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_2 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 62.004 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 0.406 nan 4.420 nan 0.000 0.270 18 P C 0.097 177.357 177.300 -0.067 0.000 1.227 18 P CA -0.341 62.682 63.100 -0.128 0.000 0.788 18 P CB 0.393 32.051 31.700 -0.071 0.000 0.926 19 c N -0.483 118.111 118.600 -0.010 0.000 2.345 19 c HA 0.328 4.898 4.570 -0.000 0.000 0.369 19 c C 0.860 174.965 174.090 0.026 0.000 1.273 19 c CA -0.844 55.505 56.329 0.033 0.000 2.310 19 c CB 0.901 43.469 42.510 0.096 0.000 2.219 19 c HN 0.423 nan 8.230 nan 0.000 0.587 20 V N 2.991 122.923 119.914 0.031 0.000 2.901 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 20 V C -1.899 174.210 176.094 0.025 0.000 1.084 20 V CA -0.355 61.959 62.300 0.023 0.000 1.184 20 V CB -0.121 31.716 31.823 0.024 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 0.340 177.652 177.300 0.019 0.000 1.208 21 P CA 1.018 64.129 63.100 0.018 0.000 0.777 21 P CB 0.458 32.165 31.700 0.012 0.000 0.875 22 A N 0.272 123.104 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 -0.000 0.000 0.252 22 A C 0.268 177.866 177.584 0.023 0.000 1.323 22 A CA 1.187 53.235 52.037 0.018 0.000 0.957 22 A CB -2.475 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 -1.084 119.136 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 23 E C -0.506 176.134 176.600 0.067 0.000 0.896 23 E CA -0.398 56.029 56.400 0.045 0.000 0.788 23 E CB 1.529 31.256 29.700 0.047 0.000 1.244 23 E HN 0.527 nan 8.360 nan 0.000 0.408 24 c N 2.602 121.248 118.600 0.076 0.000 2.354 24 c HA 0.497 5.067 4.570 -0.000 0.000 0.381 24 c C -0.424 173.776 174.090 0.183 0.000 1.240 24 c CA -0.585 55.809 56.329 0.109 0.000 2.089 24 c CB 0.504 43.058 42.510 0.074 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.477 122.440 119.950 0.022 0.000 2.350 25 F HA 0.281 4.808 4.527 0.000 0.000 0.365 25 F C 0.319 176.137 175.800 0.029 0.000 1.122 25 F CA -0.665 57.352 58.000 0.029 0.000 1.139 25 F CB 0.041 39.053 39.000 0.020 0.000 1.220 25 F HN 0.517 nan 8.300 nan 0.000 0.499 26 D N 6.301 126.480 120.400 -0.369 0.000 2.339 26 D HA 0.057 4.697 4.640 -0.000 0.000 0.256 26 D C 1.164 177.120 176.300 -0.574 0.000 1.214 26 D CA 0.220 54.020 54.000 -0.333 0.000 0.877 26 D CB 0.900 41.587 40.800 -0.188 0.000 1.111 26 D HN 0.714 nan 8.370 nan 0.000 0.478 27 L N 3.850 124.860 121.223 -0.356 0.000 2.376 27 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 27 L C 2.103 178.857 176.870 -0.194 0.000 1.133 27 L CA 0.262 54.931 54.840 -0.286 0.000 0.816 27 L CB -0.098 41.902 42.059 -0.099 0.000 0.933 27 L HN 0.426 nan 8.230 nan 0.000 0.449 28 L N -1.051 120.078 121.223 -0.156 0.000 2.162 28 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 28 L C 1.870 178.685 176.870 -0.092 0.000 1.086 28 L CA 1.432 56.215 54.840 -0.095 0.000 0.778 28 L CB 0.154 42.174 42.059 -0.065 0.000 0.928 28 L HN -0.064 nan 8.230 nan 0.000 0.446 29 V N -0.472 119.371 119.914 -0.119 0.000 3.660 29 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 29 V C 0.648 176.685 176.094 -0.095 0.000 1.317 29 V CA -0.136 62.131 62.300 -0.055 0.000 1.097 29 V CB -0.590 31.243 31.823 0.016 0.000 0.863 29 V HN 0.440 nan 8.190 nan 0.000 0.438 30 R N 0.745 121.081 120.500 -0.274 0.000 3.416 30 R HA -0.185 4.155 4.340 -0.000 0.000 0.263 30 R C -0.064 176.135 176.300 -0.170 0.000 1.053 30 R CA 0.631 56.548 56.100 -0.304 0.000 0.705 30 R CB -2.462 27.800 30.300 -0.064 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.712 117.213 119.070 -0.242 0.000 2.949 31 H HA 0.454 5.010 4.556 -0.000 0.000 0.310 31 H C -0.311 175.071 175.328 0.089 0.000 1.405 31 H CA -0.529 55.526 56.048 0.012 0.000 1.253 31 H CB 2.059 31.805 29.762 -0.026 0.000 1.932 31 H HN 0.148 nan 8.280 nan 0.000 0.602 32 c N 2.514 121.346 118.600 0.387 0.000 2.298 32 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 32 c C -0.199 173.960 174.090 0.114 0.000 1.284 32 c CA -0.594 55.891 56.329 0.260 0.000 1.577 32 c CB -0.314 42.334 42.510 0.230 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.087 121.044 119.914 0.071 0.000 3.007 33 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 33 V C 0.138 176.245 176.094 0.020 0.000 1.120 33 V CA -0.941 61.367 62.300 0.014 0.000 0.980 33 V CB 1.265 33.077 31.823 -0.019 0.000 1.033 33 V HN 1.074 nan 8.190 nan 0.000 0.429 34 A N 1.161 123.985 122.820 0.006 0.000 2.561 34 A HA 0.134 4.454 4.320 -0.000 0.000 0.251 34 A C 1.296 178.886 177.584 0.010 0.000 1.062 34 A CA 0.593 52.635 52.037 0.009 0.000 0.761 34 A CB -0.606 18.394 19.000 0.000 0.000 0.986 34 A HN 1.378 nan 8.150 nan 0.000 0.510 35 c N 2.606 121.216 118.600 0.018 0.000 2.399 35 c HA -0.084 4.486 4.570 -0.000 0.000 0.296 35 c C 2.518 176.613 174.090 0.009 0.000 1.415 35 c CA 0.952 57.291 56.329 0.017 0.000 1.798 35 c CB -1.643 40.880 42.510 0.022 0.000 1.802 35 c HN 1.004 nan 8.230 nan 0.000 0.549 36 G N 0.247 109.050 108.800 0.005 0.000 2.534 36 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 36 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 36 G C 1.443 176.342 174.900 -0.002 0.000 1.128 36 G CA 0.293 45.393 45.100 0.001 0.000 0.784 36 G HN 0.568 nan 8.290 nan 0.000 0.542 37 L N -0.703 120.517 121.223 -0.005 0.000 2.240 37 L HA 0.207 4.546 4.340 -0.000 0.000 0.211 37 L C 0.142 177.007 176.870 -0.009 0.000 1.106 37 L CA 0.051 54.886 54.840 -0.009 0.000 0.793 37 L CB -0.108 41.941 42.059 -0.015 0.000 0.927 37 L HN 0.050 nan 8.230 nan 0.000 0.446 38 L N 0.095 121.314 121.223 -0.006 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.082 176.788 176.870 -0.001 0.000 1.023 38 L CA -0.058 54.779 54.840 -0.005 0.000 0.812 38 L CB 1.494 43.550 42.059 -0.006 0.000 1.223 38 L HN -0.042 nan 8.230 nan 0.000 0.421 39 R N 1.656 122.155 120.500 -0.001 0.000 2.215 39 R HA 0.553 4.893 4.340 -0.000 0.000 0.337 39 R C -0.515 175.786 176.300 0.002 0.000 1.010 39 R CA -0.400 55.700 56.100 0.001 0.000 0.871 39 R CB 0.822 31.121 30.300 -0.001 0.000 1.134 39 R HN 0.683 nan 8.270 nan 0.000 0.477 40 T N 1.006 115.563 114.554 0.005 0.000 2.833 40 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 40 T C -1.527 173.177 174.700 0.007 0.000 1.015 40 T CA -1.455 60.649 62.100 0.007 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