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_u 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 0.000 174.578 174.700 -0.203 0.000 1.109 17 T CA 0.000 62.004 62.100 -0.160 0.000 1.349 17 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 18 P HA 0.407 nan 4.420 nan 0.000 0.270 18 P C 0.092 177.351 177.300 -0.068 0.000 1.227 18 P CA -0.342 62.680 63.100 -0.129 0.000 0.788 18 P CB 0.394 32.051 31.700 -0.071 0.000 0.926 19 c N -0.433 118.161 118.600 -0.011 0.000 2.345 19 c HA 0.322 4.892 4.570 -0.000 0.000 0.369 19 c C 0.867 174.972 174.090 0.025 0.000 1.273 19 c CA -0.846 55.502 56.329 0.032 0.000 2.310 19 c CB 0.899 43.466 42.510 0.095 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 3.029 122.961 119.914 0.031 0.000 2.901 20 V HA 0.091 4.211 4.120 -0.000 0.000 0.307 20 V C -1.889 174.219 176.094 0.024 0.000 1.084 20 V CA -0.361 61.953 62.300 0.023 0.000 1.184 20 V CB -0.119 31.718 31.823 0.024 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.235 nan 4.420 nan 0.000 0.268 21 P C 0.350 177.662 177.300 0.020 0.000 1.208 21 P CA 1.022 64.133 63.100 0.018 0.000 0.777 21 P CB 0.446 32.154 31.700 0.012 0.000 0.875 22 A N 0.238 123.070 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 22 A C 0.274 177.872 177.584 0.023 0.000 1.323 22 A CA 1.200 53.248 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 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.076 119.144 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 23 E C -0.501 176.139 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.526 31.255 29.700 0.047 0.000 1.244 23 E HN 0.525 nan 8.360 nan 0.000 0.408 24 c N 2.603 121.249 118.600 0.076 0.000 2.354 24 c HA 0.495 5.066 4.570 -0.000 0.000 0.381 24 c C -0.413 173.789 174.090 0.186 0.000 1.240 24 c CA -0.585 55.810 56.329 0.110 0.000 2.089 24 c CB 0.499 43.053 42.510 0.075 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.473 122.437 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 0.000 0.000 0.363 25 F C 0.316 176.133 175.800 0.029 0.000 1.122 25 F CA -0.648 57.369 58.000 0.029 0.000 1.129 25 F CB 0.047 39.059 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.293 126.468 120.400 -0.374 0.000 2.339 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 26 D C 1.141 177.095 176.300 -0.576 0.000 1.214 26 D CA 0.200 53.999 54.000 -0.335 0.000 0.877 26 D CB 0.916 41.603 40.800 -0.189 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.841 124.850 121.223 -0.357 0.000 2.376 27 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 27 L C 2.087 178.840 176.870 -0.195 0.000 1.133 27 L CA 0.247 54.914 54.840 -0.288 0.000 0.816 27 L CB -0.083 41.915 42.059 -0.101 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.129 119.999 121.223 -0.158 0.000 2.249 28 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 28 L C 1.847 178.662 176.870 -0.092 0.000 1.090 28 L CA 1.373 56.155 54.840 -0.096 0.000 0.802 28 L CB 0.202 42.221 42.059 -0.066 0.000 0.947 28 L HN -0.068 nan 8.230 nan 0.000 0.453 29 V N -0.481 119.362 119.914 -0.119 0.000 3.660 29 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 29 V C 0.634 176.674 176.094 -0.090 0.000 1.317 29 V CA -0.154 62.114 62.300 -0.053 0.000 1.097 29 V CB -0.565 31.268 31.823 0.016 0.000 0.863 29 V HN 0.434 nan 8.190 nan 0.000 0.438 30 R N 0.761 121.099 120.500 -0.269 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.066 176.134 176.300 -0.166 0.000 1.053 30 R CA 0.627 56.547 56.100 -0.301 0.000 0.705 30 R CB -2.457 27.805 30.300 -0.063 0.000 1.124 30 R HN 0.591 nan 8.270 nan 0.000 0.444 31 H N -1.710 117.218 119.070 -0.238 0.000 2.949 31 H HA 0.450 5.006 4.556 -0.000 0.000 0.310 31 H C -0.312 175.073 175.328 0.094 0.000 1.405 31 H CA -0.531 55.526 56.048 0.015 0.000 1.253 31 H CB 2.063 31.810 29.762 -0.024 0.000 1.932 31 H HN 0.147 nan 8.280 nan 0.000 0.602 32 c N 2.547 121.382 118.600 0.391 0.000 2.298 32 c HA 0.557 5.127 4.570 -0.000 0.000 0.323 32 c C -0.199 173.961 174.090 0.117 0.000 1.284 32 c CA -0.593 55.893 56.329 0.263 0.000 1.577 32 c CB -0.371 42.278 42.510 0.230 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.159 121.117 119.914 0.073 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.147 176.254 176.094 0.022 0.000 1.120 33 V CA -0.935 61.374 62.300 0.016 0.000 0.980 33 V CB 1.268 33.081 31.823 -0.017 0.000 1.033 33 V HN 1.069 nan 8.190 nan 0.000 0.429 34 A N 1.261 124.085 122.820 0.007 0.000 2.573 34 A HA 0.128 4.448 4.320 -0.000 0.000 0.250 34 A C 1.298 178.888 177.584 0.011 0.000 1.049 34 A CA 0.600 52.643 52.037 0.010 0.000 0.767 34 A CB -0.602 18.398 19.000 0.001 0.000 0.965 34 A HN 1.379 nan 8.150 nan 0.000 0.514 35 c N 2.616 121.227 118.600 0.018 0.000 2.413 35 c HA -0.081 4.489 4.570 -0.000 0.000 0.292 35 c C 2.521 176.616 174.090 0.009 0.000 1.435 35 c CA 0.944 57.283 56.329 0.018 0.000 1.791 35 c CB -1.643 40.880 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.257 109.060 108.800 0.005 0.000 2.534 36 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 36 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 36 G C 1.442 176.341 174.900 -0.002 0.000 1.128 36 G CA 0.304 45.405 45.100 0.002 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.713 120.507 121.223 -0.004 0.000 2.240 37 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 37 L C 0.133 176.998 176.870 -0.009 0.000 1.106 37 L CA 0.047 54.882 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 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.119 121.339 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.089 176.780 176.870 -0.000 0.000 1.023 38 L CA -0.059 54.778 54.840 -0.005 0.000 0.812 38 L CB 1.493 43.548 42.059 -0.005 0.000 1.223 38 L HN -0.041 nan 8.230 nan 0.000 0.421 39 R N 1.667 122.167 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 -0.000 0.000 0.336 39 R C -0.507 175.794 176.300 0.002 0.000 0.996 39 R CA -0.401 55.699 56.100 0.001 0.000 0.847 39 R CB 0.832 31.132 30.300 -0.000 0.000 1.127 39 R HN 0.682 nan 8.270 nan 0.000 0.465 40 T N 1.015 115.572 114.554 0.005 0.000 2.864 40 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 40 T C -1.539 173.165 174.700 0.007 0.000 1.011 40 T CA -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.356 70.230 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