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_V 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 -0.119 0.000 0.612 18 P HA 0.401 nan 4.420 nan 0.000 0.270 18 P C 0.098 177.355 177.300 -0.071 0.000 1.221 18 P CA -0.338 62.683 63.100 -0.131 0.000 0.788 18 P CB 0.387 32.044 31.700 -0.072 0.000 0.904 19 c N -0.483 118.108 118.600 -0.015 0.000 2.345 19 c HA 0.327 4.897 4.570 -0.000 0.000 0.369 19 c C 0.853 174.957 174.090 0.024 0.000 1.273 19 c CA -0.848 55.498 56.329 0.029 0.000 2.310 19 c CB 0.914 43.478 42.510 0.091 0.000 2.219 19 c HN 0.425 nan 8.230 nan 0.000 0.587 20 V N 3.015 122.947 119.914 0.029 0.000 2.901 20 V HA 0.089 4.209 4.120 -0.000 0.000 0.307 20 V C -1.893 174.215 176.094 0.024 0.000 1.084 20 V CA -0.341 61.972 62.300 0.022 0.000 1.184 20 V CB -0.125 31.711 31.823 0.023 0.000 0.941 20 V HN 0.772 nan 8.190 nan 0.000 0.493 21 P HA 0.237 nan 4.420 nan 0.000 0.268 21 P C 0.341 177.653 177.300 0.019 0.000 1.208 21 P CA 1.012 64.122 63.100 0.017 0.000 0.777 21 P CB 0.449 32.156 31.700 0.012 0.000 0.875 22 A N 0.239 123.071 122.820 0.020 0.000 2.952 22 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 22 A C 0.267 177.865 177.584 0.023 0.000 1.323 22 A CA 1.204 53.252 52.037 0.019 0.000 0.957 22 A CB -2.474 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 -1.109 119.111 120.200 0.033 0.000 2.287 23 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 23 E C -0.507 176.133 176.600 0.067 0.000 0.896 23 E CA -0.395 56.032 56.400 0.045 0.000 0.788 23 E CB 1.528 31.256 29.700 0.047 0.000 1.244 23 E HN 0.529 nan 8.360 nan 0.000 0.408 24 c N 2.587 121.233 118.600 0.077 0.000 2.354 24 c HA 0.500 5.070 4.570 -0.000 0.000 0.381 24 c C -0.434 173.768 174.090 0.186 0.000 1.240 24 c CA -0.589 55.806 56.329 0.110 0.000 2.089 24 c CB 0.525 43.080 42.510 0.075 0.000 2.234 24 c HN 0.727 nan 8.230 nan 0.000 0.544 25 F N 2.487 122.450 119.950 0.023 0.000 2.371 25 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 25 F C 0.322 176.139 175.800 0.029 0.000 1.122 25 F CA -0.676 57.342 58.000 0.029 0.000 1.129 25 F CB 0.043 39.055 39.000 0.020 0.000 1.173 25 F HN 0.514 nan 8.300 nan 0.000 0.489 26 D N 6.316 126.502 120.400 -0.357 0.000 2.339 26 D HA 0.060 4.700 4.640 -0.000 0.000 0.256 26 D C 1.160 177.117 176.300 -0.572 0.000 1.214 26 D CA 0.200 54.004 54.000 -0.328 0.000 0.877 26 D CB 0.899 41.589 40.800 -0.184 0.000 1.111 26 D HN 0.713 nan 8.370 nan 0.000 0.478 27 L N 3.841 124.847 121.223 -0.361 0.000 2.376 27 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 27 L C 2.104 178.854 176.870 -0.200 0.000 1.133 27 L CA 0.271 54.933 54.840 -0.296 0.000 0.816 27 L CB -0.096 41.898 42.059 -0.107 0.000 0.933 27 L HN 0.425 nan 8.230 nan 0.000 0.449 28 L N -1.100 120.027 121.223 -0.160 0.000 2.209 28 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 28 L C 1.865 178.679 176.870 -0.093 0.000 1.094 28 L CA 1.397 56.178 54.840 -0.097 0.000 0.790 28 L CB 0.173 42.193 42.059 -0.066 0.000 0.932 28 L HN -0.068 nan 8.230 nan 0.000 0.447 29 V N -0.458 119.385 119.914 -0.118 0.000 3.660 29 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 29 V C 0.634 176.673 176.094 -0.092 0.000 1.317 29 V