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 1evr_1_L 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 0.000 175.843 175.800 0.071 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N 1.371 121.321 119.914 0.060 0.000 2.358 2 V HA -0.191 3.913 4.120 -0.026 0.000 0.246 2 V C 1.761 177.930 176.094 0.125 0.000 1.047 2 V CA 3.417 65.773 62.300 0.093 0.000 1.035 2 V CB -0.870 30.989 31.823 0.061 0.000 0.658 2 V HN 0.706 nan 8.190 nan 0.000 0.452 3 N N -0.632 118.118 118.700 0.083 0.000 2.149 3 N HA -0.257 4.468 4.740 -0.026 0.000 0.188 3 N C 1.817 177.379 175.510 0.087 0.000 1.019 3 N CA 1.627 54.721 53.050 0.073 0.000 0.857 3 N CB -0.117 38.399 38.487 0.047 0.000 0.997 3 N HN 0.617 nan 8.380 nan 0.000 0.426 4 Q N -0.438 119.420 119.800 0.097 0.000 2.167 4 Q HA -0.156 4.168 4.340 -0.026 0.000 0.202 4 Q C 1.793 177.876 176.000 0.138 0.000 0.970 4 Q CA 1.023 56.888 55.803 0.104 0.000 0.855 4 Q CB -0.101 28.695 28.738 0.098 0.000 0.911 4 Q HN 0.469 nan 8.270 nan 0.000 0.438 5 H N 0.604 119.708 119.070 0.058 0.000 2.321 5 H HA -0.071 4.472 4.556 -0.022 0.000 0.300 5 H C 1.608 176.969 175.328 0.055 0.000 1.087 5 H CA 1.605 57.687 56.048 0.056 0.000 1.319 5 H CB -0.080 29.706 29.762 0.041 0.000 1.379 5 H HN 0.144 nan 8.280 nan 0.000 0.501 6 L N -0.955 120.290 121.223 0.036 0.000 2.056 6 L HA -0.178 4.146 4.340 -0.026 0.000 0.207 6 L C 2.981 179.899 176.870 0.079 0.000 1.078 6 L CA 1.113 55.959 54.840 0.010 0.000 0.749 6 L CB -0.780 41.334 42.059 0.091 0.000 0.901 6 L HN 0.471 nan 8.230 nan 0.000 0.433 7 C N 0.796 120.144 119.300 0.080 0.000 2.413 7 C HA -0.111 4.333 4.460 -0.026 0.000 0.276 7 C C 2.911 177.943 174.990 0.071 0.000 1.248 7 C CA 1.036 60.108 59.018 0.090 0.000 1.742 7 C CB -1.257 26.522 27.740 0.064 0.000 2.017 7 C HN 0.640 nan 8.230 nan 0.000 0.481 8 G N -0.727 108.093 108.800 0.033 0.000 2.432 8 G HA2 -0.216 3.729 3.960 -0.026 0.000 0.219 8 G HA3 -0.216 3.729 3.960 -0.026 0.000 0.219 8 G C 1.926 176.732 174.900 -0.156 0.000 1.135 8 G CA 1.191 46.292 45.100 0.003 0.000 0.767 8 G HN 0.598 nan 8.290 nan 0.000 0.550 9 S N -0.376 115.204 115.700 -0.201 0.000 2.370 9 S HA -0.157 4.297 4.470 -0.026 0.000 0.226 9 S C 2.151 176.560 174.600 -0.317 0.000 1.033 9 S CA 1.388 59.407 58.200 -0.302 0.000 1.011 9 S CB -0.410 62.575 63.200 -0.357 0.000 0.852 9 S HN 0.599 nan 8.310 nan 0.000 0.457 10 H N 0.371 119.369 119.070 -0.119 0.000 2.436 10 H HA 0.121 4.673 4.556 -0.006 0.000 0.294 10 H C 2.229 177.497 175.328 -0.099 0.000 1.048 10 H CA 1.090 57.085 56.048 -0.089 0.000 1.353 10 H CB -0.292 29.434 29.762 -0.060 0.000 