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 2l35_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSTVSPGVLA GIVVGDLVLT VLIALAVYFL GR 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 S N 0.840 116.539 115.700 -0.000 0.000 2.453 2 S HA -0.073 4.396 4.470 -0.000 0.000 0.231 2 S C -0.574 174.026 174.600 -0.000 0.000 1.005 2 S CA 1.525 59.725 58.200 -0.000 0.000 0.949 2 S CB -0.036 63.164 63.200 -0.000 0.000 0.774 2 S HN 0.423 8.733 8.310 -0.000 0.000 0.510 3 T N -1.275 113.279 114.554 -0.000 0.000 1.190 3 T HA -0.154 4.196 4.350 -0.000 0.000 0.698 3 T C -0.443 174.257 174.700 -0.000 0.000 0.975 3 T CA 0.126 62.225 62.100 -0.000 0.000 3.698 3 T CB 0.383 69.251 68.868 -0.000 0.000 2.099 3 T HN -0.553 7.654 8.240 -0.000 0.032 0.381 4 V N 0.524 120.438 119.914 -0.000 0.000 2.407 4 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 4 V C 1.639 177.733 176.094 -0.000 0.000 1.041 4 V CA 1.502 63.801 62.300 -0.000 0.000 1.040 4 V CB 0.130 31.953 31.823 -0.000 0.000 0.671 4 V HN -0.024 8.166 8.190 -0.000 0.000 0.455 5 S N 2.350 118.050 115.700 0.000 0.000 2.393 5 S HA -0.218 4.252 4.470 0.000 0.000 0.235 5 S C -0.709 173.891 174.600 0.000 0.000 1.061 5 S CA 3.865 62.065 58.200 0.000 0.000 1.129 5 S CB -1.749 61.451 63.200 0.000 0.000 1.011 5 S HN 0.103 8.413 8.310 0.000 0.000 0.436 6 P HA -0.076 4.344 4.420 0.000 0.000 0.250 6 P C -0.660 176.640 177.300 -0.000 0.000 1.239 6 P CA 0.427 63.527 63.100 0.000 0.000 0.756 6 P CB -0.701 30.999 31.700 -0.000 0.000 1.013 7 G N -0.982 107.818 108.800 -0.000 0.000 2.797 7 G HA2 0.074 4.033 3.960 -0.000 0.000 0.211 7 G HA3 0.074 4.053 3.960 -0.000 -0.019 0.211 7 G C 1.113 176.013 174.900 -0.000 0.000 1.236 7 G CA 0.511 45.611 45.100 -0.000 0.000 0.833 7 G HN 0.262 8.284 8.290 -0.000 0.268 0.624 8 V N 2.483 122.397 119.914 -0.000 0.000 2.270 8 V HA -0.373 3.747 4.120 -0.000 0.000 0.245 8 V C 1.685 177.780 176.094 0.000 0.000 1.043 8 V CA 3.698 65.998 62.300 -0.000 0.000 1.014 8 V CB -0.342 31.481 31.823 -0.000 0.000 0.645 8 V HN -0.635 7.555 8.190 -0.000 0.000 0.447 9 L N -0.929 120.294 121.223 0.000 0.000 2.079 9 L HA -0.435 3.906 4.340 0.001 0.000 0.210 9 L C 2.107 178.977 176.870 0.000 0.000 1.081 9 L CA 2.858 57.698 54.840 0.000 0.000 0.752 9 L CB -1.615 40.444 42.059 0.001 0.000 0.896 9 L HN -0.743 7.487 8.230 0.000 0.000 0.433 10 A N -1.828 120.992 122.820 0.000 0.000 1.940 10 A HA -0.310 4.010 4.320 0.000 0.000 0.219 10 A C 2.198 179.782 177.584 -0.000 0.000 1.176 10 A CA 3.043 55.080 52.037 0.000 0.000 0.631 10 A CB -1.095 17.905 19.000 -0.000 0.000 0.814 10 A HN -0.433 7.633 8.150 0.000 0.084 0.446 11 G N -2.939 105.861 108.800 -0.000 0.000 2.432 11 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 11 G HA3 -0.250 3.723 3.960 -0.001 -0.013 0.219 11 G C 1.146 176.046 174.900 -0.000 0.000 1.135 11 G CA 1.944 47.044 45.100 -0.000 0.000 0.767 11 G HN -0.033 8.135 8.290 -0.000 0.122 0.550 12 I N 