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 2vda_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMITLRKRRK LPLAVAVAAG VMSAQAMA 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 M N 4.119 123.719 119.600 -0.000 0.000 2.193 2 M HA 0.275 4.755 4.480 -0.000 0.000 0.342 2 M C -0.547 175.753 176.300 -0.000 0.000 1.413 2 M CA -0.214 55.086 55.300 -0.000 0.000 1.191 2 M CB -0.749 31.851 32.600 -0.000 0.000 1.633 2 M HN 0.094 8.384 8.290 -0.000 0.000 0.458 3 I N 6.349 126.919 120.570 -0.000 0.000 2.276 3 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 3 I C -0.441 175.676 176.117 -0.000 0.000 1.109 3 I CA -0.938 60.362 61.300 -0.000 0.000 1.229 3 I CB -1.281 36.719 38.000 -0.000 0.000 1.452 3 I HN 0.291 8.501 8.210 -0.000 0.000 0.497 4 T N 9.269 123.823 114.554 -0.000 0.000 2.848 4 T HA 0.066 4.416 4.350 -0.000 0.000 0.283 4 T C -0.747 173.953 174.700 -0.000 0.000 0.919 4 T CA 0.197 62.297 62.100 -0.000 0.000 1.071 4 T CB -0.745 68.123 68.868 -0.000 0.000 0.912 4 T HN 0.210 8.450 8.240 -0.000 0.000 0.570 5 L N 6.541 127.764 121.223 -0.000 0.000 2.292 5 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 5 L C -0.768 176.102 176.870 -0.000 0.000 1.065 5 L CA 0.065 54.905 54.840 -0.000 0.000 0.806 5 L CB 0.394 42.453 42.059 -0.000 0.000 1.175 5 L HN 0.142 8.372 8.230 -0.000 0.000 0.431 6 R N 4.389 124.889 120.500 -0.000 0.000 2.668 6 R HA 0.231 4.571 4.340 -0.000 0.000 0.272 6 R C -1.195 175.105 176.300 -0.000 0.000 1.019 6 R CA -1.187 54.913 56.100 -0.000 0.000 0.894 6 R CB 1.119 31.419 30.300 -0.000 0.000 1.228 6 R HN 0.216 8.486 8.270 -0.000 0.000 0.460 7 K N 5.517 125.917 120.400 -0.000 0.000 2.502 7 K HA 0.086 4.406 4.320 -0.000 0.000 0.244 7 K C -0.429 176.171 176.600 -0.000 0.000 1.249 7 K CA -0.047 56.240 56.287 -0.000 0.000 1.193 7 K CB -0.810 31.690 32.500 -0.000 0.000 1.674 7 K HN 0.454 8.704 8.250 -0.000 0.000 0.302 8 R N -2.385 118.115 120.500 -0.000 0.000 2.235 8 R HA -0.159 4.181 4.340 -0.000 0.000 0.213 8 R C 1.327 177.627 176.300 -0.000 0.000 1.059 8 R CA 1.175 57.275 56.100 -0.000 0.000 0.997 8 R CB 0.078 30.378 30.300 -0.000 0.000 0.884 8 R HN -0.482 7.724 8.270 -0.000 0.064 0.462 9 R N 0.647 121.147 120.500 -0.000 0.000 4.164 9 R HA 0.002 4.342 4.340 -0.000 0.000 0.195 9 R C -0.629 175.671 176.300 -0.000 0.000 1.712 9 R CA -0.734 55.366 56.100 -0.000 0.000 1.457 9 R CB -1.970 28.330 30.300 -0.000 0.000 1.387 9 R HN 0.035 8.261 8.270 -0.000 0.044 0.785 10 K N 0.762 121.162 120.400 -0.000 0.000 2.295 10 K HA -0.089 4.231 4.320 -0.000 0.000 0.270 10 K C 0.007 176.607 176.600 -0.000 0.000 1.011 10 K CA -0.326 55.961 56.287 -0.000 0.000 0.953 10 K CB 0.700 33.200 32.500 -0.000 0.000 0.956 10 K HN -0.284 7.904 8.250 -0.000 0.061 0.477 11 L N 0.365 121.588 121.223 -0.000 0.000 2.270 11 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 11 L C -0.956 175.914 176.870 -0.000 0.000 1.059 11 L CA -3.008 51.832 54.840 -0.000 0.000 0.839 11 L CB -0.600 41.459 42.059 -0.000 0.000 1.221 11 L HN -0.154 8.076 8.230 -0.000 0.000 0.431 12 P HA 0.173 4.593 4.420 -0.000 0.000 0.256 12 P C -0.185 177.115 177.300 -0.000 0.000 1.384 12 P CA -0.249 62.851 63.100 -0.000 0.000 0.879 12 P CB -0.059 31.642 31.700 -0.000 0.000 1.403 13 L N -0.359 120.864 121.223 -0.000 0.000 2.131 13 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 13 L C 1.790 178.660 176.870 -0.000 0.000 1.092 13 L CA 2.137 56.977 54.840 -0.000 0.000 0.759 13 L CB -1.347 40.712 42.059 -0.000 0.000 0.903 13 L HN 0.020 8.133 8.230 -0.000 0.117 0.435 14 A N -2.352 120.468 122.820 -0.000 0.000 1.969 14 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 14 A C 1.749 179.333 177.584 -0.000 0.000 1.169 14 A CA 2.706 54.742 52.037 -0.000 0.000 0.635 14 A CB -0.425 18.575 19.000 -0.000 0.000 0.810 14 A HN -0.186 7.942 8.150 -0.000 0.022 0.445 15 V N -1.841 118.073 119.914 -0.000 0.000 2.649 15 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 15 V C 2.142 