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_t 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 62.003 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.117 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.080 177.340 177.300 -0.067 0.000 1.227 18 P CA -0.340 62.683 63.100 -0.129 0.000 0.788 18 P CB 0.397 32.054 31.700 -0.071 0.000 0.926 19 c N -0.437 118.157 118.600 -0.011 0.000 2.345 19 c HA 0.326 4.896 4.570 0.000 0.000 0.369 19 c C 0.868 174.974 174.090 0.026 0.000 1.273 19 c CA -0.842 55.507 56.329 0.033 0.000 2.310 19 c CB 0.928 43.495 42.510 0.095 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 2.999 122.932 119.914 0.031 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.900 174.208 176.094 0.025 0.000 1.084 20 V CA -0.348 61.966 62.300 0.023 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 0.250 nan 4.420 nan 0.000 0.269 21 P C 0.334 177.646 177.300 0.020 0.000 1.215 21 P CA 1.015 64.125 63.100 0.018 0.000 0.780 21 P CB 0.476 32.184 31.700 0.012 0.000 0.898 22 A N 0.304 123.136 122.820 0.020 0.000 2.952 22 A HA -0.231 4.089 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 1.169 53.217 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 0.602 nan 8.150 nan 0.000 0.799 23 E N -1.063 119.157 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 0.000 0.000 0.274 23 E C -0.491 176.150 176.600 0.067 0.000 0.896 23 E CA -0.397 56.030 56.400 0.045 0.000 0.788 23 E CB 1.527 31.255 29.700 0.047 0.000 1.244 23 E HN 0.526 nan 8.360 nan 0.000 0.408 24 c N 2.596 121.241 118.600 0.076 0.000 2.354 24 c HA 0.495 5.065 4.570 0.000 0.000 0.381 24 c C -0.407 173.794 174.090 0.184 0.000 1.240 24 c CA -0.582 55.812 56.329 0.109 0.000 2.089 24 c CB 0.484 43.038 42.510 0.074 0.000 2.234 24 c HN 0.724 nan 8.230 nan 0.000 0.544 25 F N 2.463 122.426 119.950 0.022 0.000 2.371 25 F HA 0.284 4.811 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 -0.670 57.347 58.000 0.029 0.000 1.129 25 F CB 0.048 39.060 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.290 126.466 120.400 -0.373 0.000 2.339 26 D HA 0.064 4.704 4.640 0.000 0.000 0.256 26 D C 1.143 177.097 176.300 -0.576 0.000 1.214 26 D CA 0.199 53.999 54.000 -0.333 0.000 0.877 26 D CB 0.917 41.605 40.800 -0.188 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.838 124.845 121.223 -0.360 0.000 2.376 27 L HA -0.125 4.215 4.340 0.000 0.000 0.219 27 L C 2.085 178.838 176.870 -0.195 0.000 1.133 27 L CA 0.247 54.912 54.840 -0.291 0.000 0.816 27 L CB -0.081 41.916 42.059 -0.104 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.090 120.038 121.223 -0.158 0.000 2.202 28 L HA -0.003 4.337 4.340 0.000 0.000 0.205 28 L C 1.859 178.674 176.870 -0.092 0.000 1.083 28 L CA 1.404 56.187 54.840 -0.096 0.000 0.790 28 L CB 0.178 42.198 42.059 -0.066 0.000 0.942 28 L HN -0.068 nan 8.230 nan 0.000 0.452 29 V N -0.436 119.407 119.914 -0.118 0.000 3.660 29 V HA 0.183 4.303 4.120 0.000 0.000 0.276 29 V C 0.642 176.680 176.094 -0.093 0.000 1.317 29 V CA -0.141 62.127 62.300 -0.053 0.000 1.097 29 V CB -0.586 31.247 31.823 0.017 0.000 0.863 29 V HN 0.440 nan 8.190 nan 0.000 0.438 30 R N 0.750 121.089 120.500 -0.269 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.060 176.140 176.300 -0.167 0.000 1.053 30 R CA 0.632 56.552 56.100 -0.300 0.000 0.705 30 R CB -2.456 27.806 30.300 -0.064 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.718 117.212 119.070 -0.233 0.000 2.949 31 H HA 0.452 5.008 4.556 0.000 0.000 0.310 31 H C -0.310 175.075 175.328 0.095 0.000 1.405 31 H CA -0.531 55.528 56.048 0.018 0.000 1.253 31 H CB 2.055 31.803 29.762 -0.023 0.000 1.932 31 H HN 0.146 nan 8.280 nan 0.000 0.602 32 c N 2.529 121.363 118.600 0.390 0.000 2.298 32 c HA 0.564 5.134 4.570 0.000 0.000 0.323 32 c C -0.199 173.962 174.090 0.117 0.000 1.284 32 c CA -0.588 55.898 56.329 0.262 0.000 1.577 32 c CB -0.344 42.305 42.510 0.230 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.110 121.068 119.914 0.073 0.000 3.007 33 V HA 0.916 5.036 4.120 0.000 0.000 0.311 33 V C 0.138 176.245 176.094 0.022 0.000 1.120 33 V CA -0.944 61.366 62.300 0.017 0.000 0.980 33 V CB 1.261 33.075 31.823 -0.016 0.000 1.033 33 V HN 1.071 nan 8.190 nan 0.000 0.429 34 A N 1.130 123.954 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 0.000 0.000 0.251 34 A C 1.290 178.881 177.584 0.011 0.000 1.062 34 A CA 0.594 52.637 52.037 0.009 0.000 0.761 34 A CB -0.589 18.412 19.000 0.001 0.000 0.986 34 A HN 1.375 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 -0.077 4.493 4.570 0.000 0.000 0.292 35 c C 2.518 176.613 174.090 0.009 0.000 1.435 35 c CA 0.939 57.279 56.329 0.018 0.000 1.791 35 c CB -1.637 40.886 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.247 109.050 108.800 0.005 0.000 2.534 36 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 36 G HA3 -0.061 3.899 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 0.301 45.402 45.100 0.002 0.000 0.784 36 G HN 0.567 nan 8.290 nan 0.000 0.542 37 L N -0.700 120.521 121.223 -0.004 0.000 2.240 37 L HA 0.210 4.550 4.340 0.000 0.000 0.211 37 L C 0.139 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.047 54.881 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 0.149 121.369 121.223 -0.006 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 -0.001 0.000 1.023 38 L CA -0.049 54.788 54.840 -0.005 0.000 0.812 38 L CB 1.465 43.520 42.059 -0.006 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.687 122.186 120.500 -0.001 0.000 2.215 39 R HA 0.561 4.901 4.340 0.000 0.000 0.336 39 R C -0.504 175.797 176.300 0.002 0.000 0.996 39 R CA -0.400 55.700 56.100 0.001 0.000 0.847 39 R CB 0.833 31.133 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.023 115.580 114.554 0.005 0.000 2.864 40 T HA 0.500 4.850 4.350 0.000 0.000 0.299 40 T C -1.557 173.147 174.700 0.007 0.000 1.011 40 T CA -1.454 60.650 62.100 0.007 0.000 0.975 40 T CB 1.389 70.263 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