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 1n8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.170 108.970 108.800 -0.000 0.000 2.179 2 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.260 2 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.260 2 G C -0.231 174.669 174.900 -0.000 0.000 0.977 2 G CA 0.366 45.466 45.100 -0.000 0.000 0.641 2 G HN 2.019 10.309 8.290 -0.000 0.000 0.533 3 V N 2.432 122.346 119.914 -0.000 0.000 2.289 3 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 3 V C -1.484 174.610 176.094 -0.000 0.000 1.026 3 V CA -1.390 60.910 62.300 -0.000 0.000 0.807 3 V CB 1.085 32.908 31.823 -0.000 0.000 1.044 3 V HN 0.269 8.459 8.190 -0.000 0.000 0.443 4 P HA 0.332 4.752 4.420 -0.000 0.000 0.271 4 P C 0.902 178.202 177.300 -0.000 0.000 1.218 4 P CA -0.243 62.857 63.100 -0.000 0.000 0.780 4 P CB 1.192 32.892 31.700 -0.000 0.000 0.901 5 A N 2.658 125.478 122.820 -0.000 0.000 1.969 5 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 5 A C 0.971 178.555 177.584 -0.000 0.000 1.169 5 A CA 0.880 52.917 52.037 -0.000 0.000 0.635 5 A CB -0.598 18.402 19.000 -0.000 0.000 0.810 5 A HN 0.576 8.726 8.150 -0.000 0.000 0.445 6 I N 0.390 120.960 120.570 -0.000 0.000 2.330 6 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 6 I C 0.148 176.265 176.117 -0.000 0.000 1.001 6 I CA -0.387 60.913 61.300 -0.000 0.000 1.193 6 I CB 1.476 39.476 38.000 -0.000 0.000 1.345 6 I HN 0.300 8.510 8.210 -0.000 0.000 0.461 7 Q N 7.203 127.003 119.800 -0.000 0.000 2.330 7 Q HA 0.214 4.554 4.340 -0.000 0.000 0.279 7 Q C -2.137 173.863 176.000 -0.000 0.000 1.024 7 Q CA -1.351 54.452 55.803 -0.000 0.000 0.900 7 Q CB 0.789 29.527 28.738 -0.000 0.000 1.221 7 Q HN 0.343 8.613 8.270 -0.000 0.000 0.396 8 P HA 0.036 4.456 4.420 -0.000 0.000 0.268 8 P C -1.431 175.869 177.300 -0.000 0.000 1.205 8 P CA -0.142 62.958 63.100 -0.000 0.000 0.771 8 P CB 0.662 32.362 31.700 -0.000 0.000 0.858 9 V N 4.802 124.716 119.914 -0.000 0.000 2.349 9 V HA 0.175 4.295 4.120 -0.000 0.000 0.284 9 V C -0.377 175.717 176.094 -0.000 0.000 1.014 9 V CA -0.600 61.700 62.300 -0.000 0.000 0.826 9 V CB 1.192 33.015 31.823 -0.000 0.000 1.009 9 V HN 0.383 8.573 8.190 -0.000 0.000 0.431 10 L N 5.363 126.586 121.223 -0.000 0.000 2.255 10 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 10 L C 0.611 177.481 176.870 -0.000 0.000 1.046 10 L CA 0.648 55.488 54.840 -0.000 0.000 0.816 10 L CB 1.043 43.102 42.059 -0.000 0.000 1.197 10 L HN 0.818 9.048 8.230 -0.000 0.000 0.427 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000