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 2jfa_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DAFQLRQLIL RGLQD 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 A N -0.526 122.294 122.820 -0.000 0.000 2.030 2 A HA 0.498 4.818 4.320 -0.000 0.000 0.215 2 A C 2.418 180.002 177.584 -0.000 0.000 1.164 2 A CA 2.350 54.387 52.037 -0.000 0.000 0.697 2 A CB -0.994 18.006 19.000 -0.000 0.000 0.827 2 A HN 1.522 9.672 8.150 -0.000 0.000 0.457 3 F N -0.622 119.328 119.950 -0.000 0.000 2.113 3 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 3 F C 2.977 178.777 175.800 -0.000 0.000 1.103 3 F CA 2.266 60.266 58.000 -0.000 0.000 1.248 3 F CB -1.485 37.515 39.000 -0.000 0.000 0.999 3 F HN 0.540 8.840 8.300 -0.000 0.000 0.475 4 Q N 0.023 119.823 119.800 -0.000 0.000 2.234 4 Q HA -0.040 4.300 4.340 -0.000 0.000 0.206 4 Q C 2.198 178.198 176.000 -0.000 0.000 0.980 4 Q CA 1.829 57.632 55.803 -0.000 0.000 0.869 4 Q CB -1.062 27.676 28.738 -0.000 0.000 0.912 4 Q HN 0.849 9.119 8.270 -0.000 0.000 0.436 5 L N -0.304 120.919 121.223 -0.000 0.000 2.095 5 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 5 L C 2.505 179.375 176.870 -0.000 0.000 1.080 5 L CA 2.173 57.013 54.840 -0.000 0.000 0.759 5 L CB -0.405 41.654 42.059 -0.000 0.000 0.914 5 L HN 0.426 8.656 8.230 -0.000 0.000 0.439 6 R N -0.797 119.703 120.500 -0.000 0.000 2.092 6 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 6 R C 2.355 178.655 176.300 -0.000 0.000 1.119 6 R CA 1.819 57.919 56.100 -0.000 0.000 0.970 6 R CB -0.281 30.019 30.300 -0.000 0.000 0.864 6 R HN 0.597 8.867 8.270 -0.000 0.000 0.440 7 Q N 0.930 120.730 119.800 -0.000 0.000 2.002 7 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 7 Q C 2.181 178.181 176.000 -0.000 0.000 0.988 7 Q CA 1.746 57.548 55.803 -0.000 0.000 0.843 7 Q CB -1.007 27.731 28.738 -0.000 0.000 0.908 7 Q HN 0.478 8.748 8.270 -0.000 0.000 0.420 8 L N -0.417 120.806 121.223 -0.000 0.000 2.013 8 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 8 L C 2.763 179.633 176.870 -0.000 0.000 1.073 8 L CA 1.788 56.628 54.840 -0.000 0.000 0.753 8 L CB -0.539 41.520 42.059 -0.000 0.000 0.890 8 L HN 0.465 8.695 8.230 -0.000 0.000 0.432 9 I N -1.073 119.497 120.570 -0.000 0.000 2.252 9 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 9 I C 2.392 178.509 176.117 -0.000 0.000 1.102 9 I CA 0.735 62.035 61.300 -0.000 0.000 1.385 9 I CB -0.202 37.798 38.000 -0.000 0.000 1.064 9 I HN 0.192 8.402 8.210 -0.000 0.000 0.414 10 L N 1.260 122.483 121.223 -0.000 0.000 2.046 10 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 10 L C 3.013 179.883 176.870 -0.000 0.000 1.077 10 L CA 2.310 57.150 54.840 -0.000 0.000 0.747 10 L CB -1.221 40.838 42.059 -0.000 0.000 0.896 10 L HN 0.200 8.430 8.230 -0.000 0.000 0.432 11 R N -0.343 120.157 120.500 -0.000 0.000 2.083 11 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 11 R C 2.267 178.567 176.300 -0.000 0.000 1.137 11 R CA 1.691 57.791 56.100 -0.000 0.000 0.951 11 R CB -2.298 28.002 30.300 -0.000 0.000 0.851 11 R HN 0.561 8.831 8.270 -0.000 0.000 0.434 12 G N 0.382 109.182 108.800 -0.000 0.000 2.422 12 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 12 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 12 G C 1.653 176.553 174.900 -0.000 0.000 1.140 12 G CA 0.828 45.928 45.100 -0.000 0.000 0.775 12 G HN 0.441 8.731 8.290 -0.000 0.000 0.545 13 L N -0.473 120.750 121.223 -0.000 0.000 2.395 13 L HA 0.071 4.411 4.340 -0.000 0.000 0.218 13 L C 2.889 179.759 176.870 -0.000 0.000 1.130 13 L CA 0.598 55.438 54.840 -0.000 0.000 0.826 13 L CB -0.051 42.008 42.059 -0.000 0.000 0.941 13 L HN 0.252 8.482 8.230 -0.000 0.000 0.451 14 Q N -0.330 119.470 119.800 -0.000 0.000 2.324 14 Q HA 0.120 4.460 4.340 -0.000 0.000 0.207 14 Q C 0.554 176.554 176.000 -0.000 0.000 0.928 14 Q CA 0.939 56.742 55.803 -0.000 0.000 0.890 14 Q CB 0.502 29.240 28.738 -0.000 0.000 1.001 14 Q HN 0.614 8.884 8.270 -0.000 0.000 0.517 15 D N 0.000 120.400 120.400 -0.000 0.000 0.000 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 15 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 15 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 15 D HN 0.000 8.370 8.370 -0.000 0.000 0.000