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 2awb_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 K N 1.276 121.686 120.400 0.018 0.000 2.250 2 K HA 0.541 4.861 4.320 -0.000 0.000 0.280 2 K C -0.530 176.090 176.600 0.034 0.000 1.098 2 K CA -0.408 55.892 56.287 0.023 0.000 0.916 2 K CB 0.685 33.195 32.500 0.015 0.000 1.209 2 K HN 0.416 nan 8.250 nan 0.000 0.461 3 R N 1.703 122.231 120.500 0.048 0.000 2.811 3 R HA -0.000 4.340 4.340 -0.000 0.000 0.265 3 R C -0.371 175.981 176.300 0.087 0.000 1.026 3 R CA 0.304 56.443 56.100 0.065 0.000 1.142 3 R CB 0.344 30.694 30.300 0.083 0.000 1.027 3 R HN 0.709 nan 8.270 nan 0.000 0.465 4 T N 1.467 116.076 114.554 0.092 0.000 2.987 4 T HA 0.391 4.741 4.350 -0.000 0.000 0.288 4 T C 0.146 174.980 174.700 0.223 0.000 0.981 4 T CA -0.303 61.864 62.100 0.110 0.000 1.031 4 T CB -0.196 68.715 68.868 0.072 0.000 0.976 4 T HN 0.538 nan 8.240 nan 0.000 0.612 5 F N 1.517 121.468 119.950 0.002 0.000 1.745 5 F HA 0.136 4.663 4.527 -0.000 0.000 0.246 5 F C -0.859 174.942 175.800 0.002 0.000 1.254 5 F CA 0.441 58.443 58.000 0.003 0.000 1.282 5 F CB -0.509 38.493 39.000 0.004 0.000 2.009 5 F HN 0.494 nan 8.300 nan 0.000 0.139 6 Q N 1.035 120.688 119.800 -0.245 0.000 1.770 6 Q HA -0.131 4.209 4.340 -0.000 0.000 0.062 6 Q C -2.439 173.112 176.000 -0.749 0.000 1.307 6 Q CA 1.173 56.763 55.803 -0.355 0.000 0.199 6 Q CB -1.938 26.686 28.738 -0.189 0.000 4.790 6 Q HN 0.374 nan 8.270 nan 0.000 0.301 7 P HA 0.162 nan 4.420 nan 0.000 0.311 7 P C -0.793 176.341 177.300 -0.277 0.000 1.395 7 P CA 0.713 63.571 63.100 -0.404 0.000 0.860 7 P CB 0.330 31.902 31.700 -0.213 0.000 2.148 8 S N -1.352 114.253 115.700 -0.159 0.000 3.600 8 S HA -0.074 4.396 4.470 -0.000 0.000 0.695 8 S C 0.411 174.964 174.600 -0.079 0.000 0.535 8 S CA 0.110 58.247 58.200 -0.104 0.000 1.453 8 S CB -1.594 61.546 63.200 -0.100 0.000 0.928 8 S HN 0.424 nan 8.310 nan 0.000 1.029 9 V N 4.495 124.377 119.914 -0.054 0.000 3.506 9 V HA 0.226 4.346 4.120 -0.000 0.000 0.263 9 V C 1.675 177.749 176.094 -0.034 0.000 1.203 9 V CA 1.509 63.788 62.300 -0.035 0.000 1.133 9 V CB -0.315 31.494 31.823 -0.023 0.000 0.802 9 V HN 1.019 nan 8.190 nan 0.000 0.459 10 L N -1.923 119.278 121.223 -0.035 0.000 2.416 10 L HA 0.404 4.744 4.340 -0.000 0.000 0.216 10 L C 2.251 179.101 176.870 -0.033 0.000 1.098 10 L CA 1.224 56.045 54.840 -0.032 0.000 0.840 10 L CB -0.602 41.441 42.059 -0.027 0.000 0.981 10 L HN 0.174 nan 8.230 nan 0.000 0.462 11 K N -0.065 120.314 120.400 -0.035 0.000 2.356 11 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 11 K C 2.167 178.753 176.600 -0.023 0.000 1.037 11 K CA 0.100 56.369 56.287 -0.030 0.000 1.014 11 K CB 0.266 32.745 32.500 -0.034 0.000 0.815 11 K HN 0.143 nan 8.250 nan 0.000 0.507 12 R N 1.480 121.966 120.500 -0.024 0.000 2.052 12 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 12 R C 1.721 178.005 176.300 -0.026 0.000 1.165 12 R CA 2.150 58.246 56.100 -0.006 0.000 0.939 12 R CB -1.099 29.204 30.300 0.005 0.000 0.834 12 R HN 0.187 nan 8.270 nan 0.000 0.435 13 N N 0.215 118.875 118.700 -0.068 0.000 2.242 13 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 