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 2rr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVNEcISNPc QNDATcLDQI GEFQcIcMPG YEGVYcEI 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 D HA 0.000 4.645 4.640 0.009 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.803 40.800 0.006 0.000 0.688 2 V N 1.380 121.302 119.914 0.014 0.000 2.732 2 V HA 0.029 4.162 4.120 0.022 0.000 0.297 2 V C -0.415 175.694 176.094 0.026 0.000 1.060 2 V CA 0.290 62.602 62.300 0.020 0.000 1.038 2 V CB 0.752 32.586 31.823 0.018 0.000 1.003 2 V HN -0.114 8.083 8.190 0.011 0.000 0.481 3 N N 1.439 120.162 118.700 0.039 0.000 2.228 3 N HA 0.006 4.764 4.740 0.030 0.000 0.299 3 N C 0.314 175.861 175.510 0.062 0.000 0.829 3 N CA 0.923 53.998 53.050 0.042 0.000 0.772 3 N CB 0.527 39.037 38.487 0.039 0.000 2.041 3 N HN 0.372 8.781 8.380 0.049 0.000 1.019 4 E N 1.749 122.013 120.200 0.106 0.000 2.216 4 E HA 0.181 4.603 4.350 0.120 0.000 0.192 4 E C -0.178 176.566 176.600 0.239 0.000 0.973 4 E CA 1.145 57.659 56.400 0.189 0.000 0.851 4 E CB 0.742 30.637 29.700 0.325 0.000 0.804 4 E HN 0.184 8.603 8.360 0.098 0.000 0.477 5 c N -1.631 117.068 118.600 0.165 0.000 2.285 5 c HA 0.112 4.806 4.570 0.205 0.000 0.361 5 c C -0.133 173.997 174.090 0.067 0.000 1.361 5 c CA -0.831 55.576 56.329 0.130 0.000 1.775 5 c CB -2.567 39.978 42.510 0.058 0.000 2.409 5 c HN -0.079 8.222 8.230 0.118 0.000 0.572 6 I N 0.373 120.975 120.570 0.053 0.000 3.526 6 I HA 0.037 4.220 4.170 0.021 0.000 0.294 6 I C 0.512 176.633 176.117 0.007 0.000 1.229 6 I CA 1.172 62.486 61.300 0.024 0.000 1.408 6 I CB 1.441 39.451 38.000 0.017 0.000 1.127 6 I HN -0.206 7.946 8.210 0.065 0.096 0.439 7 S N -0.111 115.588 115.700 -0.002 0.000 2.524 7 S HA -0.072 4.384 4.470 -0.024 0.000 0.222 7 S C 0.023 174.597 174.600 -0.043 0.000 1.040 7 S CA 0.255 58.437 58.200 -0.030 0.000 0.915 7 S CB 1.685 64.853 63.200 -0.053 0.000 0.831 7 S HN -0.256 8.059 8.310 0.009 0.000 0.492 8 N N 2.362 121.050 118.700 -0.020 0.000 2.422 8 N HA -0.248 4.537 4.740 0.075 0.000 0.289 8 N C -2.468 172.947 175.510 -0.159 0.000 1.385 8 N CA 0.464 53.502 53.050 -0.019 0.000 0.639 8 N CB -0.816 37.666 38.487 -0.008 0.000 0.914 8 N HN -0.090 8.300 8.380 0.016 0.000 0.516 9 P HA -0.139 3.944 4.420 -0.562 0.000 0.221 9 P C -0.165 176.741 177.300 -0.657 0.000 1.145 9 P CA 0.511 63.148 63.100 -0.772 0.000 0.795 9 P CB 0.367 31.038 31.700 -1.714 0.000 0.775 10 c N -2.830 115.570 118.600 -0.332 0.000 2.905 10 c HA -0.186 4.524 4.570 -0.028 -0.156 0.371 10 c C 1.261 175.304 174.090 -0.080 0.000 1.299 10 c CA 0.280 56.546 56.329 -0.105 0.000 2.016 