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 1trz_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH 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 0.000 175.813 175.800 0.022 0.000 0.967 1 F CA 0.000 58.011 58.000 0.019 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 V N 2.163 121.956 119.914 -0.202 0.000 2.432 2 V HA 0.516 4.584 4.120 -0.088 0.000 0.275 2 V C -0.317 175.334 176.094 -0.738 0.000 1.043 2 V CA -0.687 61.410 62.300 -0.339 0.000 0.925 2 V CB 0.976 32.733 31.823 -0.111 0.000 0.985 2 V HN 0.783 nan 8.190 nan 0.000 0.466 3 N N 4.246 122.499 118.700 -0.746 0.000 2.645 3 N HA 0.177 4.864 4.740 -0.088 0.000 0.233 3 N C 0.848 176.258 175.510 -0.167 0.000 1.058 3 N CA 0.023 52.696 53.050 -0.628 0.000 0.942 3 N CB 1.346 39.551 38.487 -0.469 0.000 1.210 3 N HN 0.826 nan 8.380 nan 0.000 0.512 4 Q N 0.845 120.626 119.800 -0.033 0.000 2.291 4 Q HA -0.190 4.098 4.340 -0.088 0.000 0.205 4 Q C 0.886 176.958 176.000 0.121 0.000 0.970 4 Q CA 1.125 56.966 55.803 0.063 0.000 0.876 4 Q CB -0.029 28.775 28.738 0.111 0.000 0.935 4 Q HN 0.662 nan 8.270 nan 0.000 0.455 5 H N 0.984 120.091 119.070 0.061 0.000 2.363 5 H HA -0.011 4.499 4.556 -0.076 0.000 0.301 5 H C 1.783 177.138 175.328 0.045 0.000 1.074 5 H CA 1.327 57.418 56.048 0.071 0.000 1.354 5 H CB -0.035 29.776 29.762 0.082 0.000 1.397 5 H HN 0.095 nan 8.280 nan 0.000 0.516 6 L N -1.089 120.104 121.223 -0.050 0.000 2.109 6 L HA -0.123 4.164 4.340 -0.088 0.000 0.207 6 L C 2.865 179.741 176.870 0.009 0.000 1.086 6 L CA 0.952 55.752 54.840 -0.067 0.000 0.760 6 L CB -0.700 41.365 42.059 0.010 0.000 0.910 6 L HN 0.421 nan 8.230 nan 0.000 0.437 7 C N 0.858 120.167 119.300 0.015 0.000 2.425 7 C HA -0.072 4.336 4.460 -0.088 0.000 0.277 7 C C 2.910 177.925 174.990 0.043 0.000 1.280 7 C CA 0.903 59.951 59.018 0.051 0.000 1.744 7 C CB -1.246 26.501 27.740 0.012 0.000 1.989 7 C HN 0.647 nan 8.230 nan 0.000 0.491 8 G N -0.199 108.603 108.800 0.002 0.000 2.442 8 G HA2 -0.194 3.713 3.960 -0.088 0.000 0.219 8 G HA3 -0.194 3.713 3.960 -0.088 0.000 0.219 8 G C 1.917 176.698 174.900 -0.198 0.000 1.141 8 G CA 1.194 46.269 45.100 -0.041 0.000 0.763 8 G HN 0.566 nan 8.290 nan 0.000 0.554 9 S N -0.279 115.283 115.700 -0.230 0.000 2.359 9 S HA -0.144 4.273 4.470 -0.088 0.000 0.223 9 S C 2.122 176.538 174.600 -0.305 0.000 1.039 9 S CA 1.153 59.169 58.200 -0.308 0.000 1.042 9 S CB -0.416 62.554 63.200 -0.384 0.000 0.915 9 S HN 0.527 nan 8.310 nan 0.000 0.439 10 H N 0.885 119.878 119.070 -0.128 0.000 2.357 10 H HA 0.042 4.569 4.556 -0.047 0.000 0.301 10 H C 2.212 177.478 175.328 -0.103 0.000 1.082 10 H CA 1.229 57.219 56.048 -0.097 0.000 1.342 10 H CB -0.469 29.247 29.762 -0.076 0.000 1.389 10 H HN 0.320 nan 