13 N C 0.344 175.791 175.510 -0.105 0.000 1.005 13 N CA 1.266 54.237 53.050 -0.131 0.000 0.877 13 N CB -0.041 38.352 38.487 -0.157 0.000 0.983 13 N HN 0.222 nan 8.380 nan 0.000 0.439 14 R N -0.564 119.900 120.500 -0.061 0.000 4.054 14 R HA 0.087 4.427 4.340 -0.000 0.000 0.227 14 R C 0.659 176.944 176.300 -0.025 0.000 1.902 14 R CA 0.548 56.621 56.100 -0.045 0.000 1.590 14 R CB -0.187 30.094 30.300 -0.032 0.000 1.245 14 R HN 0.337 nan 8.270 nan 0.000 0.647 15 S N -1.839 113.852 115.700 -0.016 0.000 2.221 15 S HA -0.042 4.428 4.470 -0.000 0.000 0.264 15 S C -0.141 174.497 174.600 0.064 0.000 0.971 15 S CA -0.557 57.652 58.200 0.016 0.000 1.397 15 S CB 0.218 63.434 63.200 0.027 0.000 1.050 15 S HN 0.518 nan 8.310 nan 0.000 0.507 16 H N -0.728 118.282 119.070 -0.100 0.000 3.128 16 H HA 0.497 5.053 4.556 -0.000 0.000 0.336 16 H C -0.612 174.563 175.328 -0.255 0.000 1.026 16 H CA -0.082 55.891 56.048 -0.125 0.000 1.376 16 H CB 1.352 31.077 29.762 -0.063 0.000 1.882 16 H HN 0.762 nan 8.280 nan 0.000 0.479 17 G N 4.541 113.117 108.800 -0.373 0.000 3.268 17 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.233 17 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.233 17 G C 0.330 174.160 174.900 -1.783 0.000 3.485 17 G CA 0.006 44.375 45.100 -1.218 0.000 0.718 17 G HN 0.720 nan 8.290 nan 0.000 0.371 18 F N -1.119 118.870 119.950 0.065 0.000 2.797 18 F HA -0.444 4.083 4.527 0.000 0.000 0.473 18 F C 2.001 177.822 175.800 0.035 0.000 0.548 18 F CA 2.529 60.559 58.000 0.050 0.000 0.708 18 F CB -1.015 38.002 39.000 0.028 0.000 1.538 18 F HN 0.616 nan 8.300 nan 0.000 0.259 19 R N 1.734 122.165 120.500 -0.115 0.000 2.173 19 R HA 0.531 4.871 4.340 -0.000 0.000 0.208 19 R C 1.848 178.126 176.300 -0.035 0.000 1.035 19 R CA 1.144 57.237 56.100 -0.010 0.000 1.004 19 R CB -1.085 29.201 30.300 -0.023 0.000 0.917 19 R HN 0.404 nan 8.270 nan 0.000 0.462 20 A N 0.679 123.445 122.820 -0.091 0.000 2.021 20 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 20 A C 1.742 179.320 177.584 -0.010 0.000 1.163 20 A CA 0.316 52.323 52.037 -0.049 0.000 0.676 20 A CB -0.083 18.880 19.000 -0.062 0.000 0.818 20 A HN 0.114 nan 8.150 nan 0.000 0.453 21 R N -0.978 119.526 120.500 0.008 0.000 2.046 21 R HA 0.069 4.409 4.340 -0.000 0.000 0.223 21 R C 2.157 178.488 176.300 0.053 0.000 1.179 21 R CA 1.191 57.320 56.100 0.049 0.000 0.952 21 R CB -1.071 29.295 30.300 0.109 0.000 0.843 21 R HN 0.527 nan 8.270 nan 0.000 0.439 22 M N 1.306 120.953 119.600 0.080 0.000 2.260 22 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 22 M C 1.743 178.069 176.300 0.044 0.000 1.066 22 M CA 1.843 57.184 55.300 0.069 0.000 1.082 22 M CB -0.468 32.187 32.600 0.091 0.000 1.388 22 M HN 0.140 nan 8.290 nan 0.000 0.419 23 A N -0.421 122.419 122.820 0.034 0.000 2.015 23 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 23 A C 1.169 178.762 177.584 0.016 0.000 1.163 23 A CA 1.278 53.328 52.037 0.022 0.000 0.646 23 A CB -0.651 18.357 19.000 0.013 0.000 0.806 23 A HN 0.514 nan 8.150 nan 0.000 0.448 24 T N 0.006 114.570 114.554 0.016 0.000 2.907 24 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 24 