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 1f4v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGDSILSQAE IDALLN 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 G N 1.515 110.315 108.800 -0.000 0.000 2.504 2 G HA2 0.532 4.492 3.960 -0.000 0.000 0.288 2 G HA3 0.532 4.492 3.960 -0.000 0.000 0.288 2 G C -0.776 174.124 174.900 -0.000 0.000 1.182 2 G CA -0.490 44.611 45.100 -0.000 0.000 0.894 2 G HN 0.703 8.993 8.290 -0.000 0.000 0.521 3 D N -0.459 119.941 120.400 -0.000 0.000 2.358 3 D HA 0.271 4.911 4.640 -0.000 0.000 0.244 3 D C 0.055 176.355 176.300 -0.000 0.000 1.163 3 D CA 0.383 54.383 54.000 -0.000 0.000 0.945 3 D CB 1.203 42.003 40.800 -0.000 0.000 1.152 3 D HN 0.122 8.492 8.370 -0.000 0.000 0.451 4 S N 0.711 116.411 115.700 -0.000 0.000 2.466 4 S HA 0.372 4.842 4.470 -0.000 0.000 0.313 4 S C 0.269 174.869 174.600 -0.000 0.000 1.078 4 S CA -0.537 57.663 58.200 -0.000 0.000 1.115 4 S CB 0.032 63.232 63.200 -0.000 0.000 1.006 4 S HN 0.211 8.521 8.310 -0.000 0.000 0.487 5 I N 3.738 124.308 120.570 -0.000 0.000 2.359 5 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 5 I C -0.413 175.704 176.117 -0.000 0.000 0.987 5 I CA -0.683 60.617 61.300 -0.000 0.000 1.225 5 I CB 1.262 39.262 38.000 -0.000 0.000 1.366 5 I HN 0.294 8.504 8.210 -0.000 0.000 0.466 6 L N 5.230 126.453 121.223 -0.000 0.000 2.322 6 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 6 L C 0.553 177.423 176.870 -0.000 0.000 1.036 6 L CA -0.513 54.327 54.840 -0.000 0.000 0.807 6 L CB 1.766 43.825 42.059 -0.000 0.000 1.226 6 L HN 0.673 8.903 8.230 -0.000 0.000 0.433 7 S N 0.682 116.382 115.700 -0.000 0.000 2.645 7 S HA 0.078 4.548 4.470 -0.000 0.000 0.266 7 S C 0.624 175.224 174.600 -0.000 0.000 1.258 7 S CA -0.487 57.713 58.200 -0.000 0.000 0.990 7 S CB 1.520 64.719 63.200 -0.000 0.000 0.967 7 S HN 0.652 8.962 8.310 -0.000 0.000 0.556 8 Q N 1.178 120.978 119.800 -0.000 0.000 2.135 8 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 8 Q C 2.079 178.079 176.000 -0.000 0.000 0.981 8 Q CA 2.262 58.065 55.803 -0.000 0.000 0.856 8 Q CB -1.048 27.690 28.738 -0.000 0.000 0.902 8 Q HN 0.915 9.185 8.270 -0.000 0.000 0.425 9 A N 0.251 123.071 122.820 -0.000 0.000 1.898 9 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 9 A C 1.905 179.490 177.584 -0.000 0.000 1.181 9 A CA 1.525 53.562 52.037 -0.000 0.000 0.620 9 A CB -0.528 18.472 19.000 -0.000 0.000 0.819 9 A HN 0.550 8.700 8.150 -0.000 0.000 0.442 10 E N -0.264 119.936 120.200 -0.000 0.000 2.150 10 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 10 E C 1.816 178.416 176.600 -0.000 0.000 0.985 10 E CA 1.060 57.460 56.400 -0.000 0.000 0.814 10 E CB -0.271 29.429 29.700 -0.000 0.000 0.752 10 E HN 0.692 9.052 8.360 -0.000 0.000 0.466 11 I N 1.590 122.160 120.570 -0.000 0.000 2.252 11 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 11 I C 1.691 177.808 176.117 -0.000 0.000 1.102 11 I CA 0.878 62.178 61.300 -0.000 0.000 1.385 11 I CB -0.200 37.800 38.000 -0.000 0.000 1.064 11 I HN 0.002 8.212 8.210 -0.000 0.000 0.414 12 D N 1.317 121.717 120.400 -0.000 0.000 2.149 12 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 12 D C 2.259 178.559 176.300 -0.000 0.000 0.990 12 D CA 1.485 55.485 54.000 -0.000 0.000 0.839 12 D CB -0.217 40.583 40.800 -0.000 0.000 0.948 12 D HN 0.348 8.718 8.370 -0.000 0.000 0.460 13 A N 0.901 123.721 122.820 -0.000 0.000 1.892 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 13 A C 2.236 179.820 177.584 -0.000 0.000 1.188 13 A CA 1.852 53.889 52.037 -0.000 0.000 0.631 13 A CB -0.729 18.271 19.000 -0.000 0.000 0.822 13 A HN 0.432 8.582 8.150 -0.000 0.000 0.447 14 L N -4.803 116.420 121.223 -0.000 0.000 2.664 14 L HA 0.480 4.820 4.340 -0.000 0.000 0.233 14 L C 1.516 178.386 176.870 -0.000 0.000 1.113 14 L CA 0.228 55.068 54.840 -0.000 0.000 0.896 14 L CB 0.150 42.209 42.059 -0.000 0.000 1.163 14 L HN 0.166 8.396 8.230 -0.000 0.000 0.497 15 L N -0.697 120.526 121.223 -0.000 0.000 2.803 15 L HA 0.377 4.717 4.340 -0.000 0.000 0.246 15 L C 0.352 177.222 176.870 -0.000 0.000 1.100 15 L CA -0.041 54.799 54.840 -0.000 0.000 0.919 15 L CB 0.403 42.462 42.059 -0.000 0.000 1.285 15 L HN 0.252 8.482 8.230 -0.000 0.000 0.522 16 N N 0.000 118.700 118.700 -0.000 0.000 1.763 16 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 16 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 16 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 16 N HN 0.000 8.380 8.380 -0.000 0.000 0.667