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 1b9e_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGEH 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 0.000 175.794 175.800 -0.010 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 2 V N 2.102 122.114 119.914 0.162 0.000 3.074 2 V HA 0.624 4.740 4.120 -0.006 0.000 0.314 2 V C -0.489 175.635 176.094 0.051 0.000 1.117 2 V CA -0.822 61.526 62.300 0.080 0.000 1.014 2 V CB 2.377 34.222 31.823 0.036 0.000 1.057 2 V HN 0.573 nan 8.190 nan 0.000 0.438 3 N N 3.024 121.749 118.700 0.043 0.000 2.454 3 N HA 0.124 4.860 4.740 -0.006 0.000 0.260 3 N C 0.423 175.930 175.510 -0.005 0.000 1.218 3 N CA 0.448 53.528 53.050 0.050 0.000 0.904 3 N CB 0.893 39.435 38.487 0.091 0.000 1.065 3 N HN 0.648 nan 8.380 nan 0.000 0.462 4 Q N 1.746 121.494 119.800 -0.087 0.000 2.282 4 Q HA 0.065 4.402 4.340 -0.006 0.000 0.206 4 Q C -0.344 175.518 176.000 -0.229 0.000 0.878 4 Q CA 0.113 55.818 55.803 -0.164 0.000 0.944 4 Q CB 0.149 28.763 28.738 -0.207 0.000 1.100 4 Q HN 0.655 nan 8.270 nan 0.000 0.509 5 H N 0.685 119.759 119.070 0.007 0.000 2.525 5 H HA 0.248 4.800 4.556 -0.006 0.000 0.339 5 H C -0.438 174.905 175.328 0.025 0.000 1.109 5 H CA -0.476 55.583 56.048 0.018 0.000 1.352 5 H CB 1.387 31.164 29.762 0.025 0.000 1.461 5 H HN -0.058 nan 8.280 nan 0.000 0.533 6 L N 3.353 124.664 121.223 0.145 0.000 2.294 6 L HA 0.231 4.568 4.340 -0.006 0.000 0.283 6 L C -0.437 176.516 176.870 0.138 0.000 1.015 6 L CA -0.335 54.575 54.840 0.116 0.000 0.831 6 L CB 0.315 42.416 42.059 0.070 0.000 1.217 6 L HN 0.648 nan 8.230 nan 0.000 0.420 7 C N 1.433 120.826 119.300 0.155 0.000 2.797 7 C HA 0.856 5.313 4.460 -0.006 0.000 0.306 7 C C 1.118 176.158 174.990 0.083 0.000 1.207 7 C CA -0.233 58.857 59.018 0.120 0.000 1.507 7 C CB 1.088 28.890 27.740 0.103 0.000 2.028 7 C HN 1.073 nan 8.230 nan 0.000 0.475 8 G N 1.595 110.432 108.800 0.062 0.000 2.634 8 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.309 8 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.309 8 G C 1.038 175.883 174.900 -0.091 0.000 1.265 8 G CA 0.913 46.016 45.100 0.005 0.000 0.998 8 G HN 0.830 nan 8.290 nan 0.000 0.551 9 E N -0.263 119.835 120.200 -0.171 0.000 2.171 9 E HA -0.227 4.120 4.350 -0.006 0.000 0.197 9 E C 2.126 178.612 176.600 -0.191 0.000 0.997 9 E CA 1.646 57.909 56.400 -0.228 0.000 0.810 9 E CB -0.214 29.307 29.700 -0.298 0.000 0.738 9 E HN 0.615 nan 8.360 nan 0.000 0.467 10 H N -0.387 118.652 119.070 -0.052 0.000 2.462 10 H HA -0.085 4.467 4.556 -0.007 0.000 0.292 10 H C 2.067 177.359 175.328 -0.061 0.000 1.049 10 H CA 0.586 56.609 56.048 -0.042 0.000 1.334 10 H CB -0.146 29.610 29.762 -0.011 0.000 1.404 10 H HN 0.129 nan 8.280 nan 