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_J 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 0.000 175.842 175.800 0.069 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.015 39.000 0.024 0.000 1.145 2 V N 1.388 121.484 119.914 0.303 0.000 2.358 2 V HA -0.232 3.888 4.120 0.000 0.000 0.246 2 V C 2.042 178.252 176.094 0.193 0.000 1.047 2 V CA 2.574 65.005 62.300 0.217 0.000 1.035 2 V CB -1.044 30.875 31.823 0.160 0.000 0.658 2 V HN 0.792 nan 8.190 nan 0.000 0.452 3 N N 0.570 119.363 118.700 0.155 0.000 2.188 3 N HA -0.232 4.508 4.740 0.000 0.000 0.184 3 N C 1.678 177.229 175.510 0.068 0.000 1.018 3 N CA 1.629 54.737 53.050 0.097 0.000 0.858 3 N CB -0.550 37.980 38.487 0.072 0.000 0.989 3 N HN 0.571 nan 8.380 nan 0.000 0.426 4 Q N -0.928 118.900 119.800 0.047 0.000 2.124 4 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 4 Q C 1.740 177.798 176.000 0.096 0.000 0.977 4 Q CA 1.627 57.451 55.803 0.035 0.000 0.850 4 Q CB -0.427 28.294 28.738 -0.029 0.000 0.901 4 Q HN 0.664 nan 8.270 nan 0.000 0.429 5 H N 1.039 120.139 119.070 0.049 0.000 2.353 5 H HA -0.053 4.504 4.556 0.000 0.000 0.300 5 H C 1.840 177.210 175.328 0.069 0.000 1.090 5 H CA 1.399 57.486 56.048 0.065 0.000 1.327 5 H CB -0.089 29.714 29.762 0.068 0.000 1.383 5 H HN 0.100 nan 8.280 nan 0.000 0.508 6 L N -0.928 120.307 121.223 0.020 0.000 2.056 6 L HA -0.159 4.181 4.340 0.000 0.000 0.207 6 L C 2.949 179.860 176.870 0.068 0.000 1.078 6 L CA 1.031 55.875 54.840 0.007 0.000 0.749 6 L CB -0.733 41.382 42.059 0.092 0.000 0.901 6 L HN 0.473 nan 8.230 nan 0.000 0.433 7 C N 0.778 120.108 119.300 0.050 0.000 2.429 7 C HA -0.089 4.371 4.460 0.000 0.000 0.277 7 C C 2.909 177.928 174.990 0.049 0.000 1.262 7 C CA 0.977 60.026 59.018 0.051 0.000 1.733 7 C CB -1.261 26.490 27.740 0.018 0.000 2.010 7 C HN 0.633 nan 8.230 nan 0.000 0.483 8 G N -0.590 108.216 108.800 0.010 0.000 2.432 8 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 8 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 8 G C 1.926 176.722 174.900 -0.173 0.000 1.135 8 G CA 1.235 46.328 45.100 -0.012 0.000 0.767 8 G HN 0.621 nan 8.290 nan 0.000 0.550 9 S N -0.255 115.331 115.700 -0.190 0.000 2.368 9 S HA -0.142 4.328 4.470 0.000 0.000 0.225 9 S C 2.141 176.583 174.600 -0.263 0.000 1.030 9 S CA 1.362 59.407 58.200 -0.260 0.000 0.999 9 S CB -0.478 62.548 63.200 -0.290 0.000 0.844 9 S HN 0.607 nan 8.310 nan 0.000 0.459 10 H N 0.749 119.740 119.070 -0.132 0.000 2.395 10 H HA 0.062 4.618 4.556 0.000 0.000 0.299 10 H C 2.223 177.482 175.328 -0.116 0.000 1.070 10 H CA 1.433 57.420 56.048 -0.101 0.000 1.356 10 H CB -0.313 29.407 29.762 -0.070 0.000 1.401 10 H HN 0.370 nan 8.280 nan 0.000 0.524 11 L N 0.904 122.121 121.223 -0.009 0.000 2.042 11 L HA -0.176 4.164 4.340 0.000 0.000 0.210 11 L C 2.883 179.637 176.870 -0.193 0.000 1.076 11 L CA 1.336 56.136 54.840 -0.067 0.000 0.749 11 L CB -0.468 41.586 42.059 -0.008 0.000 0.893 11 L HN 0.187 nan 8.230 nan 0.000 0.432 12 V N -2.936 116.800 119.914 -0.297 0.000 2.548 12 V HA -0.219 3.901 4.120 0.000 0.000 0.249 12 V C 2.208 178.160 176.094 -0.236 0.000 1.055 12 V CA 1.770 63.853 62.300 -0.362 0.000 1.065 12 V CB -0.611 31.018 31.823 -0.323 0.000 0.681 12 V HN 0.522 nan 8.190 nan 0.000 0.462 13 E N 1.124 121.230 120.200 -0.156 0.000 2.058 13 E HA -0.225 4.125 4.350 0.000 0.000 0.194 13 E C 2.195 178.779 176.600 -0.027 0.000 0.997 13 E CA 1.746 58.105 56.400 -0.069 0.000 0.801 13 E CB -0.340 29.301 29.700 -0.098 0.000 0.746 13 E HN 0.718 nan 8.360 nan 0.000 0.450 14 A N 0.867 123.641 122.820 -0.075 0.000 1.930 14 A HA -0.103 4.217 4.320 0.000 0.000 0.217 14 A C 2.208 179.710 177.584 -0.136 0.000 1.175 14 A CA 0.897 52.894 52.037 -0.067 0.000 0.627 14 A CB -0.547 18.422 19.000 -0.052 0.000 0.815 14 A HN 0.283 nan 8.150 nan 0.000 0.443 15 L N -2.066 118.981 121.223 -0.292 0.000 2.046 15 L HA -0.208 4.132 4.340 0.000 0.000 0.208 15 L C 2.573 179.206 176.870 -0.395 0.000 1.077 15 L CA 1.833 56.376 54.840 -0.496 0.000 0.747 15 L CB -0.723 40.682 42.059 -1.091 0.000 0.896 15 L HN 0.570 nan 8.230 nan 0.000 0.432 16 Y N 0.646 120.701 120.300 -0.409 0.000 2.114 16 Y HA -0.338 4.212 4.550 0.000 0.000 0.282 16 Y C 2.386 178.297 175.900 0.019 0.000 1.165 16 Y CA 1.945 60.059 58.100 0.025 0.000 1.148 16 Y CB -0.287 38.224 38.460 0.084 0.000 0.972 16 Y HN 0.061 nan 8.280 nan 0.000 0.504 17 L N -0.623 120.568 121.223 -0.052 0.000 1.994 17 L HA -0.114 4.226 4.340 0.000 0.000 0.208 17 L C 2.489 179.288 176.870 -0.119 0.000 1.071 17 L CA 1.978 56.757 54.840 -0.102 0.000 0.745 17 L CB -1.221 40.834 42.059 -0.005 0.000 0.892 17 L HN 0.223 nan 8.230 nan 0.000 0.431 18 V N -1.192 118.669 119.914 -0.089 0.000 2.548 18 V HA -0.237 3.883 4.120 0.000 0.000 0.249 18 V C 2.290 178.353 176.094 -0.052 0.000 1.055 18 V CA 1.848 64.110 62.300 -0.064 0.000 1.065 18 V CB -0.064 31.728 31.823 -0.052 0.000 0.681 18 V HN 0.728 nan 8.190 nan 0.000 0.462 19 C N 0.432 119.705 119.300 -0.045 0.000 2.485 19 C HA 0.436 4.896 4.460 0.000 0.000 0.277 19 C C 1.900 176.884 174.990 -0.009 0.000 1.376 19 C CA 0.140 59.170 59.018 0.020 0.000 1.759 19 C CB -1.457 26.370 27.740 0.146 0.000 1.970 19 C HN 0.876 nan 8.230 nan 0.000 0.509 20 G N 1.033 109.777 108.800 -0.094 0.000 2.596 20 G HA2 -0.351 3.609 3.960 0.000 0.000 0.295 20 G HA3 -0.351 3.609 3.960 0.000 0.000 0.295 20 G C 0.608 175.462 174.900 -0.077 0.000 1.240 20 G CA 0.699 45.724 45.100 -0.126 0.000 0.985 20 G HN 0.463 nan 8.290 nan 0.000 0.555 21 E N 0.540 120.713 120.200 -0.046 0.000 2.267 21 E HA -0.107 4.244 4.350 0.000 0.000 0.197 21 E C 2.742 179.344 176.600 0.003 0.000 0.998 21 E CA 1.037 57.426 56.400 -0.019 0.000 0.830 21 E CB -0.095 29.596 29.700 -0.014 0.000 0.751 21 E HN 0.485 nan 8.360 nan 0.000 0.491 22 R N 0.148 120.658 120.500 0.017 0.000 2.115 22 R HA -0.017 4.324 4.340 0.000 0.000 0.230 22 R C 1.349 177.683 176.300 0.057 0.000 1.111 22 R CA 0.508 56.630 56.100 0.037 0.000 0.976 22 R CB -0.372 29.957 30.300 0.049 0.000 0.870 22 R HN 0.178 nan 8.270 nan 0.000 0.445 23 G N 0.832 109.688 108.800 0.093 0.000 2.692 23 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 23 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 23 G C -0.213 174.839 174.900 0.254 0.000 1.340 23 G CA 0.159 45.337 45.100 0.130 0.000 0.896 23 G HN 0.409 nan 8.290 nan 0.000 0.570 24 F N -3.760 116.255 119.950 0.108 0.000 2.773 24 F HA 0.756 5.283 4.527 0.000 0.000 0.314 24 F C -1.411 174.537 175.800 0.248 0.000 1.160 24 F CA -1.850 56.246 58.000 0.161 0.000 0.920 24 F CB 1.239 40.331 39.000 0.153 0.000 1.323 24 F HN 0.951 nan 8.300 nan 0.000 0.457 25 F N 3.052 123.167 119.950 0.275 0.000 2.449 25 F HA 0.535 5.062 4.527 -0.000 0.000 0.342 25 F C -1.878 174.142 175.800 0.366 0.000 1.127 25 F CA -2.339 55.767 58.000 0.176 0.000 0.975 25 F CB 1.285 40.345 39.000 0.099 0.000 1.146 25 F HN 0.601 nan 8.300 nan 0.000 0.444 26 Y N 5.266 125.896 120.300 0.549 0.000 2.369 26 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 26 Y C -0.526 175.420 175.900 0.078 0.000 0.961 26 Y CA -0.613 57.652 58.100 0.274 0.000 1.186 26 Y CB 1.073 39.751 38.460 0.363 0.000 1.139 26 Y HN 0.622 nan 8.280 nan 0.000 0.494 27 T N 5.153 119.293 114.554 -0.691 0.000 3.077 27 T HA 0.428 4.778 4.350 0.000 0.000 0.359 27 T C -2.826 171.507 174.700 -0.611 0.000 1.108 27 T CA -2.046 59.698 62.100 -0.593 0.000 1.170 27 T CB 0.689 69.156 68.868 -0.667 0.000 1.045 27 T HN 0.370 nan 8.240 nan 0.000 0.505 28 P HA 0.186 nan 4.420 nan 0.000 0.263 28 P C -0.254 176.925 177.300 -0.201 0.000 1.168 28 P CA 0.242 63.150 63.100 -0.321 0.000 0.759 28 P CB 0.336 31.944 31.700 -0.154 0.000 0.782 29 K N 0.000 120.308 120.400 -0.153 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.220 56.287 -0.112 0.000 0.000 29 K CB 0.000 32.420 32.500 -0.134 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000