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 2e2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVRIGPcDQV cPRIVPERHE ccRAHGRSGY AYcSGGGMYc N 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 A HA 0.000 4.358 4.320 0.064 0.000 0.244 1 A C 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.048 19.000 0.079 0.000 0.831 2 V N -2.132 117.835 119.914 0.089 0.000 3.344 2 V HA 0.714 4.904 4.120 0.118 0.000 0.301 2 V C -2.099 174.058 176.094 0.105 0.000 1.286 2 V CA -2.554 59.804 62.300 0.096 0.000 1.028 2 V CB 3.296 35.136 31.823 0.029 0.000 1.223 2 V HN 0.324 8.536 8.190 0.037 0.000 0.478 3 R N -0.536 119.941 120.500 -0.037 0.000 2.510 3 R HA 0.411 4.682 4.340 -0.448 -0.200 0.287 3 R C -1.496 174.673 176.300 -0.218 0.000 1.084 3 R CA -1.148 54.792 56.100 -0.267 0.000 0.934 3 R CB 1.780 31.904 30.300 -0.294 0.000 1.201 3 R HN 0.156 8.414 8.270 -0.020 0.000 0.431 4 I N 5.871 126.282 120.570 -0.265 0.000 2.498 4 I HA 0.289 4.334 4.170 -0.207 0.000 0.301 4 I C -0.384 175.570 176.117 -0.271 0.000 0.984 4 I CA -2.395 58.745 61.300 -0.267 0.000 1.204 4 I CB 3.121 40.929 38.000 -0.321 0.000 1.362 4 I HN -0.349 7.672 8.210 -0.315 0.000 0.471 5 G N 3.213 111.868 108.800 -0.241 0.000 2.505 5 G HA2 -0.081 3.798 3.960 -0.135 0.000 0.214 5 G HA3 -0.081 3.823 3.960 -0.093 0.000 0.214 5 G C -0.939 173.860 174.900 -0.168 0.000 1.237 5 G CA 1.923 46.930 45.100 -0.156 0.000 0.802 5 G HN 0.477 8.623 8.290 -0.241 0.000 0.549 6 P HA 0.252 4.623 4.420 -0.082 0.000 0.258 6 P C -0.739 176.463 177.300 -0.164 0.000 1.403 6 P CA -0.035 62.985 63.100 -0.134 0.000 0.826 6 P CB -1.310 30.354 31.700 -0.059 0.000 1.414 7 c N -2.266 116.211 118.600 -0.204 0.000 2.551 7 c HA -0.088 4.399 4.570 -0.139 0.000 0.277 7 c C -0.428 173.593 174.090 -0.115 0.000 1.349 7 c CA 2.398 58.629 56.329 -0.164 0.000 1.750 7 c CB -0.157 42.231 42.510 -0.205 0.000 2.058 7 c HN -0.484 7.487 8.230 -0.231 0.121 0.518 8 D N -2.293 118.036 120.400 -0.119 0.000 2.289 8 D HA -0.048 4.560 4.640 -0.053 0.000 0.207 8 D C 1.487 177.756 176.300 -0.052 0.000 0.966 8 D CA 2.001 55.956 54.000 -0.075 0.000 0.868 8 D CB 0.741 41.487 40.800 -0.089 0.000 0.943 8 D HN -0.717 7.565 8.370 -0.146 0.000 0.514 9 Q N -2.084 117.680 119.800 -0.059 0.000 2.089 9 Q HA 0.007 4.329 4.340 -0.030 0.000 0.195 9 Q C 1.244 177.222 176.000 -0.036 0.000 0.963 9 Q CA 1.611 57.391 55.803 -0.039 0.000 0.834 9 Q CB 0.943 29.659 28.738 -0.037 0.000 0.906 9 Q HN -0.319 7.783 8.270 -0.079 0.120 0.452 10 V N -0.082 119.804 119.914 -0.045 0.000 3.577 10 V HA -0.119 3.983 4.120 -0.030 0.000 0.294 10 V C 1.442 177.506 176.094 -0.050 0.000 1.317 10 V CA 0.263 62.540 62.300 -0.039 0.000 1.169 10 V CB -0.517 31.284 31.823 -0.035 0.000 1.011 10 V HN -0.491 7.542 8.190 -0.060 0.121 0.426 11 c N 1.086 119.656 118.600 -0.049 0.000 2.432 11 