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_s 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 0.413 nan 4.420 nan 0.000 0.270 18 P C 0.089 177.348 177.300 -0.067 0.000 1.227 18 P CA -0.344 62.679 63.100 -0.128 0.000 0.788 18 P CB 0.398 32.056 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 0.325 4.895 4.570 0.000 0.000 0.369 19 c C 0.863 174.968 174.090 0.026 0.000 1.273 19 c CA -0.839 55.510 56.329 0.032 0.000 2.310 19 c CB 0.920 43.486 42.510 0.094 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.008 122.941 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 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 -0.344 61.969 62.300 0.023 0.000 1.184 20 V CB -0.098 31.739 31.823 0.024 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.240 nan 4.420 nan 0.000 0.268 21 P C 0.334 177.646 177.300 0.019 0.000 1.208 21 P CA 1.022 64.132 63.100 0.018 0.000 0.777 21 P CB 0.460 32.168 31.700 0.012 0.000 0.875 22 A N 0.292 123.124 122.820 0.020 0.000 2.952 22 A HA -0.231 4.089 4.320 0.000 0.000 0.252 22 A C 0.268 177.865 177.584 0.023 0.000 1.323 22 A CA 1.179 53.227 52.037 0.018 0.000 0.957 22 A CB -2.468 16.540 19.000 0.014 0.000 1.130 22 A HN 0.603 nan 8.150 nan 0.000 0.799 23 E N -1.092 119.128 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 0.000 0.000 0.274 23 E C -0.519 176.121 176.600 0.066 0.000 0.896 23 E CA -0.394 56.032 56.400 0.045 0.000 0.788 23 E CB 1.542 31.270 29.700 0.046 0.000 1.244 23 E HN 0.529 nan 8.360 nan 0.000 0.408 24 c N 2.610 121.255 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 0.000 0.000 0.381 24 c C -0.419 173.781 174.090 0.183 0.000 1.240 24 c CA -0.592 55.803 56.329 0.109 0.000 2.089 24 c CB 0.507 43.061 42.510 0.074 0.000 2.234 24 c HN 0.726 nan 8.230 nan 0.000 0.544 25 F N 2.488 122.451 119.950 0.022 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.326 176.143 175.800 0.029 0.000 1.122 25 F CA -0.629 57.388 58.000 0.029 0.000 1.129 25 F CB 0.054 39.066 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.285 126.462 120.400 -0.373 0.000 2.339 26 D HA 0.066 4.706 4.640 0.000 0.000 0.256 26 D C 1.133 177.090 176.300 -0.572 0.000 1.214 26 D CA 0.190 53.990 54.000 -0.332 0.000 0.877 26 D CB 0.926 41.613 40.800 -0.188 0.000 1.111 26 D HN 0.715 nan 8.370 nan 0.000 0.478 27 L N 3.840 124.850 121.223 -0.354 0.000 2.376 27 L HA -0.122 4.218 4.340 0.000 0.000 0.219 27 L C 2.090 178.845 176.870 -0.190 0.000 1.133 27 L CA 0.249 54.919 54.840 -0.284 0.000 0.816 27 L CB -0.081 41.919 42.059 -0.099 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.114 120.016 121.223 -0.155 0.000 2.202 28 L HA -0.001 4.339 4.340 0.000 0.000 0.205 28 L C 1.858 178.673 176.870 -0.091 0.000 1.083 28 L CA 1.390 56.174 54.840 -0.094 0.000 0.790 28 L CB 0.186 42.206 42.059 -0.065 0.000 0.942 28 L HN -0.068 nan 8.230 nan 0.000 0.452 29 V N -0.473 119.371 119.914 -0.117 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.630 176.670 176.094 -0.090 0.000 1.317 29 V CA -0.145 62.124 62.300 -0.052 0.000 1.097 29 V CB -0.577 31.256 31.823 0.017 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.768 121.108 120.500 -0.266 0.000 3.416 30 R HA -0.183 4.157 4.340 0.000 0.000 0.263 30 R C -0.080 176.120 176.300 -0.168 0.000 1.053 30 R CA 0.621 56.541 56.100 -0.300 0.000 0.705 30 R CB -2.462 27.800 30.300 -0.063 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.718 117.206 119.070 -0.243 0.000 2.949 31 H HA 0.446 5.002 4.556 0.000 0.000 0.310 31 H C -0.320 175.063 175.328 0.092 0.000 1.405 31 H CA -0.529 55.527 56.048 0.014 0.000 1.253 31 H CB 2.061 31.808 29.762 -0.025 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.568 121.402 118.600 0.390 0.000 2.298 32 c HA 0.557 5.127 4.570 0.000 0.000 0.323 32 c C -0.177 173.982 174.090 0.115 0.000 1.284 32 c CA -0.591 55.894 56.329 0.260 0.000 1.577 32 c CB -0.409 42.238 42.510 0.228 0.000 2.249 32 c HN 0.430 nan 8.230 nan 0.000 0.497 33 V N 1.158 121.115 119.914 0.071 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.144 176.250 176.094 0.021 0.000 1.120 33 V CA -0.941 61.368 62.300 0.015 0.000 0.980 33 V CB 1.266 33.078 31.823 -0.017 0.000 1.033 33 V HN 1.064 nan 8.190 nan 0.000 0.429 34 A N 1.227 124.051 122.820 0.006 0.000 2.561 34 A HA 0.129 4.449 4.320 0.000 0.000 0.251 34 A C 1.296 178.887 177.584 0.011 0.000 1.062 34 A CA 0.599 52.642 52.037 0.009 0.000 0.761 34 A CB -0.602 18.399 19.000 0.000 0.000 0.986 34 A HN 1.381 nan 8.150 nan 0.000 0.510 35 c N 2.613 121.224 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.519 176.614 174.090 0.009 0.000 1.435 35 c CA 0.942 57.281 56.329 0.017 0.000 1.791 35 c CB -1.644 40.879 42.510 0.022 0.000 1.784 35 c HN 1.005 nan 8.230 nan 0.000 0.548 36 G N 0.264 109.067 108.800 0.005 0.000 2.534 36 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 36 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 36 G C 1.445 176.344 174.900 -0.002 0.000 1.128 36 G CA 0.299 45.400 45.100 0.002 0.000 0.784 36 G HN 0.567 nan 8.290 nan 0.000 0.542 37 L N -0.690 120.530 121.223 -0.004 0.000 2.240 37 L HA 0.205 4.545 4.340 0.000 0.000 0.211 37 L C 0.139 177.004 176.870 -0.009 0.000 1.106 37 L CA 0.051 54.886 54.840 -0.009 0.000 0.793 37 L CB -0.113 41.937 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.106 121.326 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.059 54.778 54.840 -0.005 0.000 0.812 38 L CB 1.484 43.540 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.655 122.154 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.510 175.791 176.300 0.002 0.000 0.996 39 R CA -0.403 55.697 56.100 0.001 0.000 0.847 39 R CB 0.833 31.133 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.013 115.570 114.554 0.005 0.000 2.864 40 T HA 0.497 4.847 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 -1.455 60.649 62.100 0.007 0.000 0.975 40 T CB 1.358 70.232 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