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 2e6x_1_C DATA FIRST_RESID 12 DATA SEQUENCE HLVWRXGRAE DEDVLVVRVG LASATPRFRE LPRLLNLPEA EXRRLVQEGR DATA SEQUENCE VRVEWVEE 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.210 175.328 -0.197 0.000 0.993 12 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 12 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 13 L N 2.667 123.772 121.223 -0.198 0.000 2.472 13 L HA 0.676 5.016 4.340 0.000 0.000 0.256 13 L C 0.231 176.633 176.870 -0.780 0.000 1.111 13 L CA -1.095 53.442 54.840 -0.506 0.000 0.800 13 L CB 1.467 43.064 42.059 -0.770 0.000 1.286 13 L HN 0.339 nan 8.230 nan 0.000 0.479 14 V N -0.278 119.034 119.914 -1.003 0.000 2.932 14 V HA 0.602 4.722 4.120 0.000 0.000 0.307 14 V C -2.074 173.477 176.094 -0.905 0.000 1.147 14 V CA -0.269 61.393 62.300 -1.063 0.000 0.951 14 V CB 2.043 33.412 31.823 -0.757 0.000 1.031 14 V HN 0.716 nan 8.190 nan 0.000 0.426 15 W N 5.465 126.699 121.300 -0.110 0.000 2.936 15 W HA 0.958 5.618 4.660 0.000 0.000 0.338 15 W C -0.450 176.055 176.519 -0.023 0.000 1.121 15 W CA -0.880 56.462 57.345 -0.005 0.000 1.209 15 W CB 1.149 30.622 29.460 0.022 0.000 1.420 15 W HN 0.496 nan 8.180 nan 0.000 0.516 19 R N -0.094 120.422 120.500 0.027 0.000 2.500 19 R HA 0.660 5.000 4.340 0.000 0.000 0.275 19 R C 0.568 176.881 176.300 0.021 0.000 1.051 19 R CA -0.017 56.096 56.100 0.022 0.000 1.088 19 R CB 1.234 31.544 30.300 0.017 0.000 1.063 19 R HN 0.821 nan 8.270 nan 0.000 0.511 20 A N 2.275 125.106 122.820 0.018 0.000 2.407 20 A HA 0.086 4.406 4.320 0.000 0.000 0.248 20 A C 0.770 178.362 177.584 0.013 0.000 1.082 20 A CA -0.154 51.892 52.037 0.016 0.000 0.785 20 A CB 0.420 19.428 19.000 0.013 0.000 1.020 20 A HN 0.956 nan 8.150 nan 0.000 0.489 21 E N 0.702 120.909 120.200 0.012 0.000 2.110 21 E HA -0.164 4.186 4.350 0.000 0.000 0.193 21 E C 0.453 177.058 176.600 0.008 0.000 0.988 21 E CA 1.528 57.934 56.400 0.010 0.000 0.804 21 E CB 0.092 29.797 29.700 0.009 0.000 0.745 21 E HN 0.725 nan 8.360 nan 0.000 0.458 22 D N 0.021 120.426 120.400 0.008 0.000 2.327 22 D HA 0.040 4.680 4.640 0.000 0.000 0.205 22 D C 0.089 176.393 176.300 0.007 0.000 0.989 22 D CA 0.638 54.642 54.000 0.006 0.000 0.873 22 D CB 0.359 41.163 40.800 0.005 0.000 0.955 22 D HN 0.214 nan 8.370 nan 0.000 0.515 23 E N 0.215 120.419 120.200 0.008 0.000 2.336 23 E HA 0.228 4.578 4.350 0.000 0.000 0.267 23 E C -1.134 175.471 176.600 0.009 0.000 0.906 23 E CA -0.712 55.693 56.400 0.008 0.000 0.781 23 E CB 1.764 31.470 29.700 0.008 0.000 1.261 23 E HN -0.280 nan 8.360 nan 0.000 0.436 24 D N 1.906 122.311 120.400 0.009 0.000 2.608 24 D HA 0.179 4.819 4.640 0.000 0.000 0.224 24 D C -1.521 174.785 176.300 0.011 0.000 1.123 24 D CA 0.045 54.051 54.000 0.009 0.000 1.030 24 D CB 0.224 41.028 40.800 0.008 0.000 1.093 24 D HN 0.166 