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 2wwq_1_6 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 0.000 176.309 176.300 0.016 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 0.012 0.000 1.302 2 K N 1.586 121.996 120.400 0.018 0.000 2.402 2 K HA 0.383 4.703 4.320 0.000 0.000 0.285 2 K C -0.677 175.942 176.600 0.031 0.000 1.054 2 K CA 0.432 56.733 56.287 0.023 0.000 1.001 2 K CB 0.338 32.852 32.500 0.022 0.000 0.946 2 K HN 0.574 nan 8.250 nan 0.000 0.473 3 R N 2.267 122.791 120.500 0.041 0.000 2.606 3 R HA 0.273 4.614 4.340 0.000 0.000 0.249 3 R C 1.022 177.366 176.300 0.074 0.000 1.127 3 R CA -0.436 55.697 56.100 0.056 0.000 1.133 3 R CB 0.190 30.530 30.300 0.066 0.000 1.243 3 R HN 0.716 nan 8.270 nan 0.000 0.558 4 T N 0.470 115.078 114.554 0.089 0.000 2.737 4 T HA -0.044 4.306 4.350 0.000 0.000 0.265 4 T C 0.653 175.432 174.700 0.132 0.000 1.038 4 T CA 1.149 63.296 62.100 0.077 0.000 1.144 4 T CB -0.099 68.795 68.868 0.044 0.000 0.866 4 T HN 0.400 nan 8.240 nan 0.000 0.434 5 F N 2.807 122.758 119.950 0.003 0.000 2.313 5 F HA 0.369 4.897 4.527 0.000 0.000 0.369 5 F C 0.105 175.908 175.800 0.004 0.000 1.109 5 F CA -1.109 56.892 58.000 0.002 0.000 1.132 5 F CB 0.408 39.406 39.000 -0.003 0.000 1.291 5 F HN -0.009 nan 8.300 nan 0.000 0.496 6 Q N 8.952 128.955 119.800 0.337 0.000 2.309 6 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 6 Q C -2.576 173.568 176.000 0.240 0.000 1.023 6 Q CA -1.919 54.002 55.803 0.197 0.000 0.758 6 Q CB 2.277 31.081 28.738 0.110 0.000 1.247 6 Q HN 0.425 nan 8.270 nan 0.000 0.455 7 P HA 0.400 nan 4.420 nan 0.000 0.278 7 P C -1.125 176.246 177.300 0.118 0.000 1.258 7 P CA -0.590 62.637 63.100 0.212 0.000 0.811 7 P CB 1.318 33.114 31.700 0.161 0.000 1.063 8 S N -0.333 115.433 115.700 0.110 0.000 2.428 8 S HA 0.105 4.575 4.470 0.000 0.000 0.269 8 S C 0.854 175.503 174.600 0.082 0.000 1.026 8 S CA -0.570 57.677 58.200 0.078 0.000 1.019 8 S CB 0.657 63.896 63.200 0.065 0.000 1.191 8 S HN 0.185 nan 8.310 nan 0.000 0.429 9 V N 4.091 124.046 119.914 0.068 0.000 2.469 9 V HA -0.190 3.931 4.120 0.000 0.000 0.251 9 V C 2.117 178.247 176.094 0.061 0.000 1.064 9 V CA 1.856 64.195 62.300 0.066 0.000 1.066 9 V CB -0.717 31.135 31.823 0.049 0.000 0.667 9 V HN 0.758 nan 8.190 nan 0.000 0.461 10 L N -0.433 120.820 121.223 0.049 0.000 1.948 10 L HA -0.205 4.135 4.340 0.000 0.000 0.212 10 L C 2.649 179.545 176.870 0.042 0.000 1.074 10 L CA 1.957 56.821 54.840 0.039 0.000 0.753 10 L CB -0.700 41.377 42.059 0.030 0.000 0.888 10 L HN 0.185 nan 8.230 nan 0.000 0.432 11 K N -0.338 120.088 120.400 0.044 0.000 2.034 11 K HA -0.300 4.020 4.320 0.000 0.000 0.214 11 K C 2.206 178.845 176.600 0.065 0.000 1.051 11 K CA 1.992 58.303 56.287 0.040 0.000 0.931 11 K CB -0.323 32.205 32.500 0.047 0.000 0.715 11 K HN 0.177 nan 8.250 nan 0.000 0.446 12 R N 1.239 121.819 120.500 0.133 0.000 2.097 12 R HA -0.201 4.139 4.340 0.000 0.000 0.236 12 R C 1.844 178.263 176.300 0.199 0.000 1.135 12 R CA 2.287 58.545 56.100 0.263 0.000 0.934 12 R CB -0.276 30.131 30.300 0.178 0.000 0.846 12 R HN 0.183 nan 8.270 nan 0.000 0.431 13 N N 0.353 119.123 118.700 0.116 0.000 2.258 13 N HA -0.153 4.587 4.740 0.000 0.000 0.187 13 N C 0.415 175.956 175.510 0.052 0.000 1.012 13 N CA 1.312 54.415 53.050 0.087 0.000 0.870 13 N CB -0.063 38.464 38.487 0.067 0.000 0.977 13 N HN 0.304 nan 8.380 nan 0.000 0.434 14 R N -0.708 119.804 120.500 0.019 0.000 2.997 14 R HA 0.335 4.675 4.340 0.000 0.000 0.358 14 R C -0.050 176.204 176.300 -0.078 0.000 1.191 14 R CA -0.001 56.089 56.100 -0.017 0.000 1.113 14 R CB 0.515 30.810 30.300 -0.009 0.000 1.433 14 R HN -0.084 nan 8.270 nan 0.000 0.584 15 S N -1.258 114.349 115.700 -0.155 0.000 2.708 15 S HA 0.091 4.561 4.470 0.000 0.000 0.214 15 S C -0.352 173.797 174.600 -0.753 0.000 0.820 15 S CA -0.267 57.699 58.200 -0.391 0.000 1.439 15 S CB 0.101 63.029 63.200 -0.453 0.000 1.275 15 S HN 0.633 nan 8.310 nan 0.000 0.588 16 H N -0.518 118.558 119.070 0.011 0.000 3.427 16 H HA 0.300 4.856 4.556 0.000 0.000 0.262 16 H C 0.782 176.130 175.328 0.034 0.000 1.148 16 H CA -0.077 55.980 56.048 0.014 0.000 1.048 16 H CB 0.174 29.943 29.762 0.011 0.000 2.325 16 H HN 0.271 nan 8.280 nan 0.000 0.768 17 G N -0.171 108.689 108.800 0.100 0.000 2.614 17 G HA2 0.050 4.011 3.960 0.000 0.000 0.239 17 G HA3 0.050 4.011 3.960 0.000 0.000 0.239 17 G C 0.544 175.516 174.900 0.121 0.000 1.240 17 G CA -0.251 44.916 45.100 0.112 0.000 0.842 17 G HN 0.344 nan 8.290 nan 0.000 0.584 18 F N 0.518 120.483 119.950 0.025 0.000 2.187 18 F HA 0.103 4.630 4.527 0.000 0.000 0.295 18 F C 2.542 178.349 175.800 0.012 0.000 1.091 18 F CA 1.037 59.049 58.000 0.019 0.000 1.308 18 F CB 0.274 39.284 39.000 0.017 0.000 1.030 18 F HN 0.347 nan 8.300 nan 0.000 0.487 19 R N -0.125 120.440 120.500 0.108 0.000 2.317 19 R HA 0.276 4.617 4.340 0.000 0.000 0.208 19 R C 1.200 177.477 176.300 -0.038 0.000 0.914 19 R CA 0.539 56.654 56.100 0.025 0.000 1.060 19 R CB 0.039 