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 2w6j_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.964 176.094 -0.217 0.000 1.182 1 V CA 0.000 62.196 62.300 -0.173 0.000 1.235 1 V CB 0.000 31.720 31.823 -0.171 0.000 1.184 2 A N 2.164 124.743 122.820 -0.402 0.000 2.462 2 A HA 0.527 4.847 4.320 -0.000 0.000 0.243 2 A C 0.784 178.036 177.584 -0.554 0.000 1.076 2 A CA 0.591 52.307 52.037 -0.536 0.000 0.773 2 A CB -0.094 18.277 19.000 -1.048 0.000 1.010 2 A HN 1.724 nan 8.150 nan 0.000 0.493 3 Y N 0.935 121.081 120.300 -0.257 0.000 2.151 3 Y HA -0.285 4.264 4.550 -0.000 0.000 0.284 3 Y C 1.970 177.847 175.900 -0.038 0.000 1.166 3 Y CA 1.725 59.773 58.100 -0.087 0.000 1.163 3 Y CB -0.767 37.722 38.460 0.049 0.000 0.974 3 Y HN 0.777 nan 8.280 nan 0.000 0.511 4 W N 1.432 122.304 121.300 -0.714 0.000 2.374 4 W HA -0.003 4.657 4.660 0.000 0.000 0.288 4 W C 0.733 177.164 176.519 -0.147 0.000 1.218 4 W CA 0.652 57.759 57.345 -0.397 0.000 1.245 4 W CB -0.930 28.258 29.460 -0.454 0.000 1.126 4 W HN 0.082 nan 8.180 nan 0.000 0.545 5 R N 1.993 122.162 120.500 -0.552 0.000 3.235 5 R HA 0.117 4.457 4.340 -0.000 0.000 0.232 5 R C 0.612 176.778 176.300 -0.222 0.000 1.475 5 R CA 0.204 56.088 56.100 -0.360 0.000 1.405 5 R CB 0.315 30.247 30.300 -0.612 0.000 1.266 5 R HN 0.077 nan 8.270 nan 0.000 0.650 6 Q N 0.972 120.721 119.800 -0.084 0.000 2.035 6 Q HA 0.344 4.684 4.340 -0.000 0.000 0.158 6 Q C -0.949 175.051 176.000 -0.001 0.000 0.557 6 Q CA 0.330 56.109 55.803 -0.040 0.000 0.817 6 Q CB 0.737 29.468 28.738 -0.011 0.000 1.066 6 Q HN 0.440 nan 8.270 nan 0.000 0.353 7 A N 1.011 123.849 122.820 0.030 0.000 2.294 7 A HA 0.670 4.990 4.320 -0.000 0.000 0.316 7 A C 0.555 178.174 177.584 0.058 0.000 1.359 7 A CA 0.315 52.376 52.037 0.040 0.000 0.956 7 A CB -0.699 18.329 19.000 0.047 0.000 1.155 7 A HN 0.743 nan 8.150 nan 0.000 0.544 8 G N 0.739 109.571 108.800 0.053 0.000 2.645 8 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.246 8 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.246 8 G C -0.602 174.351 174.900 0.088 0.000 1.322 8 G CA 0.282 45.428 45.100 0.077 0.000 0.898 8 G HN 1.261 nan 8.290 nan 0.000 0.573 9 L N -0.816 120.515 121.223 0.179 0.000 2.341 9 L HA 0.762 5.102 4.340 -0.000 0.000 0.254 9 L C 0.766 177.835 176.870 0.332 0.000 1.040 9 L CA -0.161 54.812 54.840 0.222 0.000 0.837 9 L CB 1.901 44.099 42.059 0.230 0.000 1.425 9 L HN 0.964 nan 8.230 nan 0.000 0.414 10 S N -1.018 114.828 115.700 0.243 0.000 2.614 10 S HA 0.145 4.615 4.470 -0.000 0.000 0.265 10 S C 0.588 175.359 174.600 0.284 0.000 1.303 10 S CA 0.098 58.458 58.200 0.267 0.000 1.000 10 S CB 0.338 63.626 63.200 0.145 0.000 0.935 10 S HN 0.510 nan 8.310 nan 0.000 0.551 11 Y N 2.892 123.303 120.300 0.184 0.000 2.509 11 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 11 Y C 1.543 177.417 175.900 -0.044 0.000 1.133 11 Y CA 1.125 59.195 58.100 -0.051 0.000 1.283 11 Y CB -0.069 38.425 38.460 0.057 0.000 1.001 11 Y HN 0.614 nan 8.280 nan 0.000 0.555 12 I N 0.152 120.725 120.570 0.005 0.000 2.315 12 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 12 I C 2.383 178.417 176.117 -0.138 0.000 1.117 12 I CA 1.319 62.583 61.300 -0.060 0.000 1.404 12 I CB -1.086 36.925 38.000 0.019 0.000 1.071 12 I HN 0.193 nan 8.210 nan 0.000 0.419 13 R N 0.395 120.827 120.500 -0.113 0.000 2.115 13 R HA -0.198 4.142 4.340 -0.000 0.000 0.226 13 R C 2.414 178.565 176.300 -0.249 0.000 1.100 13 R CA 1.161 57.181 56.100 -0.133 0.000 0.980 13 R CB -0.877 29.387 