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 1rfo_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYIPEAPRDG QAYVRKDGEW VLLSTFL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.020 3.960 0.100 0.000 0.244 1 G C 0.000 175.096 174.900 0.326 0.000 0.946 1 G CA 0.000 45.212 45.100 0.186 0.000 0.502 2 Y N -0.522 119.777 120.300 -0.001 0.000 2.477 2 Y HA 0.405 4.963 4.550 0.014 0.000 0.347 2 Y C -0.090 175.815 175.900 0.009 0.000 0.981 2 Y CA -0.930 57.177 58.100 0.011 0.000 1.033 2 Y CB 2.078 40.550 38.460 0.021 0.000 1.245 2 Y HN -0.062 8.380 8.280 0.270 0.000 0.455 3 I N 1.587 122.207 120.570 0.083 0.000 2.713 3 I HA 0.457 4.636 4.170 0.014 0.000 0.300 3 I C -1.808 174.402 176.117 0.156 0.000 1.009 3 I CA -2.489 58.845 61.300 0.057 0.000 1.305 3 I CB -0.020 37.965 38.000 -0.025 0.000 1.430 3 I HN -0.012 8.194 8.210 -0.007 0.000 0.546 4 P HA 0.188 4.711 4.420 0.171 0.000 0.284 4 P C -0.974 176.556 177.300 0.383 0.000 1.258 4 P CA -0.600 62.620 63.100 0.201 0.000 0.824 4 P CB 0.934 32.711 31.700 0.127 0.000 1.038 5 E N 1.917 122.261 120.200 0.239 0.000 2.437 5 E HA -0.258 4.164 4.350 0.120 0.000 0.263 5 E C -0.981 175.652 176.600 0.056 0.000 1.030 5 E CA 0.546 57.024 56.400 0.130 0.000 0.934 5 E CB 0.407 30.123 29.700 0.028 0.000 0.943 5 E HN 0.176 8.633 8.360 0.162 0.000 0.444 6 A N 4.739 127.273 122.820 -0.478 0.000 2.293 6 A HA 0.255 4.278 4.320 -0.496 0.000 0.302 6 A C -2.124 175.256 177.584 -0.340 0.000 1.119 6 A CA -1.798 49.735 52.037 -0.840 0.000 0.823 6 A CB -0.167 17.743 19.000 -1.817 0.000 1.097 6 A HN 0.300 8.117 8.150 -0.555 0.000 0.491 7 P HA -0.131 4.271 4.420 -0.031 0.000 0.267 7 P C -1.032 176.283 177.300 0.025 0.000 1.195 7 P CA -0.017 63.057 63.100 -0.042 0.000 0.773 7 P CB 0.683 32.405 31.700 0.037 0.000 0.837 8 R N 2.212 122.726 120.500 0.023 0.000 3.301 8 R HA 0.175 4.521 4.340 0.010 0.000 0.286 8 R C -0.603 175.716 176.300 0.030 0.000 1.386 8 R CA -0.244 55.866 56.100 0.016 0.000 1.607 8 R CB -0.767 29.530 30.300 -0.005 0.000 1.305 8 R HN 0.371 8.652 8.270 0.018 0.000 0.637 9 D N 0.531 120.964 120.400 0.056 0.000 2.440 9 D HA 0.019 4.676 4.640 0.028 0.000 0.216 9 D C 0.772 177.077 176.300 0.009 0.000 1.150 9 D CA -0.250 53.773 54.000 0.040 0.000 0.832 9 D CB -0.293 40.547 40.800 0.067 0.000 0.992 9 D HN -0.071 8.355 8.370 0.095 0.000 0.502 10 G N -0.672 108.125 108.800 -0.005 0.000 2.162 10 G HA2 -0.429 3.513 3.960 -0.029 0.000 0.260 10 G HA3 -0.429 3.517 