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 1w8p_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYFTP 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 0.000 175.837 175.800 0.062 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 V N 0.188 120.225 119.914 0.205 0.000 2.759 2 V HA -0.222 3.904 4.120 0.010 0.000 0.256 2 V C 2.183 178.414 176.094 0.228 0.000 1.080 2 V CA 1.686 64.120 62.300 0.223 0.000 1.101 2 V CB -0.532 31.389 31.823 0.163 0.000 0.698 2 V HN 0.794 nan 8.190 nan 0.000 0.477 3 N N 0.913 119.738 118.700 0.207 0.000 2.027 3 N HA -0.271 4.476 4.740 0.010 0.000 0.200 3 N C 1.976 177.566 175.510 0.134 0.000 1.042 3 N CA 2.222 55.360 53.050 0.147 0.000 0.871 3 N CB -0.285 38.281 38.487 0.131 0.000 1.063 3 N HN 0.583 nan 8.380 nan 0.000 0.438 4 Q N -1.438 118.456 119.800 0.158 0.000 2.245 4 Q HA -0.125 4.222 4.340 0.010 0.000 0.201 4 Q C 1.738 177.854 176.000 0.193 0.000 0.955 4 Q CA 0.782 56.666 55.803 0.134 0.000 0.870 4 Q CB -0.020 28.778 28.738 0.100 0.000 0.945 4 Q HN 0.507 nan 8.270 nan 0.000 0.461 5 H N 0.745 119.888 119.070 0.121 0.000 2.321 5 H HA -0.101 4.461 4.556 0.010 0.000 0.300 5 H C 1.763 177.149 175.328 0.096 0.000 1.087 5 H CA 1.681 57.794 56.048 0.107 0.000 1.319 5 H CB -0.222 29.596 29.762 0.094 0.000 1.379 5 H HN 0.128 nan 8.280 nan 0.000 0.501 6 L N -0.892 120.352 121.223 0.035 0.000 1.989 6 L HA -0.247 4.099 4.340 0.010 0.000 0.211 6 L C 3.027 179.972 176.870 0.125 0.000 1.071 6 L CA 1.412 56.263 54.840 0.018 0.000 0.749 6 L CB -1.057 41.060 42.059 0.096 0.000 0.890 6 L HN 0.457 nan 8.230 nan 0.000 0.431 7 C N 0.952 120.332 119.300 0.133 0.000 2.385 7 C HA -0.201 4.265 4.460 0.010 0.000 0.275 7 C C 2.913 177.980 174.990 0.128 0.000 1.207 7 C CA 1.227 60.329 59.018 0.139 0.000 1.760 7 C CB -1.392 26.393 27.740 0.075 0.000 2.051 7 C HN 0.681 nan 8.230 nan 0.000 0.467 8 G N -1.007 107.851 108.800 0.097 0.000 2.432 8 G HA2 -0.221 3.745 3.960 0.010 0.000 0.219 8 G HA3 -0.221 3.745 3.960 0.010 0.000 0.219 8 G C 1.916 176.811 174.900 -0.007 0.000 1.135 8 G CA 1.236 46.400 45.100 0.108 0.000 0.767 8 G HN 0.638 nan 8.290 nan 0.000 0.550 9 S N -0.022 115.625 115.700 -0.089 0.000 2.383 9 S HA -0.104 4.372 4.470 0.010 0.000 0.227 9 S C 2.148 176.611 174.600 -0.228 0.000 1.026 9 S CA 1.533 59.608 58.200 -0.208 0.000 0.981 9 S CB -0.334 62.682 63.200 -0.305 0.000 0.818 9 S HN 0.610 nan 8.310 nan 0.000 0.472 10 H N 0.629 119.649 119.070 -0.084 0.000 2.428 10 H HA 0.181 4.739 4.556 0.003 0.000 0.296 