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 1xrx_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTIEVDDELY SYIASHTKHI GESASDILRR XLKF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.014 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 T N 2.434 116.999 114.554 0.017 0.000 2.824 3 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 3 T C -0.172 174.543 174.700 0.026 0.000 0.995 3 T CA -0.646 61.468 62.100 0.023 0.000 1.009 3 T CB 0.489 69.371 68.868 0.022 0.000 0.955 3 T HN 0.501 nan 8.240 nan 0.000 0.452 4 I N -0.246 120.345 120.570 0.035 0.000 2.865 4 I HA 0.705 4.875 4.170 -0.000 0.000 0.302 4 I C -0.822 175.325 176.117 0.050 0.000 1.140 4 I CA -1.003 60.320 61.300 0.037 0.000 1.021 4 I CB 2.479 40.500 38.000 0.035 0.000 1.233 4 I HN 0.410 nan 8.210 nan 0.000 0.427 5 E N 3.830 124.056 120.200 0.044 0.000 2.191 5 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 5 E C -1.082 175.554 176.600 0.060 0.000 0.972 5 E CA -0.870 55.560 56.400 0.050 0.000 0.804 5 E CB 2.686 32.406 29.700 0.032 0.000 1.110 5 E HN 0.592 nan 8.360 nan 0.000 0.394 6 V N -0.650 119.314 119.914 0.084 0.000 2.925 6 V HA 0.384 4.504 4.120 -0.000 0.000 0.311 6 V C -0.713 175.436 176.094 0.091 0.000 1.104 6 V CA -1.399 60.956 62.300 0.093 0.000 0.954 6 V CB 1.796 33.697 31.823 0.129 0.000 1.022 6 V HN 0.713 nan 8.190 nan 0.000 0.427 7 D N 1.179 121.623 120.400 0.072 0.000 2.382 7 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 7 D C 0.575 176.930 176.300 0.091 0.000 1.146 7 D CA -0.045 53.990 54.000 0.059 0.000 0.897 7 D CB 0.564 41.387 40.800 0.040 0.000 1.197 7 D HN 0.542 nan 8.370 nan 0.000 0.432 8 D N 0.457 120.893 120.400 0.061 0.000 2.133 8 D HA -0.247 4.393 4.640 -0.000 0.000 0.192 8 D C 1.531 177.910 176.300 0.131 0.000 1.001 8 D CA 1.447 55.491 54.000 0.073 0.000 0.844 8 D CB -0.215 40.600 40.800 0.025 0.000 0.944 8 D HN 0.797 nan 8.370 nan 0.000 0.447 9 E N -0.119 120.138 120.200 0.095 0.000 2.085 9 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 9 E C 2.110 178.796 176.600 0.142 0.000 0.994 9 E CA 0.568 57.028 56.400 0.100 0.000 0.801 9 E CB -0.102 29.627 29.700 0.049 0.000 0.743 9 E HN 0.117 nan 8.360 nan 0.000 0.453 10 L N 0.376 121.677 121.223 0.130 0.000 2.093 10 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 10 L C 2.179 179.173 176.870 0.208 0.000 1.085 10 L CA 1.703 56.634 54.840 0.151 0.000 0.755 10 L CB -0.856 41.262 42.059 0.099 0.000 0.904 10 L HN 0.247 nan 8.230 nan 0.000 0.435 11 Y N -0.159 120.194 120.300 0.089 0.000 2.145 11 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 11 Y C 2.618 178.571 175.900 0.088 0.000 1.145 11 Y CA 2.042 60.187 58.100 0.074 0.000 1.148 11 Y CB -0.475 38.014 38.460 0.047 0.000 0.981 11 Y HN 0.249 nan 8.280 nan 0.000 0.507 12 S N -0.526 115.370 115.700 0.327 0.000 2.368 12 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 12 S C 1.725 176.418 174.600 