3.009 123.579 120.570 0.000 0.000 2.252 12 I HA -0.340 3.831 4.170 0.001 0.000 0.245 12 I C 1.780 177.897 176.117 0.001 0.000 1.102 12 I CA 1.404 62.704 61.300 0.001 0.000 1.385 12 I CB -0.773 37.228 38.000 0.001 0.000 1.064 12 I HN -0.624 7.437 8.210 0.000 0.149 0.414 13 V N -0.187 119.728 119.914 0.001 0.000 2.343 13 V HA -0.473 3.648 4.120 0.002 0.000 0.247 13 V C 1.809 177.904 176.094 0.001 0.000 1.051 13 V CA 4.434 66.735 62.300 0.001 0.000 1.036 13 V CB -0.195 31.628 31.823 0.001 0.000 0.654 13 V HN -0.520 7.671 8.190 0.001 0.000 0.451 14 V N 0.536 120.450 119.914 0.000 0.000 2.332 14 V HA -0.444 3.675 4.120 -0.000 0.000 0.248 14 V C 2.281 178.375 176.094 -0.000 0.000 1.055 14 V CA 4.023 66.323 62.300 -0.000 0.000 1.038 14 V CB -1.146 30.676 31.823 -0.001 0.000 0.651 14 V HN -0.335 7.781 8.190 0.000 0.075 0.450 15 G N -0.869 107.931 108.800 0.000 0.000 2.422 15 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.218 15 G HA3 -0.400 3.560 3.960 0.001 0.000 0.218 15 G C 0.809 175.710 174.900 0.002 0.000 1.146 15 G CA 2.281 47.381 45.100 0.000 0.000 0.769 15 G HN 0.256 8.463 8.290 0.000 0.083 0.547 16 D N 2.236 122.637 120.400 0.002 0.000 2.117 16 D HA -0.188 4.455 4.640 0.004 0.000 0.197 16 D C 2.084 178.386 176.300 0.004 0.000 0.987 16 D CA 2.775 56.777 54.000 0.004 0.000 0.829 16 D CB 0.084 40.886 40.800 0.004 0.000 0.961 16 D HN -0.216 8.056 8.370 0.002 0.099 0.460 17 L N 0.210 121.434 121.223 0.003 0.000 2.046 17 L HA -0.247 4.095 4.340 0.003 0.000 0.208 17 L C 1.651 178.523 176.870 0.002 0.000 1.077 17 L CA 2.583 57.424 54.840 0.002 0.000 0.747 17 L CB -0.334 41.725 42.059 0.001 0.000 0.896 17 L HN -0.411 7.727 8.230 0.002 0.093 0.432 18 V N -0.783 119.131 119.914 0.001 0.000 2.332 18 V HA -0.527 3.592 4.120 -0.002 0.000 0.248 18 V C 2.236 178.331 176.094 0.002 0.000 1.055 18 V CA 4.749 67.048 62.300 -0.000 0.000 1.038 18 V CB -0.718 31.103 31.823 -0.002 0.000 0.651 18 V HN -0.340 7.851 8.190 0.000 0.000 0.450 19 L N -2.042 119.184 121.223 0.004 0.000 2.141 19 L HA -0.362 3.981 4.340 0.006 0.000 0.209 19 L C 2.267 179.144 176.870 0.011 0.000 1.094 19 L CA 3.171 58.015 54.840 0.007 0.000 0.763 19 L CB -0.750 41.313 42.059 0.007 0.000 0.908 19 L HN 0.073 8.305 8.230 0.003 0.000 0.437 20 T N 2.701 117.261 114.554 0.010 0.000 2.674 20 T HA -0.431 3.928 4.350 0.015 0.000 0.265 20 T C 2.153 176.861 174.700 0.015 0.000 1.039 20 T CA 5.233 67.340 62.100 0.013 0.000 1.150 20 T CB -0.218 68.656 68.868 0.010 0.000 0.864 20 T HN -0.217 7.898 8.240 0.007 0.129 0.427 21 V N 1.962 121.882 119.914 0.009 0.000 2.379 21 V HA -0.450 3.675 4.120 0.010 0.000 0.245 21 V C 1.669 177.769 176.094 0.011 0.000 1.044 21 V CA 4.056 66.361 62.300 0.007 0.000 1.036 21 V CB -0.149 31.673 31.823 -0.001 0.000 0.664 21 V HN -0.417 7.777 8.190 0.006 0.000 0.453 22 L N 0.062 121.290 121.223 0.008 0.000 1.994 22 L HA -0.308 4.034 4.340 0.003 0.000 0.208 22 L C 1.729 178.614 