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 1n5z_1_Q DATA FIRST_RESID 3 DATA SEQUENCE MPPTLPHRDW 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.299 176.300 -0.002 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 3 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 4 P HA 0.385 nan 4.420 nan 0.000 0.262 4 P C -2.256 175.041 177.300 -0.004 0.000 1.199 4 P CA -0.319 62.779 63.100 -0.003 0.000 0.763 4 P CB -0.333 31.365 31.700 -0.004 0.000 0.790 5 P HA 0.023 nan 4.420 nan 0.000 0.269 5 P C 0.169 177.466 177.300 -0.006 0.000 1.217 5 P CA -0.208 62.890 63.100 -0.004 0.000 0.783 5 P CB 0.299 31.998 31.700 -0.002 0.000 0.898 6 T N 1.000 115.551 114.554 -0.006 0.000 2.903 6 T HA 0.200 4.550 4.350 0.000 0.000 0.314 6 T C 0.014 174.708 174.700 -0.010 0.000 1.078 6 T CA -0.359 61.737 62.100 -0.008 0.000 1.114 6 T CB -0.234 68.630 68.868 -0.006 0.000 0.987 6 T HN 0.140 nan 8.240 nan 0.000 0.548 7 L N 5.579 126.792 121.223 -0.016 0.000 2.334 7 L HA 0.405 4.745 4.340 0.000 0.000 0.277 7 L C -1.578 175.278 176.870 -0.023 0.000 1.075 7 L CA -2.095 52.730 54.840 -0.026 0.000 0.804 7 L CB 0.616 42.649 42.059 -0.043 0.000 1.174 7 L HN 0.604 nan 8.230 nan 0.000 0.438 8 P HA 0.066 nan 4.420 nan 0.000 0.271 8 P C -0.689 176.590 177.300 -0.034 0.000 1.233 8 P CA -0.195 62.896 63.100 -0.014 0.000 0.789 8 P CB 0.394 32.083 31.700 -0.018 0.000 0.951 9 H N 0.943 119.948 119.070 -0.108 0.000 2.509 9 H HA 0.608 5.164 4.556 0.000 0.000 0.360 9 H C 0.030 175.208 175.328 -0.249 0.000 1.398 9 H CA -0.176 55.782 56.048 -0.150 0.000 1.429 9 H CB 0.733 30.436 29.762 -0.099 0.000 1.611 9 H HN 0.392 nan 8.280 nan 0.000 0.606 10 R N 0.990 120.823 120.500 -1.112 0.000 2.979 10 R HA 0.118 4.458 4.340 0.000 0.000 0.245 10 R C -1.655 174.070 176.300 -0.959 0.000 1.104 10 R CA -0.494 54.993 56.100 -1.021 0.000 1.056 10 R CB 0.163 29.510 30.300 -1.588 0.000 1.265 10 R HN 0.759 nan 8.270 nan 0.000 0.470 11 D N 2.509 122.726 120.400 -0.304 0.000 2.870 11 D HA 0.077 4.717 4.640 0.000 0.000 0.241 11 D C -0.351 176.044 176.300 0.158 0.000 1.234 11 D CA -0.100 53.883 54.000 -0.028 0.000 0.844 11 D CB -0.139 40.757 40.800 0.161 0.000 1.051 11 D HN 0.553 nan 8.370 nan 0.000 0.469 12 W N 0.000 121.237 121.300 -0.105 0.000 2.388 12 W HA 0.000 4.660 4.660 0.000 0.000 0.303 12 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 12 W CB 0.000 29.432 29.460 -0.047 0.000 1.126 12 W HN 0.000 nan 8.180 nan 0.000 0.535