10 c CB -0.054 42.453 42.510 -0.004 0.000 2.596 10 c HN -0.029 8.013 8.230 -0.222 0.055 0.747 11 Q N -0.561 119.226 119.800 -0.022 0.000 2.471 11 Q HA 0.014 4.329 4.340 -0.041 0.000 0.259 11 Q C 0.634 176.608 176.000 -0.044 0.000 0.850 11 Q CA 0.629 56.414 55.803 -0.030 0.000 0.981 11 Q CB 1.130 29.862 28.738 -0.010 0.000 1.180 11 Q HN 0.547 8.822 8.270 0.007 0.000 0.571 12 N N 0.193 118.860 118.700 -0.056 0.000 2.297 12 N HA 0.002 4.693 4.740 -0.082 0.000 0.204 12 N C -0.387 175.099 175.510 -0.040 0.000 1.036 12 N CA 1.324 54.325 53.050 -0.083 0.000 0.991 12 N CB 0.773 39.150 38.487 -0.182 0.000 1.198 12 N HN -0.174 8.180 8.380 -0.043 0.000 0.515 13 D N -0.710 119.681 120.400 -0.015 0.000 2.996 13 D HA 0.097 4.741 4.640 0.006 0.000 0.343 13 D C -1.556 174.769 176.300 0.041 0.000 1.574 13 D CA 0.177 54.186 54.000 0.015 0.000 0.773 13 D CB 0.389 41.205 40.800 0.026 0.000 1.241 13 D HN 0.117 8.476 8.370 -0.020 0.000 0.469 14 A N -0.310 122.538 122.820 0.047 0.000 2.287 14 A HA 0.566 5.058 4.320 0.079 -0.125 0.273 14 A C -0.412 177.203 177.584 0.052 0.000 1.091 14 A CA -0.717 51.362 52.037 0.069 0.000 0.817 14 A CB 1.335 20.394 19.000 0.099 0.000 1.069 14 A HN -0.130 8.039 8.150 0.032 0.000 0.492 15 T N -2.565 112.017 114.554 0.048 0.000 2.880 15 T HA 0.237 4.602 4.350 0.025 0.000 0.279 15 T C -0.994 173.719 174.700 0.021 0.000 0.990 15 T CA -1.733 60.383 62.100 0.026 0.000 0.938 15 T CB 1.979 70.852 68.868 0.008 0.000 1.206 15 T HN -0.187 8.085 8.240 0.053 0.000 0.573 16 c N -0.572 118.014 118.600 -0.024 0.000 2.365 16 c HA 0.135 4.645 4.570 -0.100 0.000 0.349 16 c C -1.474 172.456 174.090 -0.266 0.000 1.191 16 c CA -0.458 55.792 56.329 -0.132 0.000 2.114 16 c CB 0.218 42.688 42.510 -0.067 0.000 2.367 16 c HN 0.404 8.621 8.230 -0.022 0.000 0.530 17 L N 4.597 125.479 121.223 -0.568 0.000 2.588 17 L HA 0.235 4.406 4.340 -0.282 0.000 0.256 17 L C -2.807 173.724 176.870 -0.565 0.000 1.083 17 L CA 0.474 55.067 54.840 -0.413 0.000 0.909 17 L CB 1.450 43.378 42.059 -0.218 0.000 1.121 17 L HN 0.003 7.583 8.230 -1.084 0.000 0.470 18 D N 1.419 121.547 120.400 -0.453 0.000 2.879 18 D HA 0.437 5.143 4.640 -0.208 -0.192 0.236 18 D C -0.944 175.296 176.300 -0.100 0.000 1.171 18 D CA -0.499 53.337 54.000 -0.272 0.000 0.868 18 D CB 2.611 43.282 40.800 -0.216 0.000 1.598 18 D HN -0.180 7.979 8.370 -0.351 0.000 0.497 19 Q N 4.508 124.286 119.800 -0.037 0.000 2.644 19 Q HA 0.104 4.431 4.340 -0.022 0.000 0.220 19 Q C -0.401 175.607 176.000 0.014 0.000 0.866 19 Q CA 1.305 57.100 55.803 -0.014 0.000 0.915 19 Q CB 0.937 29.666 28.738 -0.015 0.000 1.191 19 Q HN 0.667 