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_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVC 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 0.000 175.819 175.800 0.032 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.013 39.000 0.021 0.000 1.145 2 V N 0.727 120.321 119.914 -0.533 0.000 3.342 2 V HA 0.189 4.310 4.120 0.002 0.000 0.322 2 V C 1.646 177.560 176.094 -0.300 0.000 1.370 2 V CA 0.608 62.714 62.300 -0.324 0.000 1.170 2 V CB -0.399 31.284 31.823 -0.234 0.000 1.101 2 V HN 0.868 nan 8.190 nan 0.000 0.442 3 N N 1.824 120.313 118.700 -0.352 0.000 1.876 3 N HA -0.458 4.283 4.740 0.002 0.000 0.139 3 N C 1.784 177.294 175.510 0.001 0.000 0.592 3 N CA 3.171 56.205 53.050 -0.027 0.000 0.827 3 N CB -0.140 38.436 38.487 0.148 0.000 0.828 3 N HN 0.708 nan 8.380 nan 0.000 1.260 4 Q N -0.871 118.946 119.800 0.028 0.000 2.123 4 Q HA -0.113 4.228 4.340 0.002 0.000 0.199 4 Q C 2.019 178.051 176.000 0.053 0.000 0.966 4 Q CA 1.678 57.506 55.803 0.043 0.000 0.845 4 Q CB -0.218 28.549 28.738 0.049 0.000 0.907 4 Q HN 0.529 nan 8.270 nan 0.000 0.439 5 H N -0.317 118.723 119.070 -0.050 0.000 2.321 5 H HA -0.084 4.473 4.556 0.002 0.000 0.300 5 H C 1.581 176.886 175.328 -0.038 0.000 1.087 5 H CA 1.942 57.959 56.048 -0.050 0.000 1.319 5 H CB -0.134 29.584 29.762 -0.074 0.000 1.379 5 H HN 0.235 nan 8.280 nan 0.000 0.501 6 L N -0.878 120.279 121.223 -0.110 0.000 2.017 6 L HA -0.221 4.120 4.340 0.002 0.000 0.208 6 L C 3.009 179.909 176.870 0.049 0.000 1.073 6 L CA 1.238 56.026 54.840 -0.087 0.000 0.745 6 L CB -0.879 41.153 42.059 -0.046 0.000 0.894 6 L HN 0.478 nan 8.230 nan 0.000 0.432 7 C N 0.821 120.144 119.300 0.040 0.000 2.398 7 C HA -0.168 4.293 4.460 0.002 0.000 0.276 7 C C 2.926 177.952 174.990 0.061 0.000 1.222 7 C CA 1.193 60.245 59.018 0.058 0.000 1.746 7 C CB -1.338 26.415 27.740 0.021 0.000 2.039 7 C HN 0.662 nan 8.230 nan 0.000 0.470 8 G N -0.101 108.697 108.800 -0.002 0.000 2.432 8 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 8 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 8 G C 1.886 176.750 174.900 -0.060 0.000 1.135 8 G CA 1.521 46.606 45.100 -0.025 0.000 0.767 8 G HN 0.792 nan 8.290 nan 0.000 0.550 9 S N -0.242 115.379 115.700 -0.132 0.000 2.383 9 S HA -0.129 4.342 4.470 0.002 0.000 0.227 9 S C 2.033 176.532 174.600 -0.168 0.000 1.026 9 S CA 1.316 59.401 58.200 -0.193 0.000 0.981 9 S CB -0.689 62.336 63.200 -0.292 0.000 0.818 9 S HN 0.543 nan 8.310 nan 0.000 0.472 10 H N 1.136 120.164 119.070 -0.070 0.000 2.357 10 H HA 0.110 4.666 4.556 0.001 0.000 0.301 10 H C 2.267 177.585 175.328 -0.017 0.000 1.082 10 H CA 1.418 57.445 56.048 -0.035 0.000 1.342 10 H CB -0.371 29.375 29.762 -0.027 0.000 1.389 10 H HN 0.324 nan 8.280 nan 0.000 0.511 11 L N 1.085 122.371 121.223 0.106 0.000 1.990 11 L HA -0.203 4.138 4.340 0.002 0.000 0.213 11 L C 2.861 179.757 176.870 0.043 0.000 1.072 11 L CA 1.802 56.678 54.840 0.060 0.000 0.755 11 L CB -0.445 41.636 42.059 0.037 0.000 0.889 11 L HN 0.195 nan 8.230 nan 0.000 0.432 12 V N -3.022 116.903 119.914 0.017 0.000 2.392 12 V HA -0.259 3.862 4.120 0.002 0.000 0.249 12 V C 2.265 178.388 176.094 0.048 0.000 1.059 12 V CA 2.008 64.318 62.300 0.017 0.000 1.051 12 V CB -0.681 31.130 31.823 -0.019 0.000 0.658 12 V HN 0.370 nan 8.190 nan 0.000 0.455 13 E N 1.145 121.363 120.200 0.030 0.000 2.072 13 E HA 0.001 4.352 4.350 0.002 0.000 0.191 13 E C 2.247 178.918 176.600 0.119 0.000 0.985 13 E CA 1.714 58.154 56.400 0.067 0.000 0.801 13 E CB -0.701 29.002 29.700 0.005 0.000 0.750 13 E HN 0.690 nan 8.360 nan 0.000 0.452 14 A N 0.447 123.320 122.820 0.088 0.000 1.865 14 A HA -0.173 4.148 4.320 0.002 0.000 0.217 14 A C 2.267 179.891 177.584 0.066 0.000 1.191 14 A CA 1.533 53.615 52.037 0.074 0.000 0.623 14 A CB -0.876 18.160 19.000 0.061 0.000 0.826 14 A HN 0.306 nan 8.150 nan 0.000 0.444 15 L N -2.033 119.232 121.223 0.070 0.000 2.079 15 L HA -0.217 4.124 4.340 0.002 0.000 0.210 15 L C 2.603 179.522 176.870 0.082 0.000 1.081 15 L CA 1.836 56.712 54.840 0.060 0.000 0.752 15 L CB -0.725 41.367 42.059 0.055 0.000 0.896 15 L HN 0.610 nan 8.230 nan 0.000 0.433 16 Y N 0.976 121.273 120.300 -0.005 0.000 2.097 16 Y HA -0.270 4.281 4.550 0.000 0.000 0.282 16 Y C 2.346 178.244 175.900 -0.004 0.000 1.152 16 Y CA 1.625 59.721 58.100 -0.007 0.000 1.136 16 Y CB -0.350 38.103 38.460 -0.012 0.000 0.975 16 Y HN -0.022 nan 8.280 nan 0.000 0.498 17 L N -1.022 120.160 121.223 -0.069 0.000 2.083 17 L HA -0.216 4.125 4.340 0.002 0.000 0.209 17 L C 2.227 179.014 176.870 -0.140 0.000 1.083 17 L CA 1.192 55.940 54.840 -0.153 0.000 0.752 17 L CB -0.685 41.367 42.059 -0.012 0.000 0.899 17 L HN 0.129 nan 8.230 nan 0.000 0.433 18 V N -1.548 118.322 119.914 -0.074 0.000 3.129 18 V HA -0.059 4.062 4.120 0.002 0.000 0.259 18 V C 0.747 176.798 176.094 -0.072 0.000 1.116 18 V CA 0.455 62.720 62.300 -0.058 0.000 1.127 18 V CB -0.172 31.637 31.823 -0.022 0.000 0.742 18 V HN 0.463 nan 8.190 nan 0.000 0.474 19 C N 0.000 119.243 119.300 -0.094 0.000 2.653 19 C HA 0.000 4.461 4.460 0.002 0.000 0.325 19 C CA 0.000 58.973 59.018 -0.075 0.000 1.963 19 C CB 0.000 27.728 27.740 -0.020 0.000 2.134 19 C HN 0.000 nan 8.230 nan 0.000 0.568