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 3f1f_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.075 122.483 120.400 0.012 0.000 2.278 2 K HA 0.366 4.686 4.320 -0.000 0.000 0.289 2 K C -0.382 176.230 176.600 0.021 0.000 1.080 2 K CA -0.617 55.678 56.287 0.012 0.000 0.934 2 K CB 0.260 32.763 32.500 0.005 0.000 1.093 2 K HN 0.316 nan 8.250 nan 0.000 0.459 3 R N 0.760 121.279 120.500 0.032 0.000 2.896 3 R HA -0.014 4.326 4.340 -0.000 0.000 0.283 3 R C 1.721 178.058 176.300 0.062 0.000 1.201 3 R CA 0.091 56.222 56.100 0.051 0.000 1.178 3 R CB -0.002 30.339 30.300 0.069 0.000 1.152 3 R HN 0.631 nan 8.270 nan 0.000 0.590 4 T N -0.779 113.832 114.554 0.096 0.000 2.937 4 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 4 T C 0.241 175.047 174.700 0.177 0.000 1.051 4 T CA 0.144 62.314 62.100 0.117 0.000 1.141 4 T CB 0.042 68.983 68.868 0.122 0.000 0.879 4 T HN 0.504 nan 8.240 nan 0.000 0.459 5 W N 3.608 124.913 121.300 0.010 0.000 2.433 5 W HA 0.360 5.020 4.660 0.000 0.000 0.331 5 W C -1.185 175.341 176.519 0.013 0.000 1.110 5 W CA -0.826 56.526 57.345 0.012 0.000 1.450 5 W CB 0.395 29.860 29.460 0.008 0.000 1.348 5 W HN 0.209 nan 8.180 nan 0.000 0.415 6 Q N 6.813 126.255 119.800 -0.597 0.000 2.462 6 Q HA 0.283 4.623 4.340 -0.000 0.000 0.247 6 Q C -2.014 173.460 176.000 -0.877 0.000 1.044 6 Q CA -1.876 53.580 55.803 -0.579 0.000 0.803 6 Q CB 0.900 29.463 28.738 -0.291 0.000 1.190 6 Q HN 0.334 nan 8.270 nan 0.000 0.507 7 P HA 0.068 nan 4.420 nan 0.000 0.267 7 P C -0.456 176.630 177.300 -0.357 0.000 1.200 7 P CA 0.129 62.809 63.100 -0.700 0.000 0.772 7 P CB 0.520 32.091 31.700 -0.215 0.000 0.855 8 N N 0.471 119.028 118.700 -0.238 0.000 2.777 8 N HA 0.133 4.873 4.740 -0.000 0.000 0.260 8 N C 0.585 176.071 175.510 -0.040 0.000 1.113 8 N CA -0.594 52.384 53.050 -0.121 0.000 0.996 8 N CB 0.789 39.196 38.487 -0.133 0.000 1.584 8 N HN 0.019 nan 8.380 nan 0.000 0.573 9 R N 1.445 121.942 120.500 -0.004 0.000 2.092 9 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 9 R C 2.044 178.365 176.300 0.035 0.000 1.119 9 R CA 1.230 57.350 56.100 0.034 0.000 0.970 9 R CB -0.024 30.296 30.300 0.033 0.000 0.864 9 R HN 0.535 nan 8.270 nan 0.000 0.440 10 R N 1.168 121.676 120.500 0.013 0.000 2.062 10 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 10 R C 2.132 178.441 176.300 0.015 0.000 1.136 10 R CA 1.811 57.919 56.100 0.014 0.000 0.948 10 R CB -0.082 30.218 30.300 0.001 0.000 0.845 10 R HN -0.120 nan 8.270 nan 0.000 0.430 11 K N 0.859 121.259 120.400 -0.001 0.000 2.034 11 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 11 K C 2.086 178.706 176.600 0.033 0.000 1.051 11 K CA 2.256 58.541 56.287 -0.003 0.000 0.931 11 K CB -0.375 32.108 32.500 -0.029 0.000 0.715 11 K HN 0.141 nan 8.250 nan 0.000 0.446 12 R N -0.483 120.070 120.500 0.088 0.000 2.082 12 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 12 R C 2.214 178.609 176.300 0.158 0.000 1.136 12 R CA 1.876 58.095 56.100 0.197 0.000 0.935 12 R CB -0.692 29.747 30.300 0.233 0.000 0.842 12 R HN 0.348 nan 8.270 nan 0.000 0.430 13 A N 0.549 123.435 122.820 0.109 0.000 1.902 13 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 13 A C 2.072 179.696 177.584 0.068 0.000 1.181 13 A CA 1.771 53.866 