.793 37 L CB -0.110 41.940 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.092 121.311 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.090 176.780 176.870 -0.001 0.000 1.023 38 L CA -0.065 54.772 54.840 -0.005 0.000 0.812 38 L CB 1.490 43.546 42.059 -0.006 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.653 122.152 120.500 -0.001 0.000 2.215 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.336 39 R C -0.510 175.792 176.300 0.002 0.000 0.996 39 R CA -0.401 55.699 56.100 0.001 0.000 0.847 39 R CB 0.827 31.127 30.300 -0.001 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.016 115.573 114.554 0.005 0.000 2.864 40 T HA 0.496 4.846 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 -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.358 70.232 68.868 0.010 0.000 0.962 40 T HN 0.283 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