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_E DATA FIRST_RESID 2 DATA SEQUENCE TLDEAERQWK AEFHRWSSYX VHWKNQF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 L N 0.462 121.683 121.223 -0.004 0.000 2.189 3 L HA 0.282 4.623 4.340 0.001 0.000 0.199 3 L C 1.751 178.616 176.870 -0.009 0.000 1.074 3 L CA 0.876 55.709 54.840 -0.012 0.000 0.783 3 L CB -0.051 41.998 42.059 -0.017 0.000 0.955 3 L HN 0.079 nan 8.230 nan 0.000 0.460 4 D N -0.356 120.043 120.400 -0.003 0.000 2.354 4 D HA -0.056 4.585 4.640 0.001 0.000 0.209 4 D C 1.708 178.019 176.300 0.018 0.000 1.015 4 D CA 0.547 54.549 54.000 0.003 0.000 0.867 4 D CB 0.352 41.152 40.800 0.000 0.000 0.933 4 D HN 0.362 nan 8.370 nan 0.000 0.520 5 E N 0.450 120.661 120.200 0.019 0.000 2.276 5 E HA 0.130 4.481 4.350 0.001 0.000 0.193 5 E C 1.716 178.341 176.600 0.040 0.000 0.983 5 E CA 0.191 56.608 56.400 0.028 0.000 0.861 5 E CB 0.305 30.018 29.700 0.021 0.000 0.817 5 E HN 0.090 nan 8.360 nan 0.000 0.485 6 A N 1.011 123.853 122.820 0.037 0.000 2.206 6 A HA -0.071 4.250 4.320 0.001 0.000 0.211 6 A C 1.662 179.295 177.584 0.082 0.000 1.158 6 A CA 0.633 52.700 52.037 0.050 0.000 0.761 6 A CB -0.053 18.965 19.000 0.031 0.000 0.801 6 A HN 0.081 nan 8.150 nan 0.000 0.473 7 E N -0.705 119.539 120.200 0.074 0.000 2.364 7 E HA 0.026 4.377 4.350 0.001 0.000 0.196 7 E C 1.967 178.673 176.600 0.177 0.000 0.990 7 E CA -0.056 56.410 56.400 0.110 0.000 0.886 7 E CB 0.126 29.848 29.700 0.036 0.000 0.866 7 E HN 0.516 nan 8.360 nan 0.000 0.493 8 R N 0.530 121.100 120.500 0.118 0.000 2.119 8 R HA -0.039 4.302 4.340 0.001 0.000 0.222 8 R C 2.091 178.458 176.300 0.111 0.000 1.088 8 R CA 0.743 56.906 56.100 0.105 0.000 0.984 8 R CB -0.082 30.256 30.300 0.063 0.000 0.884 8 R HN 0.205 nan 8.270 nan 0.000 0.447 9 Q N -0.332 119.536 119.800 0.113 0.000 2.124 9 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 9 Q C 1.694 177.764 176.000 0.117 0.000 0.977 9 Q CA 1.513 57.372 55.803 0.094 0.000 0.850 9 Q CB -0.162 28.629 28.738 0.088 0.000 0.901 9 Q HN 0.399 nan 8.270 nan 0.000 0.429 10 W N 1.815 123.128 121.300 0.022 0.000 2.380 10 W HA -0.128 4.532 4.660 0.001 0.000 0.317 10 W C 2.174 178.740 176.519 0.077 0.000 1.196 10 W CA 1.287 58.653 57.345 0.034 0.000 1.307 10 W CB -0.059 29.408 29.460 0.010 0.000 1.157 10 W HN -0.108 nan 8.180 nan 0.000 0.483 11 K N 0.017 120.571 120.400 0.256 0.000 2.113 11 K HA -0.245 4.076 4.320 0.001 0.000 0.208 11 K C 2.005 178.591 176.600 -0.024 0.000 1.047 11 K CA 1.785 58.127 56.287 0.091 0.000 0.928 11 K CB -0.451 32.153 32.500 0.173 0.000 0.716 11 K HN 0.222 nan 8.250 nan 0.000 0.446 12 A N 0.738 123.553 122.820 -0.008 0.000 1.970 12 A HA -0.074 4.247 4.320 0.001 0.000 0.216 12 A C 1.683 179.223 177.584 -0.074 0.000 1.170 12 A CA 0.989 53.019 52.037 -0.013 0.000 0.645 12 A CB -0.124 18.878 19.000 0.004 0.000 0.816 12 A HN 0.261 nan 8.150 nan 0.000 0.447 13 E N -1.288 118.817 120.200 -0.158 0.000 2.427 13 E HA -0.052 4.299 4.350 0.001 0.000 0.196 13 E C 1.411 177.818 176.600 -0.323 0.000 1.028 13 E CA 0.325 56.588 56.400 -0.227 0.000 0.864 13 E CB -0.155 29.414 29.700 -0.218 0.000 0.813 13 E HN 0.730 nan 8.360 nan 0.000 0.514 14 F N 0.682 120.299 119.950 -0.556 0.000 2.118 14 F HA -0.120 