176.870 0.024 0.000 1.071 22 L CA 3.414 58.260 54.840 0.008 0.000 0.745 22 L CB -0.265 41.795 42.059 0.002 0.000 0.892 22 L HN -0.040 8.194 8.230 0.006 0.000 0.431 23 I N -1.715 118.872 120.570 0.028 0.000 2.127 23 I HA -0.663 3.534 4.170 0.045 0.000 0.241 23 I C 1.590 177.742 176.117 0.059 0.000 1.075 23 I CA 4.236 65.561 61.300 0.041 0.000 1.334 23 I CB -0.572 37.449 38.000 0.034 0.000 1.040 23 I HN 0.032 8.142 8.210 0.021 0.113 0.405 24 A N -0.453 122.398 122.820 0.052 0.000 1.903 24 A HA -0.350 4.012 4.320 0.071 0.000 0.219 24 A C 1.910 179.555 177.584 0.102 0.000 1.191 24 A CA 3.172 55.249 52.037 0.067 0.000 0.638 24 A CB -0.893 18.136 19.000 0.048 0.000 0.823 24 A HN -0.398 7.775 8.150 0.039 0.000 0.451 25 L N -1.880 119.392 121.223 0.082 0.000 2.079 25 L HA -0.341 4.065 4.340 0.111 0.000 0.210 25 L C 1.491 178.472 176.870 0.186 0.000 1.081 25 L CA 2.853 57.756 54.840 0.106 0.000 0.752 25 L CB -0.714 41.371 42.059 0.044 0.000 0.896 25 L HN -0.186 8.075 8.230 0.053 0.000 0.433 26 A N -1.784 121.126 122.820 0.149 0.000 1.933 26 A HA -0.300 4.178 4.320 0.265 0.000 0.218 26 A C 2.219 179.943 177.584 0.233 0.000 1.175 26 A CA 2.974 55.135 52.037 0.207 0.000 0.628 26 A CB -1.190 17.891 19.000 0.135 0.000 0.814 26 A HN -0.617 7.478 8.150 0.100 0.116 0.444 27 V N -0.530 119.483 119.914 0.164 0.000 2.295 27 V HA -0.590 3.580 4.120 0.083 0.000 0.246 27 V C 1.434 177.602 176.094 0.125 0.000 1.049 27 V CA 4.521 66.892 62.300 0.118 0.000 1.024 27 V CB -0.185 31.695 31.823 0.095 0.000 0.648 27 V HN -0.243 7.906 8.190 0.143 0.127 0.447 28 Y N 0.750 121.096 120.300 0.077 0.000 2.181 28 Y HA -0.502 4.069 4.550 0.036 0.000 0.288 28 Y C 1.445 177.402 175.900 0.095 0.000 1.146 28 Y CA 3.492 61.633 58.100 0.068 0.000 1.164 28 Y CB 0.294 38.797 38.460 0.071 0.000 0.982 28 Y HN -0.546 7.920 8.280 0.309 0.000 0.515 29 F N -1.545 118.514 119.950 0.182 0.000 2.126 29 F HA -0.432 4.190 4.527 0.158 0.000 0.299 29 F C 1.780 177.575 175.800 -0.009 0.000 1.096 29 F CA 2.508 60.570 58.000 0.102 0.000 1.255 29 F CB 0.136 39.189 39.000 0.089 0.000 0.997 29 F HN -0.270 8.246 8.300 0.484 0.075 0.479 30 L N -1.717 119.354 121.223 -0.253 0.000 2.042 30 L HA -0.217 3.771 4.340 -0.587 0.000 0.210 30 L C 0.531 177.197 176.870 -0.339 0.000 1.076 30 L CA 0.861 55.483 54.840 -0.365 0.000 0.749 30 L CB 0.643 42.619 42.059 -0.139 0.000 0.893 30 L HN -0.519 7.733 8.230 0.037 0.000 0.432 31 G N -2.040 106.583 108.800 -0.295 0.000 2.778 31 G HA2 -0.405 3.313 3.960 -0.403 0.000 0.686 31 G HA3 -0.405 3.357 3.960 -0.330 0.000 0.686 31 G C -1.462 173.314 174.900 -0.208 0.000 1.309 31 G CA -0.458 44.452 45.100 -0.317 0.000 0.904 31 G HN -0.635 7.431 8.290 -0.247 0.075 0.593 32 R N 0.000 120.394 120.500 -0.177 0.000 0.000 32 R HA 0.000 4.280 4.340 -0.100 0.000 0.000 32 R CA 0.000 56.031 56.100 -0.116 0.000 0.000 32 R CB 0.000 30.246 30.300 -0.090 0.000 0.000 32 R HN 0.000 8.145 8.270 -0.209 0.000 0.000