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 1zhl_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPEPLPQGQL TAY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.843 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 P HA 0.248 nan 4.420 nan 0.000 0.277 2 P C -0.874 176.431 177.300 0.008 0.000 1.271 2 P CA -0.550 62.555 63.100 0.008 0.000 0.795 2 P CB 0.678 32.384 31.700 0.010 0.000 1.101 3 E N 0.936 121.142 120.200 0.010 0.000 2.415 3 E HA 0.078 4.428 4.350 0.000 0.000 0.260 3 E C -1.743 174.862 176.600 0.009 0.000 1.016 3 E CA -1.160 55.245 56.400 0.008 0.000 0.924 3 E CB -0.002 29.703 29.700 0.010 0.000 0.961 3 E HN 0.233 nan 8.360 nan 0.000 0.459 4 P HA 0.087 nan 4.420 nan 0.000 0.274 4 P C -0.614 176.690 177.300 0.007 0.000 1.237 4 P CA -0.256 62.848 63.100 0.006 0.000 0.793 4 P CB 0.505 32.208 31.700 0.004 0.000 0.977 5 L N 2.904 124.132 121.223 0.008 0.000 2.456 5 L HA 0.241 4.581 4.340 0.000 0.000 0.272 5 L C -1.388 175.486 176.870 0.006 0.000 1.189 5 L CA -1.554 53.291 54.840 0.008 0.000 0.846 5 L CB -0.348 41.716 42.059 0.009 0.000 1.111 5 L HN 0.365 nan 8.230 nan 0.000 0.475 6 P HA 0.085 nan 4.420 nan 0.000 0.275 6 P C -0.202 177.099 177.300 0.003 0.000 1.266 6 P CA -0.541 62.561 63.100 0.003 0.000 0.793 6 P CB 0.799 32.500 31.700 0.002 0.000 1.074 7 Q N -0.180 119.621 119.800 0.002 0.000 2.084 7 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 7 Q C 1.536 177.538 176.000 0.002 0.000 0.978 7 Q CA 1.796 57.600 55.803 0.002 0.000 0.844 7 Q CB -0.963 27.776 28.738 0.001 0.000 0.898 7 Q HN 0.709 nan 8.270 nan 0.000 0.426 8 G N 0.089 108.890 108.800 0.002 0.000 2.975 8 G HA2 0.161 4.121 3.960 0.000 0.000 0.159 8 G HA3 0.161 4.121 3.960 0.000 0.000 0.159 8 G C -0.470 174.433 174.900 0.005 0.000 1.525 8 G CA -0.285 44.816 45.100 0.003 0.000 1.075 8 G HN 0.169 nan 8.290 nan 0.000 0.574 9 Q N -0.461 119.342 119.800 0.006 0.000 2.256 9 Q HA 0.446 4.786 4.340 0.000 0.000 0.254 9 Q C -0.400 175.606 176.000 0.010 0.000 0.916 9 Q CA -0.658 55.150 55.803 0.008 0.000 0.932 9 Q CB 1.315 30.058 28.738 0.009 0.000 1.207 9 Q HN 0.362 nan 8.270 nan 0.000 0.426 10 L N 4.032 125.264 121.223 0.015 0.000 2.534 10 L HA 0.200 4.540 4.340 0.000 0.000 0.271 10 L C -0.654 176.231 176.870 0.025 0.000 1.178 10 L CA 0.943 55.795 54.840 0.019 0.000 0.907 10 L CB 0.349 42.423 42.059 0.026 0.000 1.164 10 L HN 0.714 nan 8.230 nan 0.000 0.482 11 T N 6.145 120.710 114.554 0.019 0.000 2.779 11 T HA 0.548 4.898 4.350 0.000 0.000 0.296 11 T C 0.513 175.243 174.700 0.049 0.000 0.938 11 T CA 0.010 62.121 62.100 0.019 0.000 1.119 11 T CB 0.583 69.447 68.868 -0.006 0.000 0.891 11 T HN 0.885 nan 8.240 nan 0.000 0.526 12 A N 3.414 126.280 122.820 0.076 0.000 2.280 12 A HA 0.602 4.922 4.320 0.000 0.000 0.268 12 A C -0.191 177.510 177.584 0.195 0.000 1.111 12 A CA -0.530 51.601 52.037 0.156 0.000 0.814 12 A CB 0.059 19.126 19.000 0.112 0.000 1.093 12 A HN 0.714 nan 8.150 nan 0.000 0.498 13 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 13 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 13 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 13 Y HN 0.000 nan 8.280 nan 0.000 0.000