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 3puk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRDRTHELR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 R N -0.466 120.060 120.500 0.043 0.000 2.369 2 R HA 0.305 4.645 4.340 0.000 0.000 0.210 2 R C -0.621 175.701 176.300 0.036 0.000 0.881 2 R CA 0.786 56.905 56.100 0.031 0.000 1.031 2 R CB 0.718 31.034 30.300 0.026 0.000 1.184 2 R HN 0.848 nan 8.270 nan 0.000 0.581 3 D N 0.314 120.753 120.400 0.065 0.000 2.469 3 D HA 0.182 4.822 4.640 0.000 0.000 0.251 3 D C -0.008 176.334 176.300 0.069 0.000 1.173 3 D CA -0.333 53.710 54.000 0.072 0.000 0.882 3 D CB 1.126 41.983 40.800 0.095 0.000 1.129 3 D HN -0.065 nan 8.370 nan 0.000 0.549 4 R N 2.096 122.568 120.500 -0.046 0.000 2.334 4 R HA 0.094 4.434 4.340 0.000 0.000 0.216 4 R C 1.307 177.435 176.300 -0.287 0.000 0.905 4 R CA 0.049 56.019 56.100 -0.215 0.000 1.064 4 R CB -0.124 30.096 30.300 -0.134 0.000 1.046 4 R HN 0.403 nan 8.270 nan 0.000 0.508 5 T N 1.151 115.635 114.554 -0.117 0.000 2.624 5 T HA -0.236 4.114 4.350 0.000 0.000 0.268 5 T C 1.660 176.308 174.700 -0.087 0.000 1.041 5 T CA 2.358 64.420 62.100 -0.063 0.000 1.159 5 T CB -0.467 68.412 68.868 0.017 0.000 0.863 5 T HN 0.637 nan 8.240 nan 0.000 0.434 6 H N 0.970 120.040 119.070 -0.000 0.000 2.390 6 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 6 H C 2.103 177.431 175.328 -0.000 0.000 1.106 6 H CA 1.773 57.821 56.048 -0.000 0.000 1.297 6 H CB -0.478 29.284 29.762 -0.000 0.000 1.375 6 H HN 0.485 nan 8.280 nan 0.000 0.509 7 E N 0.681 120.468 120.200 -0.688 0.000 2.204 7 E HA -0.095 4.255 4.350 0.000 0.000 0.194 7 E C 1.923 178.431 176.600 -0.155 0.000 0.989 7 E CA 0.671 56.849 56.400 -0.370 0.000 0.824 7 E CB 0.007 29.442 29.700 -0.442 0.000 0.756 7 E HN 0.585 nan 8.360 nan 0.000 0.477 8 L N 0.921 122.062 121.223 -0.137 0.000 1.994 8 L HA -0.162 4.178 4.340 0.000 0.000 0.208 8 L C 1.853 178.701 176.870 -0.036 0.000 1.071 8 L CA 1.431 56.230 54.840 -0.070 0.000 0.745 8 L CB -0.487 41.539 42.059 -0.055 0.000 0.892 8 L HN 0.146 nan 8.230 nan 0.000 0.431 9 R N 0.000 120.488 120.500 -0.020 0.000 2.786 9 R HA 0.000 4.340 4.340 0.000 0.000 0.208 9 R CA 0.000 56.101 56.100 0.001 0.000 0.921 9 R CB 0.000 30.305 30.300 0.009 0.000 0.687 9 R HN 0.000 nan 8.270 nan 0.000 0.535