4.408 4.527 0.001 0.000 0.293 14 F C 2.251 178.006 175.800 -0.075 0.000 1.102 14 F CA 1.444 59.137 58.000 -0.512 0.000 1.247 14 F CB -0.187 38.340 39.000 -0.789 0.000 1.017 14 F HN 0.008 nan 8.300 nan 0.000 0.475 15 H N 0.133 119.145 119.070 -0.095 0.000 2.524 15 H HA 0.009 4.566 4.556 0.001 0.000 0.282 15 H C 2.312 177.505 175.328 -0.224 0.000 1.016 15 H CA 1.291 57.257 56.048 -0.136 0.000 1.270 15 H CB -0.186 29.597 29.762 0.035 0.000 1.394 15 H HN 0.263 nan 8.280 nan 0.000 0.568 16 R N -0.831 119.554 120.500 -0.192 0.000 2.075 16 R HA -0.179 4.162 4.340 0.001 0.000 0.232 16 R C 2.002 177.972 176.300 -0.550 0.000 1.126 16 R CA 1.640 57.541 56.100 -0.333 0.000 0.963 16 R CB -0.571 29.519 30.300 -0.349 0.000 0.858 16 R HN 0.459 nan 8.270 nan 0.000 0.435 17 W N 0.898 121.795 121.300 -0.671 0.000 2.354 17 W HA -0.125 4.536 4.660 0.001 0.000 0.315 17 W C 2.354 178.558 176.519 -0.525 0.000 1.206 17 W CA 1.872 58.844 57.345 -0.622 0.000 1.290 17 W CB -0.748 28.361 29.460 -0.586 0.000 1.152 17 W HN 0.036 nan 8.180 nan 0.000 0.489 18 S N -0.460 114.841 115.700 -0.664 0.000 2.400 18 S HA -0.241 4.229 4.470 0.001 0.000 0.232 18 S C 2.118 176.287 174.600 -0.717 0.000 1.025 18 S CA 1.724 59.389 58.200 -0.892 0.000 0.993 18 S CB -0.876 61.786 63.200 -0.896 0.000 0.808 18 S HN 0.397 nan 8.310 nan 0.000 0.478 19 S N -0.687 114.678 115.700 -0.560 0.000 2.414 19 S HA 0.056 4.526 4.470 0.001 0.000 0.227 19 S C 0.596 174.980 174.600 -0.359 0.000 1.022 19 S CA 0.189 58.145 58.200 -0.408 0.000 0.958 19 S CB -0.319 62.721 63.200 -0.266 0.000 0.797 19 S HN 0.473 nan 8.310 nan 0.000 0.493 23 H N -1.265 117.799 119.070 -0.010 0.000 2.387 23 H HA -0.266 4.291 4.556 0.001 0.000 0.299 23 H C 1.928 177.267 175.328 0.018 0.000 1.099 23 H CA 2.203 58.245 56.048 -0.010 0.000 1.315 23 H CB 0.123 29.868 29.762 -0.028 0.000 1.380 23 H HN 0.615 nan 8.280 nan 0.000 0.513 24 W N 2.688 124.001 121.300 0.022 0.000 2.333 24 W HA -0.207 4.454 4.660 0.001 0.000 0.316 24 W C 2.486 179.024 176.519 0.032 0.000 1.215 24 W CA 1.593 58.937 57.345 -0.001 0.000 1.278 24 W CB -0.135 29.293 29.460 -0.054 0.000 1.154 24 W HN -0.065 nan 8.180 nan 0.000 0.486 25 K N 0.062 120.435 120.400 -0.045 0.000 2.360 25 K HA -0.184 4.137 4.320 0.001 0.000 0.201 25 K C 1.355 177.852 176.600 -0.171 0.000 1.046 25 K CA 1.507 57.654 56.287 -0.233 0.000 0.945 25 K CB -0.403 32.083 32.500 -0.024 0.000 0.750 25 K HN 0.171 nan 8.250 nan 0.000 0.464 26 N N 1.198 119.844 118.700 -0.090 0.000 2.422 26 N HA -0.113 4.628 4.740 0.001 0.000 0.181 26 N C 1.573 177.026 175.510 -0.095 0.000 1.080 26 N CA 0.610 53.622 53.050 -0.062 0.000 0.893 26 N CB 0.249 38.723 38.487 -0.022 0.000 0.973 26 N HN 0.519 nan 8.380 nan 0.000 0.456 27 Q N -0.579 119.128 119.800 -0.155 0.000 2.079 27 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 27 Q C 0.618 176.509 176.000 -0.183 0.000 0.974 27 Q CA 0.578 56.278 55.803 -0.171 0.000 0.840 27 Q CB -0.289 28.324 28.738 -0.209 0.000 0.898 27 Q HN 0.096 nan 8.270 nan 0.000 0.430 28 F N 0.000 119.765 119.950 -0.309 0.000 2.286 28 F HA 0.000 4.528 4.527 0.001 0.000 0.279 28 F CA 0.000 57.852 58.000 -0.247 0.000 1.383 28 F CB 0.000 38.815 39.000 -0.308 0.000 1.145 28 F HN 0.000 nan 8.300 nan 0.000 0.574