10 H C 2.066 177.342 175.328 -0.086 0.000 1.062 10 H CA 1.291 57.296 56.048 -0.072 0.000 1.350 10 H CB -0.173 29.561 29.762 -0.047 0.000 1.403 10 H HN 0.244 nan 8.280 nan 0.000 0.533 11 L N 0.804 122.042 121.223 0.024 0.000 2.017 11 L HA -0.168 4.178 4.340 0.010 0.000 0.208 11 L C 2.265 179.027 176.870 -0.181 0.000 1.073 11 L CA 1.469 56.286 54.840 -0.037 0.000 0.745 11 L CB -0.221 41.856 42.059 0.029 0.000 0.894 11 L HN 0.355 nan 8.230 nan 0.000 0.432 12 V N -3.259 116.479 119.914 -0.293 0.000 2.515 12 V HA -0.192 3.934 4.120 0.010 0.000 0.250 12 V C 2.320 178.227 176.094 -0.312 0.000 1.058 12 V CA 1.733 63.746 62.300 -0.480 0.000 1.064 12 V CB -0.638 30.843 31.823 -0.570 0.000 0.675 12 V HN 0.395 nan 8.190 nan 0.000 0.461 13 E N 1.918 122.011 120.200 -0.178 0.000 2.072 13 E HA -0.070 4.286 4.350 0.010 0.000 0.191 13 E C 2.140 178.728 176.600 -0.019 0.000 0.985 13 E CA 1.992 58.351 56.400 -0.069 0.000 0.801 13 E CB -0.751 28.909 29.700 -0.066 0.000 0.750 13 E HN 0.637 nan 8.360 nan 0.000 0.452 14 A N 0.686 123.466 122.820 -0.065 0.000 1.902 14 A HA -0.142 4.184 4.320 0.010 0.000 0.217 14 A C 2.412 179.921 177.584 -0.125 0.000 1.181 14 A CA 1.530 53.531 52.037 -0.060 0.000 0.623 14 A CB -0.834 18.137 19.000 -0.048 0.000 0.818 14 A HN 0.353 nan 8.150 nan 0.000 0.443 15 L N -2.115 118.940 121.223 -0.281 0.000 2.017 15 L HA -0.209 4.137 4.340 0.010 0.000 0.208 15 L C 2.615 179.279 176.870 -0.344 0.000 1.073 15 L CA 1.925 56.485 54.840 -0.467 0.000 0.745 15 L CB -0.653 40.789 42.059 -1.028 0.000 0.894 15 L HN 0.626 nan 8.230 nan 0.000 0.432 16 Y N 0.641 120.709 120.300 -0.388 0.000 2.165 16 Y HA -0.273 4.283 4.550 0.011 0.000 0.286 16 Y C 2.290 178.203 175.900 0.023 0.000 1.155 16 Y CA 1.578 59.692 58.100 0.024 0.000 1.164 16 Y CB -0.207 38.300 38.460 0.078 0.000 0.978 16 Y HN 0.018 nan 8.280 nan 0.000 0.513 17 L N -1.417 119.778 121.223 -0.046 0.000 2.027 17 L HA -0.192 4.155 4.340 0.010 0.000 0.206 17 L C 2.401 179.200 176.870 -0.118 0.000 1.074 17 L CA 1.106 55.872 54.840 -0.123 0.000 0.745 17 L CB -0.776 41.276 42.059 -0.010 0.000 0.898 17 L HN 0.101 nan 8.230 nan 0.000 0.433 18 V N -0.914 118.954 119.914 -0.077 0.000 2.358 18 V HA -0.288 3.838 4.120 0.010 0.000 0.246 18 V C 2.385 178.457 176.094 -0.037 0.000 1.047 18 V CA 1.727 63.997 62.300 -0.051 0.000 1.035 18 V CB -0.216 31.582 31.823 -0.041 0.000 0.658 18 V HN 0.566 nan 8.190 nan 0.000 0.452 19 C N -0.529 118.761 119.300 -0.017 0.000 2.495 19 C HA 0.384 4.850 4.460 0.010 0.000 