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_H DATA FIRST_RESID 1 DATA SEQUENCE DTLDEAERQW KAEFHRWSSY XVHWKNQFDH YS 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 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.006 54.000 0.009 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 T N -1.292 113.266 114.554 0.007 0.000 2.833 2 T HA -0.051 4.298 4.350 -0.001 0.000 0.269 2 T C 1.852 176.557 174.700 0.009 0.000 1.054 2 T CA 1.363 63.468 62.100 0.008 0.000 1.135 2 T CB -0.440 68.430 68.868 0.003 0.000 0.869 2 T HN 0.367 nan 8.240 nan 0.000 0.466 3 L N 0.458 121.683 121.223 0.004 0.000 2.249 3 L HA 0.089 4.429 4.340 -0.001 0.000 0.207 3 L C 2.605 179.482 176.870 0.011 0.000 1.090 3 L CA 0.848 55.687 54.840 -0.001 0.000 0.802 3 L CB -0.434 41.617 42.059 -0.014 0.000 0.947 3 L HN 0.153 nan 8.230 nan 0.000 0.453 4 D N 0.376 120.785 120.400 0.016 0.000 2.117 4 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 4 D C 1.980 178.304 176.300 0.041 0.000 0.987 4 D CA 1.271 55.286 54.000 0.026 0.000 0.829 4 D CB 0.190 41.004 40.800 0.023 0.000 0.961 4 D HN 0.194 nan 8.370 nan 0.000 0.460 5 E N 0.767 120.989 120.200 0.037 0.000 2.106 5 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 5 E C 1.885 178.523 176.600 0.063 0.000 0.984 5 E CA 1.022 57.450 56.400 0.046 0.000 0.806 5 E CB -0.218 29.503 29.700 0.035 0.000 0.750 5 E HN 0.183 nan 8.360 nan 0.000 0.458 6 A N 0.511 123.364 122.820 0.055 0.000 1.898 6 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 6 A C 2.180 179.834 177.584 0.116 0.000 1.181 6 A CA 1.665 53.745 52.037 0.072 0.000 0.620 6 A CB -0.561 18.458 19.000 0.032 0.000 0.819 6 A HN 0.377 nan 8.150 nan 0.000 0.442 7 E N -0.331 119.921 120.200 0.087 0.000 2.072 7 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 7 E C 2.286 179.001 176.600 0.191 0.000 0.985 7 E CA 0.953 57.425 56.400 0.119 0.000 0.801 7 E CB -0.191 29.546 29.700 0.062 0.000 0.750 7 E HN 0.512 nan 8.360 nan 0.000 0.452 8 R N 0.635 121.219 120.500 0.140 0.000 2.092 8 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 8 R C 2.261 178.653 176.300 0.154 0.000 1.119 8 R CA 1.729 57.912 56.100 0.137 0.000 0.970 8 R CB -0.172 30.183 30.300 0.092 0.000 0.864 8 R HN 0.309 nan 8.270 nan 0.000 0.440 9 Q N -0.857 119.033 119.800 0.150 0.000 2.096 9 Q HA -0.164 4.176 4.340 -0.001 0.000 0.197 9 Q C 1.725 177.824 176.000 0.165 0.000 0.964 9 Q CA 1.431 57.314 55.803 0.133 0.000 0.838 9 Q CB -0.245 28.558 28.738 0.108 0.000 0.906 9 Q HN 0.408 nan 8.270 nan 0.000 0.444 10 W N 1.537 122.868 121.300 0.052 0.000 2.329 10 W HA -0.201 4.458 4.660 -0.001 0.000 0.324 10 W C 1.925 178.522 176.519 0.129 0.000 1.222 10 W CA 1.944 59.316 57.345 0.046 0.000 1.270 10 