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 3ir0_1_U DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH 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 0.000 175.796 175.800 -0.007 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 V N 0.881 120.792 119.914 -0.005 0.000 2.459 2 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 2 V C -0.302 175.789 176.094 -0.005 0.000 1.029 2 V CA -1.257 61.039 62.300 -0.005 0.000 0.874 2 V CB 1.440 33.264 31.823 0.001 0.000 0.985 2 V HN 1.014 nan 8.190 nan 0.000 0.438 3 N N 2.534 121.227 118.700 -0.011 0.000 2.424 3 N HA 0.380 5.120 4.740 -0.000 0.000 0.257 3 N C -0.211 175.291 175.510 -0.013 0.000 1.250 3 N CA -0.117 52.925 53.050 -0.014 0.000 0.946 3 N CB 1.288 39.760 38.487 -0.024 0.000 1.175 3 N HN 0.872 nan 8.380 nan 0.000 0.477 4 Q N -0.066 119.731 119.800 -0.005 0.000 2.252 4 Q HA 0.370 4.709 4.340 -0.000 0.000 0.256 4 Q C -0.537 175.473 176.000 0.017 0.000 1.020 4 Q CA -0.478 55.349 55.803 0.039 0.000 0.913 4 Q CB 0.696 29.462 28.738 0.047 0.000 1.286 4 Q HN 0.505 nan 8.270 nan 0.000 0.480 5 H N 0.684 119.740 119.070 -0.024 0.000 2.803 5 H HA 0.190 4.746 4.556 -0.000 0.000 0.330 5 H C -0.614 174.702 175.328 -0.020 0.000 1.057 5 H CA 0.223 56.263 56.048 -0.015 0.000 1.458 5 H CB 0.378 30.134 29.762 -0.011 0.000 1.470 5 H HN 0.266 nan 8.280 nan 0.000 0.560 6 L N 4.298 125.572 121.223 0.086 0.000 2.316 6 L HA 0.269 4.609 4.340 -0.000 0.000 0.280 6 L C -0.547 176.382 176.870 0.098 0.000 1.006 6 L CA -0.409 54.473 54.840 0.071 0.000 0.836 6 L CB 1.106 43.182 42.059 0.029 0.000 1.221 6 L HN 0.572 nan 8.230 nan 0.000 0.418 7 C N 2.553 121.937 119.300 0.140 0.000 2.456 7 C HA 0.863 5.323 4.460 -0.000 0.000 0.325 7 C C 1.240 176.303 174.990 0.120 0.000 1.217 7 C CA 0.099 59.197 59.018 0.134 0.000 1.687 7 C CB 0.715 28.531 27.740 0.127 0.000 2.270 7 C HN 1.105 nan 8.230 nan 0.000 0.499 8 G N 3.190 112.026 108.800 0.060 0.000 2.596 8 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.304 8 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.304 8 G C 1.255 176.081 174.900 -0.124 0.000 1.189 8 G CA 0.950 46.046 45.100 -0.007 0.000 0.986 8 G HN 1.384 nan 8.290 nan 0.000 0.548 9 S N -0.301 115.282 115.700 -0.195 0.000 2.481 9 S HA -0.043 4.426 4.470 -0.000 0.000 0.231 9 S C 1.730 176.162 174.600 -0.281 0.000 0.996 9 S CA 1.741 59.785 58.200 -0.260 0.000 0.942 9 S CB -0.397 62.640 63.200 -0.272 0.000 0.768 9 S HN 0.704 nan 8.310 nan 0.000 0.520 10 H N 0.903 119.929 119.070 -0.073 0.000 2.423 10 H HA 0.092 4.648 4.556 -0.000 0.000 0.297 10 H C 2.124 177.396 175.328 -0.092 0.000 1.075 10 H CA 1.343 57.352 56.048 -0.064 0.000 1.342 10 H CB -0.407 29.334 29.762 -0.035 0.000 1.395 10 H HN 0.364 nan 8.280 nan 0.000 0.530 11 L N 