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_N 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 68.797 68.868 -0.118 0.000 0.612 18 P HA 0.412 nan 4.420 nan 0.000 0.270 18 P C 0.086 177.344 177.300 -0.070 0.000 1.227 18 P CA -0.345 62.677 63.100 -0.130 0.000 0.788 18 P CB 0.393 32.050 31.700 -0.071 0.000 0.926 19 c N -0.469 118.123 118.600 -0.013 0.000 2.345 19 c HA 0.327 4.897 4.570 0.000 0.000 0.369 19 c C 0.859 174.963 174.090 0.024 0.000 1.273 19 c CA -0.842 55.505 56.329 0.030 0.000 2.310 19 c CB 0.915 43.480 42.510 0.093 0.000 2.219 19 c HN 0.424 nan 8.230 nan 0.000 0.587 20 V N 3.002 122.934 119.914 0.030 0.000 2.901 20 V HA 0.090 4.210 4.120 0.000 0.000 0.307 20 V C -1.897 174.212 176.094 0.024 0.000 1.084 20 V CA -0.347 61.966 62.300 0.022 0.000 1.184 20 V CB -0.127 31.710 31.823 0.023 0.000 0.941 20 V HN 0.773 nan 8.190 nan 0.000 0.493 21 P HA 0.242 nan 4.420 nan 0.000 0.269 21 P C 0.339 177.651 177.300 0.019 0.000 1.215 21 P CA 1.010 64.120 63.100 0.018 0.000 0.780 21 P CB 0.458 32.165 31.700 0.012 0.000 0.898 22 A N 0.244 123.076 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.270 177.868 177.584 0.023 0.000 1.323 22 A CA 1.194 53.243 52.037 0.019 0.000 0.957 22 A CB -2.475 16.534 19.000 0.014 0.000 1.130 22 A HN 0.605 nan 8.150 nan 0.000 0.799 23 E N -1.084 119.136 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 0.000 0.000 0.274 23 E C -0.495 176.145 176.600 0.067 0.000 0.896 23 E CA -0.397 56.030 56.400 0.045 0.000 0.788 23 E CB 1.527 31.255 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.599 121.245 118.600 0.076 0.000 2.354 24 c HA 0.500 5.070 4.570 0.000 0.000 0.381 24 c C -0.427 173.774 174.090 0.185 0.000 1.240 24 c CA -0.580 55.814 56.329 0.109 0.000 2.089 24 c CB 0.503 43.057 42.510 0.074 0.000 2.234 24 c HN 0.725 nan 8.230 nan 0.000 0.544 25 F N 2.449 122.413 119.950 0.022 0.000 2.361 25 F HA 0.285 4.812 4.527 0.000 0.000 0.364 25 F C 0.301 176.118 175.800 0.029 0.000 1.120 25 F CA -0.684 57.333 58.000 0.029 0.000 1.102 25 F CB 0.061 39.072 39.000 0.020 0.000 1.183 25 F HN 0.515 nan 8.300 nan 0.000 0.476 26 D N 6.306 126.486 120.400 -0.367 0.000 2.339 26 D HA 0.061 4.701 4.640 0.000 0.000 0.256 26 D C 1.162 177.114 176.300 -0.580 0.000 1.214 26 D CA 0.215 54.014 54.000 -0.334 0.000 0.877 26 D CB 0.903 41.590 40.800 -0.187 0.000 1.111 26 D HN 0.716 nan 8.370 nan 0.000 0.478 27 L N 3.837 124.843 121.223 -0.362 0.000 2.376 27 L HA -0.131 4.209 4.340 0.000 0.000 0.219 27 L C 2.106 178.858 176.870 -0.197 0.000 1.133 27 L CA 0.275 54.941 54.840 -0.292 0.000 0.816 27 L CB -0.094 41.903 42.059 -0.105 0.000 0.933 27 L HN 0.425 nan 8.230 nan 0.000 0.449 28 L N -1.091 120.037 121.223 -0.158 0.000 2.209 28 L HA -0.009 4.331 4.340 0.000 0.000 0.207 28 L C 1.855 178.669 176.870 -0.092 0.000 1.094 28 L CA 1.406 56.189 54.840 -0.096 0.000 0.790 28 L CB 0.175 42.195 42.059 -0.066 0.000 0.932 28 L HN -0.066 nan 8.230 nan 0.000 0.447 29 V N -0.499 119.343 119.914 -0.119 0.000 3.660 29 V HA 0.188 4.308 4.120 0.000 0.000 0.276 29 V C 0.629 176.667 176.094 -0.094 0.000 1.317 29 V CA -0.154 62.113 62.300 -0.054 0.000 1.097 29 V CB -0.567 31.267 31.823 0.019 0.000 0.863 29 V HN 0.436 nan 8.190 nan 0.000 0.438 30 R N 0.794 121.131 120.500 -0.272 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.075 176.125 176.300 -0.166 0.000 1.053 30 R CA 0.623 56.540 56.100 -0.305 0.000 0.705 30 R CB -2.450 27.812 30.300 -0.064 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.723 117.207 119.070 -0.233 0.000 2.949 31 H HA 0.455 5.011 4.556 0.000 0.000 0.310 31 H C -0.314 175.078 175.328 0.107 0.000 1.405 31 H CA -0.525 55.538 56.048 0.025 0.000 1.253 31 H CB 2.063 31.813 29.762 -0.020 0.000 1.932 31 H HN 0.152 nan 8.280 nan 0.000 0.602 32 c N 2.499 121.336 118.600 0.395 0.000 2.298 32 c HA 0.568 5.138 4.570 0.000 0.000 0.323 32 c C -0.219 173.942 174.090 0.119 0.000 1.284 32 c CA -0.590 55.899 56.329 0.266 0.000 1.577 32 c CB -0.302 42.347 42.510 0.231 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.097 121.056 119.914 0.075 0.000 3.007 33 V HA 0.914 5.034 4.120 0.000 0.000 0.311 33 V C 0.131 176.238 176.094 0.022 0.000 1.120 33 V CA -0.937 61.373 62.300 0.017 0.000 0.980 33 V CB 1.259 33.073 31.823 -0.015 0.000 1.033 33 V HN 1.080 nan 8.190 nan 0.000 0.429 34 A N 1.205 124.030 122.820 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 0.598 52.641 52.037 0.010 0.000 0.761 34 A CB -0.599 18.401 19.000 0.001 0.000 0.986 34 A HN 1.387 nan 8.150 nan 0.000 0.510 35 c N 2.617 121.228 118.600 0.018 0.000 2.399 35 c HA -0.083 4.487 4.570 0.000 0.000 0.296 35 c C 2.521 176.617 174.090 0.009 0.000 1.415 35 c CA 0.942 57.281 56.329 0.018 0.000 1.798 35 c CB -1.651 40.872 42.510 0.022 0.000 1.802 35 c HN 1.005 nan 8.230 nan 0.000 0.549 36 G N 0.277 109.080 108.800 0.005 0.000 2.534 36 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 36 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 36 G C 1.446 176.345 174.900 -0.002 0.000 1.128 36 G CA 0.307 45.408 45.100 0.002 0.000 0.784 36 G HN 0.569 nan 8.290 nan 0.000 0.542 37 L N -0.702 120.519 121.223 -0.004 0.000 2.240 37 L HA 0.205 4.545 4.340 0.000 0.000 0.211 37 L C 0.138 177.003 176.870 -0.009 0.000 1.106 37 L CA 0.048 54.882 54.840 -0.009 0.000 0.793 37 L CB -0.115 41.935 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.091 121.311 121.223 -0.005 0.000 2.296 38 L HA 0.348 4.688 4.340 0.000 0.000 0.286 38 L C -0.085 176.785 176.870 -0.000 0.000 1.023 38 L CA -0.068 54.769 54.840 -0.005 0.000 0.812 38 L CB 1.492 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 1.644 122.143 120.500 -0.001 0.000 2.215 39 R HA 0.555 4.895 4.340 0.000 0.000 0.337 39 R C -0.515 175.786 176.300 0.002 0.000 1.010 39 R CA -0.401 55.699 56.100 0.001 0.000 0.871 39 R CB 0.823 31.123 30.300 -0.000 0.000 1.134 39 R HN 0.685 nan 8.270 nan 0.000 0.477 40 T N 1.003 115.560 114.554 0.005 0.000 2.833 40 T HA 0.495 4.845 4.350 0.000 0.000 0.297 40 T C -1.531 173.174 174.700 0.007 0.000 1.015 40 T CA -1.456 60.648 62.100 0.006 0.000 0.963 40 T CB 1.351 70.225 68.868 0.010 0.000 0.955 40 T HN 0.281 nan 8.240 nan 0.000 0.449 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