nan 8.370 nan 0.000 0.497 25 V N 3.426 123.348 119.914 0.013 0.000 2.808 25 V HA 0.447 4.568 4.120 0.000 0.000 0.308 25 V C -1.487 174.618 176.094 0.018 0.000 1.099 25 V CA -1.164 61.145 62.300 0.015 0.000 0.920 25 V CB 1.885 33.717 31.823 0.015 0.000 1.014 25 V HN 0.233 nan 8.190 nan 0.000 0.425 26 L N 7.366 128.601 121.223 0.021 0.000 2.313 26 L HA 0.610 4.950 4.340 0.000 0.000 0.282 26 L C -0.528 176.362 176.870 0.032 0.000 1.092 26 L CA 0.518 55.374 54.840 0.026 0.000 0.831 26 L CB 1.228 43.302 42.059 0.025 0.000 1.159 26 L HN 0.542 nan 8.230 nan 0.000 0.442 27 V N 6.257 126.193 119.914 0.037 0.000 2.394 27 V HA 0.424 4.544 4.120 0.000 0.000 0.282 27 V C -0.208 175.923 176.094 0.061 0.000 1.031 27 V CA -0.660 61.665 62.300 0.042 0.000 0.881 27 V CB 1.598 33.441 31.823 0.035 0.000 0.982 27 V HN 0.528 nan 8.190 nan 0.000 0.451 28 V N 6.472 126.430 119.914 0.073 0.000 2.357 28 V HA 0.499 4.619 4.120 0.000 0.000 0.284 28 V C 0.131 176.297 176.094 0.120 0.000 1.018 28 V CA -0.671 61.693 62.300 0.107 0.000 0.841 28 V CB 1.384 33.272 31.823 0.108 0.000 0.991 28 V HN 0.821 nan 8.190 nan 0.000 0.437 29 R N 3.045 123.637 120.500 0.155 0.000 2.532 29 R HA 0.855 5.195 4.340 0.000 0.000 0.295 29 R C -1.060 175.386 176.300 0.243 0.000 0.968 29 R CA -0.598 55.572 56.100 0.116 0.000 0.916 29 R CB 2.392 32.718 30.300 0.043 0.000 1.124 29 R HN 0.496 nan 8.270 nan 0.000 0.463 30 V N 1.074 121.040 119.914 0.088 0.000 3.087 30 V HA 0.932 5.052 4.120 0.000 0.000 0.306 30 V C -0.934 174.853 176.094 -0.510 0.000 1.187 30 V CA -0.138 62.184 62.300 0.037 0.000 0.999 30 V CB 2.202 34.129 31.823 0.173 0.000 1.049 30 V HN 0.937 nan 8.190 nan 0.000 0.431 31 G N 3.294 111.690 108.800 -0.674 0.000 2.342 31 G HA2 0.413 4.373 3.960 0.000 0.000 0.297 31 G HA3 0.413 4.373 3.960 0.000 0.000 0.297 31 G C -1.682 172.862 174.900 -0.594 0.000 1.313 31 G CA -0.833 43.460 45.100 -1.344 0.000 0.830 31 G HN 0.906 nan 8.290 nan 0.000 0.506 32 L N 0.763 121.792 121.223 -0.322 0.000 2.464 32 L HA 0.398 4.738 4.340 0.000 0.000 0.264 32 L C 2.247 179.037 176.870 -0.133 0.000 1.199 32 L CA 0.006 54.784 54.840 -0.104 0.000 0.818 32 L CB 0.972 43.055 42.059 0.040 0.000 1.102 32 L HN 0.851 nan 8.230 nan 0.000 0.473 33 A N 1.225 123.968 122.820 -0.128 0.000 1.948 33 A HA -0.203 4.117 4.320 0.000 0.000 0.220 33 A C 2.274 179.789 177.584 -0.116 0.000 1.177 33 A CA 2.055 53.990 52.037 -0.170 0.000 0.636 33 A CB -0.784 18.120 19.000 -0.159 0.000 0.815 33 A HN 0.908 nan 8.150 nan 0.000 0.449 34 S N -0.251 115.415 115.700 -0.057 0.000 2.469 34 S HA 0.131 4.601 4.470 0.000 0.000 0.238 34 S C 1.721 176.315 174.600 -0.010 0.000 0.998 34 S CA 1.018 59.201 58.200 -0.028 0.000 0.957 34 S CB -0.441 62.759 63.200 -0.001 0.000 0.764 34 S HN 0.913 nan 8.310 nan 0.000 0.514 35 A N 1.305 124.126 122.820 0.002 0.000 