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 2jry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXSFcKADEK XcEYHADccN ccLSGIcAXS TNWILPGcST SSFXKI 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 3.990 3.960 0.050 0.000 0.244 1 G C 0.000 174.936 174.900 0.059 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 4 F N 2.928 122.885 119.950 0.013 0.000 2.377 4 F HA 0.189 4.722 4.527 0.011 0.000 0.360 4 F C -1.228 174.583 175.800 0.018 0.000 1.147 4 F CA -0.140 57.867 58.000 0.013 0.000 1.170 4 F CB -0.481 38.524 39.000 0.009 0.000 1.339 4 F HN 0.117 8.652 8.300 0.392 0.000 0.552 5 c N 4.479 123.112 118.600 0.054 0.000 2.607 5 c HA 0.168 4.779 4.570 0.068 0.000 0.350 5 c C -1.578 172.506 174.090 -0.011 0.000 1.101 5 c CA -0.327 56.027 56.329 0.042 0.000 1.282 5 c CB 2.345 44.888 42.510 0.055 0.000 1.825 5 c HN 0.542 8.756 8.230 -0.027 0.000 0.460 6 K N 4.280 124.677 120.400 -0.005 0.000 2.416 6 K HA 0.384 4.682 4.320 -0.038 0.000 0.244 6 K C -0.509 176.093 176.600 0.004 0.000 1.044 6 K CA -1.341 54.934 56.287 -0.018 0.000 0.972 6 K CB 2.342 34.829 32.500 -0.021 0.000 1.286 6 K HN 0.186 8.447 8.250 0.018 0.000 0.500 7 A N -0.989 121.832 122.820 0.002 0.000 2.275 7 A HA -0.014 4.316 4.320 0.016 0.000 0.282 7 A C -1.067 176.529 177.584 0.020 0.000 1.275 7 A CA -0.014 52.030 52.037 0.012 0.000 0.842 7 A CB -0.295 18.709 19.000 0.007 0.000 1.280 7 A HN 0.102 8.248 8.150 -0.007 0.000 0.508 8 D N -3.347 117.067 120.400 0.023 0.000 2.451 8 D HA -0.097 4.626 4.640 0.033 -0.063 0.259 8 D C 0.668 176.982 176.300 0.023 0.000 1.201 8 D CA -0.563 53.454 54.000 0.029 0.000 1.028 8 D CB 0.622 41.443 40.800 0.035 0.000 1.095 8 D HN -0.236 8.148 8.370 0.022 0.000 0.539 9 E N -4.689 115.526 120.200 0.025 0.000 5.086 9 E HA -0.620 3.743 4.350 0.021 0.000 0.187 9 E C -0.232 176.378 176.600 0.016 0.000 1.056 9 E CA 2.224 58.636 56.400 0.019 0.000 2.105 9 E CB -0.043 29.666 29.700 0.016 0.000 1.787 9 E HN 0.856 9.110 8.360 0.030 0.124 0.445 13 E N -0.556 119.664 120.200 0.034 0.000 2.086 13 E HA -0.045 4.234 4.350 -0.119 0.000 0.190 13 E C -0.258 176.168 176.600 -0.291 0.000 0.975 13 E CA 0.865 57.245 56.400 -0.033 0.000 0.813 13 E CB 0.457 30.287 29.700 0.216 0.000 0.768 13 E HN 0.074 8.486 8.360 0.087 0.000 0.457 14 Y N -3.393 116.776 120.300 -0.217 0.000 2.549 14 Y HA 0.086 4.227 4.550 -0.682 0.000 0.339 14 Y C 0.491 176.156 175.900 -0.390 0.000 1.053 14 Y CA -0.690 57.160 