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_d 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 0.028 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 2.853 122.275 119.914 -0.820 0.000 3.387 2 V HA 0.046 4.166 4.120 0.001 0.000 0.353 2 V C 1.286 177.066 176.094 -0.524 0.000 1.193 2 V CA 1.037 63.015 62.300 -0.537 0.000 1.379 2 V CB -1.748 29.840 31.823 -0.392 0.000 1.157 2 V HN 0.796 nan 8.190 nan 0.000 0.431 3 N N 0.659 119.116 118.700 -0.405 0.000 2.166 3 N HA -0.246 4.495 4.740 0.001 0.000 0.186 3 N C 1.703 177.224 175.510 0.020 0.000 1.019 3 N CA 1.692 54.711 53.050 -0.051 0.000 0.856 3 N CB -0.455 38.213 38.487 0.302 0.000 0.993 3 N HN 0.618 nan 8.380 nan 0.000 0.426 4 Q N -0.684 119.137 119.800 0.034 0.000 2.084 4 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 4 Q C 1.880 177.930 176.000 0.083 0.000 0.978 4 Q CA 1.655 57.497 55.803 0.066 0.000 0.844 4 Q CB -0.301 28.480 28.738 0.071 0.000 0.898 4 Q HN 0.607 nan 8.270 nan 0.000 0.426 5 H N 0.840 119.896 119.070 -0.025 0.000 2.319 5 H HA -0.096 4.461 4.556 0.001 0.000 0.299 5 H C 1.799 177.122 175.328 -0.008 0.000 1.092 5 H CA 1.623 57.660 56.048 -0.018 0.000 1.302 5 H CB -0.148 29.577 29.762 -0.062 0.000 1.373 5 H HN 0.111 nan 8.280 nan 0.000 0.497 6 L N -1.038 120.140 121.223 -0.076 0.000 2.027 6 L HA -0.183 4.157 4.340 0.001 0.000 0.206 6 L C 2.986 179.900 176.870 0.073 0.000 1.074 6 L CA 1.111 55.921 54.840 -0.050 0.000 0.745 6 L CB -0.853 41.224 42.059 0.030 0.000 0.898 6 L HN 0.467 nan 8.230 nan 0.000 0.433 7 C N 0.877 120.219 119.300 0.070 0.000 2.401 7 C HA -0.166 4.294 4.460 0.001 0.000 0.276 7 C C 2.909 177.941 174.990 0.069 0.000 1.233 7 C CA 1.172 60.241 59.018 0.085 0.000 1.753 7 C CB -1.284 26.493 27.740 0.062 0.000 2.029 7 C HN 0.657 nan 8.230 nan 0.000 0.478 8 G N -0.784 108.026 108.800 0.017 0.000 2.422 8 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 8 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 8 G C 1.920 176.725 174.900 -0.158 0.000 1.146 8 G CA 1.270 46.362 45.100 -0.014 0.000 0.769 8 G HN 0.645 nan 8.290 nan 0.000 0.547 9 S N -0.275 115.306 115.700 -0.200 0.000 2.382 9 S HA -0.160 4.311 4.470 0.001 0.000 0.228 9 S C 2.140 176.589 174.600 -0.251 0.000 1.027 9 S CA 1.490 59.529 58.200 -0.268 0.000 0.991 9 S CB -0.510 62.494 63.200 -0.326 0.000 0.823 9 S HN 0.590 nan 8.310 nan 0.000 0.469 10 H N 0.606 119.605 119.070 -0.119 0.000 2.363 10 H HA 0.058 4.615 4.556 0.001 0.000 0.301 10 H C 2.292 177.563 175.328 -0.094 0.000 1.074 10 H CA 1.343 57.341 56.048 -0.084 0.000 1.354 10 H CB -0.453 29.279 