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 1zuk_1_C DATA FIRST_RESID 1 DATA SEQUENCE RGPAPPPPPH R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 G N 0.802 109.601 108.800 -0.002 0.000 2.516 2 G HA2 0.430 4.386 3.960 -0.007 0.000 0.276 2 G HA3 0.430 4.386 3.960 -0.007 0.000 0.276 2 G C -2.065 172.833 174.900 -0.003 0.000 1.390 2 G CA -0.579 44.520 45.100 -0.002 0.000 1.050 2 G HN 0.479 nan 8.290 nan 0.000 0.519 3 P HA 0.430 nan 4.420 nan 0.000 0.275 3 P C -0.329 176.968 177.300 -0.004 0.000 1.227 3 P CA -0.153 62.945 63.100 -0.004 0.000 0.781 3 P CB 1.194 32.891 31.700 -0.005 0.000 0.906 4 A N 4.697 127.514 122.820 -0.005 0.000 2.351 4 A HA 0.526 4.841 4.320 -0.007 0.000 0.257 4 A C -1.683 175.897 177.584 -0.007 0.000 1.087 4 A CA -1.070 50.964 52.037 -0.005 0.000 0.798 4 A CB -1.149 17.848 19.000 -0.006 0.000 1.033 4 A HN 0.513 nan 8.150 nan 0.000 0.488 5 P HA 0.293 nan 4.420 nan 0.000 0.269 5 P C -2.458 174.835 177.300 -0.012 0.000 1.215 5 P CA -0.682 62.413 63.100 -0.009 0.000 0.780 5 P CB -0.424 31.271 31.700 -0.008 0.000 0.898 6 P HA 0.286 nan 4.420 nan 0.000 0.276 6 P C -2.478 174.806 177.300 -0.025 0.000 1.261 6 P CA -1.557 61.531 63.100 -0.020 0.000 0.800 6 P CB -0.986 30.701 31.700 -0.022 0.000 1.066 7 P HA 0.277 nan 4.420 nan 0.000 0.271 7 P C -2.361 174.906 177.300 -0.056 0.000 1.226 7 P CA -1.080 61.995 63.100 -0.041 0.000 0.765 7 P CB -0.995 30.675 31.700 -0.050 0.000 0.835 8 P HA 0.129 nan 4.420 nan 0.000 0.267 8 P C -1.980 175.265 177.300 -0.092 0.000 1.200 8 P CA -0.643 62.428 63.100 -0.049 0.000 0.772 8 P CB -0.848 30.837 31.700 -0.026 0.000 0.855 9 P HA 0.091 nan 4.420 nan 0.000 0.274 9 P C -0.335 176.902 177.300 -0.106 0.000 1.246 9 P CA -0.079 62.938 63.100 -0.140 0.000 0.795 9 P CB 0.436 32.096 31.700 -0.066 0.000 1.006 10 H N 0.906 119.976 119.070 -0.000 0.000 2.897 10 H HA 0.126 4.682 4.556 -0.000 0.000 0.347 10 H C 1.306 176.634 175.328 -0.000 0.000 1.068 10 H CA 0.470 56.518 56.048 -0.000 0.000 1.426 10 H CB 0.366 30.128 29.762 -0.000 0.000 1.410 10 H HN 0.315 nan 8.280 nan 0.000 0.597 11 R N 0.000 120.583 120.500 0.138 0.000 0.000 11 R HA 0.000 4.336 4.340 -0.007 0.000 0.000 11 R CA 0.000 56.142 56.100 0.069 0.000 0.000 11 R CB 0.000 30.328 30.300 0.048 0.000 0.000 11 R HN 0.000 nan 8.270 nan 0.000 0.000