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 2pxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK K 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.930 175.800 0.217 0.000 0.967 1 F CA 0.000 58.075 58.000 0.124 0.000 1.383 1 F CB 0.000 39.053 39.000 0.088 0.000 1.145 2 D N 3.650 123.920 120.400 -0.216 0.000 2.616 2 D HA 0.345 4.985 4.640 0.000 0.000 0.260 2 D C 0.790 176.878 176.300 -0.353 0.000 1.158 2 D CA -0.561 53.333 54.000 -0.177 0.000 1.085 2 D CB 0.629 41.364 40.800 -0.108 0.000 1.222 2 D HN 0.487 nan 8.370 nan 0.000 0.626 3 L N -0.164 120.773 121.223 -0.477 0.000 2.549 3 L HA -0.022 4.318 4.340 0.000 0.000 0.229 3 L C 1.594 178.369 176.870 -0.158 0.000 1.158 3 L CA 0.455 55.005 54.840 -0.483 0.000 0.842 3 L CB -0.512 41.203 42.059 -0.573 0.000 0.952 3 L HN 0.314 nan 8.230 nan 0.000 0.452 4 N N -0.314 118.303 118.700 -0.139 0.000 2.251 4 N HA -0.117 4.623 4.740 0.000 0.000 0.181 4 N C 1.208 176.702 175.510 -0.027 0.000 1.019 4 N CA 1.054 54.064 53.050 -0.067 0.000 0.862 4 N CB -0.003 38.453 38.487 -0.052 0.000 0.992 4 N HN 0.332 nan 8.380 nan 0.000 0.429 5 D N 0.900 121.273 120.400 -0.045 0.000 2.097 5 D HA -0.134 4.506 4.640 0.000 0.000 0.197 5 D C 1.698 178.092 176.300 0.157 0.000 0.984 5 D CA 0.569 54.614 54.000 0.075 0.000 0.826 5 D CB -0.493 40.401 40.800 0.156 0.000 0.973 5 D HN 0.136 nan 8.370 nan 0.000 0.460 6 F N 1.726 121.610 119.950 -0.110 0.000 2.250 6 F HA -0.174 4.353 4.527 0.000 0.000 0.301 6 F C 1.982 177.833 175.800 0.086 0.000 1.077 6 F CA 0.637 58.705 58.000 0.113 0.000 1.348 6 F CB -0.166 38.947 39.000 0.187 0.000 1.040 6 F HN -0.105 nan 8.300 nan 0.000 0.509 7 L N 0.548 121.734 121.223 -0.061 0.000 2.156 7 L HA -0.073 4.267 4.340 0.000 0.000 0.208 7 L C 2.102 178.896 176.870 -0.126 0.000 1.095 7 L CA 1.658 56.409 54.840 -0.149 0.000 0.770 7 L CB -0.944 41.077 42.059 -0.063 0.000 0.914 7 L HN 0.002 nan 8.230 nan 0.000 0.439 8 E N 0.188 120.359 120.200 -0.048 0.000 2.265 8 E HA -0.121 4.229 4.350 0.000 0.000 0.196 8 E C 0.724 177.299 176.600 -0.040 0.000 0.996 8 E CA 0.571 56.958 56.400 -0.021 0.000 0.832 8 E CB -0.200 29.519 29.700 0.031 0.000 0.756 8 E HN 0.688 nan 8.360 nan 0.000 0.491 24 V N 2.037 121.955 119.914 0.007 0.000 2.951 24 V HA 0.462 4.582 4.120 0.000 0.000 0.255 24 V C 2.965 179.065 176.094 0.010 0.000 1.088 24 V CA 2.502 64.810 62.300 0.012 0.000 1.109 24 V CB -0.739 31.095 31.823 0.019 0.000 0.724 24 V HN 1.201 nan 8.190 nan 0.000 0.471 25 L N -0.572 120.651 121.223 0.000 0.000 2.201 25 L HA 0.237 4.577 4.340 0.000 0.000 0.212 25 L C 2.760 179.620 176.870 -0.018 0.000 1.105 25 L CA 2.427 57.259 54.840 -0.014 