2.238 35 A HA 0.195 4.515 4.320 0.000 0.000 0.208 35 A C 2.071 179.758 177.584 0.173 0.000 1.177 35 A CA 0.893 52.971 52.037 0.067 0.000 0.804 35 A CB -1.129 17.899 19.000 0.046 0.000 0.823 35 A HN 0.487 nan 8.150 nan 0.000 0.482 36 T N 1.651 116.219 114.554 0.022 0.000 2.649 36 T HA -0.150 4.200 4.350 0.000 0.000 0.268 36 T C -0.207 174.538 174.700 0.073 0.000 1.036 36 T CA 2.237 64.297 62.100 -0.066 0.000 1.157 36 T CB -1.189 67.557 68.868 -0.203 0.000 0.861 36 T HN 0.419 nan 8.240 nan 0.000 0.445 37 P HA -0.030 nan 4.420 nan 0.000 0.218 37 P C 1.531 178.879 177.300 0.080 0.000 1.148 37 P CA 0.871 63.998 63.100 0.045 0.000 0.822 37 P CB 0.004 31.715 31.700 0.018 0.000 0.784 38 R N -1.742 118.819 120.500 0.101 0.000 2.189 38 R HA -0.006 4.334 4.340 0.000 0.000 0.223 38 R C 2.040 178.363 176.300 0.038 0.000 1.092 38 R CA 0.958 57.084 56.100 0.042 0.000 0.989 38 R CB -1.441 28.846 30.300 -0.022 0.000 0.876 38 R HN 0.302 nan 8.270 nan 0.000 0.457 39 F N 1.167 121.073 119.950 -0.075 0.000 2.134 39 F HA -0.088 4.439 4.527 0.000 0.000 0.299 39 F C 2.462 178.235 175.800 -0.044 0.000 1.097 39 F CA 1.236 59.195 58.000 -0.068 0.000 1.264 39 F CB -0.349 38.604 39.000 -0.078 0.000 1.001 39 F HN -0.071 nan 8.300 nan 0.000 0.479 40 R N 0.332 120.932 120.500 0.167 0.000 2.127 40 R HA -0.165 4.175 4.340 0.000 0.000 0.238 40 R C 1.775 178.101 176.300 0.042 0.000 1.134 40 R CA 1.532 57.681 56.100 0.082 0.000 0.975 40 R CB -0.530 29.801 30.300 0.052 0.000 0.865 40 R HN 0.433 nan 8.270 nan 0.000 0.447 41 E N 0.157 120.373 120.200 0.026 0.000 2.418 41 E HA -0.066 4.284 4.350 0.000 0.000 0.197 41 E C -0.035 176.560 176.600 -0.009 0.000 1.026 41 E CA 0.184 56.586 56.400 0.004 0.000 0.862 41 E CB 0.138 29.834 29.700 -0.006 0.000 0.799 41 E HN 0.029 nan 8.360 nan 0.000 0.518 42 L N 1.278 122.492 121.223 -0.015 0.000 2.456 42 L HA 0.226 4.567 4.340 0.000 0.000 0.257 42 L C -1.975 174.891 176.870 -0.006 0.000 1.162 42 L CA -2.579 52.244 54.840 -0.029 0.000 0.808 42 L CB -0.563 41.455 42.059 -0.069 0.000 1.136 42 L HN -0.201 nan 8.230 nan 0.000 0.466 43 P HA 0.062 nan 4.420 nan 0.000 0.262 43 P C -0.339 176.968 177.300 0.012 0.000 1.182 43 P CA -0.101 63.000 63.100 0.002 0.000 0.761 43 P CB 0.291 31.991 31.700 -0.001 0.000 0.795 44 R N 3.479 123.988 120.500 0.016 0.000 2.484 44 R HA 0.124 4.464 4.340 0.000 0.000 0.293 44 R C -0.152 176.163 176.300 0.024 0.000 1.023 44 R CA -0.106 56.008 56.100 0.024 0.000 1.037 44 R CB -0.161 30.150 30.300 0.019 0.000 0.951 44 R HN 0.492 nan 8.270 nan 0.000 0.418 45 L N 5.734 126.977 121.223 0.034 0.000 2.375 45 L HA 0.305 4.645 4.340 0.000 0.000 0.271 45 L C 0.086 176.972 176.870 0.028 0.000 1.107 45 L CA -0.703 54.157 54.840 0.032 0.000 0.806 45 L CB 0.994 43.080 42.059 0.045 0.000 1.146 45 L HN 0.466 nan 8.230 nan 0.000 0.447 46 L N 1.859 123.096 