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_p 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 62.005 62.100 -0.158 0.000 1.349 17 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 18 P HA 0.412 nan 4.420 nan 0.000 0.270 18 P C 0.079 177.339 177.300 -0.067 0.000 1.227 18 P CA -0.340 62.683 63.100 -0.127 0.000 0.788 18 P CB 0.397 32.055 31.700 -0.070 0.000 0.926 19 c N -0.470 118.123 118.600 -0.011 0.000 2.345 19 c HA 0.330 4.900 4.570 0.000 0.000 0.369 19 c C 0.859 174.965 174.090 0.026 0.000 1.273 19 c CA -0.844 55.504 56.329 0.032 0.000 2.310 19 c CB 0.933 43.499 42.510 0.094 0.000 2.219 19 c HN 0.426 nan 8.230 nan 0.000 0.587 20 V N 2.996 122.928 119.914 0.031 0.000 2.901 20 V HA 0.087 4.207 4.120 0.000 0.000 0.307 20 V C -1.898 174.210 176.094 0.024 0.000 1.084 20 V CA -0.333 61.980 62.300 0.023 0.000 1.184 20 V CB -0.138 31.699 31.823 0.024 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.251 nan 4.420 nan 0.000 0.269 21 P C 0.338 177.649 177.300 0.019 0.000 1.215 21 P CA 1.009 64.120 63.100 0.018 0.000 0.780 21 P CB 0.478 32.185 31.700 0.012 0.000 0.898 22 A N 0.259 123.091 122.820 0.020 0.000 2.952 22 A HA -0.232 4.088 4.320 0.000 0.000 0.252 22 A C 0.271 177.869 177.584 0.023 0.000 1.323 22 A CA 1.190 53.238 52.037 0.018 0.000 0.957 22 A CB -2.472 16.537 19.000 0.014 0.000 1.130 22 A HN 0.603 nan 8.150 nan 0.000 0.799 23 E N -1.099 119.121 120.200 0.033 0.000 2.287 23 E HA 0.530 4.880 4.350 0.000 0.000 0.274 23 E C -0.523 176.116 176.600 0.066 0.000 0.896 23 E CA -0.392 56.035 56.400 0.044 0.000 0.788 23 E CB 1.557 31.285 29.700 0.046 0.000 1.244 23 E HN 0.528 nan 8.360 nan 0.000 0.408 24 c N 2.604 121.249 118.600 0.075 0.000 2.423 24 c HA 0.498 5.068 4.570 0.000 0.000 0.378 24 c C -0.438 173.761 174.090 0.181 0.000 1.244 24 c CA -0.596 55.798 56.329 0.108 0.000 1.978 24 c CB 0.524 43.078 42.510 0.073 0.000 2.252 24 c HN 0.728 nan 8.230 nan 0.000 0.526 25 F N 2.498 122.461 119.950 0.022 0.000 2.371 25 F HA 0.283 4.810 4.527 -0.000 0.000 0.363 25 F C 0.321 176.139 175.800 0.029 0.000 1.122 25 F CA -0.639 57.379 58.000 0.029 0.000 1.129 25 F CB 0.051 39.063 39.000 0.020 0.000 1.173 25 F HN 0.515 nan 8.300 nan 0.000 0.489 26 D N 6.288 126.467 120.400 -0.368 0.000 2.339 26 D HA 0.066 4.706 4.640 0.000 0.000 0.256 26 D C 1.137 177.096 176.300 -0.568 0.000 1.214 26 D CA 0.189 53.992 54.000 -0.329 0.000 0.877 26 D CB 0.912 41.599 40.800 -0.187 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.826 124.836 121.223 -0.354 0.000 2.376 27 L HA -0.123 4.217 4.340 0.000 0.000 0.219 27 L C 2.086 178.841 176.870 -0.192 0.000 1.133 27 L CA 0.256 54.925 54.840 -0.285 0.000 0.816 27 L CB -0.086 41.913 42.059 -0.100 0.000 0.933 27 L HN 0.423 nan 8.230 nan 0.000 0.449 28 L N -1.122 120.008 121.223 -0.155 0.000 2.249 28 L HA 0.000 4.340 4.340 0.000 0.000 0.207 28 L C 1.851 178.666 176.870 -0.091 0.000 1.090 28 L CA 1.379 56.163 54.840 -0.094 0.000 0.802 28 L CB 0.193 42.213 42.059 -0.064 0.000 0.947 28 L HN -0.069 nan 8.230 nan 0.000 0.453 29 V N -0.472 119.372 119.914 -0.117 0.000 3.660 29 V HA 0.187 4.307 4.120 0.000 0.000 0.276 29 V C 0.636 176.676 176.094 -0.090 0.000 1.317 29 V CA -0.149 62.120 