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 1qiy_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.015 58.000 0.024 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 V N 1.862 121.181 119.914 -0.992 0.000 3.189 2 V HA 0.156 4.269 4.120 -0.011 0.000 0.366 2 V C 1.212 177.012 176.094 -0.491 0.000 1.313 2 V CA 0.718 62.676 62.300 -0.570 0.000 1.302 2 V CB -1.340 30.227 31.823 -0.427 0.000 1.260 2 V HN 0.815 nan 8.190 nan 0.000 0.484 3 N N 0.865 119.311 118.700 -0.423 0.000 2.069 3 N HA -0.350 4.383 4.740 -0.011 0.000 0.196 3 N C 1.747 177.300 175.510 0.072 0.000 1.024 3 N CA 2.167 55.252 53.050 0.059 0.000 0.869 3 N CB -0.461 38.250 38.487 0.373 0.000 1.035 3 N HN 0.593 nan 8.380 nan 0.000 0.434 4 Q N -1.323 118.521 119.800 0.073 0.000 2.123 4 Q HA -0.122 4.211 4.340 -0.011 0.000 0.199 4 Q C 1.693 177.755 176.000 0.104 0.000 0.966 4 Q CA 1.041 56.899 55.803 0.092 0.000 0.845 4 Q CB -0.155 28.640 28.738 0.094 0.000 0.907 4 Q HN 0.547 nan 8.270 nan 0.000 0.439 5 Y N 0.444 120.729 120.300 -0.024 0.000 2.200 5 Y HA -0.184 4.357 4.550 -0.014 0.000 0.290 5 Y C 1.561 177.445 175.900 -0.026 0.000 1.137 5 Y CA 1.399 59.483 58.100 -0.026 0.000 1.163 5 Y CB -0.012 38.404 38.460 -0.073 0.000 0.988 5 Y HN 0.056 nan 8.280 nan 0.000 0.518 6 L N -1.359 119.851 121.223 -0.022 0.000 2.093 6 L HA -0.226 4.108 4.340 -0.011 0.000 0.208 6 L C 2.802 179.713 176.870 0.068 0.000 1.085 6 L CA 1.191 56.021 54.840 -0.016 0.000 0.755 6 L CB -0.982 41.124 42.059 0.079 0.000 0.904 6 L HN 0.408 nan 8.230 nan 0.000 0.435 7 C N 0.698 120.042 119.300 0.073 0.000 2.429 7 C HA -0.099 4.355 4.460 -0.011 0.000 0.277 7 C C 2.919 177.936 174.990 0.044 0.000 1.262 7 C CA 0.971 60.044 59.018 0.092 0.000 1.733 7 C CB -1.216 26.565 27.740 0.069 0.000 2.010 7 C HN 0.640 nan 8.230 nan 0.000 0.483 8 G N 0.321 109.103 108.800 -0.030 0.000 2.440 8 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.218 8 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.218 8 G C 1.881 176.610 174.900 -0.285 0.000 1.154 8 G CA 1.572 46.616 45.100 -0.093 0.000 0.767 8 G HN 0.760 nan 8.290 nan 0.000 0.552 9 S N -0.454 115.037 115.700 -0.348 0.000 2.423 9 S HA -0.070 4.394 4.470 -0.011 0.000 0.231 9 S C 1.971 176.367 174.600 -0.340 0.000 1.014 9 S CA 1.133 59.099 58.200 -0.390 0.000 0.965 9 S CB -0.568 62.379 63.200 -0.421 0.000 0.785 9 S HN 0.540 nan 8.310 nan 0.000 0.495 10 H N 1.354 120.328 119.070 -0.161 0.000 2.395 10 H HA 0.193 4.745 4.556 -0.007 0.000 0.299 10 H C 2.121 177.374 175.328 -0.126 0.000 1.070 10 H CA 1.346 57.325 56.048 -0.115 0.000 1.356 10 H CB -0.240 29.478 29.762 -0.073 0.000 1.401 10 H HN 0.366 nan 8.280 nan 0.000 0.524 11 L N 0.041 121.251 121.223 -0.023 0.000 2.042 11 L HA -0.154 4.180 4.340 -0.011 0.000 0.210 11 L C 2.675 179.432 176.870 -0.188 0.000 1.076 11 L CA 0.630 55.428 54.840 -0.069 0.000 0.749 11 L CB -0.332 41.729 42.059 0.003 0.000 0.893 11 L HN 0.044 nan 8.230 nan 0.000 0.432 12 V N 0.151 119.904 119.914 -0.268 0.000 2.427 12 V HA -0.250 3.864 4.120 -0.011 0.000 0.248 12 V C 2.340 178.289 176.094 -0.243 0.000 1.051 12 V CA 1.930 64.036 62.300 -0.324 0.000 1.048 12 V CB -0.376 31.239 31.823 -0.348 0.000 0.666 12 V HN 0.557 nan 8.190 nan 0.000 0.456 13 E N 0.520 120.619 120.200 -0.169 0.000 2.107 13 E HA -0.088 4.256 4.350 -0.011 0.000 0.191 13 E C 2.269 178.836 176.600 -0.054 0.000 0.982 13 E CA 1.120 57.465 56.400 -0.092 0.000 0.809 13 E CB -0.357 29.300 29.700 -0.072 0.000 0.756 13 E HN 0.576 nan 8.360 nan 0.000 0.459 14 A N 1.938 124.705 122.820 -0.089 0.000 1.902 14 A HA -0.119 4.195 4.320 -0.011 0.000 0.217 14 A C 2.275 179.766 177.584 -0.155 0.000 1.181 14 A CA 0.981 52.969 52.037 -0.082 0.000 0.623 14 A CB -0.671 18.288 19.000 -0.068 0.000 0.818 14 A HN 0.135 nan 8.150 nan 0.000 0.443 15 L N -2.147 118.884 121.223 -0.320 0.000 2.083 15 L HA -0.192 4.141 4.340 -0.011 0.000 0.209 15 L C 2.569 179.172 176.870 -0.445 0.000 1.083 15 L CA 1.692 56.219 54.840 -0.522 0.000 0.752 15 L CB -0.625 40.800 42.059 -1.057 0.000 0.899 15 L HN 0.607 nan 8.230 nan 0.000 0.433 16 Y N 0.211 120.241 120.300 -0.451 0.000 2.165 16 Y HA -0.289 4.260 4.550 -0.002 0.000 0.286 16 Y C 2.305 178.192 175.900 -0.021 0.000 1.155 16 Y CA 1.454 59.522 58.100 -0.053 0.000 1.164 16 Y CB 0.071 38.558 38.460 0.045 0.000 0.978 16 Y HN -0.020 nan 8.280 nan 0.000 0.513 17 L N -0.896 120.334 121.223 0.012 0.000 2.005 17 L HA -0.161 4.173 4.340 -0.011 0.000 0.207 17 L C 2.553 179.368 176.870 -0.091 0.000 1.072 17 L CA 1.301 56.120 54.840 -0.035 0.000 0.744 17 L CB -1.549 40.522 42.059 0.019 0.000 0.895 17 L HN 0.169 nan 8.230 nan 0.000 0.433 18 V N -1.078 118.784 119.914 -0.087 0.000 2.261 18 V HA -0.329 3.784 4.120 -0.011 0.000 0.246 18 V C 2.586 178.637 176.094 -0.071 0.000 1.047 18 V CA 1.877 64.132 62.300 -0.075 0.000 1.015 18 V CB -0.567 31.207 31.823 -0.082 0.000 0.642 18 V HN 0.510 nan 8.190 nan 0.000 0.446 19 C N -0.550 118.706 119.300 -0.074 0.000 2.464 19 C HA 0.362 4.816 4.460 -0.011 0.000 0.278 19 C C 2.052 177.015 174.990 -0.045 0.000 1.375 19 C CA 0.055 59.061 59.018 -0.020 0.000 1.761 19 C CB -1.340 26.445 27.740 0.077 0.000 1.944 19 C HN 0.851 nan 8.230 nan 0.000 0.509 20 G N 1.118 109.837 108.800 -0.135 0.000 2.634 20 G HA2 -0.372 3.581 3.960 -0.011 0.000 0.309 20 G HA3 -0.372 3.581 3.960 -0.011 0.000 0.309 20 G C 0.749 175.580 174.900 -0.116 0.000 1.265 20 G CA 0.862 45.859 