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 1vqo_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.033 121.430 120.400 -0.005 0.000 2.502 2 K HA 0.331 4.651 4.320 0.000 0.000 0.254 2 K C -0.429 176.168 176.600 -0.004 0.000 0.947 2 K CA -0.666 55.618 56.287 -0.005 0.000 0.834 2 K CB 2.093 34.590 32.500 -0.004 0.000 1.112 2 K HN 0.804 nan 8.250 nan 0.000 0.427 3 K N 0.331 120.727 120.400 -0.006 0.000 2.156 3 K HA 0.353 4.673 4.320 0.000 0.000 0.271 3 K C 0.325 176.923 176.600 -0.004 0.000 0.995 3 K CA -0.514 55.770 56.287 -0.004 0.000 0.890 3 K CB 1.158 33.654 32.500 -0.006 0.000 1.073 3 K HN 0.493 nan 8.250 nan 0.000 0.454 4 S N 1.827 117.526 115.700 -0.002 0.000 2.641 4 S HA 0.046 4.516 4.470 0.000 0.000 0.261 4 S C 1.033 175.632 174.600 -0.002 0.000 1.257 4 S CA -0.528 57.671 58.200 -0.001 0.000 0.983 4 S CB 1.229 64.429 63.200 -0.000 0.000 0.990 4 S HN 0.872 nan 8.310 nan 0.000 0.572 5 K N 0.127 120.526 120.400 -0.001 0.000 2.097 5 K HA -0.052 4.268 4.320 0.000 0.000 0.205 5 K C 2.223 178.823 176.600 0.000 0.000 1.050 5 K CA 1.128 57.414 56.287 -0.001 0.000 0.938 5 K CB -0.823 31.676 32.500 -0.001 0.000 0.718 5 K HN 0.728 nan 8.250 nan 0.000 0.442 6 A N 0.432 123.253 122.820 0.001 0.000 1.898 6 A HA -0.113 4.207 4.320 0.000 0.000 0.216 6 A C 2.163 179.749 177.584 0.002 0.000 1.181 6 A CA 2.023 54.061 52.037 0.002 0.000 0.620 6 A CB -0.971 18.030 19.000 0.002 0.000 0.819 6 A HN 0.378 nan 8.150 nan 0.000 0.442 7 T N -0.412 114.143 114.554 0.002 0.000 2.720 7 T HA -0.162 4.188 4.350 0.000 0.000 0.268 7 T C 1.985 176.686 174.700 0.001 0.000 1.037 7 T CA 1.776 63.877 62.100 0.002 0.000 1.144 7 T CB -0.176 68.693 68.868 0.001 0.000 0.864 7 T HN 0.559 nan 8.240 nan 0.000 0.444 8 K N 0.840 121.240 120.400 -0.000 0.000 2.057 8 K HA -0.108 4.212 4.320 0.000 0.000 0.207 8 K C 2.251 178.851 176.600 0.000 0.000 1.049 8 K CA 1.224 57.510 56.287 -0.002 0.000 0.931 8 K CB 0.007 32.505 32.500 -0.003 0.000 0.714 8 K HN 0.278 nan 8.250 nan 0.000 0.440 9 K N 0.072 120.473 120.400 0.002 0.000 2.057 9 K HA -0.146 4.174 4.320 0.000 0.000 0.207 9 K C 2.254 178.857 176.600 0.005 0.000 1.049 9 K CA 1.351 57.640 56.287 0.003 0.000 0.931 9 K CB -0.131 32.371 32.500 0.004 0.000 0.714 9 K HN 0.134 nan 8.250 nan 0.000 0.440 10 R N 0.884 121.387 120.500 0.005 0.000 2.075 10 R HA -0.034 4.306 4.340 0.000 0.000 0.232 10 R C 2.439 178.744 176.300 0.008 0.000 1.126 10 R CA 1.029 57.133 56.100 0.007 0.000 0.963 10 R CB -0.403 29.901 30.300 0.007 0.000 0.858 10 R HN 0.160 nan 8.270 nan 0.000 0.435 11 L N 0.223 121.450 121.223 0.006 0.000 2.046 11 L HA -0.171 4.169 4.340 0.000 0.000 0.208 11 L C 2.687 179.561 176.870 0.007 0.000 1.077 11 L CA 1.194 56.038 54.840 0.007 0.000 0.747 11 L CB -0.612 41.448 42.059 0.002 0.000 0.896 11 L HN 0.268 nan 8.230 nan 0.000 0.432 12 A N 0.179 123.001 122.820 0.005 0.000 1.883 12 A HA -0.282 4.038 4.320 0.000 0.000 0.217 