c HA -0.012 4.510 4.570 -0.063 0.010 0.277 11 c C -0.934 173.129 174.090 -0.045 0.000 1.249 11 c CA 2.268 58.569 56.329 -0.048 0.000 1.725 11 c CB -3.072 39.423 42.510 -0.025 0.000 2.028 11 c HN 0.346 8.343 8.230 -0.046 0.206 0.477 12 P HA 0.056 4.461 4.420 -0.025 0.000 0.249 12 P C -0.563 176.718 177.300 -0.032 0.000 1.241 12 P CA 0.129 63.213 63.100 -0.026 0.000 0.781 12 P CB -0.672 31.019 31.700 -0.015 0.000 1.088 13 R N -1.446 119.030 120.500 -0.040 0.000 2.574 13 R HA 0.027 4.350 4.340 -0.028 0.000 0.266 13 R C 0.726 176.997 176.300 -0.048 0.000 1.157 13 R CA -1.843 54.235 56.100 -0.037 0.000 1.187 13 R CB 0.517 30.797 30.300 -0.034 0.000 1.179 13 R HN -0.524 7.496 8.270 -0.046 0.222 0.600 14 I N -3.584 116.962 120.570 -0.039 0.000 3.225 14 I HA -0.243 3.903 4.170 -0.040 0.000 0.189 14 I C 0.513 176.588 176.117 -0.069 0.000 1.391 14 I CA 0.838 62.113 61.300 -0.043 0.000 0.840 14 I CB -0.003 37.981 38.000 -0.026 0.000 1.702 14 I HN 0.125 8.317 8.210 -0.029 0.000 0.997 15 V N -0.667 119.209 119.914 -0.063 0.000 2.446 15 V HA 0.049 4.060 4.120 -0.182 0.000 0.244 15 V C -0.451 175.619 176.094 -0.041 0.000 1.039 15 V CA 3.102 65.346 62.300 -0.093 0.000 1.045 15 V CB -2.749 29.045 31.823 -0.048 0.000 0.681 15 V HN 0.259 8.424 8.190 -0.042 0.000 0.459 16 P HA -0.064 4.398 4.420 0.069 0.000 0.237 16 P C 0.722 178.035 177.300 0.022 0.000 1.178 16 P CA 1.886 65.004 63.100 0.030 0.000 0.766 16 P CB -0.241 31.468 31.700 0.015 0.000 0.876 17 E N -2.801 117.393 120.200 -0.010 0.000 2.400 17 E HA -0.011 4.343 4.350 0.007 0.000 0.195 17 E C 0.613 177.198 176.600 -0.025 0.000 1.012 17 E CA 1.528 57.922 56.400 -0.011 0.000 0.875 17 E CB -0.204 29.483 29.700 -0.023 0.000 0.859 17 E HN 0.310 8.466 8.360 -0.030 0.187 0.498 18 R N -1.691 118.767 120.500 -0.070 0.000 2.103 18 R HA -0.066 4.224 4.340 -0.084 0.000 0.212 18 R C 1.591 177.856 176.300 -0.059 0.000 1.107 18 R CA 2.311 58.339 56.100 -0.120 0.000 1.025 18 R CB 1.036 31.167 30.300 -0.280 0.000 0.929 18 R HN -0.593 7.473 8.270 -0.086 0.153 0.456 19 H N -1.260 117.765 119.070 -0.075 0.000 2.387 19 H HA -0.200 4.460 4.556 0.173 0.000 0.299 19 H C 2.322 177.682 175.328 0.054 0.000 1.099 19 H CA 3.551 59.629 56.048 0.050 0.000 1.315 19 H CB 0.350 30.129 29.762 0.029 0.000 1.380 19 H HN -0.288 7.975 8.280 -0.028 0.000 0.513 20 E N -1.646 118.653 120.200 0.165 0.000 2.358 20 E HA -0.130 4.289 4.350 0.115 0.000 0.195 20 E C 1.619 178.291 176.600 0.121 0.000 1.010 20 E CA 2.024 58.494 56.400 0.116 0.000 0.856 20 E CB -0.271 29.476 29.700 0.077 0.000 0.795 20 E HN -0.121 8.308 8.360 0.136 0.012 0.504 21 c N -0.762 117.892 118.600 0.089 0.000 2.462 21 c HA -0.214 4.425 4.570 0.114 0.000 0.278 21 c C 1.626 175.755 174.090 0.064 0.000 1.253 21 c CA 2.980 59.341 56.329 0.053 0.000 1.713 21 c CB -1.253 41.228 42.510 -0.048 