30.422 30.300 0.137 0.000 1.015 19 R HN 0.295 nan 8.270 nan 0.000 0.498 20 A N 0.826 123.622 122.820 -0.039 0.000 2.430 20 A HA 0.215 4.535 4.320 0.000 0.000 0.243 20 A C 0.453 177.990 177.584 -0.078 0.000 1.254 20 A CA -0.170 51.838 52.037 -0.048 0.000 0.914 20 A CB 0.375 19.357 19.000 -0.030 0.000 0.998 20 A HN 0.058 nan 8.150 nan 0.000 0.515 21 R N -1.106 119.315 120.500 -0.132 0.000 2.687 21 R HA 0.438 4.778 4.340 0.000 0.000 0.264 21 R C -0.710 175.442 176.300 -0.247 0.000 1.715 21 R CA -0.051 55.963 56.100 -0.143 0.000 1.633 21 R CB 0.681 30.919 30.300 -0.103 0.000 1.353 21 R HN 0.233 nan 8.270 nan 0.000 0.653 22 M N -0.272 119.208 119.600 -0.200 0.000 3.011 22 M HA 0.303 4.783 4.480 0.000 0.000 0.478 22 M C -0.318 175.900 176.300 -0.136 0.000 1.360 22 M CA 0.298 55.454 55.300 -0.240 0.000 0.835 22 M CB 1.591 34.014 32.600 -0.295 0.000 1.749 22 M HN 0.367 nan 8.290 nan 0.000 0.594 23 A N -1.568 121.194 122.820 -0.097 0.000 2.664 23 A HA 0.571 4.891 4.320 0.000 0.000 0.222 23 A C 0.551 178.104 177.584 -0.052 0.000 1.320 23 A CA 0.498 52.496 52.037 -0.065 0.000 1.029 23 A CB 0.474 19.442 19.000 -0.054 0.000 1.318 23 A HN 0.271 nan 8.150 nan 0.000 0.589 24 T N -1.133 113.387 114.554 -0.057 0.000 2.893 24 T HA 0.422 4.772 4.350 0.000 0.000 0.293 24 T C 0.786 175.460 174.700 -0.043 0.000 1.027 24 T CA -0.101 61.973 62.100 -0.043 0.000 0.988 24 T CB 1.744 70.590 68.868 -0.037 0.000 1.043 24 T HN 0.117 nan 8.240 nan 0.000 0.461 25 K N 3.528 123.908 120.400 -0.033 0.000 2.089 25 K HA -0.193 4.127 4.320 0.000 0.000 0.210 25 K C 1.626 178.209 176.600 -0.028 0.000 1.048 25 K CA 3.045 59.315 56.287 -0.028 0.000 0.926 25 K CB -0.456 32.032 32.500 -0.020 0.000 0.714 25 K HN 0.796 nan 8.250 nan 0.000 0.448 26 N N -1.294 117.390 118.700 -0.027 0.000 2.135 26 N HA -0.040 4.700 4.740 0.000 0.000 0.186 26 N C 1.498 176.991 175.510 -0.028 0.000 1.027 26 N CA 1.139 54.175 53.050 -0.023 0.000 0.849 26 N CB -0.899 37.577 38.487 -0.019 0.000 1.002 26 N HN 0.155 nan 8.380 nan 0.000 0.425 27 G N -0.640 108.136 108.800 -0.039 0.000 3.325 27 G HA2 0.126 4.086 3.960 0.000 0.000 0.242 27 G HA3 0.126 4.086 3.960 0.000 0.000 0.242 27 G C 0.581 175.433 174.900 -0.079 0.000 1.120 27 G CA -0.346 44.720 45.100 -0.056 0.000 1.778 27 G HN 0.288 nan 8.290 nan 0.000 0.610 28 R N -1.590 118.874 120.500 -0.061 0.000 2.880 28 R HA 0.062 4.402 4.340 0.000 0.000 0.156 28 R C 1.905 178.183 176.300 -0.035 0.000 0.884 28 R CA -0.041 56.020 56.100 -0.064 0.000 