0.000 0.544 11 L N 0.465 121.709 121.223 0.034 0.000 2.056 11 L HA -0.096 4.240 4.340 -0.006 0.000 0.207 11 L C 2.310 179.092 176.870 -0.146 0.000 1.078 11 L CA 1.012 55.840 54.840 -0.020 0.000 0.749 11 L CB -0.574 41.501 42.059 0.027 0.000 0.901 11 L HN -0.036 nan 8.230 nan 0.000 0.433 12 V N -0.667 119.089 119.914 -0.264 0.000 2.515 12 V HA -0.247 3.870 4.120 -0.006 0.000 0.250 12 V C 2.409 178.416 176.094 -0.144 0.000 1.058 12 V CA 1.732 63.846 62.300 -0.309 0.000 1.064 12 V CB -0.626 30.980 31.823 -0.362 0.000 0.675 12 V HN 0.468 nan 8.190 nan 0.000 0.461 13 E N 0.382 120.544 120.200 -0.063 0.000 2.072 13 E HA -0.108 4.238 4.350 -0.006 0.000 0.190 13 E C 2.362 178.982 176.600 0.033 0.000 0.982 13 E CA 1.190 57.605 56.400 0.025 0.000 0.803 13 E CB -0.364 29.374 29.700 0.063 0.000 0.755 13 E HN 0.585 nan 8.360 nan 0.000 0.453 14 A N 1.067 123.873 122.820 -0.024 0.000 1.883 14 A HA -0.183 4.134 4.320 -0.006 0.000 0.217 14 A C 2.173 179.682 177.584 -0.126 0.000 1.186 14 A CA 1.113 53.121 52.037 -0.049 0.000 0.624 14 A CB -0.684 18.290 19.000 -0.043 0.000 0.822 14 A HN 0.162 nan 8.150 nan 0.000 0.444 15 L N -2.108 118.956 121.223 -0.265 0.000 2.046 15 L HA -0.203 4.133 4.340 -0.006 0.000 0.208 15 L C 2.594 179.152 176.870 -0.521 0.000 1.077 15 L CA 1.855 56.376 54.840 -0.533 0.000 0.747 15 L CB -0.584 40.856 42.059 -1.032 0.000 0.896 15 L HN 0.630 nan 8.230 nan 0.000 0.432 16 Y N 0.547 120.572 120.300 -0.459 0.000 2.097 16 Y HA -0.332 4.215 4.550 -0.005 0.000 0.282 16 Y C 2.360 178.230 175.900 -0.050 0.000 1.152 16 Y CA 1.923 59.964 58.100 -0.099 0.000 1.136 16 Y CB -0.363 38.117 38.460 0.034 0.000 0.975 16 Y HN 0.074 nan 8.280 nan 0.000 0.498 17 L N -0.273 120.917 121.223 -0.055 0.000 1.970 17 L HA -0.160 4.177 4.340 -0.006 0.000 0.212 17 L C 2.329 179.120 176.870 -0.133 0.000 1.071 17 L CA 2.062 56.832 54.840 -0.116 0.000 0.751 17 L CB -1.391 40.659 42.059 -0.014 0.000 0.889 17 L HN 0.172 nan 8.230 nan 0.000 0.432 18 V N -0.848 119.004 119.914 -0.103 0.000 2.343 18 V HA -0.328 3.789 4.120 -0.006 0.000 0.247 18 V C 2.568 178.617 176.094 -0.075 0.000 1.051 18 V CA 1.946 64.197 62.300 -0.083 0.000 1.036 18 V CB -0.434 31.346 31.823 -0.072 0.000 0.654 18 V HN 0.722 nan 8.190 nan 0.000 0.451 19 C N -0.703 118.544 119.300 -0.088 0.000 2.464 19 C HA 0.359 4.816 4.460 -0.006 0.000 0.278 19 C C 2.016 176.998 174.990 -0.014 0.000 1.375 19 C CA 0.042 59.050 59.018 -0.017 0.000 1.761 19 C CB -1.312 26.466 27.740 0.063 0.000 1.944 19 C HN 0.813 nan 8.230 nan 0.000 0.509 20 G N 2.143 110.889 108.800 -0.089 0.000 2.634 20 G HA2 -0.410 3.547 3.960 -0.006 0.000 0.309 20 G HA3 -0.410 3.547 3.960 -0.006 0.000 0.309 20 G C 0.721 175.595 174.900 -0.044 0.000 1.265 20 