8.280 nan 0.000 0.511 11 L N 0.809 122.030 121.223 -0.003 0.000 2.042 11 L HA -0.159 4.128 4.340 -0.088 0.000 0.210 11 L C 2.885 179.659 176.870 -0.161 0.000 1.076 11 L CA 1.269 56.077 54.840 -0.052 0.000 0.749 11 L CB -0.642 41.426 42.059 0.015 0.000 0.893 11 L HN 0.168 nan 8.230 nan 0.000 0.432 12 V N -2.665 117.100 119.914 -0.249 0.000 2.358 12 V HA -0.201 3.866 4.120 -0.088 0.000 0.246 12 V C 2.098 178.120 176.094 -0.120 0.000 1.047 12 V CA 1.555 63.707 62.300 -0.247 0.000 1.035 12 V CB -0.719 30.938 31.823 -0.277 0.000 0.658 12 V HN 0.440 nan 8.190 nan 0.000 0.452 13 E N 1.245 121.390 120.200 -0.092 0.000 2.153 13 E HA -0.105 4.192 4.350 -0.088 0.000 0.194 13 E C 2.374 178.990 176.600 0.027 0.000 0.988 13 E CA 1.370 57.760 56.400 -0.017 0.000 0.811 13 E CB -0.307 29.362 29.700 -0.052 0.000 0.746 13 E HN 0.747 nan 8.360 nan 0.000 0.466 14 A N 1.297 124.094 122.820 -0.037 0.000 1.897 14 A HA -0.082 4.185 4.320 -0.088 0.000 0.215 14 A C 2.210 179.720 177.584 -0.122 0.000 1.181 14 A CA 0.700 52.711 52.037 -0.044 0.000 0.620 14 A CB -0.505 18.471 19.000 -0.040 0.000 0.821 14 A HN 0.104 nan 8.150 nan 0.000 0.443 15 L N -1.765 119.293 121.223 -0.275 0.000 2.131 15 L HA -0.189 4.098 4.340 -0.088 0.000 0.210 15 L C 2.571 179.196 176.870 -0.409 0.000 1.092 15 L CA 1.673 56.187 54.840 -0.543 0.000 0.759 15 L CB -0.658 40.725 42.059 -1.127 0.000 0.903 15 L HN 0.640 nan 8.230 nan 0.000 0.435 16 Y N 0.915 121.062 120.300 -0.255 0.000 2.165 16 Y HA -0.265 4.244 4.550 -0.070 0.000 0.286 16 Y C 2.261 178.174 175.900 0.022 0.000 1.155 16 Y CA 1.588 59.722 58.100 0.056 0.000 1.164 16 Y CB -0.188 38.332 38.460 0.100 0.000 0.978 16 Y HN 0.004 nan 8.280 nan 0.000 0.513 17 L N -1.141 119.979 121.223 -0.172 0.000 2.027 17 L HA -0.195 4.092 4.340 -0.088 0.000 0.206 17 L C 2.347 179.115 176.870 -0.170 0.000 1.074 17 L CA 1.219 55.950 54.840 -0.182 0.000 0.745 17 L CB -0.781 41.273 42.059 -0.010 0.000 0.898 17 L HN 0.111 nan 8.230 nan 0.000 0.433 18 V N -1.336 118.501 119.914 -0.129 0.000 2.407 18 V HA -0.230 3.837 4.120 -0.088 0.000 0.245 18 V C 2.444 178.487 176.094 -0.086 0.000 1.041 18 V CA 1.564 63.807 62.300 -0.096 0.000 1.040 18 V CB -0.330 31.443 31.823 -0.083 0.000 0.671 18 V HN 0.543 nan 8.190 nan 0.000 0.455 19 C N -0.199 119.046 119.300 -0.092 0.000 2.467 19 C HA 0.355 4.762 4.460 -0.088 0.000 0.279 19 C C 2.096 177.065 174.990 -0.036 0.000 1.347 19 C CA 0.149 59.159 59.018 -0.013 0.000 1.748 19 C CB -1.329 26.465 27.740 0.090 0.000 1.977 19 C HN 0.807 nan 8.230 nan 0.000 0.501 20 G N 0.938 109.656 108.800 -0.137 0.000 2.611 20 G HA2 -0.398 3.509 3.960 -0.088 0.000 0.301 20 G HA3 -0.398 3.509 3.960 -0.088 0.000 0.301 20 G C 0.851 175.714 174.900 -0.062 0.000 1.233 