0.275 19 C C 2.017 177.006 174.990 -0.002 0.000 1.392 19 C CA -0.072 58.974 59.018 0.045 0.000 1.766 19 C CB -1.358 26.495 27.740 0.188 0.000 1.933 19 C HN 0.795 nan 8.230 nan 0.000 0.519 20 G N 1.143 109.883 108.800 -0.101 0.000 2.652 20 G HA2 -0.436 3.530 3.960 0.010 0.000 0.318 20 G HA3 -0.436 3.530 3.960 0.010 0.000 0.318 20 G C 0.780 175.630 174.900 -0.084 0.000 1.295 20 G CA 1.085 46.093 45.100 -0.153 0.000 0.999 20 G HN 0.409 nan 8.290 nan 0.000 0.548 21 E N 0.575 120.744 120.200 -0.051 0.000 2.171 21 E HA -0.158 4.198 4.350 0.010 0.000 0.197 21 E C 2.756 179.361 176.600 0.009 0.000 0.997 21 E CA 1.829 58.219 56.400 -0.017 0.000 0.810 21 E CB -0.132 29.561 29.700 -0.012 0.000 0.738 21 E HN 0.546 nan 8.360 nan 0.000 0.467 22 R N -0.154 120.357 120.500 0.020 0.000 2.159 22 R HA -0.021 4.325 4.340 0.010 0.000 0.237 22 R C 1.418 177.752 176.300 0.057 0.000 1.131 22 R CA 0.615 56.739 56.100 0.039 0.000 0.982 22 R CB -0.980 29.350 30.300 0.050 0.000 0.868 22 R HN 0.227 nan 8.270 nan 0.000 0.453 23 G N 1.341 110.190 108.800 0.082 0.000 2.804 23 G HA2 -0.241 3.725 3.960 0.010 0.000 0.230 23 G HA3 -0.241 3.725 3.960 0.010 0.000 0.230 23 G C -0.250 174.770 174.900 0.200 0.000 1.386 23 G CA 0.024 45.162 45.100 0.064 0.000 0.875 23 G HN 0.446 nan 8.290 nan 0.000 0.557 24 F N -3.906 116.118 119.950 0.122 0.000 2.713 24 F HA 0.701 5.234 4.527 0.011 0.000 0.311 24 F C -0.985 174.959 175.800 0.240 0.000 1.141 24 F CA -1.921 56.176 58.000 0.163 0.000 0.939 24 F CB 1.254 40.340 39.000 0.145 0.000 1.325 24 F HN 0.724 nan 8.300 nan 0.000 0.453 25 Y N 2.335 122.859 120.300 0.374 0.000 2.404 25 Y HA 0.534 5.090 4.550 0.011 0.000 0.344 25 Y C -1.527 174.639 175.900 0.442 0.000 0.970 25 Y CA -1.705 56.553 58.100 0.264 0.000 1.180 25 Y CB 0.916 39.474 38.460 0.163 0.000 1.138 25 Y HN 0.596 nan 8.280 nan 0.000 0.510 26 F N 5.717 125.663 119.950 -0.007 0.000 2.453 26 F HA 0.304 4.837 4.527 0.010 0.000 0.358 26 F C -0.313 175.375 175.800 -0.187 0.000 1.129 26 F CA -0.780 57.236 58.000 0.026 0.000 1.200 26 F CB 0.640 39.799 39.000 0.266 0.000 1.431 26 F HN 0.459 nan 8.300 nan 0.000 0.503 27 T N 3.282 117.469 114.554 -0.613 0.000 3.253 27 T HA 0.479 4.835 4.350 0.010 0.000 0.391 27 T C -1.726 172.691 174.700 -0.472 0.000 1.527 27 T CA -1.448 60.336 62.100 -0.527 0.000 1.268 27 T CB -0.062 68.489 68.868 -0.529 0.000 1.126 27 T HN 0.247 nan 8.240 nan 0.000 0.620 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 28 P CB 0.000 31.484 31.700 -0.360 0.000 0.726