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 2bbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAScGVWDE WSPcSVTcGK GTRSRKREIL HEGcTSEIQE QcEEERcPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N -0.270 115.422 115.700 -0.014 0.000 2.625 2 S HA 0.302 4.756 4.470 -0.027 0.000 0.271 2 S C -1.751 172.848 174.600 -0.002 0.000 1.161 2 S CA 0.497 58.689 58.200 -0.014 0.000 0.820 2 S CB 1.332 64.526 63.200 -0.010 0.000 1.137 2 S HN 0.232 8.537 8.310 -0.008 0.000 0.470 3 A N 1.101 123.923 122.820 0.004 0.000 2.588 3 A HA 0.209 4.535 4.320 0.009 0.000 0.290 3 A C -0.509 177.081 177.584 0.010 0.000 1.136 3 A CA -0.193 51.851 52.037 0.012 0.000 0.681 3 A CB 0.808 19.822 19.000 0.023 0.000 1.282 3 A HN -0.034 8.116 8.150 -0.000 0.000 0.421 4 S N -0.451 115.250 115.700 0.000 0.000 2.469 4 S HA -0.044 4.425 4.470 -0.002 0.000 0.238 4 S C 0.367 174.936 174.600 -0.051 0.000 0.998 4 S CA 0.439 58.628 58.200 -0.018 0.000 0.957 4 S CB 0.261 63.444 63.200 -0.028 0.000 0.764 4 S HN 0.170 8.480 8.310 0.000 0.000 0.514 5 c N -0.870 117.715 118.600 -0.025 0.000 4.331 5 c HA -0.267 4.325 4.570 0.037 0.000 0.293 5 c C -0.533 173.476 174.090 -0.135 0.000 1.436 5 c CA 0.493 56.806 56.329 -0.027 0.000 1.993 5 c CB -2.203 40.311 42.510 0.007 0.000 1.266 5 c HN 0.238 8.406 8.230 0.004 0.064 0.795 6 G N -2.671 106.039 108.800 -0.150 0.000 2.362 6 G HA2 -0.202 3.664 3.960 -0.157 0.000 0.517 6 G HA3 -0.202 3.608 3.960 -0.251 0.000 0.517 6 G C -2.697 172.051 174.900 -0.253 0.000 1.256 6 G CA -0.418 44.560 45.100 -0.205 0.000 1.027 6 G HN -0.358 7.834 8.290 -0.104 0.036 0.491 7 V N -4.998 114.743 119.914 -0.289 0.000 3.130 7 V HA 0.313 4.208 4.120 -0.374 0.000 0.310 7 V C -1.368 174.505 176.094 -0.368 0.000 1.158 7 V CA -2.636 59.487 62.300 -0.295 0.000 1.029 7 V CB 2.785 34.551 31.823 -0.095 0.000 1.057 7 V HN -0.112 7.922 8.190 -0.260 0.000 0.436 8 W N 0.338 121.579 121.300 -0.100 0.000 2.129 8 W HA -0.043 4.522 4.660 -0.158 0.000 0.349 8 W C -0.369 176.056 176.519 -0.157 0.000 1.279 8 W CA 0.088 57.337 57.345 -0.161 0.000 1.306 8 W CB 0.763 30.076 29.460 -0.244 0.000 1.140 8 W HN 0.013 8.185 8.180 -0.013 0.000 0.613 9 D N -0.501 119.957 120.400 0.097 0.000 2.567 9 D HA 0.241 4.884 4.640 0.006 0.000 0.275 9 D C -0.726 175.532 176.300 -0.070 0.000 1.195 9 D CA -0.754 53.248 54.000 0.004 0.000 1.087 9 D CB 1.790 42.590 40.800 -0.001 0.000 1.165 9 D HN 0.135 8.618 8.370 0.188 0.000 0.609 10 E N -0.769 119.409 120.200 -0.037 0.000 2.398 10 E HA -0.140 4.222 4.350 0.020 0.000 0.263 10 E C 0.018 176.589 176.600 -0.048 0.000 1.046 10 E CA 0.676 57.072 56.400 -0.007 0.000 0.908 10 E CB 0.690 30.420 29.700 0.051 0.000 0.963 10 E HN -0.094 8.260 