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_J 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 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.082 177.342 177.300 -0.068 0.000 1.227 18 P CA -0.340 62.682 63.100 -0.129 0.000 0.788 18 P CB 0.394 32.051 31.700 -0.071 0.000 0.926 19 c N -0.464 118.130 118.600 -0.011 0.000 2.345 19 c HA 0.327 4.897 4.570 0.000 0.000 0.369 19 c C 0.856 174.962 174.090 0.026 0.000 1.273 19 c CA -0.842 55.507 56.329 0.033 0.000 2.310 19 c CB 0.933 43.500 42.510 0.095 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.019 122.952 119.914 0.031 0.000 2.901 20 V HA 0.089 4.209 4.120 0.000 0.000 0.307 20 V C -1.895 174.214 176.094 0.024 0.000 1.084 20 V CA -0.346 61.967 62.300 0.023 0.000 1.184 20 V CB -0.128 31.709 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.241 nan 4.420 nan 0.000 0.269 21 P C 0.340 177.652 177.300 0.019 0.000 1.215 21 P CA 1.011 64.121 63.100 0.018 0.000 0.780 21 P CB 0.454 32.161 31.700 0.012 0.000 0.898 22 A N 0.225 123.057 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 0.000 0.000 0.252 22 A C 0.268 177.866 177.584 0.023 0.000 1.323 22 A CA 1.199 53.247 52.037 0.019 0.000 0.957 22 A CB -2.476 16.532 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.095 119.124 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 0.000 0.000 0.274 23 E C -0.498 176.142 176.600 0.067 0.000 0.896 23 E CA -0.396 56.031 56.400 0.045 0.000 0.788 23 E CB 1.524 31.252 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.592 121.238 118.600 0.076 0.000 2.354 24 c HA 0.501 5.071 4.570 0.000 0.000 0.381 24 c C -0.424 173.777 174.090 0.185 0.000 1.240 24 c CA -0.584 55.811 56.329 0.110 0.000 2.089 24 c CB 0.503 43.058 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.445 122.408 119.950 0.022 0.000 2.371 25 F HA 0.286 4.813 4.527 -0.000 0.000 0.363 25 F C 0.300 176.118 175.800 0.029 0.000 1.122 25 F CA -0.647 57.371 58.000 0.029 0.000 1.129 25 F CB 0.069 39.081 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.298 126.477 120.400 -0.368 0.000 2.339 26 D HA 0.067 4.707 4.640 0.000 0.000 0.256 26 D C 1.135 177.094 176.300 -0.568 0.000 1.214 26 D CA 0.193 53.995 54.000 -0.329 0.000 0.877 26 D CB 0.930 41.617 40.800 -0.189 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.837 124.849 121.223 -0.352 0.000 2.376 27 L HA -0.122 4.218 4.340 0.000 0.000 0.219 27 L C 2.087 178.842 176.870 -0.192 0.000 1.133 27 L CA 0.247 54.917 54.840 -0.284 0.000 0.816 27 L CB -0.080 41.920 42.059 -0.098 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.113 120.016 121.223 -0.156 0.000 2.249 28 L HA 0.002 4.342 4.340 0.000 0.000 0.207 28 L C 1.842 178.657 176.870 -0.091 0.000 1.090 28 L CA 1.379 56.162 54.840 -0.095 0.000 0.802 28 L CB 0.200 42.220 42.059 -0.065 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.465 119.378 119.914 -0.118 0.000 3.660 29 V HA 0.190 4.310 4.120 0.000 0.000 0.276 29 V C 0.626 176.665 176.094 -0.091 0.000 1.317 29 V CA -0.160 62.108 62.300 -0.053 0.000 1.097 29 V CB -0.569 31.263 31.823 0.015 0.000 0.863 29 V HN 0.434 nan 8.190 nan 0.000 0.438 30 R N 0.800 121.138 120.500 -0.269 0.000 3.416 30 R HA -0.185 4.155 4.340 0.000 0.000 0.263 30 R C -0.074 176.122 176.300 -0.173 0.000 1.053 30 R CA 0.629 56.544 56.100 -0.307 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 -1.737 117.186 119.070 -0.245 0.000 2.949 31 H HA 0.448 5.004 4.556 0.000 0.000 0.310 31 H C -0.324 175.055 175.328 0.086 0.000 1.405 31 H CA -0.523 55.531 56.048 0.010 0.000 1.253 31 H CB 2.072 31.818 29.762 -0.026 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.540 121.373 118.600 0.388 0.000 2.298 32 c HA 0.561 5.131 4.570 0.000 0.000 0.323 32 c C -0.188 173.971 174.090 0.114 0.000 1.284 32 c CA -0.588 55.897 56.329 0.260 0.000 1.577 32 c CB -0.350 42.298 42.510 0.230 0.000 2.249 32 c HN 0.431 nan 8.230 nan 0.000 0.497 33 V N 1.161 121.117 119.914 0.071 0.000 3.007 33 V HA 0.915 5.035 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 -0.938 61.370 62.300 0.014 0.000 0.980 33 V CB 1.269 33.081 31.823 -0.019 0.000 1.033 33 V HN 1.068 nan 8.190 nan 0.000 0.429 34 A N 1.209 124.033 122.820 0.006 0.000 2.561 34 A HA 0.133 4.453 4.320 0.000 0.000 0.251 34 A C 1.297 178.887 177.584 0.011 0.000 1.062 34 A CA 0.591 52.634 52.037 0.009 0.000 0.761 34 A CB -0.595 18.406 19.000 0.000 0.000 0.986 34 A HN 1.374 nan 8.150 nan 0.000 0.510 35 c N 2.614 121.224 118.600 0.018 0.000 2.413 35 c HA -0.082 4.488 4.570 0.000 0.000 0.292 35 c C 2.529 176.624 174.090 0.009 0.000 1.435 35 c CA 0.941 57.280 56.329 0.017 0.000 1.791 35 c CB -1.645 40.878 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.296 109.100 108.800 0.005 0.000 2.509 36 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 36 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 36 G C 1.446 176.345 174.900 -0.002 0.000 1.124 36 G CA 0.315 45.416 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.708 120.513 121.223 -0.004 0.000 2.240 37 L HA 0.204 4.544 4.340 0.000 0.000 0.211 37 L C 0.148 177.013 176.870 -0.009 0.000 1.106 37 L CA 0.043 54.877 54.840 -0.009 0.000 0.793 37 L CB -0.118 41.932 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.097 121.317 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.080 176.790 176.870 -0.000 0.000 1.023 38 L CA -0.053 54.784 54.840 -0.005 0.000 0.812 38 L CB 1.491 43.546 42.059 -0.005 0.000 1.223 38 L HN -0.041 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 0.556 4.896 4.340 0.000 0.000 0.337 39 R C -0.520 175.782 176.300 0.002 0.000 1.010 39 R CA -0.405 55.696 56.100 0.001 0.000 0.871 39 R CB 0.845 31.145 30.300 -0.000 0.000 1.134 39 R HN 0.684 nan 8.270 nan 0.000 0.477 40 T N 1.005 115.562 114.554 0.005 0.000 2.864 40 T HA 0.499 4.849 4.350 0.000 0.000 0.299 40 T C -1.536 173.168 174.700 0.007 0.000 1.011 40 T CA -1.451 60.653 62.100 0.007 0.000 0.975 40 T CB 1.366 70.240 68.868 0.010 0.000 0.962 40 T HN 0.281 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