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 1g7a_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.512 4.527 -0.025 0.000 0.279 1 F C 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 2 V N 2.379 122.087 119.914 -0.344 0.000 3.032 2 V HA -0.020 4.025 4.120 -0.125 0.000 0.307 2 V C -2.077 174.042 176.094 0.042 0.000 1.097 2 V CA -0.017 62.191 62.300 -0.154 0.000 1.191 2 V CB 0.580 32.264 31.823 -0.232 0.000 0.964 2 V HN 0.013 7.620 8.190 -0.971 0.000 0.494 3 N N 4.581 123.278 118.700 -0.006 0.000 2.746 3 N HA 0.186 4.943 4.740 0.028 0.000 0.250 3 N C -1.182 174.285 175.510 -0.071 0.000 1.146 3 N CA -0.147 52.898 53.050 -0.007 0.000 0.828 3 N CB -0.285 38.194 38.487 -0.014 0.000 1.158 3 N HN 0.143 8.499 8.380 -0.041 0.000 0.519 4 Q N 1.299 121.048 119.800 -0.085 0.000 2.630 4 Q HA 0.075 4.259 4.340 -0.260 0.000 0.295 4 Q C -1.590 174.312 176.000 -0.163 0.000 0.944 4 Q CA -0.941 54.768 55.803 -0.158 0.000 0.766 4 Q CB 1.852 30.546 28.738 -0.074 0.000 1.471 4 Q HN 0.070 8.320 8.270 -0.034 0.000 0.416 5 H N -0.628 118.446 119.070 0.007 0.000 2.790 5 H HA 0.006 4.577 4.556 0.026 0.000 0.358 5 H C -0.748 174.591 175.328 0.018 0.000 1.103 5 H CA 0.418 56.477 56.048 0.017 0.000 1.426 5 H CB 0.456 30.227 29.762 0.014 0.000 1.424 5 H HN 0.136 8.249 8.280 -0.280 0.000 0.599 6 L N 2.483 123.796 121.223 0.149 0.000 2.441 6 L HA 0.185 4.591 4.340 0.109 0.000 0.270 6 L C -1.218 175.726 176.870 0.124 0.000 0.973 6 L CA -0.582 54.327 54.840 0.115 0.000 0.842 6 L CB 2.048 44.159 42.059 0.088 0.000 1.239 6 L HN -0.041 8.280 8.230 0.153 0.000 0.406 7 C N 1.821 121.200 119.300 0.132 0.000 2.802 7 C HA 0.404 4.939 4.460 0.126 0.000 0.307 7 C C 0.171 175.211 174.990 0.082 0.000 1.222 7 C CA -1.224 57.864 59.018 0.117 0.000 1.580 7 C CB 3.445 31.249 27.740 0.107 0.000 2.119 7 C HN 0.636 8.958 8.230 0.155 0.000 0.479 8 G N 1.801 110.635 108.800 0.058 0.000 2.611 8 G HA2 -0.472 3.495 3.960 0.012 0.000 0.301 8 G HA3 -0.472 3.480 3.960 -0.013 0.000 0.301 8 G C 0.062 174.854 174.900 -0.179 0.000 1.233 8 G CA 1.505 46.586 45.100 -0.030 0.000 0.993 8 G HN 0.335 8.700 8.290 0.125 0.000 0.553 9 S N 2.921 118.494 115.700 -0.212 0.000 2.419 9 S HA -0.275 4.035 4.470 -0.267 0.000 0.233 9 S C 2.194 176.627 174.600 -0.278 0.000 1.016 9 S CA 2.718 60.748 58.200 -0.284 0.000 0.974 9 S CB -0.086 62.929 63.200 -0.309 0.000 0.786 9 S HN 0.223 8.425 8.310 -0.180 0.000 0.492 10 H N 1.750 120.773 119.070 -0.077 0.000 2.428 10 H HA -0.078 4.443 4.556 -0.058 0.000 0.296 10 H C 2.103 177.387 175.328 -0.073 0.000 1.062 10 H CA 2.760 58.772 56.048 -0.059 0.000 1.350 10 H CB -0.155 29.589 29.762 -0.030 0.000 1.403 10 H HN -0.389 7.723 8.280 -0.214 0.040 0.533 11 L N 0.168 121.397 