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 1aw8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 2.749 123.319 120.570 0.001 0.000 2.377 2 I HA 0.573 4.743 4.170 0.000 0.000 0.293 2 I C -0.121 175.996 176.117 0.001 0.000 0.987 2 I CA -0.413 60.887 61.300 0.001 0.000 1.185 2 I CB 1.478 39.479 38.000 0.001 0.000 1.341 2 I HN 0.767 nan 8.210 nan 0.000 0.455 3 R N 3.567 124.067 120.500 0.001 0.000 2.536 3 R HA 0.526 4.866 4.340 0.000 0.000 0.279 3 R C -0.485 175.815 176.300 0.002 0.000 1.001 3 R CA -0.612 55.489 56.100 0.001 0.000 1.027 3 R CB 1.310 31.610 30.300 0.001 0.000 1.096 3 R HN 0.471 nan 8.270 nan 0.000 0.502 4 T N 3.589 118.144 114.554 0.002 0.000 2.756 4 T HA 0.452 4.802 4.350 0.000 0.000 0.290 4 T C 0.137 174.838 174.700 0.002 0.000 0.985 4 T CA -0.509 61.592 62.100 0.002 0.000 0.955 4 T CB 0.625 69.494 68.868 0.002 0.000 0.930 4 T HN 0.162 nan 8.240 nan 0.000 0.451 5 M N 2.736 122.338 119.600 0.002 0.000 2.662 5 M HA 0.481 4.961 4.480 0.000 0.000 0.310 5 M C -0.429 175.873 176.300 0.003 0.000 1.204 5 M CA -1.404 53.897 55.300 0.002 0.000 0.891 5 M CB 1.661 34.262 32.600 0.001 0.000 1.732 5 M HN 0.424 nan 8.290 nan 0.000 0.467 6 L N 2.667 123.892 121.223 0.003 0.000 2.418 6 L HA 0.058 4.398 4.340 0.000 0.000 0.274 6 L C 1.276 178.149 176.870 0.004 0.000 1.135 6 L CA 0.716 55.559 54.840 0.005 0.000 0.870 6 L CB 0.321 42.383 42.059 0.005 0.000 1.154 6 L HN 0.740 nan 8.230 nan 0.000 0.462 7 Q N 3.980 123.783 119.800 0.005 0.000 2.061 7 Q HA 0.232 4.572 4.340 0.000 0.000 0.195 7 Q C 0.352 176.356 176.000 0.006 0.000 0.967 7 Q CA 1.111 56.916 55.803 0.005 0.000 0.829 7 Q CB 0.462 29.203 28.738 0.005 0.000 0.900 7 Q HN 0.865 nan 8.270 nan 0.000 0.450 8 G N 0.137 108.942 108.800 0.008 0.000 2.576 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.290 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.290 8 G C -1.865 173.045 174.900 0.017 0.000 1.442 8 G CA -0.425 44.681 45.100 0.011 0.000 0.792 8 G HN 0.176 nan 8.290 nan 0.000 0.491 9 K N -0.777 119.637 120.400 0.024 0.000 2.568 9 K HA 0.647 4.967 4.320 0.000 0.000 0.273 9 K C -1.629 174.999 176.600 0.048 0.000 0.951 9 K CA -1.037 55.271 56.287 0.036 0.000 0.854 9 K CB 1.798 34.329 32.500 0.052 0.000 1.424 9 K HN 0.388 nan 8.250 nan 0.000 0.427 10 L N 3.120 124.369 121.223 0.044 0.000 2.264 10 L HA 0.310 4.650 4.340 0.000 0.000 0.287 10 L C -0.618 176.287 176.870 0.058 0.000 1.039 10 L CA -0.940 53.926 54.840 0.043 0.000 0.829 10 L CB 0.555 42.623 42.059 0.014 0.000 1.211 10 L HN 0.698 nan 8.230 nan 0.000 0.427 11 H N 5.299 124.367 119.070 -0.004 0.000 2.782 11 H HA 0.254 4.810 4.556 0.000 0.000 0.285 11 H C -0.063 175.262 175.328 -0.004 0.000 1.093 11 H CA -0.111 55.934 56.048 -0.004 0.000 1.410 11 H CB 0.227 29.986 29.762 -0.004 0.000 1.439 11 H HN 0.439 nan 8.280 nan 0.000 0.469 12 R N 2.370 122.601 120.500 -0.449 0.000 3.201 12 R HA -0.132 4.208 4.340 0.000 0.000 0.254 12 R C -0.642 175.582 176.300 -0.128 0.000 0.978 12 R CA 0.617 56.530 56.100 -0.311 0.000 0.661 12 R CB -2.263 27.835 30.300 -0.338 0.000 1.170 12 R HN 0.401 nan 8.270 nan 0.000 0.430 13 V N -1.875 117.984 119.914 -0.091 0.000 2.863 13 V HA 0.504 