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 3og0_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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.564 122.967 120.400 0.005 0.000 2.440 2 K HA 0.036 4.356 4.320 0.000 0.000 0.275 2 K C -0.613 175.996 176.600 0.015 0.000 1.082 2 K CA 0.347 56.637 56.287 0.005 0.000 1.135 2 K CB 0.366 32.868 32.500 0.003 0.000 0.864 2 K HN 0.477 nan 8.250 nan 0.000 0.479 3 R N 1.846 122.358 120.500 0.019 0.000 2.531 3 R HA 0.025 4.365 4.340 0.000 0.000 0.273 3 R C 1.208 177.547 176.300 0.065 0.000 1.070 3 R CA 0.181 56.306 56.100 0.042 0.000 1.112 3 R CB 1.010 31.342 30.300 0.054 0.000 1.049 3 R HN 0.830 nan 8.270 nan 0.000 0.508 4 T N -1.312 113.291 114.554 0.082 0.000 3.139 4 T HA -0.046 4.304 4.350 0.000 0.000 0.267 4 T C 0.695 175.504 174.700 0.181 0.000 1.164 4 T CA 0.668 62.824 62.100 0.094 0.000 1.075 4 T CB -0.264 68.642 68.868 0.063 0.000 0.904 4 T HN 0.472 nan 8.240 nan 0.000 0.540 5 F N 1.814 121.757 119.950 -0.012 0.000 2.445 5 F HA 0.440 4.967 4.527 0.000 0.000 0.348 5 F C -0.845 174.946 175.800 -0.014 0.000 1.125 5 F CA -1.244 56.746 58.000 -0.017 0.000 0.983 5 F CB 1.186 40.175 39.000 -0.019 0.000 1.198 5 F HN -0.109 nan 8.300 nan 0.000 0.436 6 Q N 7.953 127.663 119.800 -0.150 0.000 2.616 6 Q HA 0.272 4.612 4.340 0.000 0.000 0.250 6 Q C -2.364 173.451 176.000 -0.308 0.000 0.991 6 Q CA -1.799 53.852 55.803 -0.253 0.000 0.707 6 Q CB 1.469 30.151 28.738 -0.093 0.000 1.247 6 Q HN 0.523 nan 8.270 nan 0.000 0.491 7 P HA 0.026 nan 4.420 nan 0.000 0.264 7 P C -0.662 176.542 177.300 -0.159 0.000 1.183 7 P CA 0.264 63.126 63.100 -0.397 0.000 0.763 7 P CB 0.567 32.017 31.700 -0.415 0.000 0.807 8 S N 0.532 116.190 115.700 -0.071 0.000 2.382 8 S HA 0.088 4.558 4.470 0.000 0.000 0.228 8 S C 0.271 174.874 174.600 0.005 0.000 0.996 8 S CA -0.740 57.443 58.200 -0.029 0.000 1.094 8 S CB 0.532 63.721 63.200 -0.019 0.000 1.209 8 S HN 0.233 nan 8.310 nan 0.000 0.420 9 V N 3.898 123.816 119.914 0.005 0.000 2.295 9 V HA -0.124 3.996 4.120 0.000 0.000 0.246 9 V C 2.064 178.176 176.094 0.031 0.000 1.049 9 V CA 2.284 64.598 62.300 0.023 0.000 1.024 9 V CB -0.514 31.320 31.823 0.018 0.000 0.648 9 V HN 0.890 nan 8.190 nan 0.000 0.447 10 L N -0.121 121.116 121.223 0.023 0.000 2.043 10 L HA -0.270 4.070 4.340 0.000 0.000 0.212 10 L C 2.555 179.446 176.870 0.036 0.000 1.075 10 L CA 2.686 57.542 54.840 0.026 0.000 0.752 10 L CB -0.357 41.713 42.059 0.018 0.000 0.891 10 L HN 