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 2ws7_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFP 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 0.000 175.832 175.800 0.054 0.000 0.967 1 F CA 0.000 58.018 58.000 0.030 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 V N 0.833 120.889 119.914 0.237 0.000 2.237 2 V HA -0.251 3.913 4.120 0.073 0.000 0.245 2 V C 1.988 178.138 176.094 0.093 0.000 1.046 2 V CA 2.506 64.880 62.300 0.124 0.000 1.007 2 V CB -0.736 31.160 31.823 0.122 0.000 0.638 2 V HN 0.838 nan 8.190 nan 0.000 0.445 3 N N -0.284 118.528 118.700 0.187 0.000 2.223 3 N HA -0.237 4.547 4.740 0.073 0.000 0.185 3 N C 1.982 177.460 175.510 -0.054 0.000 1.016 3 N CA 1.607 54.732 53.050 0.125 0.000 0.863 3 N CB -0.141 38.491 38.487 0.243 0.000 0.983 3 N HN 0.615 nan 8.380 nan 0.000 0.429 4 Q N 0.153 119.687 119.800 -0.444 0.000 2.079 4 Q HA -0.201 4.183 4.340 0.073 0.000 0.200 4 Q C 1.989 177.836 176.000 -0.254 0.000 0.974 4 Q CA 1.415 56.902 55.803 -0.527 0.000 0.840 4 Q CB -0.056 27.985 28.738 -1.162 0.000 0.898 4 Q HN 0.474 nan 8.270 nan 0.000 0.430 5 H N -0.037 118.871 119.070 -0.271 0.000 2.321 5 H HA -0.100 4.495 4.556 0.066 0.000 0.300 5 H C 1.909 177.198 175.328 -0.065 0.000 1.087 5 H CA 1.907 57.872 56.048 -0.137 0.000 1.319 5 H CB -0.140 29.562 29.762 -0.100 0.000 1.379 5 H HN 0.214 nan 8.280 nan 0.000 0.501 6 L N -0.658 120.614 121.223 0.082 0.000 2.012 6 L HA -0.259 4.125 4.340 0.073 0.000 0.210 6 L C 2.983 179.917 176.870 0.106 0.000 1.073 6 L CA 1.287 56.189 54.840 0.103 0.000 0.748 6 L CB -0.798 41.346 42.059 0.141 0.000 0.891 6 L HN 0.511 nan 8.230 nan 0.000 0.431 7 C N 0.509 119.835 119.300 0.043 0.000 2.429 7 C HA -0.099 4.405 4.460 0.073 0.000 0.277 7 C C 2.915 177.910 174.990 0.008 0.000 1.262 7 C CA 0.981 60.025 59.018 0.042 0.000 1.733 7 C CB -1.274 26.458 27.740 -0.013 0.000 2.010 7 C HN 0.653 nan 8.230 nan 0.000 0.483 8 G N -0.542 108.204 108.800 -0.091 0.000 2.418 8 G HA2 -0.239 3.765 3.960 0.073 0.000 0.217 8 G HA3 -0.239 3.765 3.960 0.073 0.000 0.217 8 G C 1.897 176.714 174.900 -0.139 0.000 1.158 8 G CA 1.295 46.321 45.100 -0.122 0.000 0.771 8 G HN 0.642 nan 8.290 nan 0.000 0.545 9 S N 0.093 115.654 115.700 -0.233 0.000 2.380 9 S HA -0.246 4.268 4.470 0.073 0.000 0.229 9 S C 2.160 176.628 174.600 -0.220 0.000 1.043 9 S CA 1.888 59.934 58.200 -0.257 0.000 1.038 9 S CB -0.597 62.416 63.200 -0.311 0.000 0.872 9 S HN 0.607 nan 8.310 nan 0.000 0.456 10 H N 0.575 119.597 119.070 -0.079 0.000 2.428 10 H HA 0.100 4.699 4.556 0.071 0.000 0.296 10 H C 2.269 177.558 175.328 -0.064 0.000 1.062 10 H CA 1.328 57.343 56.048 -0.055 0.000 1.350 10 H CB -0.315 29.422 29.762 -0.042 0.000 1.403 10 H HN 0.375 nan 8.280 nan 0.000 0.533 11 L N 0.848 122.092 121.223 0.035 0.000 2.013 11 L HA -0.195 4.189 4.340 0.073 0.000 0.212 11 L C 2.892 179.705 176.870 -0.095 0.000 1.073 11 L CA 1.488 56.312 54.840 -0.028 0.000 0.753 11 L CB -0.474 41.568 42.059 -0.029 0.000 0.890 11 L HN 0.180 nan 8.230 nan 0.000 0.432 12 V N -2.258 117.612 119.914 -0.075 0.000 2.407 12 V HA -0.252 3.912 4.120 0.073 0.000 0.248 12 V C 2.290 178.299 176.094 -0.143 0.000 1.055 12 V CA 1.998 64.239 62.300 -0.097 0.000 1.049 12 V CB -0.798 31.106 31.823 0.135 0.000 0.662 12 V HN 0.658 nan 8.190 nan 0.000 0.455 13 E N 1.686 121.848 120.200 -0.062 0.000 2.072 13 E HA -0.193 4.201 4.350 0.073 0.000 0.191 13 E C 2.178 178.777 176.600 -0.001 0.000 0.985 13 E CA 1.645 58.044 56.400 -0.003 0.000 0.801 13 E CB -0.418 29.275 29.700 -0.012 0.000 