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 2om1_1_2 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 0.000 175.820 175.800 0.033 0.000 0.967 1 F CA 0.000 58.013 58.000 0.022 0.000 1.383 1 F CB 0.000 39.012 39.000 0.021 0.000 1.145 2 V N 2.538 121.915 119.914 -0.894 0.000 3.451 2 V HA 0.055 4.175 4.120 -0.000 0.000 0.332 2 V C 1.282 177.092 176.094 -0.472 0.000 1.198 2 V CA 1.023 62.985 62.300 -0.563 0.000 1.317 2 V CB -1.805 29.754 31.823 -0.441 0.000 1.117 2 V HN 0.794 nan 8.190 nan 0.000 0.421 3 N N 0.928 119.446 118.700 -0.304 0.000 2.104 3 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 3 N C 1.657 177.193 175.510 0.043 0.000 1.024 3 N CA 1.941 55.012 53.050 0.035 0.000 0.853 3 N CB -0.556 38.116 38.487 0.308 0.000 1.008 3 N HN 0.620 nan 8.380 nan 0.000 0.424 4 Q N -0.857 118.968 119.800 0.042 0.000 2.124 4 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 4 Q C 1.844 177.889 176.000 0.074 0.000 0.977 4 Q CA 1.671 57.510 55.803 0.060 0.000 0.850 4 Q CB -0.363 28.411 28.738 0.059 0.000 0.901 4 Q HN 0.642 nan 8.270 nan 0.000 0.429 5 H N 0.995 120.043 119.070 -0.037 0.000 2.321 5 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 5 H C 1.893 177.207 175.328 -0.023 0.000 1.087 5 H CA 1.556 57.582 56.048 -0.036 0.000 1.319 5 H CB -0.173 29.542 29.762 -0.079 0.000 1.379 5 H HN 0.097 nan 8.280 nan 0.000 0.501 6 L N -0.979 120.204 121.223 -0.066 0.000 2.027 6 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 6 L C 2.988 179.898 176.870 0.068 0.000 1.074 6 L CA 1.163 55.979 54.840 -0.040 0.000 0.745 6 L CB -0.835 41.259 42.059 0.058 0.000 0.898 6 L HN 0.471 nan 8.230 nan 0.000 0.433 7 C N 0.833 120.177 119.300 0.074 0.000 2.413 7 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 7 C C 2.916 177.936 174.990 0.051 0.000 1.248 7 C CA 1.097 60.168 59.018 0.089 0.000 1.742 7 C CB -1.291 26.485 27.740 0.059 0.000 2.017 7 C HN 0.651 nan 8.230 nan 0.000 0.481 8 G N -0.746 108.049 108.800 -0.007 0.000 2.422 8 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 8 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 8 G C 1.914 176.677 174.900 -0.228 0.000 1.146 8 G CA 1.232 46.292 45.100 -0.067 0.000 0.769 8 G HN 0.616 nan 8.290 nan 0.000 0.547 9 S N -0.229 115.319 115.700 -0.253 0.000 2.359 9 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 9 S C 2.172 176.590 174.600 -0.304 0.000 1.035 9 S CA 1.566 59.576 58.200 -0.317 0.000 1.018 9 S CB -0.478 62.502 63.200 -0.367 0.000 0.876 9 S HN 0.603 nan 8.310 nan 0.000 0.448 10 H N 0.603 119.591 119.070 -0.136 0.000 2.389 10 H HA 0.057 4.612 4.556 -0.000 0.000 0.299 10 H C 2.267 177.525 175.328 -0.117 0.000 1.081 10 H CA 1.410 57.398 56.048 -0.100 0.000 1.345 10 H CB -0.400 29.324 29.762 -0.064 0.000 1.393 10 H HN 0.361 nan 8.280 nan 0.000 0.520 11 L N 0.905 122.119 121.223 -0.016 0.000 2.042 11 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 11 L C 2.839 179.582 176.870 -0.211 0.000 1.076 11 L CA 1.357 56.148 54.840 -0.082 0.000 0.749 11 L CB -0.371 41.664 42.059 -0.041 0.000 0.893 11 L HN 0.184 nan 8.230 nan 0.000 0.432 12 V N -3.239 116.491 119.914 -0.307 0.000 2.548 12 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 12 V C 2.315 178.267 176.094 -0.237 0.000 1.055 12 V CA 1.685 63.769 62.300 -0.360 0.000 1.065 12 V CB -0.528 31.120 31.823 -0.291 0.000 0.681 12 V HN 0.341 nan 8.190 nan 0.000 0.462 13 E N 1.740 121.850 120.200 -0.150 0.000 2.051 13 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 13 E C 2.181 178.769 176.600 -0.020 0.000 0.991 13 E CA 2.069 58.435 56.400 -0.057 0.000 0.799 13 E CB -0.819 28.838 29.700 -0.072 0.000 0.748 13 E HN 0.670 nan 8.360 nan 0.000 0.449 14 A N 0.601 123.381 122.820 -0.065 0.000 1.883 14 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 14 A C 2.379 179.881 177.584 -0.137 0.000 1.186 14 A CA 1.710 53.707 52.037 -0.066 0.000 0.624 14 A CB -0.903 18.065 19.000 -0.054 0.000 0.822 14 A HN 0.350 nan 8.150 nan 0.000 0.444 15 L N -2.191 118.850 121.223 -0.303 0.000 2.046 