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 1bnx_16_A DATA FIRST_RESID 2 DATA SEQUENCE RYPYYLSDIT DVIFIYFAAL SPAITFGGLL GEK 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 2 R HA 0.000 4.085 4.340 -0.425 0.000 0.208 2 R C 0.000 175.870 176.300 -0.717 0.000 0.893 2 R CA 0.000 55.895 56.100 -0.341 0.000 0.921 2 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 3 Y N 0.514 120.819 120.300 0.008 0.000 2.477 3 Y HA 0.140 4.722 4.550 0.053 0.000 0.332 3 Y C -2.120 173.841 175.900 0.102 0.000 1.151 3 Y CA -2.008 56.122 58.100 0.049 0.000 1.349 3 Y CB 0.564 39.036 38.460 0.019 0.000 1.108 3 Y HN -0.301 8.004 8.280 0.043 0.000 0.567 4 P HA -0.067 4.436 4.420 0.137 0.000 0.204 4 P C 0.949 178.376 177.300 0.212 0.000 1.215 4 P CA 0.816 64.022 63.100 0.176 0.000 0.908 4 P CB 0.659 32.446 31.700 0.144 0.000 0.738 5 Y N -1.304 119.071 120.300 0.124 0.000 2.373 5 Y HA -0.212 4.377 4.550 0.066 0.000 0.293 5 Y C 2.357 178.336 175.900 0.132 0.000 1.129 5 Y CA 1.827 59.986 58.100 0.098 0.000 1.226 5 Y CB -0.376 38.126 38.460 0.070 0.000 1.000 5 Y HN -0.229 8.262 8.280 0.352 0.000 0.549 6 Y N -0.076 120.353 120.300 0.216 0.000 2.333 6 Y HA -0.383 4.266 4.550 0.166 0.000 0.290 6 Y C 0.767 176.703 175.900 0.059 0.000 1.144 6 Y CA 2.498 60.705 58.100 0.178 0.000 1.228 6 Y CB -0.429 38.236 38.460 0.342 0.000 0.985 6 Y HN 0.138 8.678 8.280 0.481 0.028 0.542 7 L N -3.110 118.257 121.223 0.241 0.000 2.201 7 L HA -0.388 4.044 4.340 0.154 0.000 0.212 7 L C 1.041 177.874 176.870 -0.063 0.000 1.105 7 L CA 2.073 56.975 54.840 0.104 0.000 0.775 7 L CB -0.438 41.679 42.059 0.098 0.000 0.913 7 L HN -0.603 7.770 8.230 0.283 0.027 0.440 8 S N -1.783 113.812 115.700 -0.174 0.000 2.447 8 S HA -0.233 4.120 4.470 -0.196 0.000 0.233 8 S C 1.661 176.131 174.600 -0.217 0.000 1.006 8 S CA 2.459 60.503 58.200 -0.260 0.000 0.957 8 S CB -0.292 62.594 63.200 -0.523 0.000 0.773 8 S HN -0.344 7.720 8.310 -0.186 0.135 0.507 9 D N 2.354 122.606 120.400 -0.248 0.000 2.123 9 D HA -0.127 4.408 4.640 -0.175 0.000 0.200 9 D C 1.798 177.989 176.300 -0.181 0.000 0.976 9 D CA 3.154 57.009 54.000 -0.242 0.000 0.831 9 D CB 0.238 40.795 40.800 -0.406 0.000 0.974 9 D HN -0.756 7.306 8.370 -0.277 0.142 0.469 10 I N -1.686 118.779 120.570 -0.175 0.000 2.202 10 I HA -0.341 3.770 4.170 -0.098 0.000 0.242 10 I C 1.892 177.981 176.117 -0.047 0.000 1.091 10 I CA 2.440 63.685 61.300 -0.093 0.000 1.368 10 I CB -1.121 36.851 38.000 -0.047 0.000 1.058 10 I HN -0.767 7.317 8.210 -0.210 0.000 0.410 11 T N -0.776 113.756 114.554 -0.037 0.000 2.788 11 T HA -0.401 3.969 4.350 0.034 0.000 0.268 11 T C 2.116 176.842 174.700 0.045 0.000 1.044 11 T CA 4.162 66.267 62.100 0.008 0.000 1.139 11 T CB -0.822 68.039 68.868 -0.012 0.000 0.867 11 T HN -0.259 7.946 8.240 -0.058 0.000 0.454 12 D N 1.500 121.898 120.400 -0.004 0.000 2.178 12 D HA -0.150 4.516 4.640 0.043 0.000 0.202 12 D C 1.962 178.331 176.300 0.116 0.000 0.974 12 D CA 3.408 57.428 54.000 0.032 0.000 0.841 12 D CB -0.217 40.560 40.800 -0.037 0.000 0.953 12 D HN -0.617 7.626 8.370 -0.055 0.094 