52.037 0.097 0.000 0.623 13 A CB -0.420 18.625 19.000 0.075 0.000 0.818 13 A HN 0.285 nan 8.150 nan 0.000 0.443 14 K N -1.059 119.364 120.400 0.037 0.000 2.280 14 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 14 K C 1.764 178.350 176.600 -0.023 0.000 1.047 14 K CA 1.825 58.119 56.287 0.011 0.000 0.942 14 K CB -0.189 32.311 32.500 0.000 0.000 0.739 14 K HN 0.486 nan 8.250 nan 0.000 0.457 15 T N -1.281 113.236 114.554 -0.060 0.000 3.053 15 T HA 0.084 4.434 4.350 -0.000 0.000 0.236 15 T C 0.860 175.405 174.700 -0.259 0.000 0.996 15 T CA 0.467 62.438 62.100 -0.214 0.000 1.185 15 T CB -0.024 68.617 68.868 -0.379 0.000 0.892 15 T HN 0.250 nan 8.240 nan 0.000 0.432 16 H N 0.538 119.643 119.070 0.058 0.000 2.586 16 H HA 0.372 4.928 4.556 -0.000 0.000 0.273 16 H C 1.280 176.643 175.328 0.057 0.000 0.997 16 H CA -0.244 55.836 56.048 0.052 0.000 1.177 16 H CB -0.133 29.666 29.762 0.061 0.000 1.471 16 H HN 0.291 nan 8.280 nan 0.000 0.538 17 G N 0.182 109.071 108.800 0.150 0.000 2.664 17 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.242 17 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.242 17 G C 0.767 175.769 174.900 0.171 0.000 1.225 17 G CA -0.436 44.758 45.100 0.158 0.000 0.849 17 G HN 0.309 nan 8.290 nan 0.000 0.581 18 F N 0.903 120.884 119.950 0.051 0.000 2.091 18 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 18 F C 2.783 178.601 175.800 0.031 0.000 1.103 18 F CA 1.643 59.668 58.000 0.040 0.000 1.228 18 F CB 0.203 39.224 39.000 0.034 0.000 0.984 18 F HN 0.275 nan 8.300 nan 0.000 0.477 19 R N 0.922 121.677 120.500 0.425 0.000 2.080 19 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 19 R C 2.472 178.849 176.300 0.128 0.000 1.137 19 R CA 1.397 57.670 56.100 0.288 0.000 0.943 19 R CB -1.700 28.702 30.300 0.170 0.000 0.846 19 R HN 0.449 nan 8.270 nan 0.000 0.431 20 A N 1.880 124.752 122.820 0.086 0.000 1.859 20 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 20 A C 2.170 179.752 177.584 -0.003 0.000 1.198 20 A CA 1.557 53.613 52.037 0.032 0.000 0.629 20 A CB -0.497 18.515 19.000 0.019 0.000 0.830 20 A HN 0.195 nan 8.150 nan 0.000 0.446 21 R N -1.191 119.293 120.500 -0.027 0.000 2.211 21 R HA -0.101 4.239 4.340 -0.000 0.000 0.240 21 R C 1.745 177.972 176.300 -0.122 0.000 1.144 21 R CA 1.238 57.289 56.100 -0.081 0.000 0.992 21 R CB -0.410 29.810 30.300 -0.132 0.000 0.869 21 R HN 0.519 nan 8.270 nan 0.000 0.462 22 M N -0.900 118.630 119.600 -0.118 0.000 2.501 22 M HA 0.006 4.486 4.480 -0.000 0.000 0.261 22 M C 2.002 178.285 176.300 -0.028 0.000 1.129 22 M CA 0.603 55.843 55.300 -0.100 0.000 1.126 22 M CB -0.272 32.291 32.600 -0.061 0.000 1.359 22 M HN 0.047 nan 8.290 nan 0.000 0.471 23 R N -0.160 120.335 120.500 -0.008 0.000 2.090 23 R HA -0.054 4.286 4.340 -0.000 0.000 0.228 23 R C 0.923 177.220 176.300 -0.005 0.000 1.110 23 R CA 1.069 57.171 56.100 0.004 0.000 0.973 23 R CB 0.114 30.420 30.300 0.010 0.000 0.869 23 R HN 0.243 nan 8.270 nan 0.000 0.440 24 T N -0.262 114.283 114.554 -0.014 0.000 2.907 24 T HA 0.266 4.616 4.350 -0.000 0.000 0.284 24 T C -1.822 172.867 174.700 -0.019 0.000 1.004 24 T CA -2.290 59.802 62.100 -0.014 0.000 1.063 24 T CB 1.769 70.629 68.868 -0.013 0.000 0.992 24 T HN -0.012 nan 8.240 nan 0.000 