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 3c66_1_C DATA FIRST_RESID 80 DATA SEQUENCE DLEVIISLGP DPTRLDAKLL DSYS 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 80 D HA 0.000 nan 4.640 nan 0.000 0.175 80 D C 0.000 176.297 176.300 -0.006 0.000 2.045 80 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 80 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 81 L N 0.680 121.900 121.223 -0.006 0.000 2.305 81 L HA 0.703 5.043 4.340 0.000 0.000 0.281 81 L C 0.709 177.574 176.870 -0.008 0.000 1.085 81 L CA 0.021 54.858 54.840 -0.006 0.000 0.813 81 L CB 1.306 43.362 42.059 -0.005 0.000 1.157 81 L HN 0.641 nan 8.230 nan 0.000 0.436 82 E N 4.694 124.889 120.200 -0.009 0.000 2.200 82 E HA 0.576 4.927 4.350 0.000 0.000 0.283 82 E C -1.160 175.433 176.600 -0.011 0.000 1.015 82 E CA -0.483 55.910 56.400 -0.011 0.000 0.819 82 E CB 1.322 31.015 29.700 -0.012 0.000 1.081 82 E HN 0.552 nan 8.360 nan 0.000 0.397 83 V N 3.889 123.795 119.914 -0.013 0.000 2.525 83 V HA 0.405 4.525 4.120 0.000 0.000 0.299 83 V C -0.334 175.750 176.094 -0.017 0.000 1.034 83 V CA -0.544 61.748 62.300 -0.012 0.000 0.863 83 V CB 1.470 33.287 31.823 -0.009 0.000 0.999 83 V HN 0.823 nan 8.190 nan 0.000 0.423 84 I N 6.077 126.637 120.570 -0.018 0.000 2.325 84 I HA 0.336 4.506 4.170 0.000 0.000 0.291 84 I C 1.034 177.140 176.117 -0.018 0.000 1.019 84 I CA 0.037 61.322 61.300 -0.025 0.000 1.302 84 I CB 1.318 39.303 38.000 -0.026 0.000 1.401 84 I HN 0.770 nan 8.210 nan 0.000 0.485 85 I N 2.513 123.070 120.570 -0.022 0.000 4.139 85 I HA 0.295 4.465 4.170 0.000 0.000 0.320 85 I C 0.658 176.772 176.117 -0.004 0.000 1.290 85 I CA 0.025 61.321 61.300 -0.007 0.000 1.253 85 I CB 0.416 38.416 38.000 0.000 0.000 1.122 85 I HN 0.513 nan 8.210 nan 0.000 0.421 86 S N 0.207 115.882 115.700 -0.042 0.000 2.651 86 S HA 0.565 5.035 4.470 0.000 0.000 0.279 86 S C -0.090 174.413 174.600 -0.160 0.000 1.148 86 S CA -0.807 57.351 58.200 -0.069 0.000 0.837 86 S CB 1.509 64.653 63.200 -0.094 0.000 1.138 86 S HN 0.194 nan 8.310 nan 0.000 0.478 87 L N 1.365 122.468 121.223 -0.199 0.000 2.653 87 L HA 0.349 4.689 4.340 0.000 0.000 0.231 87 L C 1.500 178.106 176.870 -0.439 0.000 1.153 87 L CA -0.155 54.565 54.840 -0.201 0.000 0.933 87 L CB -0.823 41.220 42.059 -0.027 0.000 1.175 87 L HN 0.894 nan 8.230 nan 0.000 0.473 88 G N 0.783 108.994 108.800 -0.982 0.000 2.611 88 G HA2 0.135 4.096 3.960 0.000 0.000 0.273 88 G HA3 0.135 4.096 3.960 0.000 0.000 0.273 88 G C -1.243 173.425 174.900 -0.386 0.000 1.305 88 G CA -0.577 43.888 45.100 -1.059 0.000 1.010 88 G HN 0.014 nan 8.290 nan 0.000 0.509 89 P HA -0.056 nan 4.420 nan 0.000 0.218 89 P C 0.230 177.470 177.300 -0.101 0.000 1.148 89 P CA 1.083 64.121 63.100 -0.103 0.000 0.822 89 P CB 0.302 31.977 31.700 -0.042 0.000 0.784 90 D N -0.001 120.328 120.400 -0.118 0.000 2.427 90 D HA 0.132 4.772 4.640 0.000 0.000 0.226 90 D C -1.608 174.622 176.300 -0.117 0.000 1.076 90 D CA -2.461 51.486 54.000 -0.088 0.000 0.849 90 D CB 1.376 42.145 40.800 -0.052 0.000 1.052 90 D HN 0.005 nan 8.370 nan 0.000 0.515 91 P HA -0.080 nan 4.420 nan 0.000 0.228 91 P C 0.903 178.162 177.300 -0.068 0.000 1.151 91 P CA 0.799 63.839 63.100 -0.099 0.000 0.770 91 P CB -0.018 31.640 31.700 -0.071 0.000 0.786 92 T N -3.867 110.657 