0.426 nan 8.230 nan 0.000 0.432 11 K N -0.333 120.089 120.400 0.037 0.000 2.044 11 K HA -0.192 4.128 4.320 0.000 0.000 0.204 11 K C 2.369 179.011 176.600 0.070 0.000 1.045 11 K CA 0.761 57.078 56.287 0.049 0.000 0.951 11 K CB -0.290 32.236 32.500 0.042 0.000 0.738 11 K HN 0.130 nan 8.250 nan 0.000 0.443 12 R N 0.892 121.429 120.500 0.061 0.000 2.153 12 R HA -0.250 4.090 4.340 0.000 0.000 0.252 12 R C 1.958 178.309 176.300 0.086 0.000 1.158 12 R CA 2.129 58.264 56.100 0.059 0.000 0.975 12 R CB -0.499 29.839 30.300 0.062 0.000 0.871 12 R HN 0.329 nan 8.270 nan 0.000 0.450 13 N N 0.693 119.442 118.700 0.081 0.000 2.207 13 N HA -0.138 4.602 4.740 0.000 0.000 0.182 13 N C 1.724 177.293 175.510 0.099 0.000 1.020 13 N CA 1.021 54.126 53.050 0.091 0.000 0.858 13 N CB -0.191 38.337 38.487 0.069 0.000 0.991 13 N HN 0.276 nan 8.380 nan 0.000 0.427 14 R N -0.249 120.300 120.500 0.082 0.000 2.237 14 R HA 0.124 4.464 4.340 0.000 0.000 0.219 14 R C 0.492 176.833 176.300 0.068 0.000 1.080 14 R CA 0.766 56.905 56.100 0.064 0.000 0.995 14 R CB 0.132 30.460 30.300 0.047 0.000 0.875 14 R HN 0.069 nan 8.270 nan 0.000 0.462 15 S N -1.459 114.316 115.700 0.125 0.000 2.730 15 S HA 0.151 4.621 4.470 0.000 0.000 0.244 15 S C -0.628 174.025 174.600 0.089 0.000 1.022 15 S CA -0.380 57.888 58.200 0.114 0.000 1.014 15 S CB 0.608 63.900 63.200 0.154 0.000 0.963 15 S HN 0.390 nan 8.310 nan 0.000 0.540 16 H N -0.459 118.624 119.070 0.022 0.000 3.770 16 H HA 0.296 4.852 4.556 -0.000 0.000 0.264 16 H C 0.937 176.289 175.328 0.040 0.000 1.164 16 H CA -0.172 55.891 56.048 0.024 0.000 1.158 16 H CB 0.079 29.857 29.762 0.027 0.000 1.653 16 H HN 0.299 nan 8.280 nan 0.000 0.795 17 G N -0.554 108.328 108.800 0.135 0.000 2.606 17 G HA2 0.122 4.082 3.960 0.000 0.000 0.252 17 G HA3 0.122 4.082 3.960 0.000 0.000 0.252 17 G C 0.813 175.786 174.900 0.122 0.000 1.206 17 G CA -0.347 44.831 45.100 0.130 0.000 0.861 17 G HN 0.291 nan 8.290 nan 0.000 0.561 18 F N 0.779 120.745 119.950 0.027 0.000 2.026 18 F HA -0.148 4.379 4.527 0.000 0.000 0.296 18 F C 2.950 178.755 175.800 0.008 0.000 1.133 18 F CA 1.991 60.000 58.000 0.015 0.000 1.188 18 F CB -0.032 38.976 39.000 0.014 0.000 0.968 18 F HN 0.437 nan 8.300 nan 0.000 0.476 19 R N 0.449 120.930 120.500 -0.033 0.000 2.133 19 R HA -0.283 4.057 4.340 0.000 0.000 0.245 19 R C 2.352 178.537 176.300 -0.193 0.000 1.137 19 R CA 1.846 57.861 56.100 -0.142 0.000 0.947 19 R CB -1.308 29.001 30.300 0.015 0.000 0.865 19 R HN 