121.223 0.009 0.000 2.056 11 L HA -0.184 4.157 4.340 0.001 0.000 0.207 11 L C 1.445 178.203 176.870 -0.188 0.000 1.078 11 L CA 2.699 57.509 54.840 -0.050 0.000 0.749 11 L CB -0.409 41.641 42.059 -0.015 0.000 0.901 11 L HN -0.563 7.460 8.230 -0.002 0.206 0.433 12 V N -0.668 119.064 119.914 -0.304 0.000 2.343 12 V HA -0.549 3.278 4.120 -0.488 0.000 0.247 12 V C 2.166 178.111 176.094 -0.247 0.000 1.051 12 V CA 4.881 66.967 62.300 -0.357 0.000 1.036 12 V CB -0.912 30.721 31.823 -0.315 0.000 0.654 12 V HN -0.353 7.644 8.190 -0.320 0.000 0.451 13 E N -0.077 120.047 120.200 -0.126 0.000 2.110 13 E HA -0.320 4.023 4.350 -0.011 0.000 0.193 13 E C 1.853 178.459 176.600 0.011 0.000 0.988 13 E CA 2.795 59.176 56.400 -0.032 0.000 0.804 13 E CB -0.626 29.071 29.700 -0.005 0.000 0.745 13 E HN -0.146 8.138 8.360 -0.128 0.000 0.458 14 A N -0.493 122.321 122.820 -0.011 0.000 1.902 14 A HA -0.219 4.189 4.320 0.146 0.000 0.217 14 A C 2.262 179.805 177.584 -0.068 0.000 1.181 14 A CA 3.077 55.146 52.037 0.053 0.000 0.623 14 A CB -0.779 18.285 19.000 0.107 0.000 0.818 14 A HN -0.392 7.745 8.150 -0.021 0.000 0.443 15 L N -1.832 119.212 121.223 -0.299 0.000 2.046 15 L HA -0.389 3.726 4.340 -0.375 0.000 0.208 15 L C 2.226 178.816 176.870 -0.466 0.000 1.077 15 L CA 3.020 57.523 54.840 -0.561 0.000 0.747 15 L CB -0.459 40.887 42.059 -1.190 0.000 0.896 15 L HN -0.121 7.910 8.230 -0.331 0.000 0.432 16 Y N 0.166 120.183 120.300 -0.471 0.000 2.128 16 Y HA -0.475 4.221 4.550 0.242 0.000 0.284 16 Y C 1.772 177.684 175.900 0.019 0.000 1.154 16 Y CA 3.767 61.855 58.100 -0.019 0.000 1.149 16 Y CB 0.058 38.567 38.460 0.081 0.000 0.976 16 Y HN -0.100 7.990 8.280 -0.316 0.000 0.505 17 L N -1.574 119.703 121.223 0.091 0.000 2.005 17 L HA -0.282 4.077 4.340 0.031 0.000 0.207 17 L C 1.555 178.413 176.870 -0.021 0.000 1.072 17 L CA 2.836 57.709 54.840 0.056 0.000 0.744 17 L CB -0.207 41.945 42.059 0.155 0.000 0.895 17 L HN -0.553 7.780 8.230 0.171 0.000 0.433 18 V N -2.419 117.469 119.914 -0.044 0.000 2.407 18 V HA -0.389 3.675 4.120 -0.093 0.000 0.248 18 V C 1.883 177.913 176.094 -0.106 0.000 1.055 18 V CA 3.284 65.516 62.300 -0.112 0.000 1.049 18 V CB -0.094 31.596 31.823 -0.221 0.000 0.662 18 V HN -0.145 8.027 8.190 -0.030 0.000 0.455 19 C N -4.307 114.935 119.300 -0.096 0.000 2.563 19 C HA 0.002 4.432 4.460 -0.050 0.000 0.268 19 C C 0.692 175.645 174.990 -0.060 0.000 1.365 19 C CA 1.164 60.154 59.018 -0.045 0.000 1.754 19 C CB -0.977 26.796 27.740 0.056 0.000 1.932 19 C HN 0.022 8.185 8.230 -0.112 0.000 0.536 20 G N 0.277 108.994 108.800 -0.138 0.000 2.594 20 G HA2 -0.447 3.371 3.960 -0.236 0.000 0.297 20 G HA3 -0.447 3.452 3.960 -0.101 0.000 0.297 20 G C -0.619 174.206 174.900 -0.126 0.000 