3.960 -0.024 0.000 0.260 10 G C -0.460 174.404 174.900 -0.061 0.000 0.976 10 G CA 0.092 45.175 45.100 -0.028 0.000 0.655 10 G HN 0.309 8.535 8.290 0.005 0.067 0.533 11 Q N 0.373 120.117 119.800 -0.092 0.000 2.226 11 Q HA 0.169 4.413 4.340 -0.161 0.000 0.256 11 Q C -1.247 174.564 176.000 -0.315 0.000 0.962 11 Q CA -1.251 54.425 55.803 -0.211 0.000 0.887 11 Q CB 2.262 30.823 28.738 -0.294 0.000 1.282 11 Q HN -0.611 7.763 8.270 -0.047 -0.132 0.449 12 A N 2.458 125.087 122.820 -0.318 0.000 2.301 12 A HA 0.184 4.398 4.320 -0.177 0.000 0.298 12 A C -1.496 175.864 177.584 -0.373 0.000 1.185 12 A CA -0.549 51.339 52.037 -0.247 0.000 0.830 12 A CB 1.272 20.206 19.000 -0.110 0.000 1.112 12 A HN 0.156 8.149 8.150 -0.261 0.000 0.508 13 Y N 1.176 121.489 120.300 0.022 0.000 2.509 13 Y HA 0.687 5.477 4.550 0.210 -0.114 0.341 13 Y C -0.185 175.869 175.900 0.258 0.000 1.038 13 Y CA -1.163 57.037 58.100 0.166 0.000 1.089 13 Y CB 3.557 42.130 38.460 0.188 0.000 1.241 13 Y HN 0.209 8.492 8.280 0.005 0.000 0.468 14 V N 1.211 121.453 119.914 0.547 0.000 2.881 14 V HA 0.437 4.763 4.120 0.345 0.000 0.316 14 V C -1.744 174.586 176.094 0.393 0.000 1.070 14 V CA -3.125 59.387 62.300 0.355 0.000 0.976 14 V CB 3.291 35.119 31.823 0.007 0.000 1.038 14 V HN 1.057 9.552 8.190 0.623 0.068 0.446 15 R N 4.471 125.054 120.500 0.139 0.000 2.215 15 R HA 0.645 4.808 4.340 -0.571 -0.165 0.337 15 R C -0.657 175.526 176.300 -0.195 0.000 1.010 15 R CA -1.652 54.294 56.100 -0.256 0.000 0.871 15 R CB -0.902 29.206 30.300 -0.321 0.000 1.134 15 R HN 0.266 8.612 8.270 0.128 0.000 0.477 16 K N 5.311 125.600 120.400 -0.184 0.000 2.482 16 K HA 0.249 4.509 4.320 -0.099 0.000 0.251 16 K C -1.199 175.333 176.600 -0.115 0.000 0.936 16 K CA -0.423 55.808 56.287 -0.093 0.000 0.791 16 K CB 2.858 35.385 32.500 0.044 0.000 1.213 16 K HN 0.441 8.544 8.250 -0.245 0.000 0.428 17 D N 5.052 125.394 120.400 -0.096 0.000 2.686 17 D HA -0.311 4.283 4.640 -0.077 0.000 0.235 17 D C -0.197 176.022 176.300 -0.135 0.000 1.160 17 D CA 0.310 54.258 54.000 -0.087 0.000 0.645 17 D CB -1.893 38.881 40.800 -0.043 0.000 1.039 17 D HN 0.637 8.959 8.370 -0.081 0.000 0.423 18 G N -5.082 103.598 108.800 -0.200 0.000 2.187 18 G HA2 -0.448 3.337 3.960 -0.291 0.000 0.261 18 G HA3 -0.448 3.408 3.960 -0.175 0.000 0.261 18 G C -1.124 173.569 174.900 -0.346 0.000 1.000 18 G CA 0.234 45.183 45.100 -0.251 0.000 0.718 18 G HN 0.150 8.316 8.290 -0.202 0.003 0.519 19 E N -1.441 118.526 