0.000 0.775 25 L CB -1.674 40.370 42.059 -0.025 0.000 0.913 25 L HN 0.674 nan 8.230 nan 0.000 0.440 26 V N -0.101 119.806 119.914 -0.011 0.000 2.515 26 V HA 0.197 4.317 4.120 0.000 0.000 0.250 26 V C 2.172 178.262 176.094 -0.006 0.000 1.058 26 V CA 2.341 64.634 62.300 -0.011 0.000 1.064 26 V CB -1.243 30.576 31.823 -0.008 0.000 0.675 26 V HN 0.878 nan 8.190 nan 0.000 0.461 30 A N 1.844 124.660 122.820 -0.006 0.000 1.903 30 A HA -0.208 4.112 4.320 0.000 0.000 0.219 30 A C 2.141 179.724 177.584 -0.001 0.000 1.191 30 A CA 1.827 53.861 52.037 -0.004 0.000 0.638 30 A CB -0.759 18.241 19.000 -0.000 0.000 0.823 30 A HN 0.244 nan 8.150 nan 0.000 0.451 31 I N -0.420 120.155 120.570 0.007 0.000 2.142 31 I HA -0.270 3.900 4.170 0.000 0.000 0.240 31 I C 2.370 178.487 176.117 -0.000 0.000 1.078 31 I CA 1.606 62.912 61.300 0.009 0.000 1.343 31 I CB -0.308 37.707 38.000 0.025 0.000 1.046 31 I HN 0.338 nan 8.210 nan 0.000 0.405 32 I N 0.599 121.171 120.570 0.004 0.000 2.286 32 I HA -0.294 3.876 4.170 0.000 0.000 0.248 32 I C 1.832 177.935 176.117 -0.024 0.000 1.115 32 I CA 1.145 62.438 61.300 -0.013 0.000 1.392 32 I CB -0.635 37.364 38.000 -0.002 0.000 1.065 32 I HN 0.309 nan 8.210 nan 0.000 0.418 33 N N 0.649 119.338 118.700 -0.019 0.000 2.585 33 N HA -0.064 4.676 4.740 0.000 0.000 0.188 33 N C 0.803 176.302 175.510 -0.019 0.000 1.102 33 N CA 0.466 53.504 53.050 -0.020 0.000 0.920 33 N CB -0.030 38.447 38.487 -0.017 0.000 0.963 33 N HN 0.219 nan 8.380 nan 0.000 0.447 39 E N 1.762 121.929 120.200 -0.056 0.000 2.072 39 E HA -0.072 4.278 4.350 0.000 0.000 0.191 39 E C 1.700 178.231 176.600 -0.115 0.000 0.985 39 E CA 1.038 57.394 56.400 -0.074 0.000 0.801 39 E CB 0.072 29.732 29.700 -0.067 0.000 0.750 39 E HN 0.165 nan 8.360 nan 0.000 0.452 40 R N 0.274 120.706 120.500 -0.113 0.000 2.148 40 R HA -0.031 4.309 4.340 0.000 0.000 0.227 40 R C 2.155 178.356 176.300 -0.165 0.000 1.103 40 R CA 1.012 57.018 56.100 -0.156 0.000 0.983 40 R CB -0.082 30.149 30.300 -0.114 0.000 0.874 40 R HN 0.090 nan 8.270 nan 0.000 0.451 41 A N 0.874 123.630 122.820 -0.105 0.000 1.943 41 A HA -0.017 4.303 4.320 0.000 0.000 0.213 41 A C 1.258 178.806 177.584 -0.060 0.000 1.181 41 A CA 0.632 52.624 52.037 -0.075 0.000 0.653 41 A CB 0.242 19.216 19.000 -0.044 0.000 0.833 41 A HN 0.073 nan 8.150 nan 0.000 0.451 42 K N -0.006 120.359 120.400 -0.059 0.000 2.762 42 K HA 0.322 4.642 4.320 0.000 0.000 0.180 42 K C -2.404 174.167 176.600 -0.048 0.000 1.067 42 K CA -1.816 54.451 56.287 -0.033 0.000 0.973 42 K CB 0.958 33.448 32.500 -0.018 0.000 1.290 42 K HN -0.014 nan 8.250 nan 0.000 0.604 43 P HA -0.276 nan 4.420 nan 0.000 