0.157 0.000 1.030 12 S CA 1.399 59.737 58.200 0.229 0.000 0.999 12 S CB -0.909 62.414 63.200 0.205 0.000 0.844 12 S HN 0.675 nan 8.310 nan 0.000 0.459 13 Y N 2.154 122.495 120.300 0.070 0.000 2.165 13 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 13 Y C 1.874 177.852 175.900 0.131 0.000 1.155 13 Y CA 1.136 59.293 58.100 0.094 0.000 1.164 13 Y CB -0.459 38.043 38.460 0.070 0.000 0.978 13 Y HN 0.195 nan 8.280 nan 0.000 0.513 14 I N -0.305 120.261 120.570 -0.007 0.000 2.202 14 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 14 I C 2.686 178.717 176.117 -0.144 0.000 1.091 14 I CA 1.126 62.336 61.300 -0.150 0.000 1.368 14 I CB -0.856 37.042 38.000 -0.171 0.000 1.058 14 I HN 0.286 nan 8.210 nan 0.000 0.410 15 A N 1.029 123.727 122.820 -0.202 0.000 1.917 15 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 15 A C 2.439 179.974 177.584 -0.083 0.000 1.182 15 A CA 2.435 54.373 52.037 -0.164 0.000 0.633 15 A CB -1.017 17.902 19.000 -0.134 0.000 0.819 15 A HN 0.551 nan 8.150 nan 0.000 0.448 16 S N -1.167 114.491 115.700 -0.070 0.000 2.500 16 S HA -0.167 4.303 4.470 -0.000 0.000 0.239 16 S C 1.246 175.710 174.600 -0.227 0.000 0.989 16 S CA 1.429 59.556 58.200 -0.121 0.000 0.951 16 S CB -0.707 62.418 63.200 -0.125 0.000 0.759 16 S HN 0.698 nan 8.310 nan 0.000 0.523 17 H N 1.093 120.032 119.070 -0.218 0.000 2.526 17 H HA 0.319 4.875 4.556 0.000 0.000 0.274 17 H C 0.164 175.401 175.328 -0.151 0.000 0.999 17 H CA 0.211 56.135 56.048 -0.207 0.000 1.157 17 H CB -0.105 29.503 29.762 -0.258 0.000 1.407 17 H HN 0.283 nan 8.280 nan 0.000 0.568 18 T N 1.369 115.888 114.554 -0.058 0.000 2.908 18 T HA -0.013 4.337 4.350 -0.000 0.000 0.301 18 T C 1.179 175.818 174.700 -0.102 0.000 1.019 18 T CA 0.218 62.283 62.100 -0.060 0.000 1.152 18 T CB 0.751 69.589 68.868 -0.050 0.000 0.966 18 T HN 0.291 nan 8.240 nan 0.000 0.540 19 K N 1.321 121.637 120.400 -0.140 0.000 2.436 19 K HA 0.090 4.410 4.320 -0.000 0.000 0.198 19 K C 0.098 176.436 176.600 -0.437 0.000 1.174 19 K CA 0.461 56.572 56.287 -0.293 0.000 0.951 19 K CB 0.604 32.884 32.500 -0.366 0.000 1.040 19 K HN 0.589 nan 8.250 nan 0.000 0.536 20 H N 0.885 119.941 119.070 -0.024 0.000 2.762 20 H HA 0.311 4.867 4.556 -0.000 0.000 0.310 20 H C 0.021 175.336 175.328 -0.020 0.000 1.004 20 H CA -0.735 55.301 56.048 -0.020 0.000 1.267 20 H CB 0.884 30.635 29.762 -0.019 0.000 1.437 20 H HN -0.066 nan 8.280 nan 0.000 0.498 21 I N 2.091 122.703 120.570 0.070 0.000 2.906 21 I HA -0.167 4.003 4.170 -0.000 0.000 0.301 21 I C 1.396 177.537 176.117 0.040 0.000 1.221 21 I CA 1.472 62.794 61.300 0.036 0.000 1.435 21 I CB 0.255 38.269 38.000 0.023 0.000 1.345 21 I HN 1.016 nan 8.210 nan 0.000 0.558 22 G N 4.015 112.830 108.800 0.026 0.000 2.176 22 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 22 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 22 G C 0.205 175.117 174.900 0.020 0.000 0.979 22 