20 G CA 0.835 45.838 45.100 -0.161 0.000 0.993 20 G HN 0.285 nan 8.290 nan 0.000 0.553 21 E N 0.541 120.720 120.200 -0.036 0.000 2.171 21 E HA -0.168 4.130 4.350 -0.088 0.000 0.197 21 E C 2.824 179.438 176.600 0.024 0.000 0.997 21 E CA 2.135 58.533 56.400 -0.003 0.000 0.810 21 E CB -0.294 29.404 29.700 -0.003 0.000 0.738 21 E HN 0.594 nan 8.360 nan 0.000 0.467 22 R N -0.891 119.633 120.500 0.039 0.000 2.189 22 R HA 0.171 4.458 4.340 -0.088 0.000 0.223 22 R C 1.629 177.991 176.300 0.104 0.000 1.092 22 R CA 0.520 56.660 56.100 0.068 0.000 0.989 22 R CB -0.313 30.029 30.300 0.071 0.000 0.876 22 R HN 0.354 nan 8.270 nan 0.000 0.457 23 G N 0.736 109.612 108.800 0.126 0.000 2.804 23 G HA2 -0.222 3.685 3.960 -0.088 0.000 0.230 23 G HA3 -0.222 3.685 3.960 -0.088 0.000 0.230 23 G C -0.332 174.760 174.900 0.321 0.000 1.386 23 G CA -0.069 45.114 45.100 0.137 0.000 0.875 23 G HN 0.353 nan 8.290 nan 0.000 0.557 24 F N -3.782 116.204 119.950 0.061 0.000 2.773 24 F HA 0.792 5.262 4.527 -0.095 0.000 0.314 24 F C -1.250 174.616 175.800 0.110 0.000 1.160 24 F CA -2.309 55.781 58.000 0.151 0.000 0.920 24 F CB 0.693 39.775 39.000 0.137 0.000 1.323 24 F HN 0.547 nan 8.300 nan 0.000 0.457 25 F N 1.699 121.789 119.950 0.233 0.000 2.458 25 F HA 0.533 5.009 4.527 -0.085 0.000 0.336 25 F C -1.003 174.996 175.800 0.331 0.000 1.114 25 F CA -1.004 57.080 58.000 0.140 0.000 0.987 25 F CB 1.727 40.772 39.000 0.075 0.000 1.130 25 F HN 0.580 nan 8.300 nan 0.000 0.458 26 Y N 2.552 123.021 120.300 0.281 0.000 2.326 26 Y HA 0.508 5.016 4.550 -0.070 0.000 0.331 26 Y C -0.523 175.491 175.900 0.190 0.000 0.962 26 Y CA -0.922 57.349 58.100 0.285 0.000 1.167 26 Y CB 1.331 39.985 38.460 0.324 0.000 1.148 26 Y HN 0.600 nan 8.280 nan 0.000 0.463 27 T N 5.007 119.321 114.554 -0.399 0.000 2.864 27 T HA 0.339 4.637 4.350 -0.088 0.000 0.310 27 T C -2.567 171.838 174.700 -0.492 0.000 1.040 27 T CA -2.118 59.823 62.100 -0.265 0.000 0.977 27 T CB 1.398 70.220 68.868 -0.076 0.000 0.976 27 T HN 0.525 nan 8.240 nan 0.000 0.459 28 P HA 0.306 nan 4.420 nan 0.000 0.261 28 P C 0.399 177.660 177.300 -0.065 0.000 1.650 28 P CA 0.197 63.185 63.100 -0.186 0.000 0.846 28 P CB -0.392 31.388 31.700 0.135 0.000 1.758 29 K N -1.595 118.747 120.400 -0.096 0.000 2.860 29 K HA 0.569 4.836 4.320 -0.088 0.000 0.302 29 K C 0.381 176.952 176.600 -0.049 0.000 2.811 29 K CA 1.009 57.272 56.287 -0.040 0.000 1.485 29 K CB -0.742 31.753 32.500 -0.008 0.000 3.188 29 K HN 0.386 nan 8.250 nan 0.000 0.463 30 T N 0.000 114.532 114.554 -0.036 0.000 3.816 30 T HA 0.000 4.297 4.350 -0.088 0.000 0.228 30 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 30 T CB 0.000 nan 68.868 nan 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658