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 3ofq_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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 3.011 123.418 120.400 0.010 0.000 2.367 2 K HA 0.052 4.372 4.320 0.000 0.000 0.275 2 K C -0.602 176.013 176.600 0.025 0.000 1.125 2 K CA 0.287 56.583 56.287 0.015 0.000 1.133 2 K CB 0.315 32.824 32.500 0.015 0.000 0.875 2 K HN 0.481 nan 8.250 nan 0.000 0.467 3 R N 2.056 122.575 120.500 0.031 0.000 2.539 3 R HA 0.007 4.347 4.340 0.000 0.000 0.275 3 R C 1.424 177.772 176.300 0.079 0.000 1.077 3 R CA 0.257 56.387 56.100 0.050 0.000 1.097 3 R CB 0.836 31.168 30.300 0.053 0.000 1.018 3 R HN 0.812 nan 8.270 nan 0.000 0.483 4 T N -0.518 114.083 114.554 0.078 0.000 2.869 4 T HA -0.163 4.187 4.350 0.000 0.000 0.270 4 T C 0.962 175.740 174.700 0.131 0.000 1.082 4 T CA 0.999 63.143 62.100 0.074 0.000 1.123 4 T CB -0.139 68.754 68.868 0.041 0.000 0.856 4 T HN 0.510 nan 8.240 nan 0.000 0.499 5 F N 2.326 122.270 119.950 -0.011 0.000 2.405 5 F HA 0.390 4.917 4.527 -0.000 0.000 0.355 5 F C -0.322 175.470 175.800 -0.014 0.000 1.121 5 F CA -1.268 56.722 58.000 -0.015 0.000 1.112 5 F CB 0.638 39.630 39.000 -0.015 0.000 1.126 5 F HN -0.022 nan 8.300 nan 0.000 0.481 6 Q N 8.137 128.229 119.800 0.486 0.000 2.650 6 Q HA 0.237 4.577 4.340 0.000 0.000 0.239 6 Q C -2.353 173.749 176.000 0.170 0.000 0.893 6 Q CA -1.651 54.249 55.803 0.161 0.000 0.755 6 Q CB 1.650 30.443 28.738 0.092 0.000 1.349 6 Q HN 0.544 nan 8.270 nan 0.000 0.461 7 P HA 0.088 nan 4.420 nan 0.000 0.267 7 P C -0.468 176.873 177.300 0.067 0.000 1.201 7 P CA 0.070 63.222 63.100 0.087 0.000 0.775 7 P CB 0.614 32.244 31.700 -0.117 0.000 0.854 8 S N -0.898 114.849 115.700 0.078 0.000 2.856 8 S HA 0.010 4.480 4.470 0.000 0.000 0.140 8 S C 0.508 175.133 174.600 0.041 0.000 0.931 8 S CA -0.452 57.775 58.200 0.045 0.000 0.993 8 S CB -0.686 62.538 63.200 0.040 0.000 1.688 8 S HN 0.272 nan 8.310 nan 0.000 0.529 9 V N 2.181 122.119 119.914 0.039 0.000 2.353 9 V HA -0.292 3.828 4.120 0.000 0.000 0.260 9 V C 2.028 178.141 176.094 0.032 0.000 1.091 9 V CA 2.782 65.104 62.300 0.037 0.000 1.088 9 V CB -0.471 31.370 31.823 0.030 0.000 0.672 9 V HN 0.833 nan 8.190 nan 0.000 0.455 10 L N -0.622 120.618 121.223 0.027 0.000 2.042 10 L HA -0.241 4.099 4.340 0.000 0.000 0.210 10 L C 2.559 179.447 176.870 0.029 0.000 1.076 10 L CA 2.613 57.469 54.840 0.026 0.000 0.749 10 L CB -0.328 41.744 42.059 0.021 0.000 0.893 10 L HN 0.418 