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_v 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 62.004 62.100 -0.161 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 18 P HA 0.409 nan 4.420 nan 0.000 0.270 18 P C 0.090 177.348 177.300 -0.070 0.000 1.227 18 P CA -0.341 62.680 63.100 -0.131 0.000 0.788 18 P CB 0.398 32.054 31.700 -0.072 0.000 0.926 19 c N -0.473 118.119 118.600 -0.013 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.855 174.960 174.090 0.025 0.000 1.273 19 c CA -0.841 55.507 56.329 0.031 0.000 2.310 19 c CB 0.916 43.482 42.510 0.093 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 3.003 122.935 119.914 0.030 0.000 2.901 20 V HA 0.093 4.213 4.120 0.000 0.000 0.307 20 V C -1.898 174.211 176.094 0.024 0.000 1.084 20 V CA -0.364 61.949 62.300 0.022 0.000 1.184 20 V CB -0.112 31.724 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.233 nan 4.420 nan 0.000 0.268 21 P C 0.347 177.658 177.300 0.019 0.000 1.208 21 P CA 1.030 64.140 63.100 0.017 0.000 0.777 21 P CB 0.448 32.155 31.700 0.012 0.000 0.875 22 A N 0.266 123.098 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.271 177.869 177.584 0.023 0.000 1.323 22 A CA 1.195 53.243 52.037 0.019 0.000 0.957 22 A CB -2.472 16.537 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.087 119.133 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 0.000 0.000 0.274 23 E C -0.502 176.138 176.600 0.067 0.000 0.896 23 E CA -0.394 56.033 56.400 0.045 0.000 0.788 23 E CB 1.530 31.258 29.700 0.047 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.598 121.244 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 0.000 0.000 0.381 24 c C -0.421 173.780 174.090 0.186 0.000 1.240 24 c CA -0.588 55.807 56.329 0.110 0.000 2.089 24 c CB 0.504 43.059 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.477 122.441 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.318 176.136 175.800 0.029 0.000 1.122 25 F CA -0.664 57.353 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 0.516 nan 8.300 nan 0.000 0.489 26 D N 6.271 126.458 120.400 -0.355 0.000 2.339 26 D HA 0.060 4.700 4.640 0.000 0.000 0.256 26 D C 1.139 177.100 176.300 -0.564 0.000 1.214 26 D CA 0.210 54.015 54.000 -0.325 0.000 0.877 26 D CB 0.904 41.593 40.800 -0.184 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.846 124.858 121.223 -0.352 0.000 2.376 27 L HA -0.122 4.218 4.340 0.000 0.000 0.219 27 L C 2.083 178.837 176.870 -0.193 0.000 1.133 27 L CA 0.231 54.898 54.840 -0.287 0.000 0.816 27 L CB -0.087 41.911 42.059 -0.101 0.000 0.933 27 L HN 0.422 nan 8.230 nan 0.000 0.449 28 L N -1.092 120.037 121.223 -0.156 0.000 2.249 28 L HA -0.002 4.338 4.340 0.000 0.000 0.207 28 L C 1.855 178.670 176.870 -0.092 0.000 1.090 28 L CA 1.398 56.181 54.840 -0.095 0.000 0.802 28 L CB 0.185 42.205 42.059 -0.065 0.000 0.947 28 L HN -0.067 nan 8.230 nan 0.000 0.453 29 V N -0.455 119.388 119.914 -0.118 0.000 3.660 29 V HA 0.185 4.305 4.120 0.000 0.000 0.276 29 V C 0.626 176.664 176.094 -0.093 0.000 1.317 29 V CA -0.152 62.116 62.300 -0.054 0.000 1.097 29 V CB -0.576 31.257 31.823 0.016 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.793 121.130 120.500 -0.271 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 0.628 56.544 56.100 -0.307 0.000 0.705 30 R CB -2.450 27.808 30.300 -0.070 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.729 117.197 119.070 -0.240 0.000 2.949 31 H HA 0.451 5.007 4.556 0.000 0.000 0.310 31 H C -0.325 175.060 175.328 0.095 0.000 1.405 31 H CA -0.529 55.529 56.048 0.016 0.000 1.253 31 H CB 2.062 31.810 29.762 -0.024 0.000 1.932 31 H HN 0.151 nan 8.280 nan 0.000 0.602 32 c N 2.535 121.369 118.600 0.390 0.000 2.298 32 c HA 0.563 5.133 4.570 0.000 0.000 0.323 32 c C -0.189 173.970 174.090 0.116 0.000 1.284 32 c CA -0.594 55.892 56.329 0.261 0.000 1.577 32 c CB -0.344 42.304 42.510 0.230 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.119 121.077 119.914 0.073 0.000 3.007 33 V HA 0.917 5.037 4.120 0.000 0.000 0.311 33 V C 0.147 176.254 176.094 0.022 0.000 1.120 33 V CA -0.939 61.370 62.300 0.016 0.000 0.980 33 V CB 1.265 33.079 31.823 -0.016 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.173 123.997 122.820 0.007 0.000 2.561 34 A HA 0.134 4.454 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 0.593 52.636 52.037 0.010 0.000 0.761 34 A CB -0.584 18.417 19.000 0.001 0.000 0.986 34 A HN 1.373 nan 8.150 nan 0.000 0.510 35 c N 2.609 121.220 118.600 0.018 0.000 2.413 35 c HA -0.081 4.489 4.570 0.000 0.000 0.292 35 c C 2.532 176.627 174.090 0.009 0.000 1.435 35 c CA 0.937 57.277 56.329 0.018 0.000 1.791 35 c CB -1.640 40.883 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.291 109.095 108.800 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 1.445 176.344 174.900 -0.002 0.000 1.124 36 G CA 0.319 45.420 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.710 120.510 121.223 -0.004 0.000 2.240 37 L HA 0.208 4.548 4.340 0.000 0.000 0.211 37 L C 0.124 176.989 176.870 -0.009 0.000 1.106 37 L CA 0.038 54.872 54.840 -0.009 0.000 0.793 37 L CB -0.103 41.948 42.059 -0.015 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.114 121.334 121.223 -0.005 0.000 2.296 38 L HA 0.348 4.688 4.340 0.000 0.000 0.286 38 L C -0.089 176.781 176.870 -0.000 0.000 1.023 38 L CA -0.070 54.767 54.840 -0.005 0.000 0.812 38 L CB 1.487 43.543 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.661 122.160 120.500 -0.001 0.000 2.215 39 R HA 0.560 4.900 4.340 0.000 0.000 0.336 39 R C -0.505 175.796 176.300 0.002 0.000 0.996 39 R CA -0.402 55.699 56.100 0.001 0.000 0.847 39 R CB 0.826 31.126 30.300 -0.000 0.000 1.127 39 R HN 0.683 nan 8.270 nan 0.000 0.465 40 T N 1.012 115.569 114.554 0.005 0.000 2.864 40 T HA 0.496 4.846 4.350 0.000 0.000 0.299 40 T C -1.541 173.163 174.700 0.007 0.000 1.011 40 T CA -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.361 70.235 68.868 0.010 0.000 0.962 40 T HN 0.283 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