8.360 -0.010 0.000 0.431 11 W N 2.027 123.336 121.300 0.016 0.000 2.093 11 W HA -0.123 4.526 4.660 -0.017 0.000 0.352 11 W C 0.654 177.172 176.519 -0.002 0.000 1.294 11 W CA 0.713 58.054 57.345 -0.008 0.000 1.290 11 W CB 0.695 30.138 29.460 -0.027 0.000 1.149 11 W HN 0.193 8.557 8.180 0.307 0.000 0.606 12 S N 0.854 116.747 115.700 0.321 0.000 2.690 12 S HA 0.418 4.967 4.470 0.131 0.000 0.291 12 S C -2.100 172.585 174.600 0.141 0.000 1.138 12 S CA -1.351 56.955 58.200 0.177 0.000 1.013 12 S CB 0.049 63.330 63.200 0.136 0.000 1.053 12 S HN -0.088 8.509 8.310 0.479 0.000 0.539 13 P HA -0.011 4.426 4.420 0.029 0.000 0.272 13 P C -0.393 176.924 177.300 0.027 0.000 1.230 13 P CA -0.466 62.658 63.100 0.040 0.000 0.788 13 P CB 0.658 32.374 31.700 0.028 0.000 0.949 14 c N 1.029 119.626 118.600 -0.005 0.000 2.652 14 c HA 0.071 4.800 4.570 -0.020 -0.171 0.412 14 c C 2.655 176.741 174.090 -0.007 0.000 1.294 14 c CA -1.004 55.313 56.329 -0.019 0.000 2.127 14 c CB 0.789 43.272 42.510 -0.045 0.000 2.691 14 c HN 0.449 8.671 8.230 -0.014 0.000 0.615 15 S N 9.464 125.160 115.700 -0.006 0.000 2.469 15 S HA -0.193 4.280 4.470 0.005 0.000 0.238 15 S C 0.396 174.993 174.600 -0.006 0.000 0.998 15 S CA 2.513 60.712 58.200 -0.002 0.000 0.957 15 S CB -0.075 63.125 63.200 -0.001 0.000 0.764 15 S HN 0.765 8.964 8.310 -0.010 0.105 0.514 16 V N -6.207 113.700 119.914 -0.012 0.000 3.398 16 V HA 0.402 4.516 4.120 -0.009 0.000 0.298 16 V C -0.237 175.848 176.094 -0.015 0.000 1.496 16 V CA -1.527 60.765 62.300 -0.013 0.000 1.044 16 V CB 1.246 33.060 31.823 -0.016 0.000 0.880 16 V HN -0.845 7.297 8.190 -0.018 0.037 0.443 17 T N 1.346 115.889 114.554 -0.018 0.000 3.935 17 T HA -0.353 3.982 4.350 -0.025 0.000 0.346 17 T C -0.293 174.393 174.700 -0.024 0.000 0.758 17 T CA 1.897 63.985 62.100 -0.020 0.000 1.874 17 T CB -0.714 68.147 68.868 -0.012 0.000 1.875 17 T HN -0.330 7.782 8.240 -0.017 0.118 0.802 18 c N -6.943 111.640 118.600 -0.028 0.000 4.272 18 c HA 0.594 5.324 4.570 -0.027 -0.176 0.504 18 c C -1.176 172.893 174.090 -0.034 0.000 1.555 18 c CA -1.516 54.796 56.329 -0.028 0.000 2.276 18 c CB 2.060 44.557 42.510 -0.021 0.000 3.414 18 c HN -0.071 8.089 8.230 -0.029 0.052 0.636 19 G N 2.220 110.995 108.800 -0.041 0.000 2.480 19 G HA2 -0.291 3.631 3.960 -0.063 0.000 0.193 19 G HA3 -0.291 3.642 3.960 -0.046 0.000 0.193 19 G C -0.134 174.739 174.900 -0.046 0.000 1.004 19 G CA 0.242 45.312 45.100 -0.049 0.000 0.696 19 G HN -0.340 7.926 8.290 -0.040 0.000 0.478 20 K N 1.213 121.591 120.400 -0.036 0.000 2.708 20 K HA 0.103 4.404 4.320 -0.032 0.000 0.219 20 K C -1.127 175.456 176.600 -0.028 0.000 1.068 20 K CA -0.011 56.258 56.287 -0.030 0.000 1.212 20 K CB -0.613 