0.000 2.049 21 c HN -0.360 7.727 8.230 0.069 0.184 0.477 22 c N -1.293 117.341 118.600 0.057 0.000 2.448 22 c HA -0.181 4.393 4.570 0.006 0.000 0.280 22 c C 1.968 176.122 174.090 0.108 0.000 1.398 22 c CA 2.644 59.006 56.329 0.055 0.000 1.774 22 c CB -2.015 40.526 42.510 0.051 0.000 1.888 22 c HN -0.336 7.936 8.230 0.070 0.000 0.519 23 R N -1.185 119.393 120.500 0.130 0.000 2.254 23 R HA 0.099 4.663 4.340 0.088 -0.171 0.195 23 R C 1.638 177.998 176.300 0.100 0.000 0.957 23 R CA 2.186 58.349 56.100 0.106 0.000 1.024 23 R CB 0.192 30.553 30.300 0.101 0.000 0.952 23 R HN -0.606 7.620 8.270 0.142 0.129 0.484 24 A N -1.357 121.556 122.820 0.155 0.000 1.984 24 A HA 0.024 4.363 4.320 0.031 0.000 0.214 24 A C 1.382 178.972 177.584 0.010 0.000 1.173 24 A CA 1.894 53.988 52.037 0.096 0.000 0.673 24 A CB 0.149 19.239 19.000 0.150 0.000 0.830 24 A HN -0.345 7.777 8.150 0.205 0.151 0.453 25 H N -1.069 118.002 119.070 0.003 0.000 2.638 25 H HA 0.047 4.601 4.556 -0.004 0.000 0.293 25 H C -0.459 174.868 175.328 -0.001 0.000 1.316 25 H CA -2.065 53.981 56.048 -0.003 0.000 1.099 25 H CB -2.279 27.476 29.762 -0.012 0.000 1.515 25 H HN -0.613 7.940 8.280 0.455 0.000 0.505 26 G N -1.776 107.063 108.800 0.066 0.000 2.422 26 G HA2 -0.505 3.475 3.960 0.032 0.000 0.301 26 G HA3 -0.505 3.474 3.960 0.032 0.000 0.301 26 G C -0.488 174.446 174.900 0.057 0.000 0.981 26 G CA 1.242 46.369 45.100 0.045 0.000 0.994 26 G HN -0.416 7.812 8.290 0.033 0.082 0.514 27 R N -1.862 118.681 120.500 0.071 0.000 3.029 27 R HA 0.361 4.724 4.340 0.039 0.000 0.239 27 R C -0.560 175.768 176.300 0.047 0.000 1.351 27 R CA -2.143 53.987 56.100 0.051 0.000 1.052 27 R CB 3.559 33.888 30.300 0.048 0.000 1.354 27 R HN -0.481 7.836 8.270 0.089 0.006 0.499 28 S N 0.864 116.583 115.700 0.032 0.000 2.206 28 S HA 0.123 4.618 4.470 0.042 0.000 0.233 28 S C 0.064 174.705 174.600 0.068 0.000 1.255 28 S CA 0.324 58.546 58.200 0.037 0.000 1.010 28 S CB 0.810 64.017 63.200 0.012 0.000 0.970 28 S HN 0.174 8.495 8.310 0.018 0.000 0.437 29 G N -1.210 107.633 108.800 0.071 0.000 2.509 29 G HA2 0.154 4.292 3.960 0.297 0.000 0.269 29 G HA3 0.154 4.240 3.960 0.211 0.000 0.269 29 G C -1.796 173.128 174.900 0.040 0.000 1.416 29 G CA -0.803 44.398 45.100 0.169 0.000 1.052 29 G HN -0.098 8.213 8.290 0.034 0.000 0.542 30 Y N -2.866 117.348 120.300 -0.144 0.000 2.313 30 Y HA 0.334 4.773 4.550 -0.185 0.000 0.332 30 Y C -1.173 174.608 175.900 -0.200 0.000 1.071 30 Y CA -1.739 56.231 58.100 -0.217 0.000 1.169 30 Y CB 0.614 38.879 38.460 -0.325 0.000 1.192 30 Y HN -0.102 8.262 8.280 0.140 0.000 0.487 31 A N 6.238 128.812 122.820 -0.411 0.000 1.919 31 A HA 0.182 4.230 4.320 -0.453 0.000 0.211 31 A C -1.713 175.706 177.584 -0.275 0.000 1.310 31 A CA 1.144 52.846 52.037 -0.557 0.000 0.651 31 A CB 1.631 20.023 19.000 -1.013 0.000 