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 1zla_1_K DATA FIRST_RESID 4 DATA SEQUENCE PGMRLRSGRS TGAP 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 G N 1.764 110.564 108.800 -0.000 0.000 3.048 5 G HA2 0.488 4.448 3.960 -0.000 0.000 0.151 5 G HA3 0.488 4.448 3.960 -0.000 0.000 0.151 5 G C 0.126 175.026 174.900 -0.000 0.000 1.803 5 G CA -0.590 44.510 45.100 -0.000 0.000 1.047 5 G HN 0.563 8.853 8.290 -0.000 0.000 0.513 6 M N -0.207 119.393 119.600 -0.000 0.000 2.367 6 M HA 0.550 5.030 4.480 -0.000 0.000 0.339 6 M C -0.391 175.909 176.300 -0.000 0.000 1.177 6 M CA -0.757 54.543 55.300 -0.000 0.000 1.068 6 M CB 1.709 34.309 32.600 -0.000 0.000 1.602 6 M HN 0.020 8.310 8.290 -0.000 0.000 0.457 7 R N 2.830 123.330 120.500 -0.000 0.000 2.196 7 R HA 0.534 4.874 4.340 -0.000 0.000 0.340 7 R C -0.730 175.570 176.300 -0.000 0.000 1.043 7 R CA -0.266 55.834 56.100 -0.000 0.000 0.883 7 R CB 0.174 30.474 30.300 -0.000 0.000 1.078 7 R HN 0.779 9.049 8.270 -0.000 0.000 0.462 8 L N 3.896 125.119 121.223 -0.000 0.000 2.439 8 L HA 0.299 4.639 4.340 -0.000 0.000 0.261 8 L C 2.001 178.871 176.870 -0.000 0.000 1.153 8 L CA -0.497 54.343 54.840 -0.000 0.000 0.808 8 L CB 0.663 42.722 42.059 -0.000 0.000 1.126 8 L HN 0.460 8.690 8.230 -0.000 0.000 0.460 9 R N 0.660 121.160 120.500 -0.000 0.000 2.117 9 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 9 R C 2.167 178.467 176.300 -0.000 0.000 1.143 9 R CA 1.669 57.769 56.100 -0.000 0.000 0.968 9 R CB -0.488 29.812 30.300 -0.000 0.000 0.863 9 R HN 0.840 9.110 8.270 -0.000 0.000 0.444 10 S N -0.823 114.877 115.700 -0.000 0.000 2.474 10 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 10 S C 1.576 176.176 174.600 -0.000 0.000 0.997 10 S CA 1.053 59.253 58.200 -0.000 0.000 0.949 10 S CB 0.244 63.444 63.200 -0.000 0.000 0.766 10 S HN 0.596 8.906 8.310 -0.000 0.000 0.517 11 G N 1.350 110.150 108.800 -0.000 0.000 2.307 11 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.210 11 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.210 11 G C 0.244 175.144 174.900 -0.000 0.000 1.005 11 G CA -0.011 45.089 45.100 -0.000 0.000 0.634 11 G HN 0.833 9.123 8.290 -0.000 0.000 0.496 12 R N 1.402 121.902 120.500 -0.000 0.000 2.863 12 R HA 0.540 4.880 4.340 -0.000 0.000 0.273 12 R C 0.637 176.937 176.300 -0.000 0.000 1.057 12 R CA 0.899 56.999 56.100 -0.000 0.000 1.191 12 R CB 0.453 30.753 30.300 -0.000 0.000 1.104 12 R HN 0.861 9.131 8.270 -0.000 0.000 0.519 13 S N -0.429 115.271 115.700 -0.000 0.000 2.651 13 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 13 S C 0.464 175.064 174.600 -0.000 0.000 1.148 13 S CA -0.310 57.891 58.200 -0.000 0.000 0.837 13 S CB 1.628 64.828 63.200 -0.000 0.000 1.138 13 S HN 0.687 8.997 8.310 -0.000 0.000 0.478 14 T N 0.153 114.707 114.554 -0.000 0.000 2.951 14 T HA 0.406 4.756 4.350 -0.000 0.000 0.268 14 T C 1.417 176.117 174.700 -0.000 0.000 1.073 14 T CA 0.470 62.570 62.100 -0.000 0.000 1.134 14 T CB -1.402 67.466 68.868 -0.000 0.000 0.884 14 T HN 1.877 10.117 8.240 -0.000 0.000 0.479 15 G N 1.860 110.660 108.800 -0.000 0.000 2.977 15 G HA2 0.251 4.211 3.960 -0.000 0.000 0.308 15 G HA3 0.251 4.211 3.960 -0.000 0.000 0.308 15 G C 0.263 175.163 174.900 -0.000 0.000 1.491 15 G CA -0.290 44.810 45.100 -0.000 0.000 0.971 15 G HN 1.640 9.930 8.290 -0.000 0.000 0.557 16 A N -0.728 122.092 122.820 -0.000 0.000 6.506 16 A HA 0.134 4.454 4.320 -0.000 0.000 0.234 16 A C -0.704 176.880 177.584 -0.000 0.000 2.257 16 A CA 1.275 53.312 52.037 -0.000 0.000 0.695 16 A CB -2.000 17.000 19.000 -0.000 0.000 0.929 16 A HN 1.850 10.000 8.150 -0.000 0.000 0.364 17 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 17 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 17 P CB 0.000 31.700 31.700 -0.000 0.000 0.726