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 2qdo_1_C DATA FIRST_RESID 9 DATA SEQUENCE LVDLSFEQEF QMRVMEEQVS AMSLQEAREL LLQASRLLMM KDNVIRSLVK DATA SEQUENCE RAAR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.877 176.870 0.011 0.000 1.165 9 L CA 0.000 54.846 54.840 0.010 0.000 0.813 9 L CB 0.000 42.065 42.059 0.010 0.000 0.961 10 V N 2.078 121.999 119.914 0.012 0.000 2.737 10 V HA 0.865 4.985 4.120 0.001 0.000 0.298 10 V C -1.744 174.359 176.094 0.015 0.000 1.163 10 V CA -0.075 62.233 62.300 0.014 0.000 0.925 10 V CB 1.730 33.560 31.823 0.011 0.000 1.037 10 V HN 1.369 nan 8.190 nan 0.000 0.433 11 D N 4.123 124.535 120.400 0.019 0.000 2.683 11 D HA 0.224 4.865 4.640 0.001 0.000 0.246 11 D C -1.471 174.845 176.300 0.027 0.000 1.238 11 D CA -0.587 53.425 54.000 0.021 0.000 0.759 11 D CB 2.114 42.926 40.800 0.021 0.000 1.349 11 D HN 0.342 nan 8.370 nan 0.000 0.426 12 L N 2.260 123.501 121.223 0.029 0.000 2.534 12 L HA 0.153 4.494 4.340 0.001 0.000 0.271 12 L C 1.253 178.157 176.870 0.058 0.000 1.178 12 L CA 0.555 55.417 54.840 0.036 0.000 0.907 12 L CB 0.270 42.344 42.059 0.026 0.000 1.164 12 L HN 0.438 nan 8.230 nan 0.000 0.482 13 S N 3.403 119.143 115.700 0.067 0.000 2.626 13 S HA 0.110 4.580 4.470 0.001 0.000 0.257 13 S C 1.182 175.874 174.600 0.153 0.000 1.288 13 S CA -0.250 58.013 58.200 0.105 0.000 0.980 13 S CB 0.178 63.436 63.200 0.096 0.000 0.975 13 S HN 0.475 nan 8.310 nan 0.000 0.577 14 F N 2.480 122.449 119.950 0.032 0.000 2.051 14 F HA -0.068 4.460 4.527 0.000 0.000 0.296 14 F C 2.592 178.436 175.800 0.072 0.000 1.122 14 F CA 2.290 60.313 58.000 0.039 0.000 1.201 14 F CB -0.783 38.227 39.000 0.016 0.000 0.978 14 F HN 0.751 nan 8.300 nan 0.000 0.472 15 E N 0.270 120.499 120.200 0.049 0.000 2.160 15 E HA -0.274 4.076 4.350 0.001 0.000 0.195 15 E C 1.969 178.600 176.600 0.052 0.000 0.991 15 E CA 1.570 57.964 56.400 -0.010 0.000 0.810 15 E CB -1.121 28.622 29.700 0.072 0.000 0.742 15 E HN 0.635 nan 8.360 nan 0.000 0.466 16 Q N 0.215 120.038 119.800 0.038 0.000 2.230 16 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 16 Q C 1.999 177.992 176.000 -0.012 0.000 0.963 16 Q CA 0.815 56.630 55.803 0.021 0.000 0.866 16 Q CB 0.093 28.845 28.738 0.023 0.000 0.931 16 Q HN 0.228 nan 8.270 nan 0.000 0.452 17 E N 0.167 120.350 120.200 -0.029 0.000 2.150 17 E HA -0.146 4.205 4.350 0.001 0.000 0.193 17 E C 1.554 178.113 176.600 -0.068 0.000 0.985 17 E CA 0.660 57.031 56.400 -0.050 0.000 0.814 17 E CB -0.088 29.583 29.700 -0.048 