0.489 nan 8.270 nan 0.000 0.437 20 A N 0.786 123.545 122.820 -0.101 0.000 2.015 20 A HA -0.158 4.162 4.320 0.000 0.000 0.219 20 A C 2.133 179.635 177.584 -0.137 0.000 1.163 20 A CA 1.363 53.344 52.037 -0.093 0.000 0.646 20 A CB -0.369 18.606 19.000 -0.042 0.000 0.806 20 A HN 0.283 nan 8.150 nan 0.000 0.448 21 R N -0.929 119.466 120.500 -0.174 0.000 2.093 21 R HA 0.077 4.417 4.340 0.000 0.000 0.224 21 R C 2.103 178.262 176.300 -0.235 0.000 1.101 21 R CA 1.394 57.391 56.100 -0.172 0.000 0.979 21 R CB -0.264 29.971 30.300 -0.107 0.000 0.877 21 R HN 0.518 nan 8.270 nan 0.000 0.441 22 M N 0.079 119.432 119.600 -0.413 0.000 2.419 22 M HA 0.147 4.627 4.480 0.000 0.000 0.264 22 M C 0.141 176.304 176.300 -0.229 0.000 1.082 22 M CA 0.859 55.925 55.300 -0.390 0.000 1.119 22 M CB 0.228 32.414 32.600 -0.690 0.000 1.398 22 M HN 0.156 nan 8.290 nan 0.000 0.453 23 A N 1.561 124.262 122.820 -0.198 0.000 3.037 23 A HA 0.370 4.690 4.320 0.000 0.000 0.272 23 A C -0.017 177.509 177.584 -0.097 0.000 1.723 23 A CA 0.343 52.306 52.037 -0.123 0.000 1.413 23 A CB -0.718 18.221 19.000 -0.101 0.000 1.112 23 A HN 0.470 nan 8.150 nan 0.000 0.606 24 T N 0.018 114.519 114.554 -0.088 0.000 3.976 24 T HA 0.016 4.366 4.350 0.000 0.000 0.365 24 T C 0.100 174.764 174.700 -0.060 0.000 0.833 24 T CA -0.362 61.697 62.100 -0.068 0.000 0.982 24 T CB -0.071 68.755 68.868 -0.071 0.000 1.266 24 T HN 0.546 nan 8.240 nan 0.000 0.441 25 K N 3.330 123.703 120.400 -0.045 0.000 2.555 25 K HA 0.120 4.440 4.320 0.000 0.000 0.193 25 K C 1.445 178.026 176.600 -0.030 0.000 1.032 25 K CA 0.974 57.240 56.287 -0.036 0.000 1.004 25 K CB 0.002 32.485 32.500 -0.027 0.000 0.804 25 K HN 0.633 nan 8.250 nan 0.000 0.496 26 N N -1.462 117.218 118.700 -0.034 0.000 2.407 26 N HA 0.002 4.742 4.740 0.000 0.000 0.182 26 N C 1.469 176.959 175.510 -0.034 0.000 1.079 26 N CA 0.191 53.224 53.050 -0.029 0.000 0.882 26 N CB 0.461 38.931 38.487 -0.028 0.000 1.106 26 N HN 0.203 nan 8.380 nan 0.000 0.461 27 G N 1.501 110.273 108.800 -0.046 0.000 2.497 27 G HA2 -0.156 3.804 3.960 0.000 0.000 0.210 27 G HA3 -0.156 3.804 3.960 0.000 0.000 0.210 27 G C 1.424 176.294 174.900 -0.052 0.000 1.177 27 G CA 0.122 45.189 45.100 -0.054 0.000 0.822 27 G HN 0.253 nan 8.290 nan 0.000 0.550 28 R N 0.485 120.946 120.500 -0.065 0.000 2.139 28 R HA -0.118 4.222 4.340 0.000 0.000 0.243 28 R C 2.143 178.428 176.300 -0.025 0.000 1.145 28 R CA 1.826 57.889 56.100 -0.061 0.000 0.976 28 R CB -0.617 29.636 30.300 -0.078 0.000 0.866 28 R HN 0.424 nan 8.270 nan 0.000 0.449 29 Q N 0.748 120.535 119.800 -0.023 0.000 2.576 29 Q HA -0.082 4.258 4.340 0.000 0.000 0.218 29 Q C 1.230 177.228 176.000 -0.004 0.000 0.983 29 Q CA 0.862 56.658 55.803 -0.011 0.000 0.920 29 Q CB 0.225 28.955 28.738 -0.014 0.000 0.973 29 Q HN 0.384 nan 8.270 nan 0.000 0.528 30 V N -0.287 119.625 119.914 -0.004 0.000 2.825 30 V HA -0.120 4.000 4.120 0.000 0.000 0.246 30 V C 1.744 177.850 176.094 0.021 0.000 1.068 30 V CA 0.639 62.942 62.300 0.005 0.000 1.088 30 V CB -0.008 31.815 31.823 -0.000 0.000 0.733 30 V HN 0.364 nan 8.190 nan 0.000 0.468 31 L N 0.388 121.631 121.223 0.033 0.000 2.549 31 L HA -0.040 4.300 4.340 0.000 0.000 0.229 31 L C 2.441 179.338 176.870 0.045 0.000 1.158 31 L CA 0.897 55.772 54.840 0.059 0.000 0.842 31 L CB -0.624 41.499 42.059 0.107 0.000 0.952 31 L HN 0.355 nan 8.230 nan 0.000 0.452 32 A N 0.591 123.428 122.820 0.029 0.000 1.855 32 A HA -0.128 4.192 4.320 0.000 0.000 0.213 32 A C 2.347 179.942 177.584 0.018 0.000 1.195 32 A CA 0.962 53.013 52.037 0.022 0.000 0.610 32 A CB -0.232 18.776 19.000 0.014 0.000 0.837 32 A HN 0.265 nan 8.150 nan 0.000 0.444 33 R N -0.511 119.998 120.500 0.015 0.000 2.148 33 R HA 0.035 4.375 4.340 0.000 0.000 0.227 33 R C 2.253 178.562 176.300 0.016 0.000 1.103 33 R CA 0.919 57.026 56.100 0.013 0.000 0.983 33 R CB -0.262 30.044 30.300 0.010 0.000 0.874 33 R HN 0.283 nan 8.270 nan 0.000 0.451 34 R N 0.664 121.177 120.500 0.023 0.000 2.083 34 R HA -0.056 4.284 4.340 0.000 0.000 0.237 34 R C 2.001 178.315 176.300 0.024 0.000 1.137 34 R CA 1.628 57.745 56.100 0.027 0.000 0.951 34 R CB -0.279 30.046 30.300 0.042 0.000 0.851 34 R HN 0.247 nan 8.270 nan 0.000 0.434 35 R N -0.356 120.159 120.500 0.025 0.000 2.200 35 R HA 0.109 4.449 4.340 0.000 0.000 0.208 35 R C 2.062 178.370 176.300 0.013 0.000 1.033 35 R CA 0.736 56.847 56.100 0.020 0.000 1.000 35 R CB -0.038 30.276 30.300 0.024 0.000 0.906 35 R HN 0.156 nan 8.270 nan 0.000 0.462 36 A N 1.089 123.916 122.820 0.013 0.000 2.015 36 A HA -0.118 4.202 4.320 0.000 0.000 0.219 36 A C 1.706 179.295 177.584 0.008 0.000 1.163 36 A CA 1.147 53.189 52.037 0.010 0.000 0.646 36 A CB -0.044 18.962 19.000 0.009 0.000 0.806 36 A HN 0.118 nan 8.150 nan 0.000 0.448 37 K N -1.342 119.063 120.400 0.009 0.000 2.444 37 K HA 0.220 4.540 4.320 0.000 0.000 0.193 37 K C 1.490 178.094 176.600 0.006 0.000 1.024 37 K CA 0.433 56.724 56.287 0.007 0.000 1.077 37 K CB -0.057 32.448 32.500 