114.554 -0.051 0.000 3.163 92 T HA 0.252 4.602 4.350 0.000 0.000 0.252 92 T C 0.656 175.345 174.700 -0.020 0.000 1.056 92 T CA -0.397 61.686 62.100 -0.029 0.000 0.947 92 T CB -0.120 68.736 68.868 -0.020 0.000 1.016 92 T HN 0.016 nan 8.240 nan 0.000 0.554 93 R N 0.643 121.126 120.500 -0.029 0.000 2.533 93 R HA 0.594 4.934 4.340 0.000 0.000 0.288 93 R C -1.845 174.468 176.300 0.021 0.000 1.039 93 R CA -0.706 55.394 56.100 -0.000 0.000 0.909 93 R CB 2.344 32.646 30.300 0.005 0.000 1.195 93 R HN 0.250 nan 8.270 nan 0.000 0.438 94 L N 2.829 124.096 121.223 0.074 0.000 2.372 94 L HA 0.422 4.762 4.340 0.000 0.000 0.273 94 L C -1.445 175.512 176.870 0.145 0.000 0.989 94 L CA -0.657 54.281 54.840 0.163 0.000 0.841 94 L CB 1.645 43.781 42.059 0.128 0.000 1.225 94 L HN 0.553 nan 8.230 nan 0.000 0.414 95 D N 3.520 124.037 120.400 0.195 0.000 2.303 95 D HA 0.418 5.058 4.640 0.000 0.000 0.236 95 D C 0.753 177.065 176.300 0.019 0.000 1.068 95 D CA 0.024 54.080 54.000 0.093 0.000 0.830 95 D CB 2.364 43.221 40.800 0.096 0.000 1.109 95 D HN 0.603 nan 8.370 nan 0.000 0.496 96 A N 5.079 127.898 122.820 -0.001 0.000 1.972 96 A HA -0.177 4.143 4.320 0.000 0.000 0.219 96 A C 1.879 179.413 177.584 -0.083 0.000 1.169 96 A CA 1.370 53.388 52.037 -0.032 0.000 0.635 96 A CB -0.451 18.540 19.000 -0.015 0.000 0.810 96 A HN 0.664 nan 8.150 nan 0.000 0.446 97 K N -0.050 120.305 120.400 -0.075 0.000 2.366 97 K HA 0.079 4.399 4.320 0.000 0.000 0.198 97 K C 1.278 177.789 176.600 -0.148 0.000 1.044 97 K CA 1.067 57.302 56.287 -0.087 0.000 0.973 97 K CB -0.274 32.195 32.500 -0.052 0.000 0.767 97 K HN 0.487 nan 8.250 nan 0.000 0.475 98 L N 0.856 121.941 121.223 -0.230 0.000 2.529 98 L HA 0.024 4.364 4.340 0.000 0.000 0.223 98 L C 2.061 178.438 176.870 -0.822 0.000 1.113 98 L CA -0.307 54.286 54.840 -0.411 0.000 0.861 98 L CB -0.241 41.632 42.059 -0.309 0.000 1.012 98 L HN 0.027 nan 8.230 nan 0.000 0.461 99 L N 0.800 121.634 121.223 -0.648 0.000 2.030 99 L HA -0.328 4.012 4.340 0.000 0.000 0.222 99 L C 1.780 178.430 176.870 -0.367 0.000 1.082 99 L CA 2.067 56.589 54.840 -0.531 0.000 0.785 99 L CB -0.576 41.369 42.059 -0.190 0.000 0.895 99 L HN 0.249 nan 8.230 nan 0.000 0.439 100 D N -1.762 118.495 120.400 -0.237 0.000 2.312 100 D HA -0.073 4.567 4.640 0.000 0.000 0.211 100 D C 2.279 178.516 176.300 -0.104 0.000 0.964 100 D CA 1.064 54.989 54.000 -0.125 0.000 0.877 100 D CB 0.016 40.766 40.800 -0.083 0.000 0.924 100 D HN 0.559 nan 8.370 nan 0.000 0.515 101 S N -1.032 114.564 115.700 -0.172 0.000 2.548 101 S HA -0.019 4.451 4.470 0.000 0.000 0.215 101 S C 1.423 176.066 174.600 0.072 0.000 0.976 101 S CA -0.169 57.994 58.200 -0.063 0.000 0.908 101 S CB -0.107 63.054 63.200 -0.065 0.000 0.781 101 S HN 0.042 nan 8.310 nan 0.000 0.519 102 Y N 3.040 123.340 120.300 -0.000 0.000 2.314 102 Y HA 0.406 4.956 4.550 -0.000 0.000 0.259 102 Y C 2.372 178.272 175.900 -0.000 0.000 1.052 102 Y CA -0.593 57.507 58.100 -0.000 0.000 1.056 102 Y CB -1.419 37.041 38.460 -0.000 0.000 1.023 102 Y HN 0.439 nan 8.280 nan 0.000 0.471 103 S N 0.000 115.826 115.700 0.210 0.000 2.498 103 S HA 0.000 4.470 4.470 0.000 0.000 0.327 103 S CA 0.000 58.264 58.200 0.107 0.000 1.107 103 S CB 0.000 63.243 63.200 0.072 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517