1.623 28 R CB -0.134 30.134 30.300 -0.054 0.000 1.687 28 R HN 0.386 nan 8.270 nan 0.000 0.538 29 Q N 1.368 121.153 119.800 -0.024 0.000 2.226 29 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 29 Q C 1.586 177.583 176.000 -0.005 0.000 0.975 29 Q CA 1.483 57.279 55.803 -0.012 0.000 0.866 29 Q CB 0.206 28.938 28.738 -0.011 0.000 0.915 29 Q HN 0.117 nan 8.270 nan 0.000 0.440 30 V N 0.840 120.749 119.914 -0.009 0.000 2.261 30 V HA -0.301 3.819 4.120 0.000 0.000 0.246 30 V C 2.275 178.378 176.094 0.016 0.000 1.047 30 V CA 1.735 64.036 62.300 0.002 0.000 1.015 30 V CB -0.580 31.242 31.823 -0.002 0.000 0.642 30 V HN 0.403 nan 8.190 nan 0.000 0.446 31 L N 0.240 121.471 121.223 0.013 0.000 2.042 31 L HA -0.186 4.154 4.340 0.000 0.000 0.210 31 L C 2.753 179.651 176.870 0.047 0.000 1.076 31 L CA 1.677 56.546 54.840 0.048 0.000 0.749 31 L CB -0.944 41.144 42.059 0.049 0.000 0.893 31 L HN 0.355 nan 8.230 nan 0.000 0.432 32 A N 0.171 123.006 122.820 0.025 0.000 1.865 32 A HA -0.219 4.101 4.320 0.000 0.000 0.217 32 A C 2.369 179.966 177.584 0.021 0.000 1.191 32 A CA 1.635 53.685 52.037 0.021 0.000 0.623 32 A CB -0.516 18.491 19.000 0.011 0.000 0.826 32 A HN 0.299 nan 8.150 nan 0.000 0.444 33 R N -0.054 120.456 120.500 0.017 0.000 2.148 33 R HA -0.181 4.159 4.340 0.000 0.000 0.230 33 R C 1.405 177.717 176.300 0.020 0.000 1.120 33 R CA 1.864 57.974 56.100 0.016 0.000 0.902 33 R CB -0.491 29.817 30.300 0.012 0.000 0.839 33 R HN 0.685 nan 8.270 nan 0.000 0.431 34 R N 1.277 121.793 120.500 0.026 0.000 4.559 34 R HA 0.070 4.410 4.340 0.000 0.000 0.177 34 R C 0.885 177.208 176.300 0.038 0.000 1.875 34 R CA 0.564 56.683 56.100 0.031 0.000 1.509 34 R CB 0.094 30.414 30.300 0.034 0.000 1.395 34 R HN 0.286 nan 8.270 nan 0.000 0.830 35 R N -0.189 120.330 120.500 0.031 0.000 2.760 35 R HA 0.066 4.407 4.340 0.000 0.000 0.065 35 R C 0.795 177.109 176.300 0.023 0.000 0.816 35 R CA 0.577 56.696 56.100 0.031 0.000 2.689 35 R CB -0.640 29.686 30.300 0.043 0.000 1.401 35 R HN 0.333 nan 8.270 nan 0.000 0.503 36 A N 0.994 123.826 122.820 0.020 0.000 2.208 36 A HA 0.047 4.367 4.320 0.000 0.000 0.209 36 A C 1.703 179.295 177.584 0.013 0.000 1.161 36 A CA 0.953 52.999 52.037 0.015 0.000 0.782 36 A CB 0.007 19.015 19.000 0.013 0.000 0.816 36 A HN 0.153 nan 8.150 nan 0.000 0.477 37 K N -1.065 119.343 120.400 0.014 0.000 2.352 37 K HA 0.227 4.547 4.320 0.000 0.000 0.194 37 K C 1.099 177.706 176.600 0.011 0.000 1.038 37 K CA 0.997 57.291 56.287 0.011 0.000 1.023 