31.873 32.500 -0.023 0.000 0.978 20 K HN -0.314 7.917 8.250 -0.032 0.000 0.475 21 G N -1.713 107.066 108.800 -0.035 0.000 2.782 21 G HA2 0.367 4.312 3.960 -0.025 0.000 0.304 21 G HA3 0.367 4.312 3.960 -0.026 0.000 0.304 21 G C -1.693 173.181 174.900 -0.043 0.000 1.315 21 G CA -0.293 44.788 45.100 -0.031 0.000 0.791 21 G HN -0.613 7.543 8.290 -0.044 0.108 0.519 22 T N -2.469 112.066 114.554 -0.033 0.000 2.932 22 T HA 0.892 5.347 4.350 -0.064 -0.143 0.289 22 T C -0.944 173.743 174.700 -0.023 0.000 1.039 22 T CA -2.136 59.942 62.100 -0.036 0.000 1.024 22 T CB 3.198 72.058 68.868 -0.013 0.000 1.090 22 T HN 0.168 8.395 8.240 -0.020 0.000 0.496 23 R N -0.866 119.621 120.500 -0.023 0.000 2.888 23 R HA 0.571 4.950 4.340 0.065 0.000 0.266 23 R C -1.953 174.483 176.300 0.227 0.000 1.020 23 R CA -1.807 54.325 56.100 0.053 0.000 0.963 23 R CB 3.639 33.909 30.300 -0.050 0.000 1.197 23 R HN 0.715 8.952 8.270 -0.054 0.000 0.481 24 S N -1.651 114.244 115.700 0.325 0.000 2.651 24 S HA 0.971 5.743 4.470 0.279 -0.134 0.279 24 S C -1.142 173.525 174.600 0.111 0.000 1.148 24 S CA -1.699 56.646 58.200 0.243 0.000 0.837 24 S CB 3.363 66.621 63.200 0.097 0.000 1.138 24 S HN 0.311 8.783 8.310 0.270 0.000 0.478 25 R N -2.645 117.741 120.500 -0.190 0.000 2.716 25 R HA 0.471 4.754 4.340 -0.095 0.000 0.271 25 R C -2.102 174.176 176.300 -0.037 0.000 1.028 25 R CA -0.653 55.300 56.100 -0.244 0.000 0.883 25 R CB 3.980 33.891 30.300 -0.649 0.000 1.250 25 R HN -0.208 7.938 8.270 -0.207 0.000 0.465 26 K N -0.747 119.715 120.400 0.104 0.000 2.306 26 K HA 1.104 5.794 4.320 0.312 -0.183 0.236 26 K C -0.930 175.787 176.600 0.196 0.000 1.013 26 K CA -1.770 54.639 56.287 0.202 0.000 0.857 26 K CB 3.819 36.367 32.500 0.080 0.000 1.214 26 K HN 0.476 8.746 8.250 0.033 0.000 0.449 27 R N -0.888 119.623 120.500 0.020 0.000 2.734 27 R HA 0.330 4.604 4.340 -0.110 0.000 0.271 27 R C -0.967 175.224 176.300 -0.182 0.000 1.021 27 R CA -0.591 55.399 56.100 -0.182 0.000 0.893 27 R CB 2.840 32.789 30.300 -0.586 0.000 1.244 27 R HN 0.148 8.436 8.270 0.030 0.000 0.464 28 E N 1.877 121.968 120.200 -0.182 0.000 1.932 28 E HA 0.184 4.462 4.350 -0.120 0.000 0.259 28 E C 0.060 176.548 176.600 -0.187 0.000 1.099 28 E CA -1.175 55.136 56.400 -0.149 0.000 0.970 28 E CB -0.952 28.680 29.700 -0.114 0.000 1.143 28 E HN 0.344 8.591 8.360 -0.190 0.000 0.441 29 I N -1.139 119.317 120.570 -0.191 0.000 2.826 29 I HA -0.290 3.923 4.170 -0.227 -0.180 0.295 29 I C 0.575 176.588 176.117 -0.174 0.000 1.213 29 I CA 0.902 62.092 61.300 -0.184 0.000 1.436 29 I CB 0.123 38.042 38.000 -0.135 0.000 1.348 29 I HN -0.223 7.886 8.210 -0.170 0.000 0.570 30 L N 5.460 126.558 121.223 -0.208 0.000 2.291 30 L