1.273 20 G CA 1.245 46.250 45.100 -0.158 0.000 0.974 20 G HN -0.660 7.519 8.290 -0.184 0.000 0.552 21 E N 2.215 122.370 120.200 -0.075 0.000 2.333 21 E HA -0.307 4.012 4.350 -0.051 0.000 0.198 21 E C 1.267 177.855 176.600 -0.020 0.000 1.007 21 E CA 1.820 58.194 56.400 -0.044 0.000 0.845 21 E CB -0.572 29.113 29.700 -0.024 0.000 0.766 21 E HN 0.390 8.711 8.360 -0.064 0.000 0.507 22 R N -0.876 119.618 120.500 -0.010 0.000 2.115 22 R HA -0.184 4.166 4.340 0.016 0.000 0.230 22 R C 0.841 177.162 176.300 0.036 0.000 1.111 22 R CA 0.570 56.680 56.100 0.017 0.000 0.976 22 R CB 0.380 30.696 30.300 0.027 0.000 0.870 22 R HN -0.543 7.666 8.270 -0.021 0.048 0.445 23 G N -0.794 108.033 108.800 0.045 0.000 2.741 23 G HA2 -0.309 3.704 3.960 0.088 0.000 0.222 23 G HA3 -0.309 3.635 3.960 -0.027 0.000 0.222 23 G C -1.563 173.447 174.900 0.183 0.000 1.364 23 G CA -0.397 44.736 45.100 0.055 0.000 0.866 23 G HN -0.497 7.778 8.290 0.022 0.029 0.555 24 F N -5.168 114.816 119.950 0.056 0.000 2.877 24 F HA 0.285 4.799 4.527 -0.022 0.000 0.319 24 F C -1.945 173.932 175.800 0.128 0.000 1.174 24 F CA -1.302 56.702 58.000 0.007 0.000 0.903 24 F CB 0.982 39.932 39.000 -0.083 0.000 1.357 24 F HN -0.346 7.711 8.300 -0.404 0.000 0.472 25 F N -2.431 117.724 119.950 0.342 0.000 2.540 25 F HA 0.337 4.932 4.527 0.113 0.000 0.317 25 F C -2.144 173.916 175.800 0.435 0.000 1.104 25 F CA -2.291 55.851 58.000 0.237 0.000 0.913 25 F CB 2.092 41.155 39.000 0.106 0.000 1.170 25 F HN -0.364 7.698 8.300 -0.396 0.000 0.450 26 Y N 4.852 125.369 120.300 0.362 0.000 2.376 26 Y HA 0.263 4.919 4.550 0.178 0.000 0.326 26 Y C -0.930 175.104 175.900 0.224 0.000 0.970 26 Y CA -1.406 56.851 58.100 0.261 0.000 1.248 26 Y CB 0.586 39.219 38.460 0.288 0.000 1.117 26 Y HN 0.081 8.651 8.280 0.483 0.000 0.476 27 T N 7.823 122.263 114.554 -0.190 0.000 3.226 27 T HA 0.491 4.724 4.350 -0.195 0.000 0.378 27 T C -1.060 173.459 174.700 -0.303 0.000 1.380 27 T CA -3.985 58.009 62.100 -0.177 0.000 1.396 27 T CB 0.353 69.254 68.868 0.053 0.000 1.044 27 T HN 0.149 8.328 8.240 -0.101 0.000 0.586 28 P HA -0.161 4.071 4.420 -0.314 0.000 0.222 28 P C -1.539 175.681 177.300 -0.132 0.000 1.147 28 P CA 1.272 64.163 63.100 -0.348 0.000 0.790 28 P CB 0.061 31.549 31.700 -0.354 0.000 0.780 29 K N -1.585 118.755 120.400 -0.101 0.000 2.264 29 K HA 0.172 4.472 4.320 -0.033 0.000 0.277 29 K C -1.240 175.341 176.600 -0.030 0.000 1.067 29 K CA -0.464 55.796 56.287 -0.046 0.000 0.900 29 K CB -0.514 31.966 32.500 -0.033 0.000 1.124 29 K HN -0.482 7.614 8.250 -0.125 0.079 0.469 30 T N 0.000 114.544 114.554 -0.016 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.870 68.868 0.004 0.000 0.612 30 T HN 0.000 8.232 8.240 -0.014 0.000 0.658