nan 8.230 nan 0.000 0.432 11 K N -0.421 119.996 120.400 0.028 0.000 2.141 11 K HA -0.159 4.161 4.320 0.000 0.000 0.202 11 K C 2.327 178.940 176.600 0.022 0.000 1.045 11 K CA 0.479 56.783 56.287 0.028 0.000 0.971 11 K CB -0.099 32.415 32.500 0.024 0.000 0.795 11 K HN 0.114 nan 8.250 nan 0.000 0.459 12 R N 1.139 121.641 120.500 0.003 0.000 2.119 12 R HA -0.220 4.120 4.340 0.000 0.000 0.246 12 R C 2.005 178.305 176.300 -0.001 0.000 1.146 12 R CA 2.137 58.211 56.100 -0.045 0.000 0.962 12 R CB -0.505 29.789 30.300 -0.010 0.000 0.863 12 R HN 0.284 nan 8.270 nan 0.000 0.442 13 N N 0.555 119.278 118.700 0.037 0.000 2.354 13 N HA -0.150 4.590 4.740 0.000 0.000 0.179 13 N C 1.575 177.133 175.510 0.079 0.000 1.021 13 N CA 0.892 53.980 53.050 0.063 0.000 0.887 13 N CB -0.079 38.440 38.487 0.054 0.000 0.974 13 N HN 0.316 nan 8.380 nan 0.000 0.437 14 R N -0.428 120.113 120.500 0.069 0.000 2.297 14 R HA 0.196 4.536 4.340 0.000 0.000 0.197 14 R C 0.586 176.938 176.300 0.086 0.000 0.943 14 R CA 0.431 56.569 56.100 0.063 0.000 1.038 14 R CB 0.263 30.589 30.300 0.044 0.000 0.957 14 R HN 0.055 nan 8.270 nan 0.000 0.484 15 S N -1.370 114.431 115.700 0.167 0.000 2.666 15 S HA 0.139 4.609 4.470 0.000 0.000 0.239 15 S C -0.425 174.383 174.600 0.347 0.000 1.031 15 S CA -0.295 58.057 58.200 0.254 0.000 1.015 15 S CB 0.617 64.007 63.200 0.317 0.000 0.981 15 S HN 0.382 nan 8.310 nan 0.000 0.547 16 H N -0.097 118.977 119.070 0.007 0.000 3.394 16 H HA 0.354 4.910 4.556 0.000 0.000 0.256 16 H C 0.726 176.075 175.328 0.035 0.000 1.180 16 H CA -0.470 55.586 56.048 0.013 0.000 1.064 16 H CB -0.027 29.738 29.762 0.006 0.000 1.854 16 H HN 0.248 nan 8.280 nan 0.000 0.731 17 G N -0.581 108.304 108.800 0.142 0.000 2.476 17 G HA2 0.204 4.164 3.960 0.000 0.000 0.269 17 G HA3 0.204 4.164 3.960 0.000 0.000 0.269 17 G C 0.823 175.799 174.900 0.126 0.000 1.195 17 G CA -0.517 44.661 45.100 0.130 0.000 0.843 17 G HN 0.312 nan 8.290 nan 0.000 0.545 18 F N 1.553 121.517 119.950 0.023 0.000 2.043 18 F HA -0.252 4.275 4.527 0.000 0.000 0.297 18 F C 2.902 178.706 175.800 0.007 0.000 1.118 18 F CA 2.087 60.094 58.000 0.012 0.000 1.202 18 F CB 0.094 39.100 39.000 0.011 0.000 0.965 18 F HN 0.453 nan 8.300 nan 0.000 0.482 19 R N 0.189 120.626 120.500 -0.105 0.000 2.140 19 R HA -0.265 4.075 4.340 0.000 0.000 0.250 19 R C 2.219 178.391 176.300 -0.213 0.000 1.150 19 R CA 1.654 57.634 56.100 -0.201 0.000 0.966 19 R CB -1.033 29.248 30.300 -0.032 0.000 0.869 19 R HN 0.491 