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_I 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 0.000 174.576 174.700 -0.207 0.000 1.109 17 T CA 0.000 62.003 62.100 -0.162 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.410 nan 4.420 nan 0.000 0.270 18 P C 0.093 177.351 177.300 -0.070 0.000 1.227 18 P CA -0.343 62.677 63.100 -0.132 0.000 0.788 18 P CB 0.394 32.050 31.700 -0.073 0.000 0.926 19 c N -0.492 118.100 118.600 -0.013 0.000 2.345 19 c HA 0.327 4.897 4.570 0.000 0.000 0.369 19 c C 0.852 174.957 174.090 0.025 0.000 1.273 19 c CA -0.839 55.508 56.329 0.031 0.000 2.310 19 c CB 0.914 43.480 42.510 0.094 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.011 122.943 119.914 0.030 0.000 2.901 20 V HA 0.093 4.213 4.120 0.000 0.000 0.307 20 V C -1.897 174.211 176.094 0.024 0.000 1.084 20 V CA -0.361 61.953 62.300 0.022 0.000 1.184 20 V CB -0.113 31.724 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.234 nan 4.420 nan 0.000 0.268 21 P C 0.353 177.665 177.300 0.019 0.000 1.208 21 P CA 1.021 64.131 63.100 0.018 0.000 0.777 21 P CB 0.449 32.156 31.700 0.012 0.000 0.875 22 A N 0.245 123.078 122.820 0.020 0.000 2.952 22 A HA -0.234 4.086 4.320 0.000 0.000 0.252 22 A C 0.276 177.874 177.584 0.023 0.000 1.323 22 A CA 1.209 53.257 52.037 0.019 0.000 0.957 22 A CB -2.474 16.534 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.077 119.143 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.500 176.140 176.600 0.067 0.000 0.896 23 E CA -0.400 56.027 56.400 0.045 0.000 0.788 23 E CB 1.522 31.250 29.700 0.047 0.000 1.244 23 E HN 0.524 nan 8.360 nan 0.000 0.408 24 c N 2.612 121.258 118.600 0.077 0.000 2.354 24 c HA 0.495 5.065 4.570 0.000 0.000 0.381 24 c C -0.409 173.793 174.090 0.187 0.000 1.240 24 c CA -0.585 55.810 56.329 0.110 0.000 2.089 24 c CB 0.489 43.044 42.510 0.075 0.000 2.234 24 c HN 0.726 nan 8.230 nan 0.000 0.544 25 F N 2.476 122.440 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.317 176.134 175.800 0.029 0.000 1.122 25 F CA -0.657 57.361 58.000 0.029 0.000 1.129 25 F CB 0.049 39.061 39.000 0.020 0.000 1.173 25 F HN 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.285 126.467 120.400 -0.363 0.000 2.339 26 D HA 0.062 4.702 4.640 0.000 0.000 0.256 26 D C 1.141 177.096 176.300 -0.574 0.000 1.214 26 D CA 0.202 54.004 54.000 -0.329 0.000 0.877 26 D CB 0.922 41.611 40.800 -0.186 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.846 124.855 121.223 -0.357 0.000 2.376 27 L HA -0.125 4.215 4.340 0.000 0.000 0.219 27 L C 2.098 178.851 176.870 -0.195 0.000 1.133 27 L CA 0.253 54.920 54.840 -0.289 0.000 0.816 27 L CB -0.085 41.912 42.059 -0.102 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.087 120.042 121.223 -0.157 0.000 2.209 28 L HA -0.005 4.335 4.340 0.000 0.000 0.207 28 L C 1.854 178.668 176.870 -0.094 0.000 1.094 28 L CA 1.398 56.181 54.840 -0.096 0.000 0.790 28 L CB 0.180 42.199 42.059 -0.066 0.000 0.932 28 L HN -0.066 nan 8.230 nan 0.000 0.447 29 V N -0.462 119.380 119.914 -0.121 0.000 3.660 29 V HA 0.185 4.305 4.120 0.000 0.000 0.276 29 V C 0.636 176.673 176.094 -0.095 