12 A C 2.386 179.975 177.584 0.009 0.000 1.186 12 A CA 2.130 54.170 52.037 0.005 0.000 0.624 12 A CB -0.478 18.524 19.000 0.003 0.000 0.822 12 A HN 0.336 nan 8.150 nan 0.000 0.444 13 K N -0.347 120.059 120.400 0.010 0.000 2.026 13 K HA -0.092 4.228 4.320 0.000 0.000 0.208 13 K C 1.922 178.530 176.600 0.014 0.000 1.048 13 K CA 1.487 57.781 56.287 0.011 0.000 0.929 13 K CB -0.353 32.154 32.500 0.011 0.000 0.713 13 K HN 0.465 nan 8.250 nan 0.000 0.439 14 L N 0.845 122.077 121.223 0.015 0.000 2.079 14 L HA -0.239 4.101 4.340 0.000 0.000 0.210 14 L C 2.287 179.171 176.870 0.022 0.000 1.081 14 L CA 1.735 56.587 54.840 0.019 0.000 0.752 14 L CB -0.539 41.533 42.059 0.021 0.000 0.896 14 L HN 0.387 nan 8.230 nan 0.000 0.433 15 D N -0.040 120.372 120.400 0.020 0.000 2.097 15 D HA -0.243 4.397 4.640 0.000 0.000 0.195 15 D C 1.954 178.266 176.300 0.021 0.000 0.989 15 D CA 1.596 55.609 54.000 0.022 0.000 0.827 15 D CB -0.084 40.724 40.800 0.014 0.000 0.966 15 D HN 0.234 nan 8.370 nan 0.000 0.456 16 N N -0.675 118.035 118.700 0.016 0.000 2.084 16 N HA -0.218 4.522 4.740 0.000 0.000 0.190 16 N C 1.822 177.341 175.510 0.014 0.000 1.030 16 N CA 0.917 53.976 53.050 0.015 0.000 0.849 16 N CB -0.026 38.470 38.487 0.014 0.000 1.012 16 N HN 0.313 nan 8.380 nan 0.000 0.423 17 Q N 0.310 120.119 119.800 0.014 0.000 2.234 17 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 17 Q C 0.726 176.731 176.000 0.009 0.000 0.980 17 Q CA 0.765 56.574 55.803 0.010 0.000 0.869 17 Q CB -0.333 28.413 28.738 0.012 0.000 0.912 17 Q HN 0.436 nan 8.270 nan 0.000 0.436 18 N N 1.348 120.059 118.700 0.018 0.000 2.715 18 N HA -0.022 4.718 4.740 0.000 0.000 0.254 18 N C -0.836 174.686 175.510 0.020 0.000 1.306 18 N CA -0.438 52.626 53.050 0.024 0.000 0.956 18 N CB 0.257 38.768 38.487 0.041 0.000 1.296 18 N HN 0.144 nan 8.380 nan 0.000 0.512 19 S N -0.702 115.001 115.700 0.005 0.000 2.726 19 S HA 0.483 4.953 4.470 0.000 0.000 0.308 19 S C -0.151 174.434 174.600 -0.024 0.000 1.115 19 S CA -1.046 57.153 58.200 -0.002 0.000 0.965 19 S CB 2.144 65.344 63.200 0.000 0.000 1.145 19 S HN 0.229 nan 8.310 nan 0.000 0.532 20 R N 0.084 120.566 120.500 -0.029 0.000 2.679 20 R HA 0.452 4.792 4.340 0.000 0.000 0.269 20 R C -0.947 175.301 176.300 -0.086 0.000 1.076 20 R CA -0.260 55.807 56.100 -0.054 0.000 1.160 20 R CB 0.236 30.510 30.300 -0.043 0.000 1.054 20 R HN 0.580 nan 8.270 nan 0.000 0.507 21 V N 6.901 126.742 119.914 -0.123 0.000 2.427 21 V HA 0.204 4.324 4.120 0.000 0.000 0.268 21 V C -1.697 174.269 176.094 -0.214 0.000 1.046 21 V CA -1.389 60.803 62.300 -0.179 0.000 0.970 21 V CB 0.594 32.299 31.823 -0.197 0.000 1.001 21 V HN 0.893 nan 8.190 nan 0.000 0.476 22 P HA -0.077 nan 4.420 nan 0.000 0.263 22 P C 0.798 177.884 177.300 -0.358 0.000 1.168 22 P CA 0.447 63.354 63.100 -0.321 0.000 0.759 22 P CB 0.713 32.117 31.700 -0.493 0.000 0.782 23 A N 5.416 128.146 122.820 -0.150 0.000 1.917 