0.218 43 P C 0.869 178.150 177.300 -0.033 0.000 1.150 43 P CA 1.284 64.322 63.100 -0.104 0.000 0.841 43 P CB 0.199 31.800 31.700 -0.166 0.000 0.784 44 E N 0.644 120.847 120.200 0.005 0.000 2.333 44 E HA -0.172 4.178 4.350 0.000 0.000 0.198 44 E C 1.775 178.374 176.600 -0.001 0.000 1.007 44 E CA 1.065 57.472 56.400 0.013 0.000 0.845 44 E CB -1.209 28.505 29.700 0.023 0.000 0.766 44 E HN 0.434 nan 8.360 nan 0.000 0.507 45 I N -1.379 119.184 120.570 -0.012 0.000 3.111 45 I HA 0.101 4.271 4.170 0.000 0.000 0.272 45 I C 1.095 177.202 176.117 -0.017 0.000 1.268 45 I CA 0.028 61.321 61.300 -0.013 0.000 1.467 45 I CB -0.246 37.744 38.000 -0.017 0.000 1.087 45 I HN -0.176 nan 8.210 nan 0.000 0.467 46 I N 3.963 124.519 120.570 -0.023 0.000 2.357 46 I HA 0.105 4.275 4.170 0.000 0.000 0.300 46 I C 0.450 176.559 176.117 -0.014 0.000 1.159 46 I CA 0.213 61.499 61.300 -0.024 0.000 1.339 46 I CB -0.274 37.704 38.000 -0.038 0.000 1.458 46 I HN 0.226 nan 8.210 nan 0.000 0.577 47 K N 3.801 124.195 120.400 -0.010 0.000 2.580 47 K HA 0.417 4.737 4.320 0.000 0.000 0.287 47 K C 1.426 178.023 176.600 -0.006 0.000 1.005 47 K CA -0.236 56.047 56.287 -0.006 0.000 1.200 47 K CB -0.165 32.333 32.500 -0.004 0.000 1.568 47 K HN 0.433 nan 8.250 nan 0.000 0.685 48 G N 0.529 109.327 108.800 -0.004 0.000 2.459 48 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 48 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 48 G C 1.702 176.600 174.900 -0.004 0.000 1.183 48 G CA 1.538 46.636 45.100 -0.003 0.000 0.776 48 G HN 0.482 nan 8.290 nan 0.000 0.552 49 S N 0.137 115.834 115.700 -0.005 0.000 2.359 49 S HA -0.134 4.336 4.470 0.000 0.000 0.224 49 S C 2.536 177.132 174.600 -0.007 0.000 1.035 49 S CA 1.694 59.891 58.200 -0.005 0.000 1.018 49 S CB -0.215 62.981 63.200 -0.006 0.000 0.876 49 S HN 0.445 nan 8.310 nan 0.000 0.448 50 R N 0.619 121.113 120.500 -0.010 0.000 2.096 50 R HA 0.016 4.356 4.340 0.000 0.000 0.235 50 R C 2.541 178.834 176.300 -0.012 0.000 1.127 50 R CA 1.447 57.540 56.100 -0.013 0.000 0.968 50 R CB -0.204 30.086 30.300 -0.017 0.000 0.861 50 R HN 0.384 nan 8.270 nan 0.000 0.440 51 K N 0.250 120.644 120.400 -0.010 0.000 2.063 51 K HA -0.146 4.174 4.320 0.000 0.000 0.208 51 K C 2.177 178.774 176.600 -0.005 0.000 1.048 51 K CA 1.326 57.608 56.287 -0.008 0.000 0.928 51 K CB -0.091 32.406 32.500 -0.005 0.000 0.713 51 K HN 0.147 nan 8.250 nan 0.000 0.442 52 R N 0.464 120.961 120.500 -0.005 0.000 2.083 52 R HA -0.143 4.197 4.340 0.000 0.000 0.237 52 R C 2.473 178.770 176.300 -0.005 0.000 1.137 52 R CA 1.324 57.422 56.100 -0.003 0.000 0.951 52 R CB -0.352 29.946 30.300 -0.003 0.000 0.851 52 R