45.100 -0.172 0.000 0.998 20 G HN 0.468 nan 8.290 nan 0.000 0.551 21 E N 0.487 120.646 120.200 -0.068 0.000 2.097 21 E HA -0.197 4.147 4.350 -0.011 0.000 0.196 21 E C 2.761 179.356 176.600 -0.008 0.000 1.000 21 E CA 1.571 57.951 56.400 -0.033 0.000 0.804 21 E CB -0.136 29.552 29.700 -0.020 0.000 0.740 21 E HN 0.490 nan 8.360 nan 0.000 0.454 22 R N 0.058 120.562 120.500 0.007 0.000 2.127 22 R HA -0.021 4.313 4.340 -0.011 0.000 0.238 22 R C 1.131 177.463 176.300 0.052 0.000 1.134 22 R CA 0.772 56.892 56.100 0.033 0.000 0.975 22 R CB -0.467 29.864 30.300 0.053 0.000 0.865 22 R HN 0.245 nan 8.270 nan 0.000 0.447 23 G N -0.460 108.381 108.800 0.069 0.000 2.795 23 G HA2 -0.136 3.817 3.960 -0.011 0.000 0.664 23 G HA3 -0.136 3.817 3.960 -0.011 0.000 0.664 23 G C -0.380 174.639 174.900 0.198 0.000 1.381 23 G CA -0.275 44.866 45.100 0.067 0.000 0.853 23 G HN 0.313 nan 8.290 nan 0.000 0.545 24 F N -2.240 117.756 119.950 0.076 0.000 2.754 24 F HA 0.884 5.402 4.527 -0.014 0.000 0.320 24 F C -0.530 175.362 175.800 0.153 0.000 1.156 24 F CA -2.056 55.975 58.000 0.053 0.000 0.950 24 F CB 0.998 39.962 39.000 -0.061 0.000 1.388 24 F HN 1.062 nan 8.300 nan 0.000 0.485 25 F N 0.385 120.496 119.950 0.269 0.000 2.520 25 F HA 0.732 5.253 4.527 -0.011 0.000 0.322 25 F C -1.800 174.204 175.800 0.341 0.000 1.103 25 F CA -1.840 56.258 58.000 0.163 0.000 0.926 25 F CB 1.315 40.364 39.000 0.081 0.000 1.154 25 F HN 0.675 nan 8.300 nan 0.000 0.453 26 Y N 1.534 121.981 120.300 0.244 0.000 2.338 26 Y HA 0.655 5.201 4.550 -0.007 0.000 0.333 26 Y C -1.215 174.792 175.900 0.178 0.000 0.968 26 Y CA -0.590 57.616 58.100 0.176 0.000 1.123 26 Y CB 2.058 40.642 38.460 0.207 0.000 1.165 26 Y HN 0.825 nan 8.280 nan 0.000 0.452 27 T N 8.492 122.861 114.554 -0.308 0.000 2.985 27 T HA 0.235 4.578 4.350 -0.011 0.000 0.315 27 T C -2.014 172.458 174.700 -0.380 0.000 1.001 27 T CA -0.935 61.057 62.100 -0.180 0.000 1.016 27 T CB 1.216 70.098 68.868 0.025 0.000 0.993 27 T HN 0.546 nan 8.240 nan 0.000 0.454 28 P HA 0.129 nan 4.420 nan 0.000 0.245 28 P C 0.197 177.454 177.300 -0.072 0.000 1.212 28 P CA -0.161 62.814 63.100 -0.208 0.000 0.774 28 P CB 0.327 32.026 31.700 -0.002 0.000 0.999 29 K N 1.311 121.685 120.400 -0.044 0.000 2.518 29 K HA 0.106 4.419 4.320 -0.011 0.000 0.276 29 K C 0.487 177.084 176.600 -0.006 0.000 0.974 29 K CA 0.805 57.087 56.287 -0.010 0.000 0.986 29 K CB -0.254 32.243 32.500 -0.005 0.000 0.901 29 K HN 0.174 nan 8.250 nan 0.000 0.497 30 T N 0.000 114.558 114.554 0.006 0.000 3.816 30 T HA 0.000 4.344 4.350 -0.011 0.000 0.228 30 T CA 0.000 62.105 62.100 0.008 0.000 1.349 30 T CB 0.000 68.871 68.868 0.005 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658