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 1etn_1_A DATA FIRST_RESID 6 DATA SEQUENCE cELcCNPAcA Gc 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 6 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 6 c C 0.000 174.090 174.090 -0.000 0.000 1.270 6 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 6 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 7 E N 1.362 121.562 120.200 -0.000 0.000 2.333 7 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 7 E C -0.092 176.508 176.600 -0.000 0.000 1.007 7 E CA 2.277 58.676 56.400 -0.000 0.000 0.845 7 E CB -0.739 28.961 29.700 -0.000 0.000 0.766 7 E HN 0.493 8.853 8.360 -0.000 0.000 0.507 8 L N -4.197 117.026 121.223 -0.000 0.000 2.667 8 L HA 0.202 4.542 4.340 -0.000 0.000 0.232 8 L C -0.787 176.083 176.870 -0.000 0.000 1.138 8 L CA -0.838 54.002 54.840 -0.000 0.000 0.921 8 L CB -0.159 41.900 42.059 -0.000 0.000 1.180 8 L HN -0.659 7.513 8.230 -0.000 0.058 0.487 9 c N -2.935 115.665 118.600 -0.000 0.000 3.899 9 c HA -0.322 4.248 4.570 -0.000 0.000 0.297 9 c C 0.801 174.891 174.090 -0.000 0.000 1.371 9 c CA 0.630 56.959 56.329 -0.000 0.000 2.088 9 c CB -3.257 39.253 42.510 -0.000 0.000 1.346 9 c HN -0.210 7.863 8.230 -0.000 0.158 0.658 10 C N -3.196 116.104 119.300 -0.000 0.000 2.500 10 C HA -0.076 4.384 4.460 -0.000 0.000 0.273 10 C C -0.253 174.738 174.990 -0.000 0.000 1.428 10 C CA -0.851 58.167 59.018 -0.000 0.000 1.766 10 C CB -1.156 26.584 27.740 -0.000 0.000 1.817 10 C HN 0.193 8.423 8.230 -0.000 0.000 0.543 11 N N 0.904 119.604 118.700 -0.000 0.000 2.277 11 N HA 0.312 5.052 4.740 -0.000 0.000 0.286 11 N C -2.431 173.079 175.510 -0.000 0.000 1.140 11 N CA -1.976 51.074 53.050 -0.000 0.000 0.799 11 N CB 2.373 40.860 38.487 -0.000 0.000 1.596 11 N HN -0.809 7.541 8.380 -0.000 0.030 0.473 12 P HA -0.037 4.523 4.420 -0.000 -0.139 0.220 12 P C -0.755 176.545 177.300 -0.000 0.000 1.148 12 P CA 1.682 64.782 63.100 -0.000 0.000 0.803 12 P CB 0.349 32.049 31.700 -0.000 0.000 0.782 13 A N -3.765 119.055 122.820 -0.000 0.000 2.209 13 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 13 A C 0.588 178.172 177.584 -0.000 0.000 1.158 13 A CA 0.454 52.491 52.037 -0.000 0.000 0.742 13 A CB -0.070 18.930 19.000 -0.000 0.000 0.790 13 A HN -0.229 8.295 8.150 -0.000 -0.374 0.472 14 c N -0.688 117.912 118.600 -0.000 0.000 2.652 14 c HA -0.043 4.527 4.570 -0.000 0.000 0.412 14 c C 0.169 174.259 174.090 -0.000 0.000 1.294 14 c CA -1.086 55.243 56.329 -0.000 0.000 2.127 14 c CB -0.930 41.580 42.510 -0.000 0.000 2.691 14 c HN -0.538 7.654 8.230 -0.000 0.038 0.615 15 A N 2.768 125.588 122.820 -0.000 0.000 2.511 15 A HA -0.145 4.175 4.320 -0.000 0.000 0.242 15 A C 0.917 178.501 177.584 -0.000 0.000 1.069 15 A CA 1.190 53.227 52.037 -0.000 0.000 0.763 15 A CB 0.042 19.042 19.000 -0.000 0.000 1.001 15 A HN 0.217 8.367 8.150 -0.000 0.000 0.498 16 G N 2.893 111.693 108.800 -0.000 0.000 2.162 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 16 G C -0.366 174.534 174.900 -0.000 0.000 0.976 16 G CA 0.039 45.139 45.100 -0.000 0.000 0.655 16 G HN 0.266 8.556 8.290 -0.000 0.000 0.533 17 c N 0.000 118.600 118.600 -0.000 0.000 2.653 17 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 17 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 17 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 17 c HN 0.000 8.186 8.230 -0.000 0.044 0.568