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_0 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 62.002 62.100 -0.163 0.000 1.349 17 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.414 nan 4.420 nan 0.000 0.270 18 P C 0.087 177.345 177.300 -0.070 0.000 1.227 18 P CA -0.343 62.678 63.100 -0.132 0.000 0.788 18 P CB 0.399 32.056 31.700 -0.073 0.000 0.926 19 c N -0.496 118.096 118.600 -0.013 0.000 2.345 19 c HA 0.330 4.900 4.570 -0.000 0.000 0.369 19 c C 0.850 174.955 174.090 0.025 0.000 1.273 19 c CA -0.841 55.506 56.329 0.031 0.000 2.310 19 c CB 0.907 43.474 42.510 0.093 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 2.984 122.916 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 20 V C -1.899 174.209 176.094 0.024 0.000 1.084 20 V CA -0.351 61.962 62.300 0.022 0.000 1.184 20 V CB -0.128 31.709 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.239 nan 4.420 nan 0.000 0.268 21 P C 0.346 177.658 177.300 0.019 0.000 1.208 21 P CA 1.017 64.128 63.100 0.018 0.000 0.777 21 P CB 0.453 32.160 31.700 0.012 0.000 0.875 22 A N 0.227 123.059 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 22 A C 0.270 177.868 177.584 0.023 0.000 1.323 22 A CA 1.198 53.246 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 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.107 119.113 120.200 0.033 0.000 2.287 23 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 23 E C -0.514 176.126 176.600 0.067 0.000 0.896 23 E CA -0.393 56.034 56.400 0.045 0.000 0.788 23 E CB 1.556 31.284 29.700 0.047 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.591 121.237 118.600 0.077 0.000 2.423 24 c HA 0.500 5.070 4.570 -0.000 0.000 0.378 24 c C -0.445 173.756 174.090 0.186 0.000 1.244 24 c CA -0.592 55.803 56.329 0.110 0.000 1.978 24 c CB 0.530 43.085 42.510 0.075 0.000 2.252 24 c HN 0.730 nan 8.230 nan 0.000 0.526 25 F N 2.495 122.459 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.327 176.144 175.800 0.029 0.000 1.122 25 F CA -0.654 57.363 58.000 0.029 0.000 1.129 25 F CB 0.039 39.051 39.000 0.020 0.000 1.173 25 F HN 0.517 nan 8.300 nan 0.000 0.489 26 D N 6.272 126.454 120.400 -0.363 0.000 2.339 26 D HA 0.058 4.698 4.640 -0.000 0.000 0.256 26 D C 1.143 177.099 176.300 -0.574 0.000 1.214 26 D CA 0.212 54.014 54.000 -0.330 0.000 0.877 26 D CB 0.920 41.608 40.800 -0.186 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.857 124.867 121.223 -0.356 0.000 2.376 27 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 27 L C 2.096 178.849 176.870 -0.195 0.000 1.133 27 L CA 0.237 54.903 54.840 -0.289 0.000 0.816 27 L CB -0.085 41.912 42.059 -0.103 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.046 120.083 121.223 -0.157 0.000 2.162 28 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 28 L C 1.864 178.679 176.870 -0.092 0.000 1.086 28 L CA 1.417 56.200 54.840 -0.096 0.000 0.778 28 L CB 0.166 42.186 42.059 -0.066 0.000 0.928 28 L HN -0.066 nan 8.230 nan 0.000 0.446 29 V N -0.416 119.428 119.914 -0.118 0.000 3.660 29 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 29 V C 0.633 176.671 176.094 -0.092 0.000 1.317 29 V CA -0.147 62.122 62.300 -0.053 0.000 1.097 29 V CB -0.607 31.226 31.823 0.016 0.000 0.863 29 V HN 0.440 nan 8.190 nan 0.000 0.438 30 R N 0.782 121.120 120.500 -0.269 0.000 3.416 30 R HA -0.187 4.153 4.340 -0.000 0.000 0.263 30 R C -0.058 176.139 176.300 -0.172 0.000 1.053 30 R CA 0.636 56.552 56.100 -0.307 0.000 0.705 30 R CB -2.439 27.821 30.300 -0.067 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.718 117.208 119.070 -0.240 0.000 2.949 31 H HA 0.453 5.008 4.556 0.000 0.000 0.310 31 H C -0.316 175.070 175.328 0.096 0.000 1.405 31 H CA -0.529 55.528 56.048 0.015 0.000 1.253 31 H CB 2.065 31.812 29.762 -0.024 0.000 1.932 31 H HN 0.150 nan 8.280 nan 0.000 0.602 32 c N 2.513 121.348 118.600 0.391 0.000 2.298 32 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 32 c C -0.206 173.954 174.090 0.116 0.000 1.284 32 c CA -0.593 55.893 56.329 0.262 0.000 1.577 32 c CB -0.309 42.339 42.510 0.231 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.098 121.056 119.914 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 -0.938 61.372 62.300 0.016 0.000 0.980 33 V CB 1.265 33.078 31.823 -0.017 0.000 1.033 33 V HN 1.074 nan 8.190 nan 0.000 0.429 34 A N 1.170 123.995 122.820 0.007 0.000 2.561 34 A HA 0.135 4.455 4.320 -0.000 0.000 0.251 34 A C 1.292 178.883 177.584 0.011 0.000 1.062 34 A CA 0.592 52.634 52.037 0.010 0.000 0.761 34 A CB -0.590 18.410 19.000 0.001 0.000 0.986 34 A HN 1.379 nan 8.150 nan 0.000 0.510 35 c N 2.614 121.225 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 -0.000 0.000 0.292 35 c C 2.523 176.619 174.090 0.009 0.000 1.435 35 c CA 0.927 57.267 56.329 0.018 0.000 1.791 35 c CB -1.648 40.875 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.290 109.093 108.800 0.005 0.000 2.509 36 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 36 G HA3 -0.069 3.891 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 0.314 45.415 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 0.209 4.549 4.340 -0.000 0.000 0.211 37 L C 0.126 176.991 176.870 -0.009 0.000 1.106 37 L CA 0.040 54.875 54.840 -0.009 0.000 0.793 37 L CB -0.101 41.949 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.095 121.315 121.223 -0.005 0.000 2.296 38 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 38 L C -0.090 176.780 176.870 -0.000 0.000 1.023 38 L CA -0.070 54.767 54.840 -0.005 0.000 0.812 38 L CB 1.494 43.550 42.059 -0.005 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.648 122.147 120.500 -0.001 0.000 2.215 39 R HA 0.555 4.895 4.340 -0.000 0.000 0.337 39 R C -0.510 175.792 176.300 0.002 0.000 1.010 39 R CA -0.401 55.700 56.100 0.001 0.000 0.871 39 R CB 0.816 31.116 30.300 -0.000 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.007 115.564 114.554 0.005 0.000 2.833 40 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 40 T C -1.528 173.177 174.700 0.007 0.000 1.015 40 T CA -1.455 60.649 62.100 0.007 0.000 0.963 40 T CB 1.349 70.223 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 0.005 0.000 0.000 41 P CB 0.000 31.702 31.700 0.004 0.000 0.000