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 2drm_1_G DATA FIRST_RESID 2 DATA SEQUENCE AKPVPPPRGA KPAPPPR 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 0.652 121.052 120.400 -0.000 0.000 2.533 3 K HA 0.805 5.125 4.320 -0.000 0.000 0.272 3 K C -2.831 173.769 176.600 -0.000 0.000 0.985 3 K CA -1.336 54.951 56.287 -0.000 0.000 0.876 3 K CB 1.424 33.924 32.500 -0.000 0.000 1.452 3 K HN 0.577 8.827 8.250 -0.000 0.000 0.439 4 P HA 0.124 4.544 4.420 -0.000 0.000 0.274 4 P C -0.062 177.238 177.300 -0.000 0.000 1.237 4 P CA -0.708 62.392 63.100 -0.000 0.000 0.793 4 P CB 0.689 32.389 31.700 -0.000 0.000 0.977 5 V N -1.424 118.490 119.914 -0.000 0.000 2.715 5 V HA 0.270 4.390 4.120 -0.000 0.000 0.299 5 V C -2.169 173.925 176.094 -0.000 0.000 1.054 5 V CA -1.530 60.770 62.300 -0.000 0.000 1.077 5 V CB -0.980 30.843 31.823 -0.000 0.000 0.972 5 V HN 0.455 8.645 8.190 -0.000 0.000 0.484 6 P HA 0.343 4.763 4.420 -0.000 0.000 0.269 6 P C -2.542 174.758 177.300 -0.000 0.000 1.215 6 P CA -0.764 62.336 63.100 -0.000 0.000 0.780 6 P CB -0.482 31.218 31.700 -0.000 0.000 0.898 7 P HA 0.203 4.623 4.420 -0.000 0.000 0.272 7 P C -2.302 174.998 177.300 -0.000 0.000 1.223 7 P CA -0.960 62.140 63.100 -0.000 0.000 0.784 7 P CB -1.034 30.666 31.700 -0.000 0.000 0.923 8 P HA 0.084 4.504 4.420 -0.000 0.000 0.265 8 P C -0.164 177.136 177.300 -0.000 0.000 1.187 8 P CA 0.413 63.513 63.100 -0.000 0.000 0.766 8 P CB 0.470 32.169 31.700 -0.000 0.000 0.820 9 R N 0.967 121.467 120.500 -0.000 0.000 2.532 9 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 9 R C 1.578 177.878 176.300 -0.000 0.000 1.032 9 R CA -0.386 55.714 56.100 -0.000 0.000 1.089 9 R CB 0.644 30.944 30.300 -0.000 0.000 1.098 9 R HN 0.579 8.849 8.270 -0.000 0.000 0.526 10 G N 0.191 108.991 108.800 -0.000 0.000 3.088 10 G HA2 0.209 4.169 3.960 -0.000 0.000 0.217 10 G HA3 0.209 4.169 3.960 -0.000 0.000 0.217 10 G C 0.410 175.310 174.900 -0.000 0.000 1.159 10 G CA 0.283 45.383 45.100 -0.000 0.000 0.760 10 G HN 0.792 9.082 8.290 -0.000 0.000 0.550 11 A N 0.380 123.200 122.820 -0.000 0.000 2.362 11 A HA -0.073 4.247 4.320 -0.000 0.000 0.290 11 A C 0.557 178.141 177.584 -0.000 0.000 1.441 11 A CA 1.562 53.599 52.037 -0.000 0.000 0.743 11 A CB -2.027 16.973 19.000 -0.000 0.000 1.125 11 A HN 0.997 9.147 8.150 -0.000 0.000 0.378 12 K N -0.233 120.167 120.400 -0.000 0.000 2.532 12 K HA 0.830 5.150 4.320 -0.000 0.000 0.265 12 K C -2.769 173.831 176.600 -0.000 0.000 0.948 12 K CA -1.530 54.757 56.287 -0.000 0.000 0.842 12 K CB 1.382 33.882 32.500 -0.000 0.000 1.392 12 K HN 0.169 8.419 8.250 -0.000 0.000 0.436 13 P HA 0.201 4.621 4.420 -0.000 0.000 0.274 13 P C -0.722 176.578 177.300 -0.000 0.000 1.246 13 P CA -0.578 62.522 63.100 -0.000 0.000 0.795 13 P CB 0.666 32.366 31.700 -0.000 0.000 1.006 14 A N 2.540 125.360 122.820 -0.000 0.000 2.440 14 A HA 0.431 4.751 4.320 -0.000 0.000 0.251 14 A C -1.867 175.717 177.584 -0.000 0.000 1.089 14 A CA -0.933 51.105 52.037 -0.000 0.000 0.779 14 A CB -1.373 17.627 19.000 -0.000 0.000 1.022 14 A HN 0.449 8.599 8.150 -0.000 0.000 0.492 15 P HA 0.285 4.705 4.420 -0.000 0.000 0.268 15 P C -2.367 174.933 177.300 -0.000 0.000 1.208 15 P CA -0.556 62.544 63.100 -0.000 0.000 0.777 15 P CB -0.356 31.344 31.700 -0.000 0.000 0.875 16 P HA 0.210 4.630 4.420 -0.000 0.000 0.272 16 P C -2.304 174.996 177.300 -0.000 0.000 1.223 16 P CA -0.951 62.149 63.100 -0.000 0.000 0.784 16 P CB -1.012 30.688 31.700 -0.000 0.000 0.923 17 P HA 0.056 4.476 4.420 -0.000 0.000 0.265 17 P C -1.165 176.135 177.300 -0.000 0.000 1.187 17 P CA 0.203 63.303 63.100 -0.000 0.000 0.766 17 P CB 0.764 32.464 31.700 -0.000 0.000 0.820 18 R N 0.000 120.500 120.500 -0.000 0.000 0.000 18 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 18 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 18 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 18 R HN 0.000 8.270 8.270 -0.000 0.000 0.000