nan 8.270 nan 0.000 0.445 20 A N 0.349 123.098 122.820 -0.119 0.000 2.132 20 A HA -0.043 4.277 4.320 0.000 0.000 0.213 20 A C 2.037 179.545 177.584 -0.126 0.000 1.154 20 A CA 0.591 52.571 52.037 -0.095 0.000 0.753 20 A CB -0.132 18.848 19.000 -0.034 0.000 0.826 20 A HN 0.213 nan 8.150 nan 0.000 0.469 21 R N -0.753 119.654 120.500 -0.155 0.000 2.080 21 R HA 0.145 4.485 4.340 0.000 0.000 0.222 21 R C 1.946 178.133 176.300 -0.187 0.000 1.107 21 R CA 1.323 57.346 56.100 -0.128 0.000 0.980 21 R CB -0.245 30.041 30.300 -0.022 0.000 0.879 21 R HN 0.419 nan 8.270 nan 0.000 0.439 22 M N 0.364 119.736 119.600 -0.380 0.000 2.618 22 M HA 0.197 4.677 4.480 0.000 0.000 0.240 22 M C -0.365 175.794 176.300 -0.237 0.000 1.123 22 M CA 0.440 55.527 55.300 -0.355 0.000 1.060 22 M CB 0.381 32.577 32.600 -0.673 0.000 1.535 22 M HN 0.184 nan 8.290 nan 0.000 0.507 23 A N 1.151 123.850 122.820 -0.202 0.000 3.094 23 A HA 0.471 4.791 4.320 0.000 0.000 0.288 23 A C -0.117 177.410 177.584 -0.096 0.000 1.519 23 A CA -0.105 51.853 52.037 -0.131 0.000 1.227 23 A CB -0.183 18.747 19.000 -0.117 0.000 1.175 23 A HN 0.416 nan 8.150 nan 0.000 0.568 24 T N -0.048 114.457 114.554 -0.082 0.000 3.692 24 T HA -0.012 4.338 4.350 0.000 0.000 0.392 24 T C -0.016 174.652 174.700 -0.052 0.000 0.923 24 T CA -0.334 61.729 62.100 -0.062 0.000 1.017 24 T CB -0.159 68.670 68.868 -0.066 0.000 1.316 24 T HN 0.548 nan 8.240 nan 0.000 0.430 25 K N 3.309 123.685 120.400 -0.040 0.000 2.551 25 K HA 0.188 4.508 4.320 0.000 0.000 0.192 25 K C 1.416 178.001 176.600 -0.025 0.000 1.027 25 K CA 0.758 57.027 56.287 -0.030 0.000 1.059 25 K CB 0.003 32.489 32.500 -0.023 0.000 0.831 25 K HN 0.602 nan 8.250 nan 0.000 0.508 26 N N -1.616 117.067 118.700 -0.029 0.000 2.317 26 N HA 0.019 4.759 4.740 0.000 0.000 0.199 26 N C 1.362 176.853 175.510 -0.030 0.000 1.145 26 N CA 0.090 53.125 53.050 -0.026 0.000 0.882 26 N CB 0.575 39.046 38.487 -0.026 0.000 1.113 26 N HN 0.198 nan 8.380 nan 0.000 0.486 27 G N 1.779 110.554 108.800 -0.041 0.000 2.439 27 G HA2 -0.189 3.771 3.960 0.000 0.000 0.212 27 G HA3 -0.189 3.771 3.960 0.000 0.000 0.212 27 G C 1.379 176.258 174.900 -0.035 0.000 1.199 27 G CA 0.310 45.381 45.100 -0.048 0.000 0.807 27 G HN 0.260 nan 8.290 nan 0.000 0.537 28 R N 0.395 120.871 120.500 -0.040 0.000 2.154 28 R HA -0.178 4.162 4.340 0.000 0.000 0.248 28 R C 2.226 178.530 176.300 0.005 0.000 1.155 28 R CA 1.996 58.086 56.100 -0.018 0.000 0.979 28 R CB -0.704 29.577 30.300 -0.032 0.000 0.869 28 R HN 0.443 nan 8.270 nan 0.000 0.452 29 Q N 0.566 120.363 119.800 -0.005 0.000 2.376 29 Q HA -0.110 4.230 4.340 0.000 0.000 0.211 29 Q C 1.523 177.526 176.000 0.005 0.000 0.986 29 Q CA 1.425 57.228 55.803 0.000 0.000 0.886 29 Q CB 0.167 28.900 28.738 -0.007 0.000 0.927 29 Q HN 0.375 nan 8.270 nan 0.000 0.457 30 V N 0.150 120.066 119.914 0.005 0.000 3.541 30 V HA -0.101 4.019 4.120 0.000 0.000 0.267 30 V C 1.661 177.770 176.094 0.025 0.000 1.213 30 V CA 0.588 62.893 62.300 0.009 0.000 1.149 30 V CB 0.016 31.838 31.823 -0.001 0.000 0.822 30 V HN 0.350 nan 8.190 nan 0.000 0.462 31 L N -0.161 121.087 121.223 0.041 0.000 2.418 31 L HA 0.052 4.392 4.340 0.000 0.000 0.218 31 L C 2.536 179.431 176.870 0.042 0.000 1.125 31 L CA 0.923 55.799 54.840 0.060 0.000 0.835 31 L CB -0.412 41.715 42.059 0.113 0.000 0.953 31 L HN 0.362 nan 8.230 nan 0.000 0.454 32 A N 0.630 123.469 122.820 0.031 0.000 1.835 32 A HA -0.232 4.088 4.320 0.000 0.000 0.215 32 A C 2.272 179.865 177.584 0.016 0.000 1.199 32 A CA 1.626 53.676 52.037 0.021 0.000 0.615 32 A CB -0.435 18.574 19.000 0.015 0.000 0.838 32 A HN 0.269 nan 8.150 nan 0.000 0.444 33 R N -0.776 119.732 120.500 0.013 0.000 2.200 33 R HA -0.022 4.318 4.340 0.000 0.000 0.234 33 R C 2.275 178.582 176.300 0.011 0.000 1.127 33 R CA 1.039 57.145 56.100 0.010 0.000 0.989 33 R CB -0.242 30.062 30.300 0.008 0.000 0.869 33 R HN 0.322 nan 8.270 nan 0.000 0.459 34 R N 0.385 120.895 120.500 0.016 0.000 2.066 34 R HA -0.004 4.336 4.340 0.000 0.000 0.232 34 R C 1.857 178.163 176.300 0.010 0.000 1.131 34 R CA 1.508 57.618 56.100 0.016 0.000 0.955 34 R CB -0.237 30.079 30.300 0.026 0.000 0.851 34 R HN 0.245 nan 8.270 nan 0.000 0.432 35 R N -0.306 120.201 120.500 0.011 0.000 2.276 35 R HA 0.172 4.512 4.340 0.000 0.000 0.196 35 R C 1.652 177.955 176.300 0.004 0.000 0.961 35 R CA 0.622 56.725 56.100 0.005 0.000 1.024 35 R CB 0.216 30.520 30.300 0.007 0.000 0.940 35 R HN 0.094 nan 8.270 nan 0.000 0.480 36 A N 0.621 123.445 122.820 0.006 0.000 2.218 36 A HA 0.024 4.344 4.320 0.000 0.000 0.209 36 A C 1.552 179.138 177.584 0.003 0.000 1.168 36 A CA 0.606 52.645 52.037 0.004 0.000 0.804 36 A CB 0.147 19.150 19.000 0.005 0.000 0.834 36 A HN 0.057 nan 8.150 nan 0.000 0.482 37 K N -1.232 119.170 120.400 0.004 0.000 2.374 37 K HA 0.231 4.551 4.320 0.000 0.000 0.196 37 K C 1.514 178.114 176.600 0.001 0.000 1.023 37 K CA 0.496 56.784 56.287 0.003 0.000 1.103 37 K CB 0.189 32.691 32.500 0.004 