120.200 -0.388 0.000 2.392 19 E HA 0.282 4.362 4.350 -0.450 0.000 0.269 19 E C -1.599 174.701 176.600 -0.499 0.000 0.924 19 E CA -1.959 54.205 56.400 -0.394 0.000 0.784 19 E CB 3.868 33.476 29.700 -0.152 0.000 1.292 19 E HN -0.095 7.893 8.360 -0.326 0.177 0.447 20 W N -0.059 121.175 121.300 -0.109 0.000 2.332 20 W HA 0.575 5.458 4.660 0.009 -0.218 0.306 20 W C 0.413 176.985 176.519 0.088 0.000 1.149 20 W CA -1.110 56.148 57.345 -0.144 0.000 1.271 20 W CB 0.804 29.888 29.460 -0.627 0.000 1.243 20 W HN 0.236 8.305 8.180 -0.185 0.000 0.459 21 V N 3.280 123.568 119.914 0.623 0.000 2.513 21 V HA 0.285 4.732 4.120 0.545 0.000 0.299 21 V C -0.594 175.882 176.094 0.637 0.000 1.035 21 V CA -1.877 60.782 62.300 0.600 0.000 0.889 21 V CB 3.374 35.485 31.823 0.481 0.000 0.988 21 V HN 0.834 9.381 8.190 0.596 0.000 0.440 22 L N 5.890 127.339 121.223 0.376 0.000 2.601 22 L HA -0.102 4.292 4.340 -0.328 -0.251 0.277 22 L C 1.988 178.966 176.870 0.181 0.000 1.219 22 L CA 0.848 55.703 54.840 0.025 0.000 0.915 22 L CB 0.143 42.176 42.059 -0.044 0.000 1.160 22 L HN 0.515 8.977 8.230 0.387 0.000 0.494 23 L N 7.558 128.848 121.223 0.112 0.000 2.079 23 L HA -0.233 4.316 4.340 0.349 0.000 0.210 23 L C 1.082 178.065 176.870 0.187 0.000 1.081 23 L CA 2.761 57.721 54.840 0.200 0.000 0.752 23 L CB -0.298 41.803 42.059 0.070 0.000 0.896 23 L HN 1.123 9.195 8.230 -0.045 0.131 0.433 24 S N -2.338 113.400 115.700 0.063 0.000 2.469 24 S HA -0.248 4.245 4.470 0.039 0.000 0.238 24 S C 2.185 176.790 174.600 0.008 0.000 0.998 24 S CA 3.259 61.476 58.200 0.028 0.000 0.957 24 S CB -0.785 62.405 63.200 -0.017 0.000 0.764 24 S HN 0.317 8.615 8.310 0.005 0.014 0.514 25 T N 4.735 119.284 114.554 -0.009 0.000 2.995 25 T HA -0.235 4.027 4.350 -0.148 0.000 0.269 25 T C 0.361 174.835 174.700 -0.377 0.000 1.091 25 T CA 3.780 65.765 62.100 -0.193 0.000 1.128 25 T CB 0.155 68.865 68.868 -0.264 0.000 0.891 25 T HN 0.052 8.135 8.240 0.064 0.195 0.492 26 F N -1.144 118.815 119.950 0.015 0.000 2.639 26 F HA 0.055 4.591 4.527 0.015 0.000 0.300 26 F C -0.754 175.050 175.800 0.007 0.000 1.109 26 F CA -0.213 57.795 58.000 0.015 0.000 1.335 26 F CB 0.288 39.301 39.000 0.022 0.000 1.014 26 F HN -0.173 8.083 8.300 0.228 0.181 0.537 27 L N 0.000 121.272 121.223 0.081 0.000 2.949 27 L HA 0.000 4.381 4.340 0.068 0.000 0.249 27 L CA 0.000 54.872 54.840 0.054 0.000 0.813 27 L CB 0.000 42.089 42.059 0.050 0.000 0.961 27 L HN 0.000 8.025 8.230 0.027 0.221 0.502