0.008 0.000 0.833 37 K HN 0.543 nan 8.250 nan 0.000 0.517 38 G N 2.101 110.905 108.800 0.007 0.000 5.059 38 G HA2 -0.432 3.528 3.960 0.000 0.000 0.336 38 G HA3 -0.432 3.528 3.960 0.000 0.000 0.336 38 G C -0.144 174.759 174.900 0.005 0.000 1.364 38 G CA 0.687 45.790 45.100 0.004 0.000 1.020 38 G HN 0.398 nan 8.290 nan 0.000 0.807 39 R N -0.751 119.751 120.500 0.003 0.000 1.507 39 R HA 0.129 4.469 4.340 0.000 0.000 0.404 39 R C 1.308 177.608 176.300 -0.000 0.000 1.291 39 R CA 1.775 57.877 56.100 0.004 0.000 1.082 39 R CB -1.170 29.135 30.300 0.009 0.000 3.235 39 R HN 2.179 nan 8.270 nan 0.000 0.491 40 A N 5.602 128.421 122.820 -0.002 0.000 1.862 40 A HA -0.142 4.178 4.320 0.000 0.000 0.214 40 A C 0.465 178.043 177.584 -0.009 0.000 1.228 40 A CA 1.850 53.883 52.037 -0.006 0.000 0.665 40 A CB -0.266 18.731 19.000 -0.005 0.000 0.845 40 A HN 0.697 nan 8.150 nan 0.000 0.459 41 R N -0.075 120.421 120.500 -0.006 0.000 2.309 41 R HA 0.281 4.621 4.340 0.000 0.000 0.331 41 R C 0.417 176.719 176.300 0.003 0.000 1.116 41 R CA -0.301 55.795 56.100 -0.005 0.000 0.970 41 R CB 0.318 30.618 30.300 -0.000 0.000 1.024 41 R HN 0.431 nan 8.270 nan 0.000 0.472 42 L N 2.057 123.280 121.223 -0.001 0.000 2.552 42 L HA -0.008 4.332 4.340 0.000 0.000 0.227 42 L C 1.080 177.977 176.870 0.046 0.000 1.146 42 L CA 1.765 56.616 54.840 0.018 0.000 0.858 42 L CB 0.292 42.357 42.059 0.011 0.000 0.969 42 L HN 0.744 nan 8.230 nan 0.000 0.451 43 T N -2.699 111.882 114.554 0.044 0.000 3.852 43 T HA 0.011 4.361 4.350 0.000 0.000 0.302 43 T C 0.184 174.923 174.700 0.065 0.000 0.887 43 T CA 0.536 62.683 62.100 0.078 0.000 0.826 43 T CB -0.450 68.504 68.868 0.143 0.000 1.185 43 T HN 0.352 nan 8.240 nan 0.000 0.787 44 V N 1.983 121.918 119.914 0.036 0.000 5.257 44 V HA -0.237 3.883 4.120 0.000 0.000 0.265 44 V C 0.839 176.961 176.094 0.045 0.000 0.646 44 V CA 1.466 63.784 62.300 0.030 0.000 0.650 44 V CB -3.344 28.495 31.823 0.026 0.000 0.424 44 V HN 0.712 nan 8.190 nan 0.000 0.862 45 S N -2.594 113.138 115.700 0.054 0.000 2.650 45 S HA 0.352 4.822 4.470 0.000 0.000 0.219 45 S C 0.537 175.166 174.600 0.049 0.000 0.960 45 S CA 0.256 58.500 58.200 0.074 0.000 0.925 45 S CB 0.360 63.633 63.200 0.122 0.000 0.775 45 S HN 0.833 nan 8.310 nan 0.000 0.525 46 K N 0.000 120.416 120.400 0.027 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.297 56.287 0.017 0.000 0.838 46 K CB 0.000 32.500 32.500 0.000 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543