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_E DATA FIRST_RESID 3 DATA SEQUENCE DSILSQAEID ALLN 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 3 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 3 D C 0.000 176.300 176.300 -0.000 0.000 2.045 3 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4 S N -0.588 115.112 115.700 -0.000 0.000 2.713 4 S HA 0.686 5.156 4.470 -0.000 0.000 0.296 4 S C -0.782 173.818 174.600 -0.000 0.000 1.114 4 S CA -0.638 57.562 58.200 -0.000 0.000 0.997 4 S CB 0.340 63.540 63.200 -0.000 0.000 1.249 4 S HN 0.196 8.506 8.310 -0.000 0.000 0.534 5 I N 2.116 122.686 120.570 -0.000 0.000 2.396 5 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 5 I C -0.663 175.454 176.117 -0.000 0.000 0.999 5 I CA -0.360 60.940 61.300 -0.000 0.000 1.310 5 I CB 0.976 38.976 38.000 -0.000 0.000 1.404 5 I HN 0.413 8.623 8.210 -0.000 0.000 0.496 6 L N 5.391 126.614 121.223 -0.000 0.000 2.322 6 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 6 L C 0.549 177.419 176.870 -0.000 0.000 1.036 6 L CA -0.530 54.310 54.840 -0.000 0.000 0.807 6 L CB 1.709 43.768 42.059 -0.000 0.000 1.226 6 L HN 0.685 8.915 8.230 -0.000 0.000 0.433 7 S N 0.729 116.429 115.700 -0.000 0.000 2.614 7 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 7 S C 0.636 175.236 174.600 -0.000 0.000 1.303 7 S CA -0.483 57.717 58.200 -0.000 0.000 1.000 7 S CB 1.514 64.715 63.200 -0.000 0.000 0.935 7 S HN 0.659 8.969 8.310 -0.000 0.000 0.551 8 Q N 1.266 121.066 119.800 -0.000 0.000 2.181 8 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 8 Q C 2.064 178.064 176.000 -0.000 0.000 0.980 8 Q CA 2.230 58.033 55.803 -0.000 0.000 0.862 8 Q CB -1.026 27.712 28.738 -0.000 0.000 0.905 8 Q HN 0.916 9.186 8.270 -0.000 0.000 0.429 9 A N 0.279 123.099 122.820 -0.000 0.000 1.873 9 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 9 A C 1.901 179.485 177.584 -0.000 0.000 1.186 9 A CA 1.518 53.555 52.037 -0.000 0.000 0.616 9 A CB -0.530 18.470 19.000 -0.000 0.000 0.823 9 A HN 0.549 8.699 8.150 -0.000 0.000 0.442 10 E N -0.298 119.902 120.200 -0.000 0.000 2.150 10 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 10 E C 1.797 178.397 176.600 -0.000 0.000 0.985 10 E CA 1.037 57.437 56.400 -0.000 0.000 0.814 10 E CB -0.258 29.442 29.700 -0.000 0.000 0.752 10 E HN 0.695 9.055 8.360 -0.000 0.000 0.466 11 I N 1.508 122.078 120.570 -0.000 0.000 2.353 11 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 11 I C 1.665 177.782 176.117 -0.000 0.000 1.119 11 I CA 0.797 62.097 61.300 -0.000 0.000 1.417 11 I CB -0.163 37.837 38.000 -0.000 0.000 1.078 11 I HN -0.008 8.202 8.210 -0.000 0.000 0.421 12 D N 1.377 121.777 120.400 -0.000 0.000 2.149 12 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 12 D C 2.263 178.563 176.300 -0.000 0.000 0.990 12 D CA 1.467 55.467 54.000 -0.000 0.000 0.839 12 D CB -0.197 40.603 40.800 -0.000 0.000 0.948 12 D HN 0.340 8.710 8.370 -0.000 0.000 0.460 13 A N 0.947 123.767 122.820 -0.000 0.000 1.892 13 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 13 A C 2.232 179.816 177.584 -0.000 0.000 1.188 13 A CA 1.859 53.897 52.037 -0.000 0.000 0.631 13 A CB -0.724 18.276 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 -4.886 116.337 121.223 -0.000 0.000 2.693 14 L HA 0.494 4.834 4.340 -0.000 0.000 0.235 14 L C 1.457 178.327 176.870 -0.000 0.000 1.127 14 L CA 0.209 55.050 54.840 -0.000 0.000 0.914 14 L CB 0.190 42.249 42.059 -0.000 0.000 1.193 14 L HN 0.164 8.394 8.230 -0.000 0.000 0.502 15 L N -0.744 120.479 121.223 -0.000 0.000 2.803 15 L HA 0.380 4.720 4.340 -0.000 0.000 0.246 15 L C 0.362 177.232 176.870 -0.000 0.000 1.100 15 L CA -0.051 54.789 54.840 -0.000 0.000 0.919 15 L CB 0.415 42.474 42.059 -0.000 0.000 1.285 15 L HN 0.248 8.478 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