37 K CB -0.121 32.385 32.500 0.012 0.000 0.840 37 K HN 0.721 nan 8.250 nan 0.000 0.519 38 G N 0.746 109.554 108.800 0.014 0.000 2.176 38 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 38 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 38 G C -0.062 174.845 174.900 0.013 0.000 0.979 38 G CA 0.343 45.451 45.100 0.012 0.000 0.641 38 G HN 0.323 nan 8.290 nan 0.000 0.530 39 R N 0.456 120.965 120.500 0.015 0.000 2.267 39 R HA 0.558 4.898 4.340 0.000 0.000 0.319 39 R C 0.542 176.852 176.300 0.017 0.000 1.067 39 R CA 0.630 56.739 56.100 0.014 0.000 0.936 39 R CB 0.451 30.760 30.300 0.014 0.000 1.006 39 R HN 0.617 nan 8.270 nan 0.000 0.452 40 A N 5.617 128.444 122.820 0.012 0.000 2.992 40 A HA 0.165 4.485 4.320 0.000 0.000 0.263 40 A C 0.672 178.259 177.584 0.005 0.000 0.928 40 A CA -0.694 51.347 52.037 0.008 0.000 1.061 40 A CB 0.192 19.194 19.000 0.004 0.000 1.173 40 A HN 0.923 nan 8.150 nan 0.000 0.482 41 R N -0.615 119.891 120.500 0.009 0.000 2.279 41 R HA 0.564 4.904 4.340 0.000 0.000 0.195 41 R C 0.590 176.897 176.300 0.011 0.000 0.905 41 R CA 0.448 56.553 56.100 0.008 0.000 1.044 41 R CB -0.571 29.735 30.300 0.010 0.000 1.056 41 R HN 0.374 nan 8.270 nan 0.000 0.535 42 L N 0.302 121.539 121.223 0.022 0.000 6.783 42 L HA -0.339 4.001 4.340 0.000 0.000 0.053 42 L C 1.319 178.221 176.870 0.054 0.000 2.106 42 L CA 1.917 56.782 54.840 0.042 0.000 1.534 42 L CB -1.534 40.536 42.059 0.020 0.000 2.866 42 L HN 0.393 nan 8.230 nan 0.000 1.099 43 T N -2.245 112.350 114.554 0.068 0.000 3.081 43 T HA 0.431 4.781 4.350 0.000 0.000 0.250 43 T C 0.467 175.198 174.700 0.052 0.000 1.100 43 T CA 0.312 62.461 62.100 0.081 0.000 1.038 43 T CB 0.015 68.960 68.868 0.129 0.000 0.962 43 T HN 0.941 nan 8.240 nan 0.000 0.516 44 V N 0.702 120.637 119.914 0.034 0.000 5.775 44 V HA -0.127 3.993 4.120 0.000 0.000 0.276 44 V C 0.052 176.167 176.094 0.034 0.000 0.650 44 V CA 0.621 62.938 62.300 0.028 0.000 0.954 44 V CB -2.579 29.261 31.823 0.028 0.000 1.077 44 V HN 0.798 nan 8.190 nan 0.000 0.455 45 S N 1.974 117.688 115.700 0.024 0.000 2.541 45 S HA 0.611 5.081 4.470 0.000 0.000 0.271 45 S C -0.307 174.296 174.600 0.006 0.000 1.133 45 S CA -0.509 57.706 58.200 0.025 0.000 0.876 45 S CB 2.102 65.323 63.200 0.035 0.000 1.105 45 S HN 0.804 nan 8.310 nan 0.000 0.470 46 K N 0.000 120.404 120.400 0.007 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 46 K CB 0.000 32.501 32.500 0.002 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543