58.100 -0.415 0.000 1.105 14 Y CB 2.620 40.949 38.460 -0.218 0.000 1.258 14 Y HN -0.657 7.786 8.280 0.272 0.000 0.478 15 H N 0.398 119.534 119.070 0.111 0.000 2.520 15 H HA 0.047 4.632 4.556 0.048 0.000 0.279 15 H C 1.092 176.467 175.328 0.080 0.000 0.990 15 H CA 0.614 56.697 56.048 0.059 0.000 1.288 15 H CB -0.050 29.714 29.762 0.004 0.000 1.446 15 H HN 0.202 7.738 8.280 -1.241 0.000 0.538 16 A N 0.137 123.088 122.820 0.218 0.000 1.929 16 A HA -0.358 4.051 4.320 0.148 0.000 0.221 16 A C 1.538 179.203 177.584 0.135 0.000 1.211 16 A CA 2.866 54.996 52.037 0.156 0.000 0.657 16 A CB -0.668 18.405 19.000 0.121 0.000 0.827 16 A HN -0.164 8.125 8.150 0.231 0.000 0.462 17 D N -1.485 118.996 120.400 0.134 0.000 2.881 17 D HA 0.055 4.813 4.640 0.197 0.000 0.240 17 D C -1.303 175.062 176.300 0.109 0.000 1.249 17 D CA 0.731 54.822 54.000 0.152 0.000 0.839 17 D CB -0.197 40.696 40.800 0.155 0.000 1.042 17 D HN -0.043 8.397 8.370 0.127 0.007 0.475 18 c N -2.912 115.752 118.600 0.106 0.000 3.113 18 c HA 0.134 4.825 4.570 0.057 -0.087 0.376 18 c C -1.164 172.972 174.090 0.076 0.000 1.077 18 c CA -0.513 55.864 56.329 0.079 0.000 1.253 18 c CB 2.209 44.769 42.510 0.084 0.000 1.637 18 c HN -0.333 7.876 8.230 0.120 0.093 0.535 19 c N 7.849 126.483 118.600 0.056 0.000 2.460 19 c HA 0.123 4.724 4.570 0.052 0.000 0.322 19 c C -0.811 173.304 174.090 0.042 0.000 1.333 19 c CA 1.022 57.380 56.329 0.048 0.000 1.631 19 c CB -2.648 39.886 42.510 0.041 0.000 1.672 19 c HN 0.336 8.594 8.230 0.046 0.000 0.596 20 N N -1.288 117.440 118.700 0.047 0.000 3.528 20 N HA 0.046 4.795 4.740 0.014 0.000 0.295 20 N C -1.972 173.558 175.510 0.033 0.000 1.444 20 N CA -0.812 52.257 53.050 0.031 0.000 0.717 20 N CB 2.059 40.571 38.487 0.042 0.000 3.262 20 N HN -0.293 8.000 8.380 0.063 0.125 0.480 21 c N 1.435 120.063 118.600 0.046 0.000 2.446 21 c HA 0.286 4.960 4.570 0.174 0.000 0.329 21 c C -1.436 172.756 174.090 0.171 0.000 1.166 21 c CA -0.273 56.114 56.329 0.096 0.000 1.341 21 c CB 1.390 43.861 42.510 -0.066 0.000 1.970 21 c HN -0.064 8.151 8.230 0.043 0.041 0.452 22 c N 8.219 126.970 118.600 0.251 0.000 2.520 22 c HA 0.179 4.936 4.570 0.056 -0.154 0.369 22 c C -0.768 173.362 174.090 0.067 0.000 1.244 22 c CA 1.397 57.772 56.329 0.077 0.000 1.677 22 c CB -2.467 40.017 42.510 -0.043 0.000 2.324 22 c HN 0.671 9.133 8.230 0.386 0.000 0.557 23 L N 6.972 128.221 121.223 0.044 0.000 2.558 23 L HA 0.355 4.709 4.340 0.023 