8.925 8.270 -0.020 0.000 0.641 20 I N -2.620 117.966 120.570 0.027 0.000 4.420 20 I HA 0.134 4.327 4.170 0.039 0.000 0.292 20 I C -0.439 175.709 176.117 0.053 0.000 1.153 20 I CA 0.630 61.952 61.300 0.036 0.000 1.315 20 I CB 1.359 39.374 38.000 0.024 0.000 1.616 20 I HN -0.409 7.816 8.210 0.025 0.000 0.450 21 G N -0.037 108.795 108.800 0.053 0.000 5.302 21 G HA2 0.147 4.155 3.960 0.080 0.000 0.223 21 G HA3 0.147 4.136 3.960 0.047 0.000 0.223 21 G C -1.781 173.161 174.900 0.070 0.000 0.832 21 G CA 0.321 45.459 45.100 0.063 0.000 0.714 21 G HN -0.381 7.934 8.290 0.041 0.000 0.444 22 E N 0.656 120.907 120.200 0.085 0.000 3.074 22 E HA 0.185 4.589 4.350 0.090 0.000 0.287 22 E C -1.733 174.935 176.600 0.112 0.000 1.194 22 E CA -0.135 56.314 56.400 0.082 0.000 0.836 22 E CB 1.904 31.626 29.700 0.037 0.000 1.468 22 E HN -0.515 8.000 8.360 0.086 -0.103 0.383 23 F N 4.344 124.326 119.950 0.052 0.000 2.410 23 F HA 0.470 5.298 4.527 0.083 -0.252 0.348 23 F C -0.534 175.335 175.800 0.114 0.000 1.106 23 F CA -0.190 57.867 58.000 0.097 0.000 1.163 23 F CB 0.876 39.965 39.000 0.147 0.000 1.129 23 F HN -0.006 8.475 8.300 0.300 0.000 0.516 24 Q N 6.477 126.399 119.800 0.204 0.000 2.320 24 Q HA 0.153 4.733 4.340 0.401 0.000 0.272 24 Q C -1.939 174.185 176.000 0.206 0.000 1.023 24 Q CA -1.312 54.647 55.803 0.260 0.000 0.855 24 Q CB 4.291 33.089 28.738 0.099 0.000 1.367 24 Q HN 0.060 8.159 8.270 -0.286 0.000 0.406 25 c N 3.533 122.340 118.600 0.345 0.000 2.435 25 c HA 0.179 5.069 4.570 0.189 -0.207 0.375 25 c C 0.431 174.606 174.090 0.142 0.000 1.281 25 c CA -0.002 56.477 56.329 0.250 0.000 1.963 25 c CB -0.245 42.454 42.510 0.314 0.000 2.490 25 c HN 0.510 8.991 8.230 0.417 0.000 0.557 26 I N 7.125 127.746 120.570 0.086 0.000 2.352 26 I HA 0.055 4.265 4.170 0.067 0.000 0.290 26 I C -0.677 175.495 176.117 0.091 0.000 1.036 26 I CA -0.758 60.582 61.300 0.067 0.000 1.336 26 I CB -1.798 36.220 38.000 0.031 0.000 1.407 26 I HN -0.107 8.144 8.210 0.068 0.000 0.497 27 c N 4.480 123.147 118.600 0.111 0.000 3.292 27 c HA 0.299 4.968 4.570 0.165 0.000 0.369 27 c C -0.899 173.259 174.090 0.112 0.000 2.360 27 c CA -2.256 54.174 56.329 0.169 0.000 1.526 27 c CB 2.389 45.065 42.510 0.277 0.000 2.784 27 c HN 0.322 8.610 8.230 0.096 0.000 0.490 28 M N 1.213 120.879 119.600 0.110 0.000 2.249 28 M HA 0.490 4.936 4.480 -0.057 0.000 0.351 28 M C -1.992 174.175 176.300 -0.222 0.000 1.180 28 M CA -2.791 52.436 55.300 -0.121 0.000 1.127 28 M CB 0.850 33.280 32.600 -0.283 0.000 1.546 28 M HN 0.099 8.602 8.290 0.354 0.000 0.461 29 P HA -0.162 4.213 4.420 -0.076 0.000 0.248 29 P C -0.806 