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_g 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 62.003 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 0.400 nan 4.420 nan 0.000 0.270 18 P C 0.062 177.321 177.300 -0.068 0.000 1.221 18 P CA -0.336 62.686 63.100 -0.130 0.000 0.788 18 P CB 0.391 32.048 31.700 -0.072 0.000 0.904 19 c N -0.471 118.123 118.600 -0.010 0.000 2.345 19 c HA 0.325 4.895 4.570 -0.000 0.000 0.369 19 c C 0.846 174.952 174.090 0.027 0.000 1.273 19 c CA -0.851 55.499 56.329 0.034 0.000 2.310 19 c CB 0.968 43.537 42.510 0.097 0.000 2.219 19 c HN 0.428 nan 8.230 nan 0.000 0.587 20 V N 3.458 123.390 119.914 0.031 0.000 2.901 20 V HA 0.088 4.208 4.120 -0.000 0.000 0.307 20 V C -1.799 174.310 176.094 0.025 0.000 1.084 20 V CA -0.349 61.965 62.300 0.023 0.000 1.184 20 V CB -0.169 31.668 31.823 0.024 0.000 0.941 20 V HN 0.774 nan 8.190 nan 0.000 0.493 21 P HA 0.240 nan 4.420 nan 0.000 0.270 21 P C 0.336 177.648 177.300 0.020 0.000 1.223 21 P CA 0.827 63.938 63.100 0.018 0.000 0.785 21 P CB 0.454 32.161 31.700 0.013 0.000 0.923 22 A N -0.290 122.543 122.820 0.020 0.000 2.952 22 A HA -0.238 4.082 4.320 -0.000 0.000 0.252 22 A C 0.261 177.859 177.584 0.023 0.000 1.323 22 A CA 1.308 53.356 52.037 0.018 0.000 0.957 22 A CB -2.554 16.454 19.000 0.014 0.000 1.130 22 A HN 0.622 nan 8.150 nan 0.000 0.799 23 E N -1.084 119.136 120.200 0.033 0.000 2.287 23 E HA 0.525 4.875 4.350 -0.000 0.000 0.274 23 E C -0.488 176.152 176.600 0.067 0.000 0.896 23 E CA -0.407 56.020 56.400 0.045 0.000 0.788 23 E CB 1.500 31.228 29.700 0.047 0.000 1.244 23 E HN 0.521 nan 8.360 nan 0.000 0.408 24 c N 2.605 121.251 118.600 0.076 0.000 2.354 24 c HA 0.495 5.065 4.570 -0.000 0.000 0.381 24 c C -0.411 173.791 174.090 0.186 0.000 1.240 24 c CA -0.589 55.806 56.329 0.110 0.000 2.089 24 c CB 0.496 43.051 42.510 0.075 0.000 2.234 24 c HN 0.728 nan 8.230 nan 0.000 0.544 25 F N 2.457 122.420 119.950 0.022 0.000 2.371 25 F HA 0.284 4.811 4.527 0.000 0.000 0.363 25 F C 0.305 176.123 175.800 0.029 0.000 1.122 25 F CA -0.663 57.355 58.000 0.029 0.000 1.129 25 F CB 0.050 39.062 39.000 0.020 0.000 1.173 25 F HN 0.514 nan 8.300 nan 0.000 0.489 26 D N 6.315 126.486 120.400 -0.382 0.000 2.339 26 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 26 D C 1.155 177.104 176.300 -0.584 0.000 1.214 26 D CA 0.194 53.990 54.000 -0.340 0.000 0.877 26 D CB 0.914 41.599 40.800 -0.191 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.828 124.832 121.223 -0.365 0.000 2.376 27 L HA -0.128 4.211 4.340 -0.000 0.000 0.219 27 L C 2.100 178.852 176.870 -0.196 0.000 1.133 27 L CA 0.278 54.943 54.840 -0.292 0.000 0.816 27 L CB -0.092 41.905 42.059 -0.103 0.000 0.933 27 L HN 0.424 nan 8.230 nan 0.000 0.449 28 L N -1.122 120.006 121.223 -0.158 0.000 2.249 28 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 28 L C 1.852 178.667 176.870 -0.093 0.000 1.090 28 L CA 1.369 56.151 54.840 -0.096 0.000 0.802 28 L CB 0.193 42.212 42.059 -0.066 0.000 0.947 28 L HN -0.070 nan 8.230 nan 0.000 0.453 29 V N -0.461 119.382 119.914 -0.120 0.000 3.660 29 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 29 V C 0.629 176.667 176.094 -0.093 0.000 1.317 29 V CA -0.150 