HN 0.228 nan 8.270 nan 0.000 0.434 53 R N 1.068 121.564 120.500 -0.007 0.000 2.083 53 R HA -0.124 4.216 4.340 0.000 0.000 0.237 53 R C 2.280 178.575 176.300 -0.008 0.000 1.137 53 R CA 1.453 57.549 56.100 -0.007 0.000 0.951 53 R CB -0.261 30.034 30.300 -0.009 0.000 0.851 53 R HN 0.186 nan 8.270 nan 0.000 0.434 54 I N 0.707 121.272 120.570 -0.010 0.000 2.179 54 I HA -0.261 3.909 4.170 0.000 0.000 0.242 54 I C 2.650 178.764 176.117 -0.005 0.000 1.088 54 I CA 1.325 62.619 61.300 -0.010 0.000 1.357 54 I CB -0.459 37.533 38.000 -0.014 0.000 1.051 54 I HN 0.297 nan 8.210 nan 0.000 0.409 55 A N 0.862 123.680 122.820 -0.003 0.000 1.851 55 A HA -0.230 4.090 4.320 0.000 0.000 0.216 55 A C 2.539 180.123 177.584 0.000 0.000 1.195 55 A CA 2.209 54.246 52.037 0.001 0.000 0.622 55 A CB -1.098 17.904 19.000 0.002 0.000 0.831 55 A HN 0.440 nan 8.150 nan 0.000 0.444 56 A N -0.726 122.094 122.820 -0.001 0.000 1.933 56 A HA 0.119 4.439 4.320 0.000 0.000 0.218 56 A C 2.390 179.972 177.584 -0.002 0.000 1.175 56 A CA 1.935 53.971 52.037 -0.001 0.000 0.628 56 A CB -1.376 17.622 19.000 -0.002 0.000 0.814 56 A HN 0.828 nan 8.150 nan 0.000 0.444 57 G N -0.270 108.528 108.800 -0.004 0.000 2.432 57 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 57 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 57 G C 1.515 176.413 174.900 -0.004 0.000 1.135 57 G CA 1.498 46.595 45.100 -0.005 0.000 0.767 57 G HN 0.949 nan 8.290 nan 0.000 0.550 58 S N -0.317 115.382 115.700 -0.003 0.000 2.575 58 S HA 0.503 4.973 4.470 0.000 0.000 0.237 58 S C 1.166 175.766 174.600 0.001 0.000 0.975 58 S CA 0.504 58.703 58.200 -0.001 0.000 0.960 58 S CB 0.052 63.252 63.200 0.000 0.000 0.822 58 S HN 1.393 nan 8.310 nan 0.000 0.472 62 V N 2.182 122.100 119.914 0.007 0.000 2.278 62 V HA -0.391 3.729 4.120 0.000 0.000 0.251 62 V C 2.127 178.227 176.094 0.010 0.000 1.062 62 V CA 2.694 64.998 62.300 0.007 0.000 1.038 62 V CB -0.734 31.092 31.823 0.005 0.000 0.646 62 V HN 0.871 nan 8.190 nan 0.000 0.447 63 Q N -0.162 119.644 119.800 0.011 0.000 2.173 63 Q HA -0.306 4.034 4.340 0.000 0.000 0.208 63 Q C 1.742 177.753 176.000 0.018 0.000 0.989 63 Q CA 2.224 58.035 55.803 0.013 0.000 0.872 63 Q CB -0.750 27.995 28.738 0.012 0.000 0.909 63 Q HN 0.596 nan 8.270 nan 0.000 0.420 64 D N 0.964 121.375 120.400 0.019 0.000 2.097 64 D HA -0.103 4.537 4.640 0.000 0.000 0.195 64 D C 2.221 178.539 176.300 0.030 0.000 0.989 64 D CA 1.433 55.448 54.000 0.025 0.000 0.827 64 D CB -0.059 40.755 40.800 0.022 0.000 0.966 64 D HN 0.158 nan 8.370 nan 0.000 0.456 65 V N 2.180 122.108 119.914 0.023 0.000 2.287 65 V HA -0.236 3.884 4.120 0.000 0.000 0.248 65 