0.000 0.752 17 E HN 0.371 nan 8.360 nan 0.000 0.466 18 F N 1.760 121.557 119.950 -0.256 0.000 2.146 18 F HA -0.168 4.360 4.527 0.000 0.000 0.298 18 F C 2.337 178.057 175.800 -0.134 0.000 1.096 18 F CA 1.261 59.118 58.000 -0.238 0.000 1.275 18 F CB 0.120 38.941 39.000 -0.299 0.000 1.008 18 F HN -0.050 nan 8.300 nan 0.000 0.480 19 Q N -0.387 119.293 119.800 -0.200 0.000 2.170 19 Q HA -0.190 4.150 4.340 0.001 0.000 0.203 19 Q C 2.104 177.966 176.000 -0.231 0.000 0.976 19 Q CA 1.402 57.048 55.803 -0.262 0.000 0.858 19 Q CB -0.120 28.565 28.738 -0.088 0.000 0.907 19 Q HN 0.413 nan 8.270 nan 0.000 0.433 20 M N -0.113 119.393 119.600 -0.157 0.000 2.229 20 M HA -0.091 4.389 4.480 0.001 0.000 0.264 20 M C 1.775 177.987 176.300 -0.145 0.000 1.063 20 M CA 1.354 56.582 55.300 -0.119 0.000 1.114 20 M CB -0.493 32.064 32.600 -0.072 0.000 1.387 20 M HN 0.106 nan 8.290 nan 0.000 0.420 21 R N -0.436 119.949 120.500 -0.191 0.000 2.115 21 R HA 0.015 4.356 4.340 0.001 0.000 0.226 21 R C 2.226 178.388 176.300 -0.231 0.000 1.100 21 R CA 0.939 56.934 56.100 -0.175 0.000 0.980 21 R CB -1.087 29.126 30.300 -0.145 0.000 0.875 21 R HN 0.285 nan 8.270 nan 0.000 0.445 22 V N 1.208 120.903 119.914 -0.366 0.000 2.379 22 V HA -0.189 3.932 4.120 0.001 0.000 0.245 22 V C 2.370 178.348 176.094 -0.194 0.000 1.044 22 V CA 1.496 63.598 62.300 -0.331 0.000 1.036 22 V CB -0.451 31.089 31.823 -0.471 0.000 0.664 22 V HN 0.140 nan 8.190 nan 0.000 0.453 23 M N 0.509 120.008 119.600 -0.169 0.000 2.149 23 M HA -0.195 4.286 4.480 0.001 0.000 0.261 23 M C 2.057 178.305 176.300 -0.087 0.000 1.064 23 M CA 1.914 57.149 55.300 -0.109 0.000 1.102 23 M CB -0.602 31.944 32.600 -0.090 0.000 1.369 23 M HN 0.425 nan 8.290 nan 0.000 0.408 24 E N -0.677 119.468 120.200 -0.091 0.000 2.204 24 E HA -0.220 4.130 4.350 0.001 0.000 0.195 24 E C 1.469 178.032 176.600 -0.063 0.000 0.990 24 E CA 1.132 57.492 56.400 -0.068 0.000 0.821 24 E CB 0.101 29.763 29.700 -0.064 0.000 0.750 24 E HN 0.472 nan 8.360 nan 0.000 0.477 25 E N 0.810 120.963 120.200 -0.078 0.000 2.046 25 E HA -0.160 4.190 4.350 0.001 0.000 0.190 25 E C 2.029 178.598 176.600 -0.052 0.000 0.982 25 E CA 1.188 57.550 56.400 -0.064 0.000 0.800 25 E CB -0.299 29.355 29.700 -0.076 0.000 0.756 25 E HN 0.421 nan 8.360 nan 0.000 0.449 26 Q N -0.005 119.760 119.800 -0.059 0.000 2.297 26 Q HA 0.001 4.341 4.340 0.001 0.000 0.204 26 Q C 2.094 178.071 176.000 -0.038 0.000 0.962 26 Q CA 0.684 56.459 55.803 -0.046 0.000 0.879 26 Q CB 0.192 28.899 28.738 -0.051 0.000 0.947 26 Q HN 0.073 nan 8.270 nan 0.000 0.462 27 V N 0.957 120.847 119.914 -0.040 0.000 2.488 27 V HA -0.193 3.928 4.120 0.001 0.000 0.246 27 V C 2.386 178.464 176.094 -0.026 0.000 1.046 27 V CA 1.815 64.096 62.300 -0.032 0.000 1.053 27 V CB -0.288 31.515 31.823 -0.034 0.000 0.679 27 V HN 0.463 nan 8.190 nan 0.000 0.458 28 S N 1.131 116.814 115.700 -0.027 0.000 2.440 28 S HA -0.059 4.411 4.470 0.001 0.000 0.238 28 S C 1.557 176.146 174.600 -0.019 0.000 1.010 28 S CA 1.223 59.410 58.200 -0.022 0.000 0.972 28 S CB -0.289 62.898 63.200 -0.023 0.000 0.774 28 S HN 0.575 nan 8.310 nan 0.000 0.501 29 A N 0.320 123.128 122.820 -0.020 0.000 2.574 29 A HA 0.609 4.929 4.320 0.001 0.000 0.283 29 A C 0.416 177.991 177.584 -0.016 0.000 1.270 29 A CA -0.597 51.430 52.037 -0.016 0.000 0.945 29 A CB -0.232 18.758 19.000 -0.017 0.000 1.127 29 A HN 0.533 nan 8.150 nan 0.000 0.522 30 M N 1.469 121.059 119.600 -0.016 0.000 2.277 30 M HA 0.277 4.757 4.480 0.001 0.000 0.350 30 M C 0.837 177.130 176.300 -0.012 0.000 1.180 30 M CA -0.305 54.986 55.300 -0.015 0.000 1.103 30 M CB 1.651 34.240 32.600 -0.017 0.000 1.577 30 M HN 0.452 nan 8.290 nan 0.000 0.459 31 S N 1.850 117.543 115.700 -0.011 0.000 2.624 31 S HA 0.166 4.637 4.470 0.001 0.000 0.263 31 S C 0.716 175.310 174.600 -0.009 0.000 1.287 31 S CA -0.790 57.404 58.200 -0.009 0.000 0.990 31 S CB 0.793 63.988 63.200 -0.008 0.000 0.950 31 S HN 0.747 nan 8.310 nan 0.000 0.561 32 L N 0.878 122.096 121.223 -0.008 0.000 2.083 32 L HA -0.054 4.287 4.340 0.001 0.000 0.209 32 L C 2.736 179.601 176.870 -0.008 0.000 1.083 32 L CA 1.946 56.782 54.840 -0.008 0.000 0.752 32 L CB -1.225 40.830 42.059 -0.007 0.000 0.899 32 L HN 0.983 nan 8.230 nan 0.000 0.433 33 Q N -0.760 119.036 119.800 -0.007 0.000 2.016 33 Q HA -0.250 4.091 4.340 0.001 0.000 0.200 33 Q C 2.252 178.247 176.000 -0.008 0.000 0.978 33 Q CA 1.893 57.692 55.803 -0.007 0.000 0.833 33 Q CB -0.164 28.570 28.738 -0.006 0.000 0.895 33 Q HN 0.641 nan 8.270 nan 0.000 0.427 34 E N -0.493 119.702 120.200 -0.009 0.000 2.085 34 E HA -0.221 4.130 4.350 0.001 0.000 0.194 34 E C 1.744 178.337 176.600 -0.011 0.000 0.994 34 E CA 1.013 57.407 56.400 -0.010 0.000 0.801 34 E CB -0.104 29.589 29.700 -0.011 0.000 0.743 34 E HN 0.449 nan 8.360 nan 0.000 0.453 35 A N 0.824 123.637 122.820 -0.011 0.000 2.015 35 A HA -0.144 4.176 4.320 0.001 0.000 0.219 35 A C 2.066 179.643 177.584 -0.011 0.000 1.163 35 A CA 1.137 53.166 52.037 -0.012 0.000 0.646 35 A CB -0.269 18.724 