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_8 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 -0.206 0.000 1.109 17 T CA 0.000 62.003 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 0.412 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 -0.344 62.677 63.100 -0.132 0.000 0.788 18 P CB 0.395 32.051 31.700 -0.072 0.000 0.926 19 c N -0.482 118.110 118.600 -0.013 0.000 2.345 19 c HA 0.328 4.898 4.570 0.000 0.000 0.369 19 c C 0.856 174.961 174.090 0.025 0.000 1.273 19 c CA -0.843 55.504 56.329 0.031 0.000 2.310 19 c CB 0.908 43.474 42.510 0.093 0.000 2.219 19 c HN 0.422 nan 8.230 nan 0.000 0.587 20 V N 2.998 122.930 119.914 0.030 0.000 2.901 20 V HA 0.092 4.212 4.120 0.000 0.000 0.307 20 V C -1.895 174.213 176.094 0.024 0.000 1.084 20 V CA -0.353 61.960 62.300 0.022 0.000 1.184 20 V CB -0.121 31.716 31.823 0.023 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.240 nan 4.420 nan 0.000 0.268 21 P C 0.341 177.653 177.300 0.019 0.000 1.208 21 P CA 1.015 64.126 63.100 0.017 0.000 0.777 21 P CB 0.454 32.161 31.700 0.012 0.000 0.875 22 A N 0.233 123.065 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.267 177.865 177.584 0.023 0.000 1.323 22 A CA 1.194 53.242 52.037 0.018 0.000 0.957 22 A CB -2.474 16.534 19.000 0.014 0.000 1.130 22 A HN 0.604 nan 8.150 nan 0.000 0.799 23 E N -1.102 119.118 120.200 0.033 0.000 2.287 23 E HA 0.527 4.877 4.350 0.000 0.000 0.274 23 E C -0.511 176.129 176.600 0.067 0.000 0.896 23 E CA -0.394 56.033 56.400 0.045 0.000 0.788 23 E CB 1.541 31.269 29.700 0.047 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.588 121.234 118.600 0.076 0.000 2.354 24 c HA 0.499 5.069 4.570 0.000 0.000 0.381 24 c C -0.434 173.767 174.090 0.185 0.000 1.240 24 c CA -0.591 55.803 56.329 0.110 0.000 2.089 24 c CB 0.520 43.075 42.510 0.075 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.489 122.453 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.318 176.135 175.800 0.029 0.000 1.122 25 F CA -0.658 57.359 58.000 0.029 0.000 1.129 25 F CB 0.033 39.045 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.239 126.422 120.400 -0.361 0.000 2.339 26 D HA 0.063 4.703 4.640 0.000 0.000 0.256 26 D C 1.135 177.093 176.300 -0.571 0.000 1.214 26 D CA 0.205 54.008 54.000 -0.328 0.000 0.877 26 D CB 0.926 41.616 40.800 -0.184 0.000 1.111 26 D HN 0.712 nan 8.370 nan 0.000 0.478 27 L N 3.844 124.854 121.223 -0.355 0.000 2.376 27 L HA -0.121 4.219 4.340 0.000 0.000 0.219 27 L C 2.094 178.848 176.870 -0.194 0.000 1.133 27 L CA 0.240 54.908 54.840 -0.287 0.000 0.816 27 L CB -0.084 41.913 42.059 -0.103 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.074 120.055 121.223 -0.156 0.000 2.209 28 L HA -0.005 4.335 4.340 0.000 0.000 0.207 28 L C 1.850 178.665 176.870 -0.092 0.000 1.094 28 L CA 1.411 56.194 54.840 -0.095 0.000 0.790 28 L CB 0.178 42.198 42.059 -0.065 0.000 0.932 28 L HN -0.067 nan 8.230 nan 0.000 0.447 29 V N -0.441 119.402 119.914 -0.118 0.000 3.660 29 V HA 0.186 4.306 4.120 0.000 0.000 0.276 29 V C 0.625 176.662 176.094 -0.095 0.000 1.317 29 V CA -0.156 62.112 62.300 -0.053 0.000 1.097 29 V CB -0.577 31.257 31.823 0.018 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.806 121.143 120.500 -0.271 0.000 3.416 30 R HA -0.186 4.154 4.340 0.000 0.000 0.263 30 R C -0.073 176.123 176.300 -0.174 0.000 1.053 30 R CA 0.631 56.546 56.100 -0.308 0.000 0.705 30 R CB -2.441 27.817 30.300 -0.071 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.715 117.212 119.070 -0.238 0.000 2.949 31 H HA 0.450 5.006 4.556 0.000 0.000 0.310 31 H C -0.319 175.067 175.328 0.097 0.000 1.405 31 H CA -0.539 55.519 56.048 0.017 0.000 1.253 31 H CB 2.056 31.804 29.762 -0.023 0.000 1.932 31 H HN 0.152 nan 8.280 nan 0.000 0.602 32 c N 2.526 121.361 118.600 0.391 0.000 2.298 32 c HA 0.565 5.135 4.570 0.000 0.000 0.323 32 c C -0.195 173.965 174.090 0.117 0.000 1.284 32 c CA -0.592 55.895 56.329 0.263 0.000 1.577 32 c CB -0.343 42.305 42.510 0.230 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.112 121.070 119.914 0.073 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.141 176.248 176.094 0.021 0.000 1.120 33 V CA -0.943 61.367 62.300 0.016 0.000 0.980 33 V CB 1.259 33.072 31.823 -0.016 0.000 1.033 33 V HN 1.072 nan 8.190 nan 0.000 0.429 34 A N 1.181 124.005 122.820 0.007 0.000 2.561 34 A HA 0.133 4.453 4.320 0.000 0.000 0.251 34 A C 1.295 178.886 177.584 0.011 0.000 1.062 34 A CA 0.596 52.638 52.037 0.009 0.000 0.761 34 A CB -0.592 18.409 19.000 0.001 0.000 0.986 34 A HN 1.377 nan 8.150 nan 0.000 0.510 35 c N 2.611 121.222 118.600 0.018 0.000 2.413 35 c HA -0.080 4.490 4.570 0.000 0.000 0.292 35 c C 2.525 176.620 174.090 0.009 0.000 1.435 35 c CA 0.936 57.276 56.329 0.018 0.000 1.791 35 c CB -1.642 40.882 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.274 109.077 108.800 0.005 0.000 2.509 36 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 36 G HA3 -0.067 3.893 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 0.310 45.411 45.100 0.002 0.000 0.776 36 G HN 0.569 nan 8.290 nan 0.000 0.547 37 L N -0.707 120.514 121.223 -0.004 0.000 2.240 37 L HA 0.207 4.547 4.340 0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.042 54.876 54.840 -0.009 0.000 0.793 37 L CB -0.108 41.943 42.059 -0.015 0.000 0.927 37 L HN 0.049 nan 8.230 nan 0.000 0.446 38 L N 0.108 121.328 121.223 -0.005 0.000 2.296 38 L HA 0.346 4.686 4.340 0.000 0.000 0.286 38 L C -0.082 176.788 176.870 -0.000 0.000 1.023 38 L CA -0.063 54.774 54.840 -0.005 0.000 0.812 38 L CB 1.480 43.536 42.059 -0.005 0.000 1.223 38 L HN -0.040 nan 8.230 nan 0.000 0.421 39 R N 1.656 122.155 120.500 -0.001 0.000 2.215 39 R HA 0.556 4.896 4.340 0.000 0.000 0.336 39 R C -0.514 175.788 176.300 0.002 0.000 0.996 39 R CA -0.401 55.700 56.100 0.001 0.000 0.847 39 R CB 0.817 31.117 30.300 -0.000 0.000 1.127 39 R HN 0.684 nan 8.270 nan 0.000 0.465 40 T N 1.003 115.560 114.554 0.005 0.000 2.864 40 T HA 0.493 4.843 4.350 0.000 0.000 0.299 40 T C -1.531 173.174 174.700 0.007 0.000 1.011 40 T CA -1.458 60.645 62.100 0.007 0.000 0.975 40 T CB 1.349 70.223 68.868 0.010 0.000 0.962 40 T HN 0.282 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