0.000 0.260 23 L C 1.117 177.984 176.870 -0.006 0.000 1.130 23 L CA -1.473 53.380 54.840 0.021 0.000 1.049 23 L CB 2.711 44.785 42.059 0.025 0.000 1.758 23 L HN 0.318 8.573 8.230 0.040 0.000 0.555 24 S N 0.622 116.318 115.700 -0.007 0.000 2.570 24 S HA -0.300 4.161 4.470 -0.016 0.000 0.328 24 S C -0.024 174.570 174.600 -0.011 0.000 1.282 24 S CA 2.570 60.764 58.200 -0.010 0.000 1.204 24 S CB -0.208 62.992 63.200 -0.001 0.000 1.271 24 S HN 0.502 8.811 8.310 -0.002 0.000 0.449 25 G N -0.817 107.981 108.800 -0.003 0.000 5.374 25 G HA2 0.266 4.222 3.960 -0.007 0.000 0.198 25 G HA3 0.266 4.225 3.960 -0.001 0.000 0.198 25 G C -1.880 173.023 174.900 0.004 0.000 0.812 25 G CA -0.455 44.644 45.100 -0.002 0.000 0.614 25 G HN -0.134 8.157 8.290 0.002 -0.000 0.357 26 I N -1.473 119.102 120.570 0.008 0.000 2.721 26 I HA 0.123 4.453 4.170 0.014 -0.152 0.292 26 I C -1.752 174.380 176.117 0.025 0.000 1.674 26 I CA -0.328 60.981 61.300 0.016 0.000 0.993 26 I CB 3.523 41.533 38.000 0.017 0.000 1.448 26 I HN -0.647 7.567 8.210 0.006 0.000 0.500 27 c N 6.850 125.468 118.600 0.029 0.000 2.492 27 c HA 0.210 4.874 4.570 0.054 -0.061 0.362 27 c C -0.134 173.982 174.090 0.043 0.000 1.207 27 c CA 0.221 56.576 56.329 0.042 0.000 1.626 27 c CB -2.428 40.105 42.510 0.039 0.000 2.239 27 c HN 0.547 8.627 8.230 0.024 0.164 0.547 31 T N 0.260 114.610 114.554 -0.339 0.000 3.839 31 T HA 0.195 4.324 4.350 -0.368 0.000 0.230 31 T C -1.992 172.196 174.700 -0.854 0.000 1.095 31 T CA 0.640 62.448 62.100 -0.487 0.000 1.470 31 T CB 0.311 69.010 68.868 -0.282 0.000 0.881 31 T HN 0.100 8.090 8.240 -0.416 0.000 0.637 32 N N 0.525 118.222 118.700 -1.671 0.000 2.527 32 N HA 0.076 4.384 4.740 -0.719 0.000 0.279 32 N C -1.732 173.233 175.510 -0.908 0.000 1.571 32 N CA 0.634 52.925 53.050 -1.266 0.000 0.858 32 N CB 0.368 38.084 38.487 -1.285 0.000 1.422 32 N HN -0.028 6.720 8.380 -2.719 0.000 0.491 33 W N -2.682 118.599 121.300 -0.032 0.000 4.740 33 W HA 0.316 4.963 4.660 -0.021 0.000 0.160 33 W C 0.269 176.776 176.519 -0.021 0.000 1.012 33 W CA 0.348 57.680 57.345 -0.022 0.000 1.686 33 W CB -0.034 29.416 29.460 -0.016 0.000 0.528 33 W HN -0.111 7.582 8.180 -0.812 0.000 1.041 34 I N -3.863 116.855 120.570 0.246 0.000 4.244 34 I HA 0.336 4.572 4.170 0.111 0.000 0.318 34 I C -0.946 175.195 176.117 0.040 0.000 1.282 34 I CA 0.024 61.410 61.300 0.144 0.000 1.276 34 I CB 1.971 40.092 38.000 0.201 0.000 1.183 34 I HN -0.426 