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 1prl_1_A DATA FIRST_RESID 71 DATA SEQUENCE AFAPPLPRR 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 71 A HA 0.000 4.339 4.320 0.031 0.000 0.244 71 A C 0.000 177.697 177.584 0.188 0.000 1.274 71 A CA 0.000 52.086 52.037 0.082 0.000 0.836 71 A CB 0.000 19.044 19.000 0.073 0.000 0.831 72 F N -1.103 118.847 119.950 -0.000 0.000 2.685 72 F HA -0.270 4.257 4.527 -0.000 0.000 0.336 72 F C -0.835 174.965 175.800 -0.000 0.000 1.061 72 F CA -0.334 57.666 58.000 -0.000 0.000 1.118 72 F CB -0.128 38.872 39.000 -0.000 0.000 1.436 72 F HN -0.194 8.041 8.300 -0.108 0.000 0.816 73 A N 1.888 124.770 122.820 0.103 0.000 2.567 73 A HA -0.028 4.336 4.320 0.072 0.000 0.240 73 A C -1.297 176.349 177.584 0.104 0.000 1.053 73 A CA -0.629 51.455 52.037 0.078 0.000 0.755 73 A CB -0.181 18.838 19.000 0.031 0.000 0.978 73 A HN -0.126 8.032 8.150 0.014 0.000 0.507 74 P HA 0.184 4.650 4.420 0.077 0.000 0.264 74 P C -2.059 175.273 177.300 0.053 0.000 1.236 74 P CA -1.201 61.938 63.100 0.065 0.000 0.811 74 P CB -0.369 31.355 31.700 0.041 0.000 0.840 75 P HA -0.040 4.405 4.420 0.041 0.000 0.268 75 P C -0.934 176.384 177.300 0.030 0.000 1.205 75 P CA -0.438 62.689 63.100 0.045 0.000 0.771 75 P CB 0.540 32.272 31.700 0.053 0.000 0.858 76 L N 1.517 122.754 121.223 0.023 0.000 2.737 76 L HA -0.122 4.227 4.340 0.015 0.000 0.279 76 L C 0.008 176.887 176.870 0.015 0.000 1.200 76 L CA -0.386 54.464 54.840 0.016 0.000 0.952 76 L CB -0.342 41.725 42.059 0.013 0.000 1.240 76 L HN 0.082 8.325 8.230 0.022 0.000 0.486 77 P HA 0.113 4.539 4.420 0.011 0.000 0.237 77 P C -0.732 176.572 177.300 0.008 0.000 1.723 77 P CA -0.926 62.180 63.100 0.010 0.000 0.882 77 P CB -1.202 30.503 31.700 0.008 0.000 1.810 78 R N -0.121 120.384 120.500 0.008 0.000 3.038 78 R HA -0.528 3.816 4.340 0.007 0.000 0.242 78 R C -0.785 175.518 176.300 0.005 0.000 0.866 78 R CA 0.710 56.814 56.100 0.006 0.000 0.601 78 R CB -0.592 29.711 30.300 0.006 0.000 1.107 78 R HN -0.344 7.830 8.270 0.010 0.102 0.492 79 R N 0.000 120.503 120.500 0.005 0.000 2.786 79 R HA 0.000 4.343 4.340 0.005 0.000 0.208 79 R CA 0.000 56.103 56.100 0.004 0.000 0.921 79 R CB 0.000 30.302 30.300 0.004 0.000 0.687 79 R HN 0.000 8.274 8.270 0.006 0.000 0.535