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 2om0_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 2.379 121.933 119.914 -0.600 0.000 3.099 2 V HA 0.162 4.282 4.120 -0.000 0.000 0.387 2 V C 1.035 176.896 176.094 -0.389 0.000 1.358 2 V CA 0.649 62.717 62.300 -0.386 0.000 1.528 2 V CB -1.321 30.334 31.823 -0.280 0.000 1.342 2 V HN 0.768 nan 8.190 nan 0.000 0.513 3 N N 0.831 119.347 118.700 -0.307 0.000 2.120 3 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 3 N C 1.672 177.168 175.510 -0.023 0.000 1.024 3 N CA 1.603 54.578 53.050 -0.126 0.000 0.852 3 N CB -0.421 38.123 38.487 0.094 0.000 1.003 3 N HN 0.613 nan 8.380 nan 0.000 0.424 4 Q N -0.662 119.147 119.800 0.015 0.000 2.079 4 Q HA -0.208 4.131 4.340 -0.000 0.000 0.200 4 Q C 1.839 177.887 176.000 0.080 0.000 0.974 4 Q CA 1.543 57.379 55.803 0.055 0.000 0.840 4 Q CB -0.278 28.500 28.738 0.066 0.000 0.898 4 Q HN 0.581 nan 8.270 nan 0.000 0.430 5 H N 0.912 119.966 119.070 -0.027 0.000 2.319 5 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 5 H C 1.813 177.130 175.328 -0.018 0.000 1.092 5 H CA 1.708 57.743 56.048 -0.022 0.000 1.302 5 H CB -0.167 29.561 29.762 -0.057 0.000 1.373 5 H HN 0.110 nan 8.280 nan 0.000 0.497 6 L N -1.136 120.027 121.223 -0.100 0.000 2.056 6 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 6 L C 2.998 179.897 176.870 0.048 0.000 1.078 6 L CA 1.106 55.901 54.840 -0.075 0.000 0.749 6 L CB -0.838 41.210 42.059 -0.018 0.000 0.901 6 L HN 0.457 nan 8.230 nan 0.000 0.433 7 C N 0.848 120.172 119.300 0.039 0.000 2.398 7 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 7 C C 2.931 177.957 174.990 0.059 0.000 1.222 7 C CA 1.218 60.274 59.018 0.065 0.000 1.746 7 C CB -1.269 26.499 27.740 0.047 0.000 2.039 7 C HN 0.665 nan 8.230 nan 0.000 0.470 8 G N -0.929 107.883 108.800 0.021 0.000 2.422 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 8 G C 1.911 176.705 174.900 -0.176 0.000 1.146 8 G CA 1.238 46.336 45.100 -0.002 0.000 0.769 8 G HN 0.615 nan 8.290 nan 0.000 0.547 9 S N -0.256 115.313 115.700 -0.219 0.000 2.370 9 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 9 S C 2.138 176.572 174.600 -0.277 0.000 1.033 9 S CA 1.516 59.540 58.200 -0.293 0.000 1.011 9 S CB -0.457 62.534 63.200 -0.349 0.000 0.852 9 S HN 0.617 nan 8.310 nan 0.000 0.457 10 H N 0.328 119.324 119.070 -0.124 0.000 2.436 10 H HA 0.114 4.670 4.556 -0.000 0.000 0.294 10 H C 2.204 177.480 175.328 -0.088 0.000 1.048 10 H CA 1.191 57.188 56.048 -0.085 0.000 1.353 10 H CB -0.216 29.514 29.762 -0.054 0.000 1.414 10 H HN 0.360 nan 8.280 nan 0.000 0.536 11 L N 0.920 122.155 121.223 0.020 0.000 2.042 11 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 11 L C 2.822 179.612 176.870 -0.133 0.000 1.076 11 L CA 1.268 56.091 54.840 -0.029 0.000 0.749 11 L CB -0.332 41.745 42.059 0.031 0.000 0.893 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 V N -3.173 116.611 119.914 -0.217 0.000 2.548 12 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 12 V C 2.312 178.330 176.094 -0.126 0.000 1.055 12 V CA 1.659 63.824 62.300 -0.224 0.000 1.065 12 V CB -0.486 31.204 31.823 -0.222 0.000 0.681 12 V HN 0.360 nan 8.190 nan 0.000 0.462 13 E N 1.815 121.954 120.200 -0.102 0.000 2.051 13 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 13 E C 2.155 178.761 176.600 0.009 0.000 0.991 13 E CA 2.080 58.464 56.400 -0.028 0.000 0.799 13 E CB -0.786 28.874 29.700 -0.067 0.000 0.748 13 E HN 0.675 nan 8.360 nan 0.000 0.449 14 A N 0.523 123.317 122.820 -0.043 0.000 1.883 14 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 14 A C 2.373 179.874 177.584 -0.139 0.000 1.186 14 A CA 1.605 53.609 52.037 -0.056 0.000 0.624 14 A CB -0.836 18.140 19.000 -0.041 0.000 0.822 14 A HN 0.349 nan 8.150 nan 0.000 0.444 15 L N -2.168 118.878 121.223 -0.295 0.000 2.046 15 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 15 L C 2.600 179.150 176.870 -0.533 0.000 1.077 15 L CA 1.819 56.307 54.840 -0.586 