0.000 1.317 29 V CA -0.152 62.115 62.300 -0.056 0.000 1.097 29 V CB -0.588 31.245 31.823 0.016 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.782 121.117 120.500 -0.275 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.068 176.127 176.300 -0.176 0.000 1.053 30 R CA 0.631 56.544 56.100 -0.312 0.000 0.705 30 R CB -2.447 27.811 30.300 -0.070 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.723 117.202 119.070 -0.242 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.312 175.073 175.328 0.095 0.000 1.405 31 H CA -0.530 55.528 56.048 0.015 0.000 1.253 31 H CB 2.064 31.811 29.762 -0.024 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.514 121.349 118.600 0.393 0.000 2.298 32 c HA 0.564 5.134 4.570 0.000 0.000 0.323 32 c C -0.205 173.956 174.090 0.118 0.000 1.284 32 c CA -0.589 55.898 56.329 0.264 0.000 1.577 32 c CB -0.326 42.323 42.510 0.230 0.000 2.249 32 c HN 0.434 nan 8.230 nan 0.000 0.497 33 V N 1.132 121.091 119.914 0.074 0.000 3.007 33 V HA 0.913 5.033 4.120 0.000 0.000 0.311 33 V C 0.136 176.243 176.094 0.022 0.000 1.120 33 V CA -0.935 61.375 62.300 0.017 0.000 0.980 33 V CB 1.260 33.074 31.823 -0.016 0.000 1.033 33 V HN 1.079 nan 8.190 nan 0.000 0.429 34 A N 1.245 124.069 122.820 0.007 0.000 2.573 34 A HA 0.129 4.449 4.320 0.000 0.000 0.250 34 A C 1.296 178.887 177.584 0.011 0.000 1.049 34 A CA 0.604 52.647 52.037 0.010 0.000 0.767 34 A CB -0.596 18.404 19.000 0.001 0.000 0.965 34 A HN 1.384 nan 8.150 nan 0.000 0.514 35 c N 2.621 121.232 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.522 176.618 174.090 0.009 0.000 1.435 35 c CA 0.940 57.280 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 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.272 109.075 108.800 0.006 0.000 2.534 36 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 36 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 36 G C 1.448 176.347 174.900 -0.002 0.000 1.128 36 G CA 0.310 45.411 45.100 0.002 0.000 0.784 36 G HN 0.567 nan 8.290 nan 0.000 0.542 37 L N -0.700 120.520 121.223 -0.004 0.000 2.240 37 L HA 0.203 4.543 4.340 0.000 0.000 0.211 37 L C 0.152 177.017 176.870 -0.009 0.000 1.106 37 L CA 0.054 54.889 54.840 -0.009 0.000 0.793 37 L CB -0.120 41.930 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.120 121.340 121.223 -0.005 0.000 2.296 38 L HA 0.345 4.685 4.340 0.000 0.000 0.286 38 L C -0.084 176.786 176.870 -0.000 0.000 1.023 38 L CA -0.049 54.788 54.840 -0.005 0.000 0.812 38 L CB 1.474 43.530 42.059 -0.005 0.000 1.223 38 L HN -0.039 nan 8.230 nan 0.000 0.421 39 R N 1.659 122.159 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 0.000 0.000 0.336 39 R C -0.509 175.792 176.300 0.002 0.000 0.996 39 R CA -0.403 55.698 56.100 0.001 0.000 0.847 39 R CB 0.830 31.130 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.011 115.568 114.554 0.005 0.000 2.833 40 T HA 0.496 4.846 4.350 0.000 0.000 0.297 40 T C -1.533 173.171 174.700 0.007 0.000 1.015 40 T CA -1.455 60.649 62.100 0.007 0.000 0.963 40 T CB 1.352 70.227 68.868 0.010 0.000 0.955 40 T HN 0.282 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