W CB -0.126 29.323 29.460 -0.018 0.000 1.167 10 W HN -0.015 nan 8.180 nan 0.000 0.467 11 K N -0.164 120.494 120.400 0.429 0.000 2.034 11 K HA -0.274 4.046 4.320 -0.001 0.000 0.214 11 K C 2.213 179.009 176.600 0.325 0.000 1.051 11 K CA 2.055 58.587 56.287 0.408 0.000 0.931 11 K CB -0.925 31.850 32.500 0.459 0.000 0.715 11 K HN 0.250 nan 8.250 nan 0.000 0.446 12 A N 1.613 124.572 122.820 0.231 0.000 1.851 12 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 12 A C 1.946 179.602 177.584 0.119 0.000 1.195 12 A CA 1.871 54.013 52.037 0.175 0.000 0.622 12 A CB -0.571 18.498 19.000 0.114 0.000 0.831 12 A HN 0.359 nan 8.150 nan 0.000 0.444 13 E N -1.684 118.541 120.200 0.041 0.000 2.268 13 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 13 E C 1.626 178.209 176.600 -0.029 0.000 0.995 13 E CA 0.741 57.146 56.400 0.008 0.000 0.836 13 E CB -0.183 29.500 29.700 -0.030 0.000 0.763 13 E HN 0.683 nan 8.360 nan 0.000 0.491 14 F N 1.301 121.003 119.950 -0.413 0.000 2.060 14 F HA -0.156 4.371 4.527 -0.001 0.000 0.295 14 F C 1.856 177.525 175.800 -0.219 0.000 1.120 14 F CA 1.877 59.524 58.000 -0.590 0.000 1.205 14 F CB -0.644 37.613 39.000 -1.238 0.000 0.986 14 F HN 0.006 nan 8.300 nan 0.000 0.470 15 H N -0.479 118.466 119.070 -0.209 0.000 2.422 15 H HA -0.101 4.454 4.556 -0.001 0.000 0.298 15 H C 2.351 177.601 175.328 -0.129 0.000 1.098 15 H CA 1.857 57.756 56.048 -0.248 0.000 1.315 15 H CB -0.317 29.380 29.762 -0.108 0.000 1.382 15 H HN 0.236 nan 8.280 nan 0.000 0.523 16 R N -0.108 120.439 120.500 0.079 0.000 2.115 16 R HA -0.177 4.162 4.340 -0.001 0.000 0.230 16 R C 1.857 178.274 176.300 0.194 0.000 1.111 16 R CA 1.413 57.575 56.100 0.104 0.000 0.976 16 R CB -0.352 30.037 30.300 0.148 0.000 0.870 16 R HN 0.492 nan 8.270 nan 0.000 0.445 17 W N 1.021 122.316 121.300 -0.009 0.000 2.436 17 W HA -0.013 4.646 4.660 -0.001 0.000 0.284 17 W C 1.818 178.326 176.519 -0.019 0.000 1.225 17 W CA 1.468 58.831 57.345 0.030 0.000 1.271 17 W CB -0.138 29.283 29.460 -0.065 0.000 1.114 17 W HN -0.010 nan 8.180 nan 0.000 0.559 18 S N 0.010 115.527 115.700 -0.304 0.000 2.402 18 S HA -0.188 4.281 4.470 -0.001 0.000 0.229 18 S C 1.892 176.285 174.600 -0.346 0.000 1.021 18 S CA 1.567 59.466 58.200 -0.502 0.000 0.974 18 S CB -0.613 62.331 63.200 -0.426 0.000 0.800 18 S HN 0.252 nan 8.310 nan 0.000 0.484 19 S N 0.236 115.799 115.700 -0.229 0.000 2.382 19 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 19 S C 0.639 175.110 174.600 -0.216 0.000 1.027 19 S CA 0.879 58.948 58.200 -0.218 0.000 0.991 19 S CB -0.247 62.792 63.200 -0.268 0.000 0.823 19 S HN 0.444 nan 8.310 nan 0.000 0.469 23 H N -0.464 118.592 119.070 -0.023 0.000 2.353 23 H HA -0.219 4.336 4.556 -0.002 