121.223 0.023 0.000 2.350 46 L HA 0.297 4.637 4.340 0.000 0.000 0.275 46 L C 0.031 176.913 176.870 0.020 0.000 1.099 46 L CA -0.550 54.302 54.840 0.019 0.000 0.808 46 L CB 0.564 42.632 42.059 0.015 0.000 1.149 46 L HN 0.546 nan 8.230 nan 0.000 0.442 47 N N 1.752 120.463 118.700 0.017 0.000 2.444 47 N HA 0.562 5.302 4.740 0.000 0.000 0.255 47 N C -0.964 174.555 175.510 0.014 0.000 1.255 47 N CA 0.016 53.076 53.050 0.017 0.000 0.933 47 N CB 0.710 39.205 38.487 0.014 0.000 1.143 47 N HN 0.382 nan 8.380 nan 0.000 0.453 48 L N 1.172 122.402 121.223 0.013 0.000 2.424 48 L HA 0.555 4.895 4.340 0.000 0.000 0.258 48 L C -2.271 174.604 176.870 0.007 0.000 0.995 48 L CA -1.771 53.075 54.840 0.010 0.000 0.821 48 L CB 2.101 44.167 42.059 0.011 0.000 1.383 48 L HN 0.411 nan 8.230 nan 0.000 0.410 49 P HA 0.231 nan 4.420 nan 0.000 0.277 49 P C -0.007 177.295 177.300 0.002 0.000 1.240 49 P CA -0.472 62.630 63.100 0.003 0.000 0.798 49 P CB 0.980 32.682 31.700 0.003 0.000 0.979 50 E N 1.364 121.564 120.200 0.000 0.000 2.114 50 E HA -0.253 4.097 4.350 0.000 0.000 0.199 50 E C 1.990 178.590 176.600 -0.001 0.000 1.008 50 E CA 2.142 58.541 56.400 -0.002 0.000 0.810 50 E CB -0.699 28.998 29.700 -0.005 0.000 0.739 50 E HN 0.540 nan 8.360 nan 0.000 0.456 51 A N 0.708 123.528 122.820 -0.001 0.000 1.917 51 A HA -0.191 4.129 4.320 0.000 0.000 0.219 51 A C 1.469 179.054 177.584 0.001 0.000 1.182 51 A CA 1.228 53.265 52.037 -0.000 0.000 0.633 51 A CB -0.382 18.618 19.000 -0.000 0.000 0.819 51 A HN 0.177 nan 8.150 nan 0.000 0.448 55 R N 1.247 121.749 120.500 0.003 0.000 2.080 55 R HA 0.001 4.341 4.340 0.000 0.000 0.236 55 R C 1.999 178.302 176.300 0.005 0.000 1.137 55 R CA 2.182 58.285 56.100 0.004 0.000 0.943 55 R CB -0.357 29.945 30.300 0.004 0.000 0.846 55 R HN 0.284 nan 8.270 nan 0.000 0.431 56 L N -0.070 121.157 121.223 0.007 0.000 2.017 56 L HA -0.188 4.152 4.340 0.000 0.000 0.208 56 L C 2.448 179.324 176.870 0.009 0.000 1.073 56 L CA 1.118 55.964 54.840 0.009 0.000 0.745 56 L CB -0.486 41.580 42.059 0.011 0.000 0.894 56 L HN 0.121 nan 8.230 nan 0.000 0.432 57 V N -0.401 119.518 119.914 0.009 0.000 2.261 57 V HA -0.318 3.802 4.120 0.000 0.000 0.246 57 V C 2.435 178.533 176.094 0.007 0.000 1.047 57 V CA 1.814 64.120 62.300 0.009 0.000 1.015 57 V CB -0.632 31.195 31.823 0.006 0.000 0.642 57 V HN 0.501 nan 8.190 nan 0.000 0.446 58 Q N -0.469 119.334 119.800 0.005 0.000 2.291 58 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 58 Q C 1.967 177.970 176.000 0.005 0.000 0.976 58 Q CA 1.375 57.180 55.803 0.004 0.000 0.875 58 Q CB -0.127 28.612 28.738 0.002 0.000 0.927 58 Q HN 0.713 nan 8.270 nan 0.000 0.450 59 E N -0.881 119.322 120.200 0.006 0.000 2.478 59 E HA 0.052 4.402 4.350 0.000 0.000 0.194 59 E C 0.763 177.367 176.600 0.007 0.000 1.045 59 E CA 0.285 56.689 56.400 0.006 