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 3otp_1_I DATA FIRST_RESID 28 DATA SEQUENCE WVSAAXXXXX XXXXXXXXXX DGSTDYGILQ I 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 28 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 28 W C 0.000 176.519 176.519 -0.000 0.000 1.175 28 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 28 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 29 V N 3.368 123.282 119.914 -0.000 0.000 2.655 29 V HA 0.502 4.622 4.120 -0.000 0.000 0.300 29 V C 0.510 176.604 176.094 -0.000 0.000 1.044 29 V CA 0.462 62.761 62.300 -0.000 0.000 1.095 29 V CB 0.622 32.445 31.823 -0.000 0.000 0.952 29 V HN 1.489 9.679 8.190 -0.000 0.000 0.485 30 S N 3.563 119.263 115.700 -0.000 0.000 2.536 30 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 30 S C -0.441 174.159 174.600 -0.000 0.000 1.134 30 S CA -0.313 57.887 58.200 -0.000 0.000 0.897 30 S CB 1.708 64.908 63.200 -0.000 0.000 1.094 30 S HN 1.302 9.612 8.310 -0.000 0.000 0.473 31 A N 1.829 124.649 122.820 -0.000 0.000 2.429 31 A HA 0.722 5.042 4.320 -0.000 0.000 0.242 31 A C 0.771 178.355 177.584 -0.000 0.000 1.088 31 A CA 0.144 52.181 52.037 -0.000 0.000 0.784 31 A CB -0.470 18.530 19.000 -0.000 0.000 1.038 31 A HN 1.805 9.955 8.150 -0.000 0.000 0.501 49 G N 0.078 108.878 108.800 -0.000 0.000 2.880 49 G HA2 0.326 4.286 3.960 -0.000 0.000 0.617 49 G HA3 0.326 4.286 3.960 -0.000 0.000 0.617 49 G C 0.723 175.623 174.900 -0.000 0.000 1.493 49 G CA 0.386 45.486 45.100 -0.000 0.000 0.916 49 G HN 2.201 10.491 8.290 -0.000 0.000 0.553 50 S N -0.695 115.005 115.700 -0.000 0.000 2.558 50 S HA 0.334 4.804 4.470 -0.000 0.000 0.293 50 S C 1.896 176.496 174.600 -0.000 0.000 1.292 50 S CA 1.227 59.427 58.200 -0.000 0.000 1.063 50 S CB 1.188 64.388 63.200 -0.000 0.000 0.831 50 S HN 2.343 10.653 8.310 -0.000 0.000 0.499 51 T N -0.606 113.948 114.554 -0.000 0.000 2.867 51 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 51 T C 1.011 175.711 174.700 -0.000 0.000 1.057 51 T CA 1.243 63.343 62.100 -0.000 0.000 1.136 51 T CB -0.636 68.232 68.868 -0.000 0.000 0.874 51 T HN 0.601 8.841 8.240 -0.000 0.000 0.466 52 D N 1.053 121.453 120.400 -0.000 0.000 2.309 52 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 52 D C 0.584 176.884 176.300 -0.000 0.000 0.968 52 D CA 1.800 55.800 54.000 -0.000 0.000 0.882 52 D CB -0.212 40.588 40.800 -0.000 0.000 0.918 52 D HN 0.781 9.151 8.370 -0.000 0.000 0.503 53 Y N -2.469 117.831 120.300 -0.000 0.000 2.643 53 Y HA 0.496 5.046 4.550 -0.000 0.000 0.347 53 Y C 0.647 176.546 175.900 -0.000 0.000 1.208 53 Y CA -1.447 56.653 58.100 -0.000 0.000 1.245 53 Y CB 0.098 38.558 38.460 -0.000 0.000 1.369 53 Y HN -0.035 8.245 8.280 -0.000 0.000 0.487 54 G N 0.377 109.177 108.800 -0.000 0.000 2.683 54 G HA2 0.499 4.459 3.960 -0.000 0.000 0.260 54 G HA3 0.499 4.459 3.960 -0.000 0.000 0.260 54 G C 0.066 174.966 174.900 -0.000 0.000 1.238 54 G CA -0.341 44.759 45.100 -0.000 0.000 0.934 54 G HN 1.137 9.427 8.290 -0.000 0.000 0.534 55 I N 0.690 121.260 120.570 -0.000 0.000 2.379 55 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 55 I C 0.192 176.309 176.117 -0.000 0.000 1.063 55 I CA 0.096 61.396 61.300 -0.000 0.000 1.351 55 I CB 0.469 38.468 38.000 -0.000 0.000 1.410 55 I HN 0.068 8.278 8.210 -0.000 0.000 0.505 56 L N 6.112 127.335 121.223 -0.000 0.000 2.358 56 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 56 L C -0.017 176.853 176.870 -0.000 0.000 1.032 56 L CA -0.656 54.184 54.840 -0.000 0.000 0.805 56 L CB 1.470 43.529 42.059 -0.000 0.000 1.253 56 L HN 0.569 8.799 8.230 -0.000 0.000 0.452 57 Q N 1.666 121.466 119.800 -0.000 0.000 2.322 57 Q HA 0.573 4.913 4.340 -0.000 0.000 0.265 57 Q C -1.152 174.848 176.000 -0.000 0.000 0.985 57 Q CA -0.379 55.423 55.803 -0.000 0.000 0.849 57 Q CB 1.710 30.448 28.738 -0.000 0.000 1.274 57 Q HN 0.503 8.773 8.270 -0.000 0.000 0.449 58 I N 0.000 120.570 120.570 -0.000 0.000 2.984 58 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 58 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 58 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 58 I HN 0.000 8.210 8.210 -0.000 0.000 0.494