30.300 -0.060 0.000 0.875 13 R HN 0.305 nan 8.270 nan 0.000 0.445 14 Y N 0.035 120.006 120.300 -0.548 0.000 2.070 14 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 14 Y C 2.559 178.092 175.900 -0.611 0.000 1.148 14 Y CA 2.381 60.020 58.100 -0.769 0.000 1.125 14 Y CB -0.773 36.897 38.460 -1.316 0.000 0.975 14 Y HN 0.193 nan 8.280 nan 0.000 0.492 15 S N -0.444 114.942 115.700 -0.523 0.000 2.382 15 S HA -0.293 4.177 4.470 -0.000 0.000 0.228 15 S C 2.108 176.532 174.600 -0.292 0.000 1.027 15 S CA 1.657 59.609 58.200 -0.414 0.000 0.991 15 S CB -0.560 62.406 63.200 -0.390 0.000 0.823 15 S HN 0.742 nan 8.310 nan 0.000 0.469 16 Q N -0.030 119.620 119.800 -0.250 0.000 2.084 16 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 16 Q C 2.045 177.934 176.000 -0.186 0.000 0.978 16 Q CA 1.782 57.480 55.803 -0.174 0.000 0.844 16 Q CB -0.201 28.459 28.738 -0.131 0.000 0.898 16 Q HN 0.679 nan 8.270 nan 0.000 0.426 17 I N -0.142 120.280 120.570 -0.247 0.000 2.252 17 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 17 I C 2.408 178.370 176.117 -0.259 0.000 1.102 17 I CA 0.608 61.765 61.300 -0.238 0.000 1.385 17 I CB -0.197 37.643 38.000 -0.267 0.000 1.064 17 I HN 0.363 nan 8.210 nan 0.000 0.414 18 C N 0.646 119.727 119.300 -0.364 0.000 2.446 18 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 18 C C 3.175 178.053 174.990 -0.187 0.000 1.275 18 C CA 0.839 59.667 59.018 -0.315 0.000 1.727 18 C CB -1.210 26.280 27.740 -0.416 0.000 2.010 18 C HN 0.584 nan 8.230 nan 0.000 0.486 19 A N 0.243 122.963 122.820 -0.167 0.000 1.933 19 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 19 A C 2.265 179.795 177.584 -0.089 0.000 1.175 19 A CA 1.799 53.772 52.037 -0.108 0.000 0.628 19 A CB -0.540 18.403 19.000 -0.095 0.000 0.814 19 A HN 0.660 nan 8.150 nan 0.000 0.444 20 K N -0.360 119.980 120.400 -0.100 0.000 2.155 20 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 20 K C 2.049 178.606 176.600 -0.072 0.000 1.052 20 K CA 0.976 57.216 56.287 -0.078 0.000 0.948 20 K CB -0.239 32.214 32.500 -0.079 0.000 0.728 20 K HN 0.374 nan 8.250 nan 0.000 0.448 21 A N 0.609 123.376 122.820 -0.088 0.000 2.015 21 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 21 A C 2.080 179.629 177.584 -0.059 0.000 1.163 21 A CA 1.034 53.026 52.037 -0.075 0.000 0.646 21 A CB -0.225 18.719 19.000 -0.093 0.000 0.806 21 A HN 0.147 nan 8.150 nan 0.000 0.448 22 V N -0.169 119.708 119.914 -0.061 0.000 2.407 22 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 22 V C 2.564 178.637 176.094 -0.036 0.000 1.041 22 V CA 1.950 64.223 62.300 -0.044 0.000 1.040 22 V CB -0.742 31.055 31.823 -0.043 0.000 0.671 22 V HN 0.524 nan 8.190 nan 0.000 0.455 23 R N 0.250 120.726 120.500 -0.039 0.000 2.081 23 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 23 R C 1.877 178.160 176.300 -0.028 0.000 1.131 23 R CA 1.667 57.749 56.100 -0.031 0.000 0.960 23 R CB -0.422 29.858 30.300 -0.033 0.000 0.856 23 R HN 0.473 nan 8.270 nan 0.000 0.436 24 D N 0.137 120.517 120.400 -0.032 0.000 2.371 24 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 24 D C 0.325 176.611 176.300 -0.024 0.000 0.986 24 D CA 0.602 54.585 54.000 -0.028 0.000 0.899 24 D CB 0.227 41.008 40.800 -0.032 0.000 0.902 24 D HN 0.247 nan 8.370 nan 0.000 0.530 25 A N 0.000 122.805 122.820 -0.025 0.000 0.000 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 25 A CA 0.000 52.025 52.037 -0.020 0.000 0.000 25 A CB 0.000 18.987 19.000 -0.021 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000