62.300 -0.053 0.000 1.097 29 V CB -0.575 31.259 31.823 0.017 0.000 0.863 29 V HN 0.437 nan 8.190 nan 0.000 0.438 30 R N 0.768 121.109 120.500 -0.266 0.000 3.416 30 R HA -0.184 4.156 4.340 0.000 0.000 0.263 30 R C -0.067 176.136 176.300 -0.162 0.000 1.053 30 R CA 0.627 56.549 56.100 -0.298 0.000 0.705 30 R CB -2.457 27.806 30.300 -0.062 0.000 1.124 30 R HN 0.593 nan 8.270 nan 0.000 0.444 31 H N -1.726 117.202 119.070 -0.235 0.000 2.949 31 H HA 0.454 5.010 4.556 0.000 0.000 0.310 31 H C -0.321 175.065 175.328 0.096 0.000 1.405 31 H CA -0.521 55.538 56.048 0.018 0.000 1.253 31 H CB 2.063 31.811 29.762 -0.024 0.000 1.932 31 H HN 0.149 nan 8.280 nan 0.000 0.602 32 c N 2.531 121.364 118.600 0.389 0.000 2.298 32 c HA 0.561 5.131 4.570 0.000 0.000 0.323 32 c C -0.196 173.963 174.090 0.115 0.000 1.284 32 c CA -0.597 55.889 56.329 0.260 0.000 1.577 32 c CB -0.327 42.320 42.510 0.229 0.000 2.249 32 c HN 0.433 nan 8.230 nan 0.000 0.497 33 V N 1.111 121.068 119.914 0.071 0.000 3.007 33 V HA 0.917 5.037 4.120 0.000 0.000 0.311 33 V C 0.150 176.256 176.094 0.020 0.000 1.120 33 V CA -0.938 61.370 62.300 0.014 0.000 0.980 33 V CB 1.280 33.092 31.823 -0.018 0.000 1.033 33 V HN 1.067 nan 8.190 nan 0.000 0.429 34 A N 1.174 123.997 122.820 0.006 0.000 2.561 34 A HA 0.132 4.452 4.320 0.000 0.000 0.251 34 A C 1.299 178.889 177.584 0.010 0.000 1.062 34 A CA 0.588 52.630 52.037 0.009 0.000 0.761 34 A CB -0.621 18.379 19.000 0.000 0.000 0.986 34 A HN 1.369 nan 8.150 nan 0.000 0.510 35 c N 2.620 121.230 118.600 0.018 0.000 2.399 35 c HA -0.089 4.481 4.570 0.000 0.000 0.296 35 c C 2.533 176.628 174.090 0.009 0.000 1.415 35 c CA 0.959 57.299 56.329 0.017 0.000 1.798 35 c CB -1.649 40.874 42.510 0.022 0.000 1.802 35 c HN 1.006 nan 8.230 nan 0.000 0.549 36 G N 0.293 109.096 108.800 0.005 0.000 2.509 36 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 36 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 36 G C 1.443 176.342 174.900 -0.002 0.000 1.124 36 G CA 0.324 45.425 45.100 0.001 0.000 0.776 36 G HN 0.571 nan 8.290 nan 0.000 0.547 37 L N -0.713 120.507 121.223 -0.005 0.000 2.240 37 L HA 0.210 4.550 4.340 0.000 0.000 0.211 37 L C 0.121 176.985 176.870 -0.009 0.000 1.106 37 L CA 0.034 54.868 54.840 -0.009 0.000 0.793 37 L CB -0.104 41.946 42.059 -0.015 0.000 0.927 37 L HN 0.047 nan 8.230 nan 0.000 0.446 38 L N 0.109 121.328 121.223 -0.006 0.000 2.313 38 L HA 0.349 4.689 4.340 0.000 0.000 0.283 38 L C -0.089 176.781 176.870 -0.001 0.000 1.013 38 L CA -0.071 54.766 54.840 -0.005 0.000 0.816 38 L CB 1.500 43.556 42.059 -0.006 0.000 1.236 38 L HN -0.042 nan 8.230 nan 0.000 0.419 39 R N 1.658 122.157 120.500 -0.001 0.000 2.215 39 R HA 0.558 4.898 4.340 0.000 0.000 0.336 39 R C -0.510 175.791 176.300 0.002 0.000 0.996 39 R CA -0.402 55.698 56.100 0.001 0.000 0.847 39 R CB 0.819 31.119 30.300 -0.001 0.000 1.127 39 R HN 0.681 nan 8.270 nan 0.000 0.465 40 T N 1.019 115.576 114.554 0.005 0.000 2.833 40 T HA 0.495 4.845 4.350 0.000 0.000 0.297 40 T C -1.530 173.174 174.700 0.007 0.000 1.015 40 T CA -1.458 60.646 62.100 0.007 0.000 0.963 40 T CB 1.356 70.231 68.868 0.010 0.000 0.955 40 T HN 0.284 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