0.996 31 A HN 0.542 8.508 8.150 -0.307 0.000 0.479 32 Y N -9.426 110.933 120.300 0.099 0.000 2.717 32 Y HA 0.150 4.795 4.550 0.158 0.000 0.345 32 Y C -2.719 173.291 175.900 0.182 0.000 1.187 32 Y CA -1.594 56.585 58.100 0.131 0.000 1.128 32 Y CB 0.159 38.656 38.460 0.061 0.000 1.360 32 Y HN -0.565 7.272 8.280 -0.738 0.000 0.467 33 c N 1.874 120.683 118.600 0.350 0.000 2.246 33 c HA 0.191 4.913 4.570 0.253 0.000 0.329 33 c C -0.669 173.606 174.090 0.309 0.000 1.221 33 c CA -0.091 56.400 56.329 0.271 0.000 1.697 33 c CB -0.826 41.767 42.510 0.137 0.000 2.312 33 c HN 0.198 8.608 8.230 0.300 0.000 0.509 34 S N 6.760 122.719 115.700 0.433 0.000 2.473 34 S HA 0.310 4.889 4.470 0.182 0.000 0.307 34 S C 0.011 174.770 174.600 0.265 0.000 1.094 34 S CA -0.879 57.506 58.200 0.308 0.000 1.070 34 S CB 2.194 65.560 63.200 0.276 0.000 1.019 34 S HN 0.096 8.763 8.310 0.594 0.000 0.480 35 G N 5.221 114.108 108.800 0.145 0.000 2.578 35 G HA2 -0.376 3.627 3.960 0.073 0.000 0.284 35 G HA3 -0.376 3.654 3.960 0.116 0.000 0.284 35 G C 0.089 175.044 174.900 0.091 0.000 1.283 35 G CA 0.559 45.723 45.100 0.107 0.000 0.944 35 G HN 0.329 8.684 8.290 0.108 0.000 0.558 36 G N 1.907 110.746 108.800 0.065 0.000 3.452 36 G HA2 0.013 3.988 3.960 0.025 0.000 0.258 36 G HA3 0.013 3.985 3.960 0.021 0.000 0.258 36 G C -1.356 173.547 174.900 0.004 0.000 1.305 36 G CA -0.690 44.428 45.100 0.030 0.000 1.514 36 G HN 0.324 8.654 8.290 0.066 0.000 0.593 37 G N -1.763 107.042 108.800 0.009 0.000 2.752 37 G HA2 0.335 4.202 3.960 -0.156 0.000 0.298 37 G HA3 0.335 4.187 3.960 -0.181 0.000 0.298 37 G C -3.022 171.740 174.900 -0.230 0.000 1.434 37 G CA 0.078 45.094 45.100 -0.141 0.000 1.004 37 G HN -0.592 7.634 8.290 0.074 0.109 0.560 38 M N 2.434 121.812 119.600 -0.369 0.000 2.613 38 M HA 0.541 5.141 4.480 0.041 -0.095 0.301 38 M C -2.056 173.813 176.300 -0.718 0.000 1.205 38 M CA -0.833 54.300 55.300 -0.278 0.000 0.950 38 M CB 3.840 36.349 32.600 -0.151 0.000 1.585 38 M HN 0.333 8.419 8.290 -0.340 0.000 0.490 39 Y N -2.079 118.097 120.300 -0.207 0.000 2.524 39 Y HA 0.444 4.964 4.550 -0.177 -0.076 0.347 39 Y C -0.773 174.860 175.900 -0.445 0.000 1.005 39 Y CA -0.855 57.056 58.100 -0.315 0.000 1.025 39 Y CB 3.683 41.930 38.460 -0.355 0.000 1.275 39 Y HN 0.045 8.314 8.280 -0.018 0.000 0.460 40 c N 0.107 118.608 118.600 -0.164 0.000 2.407 40 c HA 0.371 4.959 4.570 -0.209 -0.144 0.366 40 c C -0.061 173.936 174.090 -0.154 0.000 1.213 40 c CA -1.397 54.832 56.329 -0.167 0.000 2.011 40 c CB 3.079 45.540 42.510 -0.082 0.000 2.306 40 c HN 0.559 8.623 8.230 -0.082 0.117 0.527 41 N N 0.000 118.618 118.700 -0.137 0.000 0.000 41 N HA 0.000 4.689 4.740 -0.085 0.000 0.000 41 N CA 0.000 52.999 53.050 -0.085 0.000 0.000 41 N CB 0.000 38.438 38.487 -0.081 0.000 0.000 41 N HN 0.000 8.296 8.380 -0.140 0.000 0.000