0.750 13 E HN 0.660 nan 8.360 nan 0.000 0.452 14 A N 1.351 124.143 122.820 -0.046 0.000 1.883 14 A HA -0.169 4.195 4.320 0.073 0.000 0.217 14 A C 2.210 179.702 177.584 -0.155 0.000 1.186 14 A CA 1.383 53.380 52.037 -0.066 0.000 0.624 14 A CB -0.655 18.316 19.000 -0.048 0.000 0.822 14 A HN 0.339 nan 8.150 nan 0.000 0.444 15 L N -1.736 119.298 121.223 -0.315 0.000 2.083 15 L HA -0.148 4.236 4.340 0.073 0.000 0.209 15 L C 2.332 178.903 176.870 -0.498 0.000 1.083 15 L CA 1.870 56.390 54.840 -0.533 0.000 0.752 15 L CB -1.529 39.889 42.059 -1.070 0.000 0.899 15 L HN 0.610 nan 8.230 nan 0.000 0.433 16 Y N -0.297 119.671 120.300 -0.553 0.000 2.081 16 Y HA -0.296 4.298 4.550 0.073 0.000 0.280 16 Y C 2.487 178.349 175.900 -0.064 0.000 1.163 16 Y CA 1.760 59.766 58.100 -0.156 0.000 1.135 16 Y CB -0.455 38.006 38.460 0.001 0.000 0.970 16 Y HN 0.101 nan 8.280 nan 0.000 0.498 17 L N -1.264 119.868 121.223 -0.150 0.000 1.989 17 L HA -0.241 4.143 4.340 0.073 0.000 0.211 17 L C 2.458 179.231 176.870 -0.162 0.000 1.071 17 L CA 1.514 56.245 54.840 -0.180 0.000 0.749 17 L CB -0.669 41.350 42.059 -0.067 0.000 0.890 17 L HN 0.107 nan 8.230 nan 0.000 0.431 18 V N -1.686 118.153 119.914 -0.126 0.000 2.667 18 V HA -0.262 3.902 4.120 0.073 0.000 0.252 18 V C 2.025 178.070 176.094 -0.081 0.000 1.065 18 V CA 1.439 63.684 62.300 -0.092 0.000 1.083 18 V CB -0.094 31.683 31.823 -0.077 0.000 0.692 18 V HN 0.588 nan 8.190 nan 0.000 0.468 19 C N -0.125 119.122 119.300 -0.088 0.000 2.626 19 C HA 0.454 4.958 4.460 0.073 0.000 0.266 19 C C 1.907 176.876 174.990 -0.034 0.000 1.317 19 C CA -0.296 58.708 59.018 -0.023 0.000 1.716 19 C CB -1.588 26.195 27.740 0.071 0.000 1.819 19 C HN 0.740 nan 8.230 nan 0.000 0.578 20 G N 2.643 111.378 108.800 -0.109 0.000 2.602 20 G HA2 -0.405 3.599 3.960 0.073 0.000 0.317 20 G HA3 -0.405 3.599 3.960 0.073 0.000 0.317 20 G C 0.837 175.695 174.900 -0.069 0.000 1.327 20 G CA 1.338 46.366 45.100 -0.119 0.000 0.971 20 G HN 0.597 nan 8.290 nan 0.000 0.540 21 E N -0.109 120.065 120.200 -0.042 0.000 2.209 21 E HA -0.114 4.280 4.350 0.073 0.000 0.196 21 E C 2.330 178.932 176.600 0.003 0.000 0.993 21 E CA 1.704 58.096 56.400 -0.014 0.000 0.819 21 E CB -0.257 29.434 29.700 -0.014 0.000 0.745 21 E HN 0.651 nan 8.360 nan 0.000 0.477 22 R N 0.848 121.351 120.500 0.005 0.000 2.096 22 R HA -0.052 4.332 4.340 0.073 0.000 0.240 22 R C 0.961 177.283 176.300 0.037 0.000 1.139 22 R CA 1.736 57.845 56.100 0.016 0.000 0.952 22 R CB -0.581 29.731 30.300 0.020 0.000 0.854 22 R HN 0.365 nan 8.270 nan 0.000 0.436 23 G N -2.478 106.377 108.800 0.093 0.000 2.698 23 G HA2 -0.230 3.774 3.960 0.073 0.000 0.225 23 G HA3 -0.230 3.774 3.960 0.073 0.000 0.225 23 G C 0.044 175.113 174.900 0.280 0.000 1.345 23 G CA -0.079 45.117 45.100 0.160 0.000 0.871 23 G HN 0.541 nan 8.290 nan 0.000 0.540 24 F N -3.986 115.998 119.950 0.056 0.000 2.866 24 F HA 0.683 5.252 4.527 0.070 0.000 0.400 24 F C -0.257 175.671 175.800 0.213 0.000 0.898 24 F CA -0.485 57.576 58.000 0.101 0.000 1.010 24 F CB 0.473 39.541 39.000 0.114 0.000 1.168 24 F HN 0.970 nan 8.300 nan 0.000 0.575 25 F N 3.833 123.347 119.950 -0.727 0.000 2.670 25 F HA 0.623 5.200 4.527 0.083 0.000 0.332 25 F C -2.277 173.325 175.800 -0.331 0.000 1.179 25 F CA -1.831 55.935 58.000 -0.390 0.000 1.076 25 F CB 0.875 39.727 39.000 -0.248 0.000 1.322 25 F HN -0.052 nan 8.300 nan 0.000 0.515 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P CA 0.000 62.968 63.100 -0.220 0.000 0.800 26 P CB 0.000 31.498 31.700 -0.336 0.000 0.726