0.000 0.868 59 E CB 0.477 30.181 29.700 0.006 0.000 0.885 59 E HN 0.472 nan 8.360 nan 0.000 0.505 60 G N 2.387 111.193 108.800 0.009 0.000 2.143 60 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 60 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 60 G C 0.248 175.155 174.900 0.012 0.000 0.991 60 G CA -0.082 45.024 45.100 0.011 0.000 0.689 60 G HN 0.182 nan 8.290 nan 0.000 0.522 61 R N -0.053 120.454 120.500 0.012 0.000 4.071 61 R HA 0.496 4.836 4.340 0.000 0.000 0.220 61 R C -0.106 176.204 176.300 0.016 0.000 1.614 61 R CA 0.274 56.382 56.100 0.013 0.000 1.505 61 R CB 1.010 31.317 30.300 0.011 0.000 1.384 61 R HN 0.487 nan 8.270 nan 0.000 0.758 62 V N 0.882 120.808 119.914 0.019 0.000 2.971 62 V HA 0.621 4.741 4.120 0.000 0.000 0.309 62 V C -1.530 174.581 176.094 0.029 0.000 1.130 62 V CA -1.103 61.212 62.300 0.025 0.000 0.964 62 V CB 2.236 34.075 31.823 0.027 0.000 1.029 62 V HN 0.672 nan 8.190 nan 0.000 0.427 63 R N 4.221 124.741 120.500 0.033 0.000 2.575 63 R HA 0.857 5.197 4.340 0.000 0.000 0.293 63 R C -2.100 174.230 176.300 0.050 0.000 0.983 63 R CA -0.748 55.374 56.100 0.037 0.000 0.887 63 R CB 2.100 32.418 30.300 0.030 0.000 1.184 63 R HN 0.502 nan 8.270 nan 0.000 0.445 64 V N 3.114 123.065 119.914 0.062 0.000 2.394 64 V HA 0.337 4.458 4.120 0.000 0.000 0.282 64 V C -0.176 175.974 176.094 0.094 0.000 1.031 64 V CA -0.484 61.869 62.300 0.088 0.000 0.881 64 V CB 1.077 32.962 31.823 0.104 0.000 0.982 64 V HN 0.963 nan 8.190 nan 0.000 0.451 65 E N 5.108 125.362 120.200 0.090 0.000 2.248 65 E HA 0.338 4.688 4.350 0.000 0.000 0.267 65 E C -1.222 175.441 176.600 0.105 0.000 0.877 65 E CA -0.826 55.624 56.400 0.083 0.000 0.759 65 E CB 2.114 31.825 29.700 0.018 0.000 1.182 65 E HN 0.700 nan 8.360 nan 0.000 0.418 66 W N 4.967 126.245 121.300 -0.038 0.000 2.365 66 W HA 0.454 5.113 4.660 -0.000 0.000 0.316 66 W C -1.532 174.915 176.519 -0.120 0.000 1.164 66 W CA -0.654 56.663 57.345 -0.047 0.000 1.204 66 W CB 1.632 31.081 29.460 -0.018 0.000 1.213 66 W HN 0.389 nan 8.180 nan 0.000 0.539 67 V N 5.657 125.128 119.914 -0.738 0.000 2.483 67 V HA 0.130 4.250 4.120 0.000 0.000 0.295 67 V C 0.419 176.261 176.094 -0.420 0.000 1.035 67 V CA -0.059 61.878 62.300 -0.606 0.000 0.896 67 V CB 1.421 32.620 31.823 -1.040 0.000 0.986 67 V HN 0.742 nan 8.190 nan 0.000 0.447 68 E N 2.490 122.608 120.200 -0.137 0.000 3.573 68 E HA -0.169 4.181 4.350 0.000 0.000 0.322 68 E C 0.134 176.825 176.600 0.152 0.000 0.836 68 E CA 1.140 57.542 56.400 0.004 0.000 1.183 68 E CB -1.627 28.072 29.700 -0.001 0.000 1.595 68 E HN 0.915 nan 8.360 nan 0.000 0.408 69 E N 0.000 120.331 120.200 0.219 0.000 2.725 69 E HA 0.000 4.350 4.350 0.000 0.000 0.291 69 E CA 0.000 56.544 56.400 0.241 0.000 0.976 69 E CB 0.000 29.763 29.700 0.104 0.000 0.812 69 E HN 0.000 nan 8.360 nan 0.000 0.440