29.762 -0.050 0.000 1.397 10 H HN 0.339 nan 8.280 nan 0.000 0.516 11 L N 1.041 122.274 121.223 0.017 0.000 1.978 11 L HA -0.221 4.120 4.340 0.001 0.000 0.218 11 L C 2.862 179.635 176.870 -0.161 0.000 1.075 11 L CA 1.897 56.707 54.840 -0.051 0.000 0.767 11 L CB -0.389 41.660 42.059 -0.016 0.000 0.890 11 L HN 0.188 nan 8.230 nan 0.000 0.434 12 V N -3.042 116.719 119.914 -0.256 0.000 2.407 12 V HA -0.215 3.905 4.120 0.001 0.000 0.248 12 V C 2.316 178.315 176.094 -0.158 0.000 1.055 12 V CA 1.639 63.767 62.300 -0.286 0.000 1.049 12 V CB -0.715 30.930 31.823 -0.296 0.000 0.662 12 V HN 0.428 nan 8.190 nan 0.000 0.455 13 E N 1.362 121.495 120.200 -0.112 0.000 2.077 13 E HA -0.116 4.235 4.350 0.001 0.000 0.193 13 E C 2.445 179.048 176.600 0.004 0.000 0.989 13 E CA 1.766 58.147 56.400 -0.033 0.000 0.800 13 E CB -0.681 28.977 29.700 -0.069 0.000 0.746 13 E HN 0.732 nan 8.360 nan 0.000 0.452 14 A N 1.132 123.923 122.820 -0.049 0.000 1.902 14 A HA -0.121 4.200 4.320 0.001 0.000 0.217 14 A C 2.407 179.914 177.584 -0.129 0.000 1.181 14 A CA 1.007 53.013 52.037 -0.052 0.000 0.623 14 A CB -0.692 18.283 19.000 -0.041 0.000 0.818 14 A HN 0.167 nan 8.150 nan 0.000 0.443 15 L N -2.094 118.965 121.223 -0.272 0.000 2.046 15 L HA -0.206 4.135 4.340 0.001 0.000 0.208 15 L C 2.562 179.156 176.870 -0.461 0.000 1.077 15 L CA 1.818 56.345 54.840 -0.522 0.000 0.747 15 L CB -0.682 40.717 42.059 -1.100 0.000 0.896 15 L HN 0.589 nan 8.230 nan 0.000 0.432 16 Y N 0.724 120.793 120.300 -0.385 0.000 2.114 16 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 16 Y C 2.320 178.224 175.900 0.007 0.000 1.165 16 Y CA 1.736 59.841 58.100 0.009 0.000 1.148 16 Y CB -0.283 38.234 38.460 0.095 0.000 0.972 16 Y HN 0.006 nan 8.280 nan 0.000 0.504 17 L N -1.353 119.814 121.223 -0.094 0.000 2.056 17 L HA -0.207 4.134 4.340 0.001 0.000 0.207 17 L C 2.361 179.143 176.870 -0.147 0.000 1.078 17 L CA 1.095 55.850 54.840 -0.141 0.000 0.749 17 L CB -0.724 41.330 42.059 -0.009 0.000 0.901 17 L HN 0.134 nan 8.230 nan 0.000 0.433 18 V N -0.952 118.891 119.914 -0.118 0.000 2.358 18 V HA -0.290 3.831 4.120 0.001 0.000 0.246 18 V C 2.426 178.470 176.094 -0.083 0.000 1.047 18 V CA 1.811 64.058 62.300 -0.089 0.000 1.035 18 V CB -0.363 31.411 31.823 -0.082 0.000 0.658 18 V HN 0.559 nan 8.190 nan 0.000 0.452 19 C N -0.540 118.706 119.300 -0.089 0.000 2.485 19 C HA 0.391 4.851 4.460 0.001 0.000 0.277 19 C C 2.048 177.012 174.990 -0.042 0.000 1.376 19 C CA -0.001 59.011 59.018 -0.011 0.000 1.759 19 C CB -1.266 26.552 27.740 0.130 0.000 1.970 19 C HN 0.811 nan 8.230 nan 0.000 0.509 20 