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 1g8c_16_A DATA FIRST_RESID 1 DATA SEQUENCE ILPWKWPWWP WRR 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 I HA 0.000 4.075 4.170 -0.158 0.000 0.288 1 I C 0.000 176.001 176.117 -0.193 0.000 1.063 1 I CA 0.000 61.224 61.300 -0.127 0.000 1.566 1 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 2 L N 0.261 121.316 121.223 -0.281 0.000 3.755 2 L HA -0.157 3.829 4.340 -0.590 0.000 0.587 2 L C -1.283 175.187 176.870 -0.668 0.000 1.235 2 L CA -0.121 54.461 54.840 -0.430 0.000 0.876 2 L CB -0.208 41.853 42.059 0.002 0.000 1.431 2 L HN 0.158 8.249 8.230 -0.232 0.000 0.840 3 P HA 0.013 4.225 4.420 -0.347 0.000 0.242 3 P C -0.883 176.192 177.300 -0.374 0.000 1.197 3 P CA 0.665 63.401 63.100 -0.607 0.000 0.765 3 P CB 0.138 31.483 31.700 -0.590 0.000 0.936 4 W N -2.870 118.465 121.300 0.059 0.000 2.637 4 W HA 0.279 4.993 4.660 0.090 0.000 0.420 4 W C -1.048 175.547 176.519 0.127 0.000 0.766 4 W CA -3.388 54.009 57.345 0.087 0.000 2.499 4 W CB -1.487 28.012 29.460 0.065 0.000 1.395 4 W HN -0.327 6.856 8.180 -1.503 0.095 0.802 5 K N 2.836 123.393 120.400 0.261 0.000 2.480 5 K HA -0.089 4.375 4.320 0.240 0.000 0.241 5 K C -0.978 175.735 176.600 0.188 0.000 1.261 5 K CA 0.273 56.681 56.287 0.201 0.000 1.193 5 K CB -1.481 31.060 32.500 0.070 0.000 1.598 5 K HN 0.038 8.286 8.250 0.118 0.073 0.278 6 W N 3.140 124.487 121.300 0.078 0.000 2.632 6 W HA 0.225 4.881 4.660 -0.007 0.000 0.328 6 W C -2.121 174.438 176.519 0.067 0.000 1.044 6 W CA -2.400 54.957 57.345 0.020 0.000 1.225 6 W CB 1.604 31.038 29.460 -0.043 0.000 1.396 6 W HN -0.415 7.972 8.180 0.431 0.051 0.499 7 P HA 0.023 4.515 4.420 0.119 0.000 0.281 7 P C -2.153 175.480 177.300 0.555 0.000 1.252 7 P CA -0.079 63.099 63.100 0.130 0.000 0.778 7 P CB 0.617 32.253 31.700 -0.106 0.000 0.895 8 W N 3.179 124.617 121.300 0.231 0.000 3.977 8 W HA 0.009 4.786 4.660 0.194 0.000 0.282 8 W C -2.244 174.480 176.519 0.342 0.000 1.202 8 W CA -0.071 57.431 57.345 0.262 0.000 1.382 8 W CB 0.692 30.348 29.460 0.327 0.000 0.956 8 W HN 0.022 8.449 8.180 0.413 0.000 0.377 9 W N 7.690 128.833 121.300 -0.261 0.000 2.374 9 W HA 0.168 4.675 4.660 -0.255 0.000 0.302 9 W C -1.721 174.313 176.519 -0.809 0.000 0.942 9 W CA -2.483 54.610 57.345 -0.419 0.000 1.666 9 W CB 1.347 30.575 29.460 -0.386 0.000 1.593 9 W HN 0.202 8.406 8.180 0.039 0.000 0.412 10 P HA 0.062 3.923 4.420 -0.931 0.000 0.249 10 P C 0.020 176.951 177.300 -0.614 0.000 1.737 10 P CA -0.746 61.877 63.100 -0.795 0.000 1.128 10 P CB -1.351 29.967 31.700 -0.637 0.000 1.942 11 W N 3.577 124.704 121.300 -0.289 0.000 2.272 11 W HA -0.512 3.952 4.660 -0.328 0.000 0.344 11 W C -0.371 176.007 176.519 -0.234 0.000 1.390 11 W CA 1.915 59.108 57.345 -0.254 0.000 1.331 11 W CB -1.930 27.454 29.460 -0.127 0.000 1.103 11 W HN -0.061 6.888 8.180 -2.003 0.030 0.470 12 R N 0.662 121.291 120.500 0.216 0.000 2.501 12 R HA -0.141 4.221 4.340 0.037 0.000 0.319 12 R C -0.306 175.956 176.300 -0.065 0.000 0.913 12 R CA 0.490 56.619 56.100 0.047 0.000 1.104 12 R CB 0.194 30.530 30.300 0.060 0.000 0.901 12 R HN -0.273 8.315 8.270 0.530 0.000 0.407 13 R N 0.000 120.458 120.500 -0.070 0.000 0.000 13 R HA 0.000 4.255 4.340 -0.142 0.000 0.000 13 R CA 0.000 56.039 56.100 -0.102 0.000 0.000 13 R CB 0.000 30.239 30.300 -0.101 0.000 0.000 13 R HN 0.000 8.243 8.270 -0.045 0.000 0.000