23 A HA -0.185 4.135 4.320 0.000 0.000 0.219 23 A C 2.042 179.603 177.584 -0.039 0.000 1.182 23 A CA 1.845 53.843 52.037 -0.064 0.000 0.633 23 A CB -1.632 17.386 19.000 0.030 0.000 0.819 23 A HN 0.856 nan 8.150 nan 0.000 0.448 24 W N -0.067 121.230 121.300 -0.004 0.000 2.392 24 W HA -0.051 4.609 4.660 -0.000 0.000 0.279 24 W C 1.216 177.733 176.519 -0.004 0.000 1.225 24 W CA 1.264 58.607 57.345 -0.003 0.000 1.233 24 W CB -1.118 28.341 29.460 -0.002 0.000 1.122 24 W HN 0.131 nan 8.180 nan 0.000 0.561 25 V N 2.345 121.857 119.914 -0.669 0.000 2.515 25 V HA -0.320 3.800 4.120 0.000 0.000 0.250 25 V C 2.799 178.771 176.094 -0.204 0.000 1.058 25 V CA 1.889 63.841 62.300 -0.580 0.000 1.064 25 V CB -0.726 30.635 31.823 -0.770 0.000 0.675 25 V HN 0.065 nan 8.190 nan 0.000 0.461 26 M N -0.306 119.196 119.600 -0.163 0.000 2.065 26 M HA -0.166 4.314 4.480 0.000 0.000 0.259 26 M C 2.286 178.577 176.300 -0.015 0.000 1.071 26 M CA 2.067 57.321 55.300 -0.077 0.000 1.109 26 M CB -1.176 31.388 32.600 -0.060 0.000 1.313 26 M HN 0.279 nan 8.290 nan 0.000 0.408 27 L N -0.034 121.207 121.223 0.029 0.000 1.970 27 L HA -0.241 4.099 4.340 0.000 0.000 0.212 27 L C 2.652 179.563 176.870 0.068 0.000 1.071 27 L CA 1.610 56.485 54.840 0.058 0.000 0.751 27 L CB -0.986 41.128 42.059 0.091 0.000 0.889 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 K N -0.008 120.461 120.400 0.116 0.000 2.173 28 K HA -0.208 4.112 4.320 0.000 0.000 0.207 28 K C 1.700 178.342 176.600 0.069 0.000 1.046 28 K CA 1.946 58.307 56.287 0.124 0.000 0.929 28 K CB -0.072 32.568 32.500 0.232 0.000 0.720 28 K HN 0.521 nan 8.250 nan 0.000 0.453 29 T N -2.137 112.437 114.554 0.034 0.000 3.069 29 T HA 0.075 4.425 4.350 0.000 0.000 0.252 29 T C -0.348 174.358 174.700 0.010 0.000 1.053 29 T CA -0.030 62.078 62.100 0.014 0.000 0.964 29 T CB 0.018 68.878 68.868 -0.013 0.000 1.005 29 T HN 0.189 nan 8.240 nan 0.000 0.532 30 D N 2.474 122.883 120.400 0.015 0.000 2.697 30 D HA -0.175 4.465 4.640 0.000 0.000 0.235 30 D C 0.294 176.595 176.300 0.002 0.000 1.167 30 D CA 1.072 55.079 54.000 0.012 0.000 0.656 30 D CB -1.161 39.648 40.800 0.015 0.000 1.025 30 D HN 0.734 nan 8.370 nan 0.000 0.419 36 N N 2.766 121.292 118.700 -0.290 0.000 2.439 36 N HA 0.068 4.808 4.740 0.000 0.000 0.243 36 N C 0.147 175.530 175.510 -0.212 0.000 1.088 36 N CA 0.186 53.082 53.050 -0.257 0.000 0.940 36 N CB 0.519 38.931 38.487 -0.125 0.000 1.180 36 N HN 0.615 nan 8.380 nan 0.000 0.505 37 H N 1.777 120.835 119.070 -0.020 0.000 2.561 37 H HA 0.069 4.625 4.556 0.000 0.000 0.278 37 H C 0.494 175.817 175.328 -0.009 0.000 1.014 37 H CA 0.826 56.865 56.048 -0.015 0.000 1.211 37 H CB 0.658 30.410 29.762 -0.015 0.000 1.365 37 H HN 0.426 nan 8.280 nan 0.000 0.594 38 K N 0.971 121.409 120.400 0.063 0.000 2.498 38 K HA 0.147 4.467 4.320 0.000 0.000 0.207 38 K C -0.058 176.558 176.600 0.027 0.000 1.033 38 K CA -0.198 56.115 56.287 0.045 0.000 