0.478 13 V N 0.286 120.235 119.914 0.059 0.000 2.427 13 V HA -0.376 3.816 4.120 0.119 0.000 0.248 13 V C 1.938 178.108 176.094 0.126 0.000 1.051 13 V CA 3.839 66.185 62.300 0.077 0.000 1.048 13 V CB -0.217 31.594 31.823 -0.020 0.000 0.666 13 V HN -0.472 7.607 8.190 0.004 0.114 0.456 14 I N -0.955 119.676 120.570 0.103 0.000 2.676 14 I HA -0.374 3.840 4.170 0.074 0.000 0.259 14 I C 1.703 177.992 176.117 0.287 0.000 1.194 14 I CA 1.565 62.956 61.300 0.153 0.000 1.473 14 I CB -1.507 36.577 38.000 0.140 0.000 1.096 14 I HN -0.574 7.576 8.210 0.075 0.105 0.443 15 F N 2.336 122.364 119.950 0.129 0.000 2.084 15 F HA -0.384 4.228 4.527 0.143 0.000 0.296 15 F C 1.805 177.692 175.800 0.145 0.000 1.111 15 F CA 4.758 62.834 58.000 0.126 0.000 1.224 15 F CB 0.353 39.393 39.000 0.066 0.000 0.991 15 F HN -0.715 7.655 8.300 0.358 0.145 0.471 16 I N -2.653 118.079 120.570 0.269 0.000 2.676 16 I HA -0.529 3.679 4.170 0.064 0.000 0.259 16 I C 1.543 177.706 176.117 0.078 0.000 1.194 16 I CA 3.357 64.740 61.300 0.138 0.000 1.473 16 I CB -0.412 37.689 38.000 0.168 0.000 1.096 16 I HN -0.685 7.743 8.210 0.362 0.000 0.443 17 Y N 0.706 120.999 120.300 -0.011 0.000 2.092 17 Y HA -0.458 4.041 4.550 -0.084 0.000 0.282 17 Y C 1.675 177.502 175.900 -0.122 0.000 1.126 17 Y CA 4.612 62.659 58.100 -0.088 0.000 1.111 17 Y CB 0.108 38.490 38.460 -0.131 0.000 0.987 17 Y HN -0.706 7.648 8.280 0.331 0.124 0.489 18 F N -2.479 117.518 119.950 0.078 0.000 2.333 18 F HA -0.417 4.114 4.527 0.006 0.000 0.300 18 F C 1.969 177.698 175.800 -0.118 0.000 1.083 18 F CA 3.242 61.226 58.000 -0.028 0.000 1.395 18 F CB -0.506 38.464 39.000 -0.050 0.000 1.056 18 F HN -0.529 7.939 8.300 0.280 0.000 0.529 19 A N -0.626 122.191 122.820 -0.006 0.000 1.841 19 A HA -0.315 3.936 4.320 -0.114 0.000 0.214 19 A C 1.713 179.262 177.584 -0.058 0.000 1.195 19 A CA 2.520 54.496 52.037 -0.101 0.000 0.611 19 A CB -0.995 17.893 19.000 -0.187 0.000 0.835 19 A HN -0.591 7.415 8.150 -0.020 0.132 0.443 20 A N -1.019 121.753 122.820 -0.080 0.000 1.908 20 A HA -0.262 4.019 4.320 -0.064 0.000 0.218 20 A C 2.023 179.560 177.584 -0.078 0.000 1.181 20 A CA 2.701 54.685 52.037 -0.089 0.000 0.627 20 A CB -0.429 18.484 19.000 -0.145 0.000 0.818 20 A HN -0.590 7.505 8.150 -0.091 0.000 0.445 21 L N -4.142 117.023 121.223 -0.096 0.000 2.291 21 L HA -0.319 3.976 4.340 -0.074 0.000 0.214 21 L C 2.325 179.205 176.870 0.016 0.000 1.120 21 L CA 2.287 57.087 54.840 -0.065 0.000 0.799 21 L CB -0.499 41.488 42.059 -0.121 0.000 0.925 21 L HN -0.359 7.793 8.230 -0.129 0.000 0.446 22 S N -0.016 115.712 115.700 0.048 0.000 2.359 22 S HA -0.224 4.310 4.470 0.106 0.000 0.222 22 S C -0.707 173.917 174.600 0.041 0.000 1.038 22 S CA 5.568 63.807 58.200 0.064 0.000 1.051 22 S CB -2.320 60.899 63.200 0.032 0.000 0.944 22 S HN -0.387 7.792 8.310 0.033 0.151 0.433 23 P HA -0.050 4.393 4.420 0.039 0.000 0.213 23 P C 0.754 178.087 177.300 0.054 0.000 1.170 23 P CA 1.984 65.103 63.100 0.032 0.000 0.889 23 P CB -0.262 31.445 31.700 0.012 0.000 0.782 24 A N -3.311 119.530 122.820 0.034 0.000 2.042 