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 1vzj_1_G DATA FIRST_RESID 1 DATA SEQUENCE DTLDEAERQW KAEFHRWSSY XVHWKNQFDH YSKQ 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 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.803 40.800 0.004 0.000 0.688 2 T N 2.031 116.587 114.554 0.004 0.000 2.803 2 T HA -0.130 4.220 4.350 0.001 0.000 0.269 2 T C 1.918 176.621 174.700 0.005 0.000 1.052 2 T CA 0.479 62.582 62.100 0.005 0.000 1.136 2 T CB 0.134 69.002 68.868 -0.000 0.000 0.864 2 T HN 0.402 nan 8.240 nan 0.000 0.467 3 L N 1.273 122.495 121.223 -0.001 0.000 2.056 3 L HA -0.123 4.217 4.340 0.001 0.000 0.207 3 L C 2.036 178.911 176.870 0.009 0.000 1.078 3 L CA 1.943 56.779 54.840 -0.007 0.000 0.749 3 L CB -0.703 41.345 42.059 -0.018 0.000 0.901 3 L HN 0.205 nan 8.230 nan 0.000 0.433 4 D N -0.197 120.212 120.400 0.016 0.000 2.104 4 D HA -0.187 4.454 4.640 0.001 0.000 0.194 4 D C 2.063 178.390 176.300 0.044 0.000 0.994 4 D CA 1.361 55.380 54.000 0.031 0.000 0.830 4 D CB -0.179 40.637 40.800 0.027 0.000 0.959 4 D HN 0.299 nan 8.370 nan 0.000 0.452 5 E N 0.530 120.751 120.200 0.036 0.000 2.085 5 E HA -0.139 4.211 4.350 0.001 0.000 0.194 5 E C 2.238 178.872 176.600 0.056 0.000 0.994 5 E CA 1.010 57.435 56.400 0.041 0.000 0.801 5 E CB -0.631 29.087 29.700 0.030 0.000 0.743 5 E HN 0.523 nan 8.360 nan 0.000 0.453 6 A N 0.808 123.658 122.820 0.049 0.000 2.014 6 A HA -0.147 4.174 4.320 0.001 0.000 0.218 6 A C 2.108 179.761 177.584 0.114 0.000 1.163 6 A CA 1.197 53.271 52.037 0.063 0.000 0.652 6 A CB -0.300 18.715 19.000 0.025 0.000 0.808 6 A HN 0.241 nan 8.150 nan 0.000 0.449 7 E N 0.100 120.363 120.200 0.104 0.000 2.107 7 E HA -0.110 4.240 4.350 0.001 0.000 0.191 7 E C 2.206 178.933 176.600 0.212 0.000 0.982 7 E CA 0.720 57.221 56.400 0.169 0.000 0.809 7 E CB -0.233 29.533 29.700 0.110 0.000 0.756 7 E HN 0.619 nan 8.360 nan 0.000 0.459 8 R N 0.566 121.148 120.500 0.137 0.000 2.092 8 R HA -0.066 4.274 4.340 0.001 0.000 0.231 8 R C 2.416 178.782 176.300 0.110 0.000 1.119 8 R CA 0.969 57.137 56.100 0.115 0.000 0.970 8 R CB -0.152 30.196 30.300 0.080 0.000 0.864 8 R HN 0.226 nan 8.270 nan 0.000 0.440 9 Q N -0.693 119.176 119.800 0.115 0.000 2.167 9 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 9 Q C 1.697 177.766 176.000 0.116 0.000 0.970 9 Q CA 1.237 57.099 55.803 0.098 0.000 0.855 9 Q CB -0.111 28.681 28.738 0.090 0.000 0.911 9 Q HN 0.410 nan 8.270 nan 0.000 0.438 10 W N 1.738 123.038 121.300 0.001 0.000 2.418 10 W HA -0.129 4.531 4.660 0.001 0.000 0.292 10 W C 2.038 178.568 176.519 0.019 0.000 1.213 10 W CA 1.221 58.558 57.345 -0.013 0.000 1.283 10 W CB 0.080 29.519 29.460 -0.034 0.000 1.119 10 W HN -0.110 nan 8.180 nan 0.000 0.542 11 K N 0.729 121.098 120.400 -0.051 0.000 2.026 11 K HA -0.080 4.241 4.320 0.001 0.000 0.208 11 K C 2.233 178.608 176.600 -0.375 0.000 