HA -0.168 3.986 4.340 -0.311 0.000 0.214 30 L C 0.510 177.021 176.870 -0.599 0.000 1.120 30 L CA 1.233 55.856 54.840 -0.361 0.000 0.799 30 L CB 0.040 41.881 42.059 -0.362 0.000 0.925 30 L HN 0.387 8.397 8.230 -0.182 0.111 0.446 31 H N -4.226 114.807 119.070 -0.062 0.000 2.980 31 H HA 0.220 4.752 4.556 -0.040 0.000 0.367 31 H C -0.864 174.438 175.328 -0.043 0.000 1.206 31 H CA -1.442 54.578 56.048 -0.046 0.000 1.126 31 H CB 2.679 32.417 29.762 -0.039 0.000 1.838 31 H HN -0.714 7.487 8.280 -0.068 0.038 0.552 32 E N 0.873 121.133 120.200 0.100 0.000 2.478 32 E HA -0.157 4.204 4.350 0.019 0.000 0.198 32 E C 0.483 177.103 176.600 0.033 0.000 1.046 32 E CA 1.480 57.905 56.400 0.041 0.000 0.870 32 E CB -0.226 29.493 29.700 0.031 0.000 0.818 32 E HN 0.305 8.743 8.360 0.130 0.000 0.527 33 G N -0.639 108.187 108.800 0.044 0.000 3.820 33 G HA2 0.104 4.073 3.960 0.016 0.000 0.293 33 G HA3 0.104 4.070 3.960 0.010 0.000 0.293 33 G C -1.157 173.755 174.900 0.020 0.000 1.152 33 G CA -0.354 44.759 45.100 0.021 0.000 0.921 33 G HN 0.159 8.425 8.290 0.079 0.072 0.544 34 c N -1.060 117.551 118.600 0.019 0.000 2.802 34 c HA 0.240 4.819 4.570 0.013 0.000 0.307 34 c C -0.504 173.588 174.090 0.003 0.000 1.222 34 c CA -1.083 55.250 56.329 0.007 0.000 1.580 34 c CB 2.510 45.015 42.510 -0.008 0.000 2.119 34 c HN -0.407 7.759 8.230 0.019 0.076 0.479 35 T N 4.032 118.599 114.554 0.022 0.000 2.888 35 T HA 0.050 4.442 4.350 0.070 0.000 0.301 35 T C 0.350 175.064 174.700 0.024 0.000 1.001 35 T CA 1.037 63.178 62.100 0.069 0.000 1.147 35 T CB 0.664 69.625 68.868 0.155 0.000 0.931 35 T HN 0.186 8.444 8.240 0.029 0.000 0.541 36 S N 1.945 117.684 115.700 0.065 0.000 2.666 36 S HA 0.036 4.401 4.470 -0.175 0.000 0.239 36 S C -0.888 173.843 174.600 0.218 0.000 1.031 36 S CA -0.228 57.980 58.200 0.012 0.000 1.015 36 S CB 0.413 63.603 63.200 -0.016 0.000 0.981 36 S HN 0.438 8.799 8.310 0.085 0.000 0.547 37 E N 0.715 121.124 120.200 0.348 0.000 2.335 37 E HA 0.649 5.428 4.350 0.381 -0.201 0.280 37 E C -1.485 175.213 176.600 0.164 0.000 0.918 37 E CA -0.662 55.910 56.400 0.287 0.000 0.765 37 E CB 2.956 32.737 29.700 0.134 0.000 1.218 37 E HN -0.746 7.800 8.360 0.310 0.000 0.425 38 I N -0.024 120.493 120.570 -0.088 0.000 3.279 38 I HA 0.561 4.707 4.170 -0.039 0.000 0.315 38 I C -2.086 173.968 176.117 -0.105 0.000 1.187 38 I CA -1.788 59.410 61.300 -0.170 0.000 0.953 38 I CB 3.078 40.827 38.000 -0.418 0.000 1.279 38 I HN 0.113 8.218 8.210 -0.174 0.000 0.465 39 Q N -0.460 119.330 119.800 -0.017 0.000 2.456 39 Q HA 0.741 5.363 4.340 0.172 -0.178 0.284 39 Q C -1.298 174.747 176.000 0.075 0.000 1.061 39 Q CA -1.164 54.684 55.803 0.076 0.000 0.799 39 Q CB 4.144 32.909 28.738 