1.487 122.700 121.223 -0.017 0.000 2.056 11 L HA -0.117 4.222 4.340 -0.000 0.000 0.207 11 L C 2.485 179.218 176.870 -0.228 0.000 1.078 11 L CA 1.263 56.045 54.840 -0.097 0.000 0.749 11 L CB -0.756 41.257 42.059 -0.077 0.000 0.901 11 L HN 0.140 nan 8.230 nan 0.000 0.433 12 V N -3.731 115.994 119.914 -0.316 0.000 2.719 12 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 12 V C 2.267 178.222 176.094 -0.231 0.000 1.065 12 V CA 1.179 63.257 62.300 -0.370 0.000 1.086 12 V CB -0.920 30.716 31.823 -0.312 0.000 0.700 12 V HN 0.422 nan 8.190 nan 0.000 0.467 13 E N 1.575 121.694 120.200 -0.134 0.000 2.085 13 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 13 E C 2.412 179.000 176.600 -0.019 0.000 0.994 13 E CA 1.741 58.117 56.400 -0.040 0.000 0.801 13 E CB -0.377 29.307 29.700 -0.026 0.000 0.743 13 E HN 0.713 nan 8.360 nan 0.000 0.453 14 A N 1.203 123.974 122.820 -0.082 0.000 1.898 14 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 14 A C 2.336 179.807 177.584 -0.188 0.000 1.181 14 A CA 0.994 52.972 52.037 -0.098 0.000 0.620 14 A CB -0.639 18.311 19.000 -0.083 0.000 0.819 14 A HN 0.129 nan 8.150 nan 0.000 0.442 15 L N -1.980 119.029 121.223 -0.357 0.000 2.056 15 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 15 L C 2.564 179.121 176.870 -0.523 0.000 1.078 15 L CA 1.771 56.262 54.840 -0.581 0.000 0.749 15 L CB -0.761 40.631 42.059 -1.111 0.000 0.901 15 L HN 0.620 nan 8.230 nan 0.000 0.433 16 Y N 0.873 120.862 120.300 -0.518 0.000 2.030 16 Y HA -0.367 4.183 4.550 -0.000 0.000 0.274 16 Y C 2.487 178.363 175.900 -0.040 0.000 1.153 16 Y CA 1.919 59.969 58.100 -0.083 0.000 1.115 16 Y CB -0.626 37.874 38.460 0.067 0.000 0.969 16 Y HN -0.003 nan 8.280 nan 0.000 0.488 17 L N -0.136 121.015 121.223 -0.121 0.000 2.054 17 L HA -0.296 4.043 4.340 -0.000 0.000 0.220 17 L C 2.254 179.010 176.870 -0.189 0.000 1.081 17 L CA 2.277 57.015 54.840 -0.170 0.000 0.780 17 L CB -0.792 41.257 42.059 -0.016 0.000 0.893 17 L HN 0.307 nan 8.230 nan 0.000 0.438 18 V N -1.528 118.291 119.914 -0.158 0.000 2.667 18 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 18 V C 2.055 178.083 176.094 -0.111 0.000 1.065 18 V CA 1.548 63.773 62.300 -0.125 0.000 1.083 18 V CB -0.285 31.466 31.823 -0.121 0.000 0.692 18 V HN 0.766 nan 8.190 nan 0.000 0.468 19 C N -1.861 117.368 119.300 -0.118 0.000 2.478 19 C HA 0.635 5.095 4.460 -0.000 0.000 0.397 19 C C 2.130 177.065 174.990 -0.091 0.000 1.360 19 C CA -0.213 58.773 59.018 -0.054 0.000 2.191 19 C CB -0.354 27.414 27.740 0.048 0.000 2.654 19 C HN 0.611 nan 8.230 nan 0.000 0.548 20 G N 2.230 110.906 108.800 -0.207 0.000 2.672 20 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.332 20 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.332 20 G C 0.662 175.516 