24 A HA -0.294 4.069 4.320 0.070 0.000 0.222 24 A C 2.433 180.046 177.584 0.048 0.000 1.167 24 A CA 2.706 54.768 52.037 0.042 0.000 0.649 24 A CB -0.629 18.372 19.000 0.001 0.000 0.809 24 A HN -0.637 7.519 8.150 0.012 0.000 0.457 25 I N -5.065 115.529 120.570 0.040 0.000 2.867 25 I HA -0.303 3.876 4.170 0.014 0.000 0.265 25 I C 0.535 176.679 176.117 0.045 0.000 1.162 25 I CA 1.942 63.261 61.300 0.032 0.000 1.471 25 I CB 0.086 38.109 38.000 0.038 0.000 1.123 25 I HN -0.279 7.915 8.210 0.037 0.039 0.440 26 T N 0.049 114.645 114.554 0.070 0.000 2.652 26 T HA -0.308 4.078 4.350 0.060 0.000 0.267 26 T C 0.646 175.425 174.700 0.132 0.000 1.039 26 T CA 3.072 65.223 62.100 0.086 0.000 1.153 26 T CB -0.022 68.898 68.868 0.088 0.000 0.863 26 T HN -0.786 7.399 8.240 0.068 0.096 0.428 27 F N 0.027 119.975 119.950 -0.004 0.000 2.188 27 F HA -0.046 4.478 4.527 -0.004 0.000 0.289 27 F C 0.664 176.461 175.800 -0.005 0.000 1.082 27 F CA 0.877 58.874 58.000 -0.005 0.000 1.282 27 F CB 1.255 40.251 39.000 -0.007 0.000 1.060 27 F HN -0.659 7.791 8.300 0.251 0.000 0.493 28 G N -2.258 106.502 108.800 -0.067 0.000 2.456 28 G HA2 -0.143 3.768 3.960 -0.083 0.000 0.204 28 G HA3 -0.143 3.637 3.960 -0.301 0.000 0.204 28 G C -1.615 173.232 174.900 -0.088 0.000 1.193 28 G CA -0.275 44.726 45.100 -0.165 0.000 1.220 28 G HN -0.665 7.701 8.290 0.127 0.000 0.565 29 G N -0.823 107.887 108.800 -0.150 0.000 3.853 29 G HA2 -0.029 3.957 3.960 0.044 0.000 0.236 29 G HA3 -0.029 3.932 3.960 0.003 0.000 0.236 29 G C -1.002 173.866 174.900 -0.053 0.000 3.905 29 G CA -0.418 44.663 45.100 -0.032 0.000 0.533 29 G HN -0.056 8.091 8.290 -0.239 0.000 0.246 30 L N 0.846 122.013 121.223 -0.092 0.000 2.433 30 L HA 0.003 4.306 4.340 -0.062 0.000 0.275 30 L C 0.244 177.104 176.870 -0.018 0.000 1.128 30 L CA 0.383 55.185 54.840 -0.063 0.000 0.875 30 L CB 0.296 42.305 42.059 -0.084 0.000 1.171 30 L HN -0.150 7.983 8.230 -0.162 0.000 0.463 31 L N 5.191 126.406 121.223 -0.013 0.000 2.115 31 L HA 0.015 4.361 4.340 0.010 0.000 0.200 31 L C 0.607 177.477 176.870 -0.001 0.000 1.094 31 L CA 0.262 55.102 54.840 -0.000 0.000 0.769 31 L CB -0.192 41.866 42.059 -0.002 0.000 0.931 31 L HN 0.528 8.745 8.230 -0.021 0.000 0.455 32 G N -1.498 107.299 108.800 -0.006 0.000 2.572 32 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.261 32 G HA3 -0.139 3.817 3.960 -0.006 0.000 0.261 32 G C -0.823 174.073 174.900 -0.007 0.000 1.197 32 G CA 0.118 45.215 45.100 -0.005 0.000 0.870 32 G HN -0.719 7.565 8.290 -0.010 0.000 0.548 33 E N 0.280 120.478 120.200 -0.004 0.000 2.022 33 E HA 0.049 4.396 4.350 -0.005 0.000 0.190 33 E C 0.605 177.201 176.600 -0.008 0.000 0.973 33 E CA 1.474 57.871 56.400 -0.004 0.000 0.816 33 E CB 0.357 30.057 29.700 -0.000 0.000 0.781 33 E HN 0.224 8.582 8.360 -0.002 0.000 0.456 34 K N 0.000 120.396 120.400 -0.007 0.000 2.780 34 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 34 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 34 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 34 K HN 0.000 8.247 8.250 -0.005 0.000 0.543