0.483 25 P HA 0.069 nan 4.420 nan 0.000 0.223 25 P C 1.479 178.769 177.300 -0.017 0.000 1.151 25 P CA 0.902 63.994 63.100 -0.014 0.000 0.787 25 P CB -0.241 31.454 31.700 -0.009 0.000 0.788 26 G N 0.665 109.456 108.800 -0.015 0.000 2.414 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 26 G C 1.864 176.751 174.900 -0.022 0.000 1.188 26 G CA 0.871 45.962 45.100 -0.014 0.000 0.783 26 G HN 0.328 nan 8.290 nan 0.000 0.537 27 G N 0.848 109.631 108.800 -0.028 0.000 2.586 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 27 G C 1.886 176.746 174.900 -0.066 0.000 1.216 27 G CA 1.049 46.122 45.100 -0.045 0.000 0.786 27 G HN 0.435 nan 8.290 nan 0.000 0.583 28 R N -0.074 120.386 120.500 -0.067 0.000 2.133 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.247 28 R C 2.628 178.894 176.300 -0.056 0.000 1.151 28 R CA 1.365 57.420 56.100 -0.075 0.000 0.971 28 R CB -0.169 30.101 30.300 -0.050 0.000 0.866 28 R HN 0.174 nan 8.270 nan 0.000 0.447 29 K N 0.358 120.735 120.400 -0.038 0.000 2.097 29 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 29 K C 2.116 178.699 176.600 -0.029 0.000 1.050 29 K CA 0.971 57.242 56.287 -0.027 0.000 0.938 29 K CB -0.333 32.156 32.500 -0.018 0.000 0.718 29 K HN 0.069 nan 8.250 nan 0.000 0.442 30 V N 2.072 121.966 119.914 -0.033 0.000 2.287 30 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 30 V C 2.504 178.573 176.094 -0.042 0.000 1.053 30 V CA 1.323 63.604 62.300 -0.031 0.000 1.027 30 V CB -0.489 31.318 31.823 -0.027 0.000 0.646 30 V HN 0.171 nan 8.190 nan 0.000 0.447 31 L N 0.294 121.473 121.223 -0.073 0.000 1.990 31 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 31 L C 2.527 179.372 176.870 -0.043 0.000 1.072 31 L CA 2.618 57.406 54.840 -0.087 0.000 0.755 31 L CB -1.327 40.634 42.059 -0.163 0.000 0.889 31 L HN 0.473 nan 8.230 nan 0.000 0.432 32 K N -0.141 120.238 120.400 -0.036 0.000 2.063 32 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 32 K C 2.248 178.844 176.600 -0.007 0.000 1.048 32 K CA 1.486 57.764 56.287 -0.016 0.000 0.928 32 K CB -0.030 32.462 32.500 -0.014 0.000 0.713 32 K HN 0.167 nan 8.250 nan 0.000 0.442 33 R N -0.144 120.350 120.500 -0.010 0.000 2.073 33 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 33 R C 2.453 178.754 176.300 0.002 0.000 1.134 33 R CA 1.331 57.428 56.100 -0.004 0.000 0.952 33 R CB -0.126 30.169 30.300 -0.008 0.000 0.850 33 R HN 0.116 nan 8.270 nan 0.000 0.433 34 R N 0.534 121.034 120.500 0.001 0.000 2.081 34 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 34 R C 2.170 178.488 176.300 0.030 0.000 1.131 34 R CA 1.327 57.435 56.100 0.013 0.000 0.960 34 R CB -0.541 29.766 30.300 0.011 0.000 0.856 34 R HN 0.287 nan 8.270 nan 0.000 0.436 35 R N 0.243 120.759 120.500 0.026 0.000 2.066 35 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 35 R C 2.362 178.684 176.300 0.037 0.000 1.131 35 R CA 1.287 57.410 56.100 0.039 0.000 0.955 35 R CB -0.272 30.047 30.300 0.031 0.000 0.851 35 R HN 0.349 nan 8.270 nan 0.000 0.432 36 Q N 0.993 120.807 119.800 0.025 0.000 2.030 36 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 36 Q C 2.096 178.112 176.000 0.027 0.000 0.986 36 Q CA 1.705 57.521 55.803 0.022 0.000 0.843 36 Q CB -0.009 28.736 28.738 0.013 0.000 0.904 36 Q HN 