T C 0.816 175.524 174.700 0.013 0.000 1.004 24 T CA -0.493 61.614 62.100 0.011 0.000 1.063 24 T CB 1.675 70.547 68.868 0.006 0.000 0.992 24 T HN 0.194 nan 8.240 nan 0.000 0.483 25 K N 2.449 122.855 120.400 0.010 0.000 1.969 25 K HA -0.160 4.160 4.320 -0.000 0.000 0.223 25 K C 2.141 178.747 176.600 0.010 0.000 1.048 25 K CA 2.026 58.319 56.287 0.010 0.000 0.983 25 K CB -0.649 31.855 32.500 0.007 0.000 0.738 25 K HN 0.732 nan 8.250 nan 0.000 0.446 26 N N 0.098 118.802 118.700 0.006 0.000 2.348 26 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 26 N C 1.777 177.291 175.510 0.007 0.000 1.019 26 N CA 1.534 54.586 53.050 0.004 0.000 0.880 26 N CB -0.953 37.534 38.487 -0.001 0.000 0.965 26 N HN 0.261 nan 8.380 nan 0.000 0.437 27 G N 0.560 109.366 108.800 0.009 0.000 2.469 27 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 27 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 27 G C 1.665 176.584 174.900 0.031 0.000 1.136 27 G CA 0.403 45.513 45.100 0.015 0.000 0.759 27 G HN 0.218 nan 8.290 nan 0.000 0.562 28 R N 0.172 120.692 120.500 0.033 0.000 2.148 28 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 28 R C 2.672 178.994 176.300 0.036 0.000 1.103 28 R CA 1.078 57.203 56.100 0.042 0.000 0.983 28 R CB -0.273 30.048 30.300 0.035 0.000 0.874 28 R HN 0.546 nan 8.270 nan 0.000 0.451 29 Q N -0.370 119.445 119.800 0.024 0.000 2.119 29 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 29 Q C 2.087 178.099 176.000 0.020 0.000 0.972 29 Q CA 1.278 57.092 55.803 0.019 0.000 0.847 29 Q CB 0.031 28.775 28.738 0.011 0.000 0.903 29 Q HN 0.103 nan 8.270 nan 0.000 0.433 30 V N 1.031 120.955 119.914 0.018 0.000 2.370 30 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 30 V C 2.015 178.130 176.094 0.035 0.000 1.068 30 V CA 1.489 63.797 62.300 0.013 0.000 1.061 30 V CB -0.458 31.362 31.823 -0.005 0.000 0.656 30 V HN 0.275 nan 8.190 nan 0.000 0.455 31 L N 0.020 121.277 121.223 0.058 0.000 2.179 31 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 31 L C 2.505 179.403 176.870 0.046 0.000 1.096 31 L CA 1.931 56.815 54.840 0.073 0.000 0.779 31 L CB -1.068 41.046 42.059 0.093 0.000 0.922 31 L HN 0.269 nan 8.230 nan 0.000 0.443 32 A N -1.015 121.825 122.820 0.034 0.000 1.970 32 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 32 A C 2.313 179.908 177.584 0.018 0.000 1.170 32 A CA 0.721 52.772 52.037 0.023 0.000 0.645 32 A CB -0.271 18.741 19.000 0.018 0.000 0.816 32 A HN 0.173 nan 8.150 nan 0.000 0.447 33 R N 0.046 120.556 120.500 0.017 0.000 2.152 33 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 33 R C 2.002 178.311 176.300 0.014 0.000 1.117 33 R CA 1.292 57.399 56.100 0.012 0.000 0.981 33 R CB -0.404 29.900 30.300 0.006 0.000 0.870 33 R HN 0.610 nan 8.270 nan 0.000 0.451 34 R N -0.556 119.957 120.500 0.022 0.000 2.015 34 R HA 0.155 4.495 4.340 -0.000 0.000 0.212 34 R C 2.288 178.602 176.300 0.023 0.000 1.304 34 R CA -0.015 56.100 56.100 0.026 0.000 1.040 34 R CB -0.406 29.918 30.300 0.041 0.000 0.915 34 R HN -0.056 nan 8.270 nan 0.000 0.465 35 R N 1.433 121.950 120.500 0.027 0.000 2.103 35 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 35 R