62.117 62.300 -0.055 0.000 1.097 29 V CB -0.581 31.252 31.823 0.015 0.000 0.863 29 V HN 0.439 nan 8.190 nan 0.000 0.438 30 R N 0.773 121.110 120.500 -0.271 0.000 3.416 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.263 30 R C -0.075 176.128 176.300 -0.163 0.000 1.053 30 R CA 0.624 56.543 56.100 -0.302 0.000 0.705 30 R CB -2.457 27.805 30.300 -0.063 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.728 117.198 119.070 -0.240 0.000 2.949 31 H HA 0.452 5.008 4.556 -0.000 0.000 0.310 31 H C -0.320 175.066 175.328 0.097 0.000 1.405 31 H CA -0.525 55.535 56.048 0.019 0.000 1.253 31 H CB 2.055 31.804 29.762 -0.023 0.000 1.932 31 H HN 0.150 nan 8.280 nan 0.000 0.602 32 c N 2.520 121.355 118.600 0.391 0.000 2.298 32 c HA 0.565 5.135 4.570 -0.000 0.000 0.323 32 c C -0.203 173.955 174.090 0.113 0.000 1.284 32 c CA -0.593 55.893 56.329 0.261 0.000 1.577 32 c CB -0.339 42.309 42.510 0.231 0.000 2.249 32 c HN 0.432 nan 8.230 nan 0.000 0.497 33 V N 1.124 121.081 119.914 0.071 0.000 3.007 33 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 33 V C 0.136 176.242 176.094 0.020 0.000 1.120 33 V CA -0.933 61.375 62.300 0.014 0.000 0.980 33 V CB 1.259 33.071 31.823 -0.019 0.000 1.033 33 V HN 1.077 nan 8.190 nan 0.000 0.429 34 A N 1.265 124.089 122.820 0.006 0.000 2.573 34 A HA 0.131 4.451 4.320 -0.000 0.000 0.250 34 A C 1.301 178.891 177.584 0.010 0.000 1.049 34 A CA 0.604 52.647 52.037 0.009 0.000 0.767 34 A CB -0.588 18.412 19.000 0.000 0.000 0.965 34 A HN 1.390 nan 8.150 nan 0.000 0.514 35 c N 2.606 121.216 118.600 0.018 0.000 2.413 35 c HA -0.081 4.489 4.570 -0.000 0.000 0.292 35 c C 2.524 176.619 174.090 0.009 0.000 1.435 35 c CA 0.938 57.277 56.329 0.017 0.000 1.791 35 c CB -1.642 40.881 42.510 0.022 0.000 1.784 35 c HN 1.006 nan 8.230 nan 0.000 0.548 36 G N 0.246 109.050 108.800 0.005 0.000 2.534 36 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 36 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 36 G C 1.450 176.348 174.900 -0.002 0.000 1.128 36 G CA 0.299 45.400 45.100 0.001 0.000 0.784 36 G HN 0.567 nan 8.290 nan 0.000 0.542 37 L N -0.702 120.518 121.223 -0.005 0.000 2.240 37 L HA 0.201 4.541 4.340 -0.000 0.000 0.211 37 L C 0.148 177.013 176.870 -0.009 0.000 1.106 37 L CA 0.060 54.895 54.840 -0.009 0.000 0.793 37 L CB -0.102 41.947 42.059 -0.015 0.000 0.927 37 L HN 0.052 nan 8.230 nan 0.000 0.446 38 L N 0.108 121.327 121.223 -0.006 0.000 2.296 38 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 38 L C -0.085 176.784 176.870 -0.001 0.000 1.023 38 L CA -0.045 54.791 54.840 -0.005 0.000 0.812 38 L CB 1.470 43.525 42.059 -0.006 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.677 122.176 120.500 -0.001 0.000 2.215 39 R HA 0.553 4.893 4.340 -0.000 0.000 0.337 39 R C -0.497 175.805 176.300 0.002 0.000 1.010 39 R CA -0.397 55.704 56.100 0.001 0.000 0.871 39 R CB 0.820 31.119 30.300 -0.001 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.014 115.571 114.554 0.005 0.000 2.864 40 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 40 T C -1.530 173.174 174.700 0.007 0.000 1.011 40 T CA -1.457 60.647 62.100 0.006 0.000 0.975 40 T CB 1.346 70.220 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