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 2xn9_1_F DATA FIRST_RESID 1 DATA SEQUENCE PKYVKQNTLK LAT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.269 177.300 -0.052 0.000 1.155 1 P CA 0.000 63.070 63.100 -0.051 0.000 0.800 1 P CB 0.000 31.650 31.700 -0.084 0.000 0.726 2 K N -0.009 120.351 120.400 -0.067 0.000 2.316 2 K HA 0.531 4.851 4.320 0.000 0.000 0.251 2 K C -1.051 175.501 176.600 -0.080 0.000 0.934 2 K CA -0.658 55.616 56.287 -0.022 0.000 0.802 2 K CB 1.707 34.212 32.500 0.009 0.000 1.171 2 K HN 0.327 nan 8.250 nan 0.000 0.426 3 Y N 0.999 121.299 120.300 -0.000 0.000 2.377 3 Y HA 0.070 4.620 4.550 -0.000 0.000 0.330 3 Y C 0.415 176.315 175.900 -0.000 0.000 1.108 3 Y CA -0.286 57.814 58.100 -0.000 0.000 1.308 3 Y CB 0.779 39.239 38.460 -0.000 0.000 1.216 3 Y HN 0.186 nan 8.280 nan 0.000 0.518 4 V N 4.908 124.896 119.914 0.123 0.000 2.509 4 V HA 0.259 4.379 4.120 0.000 0.000 0.284 4 V C -0.404 175.749 176.094 0.100 0.000 1.047 4 V CA -0.954 61.395 62.300 0.081 0.000 0.952 4 V CB 1.282 33.129 31.823 0.039 0.000 0.988 4 V HN 0.678 nan 8.190 nan 0.000 0.469 5 K N 3.744 124.184 120.400 0.067 0.000 2.164 5 K HA 0.570 4.890 4.320 0.000 0.000 0.258 5 K C -0.487 176.134 176.600 0.034 0.000 0.951 5 K CA -0.767 55.550 56.287 0.049 0.000 0.844 5 K CB 1.147 33.667 32.500 0.034 0.000 1.099 5 K HN 0.356 nan 8.250 nan 0.000 0.435 6 Q N 1.920 121.737 119.800 0.028 0.000 2.314 6 Q HA 0.133 4.473 4.340 0.000 0.000 0.258 6 Q C -0.702 175.307 176.000 0.014 0.000 0.954 6 Q CA 0.009 55.823 55.803 0.019 0.000 0.890 6 Q CB 0.799 29.547 28.738 0.017 0.000 1.210 6 Q HN 0.732 nan 8.270 nan 0.000 0.410 7 N N 0.836 119.543 118.700 0.012 0.000 2.497 7 N HA 0.065 4.805 4.740 0.000 0.000 0.268 7 N C -0.275 175.240 175.510 0.007 0.000 1.171 7 N CA -0.026 53.030 53.050 0.009 0.000 0.948 7 N CB 0.642 39.134 38.487 0.008 0.000 1.069 7 N HN 0.431 nan 8.380 nan 0.000 0.460 8 T N 0.301 114.859 114.554 0.005 0.000 2.919 8 T HA 0.269 4.619 4.350 0.000 0.000 0.302 8 T C 0.169 174.871 174.700 0.004 0.000 1.031 8 T CA -0.503 61.599 62.100 0.004 0.000 1.127 8 T CB 0.422 69.292 68.868 0.002 0.000 0.952 8 T HN 0.200 nan 8.240 nan 0.000 0.540 9 L N 1.876 123.101 121.223 0.003 0.000 2.334 9 L HA 0.456 4.796 4.340 0.000 0.000 0.275 9 L C 0.721 177.592 176.870 0.002 0.000 1.036 9 L CA -1.254 53.588 54.840 0.003 0.000 0.807 9 L CB 1.320 43.381 42.059 0.003 0.000 1.231 9 L HN 0.606 nan 8.230 nan 0.000 0.438 10 K N 2.664 123.065 120.400 0.002 0.000 2.412 10 K HA 0.274 4.594 4.320 0.000 0.000 0.281 10 K C -0.581 176.020 176.600 0.001 0.000 1.027 10 K CA -0.187 56.101 56.287 0.002 0.000 0.989 10 K CB 0.525 33.026 32.500 0.001 0.000 0.935 10 K HN 0.377 nan 8.250 nan 0.000 0.475 11 L N 2.353 123.576 121.223 0.001 0.000 2.452 11 L HA 0.109 4.450 4.340 0.000 0.000 0.267 11 L C 0.720 177.590 176.870 0.001 0.000 1.188 11 L CA -0.466 54.374 54.840 0.001 0.000 0.821 11 L CB 0.485 42.544 42.059 0.001 0.000 1.102 11 L HN 0.699 nan 8.230 nan 0.000 0.470 12 A N 1.696 124.517 122.820 0.001 0.000 2.567 12 A HA 0.327 4.648 4.320 0.000 0.000 0.240 12 A C 0.468 178.052 177.584 0.001 0.000 1.053 12 A CA 0.117 52.154 52.037 0.001 0.000 0.755 12 A CB -0.319 18.682 19.000 0.001 0.000 0.978 12 A HN 0.788 nan 8.150 nan 0.000 0.507 13 T N 0.000 114.554 114.554 0.001 0.000 0.000 13 T HA 0.000 4.350 4.350 0.000 0.000 0.000 13 T CA 0.000 62.100 62.100 0.001 0.000 0.000 13 T CB 0.000 68.868 68.868 0.001 0.000 0.000 13 T HN 0.000 nan 8.240 nan 0.000 0.000