19.000 -0.013 0.000 0.806 35 A HN 0.142 nan 8.150 nan 0.000 0.448 36 R N -0.999 119.495 120.500 -0.009 0.000 2.080 36 R HA -0.057 4.284 4.340 0.001 0.000 0.222 36 R C 2.260 178.555 176.300 -0.008 0.000 1.107 36 R CA 1.240 57.335 56.100 -0.008 0.000 0.980 36 R CB -0.193 30.103 30.300 -0.007 0.000 0.879 36 R HN 0.605 nan 8.270 nan 0.000 0.439 37 E N 1.513 121.708 120.200 -0.008 0.000 2.051 37 E HA -0.148 4.202 4.350 0.001 0.000 0.192 37 E C 1.835 178.430 176.600 -0.008 0.000 0.991 37 E CA 1.374 57.770 56.400 -0.007 0.000 0.799 37 E CB -0.327 29.369 29.700 -0.007 0.000 0.748 37 E HN 0.213 nan 8.360 nan 0.000 0.449 38 L N 0.290 121.507 121.223 -0.010 0.000 2.046 38 L HA -0.151 4.189 4.340 0.001 0.000 0.208 38 L C 2.746 179.609 176.870 -0.011 0.000 1.077 38 L CA 1.230 56.063 54.840 -0.011 0.000 0.747 38 L CB -0.600 41.450 42.059 -0.014 0.000 0.896 38 L HN 0.301 nan 8.230 nan 0.000 0.432 39 L N -0.438 120.779 121.223 -0.011 0.000 2.042 39 L HA -0.261 4.079 4.340 0.001 0.000 0.210 39 L C 2.563 179.428 176.870 -0.009 0.000 1.076 39 L CA 1.275 56.108 54.840 -0.010 0.000 0.749 39 L CB -0.042 42.011 42.059 -0.010 0.000 0.893 39 L HN 0.252 nan 8.230 nan 0.000 0.432 40 L N -0.375 120.844 121.223 -0.008 0.000 2.093 40 L HA -0.218 4.122 4.340 0.001 0.000 0.208 40 L C 2.573 179.439 176.870 -0.006 0.000 1.085 40 L CA 1.640 56.477 54.840 -0.006 0.000 0.755 40 L CB -0.711 41.345 42.059 -0.006 0.000 0.904 40 L HN 0.300 nan 8.230 nan 0.000 0.435 41 Q N -1.552 118.244 119.800 -0.007 0.000 2.167 41 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 41 Q C 2.238 178.233 176.000 -0.007 0.000 0.970 41 Q CA 1.319 57.117 55.803 -0.007 0.000 0.855 41 Q CB -0.132 28.601 28.738 -0.007 0.000 0.911 41 Q HN 0.575 nan 8.270 nan 0.000 0.438 42 A N 0.239 123.054 122.820 -0.008 0.000 1.897 42 A HA -0.121 4.200 4.320 0.001 0.000 0.215 42 A C 2.238 179.817 177.584 -0.007 0.000 1.181 42 A CA 1.429 53.461 52.037 -0.009 0.000 0.620 42 A CB -0.347 18.647 19.000 -0.011 0.000 0.821 42 A HN 0.228 nan 8.150 nan 0.000 0.443 43 S N -0.604 115.092 115.700 -0.007 0.000 2.382 43 S HA -0.162 4.309 4.470 0.001 0.000 0.228 43 S C 2.069 176.666 174.600 -0.004 0.000 1.027 43 S CA 1.354 59.550 58.200 -0.005 0.000 0.991 43 S CB -0.339 62.858 63.200 -0.005 0.000 0.823 43 S HN 0.671 nan 8.310 nan 0.000 0.469 44 R N 0.704 121.201 120.500 -0.004 0.000 2.073 44 R HA -0.047 4.293 4.340 0.001 0.000 0.234 44 R C 2.221 178.519 176.300 -0.003 0.000 1.134 44 R CA 1.147 57.245 56.100 -0.004 0.000 