0.000 0.848 37 K HN 0.495 nan 8.250 nan 0.000 0.528 38 G N 2.242 111.042 108.800 -0.000 0.000 5.359 38 G HA2 -0.418 3.542 3.960 0.000 0.000 0.333 38 G HA3 -0.418 3.542 3.960 0.000 0.000 0.333 38 G C -0.110 174.787 174.900 -0.005 0.000 1.365 38 G CA 0.725 45.823 45.100 -0.004 0.000 1.008 38 G HN 0.368 nan 8.290 nan 0.000 0.816 39 R N -0.642 119.856 120.500 -0.003 0.000 1.383 39 R HA 0.130 4.470 4.340 0.000 0.000 0.410 39 R C 1.289 177.585 176.300 -0.007 0.000 1.316 39 R CA 1.827 57.926 56.100 -0.002 0.000 1.123 39 R CB -1.171 29.130 30.300 0.001 0.000 3.323 39 R HN 2.144 nan 8.270 nan 0.000 0.492 40 A N 5.733 128.550 122.820 -0.006 0.000 1.873 40 A HA -0.112 4.208 4.320 0.000 0.000 0.211 40 A C 0.369 177.945 177.584 -0.014 0.000 1.218 40 A CA 1.784 53.815 52.037 -0.009 0.000 0.659 40 A CB -0.254 18.743 19.000 -0.005 0.000 0.853 40 A HN 0.695 nan 8.150 nan 0.000 0.466 41 R N 0.238 120.733 120.500 -0.009 0.000 2.441 41 R HA 0.255 4.595 4.340 0.000 0.000 0.300 41 R C 0.596 176.892 176.300 -0.007 0.000 1.284 41 R CA -0.314 55.781 56.100 -0.010 0.000 1.069 41 R CB 0.030 30.330 30.300 -0.000 0.000 1.087 41 R HN 0.441 nan 8.270 nan 0.000 0.519 42 L N 1.676 122.886 121.223 -0.022 0.000 2.261 42 L HA -0.172 4.168 4.340 0.000 0.000 0.216 42 L C 1.224 178.101 176.870 0.011 0.000 1.114 42 L CA 2.010 56.842 54.840 -0.014 0.000 0.777 42 L CB 0.128 42.162 42.059 -0.042 0.000 0.910 42 L HN 0.690 nan 8.230 nan 0.000 0.440 43 T N -2.575 111.988 114.554 0.016 0.000 3.781 43 T HA 0.070 4.420 4.350 0.000 0.000 0.313 43 T C 0.110 174.842 174.700 0.053 0.000 0.881 43 T CA 0.442 62.573 62.100 0.052 0.000 0.935 43 T CB -0.502 68.425 68.868 0.098 0.000 1.187 43 T HN 0.397 nan 8.240 nan 0.000 0.663 44 V N 1.545 121.477 119.914 0.030 0.000 5.359 44 V HA -0.220 3.900 4.120 0.000 0.000 0.278 44 V C 0.591 176.712 176.094 0.045 0.000 0.622 44 V CA 1.401 63.720 62.300 0.031 0.000 0.649 44 V CB -3.289 28.554 31.823 0.033 0.000 0.408 44 V HN 0.719 nan 8.190 nan 0.000 0.918 45 S N -2.661 113.068 115.700 0.048 0.000 2.622 45 S HA 0.540 5.010 4.470 0.000 0.000 0.236 45 S C 0.311 174.940 174.600 0.049 0.000 0.956 45 S CA -0.274 57.966 58.200 0.067 0.000 0.971 45 S CB 0.636 63.901 63.200 0.109 0.000 0.782 45 S HN 0.779 nan 8.310 nan 0.000 0.468 46 K N 0.000 120.419 120.400 0.032 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.301 56.287 0.023 0.000 0.838 46 K CB 0.000 32.506 32.500 0.010 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543