CA -0.141 62.127 62.300 -0.052 0.000 1.097 29 V CB -0.588 31.247 31.823 0.019 0.000 0.863 29 V HN 0.441 nan 8.190 nan 0.000 0.438 30 R N 0.771 121.109 120.500 -0.270 0.000 3.416 30 R HA -0.183 4.157 4.340 -0.000 0.000 0.263 30 R C -0.076 176.124 176.300 -0.166 0.000 1.053 30 R CA 0.620 56.537 56.100 -0.305 0.000 0.705 30 R CB -2.457 27.803 30.300 -0.067 0.000 1.124 30 R HN 0.592 nan 8.270 nan 0.000 0.444 31 H N -1.728 117.206 119.070 -0.227 0.000 2.949 31 H HA 0.452 5.008 4.556 -0.000 0.000 0.310 31 H C -0.311 175.084 175.328 0.111 0.000 1.405 31 H CA -0.522 55.542 56.048 0.028 0.000 1.253 31 H CB 2.064 31.816 29.762 -0.018 0.000 1.932 31 H HN 0.150 nan 8.280 nan 0.000 0.602 32 c N 2.509 121.350 118.600 0.401 0.000 2.298 32 c HA 0.568 5.138 4.570 -0.000 0.000 0.323 32 c C -0.203 173.960 174.090 0.121 0.000 1.284 32 c CA -0.581 55.909 56.329 0.268 0.000 1.577 32 c CB -0.319 42.330 42.510 0.232 0.000 2.249 32 c HN 0.435 nan 8.230 nan 0.000 0.497 33 V N 1.101 121.060 119.914 0.076 0.000 3.007 33 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 33 V C 0.130 176.238 176.094 0.023 0.000 1.120 33 V CA -0.950 61.361 62.300 0.018 0.000 0.980 33 V CB 1.255 33.070 31.823 -0.014 0.000 1.033 33 V HN 1.077 nan 8.190 nan 0.000 0.429 34 A N 1.128 123.953 122.820 0.008 0.000 2.561 34 A HA 0.132 4.452 4.320 -0.000 0.000 0.251 34 A C 1.295 178.886 177.584 0.012 0.000 1.062 34 A CA 0.599 52.642 52.037 0.010 0.000 0.761 34 A CB -0.622 18.379 19.000 0.001 0.000 0.986 34 A HN 1.383 nan 8.150 nan 0.000 0.510 35 c N 2.613 121.224 118.600 0.019 0.000 2.399 35 c HA -0.084 4.486 4.570 -0.000 0.000 0.296 35 c C 2.518 176.614 174.090 0.010 0.000 1.415 35 c CA 0.945 57.285 56.329 0.018 0.000 1.798 35 c CB -1.646 40.877 42.510 0.022 0.000 1.802 35 c HN 1.004 nan 8.230 nan 0.000 0.549 36 G N 0.260 109.064 108.800 0.006 0.000 2.534 36 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 36 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 36 G C 1.441 176.341 174.900 -0.001 0.000 1.128 36 G CA 0.300 45.401 45.100 0.002 0.000 0.784 36 G HN 0.569 nan 8.290 nan 0.000 0.542 37 L N -0.706 120.515 121.223 -0.004 0.000 2.240 37 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 37 L C 0.136 177.001 176.870 -0.008 0.000 1.106 37 L CA 0.045 54.880 54.840 -0.009 0.000 0.793 37 L CB -0.102 41.949 42.059 -0.014 0.000 0.927 37 L HN 0.048 nan 8.230 nan 0.000 0.446 38 L N 0.114 121.334 121.223 -0.005 0.000 2.296 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 38 L C -0.087 176.783 176.870 -0.000 0.000 1.023 38 L CA -0.057 54.781 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 1.661 122.160 120.500 -0.001 0.000 2.215 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.336 39 R C -0.514 175.788 176.300 0.002 0.000 0.996 39 R CA -0.404 55.696 56.100 0.001 0.000 0.847 39 R CB 0.838 31.137 30.300 -0.000 0.000 1.127 39 R HN 0.682 nan 8.270 nan 0.000 0.465 40 T N 1.007 115.564 114.554 0.005 0.000 2.864 40 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 40 T C -1.532 173.172 174.700 0.007 0.000 1.011 40 T CA -1.456 60.648 62.100 0.007 0.000 0.975 40 T CB 1.360 70.234 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