0.952 44 R CB -0.455 29.843 30.300 -0.004 0.000 0.850 44 R HN 0.293 nan 8.270 nan 0.000 0.433 45 L N 1.294 122.515 121.223 -0.004 0.000 2.131 45 L HA -0.098 4.242 4.340 0.001 0.000 0.210 45 L C 2.042 178.910 176.870 -0.003 0.000 1.092 45 L CA 1.473 56.310 54.840 -0.004 0.000 0.759 45 L CB -0.415 41.642 42.059 -0.005 0.000 0.903 45 L HN 0.277 nan 8.230 nan 0.000 0.435 46 L N -1.667 119.554 121.223 -0.004 0.000 2.046 46 L HA -0.249 4.092 4.340 0.001 0.000 0.208 46 L C 2.494 179.363 176.870 -0.002 0.000 1.077 46 L CA 1.489 56.327 54.840 -0.003 0.000 0.747 46 L CB -0.383 41.674 42.059 -0.004 0.000 0.896 46 L HN 0.299 nan 8.230 nan 0.000 0.432 47 M N -1.266 118.333 119.600 -0.002 0.000 2.229 47 M HA -0.183 4.297 4.480 0.001 0.000 0.264 47 M C 2.227 178.526 176.300 -0.001 0.000 1.063 47 M CA 1.541 56.840 55.300 -0.001 0.000 1.114 47 M CB -0.355 32.244 32.600 -0.002 0.000 1.387 47 M HN 0.287 nan 8.290 nan 0.000 0.420 48 M N -0.541 119.058 119.600 -0.001 0.000 2.394 48 M HA -0.107 4.373 4.480 0.001 0.000 0.264 48 M C 1.832 178.132 176.300 -0.000 0.000 1.073 48 M CA 1.142 56.442 55.300 -0.001 0.000 1.111 48 M CB -0.511 32.088 32.600 -0.001 0.000 1.401 48 M HN 0.047 nan 8.290 nan 0.000 0.448 49 K N 0.900 121.300 120.400 -0.000 0.000 2.076 49 K HA -0.059 4.262 4.320 0.001 0.000 0.204 49 K C 1.474 178.075 176.600 0.001 0.000 1.051 49 K CA 1.120 57.407 56.287 0.000 0.000 0.949 49 K CB -0.169 32.331 32.500 0.000 0.000 0.726 49 K HN 0.185 nan 8.250 nan 0.000 0.443 50 D N 0.466 120.867 120.400 0.000 0.000 2.149 50 D HA -0.145 4.495 4.640 0.001 0.000 0.198 50 D C 1.263 177.563 176.300 0.001 0.000 0.990 50 D CA 0.969 54.970 54.000 0.001 0.000 0.839 50 D CB -0.157 40.644 40.800 0.000 0.000 0.948 50 D HN 0.176 nan 8.370 nan 0.000 0.460 51 N N 0.243 118.944 118.700 0.001 0.000 2.270 51 N HA -0.086 4.655 4.740 0.001 0.000 0.181 51 N C 2.037 177.548 175.510 0.001 0.000 1.016 51 N CA 0.325 53.375 53.050 0.001 0.000 0.870 51 N CB -0.337 38.150 38.487 0.000 0.000 0.979 51 N HN 0.103 nan 8.380 nan 0.000 0.431 52 V N 1.370 121.285 119.914 0.001 0.000 2.379 52 V HA -0.111 4.009 4.120 0.001 0.000 0.245 52 V C 2.198 178.293 176.094 0.002 0.000 1.044 52 V CA 1.024 63.325 62.300 0.002 0.000 1.036 52 V CB -0.387 31.437 31.823 0.002 0.000 0.664 52 V HN 0.174 nan 8.190 nan 0.000 0.453 53 I N -0.276 120.296 120.570 0.002 0.000 2.113 53 I HA -0.246 3.925 4.170 0.001 0.000 0.238 53 I C 2.816 178.934 176.117 0.002 0.000 1.070 53 I CA 1.715 63.016 61.300 0.002 0.000 1.332 53 I