7.958 8.210 0.290 0.000 0.431 35 L N 2.285 123.493 121.223 -0.024 0.000 2.325 35 L HA 0.449 4.766 4.340 -0.037 0.000 0.281 35 L C -2.352 174.429 176.870 -0.148 0.000 1.004 35 L CA -2.567 52.233 54.840 -0.065 0.000 0.823 35 L CB 1.224 43.261 42.059 -0.038 0.000 1.236 35 L HN -0.662 7.534 8.230 -0.057 0.000 0.415 36 P HA 0.125 4.432 4.420 -0.187 0.000 0.276 36 P C -0.776 176.418 177.300 -0.178 0.000 1.235 36 P CA -0.363 62.646 63.100 -0.151 0.000 0.772 36 P CB 0.706 32.346 31.700 -0.099 0.000 0.871 37 G N 1.210 109.851 108.800 -0.266 0.000 4.170 37 G HA2 0.122 3.900 3.960 -0.303 0.000 0.143 37 G HA3 0.122 3.848 3.960 -0.390 0.000 0.143 37 G C -1.511 173.022 174.900 -0.612 0.000 1.261 37 G CA 0.432 45.291 45.100 -0.401 0.000 1.043 37 G HN -0.048 8.072 8.290 -0.284 0.000 0.382 38 c N 0.799 119.089 118.600 -0.518 0.000 2.620 38 c HA 0.325 4.673 4.570 -0.370 0.000 0.356 38 c C -0.459 173.437 174.090 -0.324 0.000 1.082 38 c CA -1.897 54.179 56.329 -0.422 0.000 1.293 38 c CB 0.821 43.064 42.510 -0.444 0.000 1.836 38 c HN -0.369 7.590 8.230 -0.453 0.000 0.453 39 S N 3.747 119.278 115.700 -0.282 0.000 2.457 39 S HA -0.002 4.576 4.470 -0.305 -0.291 0.294 39 S C 0.996 175.461 174.600 -0.224 0.000 1.201 39 S CA 0.721 58.757 58.200 -0.274 0.000 1.112 39 S CB 0.194 63.227 63.200 -0.279 0.000 1.018 39 S HN 0.365 8.519 8.310 -0.261 0.000 0.511 40 T N 9.958 124.392 114.554 -0.199 0.000 4.099 40 T HA -0.030 4.271 4.350 -0.083 0.000 0.223 40 T C -0.813 173.867 174.700 -0.034 0.000 0.968 40 T CA -0.415 61.626 62.100 -0.099 0.000 0.966 40 T CB -0.915 67.906 68.868 -0.078 0.000 1.328 40 T HN 0.058 8.139 8.240 -0.266 0.000 0.783 41 S N 3.279 118.947 115.700 -0.055 0.000 2.585 41 S HA 0.123 4.653 4.470 0.101 0.000 0.277 41 S C 0.572 175.306 174.600 0.223 0.000 1.241 41 S CA -0.322 57.922 58.200 0.073 0.000 1.041 41 S CB 1.233 64.394 63.200 -0.063 0.000 0.987 41 S HN -0.269 7.879 8.310 -0.144 0.075 0.512 42 S N 5.039 120.895 115.700 0.261 0.000 4.117 42 S HA -0.015 4.550 4.470 0.159 0.000 0.191 42 S C -0.492 174.274 174.600 0.276 0.000 1.308 42 S CA 0.255 58.579 58.200 0.207 0.000 0.906 42 S CB -1.076 62.195 63.200 0.119 0.000 1.565 42 S HN 0.345 8.792 8.310 0.228 0.000 0.439 46 I N 0.000 120.571 120.570 0.002 0.000 2.984 46 I HA 0.000 4.171 4.170 0.002 0.000 0.288 46 I CA 0.000 61.301 61.300 0.001 0.000 1.566 46 I CB 0.000 38.004 38.000 0.007 0.000 1.214 46 I HN 0.000 8.210 8.210 0.001 0.000 0.494