4.624 4.120 0.000 0.000 0.307 13 V C 0.634 176.700 176.094 -0.048 0.000 1.061 13 V CA -0.726 61.545 62.300 -0.049 0.000 1.024 13 V CB 2.060 33.864 31.823 -0.032 0.000 1.049 13 V HN 0.267 nan 8.190 nan 0.000 0.471 14 K N 2.195 122.576 120.400 -0.032 0.000 2.185 14 K HA 0.553 4.873 4.320 0.000 0.000 0.269 14 K C -0.982 175.605 176.600 -0.021 0.000 0.987 14 K CA -0.679 55.591 56.287 -0.028 0.000 0.865 14 K CB 1.842 34.330 32.500 -0.020 0.000 1.090 14 K HN 0.679 nan 8.250 nan 0.000 0.450 15 V N 4.384 124.283 119.914 -0.024 0.000 2.479 15 V HA -0.031 4.089 4.120 0.000 0.000 0.281 15 V C 1.503 177.595 176.094 -0.004 0.000 1.031 15 V CA 0.351 62.639 62.300 -0.020 0.000 1.038 15 V CB 0.726 32.529 31.823 -0.033 0.000 0.981 15 V HN 1.059 nan 8.190 nan 0.000 0.478 16 T N 0.857 115.421 114.554 0.017 0.000 3.037 16 T HA 0.127 4.477 4.350 0.000 0.000 0.252 16 T C 0.401 175.164 174.700 0.105 0.000 1.073 16 T CA 0.413 62.539 62.100 0.043 0.000 1.091 16 T CB -0.020 68.870 68.868 0.037 0.000 0.935 16 T HN 0.733 nan 8.240 nan 0.000 0.488 17 H N -0.108 118.942 119.070 -0.033 0.000 3.079 17 H HA 0.644 5.200 4.556 0.000 0.000 0.356 17 H C -1.870 173.430 175.328 -0.046 0.000 1.221 17 H CA -0.370 55.658 56.048 -0.034 0.000 1.185 17 H CB 1.748 31.493 29.762 -0.028 0.000 1.882 17 H HN 0.313 nan 8.280 nan 0.000 0.543 18 A N 3.507 125.899 122.820 -0.712 0.000 2.353 18 A HA 0.462 4.782 4.320 0.000 0.000 0.299 18 A C -1.499 175.714 177.584 -0.618 0.000 1.089 18 A CA -0.579 51.168 52.037 -0.484 0.000 0.736 18 A CB 1.065 19.904 19.000 -0.268 0.000 1.195 18 A HN 0.679 nan 8.150 nan 0.000 0.447 19 D N 2.765 122.955 120.400 -0.349 0.000 2.420 19 D HA 0.310 4.950 4.640 0.000 0.000 0.255 19 D C 0.514 176.766 176.300 -0.079 0.000 1.185 19 D CA -0.436 53.469 54.000 -0.158 0.000 0.904 19 D CB 1.205 42.069 40.800 0.107 0.000 1.102 19 D HN 0.258 nan 8.370 nan 0.000 0.534 20 L N 3.657 124.774 121.223 -0.176 0.000 2.201 20 L HA 0.036 4.376 4.340 0.000 0.000 0.212 20 L C 1.100 177.942 176.870 -0.047 0.000 1.105 20 L CA 1.868 56.610 54.840 -0.164 0.000 0.775 20 L CB -0.350 41.536 42.059 -0.288 0.000 0.913 20 L HN 0.543 nan 8.230 nan 0.000 0.440 21 H N -2.826 116.290 119.070 0.077 0.000 2.524 21 H HA 0.030 4.586 4.556 0.000 0.000 0.280 21 H C -0.301 175.096 175.328 0.115 0.000 1.018 21 H CA -0.456 55.639 56.048 0.078 0.000 1.165 21 H CB -0.139 29.654 29.762 0.051 0.000 1.411 21 H HN 0.292 nan 8.280 nan 0.000 0.569 22 Y N 2.493 122.855 120.300 0.104 0.000 2.805 22 Y HA -0.115 4.435 4.550 0.000 0.000 0.331 22 Y C 0.408 176.346 175.900 0.062 0.000 1.241 22 Y CA 0.015 58.160 58.100 0.076 0.000 1.546 22 Y CB 0.317 38.810 38.460 0.054 0.000 1.248 22 Y HN 0.187 nan 8.280 nan 0.000 0.559 23 E N 5.214 125.114 120.200 -0.500 0.000 3.568 23 E HA 0.478 4.828 4.350 0.000 0.000 0.213 23 E C -0.607 175.622 176.600 -0.617 0.000 1.197 23 E CA -0.196 55.953 56.400 -0.419 0.000 1.126 23 E CB -0.120 29.476 29.700 -0.173 0.000 1.285 23 E HN 0.883 nan 8.360 nan 0.000 0.418 24 G N 0.000 108.182 108.800 -1.030 0.000 5.446 24 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G CA 0.000 44.760 45.100 -0.567 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925