1.048 11 K CA 2.124 58.232 56.287 -0.299 0.000 0.929 11 K CB -1.003 31.467 32.500 -0.049 0.000 0.713 11 K HN 0.071 nan 8.250 nan 0.000 0.439 12 A N 0.502 123.274 122.820 -0.080 0.000 1.883 12 A HA -0.217 4.104 4.320 0.001 0.000 0.217 12 A C 2.111 179.665 177.584 -0.050 0.000 1.186 12 A CA 2.179 54.236 52.037 0.033 0.000 0.624 12 A CB -0.702 18.328 19.000 0.050 0.000 0.822 12 A HN 0.440 nan 8.150 nan 0.000 0.444 13 E N -1.438 118.693 120.200 -0.116 0.000 2.347 13 E HA -0.073 4.277 4.350 0.001 0.000 0.196 13 E C 1.478 177.986 176.600 -0.153 0.000 1.008 13 E CA 0.548 56.875 56.400 -0.121 0.000 0.852 13 E CB -0.284 29.354 29.700 -0.102 0.000 0.783 13 E HN 0.544 nan 8.360 nan 0.000 0.505 14 F N 0.475 120.081 119.950 -0.573 0.000 2.187 14 F HA -0.078 4.449 4.527 0.001 0.000 0.295 14 F C 1.798 177.410 175.800 -0.314 0.000 1.091 14 F CA 1.423 59.041 58.000 -0.637 0.000 1.308 14 F CB -0.581 37.721 39.000 -1.162 0.000 1.030 14 F HN 0.155 nan 8.300 nan 0.000 0.487 15 H N 0.239 119.234 119.070 -0.125 0.000 2.353 15 H HA -0.109 4.447 4.556 0.001 0.000 0.300 15 H C 2.440 177.714 175.328 -0.091 0.000 1.090 15 H CA 1.680 57.624 56.048 -0.173 0.000 1.327 15 H CB -0.499 29.161 29.762 -0.170 0.000 1.383 15 H HN 0.263 nan 8.280 nan 0.000 0.508 16 R N 0.004 120.502 120.500 -0.002 0.000 2.092 16 R HA -0.166 4.174 4.340 0.001 0.000 0.231 16 R C 2.300 178.375 176.300 -0.376 0.000 1.119 16 R CA 1.390 57.369 56.100 -0.201 0.000 0.970 16 R CB -0.342 29.817 30.300 -0.234 0.000 0.864 16 R HN 0.315 nan 8.270 nan 0.000 0.440 17 W N 0.789 121.897 121.300 -0.319 0.000 2.381 17 W HA -0.053 4.608 4.660 0.001 0.000 0.301 17 W C 2.132 178.626 176.519 -0.042 0.000 1.205 17 W CA 1.614 58.826 57.345 -0.220 0.000 1.285 17 W CB -0.322 29.078 29.460 -0.101 0.000 1.133 17 W HN -0.031 nan 8.180 nan 0.000 0.521 18 S N -0.371 115.449 115.700 0.201 0.000 2.400 18 S HA -0.237 4.233 4.470 0.001 0.000 0.232 18 S C 2.010 176.565 174.600 -0.075 0.000 1.025 18 S CA 1.559 59.773 58.200 0.024 0.000 0.993 18 S CB -0.764 62.507 63.200 0.118 0.000 0.808 18 S HN 0.370 nan 8.310 nan 0.000 0.478 19 S N -0.244 115.442 115.700 -0.023 0.000 2.368 19 S HA -0.004 4.467 4.470 0.001 0.000 0.224 19 S C 0.571 175.327 174.600 0.261 0.000 1.029 19 S CA 0.584 58.842 58.200 0.096 0.000 0.988 19 S CB -0.309 62.969 63.200 0.130 0.000 0.838 19 S HN 0.388 nan 8.310 nan 0.000 0.462 23 H N -1.067 118.046 119.070 0.072 0.000 2.353 23 H HA -0.276 4.281 4.556 0.001 0.000 0.298 23 H C 1.995 177.363 175.328 0.066 0.000 1.103 23 H CA 2.808 58.893 56.048 0.063 0.000 1.293 23 H CB -0.066 29.744 29.762 0.080 0.000 1.372 23 H HN 0.671 nan 8.280 nan 0.000 0.501 24 W N 2.255 123.594 121.300 0.064 0.000 2.388 24 W HA -0.123 4.537 4.660 0.001 0.000 0.294 24 W C 2.663 179.185 176.519 0.004 0.000 1.212 24 W CA 1.415 58.758 57.345 -0.003 0.000 1.271 24 W CB 0.025 