V C 2.157 178.265 176.094 0.024 0.000 1.053 65 V CA 1.473 63.786 62.300 0.021 0.000 1.027 65 V CB -0.512 31.316 31.823 0.009 0.000 0.646 65 V HN 0.173 nan 8.190 nan 0.000 0.447 66 N N 0.589 119.301 118.700 0.020 0.000 2.104 66 N HA -0.214 4.526 4.740 0.000 0.000 0.190 66 N C 2.100 177.627 175.510 0.029 0.000 1.024 66 N CA 2.203 55.265 53.050 0.020 0.000 0.853 66 N CB -0.413 38.084 38.487 0.016 0.000 1.008 66 N HN 0.604 nan 8.380 nan 0.000 0.424 67 R N 1.832 122.352 120.500 0.033 0.000 2.120 67 R HA -0.002 4.338 4.340 0.000 0.000 0.234 67 R C 2.153 178.489 176.300 0.062 0.000 1.123 67 R CA 0.985 57.111 56.100 0.042 0.000 0.975 67 R CB -1.332 28.994 30.300 0.042 0.000 0.866 67 R HN 0.209 nan 8.270 nan 0.000 0.446 68 L N 0.325 121.591 121.223 0.072 0.000 2.049 68 L HA 0.063 4.403 4.340 0.000 0.000 0.203 68 L C 2.373 179.291 176.870 0.080 0.000 1.074 68 L CA 1.785 56.692 54.840 0.112 0.000 0.749 68 L CB -0.822 41.307 42.059 0.117 0.000 0.907 68 L HN 0.432 nan 8.230 nan 0.000 0.439 69 L N 0.377 121.631 121.223 0.051 0.000 2.127 69 L HA -0.242 4.098 4.340 0.000 0.000 0.211 69 L C 2.606 179.520 176.870 0.073 0.000 1.089 69 L CA 1.404 56.277 54.840 0.055 0.000 0.757 69 L CB -0.624 41.453 42.059 0.029 0.000 0.899 69 L HN 0.262 nan 8.230 nan 0.000 0.434 70 K N 0.296 120.720 120.400 0.040 0.000 2.057 70 K HA -0.170 4.150 4.320 0.000 0.000 0.206 70 K C 2.106 178.701 176.600 -0.007 0.000 1.050 70 K CA 1.494 57.791 56.287 0.018 0.000 0.935 70 K CB -0.099 32.413 32.500 0.020 0.000 0.715 70 K HN 0.289 nan 8.250 nan 0.000 0.439 71 Q N -0.936 118.869 119.800 0.009 0.000 2.046 71 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 71 Q C 1.994 177.893 176.000 -0.167 0.000 0.975 71 Q CA 1.610 57.412 55.803 -0.002 0.000 0.836 71 Q CB -0.298 28.513 28.738 0.121 0.000 0.896 71 Q HN 0.401 nan 8.270 nan 0.000 0.428 72 F N 2.081 121.731 119.950 -0.501 0.000 2.202 72 F HA -0.237 4.290 4.527 0.000 0.000 0.301 72 F C 1.565 177.152 175.800 -0.355 0.000 1.082 72 F CA 1.765 59.236 58.000 -0.883 0.000 1.313 72 F CB -0.156 38.327 39.000 -0.861 0.000 1.024 72 F HN 0.041 nan 8.300 nan 0.000 0.495 73 D N 0.305 120.510 120.400 -0.325 0.000 2.077 73 D HA -0.150 4.490 4.640 0.000 0.000 0.193 73 D C 0.821 176.958 176.300 -0.271 0.000 0.989 73 D CA 1.442 55.269 54.000 -0.288 0.000 0.831 73 D CB -0.384 40.366 40.800 -0.083 0.000 0.979 73 D HN 0.234 nan 8.370 nan 0.000 0.449 81 K N 0.000 120.365 120.400 -0.059 0.000 0.000 81 K HA 0.000 4.320 4.320 0.000 0.000 0.000 81 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 81 K CB 0.000 32.471 32.500 -0.049 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000