1.138 38 K CB 0.751 33.271 32.500 0.034 0.000 0.860 38 K HN 0.181 nan 8.250 nan 0.000 0.490 39 R N 1.907 122.419 120.500 0.020 0.000 2.449 39 R HA 0.096 4.436 4.340 0.000 0.000 0.296 39 R C 0.156 176.477 176.300 0.036 0.000 1.047 39 R CA 0.414 56.526 56.100 0.020 0.000 1.018 39 R CB 0.487 30.792 30.300 0.008 0.000 0.962 39 R HN 0.087 nan 8.270 nan 0.000 0.428 40 R N 1.559 122.089 120.500 0.050 0.000 2.803 40 R HA 0.258 4.598 4.340 0.000 0.000 0.276 40 R C -1.375 174.986 176.300 0.103 0.000 0.978 40 R CA -0.862 55.274 56.100 0.061 0.000 0.939 40 R CB 1.351 31.679 30.300 0.047 0.000 1.179 40 R HN 0.592 nan 8.270 nan 0.000 0.472 41 H N 3.252 122.302 119.070 -0.033 0.000 2.495 41 H HA 0.180 4.736 4.556 -0.000 0.000 0.348 41 H C 0.765 176.036 175.328 -0.095 0.000 1.113 41 H CA -0.822 55.169 56.048 -0.094 0.000 1.195 41 H CB 0.763 30.394 29.762 -0.218 0.000 1.521 41 H HN 0.711 nan 8.280 nan 0.000 0.509 42 W N 4.398 125.357 121.300 -0.568 0.000 2.342 42 W HA -0.148 4.512 4.660 0.000 0.000 0.297 42 W C 1.112 177.469 176.519 -0.269 0.000 1.213 42 W CA 1.001 58.133 57.345 -0.354 0.000 1.251 42 W CB -0.404 28.864 29.460 -0.321 0.000 1.136 42 W HN 0.557 nan 8.180 nan 0.000 0.526 43 R N 0.325 120.068 120.500 -1.262 0.000 2.052 43 R HA -0.007 4.333 4.340 0.000 0.000 0.224 43 R C 2.665 178.801 176.300 -0.273 0.000 1.149 43 R CA 0.652 56.262 56.100 -0.816 0.000 0.962 43 R CB -0.278 29.187 30.300 -1.391 0.000 0.856 43 R HN -0.231 nan 8.270 nan 0.000 0.433 44 R N 0.835 121.273 120.500 -0.103 0.000 2.152 44 R HA 0.050 4.390 4.340 0.000 0.000 0.232 44 R C 0.274 176.552 176.300 -0.037 0.000 1.117 44 R CA 0.730 56.799 56.100 -0.051 0.000 0.981 44 R CB -0.590 29.686 30.300 -0.039 0.000 0.870 44 R HN 0.327 nan 8.270 nan 0.000 0.451 45 N N 0.294 118.974 118.700 -0.034 0.000 2.592 45 N HA 0.110 4.850 4.740 0.000 0.000 0.292 45 N C -1.060 174.449 175.510 -0.002 0.000 1.260 45 N CA -0.408 52.636 53.050 -0.009 0.000 0.910 45 N CB 1.453 39.945 38.487 0.009 0.000 1.257 45 N HN -0.063 nan 8.380 nan 0.000 0.569 46 D N 0.496 120.902 120.400 0.010 0.000 2.763 46 D HA 0.123 4.763 4.640 0.000 0.000 0.235 46 D C -0.530 175.783 176.300 0.020 0.000 1.334 46 D CA -0.255 53.756 54.000 0.019 0.000 0.950 46 D CB 1.404 42.213 40.800 0.015 0.000 1.433 46 D HN 0.522 nan 8.370 nan 0.000 0.580 47 T N 1.260 115.829 114.554 0.026 0.000 2.754 47 T HA 0.313 4.663 4.350 0.000 0.000 0.286 47 T C 0.279 174.990 174.700 0.018 0.000 0.997 47 T CA -0.463 61.650 62.100 0.023 0.000 0.982 47 T CB 1.068 69.951 68.868 0.026 0.000 1.027 47 T HN 0.181 nan 8.240 nan 0.000 0.529 48 D N 0.750 121.159 120.400 0.015 0.000 2.312 48 D HA 0.570 5.210 4.640 0.000 0.000 0.248 48 D C 0.311 176.618 176.300 0.012 0.000 1.086 48 D CA 0.150 54.157 54.000 0.013 0.000 0.948 48 D CB 0.601 41.407 40.800 0.011 0.000 1.162 48 D HN 0.823 nan 8.370 nan 0.000 0.446 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440