C 2.305 178.612 176.300 0.012 0.000 1.132 35 R CA 2.313 58.424 56.100 0.018 0.000 0.925 35 R CB -0.985 29.326 30.300 0.017 0.000 0.842 35 R HN 0.349 nan 8.270 nan 0.000 0.430 36 A N 0.769 123.597 122.820 0.013 0.000 1.825 36 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 36 A C 2.066 179.655 177.584 0.008 0.000 1.206 36 A CA 1.419 53.461 52.037 0.009 0.000 0.609 36 A CB -0.579 18.426 19.000 0.009 0.000 0.851 36 A HN 0.123 nan 8.150 nan 0.000 0.445 37 K N 0.015 120.421 120.400 0.009 0.000 1.969 37 K HA -0.097 4.223 4.320 -0.000 0.000 0.216 37 K C 1.490 178.095 176.600 0.007 0.000 1.048 37 K CA 1.589 57.880 56.287 0.007 0.000 0.948 37 K CB -1.193 31.311 32.500 0.007 0.000 0.726 37 K HN 0.434 nan 8.250 nan 0.000 0.442 38 G N -0.178 108.628 108.800 0.009 0.000 2.580 38 G HA2 0.150 4.110 3.960 -0.000 0.000 0.225 38 G HA3 0.150 4.110 3.960 -0.000 0.000 0.225 38 G C -0.015 174.890 174.900 0.009 0.000 1.521 38 G CA -0.015 45.090 45.100 0.009 0.000 1.068 38 G HN 0.343 nan 8.290 nan 0.000 0.564 39 R N -1.067 119.438 120.500 0.010 0.000 2.534 39 R HA 0.427 4.767 4.340 -0.000 0.000 0.438 39 R C 0.429 176.735 176.300 0.010 0.000 0.913 39 R CA 0.068 56.173 56.100 0.008 0.000 1.130 39 R CB 0.299 30.603 30.300 0.006 0.000 1.611 39 R HN 0.605 nan 8.270 nan 0.000 0.571 40 A N 1.482 124.311 122.820 0.015 0.000 2.583 40 A HA -0.066 4.254 4.320 -0.000 0.000 0.249 40 A C 1.041 178.635 177.584 0.016 0.000 1.035 40 A CA 0.296 52.345 52.037 0.020 0.000 0.777 40 A CB 0.192 19.211 19.000 0.032 0.000 0.942 40 A HN 0.401 nan 8.150 nan 0.000 0.516 41 R N 0.434 120.943 120.500 0.014 0.000 2.096 41 R HA -0.064 4.276 4.340 -0.000 0.000 0.240 41 R C -0.223 176.082 176.300 0.007 0.000 1.139 41 R CA 1.463 57.567 56.100 0.008 0.000 0.952 41 R CB -0.207 30.097 30.300 0.007 0.000 0.854 41 R HN 0.611 nan 8.270 nan 0.000 0.436 42 L N -0.066 121.168 121.223 0.019 0.000 2.751 42 L HA 0.147 4.487 4.340 -0.000 0.000 0.261 42 L C -1.572 175.331 176.870 0.055 0.000 0.927 42 L CA -0.047 54.808 54.840 0.024 0.000 0.968 42 L CB 2.240 44.305 42.059 0.010 0.000 1.432 42 L HN 0.140 nan 8.230 nan 0.000 0.439 43 T N 2.010 116.618 114.554 0.089 0.000 3.160 43 T HA 0.697 5.047 4.350 -0.000 0.000 0.344 43 T C -0.986 173.859 174.700 0.242 0.000 0.981 43 T CA -0.191 61.992 62.100 0.139 0.000 1.170 43 T CB 0.534 69.476 68.868 0.123 0.000 1.016 43 T HN 1.283 nan 8.240 nan 0.000 0.492 44 V N -1.176 118.849 119.914 0.186 0.000 4.318 44 V HA 0.692 4.812 4.120 -0.000 0.000 0.237 44 V C -0.504 175.484 176.094 -0.177 0.000 1.111 44 V CA -0.656 61.672 62.300 0.047 0.000 1.203 44 V CB -0.130 31.993 31.823 0.500 0.000 0.787 44 V HN 0.884 nan 8.190 nan 0.000 0.476 45 S N 2.020 117.367 115.700 -0.588 0.000 2.979 45 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 45 S C -0.675 173.766 174.600 -0.265 0.000 1.250 45 S CA -0.662 57.361 58.200 -0.295 0.000 1.148 45 S CB 1.157 64.322 63.200 -0.059 0.000 1.409 45 S HN 0.832 nan 8.310 nan 0.000 0.517 46 K N 0.000 120.346 120.400 -0.090 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 46 K CB 0.000 32.502 32.500 0.004 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543