1.414 10 H HN 0.346 nan 8.280 nan 0.000 0.536 11 L N 0.960 122.183 121.223 -0.000 0.000 2.012 11 L HA -0.179 4.146 4.340 -0.026 0.000 0.210 11 L C 2.799 179.571 176.870 -0.164 0.000 1.073 11 L CA 1.413 56.225 54.840 -0.046 0.000 0.748 11 L CB -0.363 41.700 42.059 0.008 0.000 0.891 11 L HN 0.174 nan 8.230 nan 0.000 0.431 12 V N -3.647 116.101 119.914 -0.276 0.000 2.594 12 V HA -0.171 3.934 4.120 -0.026 0.000 0.253 12 V C 2.222 178.202 176.094 -0.191 0.000 1.069 12 V CA 1.426 63.535 62.300 -0.319 0.000 1.082 12 V CB -0.564 31.059 31.823 -0.333 0.000 0.680 12 V HN 0.386 nan 8.190 nan 0.000 0.469 13 E N 1.112 121.235 120.200 -0.130 0.000 2.107 13 E HA 0.005 4.340 4.350 -0.026 0.000 0.191 13 E C 2.401 178.999 176.600 -0.002 0.000 0.982 13 E CA 1.494 57.870 56.400 -0.040 0.000 0.809 13 E CB -0.351 29.312 29.700 -0.062 0.000 0.756 13 E HN 0.714 nan 8.360 nan 0.000 0.459 14 A N 1.165 123.955 122.820 -0.051 0.000 1.898 14 A HA -0.103 4.201 4.320 -0.026 0.000 0.216 14 A C 2.351 179.862 177.584 -0.122 0.000 1.181 14 A CA 0.849 52.855 52.037 -0.051 0.000 0.620 14 A CB -0.644 18.332 19.000 -0.040 0.000 0.819 14 A HN 0.163 nan 8.150 nan 0.000 0.442 15 L N -2.025 119.036 121.223 -0.269 0.000 2.083 15 L HA -0.206 4.118 4.340 -0.026 0.000 0.209 15 L C 2.595 179.195 176.870 -0.449 0.000 1.083 15 L CA 1.793 56.322 54.840 -0.518 0.000 0.752 15 L CB -0.613 40.816 42.059 -1.049 0.000 0.899 15 L HN 0.610 nan 8.230 nan 0.000 0.433 16 Y N 0.485 120.567 120.300 -0.362 0.000 2.181 16 Y HA -0.280 4.252 4.550 -0.031 0.000 0.288 16 Y C 2.310 178.225 175.900 0.025 0.000 1.146 16 Y CA 1.626 59.759 58.100 0.054 0.000 1.164 16 Y CB -0.095 38.441 38.460 0.127 0.000 0.982 16 Y HN 0.072 nan 8.280 nan 0.000 0.515 17 L N 0.003 121.205 121.223 -0.035 0.000 2.044 17 L HA -0.069 4.256 4.340 -0.026 0.000 0.205 17 L C 2.503 179.302 176.870 -0.118 0.000 1.075 17 L CA 2.054 56.833 54.840 -0.103 0.000 0.747 17 L CB -1.183 40.872 42.059 -0.006 0.000 0.903 17 L HN 0.260 nan 8.230 nan 0.000 0.435 18 V N -3.159 116.701 119.914 -0.090 0.000 2.488 18 V HA -0.174 3.931 4.120 -0.026 0.000 0.246 18 V C 2.234 178.293 176.094 -0.058 0.000 1.046 18 V CA 1.618 63.878 62.300 -0.067 0.000 1.053 18 V CB -1.285 30.506 31.823 -0.055 0.000 0.679 18 V HN 0.535 nan 8.190 nan 0.000 0.458 19 C N 1.087 120.355 119.300 -0.053 0.000 2.468 19 C HA 0.412 4.856 4.460 -0.026 0.000 0.277 19 C C 2.343 177.328 174.990 -0.009 0.000 1.400 19 C CA 0.275 59.304 59.018 0.017 0.000 1.770 19 C CB -1.590 26.239 27.740 0.147 0.000 1.905 19 C HN 1.025 nan 8.230 nan 0.000 0.519 20 G N 2.177 110.911 108.800 -0.111 