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_6 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 0.000 174.579 174.700 -0.202 0.000 1.109 17 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 18 P HA 0.405 nan 4.420 nan 0.000 0.270 18 P C 0.086 177.345 177.300 -0.068 0.000 1.221 18 P CA -0.339 62.684 63.100 -0.129 0.000 0.788 18 P CB 0.391 32.048 31.700 -0.071 0.000 0.904 19 c N -0.491 118.102 118.600 -0.011 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 0.026 0.000 1.273 19 c CA -0.844 55.504 56.329 0.032 0.000 2.310 19 c CB 0.937 43.504 42.510 0.095 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 3.019 122.951 119.914 0.031 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.898 174.211 176.094 0.024 0.000 1.084 20 V CA -0.344 61.970 62.300 0.023 0.000 1.184 20 V CB -0.126 31.711 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.238 nan 4.420 nan 0.000 0.268 21 P C 0.343 177.655 177.300 0.019 0.000 1.208 21 P CA 1.022 64.132 63.100 0.018 0.000 0.777 21 P CB 0.455 32.162 31.700 0.012 0.000 0.875 22 A N 0.260 123.092 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.267 177.865 177.584 0.023 0.000 1.323 22 A CA 1.187 53.235 52.037 0.019 0.000 0.957 22 A CB -2.473 16.535 19.000 0.014 0.000 1.130 22 A HN 0.603 nan 8.150 nan 0.000 0.799 23 E N -1.101 119.119 120.200 0.033 0.000 2.287 23 E HA 0.528 4.878 4.350 0.000 0.000 0.274 23 E C -0.519 176.121 176.600 0.067 0.000 0.896 23 E CA -0.392 56.035 56.400 0.045 0.000 0.788 23 E CB 1.546 31.274 29.700 0.047 0.000 1.244 23 E HN 0.529 nan 8.360 nan 0.000 0.408 24 c N 2.592 121.238 118.600 0.077 0.000 2.423 24 c HA 0.499 5.069 4.570 0.000 0.000 0.378 24 c C -0.436 173.765 174.090 0.185 0.000 1.244 24 c CA -0.594 55.801 56.329 0.110 0.000 1.978 24 c CB 0.527 43.082 42.510 0.075 0.000 2.252 24 c HN 0.729 nan 8.230 nan 0.000 0.526 25 F N 2.498 122.462 119.950 0.022 0.000 2.371 25 F HA 0.281 4.808 4.527 -0.000 0.000 0.363 25 F C 0.330 176.147 175.800 0.029 0.000 1.122 25 F CA -0.636 57.382 58.000 0.029 0.000 1.129 25 F CB 0.034 39.046 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.249 126.427 120.400 -0.371 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.135 177.085 176.300 -0.582 0.000 1.214 26 D CA 0.200 53.999 54.000 -0.336 0.000 0.877 26 D CB 0.933 41.619 40.800 -0.190 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.847 124.856 121.223 -0.357 0.000 2.376 27 L HA -0.120 4.220 4.340 0.000 0.000 0.219 27 L C 2.091 178.844 176.870 -0.194 0.000 1.133 27 L CA 0.242 54.910 54.840 -0.287 0.000 0.816 27 L CB -0.078 41.922 42.059 -0.099 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.107 120.021 121.223 -0.158 0.000 2.249 28 L HA -0.000 4.340 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 1.386 56.168 54.840 -0.096 0.000 0.802 28 L CB 0.193 42.212 42.059 -0.066 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.447 119.395 119.914 -0.121 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.630 176.668 176.094 -0.095 0.000 1.317 29 V CA -0.152 62.115 62.300 -0.055 0.000 1.097 29 V CB -0.579 31.254 31.823 0.016 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.780 121.116 120.500 -0.273 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.073 176.125 176.300 -0.169 0.000 1.053 30 R CA 0.629 56.546 56.100 -0.306 0.000 0.705 30 R CB -2.452 27.809 30.300 -0.066 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.713 117.211 119.070 -0.242 0.000 2.949 31 H HA 0.448 5.004 4.556 0.000 0.000 0.310 31 H C -0.317 175.067 175.328 0.093 0.000 1.405 31 H CA -0.536 55.520 56.048 0.015 0.000 1.253 31 H CB 2.059 31.806 29.762 -0.025 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.542 121.376 118.600 0.390 0.000 2.298 32 c HA 0.561 5.131 4.570 0.000 0.000 0.323 32 c C -0.186 173.973 174.090 0.115 0.000 1.284 32 c CA -0.595 55.891 56.329 0.262 0.000 1.577 32 c CB -0.365 42.284 42.510 0.231 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.130 121.087 119.914 0.072 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.147 176.253 176.094 0.021 0.000 1.120 33 V CA -0.940 61.369 62.300 0.015 0.000 0.980 33 V CB 1.261 33.074 31.823 -0.017 0.000 1.033 33 V HN 1.071 nan 8.190 nan 0.000 0.429 34 A N 1.226 124.050 122.820 0.007 0.000 2.573 34 A HA 0.127 4.447 4.320 0.000 0.000 0.250 34 A C 1.299 178.889 177.584 0.011 0.000 1.049 34 A CA 0.601 52.644 52.037 0.009 0.000 0.767 34 A CB -0.603 18.397 19.000 0.000 0.000 0.965 34 A HN 1.382 nan 8.150 nan 0.000 0.514 35 c N 2.612 121.223 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.525 176.621 174.090 0.009 0.000 1.435 35 c CA 0.926 57.266 56.329 0.018 0.000 1.791 35 c CB -1.645 40.878 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.293 109.096 108.800 0.005 0.000 2.509 36 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 36 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 36 G C 1.445 176.344 174.900 -0.002 0.000 1.124 36 G CA 0.313 45.414 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.711 120.510 121.223 -0.004 0.000 2.240 37 L HA 0.210 4.550 4.340 0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.041 54.875 54.840 -0.009 0.000 0.793 37 L CB -0.106 41.944 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.119 121.339 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.088 176.782 176.870 -0.000 0.000 1.023 38 L CA -0.056 54.781 54.840 -0.005 0.000 0.812 38 L CB 1.486 43.541 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.665 122.164 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.337 39 R C -0.522 175.780 176.300 0.002 0.000 1.010 39 R CA -0.407 55.694 56.100 0.001 0.000 0.871 39 R CB 0.831 31.130 30.300 -0.000 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 0.994 115.551 114.554 0.005 0.000 2.833 40 T HA 0.500 4.850 4.350 0.000 0.000 0.297 40 T C -1.540 173.164 174.700 0.007 0.000 1.015 40 T CA -1.455 60.649 62.100 0.007 0.000 0.963 40 T CB 1.379 70.253 68.868 0.010 0.000 0.955 40 T HN 0.280 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