0.000 0.300 23 H C 1.820 177.177 175.328 0.049 0.000 1.090 23 H CA 2.909 58.953 56.048 -0.008 0.000 1.327 23 H CB -0.093 29.651 29.762 -0.029 0.000 1.383 23 H HN 0.572 nan 8.280 nan 0.000 0.508 24 W N 1.661 122.925 121.300 -0.061 0.000 2.355 24 W HA -0.172 4.487 4.660 -0.001 0.000 0.309 24 W C 2.387 178.876 176.519 -0.050 0.000 1.206 24 W CA 1.944 59.248 57.345 -0.068 0.000 1.284 24 W CB -0.236 29.206 29.460 -0.030 0.000 1.145 24 W HN 0.113 nan 8.180 nan 0.000 0.502 25 K N 0.888 121.300 120.400 0.020 0.000 2.152 25 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 25 K C 1.701 178.180 176.600 -0.202 0.000 1.048 25 K CA 2.075 58.285 56.287 -0.129 0.000 0.933 25 K CB -0.698 31.875 32.500 0.122 0.000 0.721 25 K HN 0.125 nan 8.250 nan 0.000 0.447 26 N N 0.125 118.705 118.700 -0.200 0.000 2.142 26 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 26 N C 1.585 176.951 175.510 -0.241 0.000 1.023 26 N CA 0.983 53.918 53.050 -0.192 0.000 0.852 26 N CB -0.105 38.265 38.487 -0.194 0.000 0.998 26 N HN 0.280 nan 8.380 nan 0.000 0.424 27 Q N -0.068 119.517 119.800 -0.359 0.000 2.079 27 Q HA -0.047 4.292 4.340 -0.001 0.000 0.200 27 Q C 1.923 177.802 176.000 -0.202 0.000 0.974 27 Q CA 0.641 56.276 55.803 -0.280 0.000 0.840 27 Q CB -0.659 27.875 28.738 -0.341 0.000 0.898 27 Q HN 0.376 nan 8.270 nan 0.000 0.430 28 F N 2.748 122.328 119.950 -0.616 0.000 2.126 28 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 28 F C 1.525 177.185 175.800 -0.233 0.000 1.096 28 F CA 1.531 59.175 58.000 -0.594 0.000 1.255 28 F CB -0.076 38.201 39.000 -1.204 0.000 0.997 28 F HN 0.025 nan 8.300 nan 0.000 0.479 29 D N -1.160 119.093 120.400 -0.246 0.000 2.178 29 D HA -0.204 4.435 4.640 -0.001 0.000 0.201 29 D C 2.014 178.240 176.300 -0.123 0.000 0.980 29 D CA 1.331 55.203 54.000 -0.213 0.000 0.842 29 D CB -0.575 40.182 40.800 -0.072 0.000 0.948 29 D HN 0.395 nan 8.370 nan 0.000 0.472 30 H N -0.465 118.508 119.070 -0.162 0.000 2.422 30 H HA -0.153 4.402 4.556 -0.001 0.000 0.298 30 H C 0.204 175.438 175.328 -0.156 0.000 1.098 30 H CA 1.085 57.058 56.048 -0.125 0.000 1.315 30 H CB -0.265 29.452 29.762 -0.075 0.000 1.382 30 H HN 0.149 nan 8.280 nan 0.000 0.523 31 Y N 0.386 120.526 120.300 -0.266 0.000 2.960 31 Y HA 0.327 4.876 4.550 -0.001 0.000 0.393 31 Y C 0.230 175.897 175.900 -0.388 0.000 1.118 31 Y CA -0.081 57.827 58.100 -0.320 0.000 1.850 31 Y CB 0.060 38.342 38.460 -0.298 0.000 1.827 31 Y HN 0.005 nan 8.280 nan 0.000 0.463 32 S N 0.000 115.566 115.700 -0.223 0.000 0.000 32 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 32 S CA 0.000 58.077 58.200 -0.204 0.000 0.000 32 S CB 0.000 63.075 63.200 -0.209 0.000 0.000 32 S HN 0.000 nan 8.310 nan 0.000 0.000