G CA 1.046 46.076 45.100 -0.117 0.000 0.998 20 G HN 0.644 nan 8.290 nan 0.000 0.551 21 E N 0.649 120.833 120.200 -0.026 0.000 2.409 21 E HA 0.058 4.405 4.350 -0.006 0.000 0.198 21 E C 2.234 178.853 176.600 0.032 0.000 1.024 21 E CA 1.240 57.642 56.400 0.004 0.000 0.861 21 E CB -0.030 29.669 29.700 -0.002 0.000 0.788 21 E HN 0.422 nan 8.360 nan 0.000 0.521 22 R N 0.987 121.515 120.500 0.047 0.000 2.090 22 R HA 0.124 4.461 4.340 -0.006 0.000 0.228 22 R C 1.275 177.640 176.300 0.109 0.000 1.110 22 R CA 1.036 57.178 56.100 0.070 0.000 0.973 22 R CB -1.016 29.328 30.300 0.073 0.000 0.869 22 R HN 0.329 nan 8.270 nan 0.000 0.440 23 G N 0.781 109.680 108.800 0.166 0.000 2.828 23 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.463 23 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.463 23 G C -0.399 174.727 174.900 0.376 0.000 1.394 23 G CA -0.135 45.096 45.100 0.218 0.000 0.862 23 G HN 0.326 nan 8.290 nan 0.000 0.540 24 F N -3.620 116.378 119.950 0.080 0.000 2.817 24 F HA 0.815 5.335 4.527 -0.012 0.000 0.317 24 F C -1.286 174.581 175.800 0.112 0.000 1.168 24 F CA -2.252 55.825 58.000 0.129 0.000 0.911 24 F CB 0.879 39.962 39.000 0.139 0.000 1.337 24 F HN 0.705 nan 8.300 nan 0.000 0.464 25 F N 1.786 121.897 119.950 0.268 0.000 2.458 25 F HA 0.573 5.104 4.527 0.006 0.000 0.336 25 F C -1.361 174.649 175.800 0.350 0.000 1.114 25 F CA -0.966 57.125 58.000 0.153 0.000 0.987 25 F CB 1.588 40.651 39.000 0.106 0.000 1.130 25 F HN 0.544 nan 8.300 nan 0.000 0.458 26 Y N 4.110 124.528 120.300 0.197 0.000 2.447 26 Y HA 0.381 4.930 4.550 -0.003 0.000 0.325 26 Y C -0.505 175.528 175.900 0.221 0.000 0.976 26 Y CA -1.118 57.155 58.100 0.289 0.000 1.280 26 Y CB 1.077 39.727 38.460 0.316 0.000 1.104 26 Y HN 0.564 nan 8.280 nan 0.000 0.486 27 T N 5.641 120.046 114.554 -0.248 0.000 3.053 27 T HA 0.299 4.645 4.350 -0.006 0.000 0.363 27 T C -1.990 172.458 174.700 -0.419 0.000 1.239 27 T CA -1.821 60.154 62.100 -0.209 0.000 1.071 27 T CB 1.190 70.076 68.868 0.031 0.000 1.089 27 T HN 0.504 nan 8.240 nan 0.000 0.527 28 P HA -0.089 nan 4.420 nan 0.000 0.218 28 P C 1.482 178.701 177.300 -0.135 0.000 1.149 28 P CA 0.657 63.532 63.100 -0.376 0.000 0.817 28 P CB 0.338 31.894 31.700 -0.240 0.000 0.785 29 K N 0.228 120.568 120.400 -0.100 0.000 2.057 29 K HA -0.016 4.301 4.320 -0.006 0.000 0.207 29 K C 0.956 177.533 176.600 -0.038 0.000 1.049 29 K CA 0.999 57.257 56.287 -0.047 0.000 0.931 29 K CB -0.950 31.531 32.500 -0.032 0.000 0.714 29 K HN 0.149 nan 8.250 nan 0.000 0.440 30 T N 0.000 114.526 114.554 -0.046 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 30 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 30 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658