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 15 L C 2.617 179.248 176.870 -0.397 0.000 1.077 15 L CA 1.919 56.452 54.840 -0.512 0.000 0.747 15 L CB -0.738 40.626 42.059 -1.159 0.000 0.896 15 L HN 0.612 nan 8.230 nan 0.000 0.432 16 Y N 0.846 120.914 120.300 -0.386 0.000 2.128 16 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 16 Y C 2.311 178.230 175.900 0.032 0.000 1.154 16 Y CA 1.665 59.791 58.100 0.044 0.000 1.149 16 Y CB -0.224 38.306 38.460 0.115 0.000 0.976 16 Y HN 0.005 nan 8.280 nan 0.000 0.505 17 L N -1.448 119.736 121.223 -0.065 0.000 2.072 17 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 17 L C 2.525 179.324 176.870 -0.118 0.000 1.079 17 L CA 0.995 55.762 54.840 -0.121 0.000 0.752 17 L CB -0.735 41.324 42.059 -0.001 0.000 0.906 17 L HN 0.171 nan 8.230 nan 0.000 0.436 18 V N -0.795 119.066 119.914 -0.088 0.000 2.453 18 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 18 V C 2.310 178.373 176.094 -0.053 0.000 1.048 18 V CA 1.796 64.058 62.300 -0.063 0.000 1.049 18 V CB 0.192 31.984 31.823 -0.051 0.000 0.672 18 V HN 0.586 nan 8.190 nan 0.000 0.457 19 C N 0.147 119.419 119.300 -0.047 0.000 2.485 19 C HA 0.403 4.863 4.460 -0.000 0.000 0.277 19 C C 1.994 176.972 174.990 -0.019 0.000 1.376 19 C CA 0.137 59.163 59.018 0.015 0.000 1.759 19 C CB -1.327 26.495 27.740 0.137 0.000 1.970 19 C HN 0.864 nan 8.230 nan 0.000 0.509 20 G N 1.292 110.025 108.800 -0.113 0.000 2.634 20 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.309 20 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.309 20 G C 0.786 175.633 174.900 -0.087 0.000 1.265 20 G CA 0.795 45.802 45.100 -0.156 0.000 0.998 20 G HN 0.377 nan 8.290 nan 0.000 0.551 21 E N 0.898 121.069 120.200 -0.049 0.000 2.265 21 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 21 E C 2.684 179.289 176.600 0.009 0.000 0.996 21 E CA 1.034 57.425 56.400 -0.015 0.000 0.832 21 E CB -0.221 29.472 29.700 -0.011 0.000 0.756 21 E HN 0.596 nan 8.360 nan 0.000 0.491 22 R N 0.221 120.733 120.500 0.019 0.000 2.105 22 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 22 R C 1.395 177.734 176.300 0.065 0.000 1.135 22 R CA 0.840 56.965 56.100 0.042 0.000 0.967 22 R CB -0.432 29.901 30.300 0.055 0.000 0.861 22 R HN 0.223 nan 8.270 nan 0.000 0.442 23 G N 0.166 109.025 108.800 0.098 0.000 2.752 23 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 23 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 23 G C -0.223 174.837 174.900 0.267 0.000 1.367 23 G CA 0.086 45.266 45.100 0.133 0.000 0.879 23 G HN 0.402 nan 8.290 nan 0.000 0.563 24 F N -3.826 116.200 119.950 0.127 0.000 2.779 24 F HA 0.794 5.321 4.527 -0.000 0.000 0.316 24 F C -1.245 174.717 175.800 0.271 0.000 1.164 24 F CA -1.869 56.233 58.000 0.170 0.000 0.924 24 F CB 1.378 40.469 39.000 0.152 0.000 1.348 24 F HN 0.907 nan 8.300 nan 0.000 0.467 25 F N 2.785 122.911 119.950 0.294 0.000 2.460 25 F HA 0.511 5.038 4.527 -0.001 0.000 0.341 25 F C -1.820 174.186 175.800 0.343 0.000 1.130 25 F CA -1.938 56.168 58.000 0.177 0.000 0.962 25 F CB 1.157 40.217 39.000 0.099 0.000 1.171 25 F HN 0.560 nan 8.300 nan 0.000 0.436 26 Y N 5.671 125.992 120.300 0.035 0.000 2.417 26 Y HA 0.473 5.023 4.550 -0.000 0.000 0.336 26 Y C -0.432 175.260 175.900 -0.347 0.000 0.961 26 Y CA -0.678 57.399 58.100 -0.039 0.000 1.215 26 Y CB 0.910 39.496 38.460 0.210 0.000 1.120 26 Y HN 0.629 nan 8.280 nan 0.000 0.499 27 T N 5.571 119.547 114.554 -0.963 0.000 2.991 27 T HA 0.400 4.750 4.350 -0.000 0.000 0.347 27 T C -2.910 171.362 174.700 -0.713 0.000 1.122 27 T CA -2.000 59.605 62.100 -0.825 0.000 1.062 27 T CB 0.865 69.265 68.868 -0.780 0.000 1.043 27 T HN 0.520 nan 8.240 nan 0.000 0.491 28 P HA 0.308 nan 4.420 nan 0.000 0.268 28 P C 0.767 177.933 177.300 -0.223 0.000 1.282 28 P CA 0.062 62.909 63.100 -0.421 0.000 0.880 28 P CB -0.150 31.404 31.700 -0.244 0.000 0.971 29 K N 0.000 120.294 120.400 -0.177 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.221 56.287 -0.111 0.000 0.000 29 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000