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 2gpp_1_D DATA FIRST_RESID 378 DATA SEQUENCE SLLLHLLKSQ TIP 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 378 S HA 0.000 nan 4.470 nan 0.000 0.327 378 S C 0.000 174.637 174.600 0.062 0.000 1.055 378 S CA 0.000 58.221 58.200 0.035 0.000 1.107 378 S CB 0.000 63.210 63.200 0.016 0.000 0.593 379 L N 2.802 124.057 121.223 0.052 0.000 2.044 379 L HA 0.280 4.620 4.340 0.000 0.000 0.205 379 L C 2.028 178.949 176.870 0.085 0.000 1.075 379 L CA 1.732 56.620 54.840 0.080 0.000 0.747 379 L CB -0.762 41.327 42.059 0.050 0.000 0.903 379 L HN 0.483 nan 8.230 nan 0.000 0.435 380 L N -0.819 120.434 121.223 0.049 0.000 2.013 380 L HA -0.232 4.108 4.340 0.000 0.000 0.212 380 L C 2.359 179.249 176.870 0.033 0.000 1.073 380 L CA 2.023 56.883 54.840 0.033 0.000 0.753 380 L CB -0.922 41.150 42.059 0.021 0.000 0.890 380 L HN 0.370 nan 8.230 nan 0.000 0.432 381 L N -0.794 120.456 121.223 0.045 0.000 2.017 381 L HA -0.252 4.088 4.340 0.000 0.000 0.208 381 L C 2.633 179.538 176.870 0.058 0.000 1.073 381 L CA 2.282 57.147 54.840 0.042 0.000 0.745 381 L CB -1.300 40.786 42.059 0.044 0.000 0.894 381 L HN 0.586 nan 8.230 nan 0.000 0.432 382 H N -0.465 118.605 119.070 -0.000 0.000 2.289 382 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 382 H C 2.198 177.526 175.328 -0.000 0.000 1.091 382 H CA 2.503 58.551 56.048 -0.000 0.000 1.274 382 H CB 0.029 29.791 29.762 -0.000 0.000 1.364 382 H HN 0.412 nan 8.280 nan 0.000 0.490 383 L N 0.403 121.550 121.223 -0.128 0.000 2.083 383 L HA -0.196 4.144 4.340 0.000 0.000 0.209 383 L C 3.011 179.805 176.870 -0.127 0.000 1.083 383 L CA 0.617 55.358 54.840 -0.166 0.000 0.752 383 L CB -0.359 41.673 42.059 -0.045 0.000 0.899 383 L HN 0.271 nan 8.230 nan 0.000 0.433 384 L N -0.305 120.876 121.223 -0.071 0.000 2.012 384 L HA -0.265 4.075 4.340 0.000 0.000 0.210 384 L C 2.636 179.465 176.870 -0.069 0.000 1.073 384 L CA 1.561 56.370 54.840 -0.052 0.000 0.748 384 L CB -0.372 41.672 42.059 -0.025 0.000 0.891 384 L HN 0.216 nan 8.230 nan 0.000 0.431 385 K N -0.440 119.909 120.400 -0.084 0.000 2.217 385 K HA -0.050 4.270 4.320 0.000 0.000 0.202 385 K C 1.198 177.721 176.600 -0.129 0.000 1.051 385 K CA 0.657 56.895 56.287 -0.081 0.000 0.952 385 K CB 0.027 32.502 32.500 -0.043 0.000 0.736 385 K HN 0.370 nan 8.250 nan 0.000 0.453 386 S N 1.193 116.748 115.700 -0.242 0.000 2.624 386 S HA 0.022 4.492 4.470 0.000 0.000 0.263 386 S C -0.024 174.499 174.600 -0.128 0.000 1.287 386 S CA -0.915 57.141 58.200 -0.240 0.000 0.990 386 S CB 0.865 63.816 63.200 -0.415 0.000 0.950 386 S HN 0.218 nan 8.310 nan 0.000 0.561 387 Q N 0.243 119.990 119.800 -0.088 0.000 2.222 387 Q HA 0.405 4.745 4.340 0.000 0.000 0.252 387 Q C -1.061 174.912 176.000 -0.046 0.000 0.926 387 Q CA -0.780 54.990 55.803 -0.054 0.000 0.899 387 Q CB 0.544 29.261 28.738 -0.035 0.000 1.250 387 Q HN 0.608 nan 8.270 nan 0.000 0.441 388 T N 3.251 117.784 114.554 -0.034 0.000 2.752 388 T HA 0.341 4.691 4.350 0.000 0.000 0.295 388 T C 0.059 174.748 174.700 -0.018 0.000 0.923 388 T CA -0.162 61.923 62.100 -0.026 0.000 1.112 388 T CB -0.247 68.608 68.868 -0.021 0.000 0.884 388 T HN 0.446 nan 8.240 nan 0.000 0.525 389 I N 5.941 126.502 120.570 -0.015 0.000 2.557 389 I HA 0.256 4.426 4.170 0.000 0.000 0.277 389 I C -1.486 174.627 176.117 -0.006 0.000 1.106 389 I CA -1.634 59.661 61.300 -0.009 0.000 1.180 389 I CB 0.380 38.376 38.000 -0.007 0.000 1.392 389 I HN 0.518 nan 8.210 nan 0.000 0.506 390 P HA 0.000 nan 4.420 nan 0.000 0.000 390 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 390 P CB 0.000 31.697 31.700 -0.004 0.000 0.000