G N 2.047 110.749 108.800 -0.164 0.000 2.634 20 G HA2 -0.392 3.569 3.960 0.001 0.000 0.309 20 G HA3 -0.392 3.569 3.960 0.001 0.000 0.309 20 G C 0.827 175.670 174.900 -0.095 0.000 1.265 20 G CA 0.860 45.845 45.100 -0.191 0.000 0.998 20 G HN 0.658 nan 8.290 nan 0.000 0.551 21 E N 0.769 120.943 120.200 -0.044 0.000 2.418 21 E HA 0.061 4.412 4.350 0.001 0.000 0.197 21 E C 2.305 178.920 176.600 0.025 0.000 1.026 21 E CA 0.796 57.195 56.400 -0.002 0.000 0.862 21 E CB -0.102 29.599 29.700 0.001 0.000 0.799 21 E HN 0.620 nan 8.360 nan 0.000 0.518 22 R N 1.114 121.635 120.500 0.035 0.000 2.096 22 R HA 0.009 4.350 4.340 0.001 0.000 0.235 22 R C 1.261 177.624 176.300 0.104 0.000 1.127 22 R CA 0.854 56.994 56.100 0.067 0.000 0.968 22 R CB -0.561 29.782 30.300 0.073 0.000 0.861 22 R HN 0.313 nan 8.270 nan 0.000 0.440 23 G N 0.388 109.269 108.800 0.135 0.000 2.750 23 G HA2 -0.237 3.724 3.960 0.001 0.000 0.228 23 G HA3 -0.237 3.724 3.960 0.001 0.000 0.228 23 G C -0.347 174.749 174.900 0.326 0.000 1.367 23 G CA -0.056 45.144 45.100 0.166 0.000 0.871 23 G HN 0.395 nan 8.290 nan 0.000 0.560 24 F N -3.715 116.318 119.950 0.139 0.000 2.770 24 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 24 F C -1.158 174.792 175.800 0.250 0.000 1.154 24 F CA -2.236 55.895 58.000 0.218 0.000 0.923 24 F CB 0.710 39.808 39.000 0.163 0.000 1.301 24 F HN 0.587 nan 8.300 nan 0.000 0.449 25 F N 1.701 121.765 119.950 0.190 0.000 2.469 25 F HA 0.545 5.073 4.527 0.002 0.000 0.332 25 F C -1.091 174.918 175.800 0.347 0.000 1.103 25 F CA -0.992 57.080 58.000 0.121 0.000 0.979 25 F CB 1.826 40.873 39.000 0.077 0.000 1.137 25 F HN 0.619 nan 8.300 nan 0.000 0.463 26 Y N 2.567 123.036 120.300 0.281 0.000 2.326 26 Y HA 0.465 5.016 4.550 0.002 0.000 0.331 26 Y C -0.520 175.485 175.900 0.176 0.000 0.962 26 Y CA -0.993 57.277 58.100 0.283 0.000 1.167 26 Y CB 1.547 40.204 38.460 0.328 0.000 1.148 26 Y HN 0.548 nan 8.280 nan 0.000 0.463 27 T N 5.178 119.505 114.554 -0.379 0.000 3.077 27 T HA 0.292 4.642 4.350 0.001 0.000 0.359 27 T C -2.229 172.221 174.700 -0.418 0.000 1.108 27 T CA -1.673 60.266 62.100 -0.269 0.000 1.170 27 T CB 1.144 69.979 68.868 -0.055 0.000 1.045 27 T HN 0.525 nan 8.240 nan 0.000 0.505 28 P HA 0.026 nan 4.420 nan 0.000 0.228 28 P C 0.379 177.590 177.300 -0.148 0.000 1.151 28 P CA 0.509 63.385 63.100 -0.374 0.000 0.770 28 P CB 0.284 31.888 31.700 -0.160 0.000 0.786 29 K N 0.000 120.332 120.400 -0.114 0.000 0.000 29 K HA 0.000 4.321 4.320 0.001 0.000 0.000 29 K CA 0.000 56.253 56.287 -0.057 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