0.044 0.000 1.445 39 Q HN 0.092 8.345 8.270 -0.029 0.000 0.411 40 E N -0.858 119.375 120.200 0.054 0.000 2.423 40 E HA 0.282 4.618 4.350 -0.023 0.000 0.280 40 E C -2.349 174.189 176.600 -0.103 0.000 1.030 40 E CA -1.576 54.800 56.400 -0.040 0.000 0.812 40 E CB 2.605 32.261 29.700 -0.074 0.000 1.313 40 E HN 0.395 8.799 8.360 0.073 0.000 0.456 41 Q N 1.984 121.722 119.800 -0.103 0.000 2.330 41 Q HA -0.100 4.359 4.340 -0.087 -0.171 0.279 41 Q C 0.146 176.041 176.000 -0.174 0.000 1.024 41 Q CA 0.875 56.612 55.803 -0.109 0.000 0.900 41 Q CB 0.675 29.365 28.738 -0.081 0.000 1.221 41 Q HN 0.248 8.468 8.270 -0.085 0.000 0.396 42 c N 5.605 124.108 118.600 -0.162 0.000 2.560 42 c HA 0.077 4.464 4.570 -0.304 0.000 0.334 42 c C -0.125 173.863 174.090 -0.169 0.000 1.404 42 c CA -1.655 54.552 56.329 -0.203 0.000 2.410 42 c CB 1.720 44.139 42.510 -0.152 0.000 2.268 42 c HN 0.041 8.201 8.230 -0.118 0.000 0.673 43 E N -1.525 118.571 120.200 -0.172 0.000 2.624 43 E HA 0.164 4.445 4.350 -0.114 0.000 0.210 43 E C -0.994 175.549 176.600 -0.095 0.000 0.997 43 E CA -0.819 55.502 56.400 -0.132 0.000 0.999 43 E CB -0.245 29.364 29.700 -0.153 0.000 1.040 43 E HN 0.227 8.467 8.360 -0.200 0.000 0.469 44 E N -0.140 120.009 120.200 -0.084 0.000 2.397 44 E HA -0.028 4.289 4.350 -0.055 0.000 0.254 44 E C -1.181 175.390 176.600 -0.048 0.000 1.231 44 E CA -0.017 56.347 56.400 -0.059 0.000 0.954 44 E CB 0.713 30.382 29.700 -0.052 0.000 1.024 44 E HN -0.388 7.849 8.360 -0.095 0.066 0.481 45 E N -2.396 117.782 120.200 -0.037 0.000 2.433 45 E HA 0.194 4.558 4.350 -0.032 -0.032 0.273 45 E C -0.205 176.381 176.600 -0.024 0.000 0.950 45 E CA -1.110 55.272 56.400 -0.030 0.000 0.796 45 E CB 3.078 32.762 29.700 -0.027 0.000 1.330 45 E HN 0.111 8.450 8.360 -0.033 0.000 0.455 46 R N -1.982 118.506 120.500 -0.021 0.000 3.209 46 R HA -0.394 3.936 4.340 -0.016 0.000 0.252 46 R C -0.971 175.319 176.300 -0.016 0.000 0.958 46 R CA 0.477 56.567 56.100 -0.017 0.000 0.651 46 R CB -2.551 27.741 30.300 -0.014 0.000 1.142 46 R HN 0.515 8.772 8.270 -0.021 0.000 0.441 47 c N -0.321 118.269 118.600 -0.017 0.000 2.727 47 c HA 0.049 4.610 4.570 -0.015 0.000 0.401 47 c C -0.630 173.453 174.090 -0.012 0.000 1.294 47 c CA -1.272 55.048 56.329 -0.015 0.000 2.134 47 c CB -1.186 41.314 42.510 -0.017 0.000 2.724 47 c HN 0.186 8.405 8.230 -0.018 0.000 0.677 48 P HA 0.217 4.632 4.420 -0.008 0.000 0.274 48 P C -1.839 175.456 177.300 -0.009 0.000 1.246 48 P CA -1.274 61.821 63.100 -0.009 0.000 0.795 48 P CB -0.691 31.005 31.700 -0.008 0.000 1.006 49 P HA 0.000 4.416 4.420 -0.007 0.000 0.216 49 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 49 P CB 0.000 31.697 31.700 -0.006 0.000 0.726