178.236 176.094 -0.000 0.000 1.054 15 V CA 2.175 64.475 62.300 -0.000 0.000 1.073 15 V CB -0.530 31.293 31.823 -0.000 0.000 0.699 15 V HN -0.627 7.440 8.190 -0.000 0.123 0.463 16 A N -0.624 122.196 122.820 -0.000 0.000 2.125 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 16 A C 1.784 179.368 177.584 -0.000 0.000 1.156 16 A CA 2.860 54.897 52.037 -0.000 0.000 0.671 16 A CB -0.552 18.448 19.000 -0.000 0.000 0.794 16 A HN -0.057 8.010 8.150 -0.000 0.083 0.459 17 V N -1.957 117.957 119.914 -0.000 0.000 2.427 17 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 17 V C 1.801 177.895 176.094 -0.000 0.000 1.051 17 V CA 3.130 65.430 62.300 -0.000 0.000 1.048 17 V CB -1.172 30.651 31.823 -0.000 0.000 0.666 17 V HN -0.541 7.594 8.190 -0.000 0.055 0.456 18 A N -1.601 121.219 122.820 -0.000 0.000 1.898 18 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 18 A C 1.925 179.509 177.584 -0.000 0.000 1.181 18 A CA 2.760 54.797 52.037 -0.000 0.000 0.620 18 A CB -0.579 18.421 19.000 -0.000 0.000 0.819 18 A HN -0.390 7.743 8.150 -0.000 0.017 0.442 19 A N -3.064 119.756 122.820 -0.000 0.000 2.218 19 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 19 A C 2.088 179.672 177.584 -0.000 0.000 1.168 19 A CA 1.029 53.066 52.037 -0.000 0.000 0.804 19 A CB -0.551 18.449 19.000 -0.000 0.000 0.834 19 A HN -0.354 7.796 8.150 -0.000 0.000 0.482 20 G N -0.258 108.542 108.800 -0.000 0.000 2.432 20 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 20 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 20 G C 1.287 176.187 174.900 -0.000 0.000 1.135 20 G CA 1.880 46.980 45.100 -0.000 0.000 0.767 20 G HN -0.134 7.960 8.290 -0.000 0.196 0.550 21 V N 0.559 120.473 119.914 -0.000 0.000 2.469 21 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 21 V C 0.876 176.970 176.094 -0.000 0.000 1.064 21 V CA 2.552 64.852 62.300 -0.000 0.000 1.066 21 V CB -0.114 31.709 31.823 -0.000 0.000 0.667 21 V HN -0.520 7.646 8.190 -0.000 0.023 0.461 22 M N -1.855 117.745 119.600 -0.000 0.000 3.124 22 M HA 0.095 4.575 4.480 -0.000 0.000 0.298 22 M C -1.379 174.921 176.300 -0.000 0.000 1.403 22 M CA -0.658 54.642 55.300 -0.000 0.000 0.651 22 M CB 0.231 32.831 32.600 -0.000 0.000 1.412 22 M HN -0.556 7.614 8.290 -0.000 0.120 0.477 23 S N 3.540 119.240 115.700 -0.000 0.000 2.701 23 S HA 0.139 4.609 4.470 -0.000 0.000 0.317 23 S C -0.397 174.203 174.600 -0.000 0.000 1.149 23 S CA -0.127 58.073 58.200 -0.000 0.000 1.052 23 S CB -1.008 62.192 63.200 -0.000 0.000 1.257 23 S HN -0.119 8.191 8.310 -0.000 0.000 0.532 24 A N 6.272 129.092 122.820 -0.000 0.000 2.286 24 A HA 0.213 4.533 4.320 -0.000 0.000 0.286 24 A C -1.323 176.261 177.584 -0.000 0.000 1.097 24 A CA -0.168 51.869 52.037 -0.000 0.000 0.821 24 A CB 0.971 19.971 19.000 -0.000 0.000 1.076 24 A HN 0.004 8.154 8.150 -0.000 0.000 0.490 25 Q N -0.538 119.262 119.800 -0.000 0.000 2.379 25 Q HA 0.250 4.590 4.340 -0.000 0.000 0.278 25 Q C -1.214 174.786 176.000 -0.000 0.000 1.068 25 Q CA -0.643 55.160 55.803 -0.000 0.000 0.816 25 Q CB 1.207 29.945 28.738 -0.000 0.000 1.387 25 Q HN -0.023 8.247 8.270 -0.000 0.000 0.413 26 A N 3.611 126.431 122.820 -0.000 0.000 3.515 26 A HA 0.255 4.575 4.320 -0.000 0.000 0.195 26 A C 0.574 178.158 177.584 -0.000 0.000 1.726 26 A CA 0.040 52.077 52.037 -0.000 0.000 1.882 26 A CB 0.179 19.179 19.000 -0.000 0.000 1.472 26 A HN 0.441 8.591 8.150 -0.000 0.000 0.476 27 M N -1.935 117.665 119.600 -0.000 0.000 2.394 27 M HA 0.163 4.643 4.480 -0.000 0.000 0.266 27 M C 0.072 176.372 176.300 -0.000 0.000 1.098 27 M CA 1.823 57.123 55.300 -0.000 0.000 1.149 27 M CB 0.490 33.090 32.600 -0.000 0.000 1.369 27 M HN 0.362 8.652 8.290 -0.000 0.000 0.450 28 A N 0.000 122.820 122.820 -0.000 0.000 2.254 28 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 28 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 28 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 28 A HN 0.000 8.150 8.150 -0.000 0.000 0.486