176.382 177.300 -0.188 0.000 1.254 29 P CA 1.014 64.040 63.100 -0.124 0.000 1.252 29 P CB -1.710 29.939 31.700 -0.087 0.000 1.465 30 G N 1.188 109.881 108.800 -0.178 0.000 3.468 30 G HA2 -0.149 3.764 3.960 -0.079 0.000 0.219 30 G HA3 -0.149 3.658 3.960 -0.256 0.000 0.219 30 G C -1.299 173.570 174.900 -0.051 0.000 0.968 30 G CA 0.281 45.282 45.100 -0.165 0.000 0.851 30 G HN 0.009 8.232 8.290 -0.112 0.000 0.524 31 Y N 1.757 122.067 120.300 0.018 0.000 2.365 31 Y HA 0.200 4.981 4.550 0.020 -0.220 0.340 31 Y C -0.121 175.793 175.900 0.024 0.000 1.016 31 Y CA -2.026 56.088 58.100 0.022 0.000 1.196 31 Y CB -0.126 38.350 38.460 0.027 0.000 1.167 31 Y HN -0.067 8.119 8.280 -0.157 0.000 0.509 32 E N 2.730 123.043 120.200 0.187 0.000 2.601 32 E HA 0.189 4.597 4.350 0.096 0.000 0.250 32 E C -0.117 176.534 176.600 0.085 0.000 1.099 32 E CA -1.368 55.095 56.400 0.106 0.000 0.968 32 E CB 3.527 33.269 29.700 0.071 0.000 1.290 32 E HN 0.288 8.632 8.360 0.199 0.136 0.505 33 G N -2.670 106.161 108.800 0.052 0.000 2.373 33 G HA2 -0.196 3.776 3.960 0.020 0.000 0.634 33 G HA3 -0.196 3.792 3.960 0.047 0.000 0.634 33 G C -0.203 174.703 174.900 0.011 0.000 1.267 33 G CA -0.471 44.650 45.100 0.034 0.000 1.008 33 G HN 0.036 8.352 8.290 0.043 0.000 0.497 34 V N -5.358 114.539 119.914 -0.027 0.000 2.725 34 V HA 0.148 4.201 4.120 -0.113 0.000 0.247 34 V C -0.010 175.972 176.094 -0.186 0.000 1.058 34 V CA 1.301 63.517 62.300 -0.140 0.000 1.080 34 V CB 0.575 32.256 31.823 -0.236 0.000 0.713 34 V HN 0.466 8.650 8.190 -0.010 0.000 0.465 35 Y N -0.860 119.467 120.300 0.045 0.000 2.716 35 Y HA 0.154 4.766 4.550 0.103 0.000 0.260 35 Y C -1.075 174.864 175.900 0.066 0.000 1.141 35 Y CA -0.874 57.266 58.100 0.066 0.000 1.168 35 Y CB -0.585 37.898 38.460 0.038 0.000 1.189 35 Y HN -0.249 8.095 8.280 0.107 0.000 0.549 36 c N -1.716 116.998 118.600 0.190 0.000 2.299 36 c HA -0.344 4.315 4.570 0.148 0.000 0.261 36 c C -1.346 172.803 174.090 0.099 0.000 0.903 36 c CA 0.903 57.326 56.329 0.156 0.000 2.904 36 c CB -2.329 40.284 42.510 0.173 0.000 1.688 36 c HN 0.173 8.423 8.230 0.142 0.065 0.349 37 E N 0.413 120.642 120.200 0.048 0.000 3.565 37 E HA 0.193 4.425 4.350 -0.197 0.000 0.178 37 E C -1.658 174.901 176.600 -0.069 0.000 1.028 37 E CA -0.022 56.338 56.400 -0.067 0.000 1.519 37 E CB 1.019 30.704 29.700 -0.024 0.000 1.134 37 E HN 0.350 8.756 8.360 0.076 0.000 0.368 38 I N 0.000 120.562 120.570 -0.013 0.000 0.000 38 I HA 0.000 4.162 4.170 -0.013 0.000 0.000 38 I CA 0.000 61.317 61.300 0.028 0.000 0.000 38 I CB 0.000 38.027 38.000 0.045 0.000 0.000 38 I HN 0.000 8.241 8.210 0.052 0.000 0.000