0.131 nan 8.270 nan 0.000 0.420 37 K N -0.808 119.606 120.400 0.024 0.000 2.280 37 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 37 K C 0.553 177.178 176.600 0.042 0.000 1.047 37 K CA 1.107 57.407 56.287 0.022 0.000 0.942 37 K CB -0.109 32.397 32.500 0.010 0.000 0.739 37 K HN 0.458 nan 8.250 nan 0.000 0.457 38 G N 1.666 110.504 108.800 0.064 0.000 2.165 38 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 38 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 38 G C -0.396 174.608 174.900 0.173 0.000 1.035 38 G CA -0.121 45.044 45.100 0.110 0.000 0.744 38 G HN 0.238 nan 8.290 nan 0.000 0.501 39 R N -1.276 119.302 120.500 0.130 0.000 2.679 39 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 39 R C 0.942 177.433 176.300 0.318 0.000 1.044 39 R CA -0.007 56.180 56.100 0.145 0.000 1.105 39 R CB 0.252 30.596 30.300 0.072 0.000 0.989 39 R HN 0.319 nan 8.270 nan 0.000 0.447 40 W N 1.389 122.693 121.300 0.006 0.000 2.905 40 W HA 0.076 4.736 4.660 -0.000 0.000 0.251 40 W C 0.266 176.796 176.519 0.018 0.000 1.305 40 W CA 0.122 57.473 57.345 0.010 0.000 1.465 40 W CB 0.087 29.550 29.460 0.006 0.000 1.122 40 W HN 0.257 nan 8.180 nan 0.000 0.659 41 R N 0.418 121.056 120.500 0.229 0.000 2.575 41 R HA 0.217 4.557 4.340 -0.000 0.000 0.292 41 R C 0.657 177.023 176.300 0.110 0.000 1.246 41 R CA -0.345 55.845 56.100 0.151 0.000 0.973 41 R CB 0.693 31.067 30.300 0.124 0.000 1.187 41 R HN -0.084 nan 8.270 nan 0.000 0.478 42 L N 0.491 121.783 121.223 0.115 0.000 2.549 42 L HA -0.008 4.332 4.340 -0.000 0.000 0.230 42 L C 0.673 177.586 176.870 0.072 0.000 1.162 42 L CA 1.078 55.968 54.840 0.083 0.000 0.834 42 L CB -0.135 41.980 42.059 0.092 0.000 0.947 42 L HN 0.535 nan 8.230 nan 0.000 0.452 43 T N -1.601 113.011 114.554 0.097 0.000 3.087 43 T HA 0.328 4.678 4.350 -0.000 0.000 0.351 43 T C -2.632 172.125 174.700 0.096 0.000 1.520 43 T CA -1.000 61.161 62.100 0.103 0.000 1.111 43 T CB 1.603 70.570 68.868 0.164 0.000 1.353 43 T HN -0.277 nan 8.240 nan 0.000 0.481 44 P HA 0.421 nan 4.420 nan 0.000 0.265 44 P C -0.810 176.542 177.300 0.087 0.000 1.187 44 P CA -0.210 62.928 63.100 0.064 0.000 0.766 44 P CB 0.288 32.028 31.700 0.066 0.000 0.820 45 A N 2.219 125.083 122.820 0.073 0.000 2.272 45 A HA 0.645 4.965 4.320 -0.000 0.000 0.275 45 A C -0.390 177.242 177.584 0.080 0.000 1.096 45 A CA -0.233 51.849 52.037 0.074 0.000 0.822 45 A CB 0.580 19.618 19.000 0.063 0.000 1.088 45 A HN 0.386 nan 8.150 nan 0.000 0.495 46 V N 0.188 120.144 119.914 0.071 0.000 3.204 46 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 46 V C 0.081 176.207 176.094 0.053 0.000 1.328 46 V CA -0.816 61.527 62.300 0.070 0.000 1.035 46 V CB 2.038 33.906 31.823 0.075 0.000 1.095 46 V HN 1.044 nan 8.190 nan 0.000 0.442 47 R N 0.566 121.097 120.500 0.050 0.000 1.866 47 R HA 0.456 4.796 4.340 -0.000 0.000 0.115 47 R C 0.378 176.696 176.300 0.030 0.000 1.738 47 R CA -0.673 55.449 56.100 0.038 0.000 1.723 47 R CB -0.112 30.211 30.300 0.038 0.000 1.274 47 R HN 0.599 nan 8.270 nan 0.000 0.535 48 K N 0.000 120.415 120.400 0.026 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.298 56.287 0.019 0.000 0.838 48 K CB 0.000 32.510 32.500 0.016 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543