0.000 0.747 15 L CB -0.695 40.644 42.059 -1.199 0.000 0.896 15 L HN 0.604 nan 8.230 nan 0.000 0.432 16 Y N 0.874 120.918 120.300 -0.427 0.000 2.128 16 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 16 Y C 2.316 178.212 175.900 -0.006 0.000 1.154 16 Y CA 1.699 59.807 58.100 0.014 0.000 1.149 16 Y CB -0.303 38.219 38.460 0.103 0.000 0.976 16 Y HN -0.005 nan 8.280 nan 0.000 0.505 17 L N -1.368 119.795 121.223 -0.100 0.000 2.056 17 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 17 L C 2.359 179.135 176.870 -0.157 0.000 1.078 17 L CA 0.984 55.725 54.840 -0.165 0.000 0.749 17 L CB -0.660 41.381 42.059 -0.031 0.000 0.901 17 L HN 0.109 nan 8.230 nan 0.000 0.433 18 V N -1.158 118.681 119.914 -0.126 0.000 2.379 18 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 18 V C 2.349 178.393 176.094 -0.083 0.000 1.044 18 V CA 1.659 63.902 62.300 -0.094 0.000 1.036 18 V CB -0.234 31.540 31.823 -0.082 0.000 0.664 18 V HN 0.558 nan 8.190 nan 0.000 0.453 19 C N -0.376 118.874 119.300 -0.083 0.000 2.495 19 C HA 0.398 4.858 4.460 -0.000 0.000 0.275 19 C C 2.052 177.026 174.990 -0.026 0.000 1.392 19 C CA -0.039 58.974 59.018 -0.007 0.000 1.766 19 C CB -1.287 26.520 27.740 0.111 0.000 1.933 19 C HN 0.792 nan 8.230 nan 0.000 0.519 20 G N 1.316 110.045 108.800 -0.119 0.000 2.651 20 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.315 20 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.315 20 G C 0.671 175.523 174.900 -0.081 0.000 1.258 20 G CA 0.845 45.852 45.100 -0.155 0.000 1.002 20 G HN 0.508 nan 8.290 nan 0.000 0.551 21 E N 0.818 120.990 120.200 -0.047 0.000 2.338 21 E HA -0.038 4.311 4.350 -0.000 0.000 0.197 21 E C 2.733 179.336 176.600 0.004 0.000 1.007 21 E CA 0.708 57.098 56.400 -0.017 0.000 0.849 21 E CB -0.058 29.633 29.700 -0.014 0.000 0.774 21 E HN 0.503 nan 8.360 nan 0.000 0.506 22 R N 0.413 120.924 120.500 0.018 0.000 2.096 22 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 22 R C 1.328 177.660 176.300 0.054 0.000 1.127 22 R CA 0.642 56.766 56.100 0.040 0.000 0.968 22 R CB -0.405 29.929 30.300 0.057 0.000 0.861 22 R HN 0.173 nan 8.270 nan 0.000 0.440 23 G N 0.690 109.545 108.800 0.092 0.000 2.697 23 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 23 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 23 G C -0.345 174.695 174.900 0.233 0.000 1.346 23 G CA -0.010 45.153 45.100 0.105 0.000 0.887 23 G HN 0.419 nan 8.290 nan 0.000 0.569 24 F N -3.783 116.152 119.950 -0.026 0.000 2.725 24 F HA 0.708 5.235 4.527 -0.000 0.000 0.309 24 F C -1.027 174.760 175.800 -0.022 0.000 1.132 24 F CA -2.167 55.859 58.000 0.043 0.000 0.957 24 F CB 0.492 39.549 39.000 0.096 0.000 1.286 24 F HN 0.554 nan 8.300 nan 0.000 0.440 25 F N 2.393 122.456 119.950 0.188 0.000 2.394 25 F HA 0.464 4.990 4.527 -0.000 0.000 0.340 25 F C -0.609 175.397 175.800 0.343 0.000 1.105 25 F CA -0.547 57.533 58.000 0.134 0.000 1.124 25 F CB 1.207 40.257 39.000 0.082 0.000 1.145 25 F HN 0.600 nan 8.300 nan 0.000 0.505 26 Y N 2.576 123.073 120.300 0.329 0.000 2.328 26 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 26 Y C -0.345 175.684 175.900 0.214 0.000 0.960 26 Y CA -1.047 57.236 58.100 0.305 0.000 1.134 26 Y CB 1.373 40.020 38.460 0.312 0.000 1.166 26 Y HN 0.584 nan 8.280 nan 0.000 0.464 27 T N 5.503 119.858 114.554 -0.331 0.000 3.133 27 T HA 0.430 4.780 4.350 -0.000 0.000 0.368 27 T C -2.877 171.589 174.700 -0.389 0.000 1.190 27 T CA -1.597 60.369 62.100 -0.224 0.000 1.282 27 T CB 0.436 69.257 68.868 -0.079 0.000 1.042 27 T HN 0.468 nan 8.240 nan 0.000 0.536 28 P HA 0.444 nan 4.420 nan 0.000 0.276 28 P C 0.399 177.620 177.300 -0.132 0.000 1.230 28 P CA -0.306 62.605 63.100 -0.315 0.000 0.776 28 P CB 0.485 32.096 31.700 -0.149 0.000 0.888 29 K N 0.000 120.346 120.400 -0.091 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.256 56.287 -0.051 0.000 0.000 29 K CB 0.000 32.478 32.500 -0.036 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000