0.000 2.684 20 G HA2 -0.422 3.523 3.960 -0.026 0.000 0.332 20 G HA3 -0.422 3.523 3.960 -0.026 0.000 0.332 20 G C 0.900 175.751 174.900 -0.082 0.000 1.306 20 G CA 1.137 46.143 45.100 -0.157 0.000 1.002 20 G HN 0.628 nan 8.290 nan 0.000 0.545 21 E N 0.375 120.547 120.200 -0.047 0.000 2.160 21 E HA -0.164 4.171 4.350 -0.026 0.000 0.195 21 E C 2.436 179.044 176.600 0.013 0.000 0.991 21 E CA 1.447 57.838 56.400 -0.015 0.000 0.810 21 E CB -0.239 29.455 29.700 -0.010 0.000 0.742 21 E HN 0.625 nan 8.360 nan 0.000 0.466 22 R N 1.050 121.568 120.500 0.030 0.000 2.120 22 R HA 0.022 4.346 4.340 -0.026 0.000 0.234 22 R C 1.230 177.580 176.300 0.083 0.000 1.123 22 R CA 0.825 56.960 56.100 0.058 0.000 0.975 22 R CB -0.579 29.763 30.300 0.070 0.000 0.866 22 R HN 0.328 nan 8.270 nan 0.000 0.446 23 G N 0.023 108.890 108.800 0.111 0.000 2.760 23 G HA2 -0.162 3.783 3.960 -0.026 0.000 0.246 23 G HA3 -0.162 3.783 3.960 -0.026 0.000 0.246 23 G C -0.438 174.616 174.900 0.256 0.000 1.359 23 G CA -0.245 44.910 45.100 0.093 0.000 0.861 23 G HN 0.371 nan 8.290 nan 0.000 0.541 24 F N -3.743 116.245 119.950 0.062 0.000 2.770 24 F HA 0.768 5.286 4.527 -0.015 0.000 0.313 24 F C -1.409 174.438 175.800 0.077 0.000 1.154 24 F CA -2.054 56.022 58.000 0.127 0.000 0.923 24 F CB 0.748 39.823 39.000 0.125 0.000 1.301 24 F HN 0.617 nan 8.300 nan 0.000 0.449 25 F N 2.006 122.132 119.950 0.294 0.000 2.458 25 F HA 0.516 5.027 4.527 -0.027 0.000 0.336 25 F C -1.093 174.932 175.800 0.375 0.000 1.114 25 F CA -0.903 57.216 58.000 0.198 0.000 0.987 25 F CB 1.746 40.810 39.000 0.107 0.000 1.130 25 F HN 0.590 nan 8.300 nan 0.000 0.458 26 Y N 3.140 123.638 120.300 0.329 0.000 2.345 26 Y HA 0.497 5.031 4.550 -0.027 0.000 0.331 26 Y C -0.410 175.611 175.900 0.202 0.000 0.959 26 Y CA -0.956 57.317 58.100 0.288 0.000 1.204 26 Y CB 1.230 39.867 38.460 0.295 0.000 1.135 26 Y HN 0.566 nan 8.280 nan 0.000 0.477 27 T N 5.607 119.955 114.554 -0.342 0.000 2.963 27 T HA 0.317 4.652 4.350 -0.026 0.000 0.328 27 T C -1.896 172.554 174.700 -0.416 0.000 1.048 27 T CA -1.466 60.475 62.100 -0.266 0.000 1.033 27 T CB 1.336 70.178 68.868 -0.043 0.000 1.010 27 T HN 0.585 nan 8.240 nan 0.000 0.469 28 P HA 0.095 nan 4.420 nan 0.000 0.222 28 P C 0.243 177.476 177.300 -0.113 0.000 1.153 28 P CA 0.434 63.359 63.100 -0.291 0.000 0.798 28 P CB 0.558 32.173 31.700 -0.142 0.000 0.796 29 K N 0.000 120.352 120.400 -0.080 0.000 0.000 29 K HA 0.000 4.305 4.320 -0.026 0.000 0.000 29 K CA 0.000 56.265 56.287 -0.036 0.000 0.000 29 K CB 0.000 32.491 32.500 -0.014 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000