174.900 -0.076 0.000 1.213 20 G CA 1.315 46.245 45.100 -0.284 0.000 0.980 20 G HN 0.551 nan 8.290 nan 0.000 0.548 21 E N 0.922 121.091 120.200 -0.051 0.000 2.204 21 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 21 E C 2.619 179.228 176.600 0.014 0.000 0.990 21 E CA 1.327 57.725 56.400 -0.003 0.000 0.821 21 E CB -0.121 29.575 29.700 -0.006 0.000 0.750 21 E HN 0.590 nan 8.360 nan 0.000 0.477 22 R N 0.250 120.759 120.500 0.016 0.000 2.096 22 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 22 R C 1.104 177.435 176.300 0.052 0.000 1.134 22 R CA 1.213 57.334 56.100 0.034 0.000 0.917 22 R CB -0.363 29.961 30.300 0.040 0.000 0.832 22 R HN 0.254 nan 8.270 nan 0.000 0.430 23 G N -1.075 107.774 108.800 0.081 0.000 2.334 23 G HA2 0.213 4.172 3.960 -0.000 0.000 0.315 23 G HA3 0.213 4.172 3.960 -0.000 0.000 0.315 23 G C -1.351 173.670 174.900 0.201 0.000 1.284 23 G CA -0.492 44.658 45.100 0.083 0.000 0.985 23 G HN 0.364 nan 8.290 nan 0.000 0.504 24 F N -1.898 118.102 119.950 0.083 0.000 2.807 24 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 24 F C -1.414 174.485 175.800 0.165 0.000 1.162 24 F CA -2.091 55.938 58.000 0.047 0.000 0.910 24 F CB 0.770 39.738 39.000 -0.053 0.000 1.314 24 F HN 1.181 nan 8.300 nan 0.000 0.454 25 F N 1.065 121.229 119.950 0.356 0.000 2.520 25 F HA 0.749 5.276 4.527 -0.000 0.000 0.322 25 F C -1.797 174.313 175.800 0.516 0.000 1.103 25 F CA -1.704 56.454 58.000 0.264 0.000 0.926 25 F CB 1.342 40.418 39.000 0.127 0.000 1.154 25 F HN 0.688 nan 8.300 nan 0.000 0.453 26 Y N 2.780 123.324 120.300 0.407 0.000 2.326 26 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 26 Y C -0.595 175.450 175.900 0.241 0.000 0.962 26 Y CA -1.208 57.076 58.100 0.307 0.000 1.167 26 Y CB 1.661 40.324 38.460 0.339 0.000 1.148 26 Y HN 0.890 nan 8.280 nan 0.000 0.463 27 T N 6.066 120.481 114.554 -0.231 0.000 2.991 27 T HA 0.331 4.681 4.350 -0.000 0.000 0.347 27 T C -2.091 172.354 174.700 -0.426 0.000 1.122 27 T CA -1.980 59.948 62.100 -0.287 0.000 1.062 27 T CB 1.326 70.182 68.868 -0.020 0.000 1.043 27 T HN 0.484 nan 8.240 nan 0.000 0.491 28 P HA -0.194 nan 4.420 nan 0.000 0.218 28 P C 1.261 178.488 177.300 -0.121 0.000 1.146 28 P CA 1.231 64.151 63.100 -0.299 0.000 0.820 28 P CB 0.200 31.788 31.700 -0.186 0.000 0.778 29 K N -1.313 119.028 120.400 -0.099 0.000 2.243 29 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 29 K C 0.886 177.469 176.600 -0.028 0.000 1.051 29 K CA 0.563 56.823 56.287 -0.046 0.000 0.970 29 K CB -1.077 31.402 32.500 -0.036 0.000 0.755 29 K HN -0.015 nan 8.250 nan 0.000 0.465 30 T N 0.000 114.537 114.554 -0.028 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 30 T CB 0.000 68.882 68.868 0.024 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658