CB -0.515 37.487 38.000 0.002 0.000 1.044 53 I HN 0.180 nan 8.210 nan 0.000 0.402 54 R N 0.360 120.861 120.500 0.002 0.000 2.112 54 R HA -0.239 4.101 4.340 0.001 0.000 0.242 54 R C 2.493 178.794 176.300 0.002 0.000 1.137 54 R CA 2.066 58.167 56.100 0.002 0.000 0.944 54 R CB -0.849 29.452 30.300 0.001 0.000 0.857 54 R HN 0.366 nan 8.270 nan 0.000 0.435 55 S N 0.417 116.118 115.700 0.002 0.000 2.440 55 S HA -0.109 4.361 4.470 0.001 0.000 0.238 55 S C 1.785 176.386 174.600 0.002 0.000 1.010 55 S CA 0.860 59.060 58.200 0.002 0.000 0.972 55 S CB 0.002 63.203 63.200 0.001 0.000 0.774 55 S HN 0.177 nan 8.310 nan 0.000 0.501 56 L N 0.757 121.982 121.223 0.002 0.000 2.249 56 L HA 0.305 4.645 4.340 0.001 0.000 0.207 56 L C 2.320 179.192 176.870 0.002 0.000 1.090 56 L CA 1.007 55.849 54.840 0.002 0.000 0.802 56 L CB -0.473 41.587 42.059 0.003 0.000 0.947 56 L HN 0.198 nan 8.230 nan 0.000 0.453 57 V N -0.546 119.370 119.914 0.002 0.000 2.488 57 V HA -0.177 3.943 4.120 0.001 0.000 0.246 57 V C 2.456 178.551 176.094 0.002 0.000 1.046 57 V CA 1.211 63.512 62.300 0.002 0.000 1.053 57 V CB -0.448 31.377 31.823 0.002 0.000 0.679 57 V HN 0.379 nan 8.190 nan 0.000 0.458 58 K N 0.311 120.712 120.400 0.002 0.000 1.984 58 K HA -0.162 4.158 4.320 0.001 0.000 0.209 58 K C 2.240 178.841 176.600 0.002 0.000 1.046 58 K CA 1.332 57.620 56.287 0.002 0.000 0.934 58 K CB -0.429 32.072 32.500 0.001 0.000 0.717 58 K HN 0.249 nan 8.250 nan 0.000 0.438 59 R N 0.957 121.458 120.500 0.002 0.000 2.261 59 R HA -0.146 4.194 4.340 0.001 0.000 0.236 59 R C 1.953 178.255 176.300 0.002 0.000 1.141 59 R CA 1.184 57.285 56.100 0.002 0.000 1.001 59 R CB -0.045 30.256 30.300 0.002 0.000 0.866 59 R HN 0.250 nan 8.270 nan 0.000 0.468 60 A N 0.210 123.031 122.820 0.002 0.000 1.871 60 A HA 0.137 4.457 4.320 0.001 0.000 0.211 60 A C 2.286 179.871 177.584 0.002 0.000 1.207 60 A CA 0.830 52.868 52.037 0.002 0.000 0.620 60 A CB -0.698 18.303 19.000 0.002 0.000 0.860 60 A HN 0.429 nan 8.150 nan 0.000 0.450 61 A N 0.208 123.029 122.820 0.002 0.000 1.859 61 A HA -0.113 4.208 4.320 0.001 0.000 0.217 61 A C 1.762 179.347 177.584 0.002 0.000 1.198 61 A CA 1.424 53.462 52.037 0.002 0.000 0.629 61 A CB -0.390 18.611 19.000 0.002 0.000 0.830 61 A HN 0.550 nan 8.150 nan 0.000 0.446 62 R N 0.000 120.501 120.500 0.001 0.000 2.786 62 R HA 0.000 4.340 4.340 0.001 0.000 0.208 62 R CA 0.000 56.101 56.100 0.001 0.000 0.921 62 R CB 0.000 30.301 30.300 0.001 0.000 0.687 62 R HN 0.000 nan 8.270 nan 0.000 0.535