29.447 29.460 -0.064 0.000 1.126 24 W HN -0.005 nan 8.180 nan 0.000 0.535 25 K N 0.288 120.808 120.400 0.200 0.000 2.062 25 K HA -0.231 4.090 4.320 0.001 0.000 0.205 25 K C 1.939 178.415 176.600 -0.207 0.000 1.051 25 K CA 1.633 57.895 56.287 -0.042 0.000 0.941 25 K CB -0.482 32.119 32.500 0.170 0.000 0.719 25 K HN 0.084 nan 8.250 nan 0.000 0.440 26 N N 1.166 119.757 118.700 -0.182 0.000 2.025 26 N HA -0.242 4.499 4.740 0.001 0.000 0.194 26 N C 1.803 177.011 175.510 -0.504 0.000 1.044 26 N CA 1.855 54.696 53.050 -0.348 0.000 0.851 26 N CB -0.175 38.166 38.487 -0.243 0.000 1.036 26 N HN 0.211 nan 8.380 nan 0.000 0.422 27 Q N -1.429 118.191 119.800 -0.300 0.000 2.152 27 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 27 Q C 1.800 177.670 176.000 -0.216 0.000 0.985 27 Q CA 1.630 57.323 55.803 -0.183 0.000 0.863 27 Q CB -0.300 28.344 28.738 -0.158 0.000 0.904 27 Q HN 0.480 nan 8.270 nan 0.000 0.422 28 F N 1.291 120.829 119.950 -0.687 0.000 2.075 28 F HA -0.228 4.300 4.527 0.001 0.000 0.297 28 F C 1.579 177.202 175.800 -0.294 0.000 1.113 28 F CA 1.833 59.425 58.000 -0.679 0.000 1.218 28 F CB -0.398 37.868 39.000 -1.224 0.000 0.984 28 F HN 0.108 nan 8.300 nan 0.000 0.472 29 D N -0.481 119.709 120.400 -0.350 0.000 2.116 29 D HA -0.242 4.399 4.640 0.001 0.000 0.193 29 D C 1.993 178.195 176.300 -0.163 0.000 0.998 29 D CA 2.111 55.929 54.000 -0.304 0.000 0.836 29 D CB -1.007 39.672 40.800 -0.202 0.000 0.951 29 D HN 0.552 nan 8.370 nan 0.000 0.449 30 H N -1.865 117.143 119.070 -0.102 0.000 2.561 30 H HA -0.049 4.507 4.556 0.001 0.000 0.278 30 H C 1.098 176.328 175.328 -0.163 0.000 1.014 30 H CA 0.230 56.217 56.048 -0.102 0.000 1.211 30 H CB 0.202 29.928 29.762 -0.059 0.000 1.365 30 H HN 0.210 nan 8.280 nan 0.000 0.594 31 Y N -0.641 119.564 120.300 -0.158 0.000 2.464 31 Y HA 0.104 4.654 4.550 0.001 0.000 0.288 31 Y C 1.984 177.738 175.900 -0.243 0.000 1.133 31 Y CA 0.351 58.344 58.100 -0.178 0.000 1.223 31 Y CB 0.659 39.007 38.460 -0.186 0.000 1.187 31 Y HN -0.108 nan 8.280 nan 0.000 0.539 32 S N 0.575 116.110 115.700 -0.275 0.000 2.859 32 S HA 0.027 4.498 4.470 0.001 0.000 0.245 32 S C 1.491 175.974 174.600 -0.195 0.000 1.008 32 S CA 0.222 58.233 58.200 -0.316 0.000 1.089 32 S CB -0.380 62.449 63.200 -0.619 0.000 0.798 32 S HN 0.342 nan 8.310 nan 0.000 0.477 33 K N 0.171 120.485 120.400 -0.142 0.000 2.464 33 K HA 0.219 4.539 4.320 0.001 0.000 0.206 33 K C 0.526 177.063 176.600 -0.105 0.000 1.186 33 K CA -0.021 56.205 56.287 -0.102 0.000 0.990 33 K CB 0.383 32.840 32.500 -0.071 0.000 1.003 33 K HN 0.315 nan 8.250 nan 0.000 0.562 34 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 34 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 34 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 34 Q CB 0.000 28.646 28.738 -0.154 0.000 1.108 34 Q HN 0.000 nan 8.270 nan 0.000 0.481