G CA 0.259 45.371 45.100 0.021 0.000 0.641 22 G HN 0.809 nan 8.290 nan 0.000 0.530 23 E N 0.939 121.158 120.200 0.030 0.000 2.392 23 E HA 0.536 4.886 4.350 -0.000 0.000 0.259 23 E C 0.891 177.493 176.600 0.003 0.000 1.108 23 E CA -0.007 56.408 56.400 0.024 0.000 0.916 23 E CB 0.728 30.463 29.700 0.058 0.000 0.989 23 E HN 0.692 nan 8.360 nan 0.000 0.432 24 S N 0.885 116.580 115.700 -0.008 0.000 2.614 24 S HA 0.333 4.803 4.470 -0.000 0.000 0.265 24 S C 1.098 175.678 174.600 -0.033 0.000 1.303 24 S CA -0.306 57.883 58.200 -0.018 0.000 1.000 24 S CB 1.390 64.577 63.200 -0.022 0.000 0.935 24 S HN 0.743 nan 8.310 nan 0.000 0.551 25 A N 1.536 124.332 122.820 -0.040 0.000 1.972 25 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 25 A C 2.326 179.873 177.584 -0.063 0.000 1.169 25 A CA 1.756 53.755 52.037 -0.063 0.000 0.635 25 A CB -1.487 17.479 19.000 -0.056 0.000 0.810 25 A HN 0.813 nan 8.150 nan 0.000 0.446 26 S N 0.234 115.900 115.700 -0.057 0.000 2.356 26 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 26 S C 1.606 176.154 174.600 -0.087 0.000 1.032 26 S CA 1.501 59.653 58.200 -0.079 0.000 1.005 26 S CB -0.430 62.721 63.200 -0.081 0.000 0.867 26 S HN 0.622 nan 8.310 nan 0.000 0.449 27 D N 1.380 121.743 120.400 -0.062 0.000 2.117 27 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 27 D C 1.802 178.082 176.300 -0.035 0.000 0.987 27 D CA 0.820 54.793 54.000 -0.045 0.000 0.829 27 D CB -0.331 40.461 40.800 -0.014 0.000 0.961 27 D HN 0.372 nan 8.370 nan 0.000 0.460 28 I N 0.145 120.691 120.570 -0.040 0.000 2.163 28 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 28 I C 2.385 178.461 176.117 -0.069 0.000 1.081 28 I CA 0.705 61.977 61.300 -0.046 0.000 1.353 28 I CB -0.278 37.684 38.000 -0.063 0.000 1.054 28 I HN -0.024 nan 8.210 nan 0.000 0.407 29 L N 0.350 121.525 121.223 -0.079 0.000 2.083 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 29 L C 2.780 179.615 176.870 -0.058 0.000 1.083 29 L CA 1.417 56.213 54.840 -0.074 0.000 0.752 29 L CB -0.524 41.498 42.059 -0.061 0.000 0.899 29 L HN 0.179 nan 8.230 nan 0.000 0.433 30 R N -0.722 119.726 120.500 -0.086 0.000 2.152 30 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 30 R C 1.484 177.769 176.300 -0.025 0.000 1.117 30 R CA 0.498 56.536 56.100 -0.103 0.000 0.981 30 R CB -0.134 30.043 30.300 -0.205 0.000 0.870 30 R HN 0.281 nan 8.270 nan 0.000 0.451 34 K N -0.661 119.799 120.400 0.098 0.000 3.576 34 K HA -0.162 4.158 4.320 -0.000 0.000 0.266 34 K C 0.291 176.992 176.600 0.168 0.000 0.969 34 K CA 1.315 57.661 56.287 0.098 0.000 1.137 34 K CB -1.649 30.886 32.500 0.058 0.000 1.294 34 K HN 0.164 nan 8.250 nan 0.000 0.536 35 F N 0.000 119.948 119.950 -0.003 0.000 2.286 35 F HA 0.000 4.527 4.527 0.000 0.000 0.279 35 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 35 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 35 F HN 0.000 nan 8.300 nan 0.000 0.574