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 3hxg_1_C DATA FIRST_RESID 4 DATA SEQUENCE GRIIYDRKFL MECRN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 4 G C 0.000 174.872 174.900 -0.046 0.000 0.946 4 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 5 R N 1.334 121.804 120.500 -0.049 0.000 2.480 5 R HA 0.282 4.614 4.340 -0.013 0.000 0.303 5 R C -0.291 175.949 176.300 -0.101 0.000 0.985 5 R CA 0.042 56.106 56.100 -0.060 0.000 1.051 5 R CB -0.189 30.081 30.300 -0.050 0.000 0.935 5 R HN 0.279 nan 8.270 nan 0.000 0.410 6 I N 7.016 127.514 120.570 -0.119 0.000 2.379 6 I HA 0.165 4.328 4.170 -0.013 0.000 0.290 6 I C 0.035 175.959 176.117 -0.322 0.000 1.063 6 I CA 0.051 61.211 61.300 -0.232 0.000 1.351 6 I CB 0.709 38.599 38.000 -0.184 0.000 1.410 6 I HN 0.487 nan 8.210 nan 0.000 0.505 7 I N 6.941 127.243 120.570 -0.445 0.000 2.498 7 I HA 0.383 4.545 4.170 -0.013 0.000 0.290 7 I C -1.177 174.663 176.117 -0.462 0.000 1.032 7 I CA -0.678 60.425 61.300 -0.329 0.000 1.073 7 I CB 1.685 39.590 38.000 -0.159 0.000 1.251 7 I HN 0.328 nan 8.210 nan 0.000 0.426 8 Y N 3.064 123.398 120.300 0.057 0.000 2.406 8 Y HA 0.342 4.887 4.550 -0.008 0.000 0.340 8 Y C -0.260 175.704 175.900 0.107 0.000 0.975 8 Y CA -1.475 56.694 58.100 0.115 0.000 1.056 8 Y CB 1.302 39.895 38.460 0.221 0.000 1.210 8 Y HN 0.574 nan 8.280 nan 0.000 0.448 9 D N 0.891 121.448 120.400 0.263 0.000 2.383 9 D HA 0.198 4.831 4.640 -0.013 0.000 0.248 9 D C 1.123 177.532 176.300 0.182 0.000 1.170 9 D CA -0.816 53.287 54.000 0.172 0.000 0.977 9 D CB 0.860 41.729 40.800 0.115 0.000 1.120 9 D HN 0.656 nan 8.370 nan 0.000 0.481 10 R N 0.647 121.215 120.500 0.114 0.000 2.096 10 R HA -0.193 4.139 4.340 -0.013 0.000 0.235 10 R C 1.792 178.138 176.300 0.075 0.000 1.127 10 R CA 1.277 57.426 56.100 0.080 0.000 0.968 10 R CB -0.460 29.870 30.300 0.050 0.000 0.861 10 R HN 0.506 nan 8.270 nan 0.000 0.440 11 K N 0.692 121.148 120.400 0.095 0.000 2.020 11 K HA -0.223 4.090 4.320 -0.013 0.000 0.212 11 K C 1.912 178.584 176.600 0.121 0.000 1.050 11 K CA 1.936 58.278 56.287 0.092 0.000 0.929 11 K CB -0.347 32.212 32.500 0.098 0.000 0.714 11 K HN 0.260 nan 8.250 nan 0.000 0.443 12 F N 1.336 121.304 119.950 0.031 0.000 2.102 12 F HA -0.175 4.350 4.527 -0.005 0.000 0.298 12 F C 1.808 177.596 175.800 -0.020 0.000 1.105 12 F CA 1.348 59.361 58.000 0.022 0.000 1.239 12 F CB -0.078 38.964 39.000 0.070 0.000 0.991 12 F HN 0.003 nan 8.300 nan 0.000 0.474 13 L N -0.202 120.984 121.223 -0.062 0.000 2.043 13 L HA -0.318 4.014 4.340 -0.013 0.000 0.212 13 L C 2.501 179.249 176.870 -0.203 0.000 1.075 13 L CA 1.739 56.467 54.840 -0.187 0.000 0.752 13 L CB -0.644 41.395 42.059 -0.033 0.000 0.891 13 L HN 0.284 nan 8.230 nan 0.000 0.432 14 M N -1.124 118.407 119.600 -0.115 0.000 2.254 14 M HA -0.168 4.304 4.480 -0.013 0.000 0.265 14 M C 2.042 178.266 176.300 -0.126 0.000 1.066 14 M CA 1.422 56.664 55.300 -0.095 0.000 1.123 14 M CB -0.276 32.298 32.600 -0.043 0.000 1.388 14 M HN 0.207 nan 8.290 nan 0.000 0.425 15 E N -0.200 119.903 120.200 -0.163 0.000 2.106 15 E HA -0.168 4.174 4.350 -0.013 0.000 0.192 15 E C 2.038 178.493 176.600 -0.241 0.000 0.984 15 E CA 1.205 57.505 56.400 -0.166 0.000 0.806 15 E CB -0.072 29.550 29.700 -0.131 0.000 0.750 15 E HN 0.526 nan 8.360 nan 0.000 0.458 16 C N 0.349 119.409 119.300 -0.401 0.000 2.422 16 C HA -0.119 4.333 4.460 -0.013 0.000 0.279 16 C C 2.975 177.834 174.990 -0.218 0.000 1.305 16 C CA 1.289 60.084 59.018 -0.373 0.000 1.757 16 C CB -1.262 26.161 27.740 -0.529 0.000 1.962 16 C HN 0.517 nan 8.230 nan 0.000 0.499 17 R N 0.733 121.126 120.500 -0.180 0.000 2.060 17 R HA 0.074 4.406 4.340 -0.013 0.000 0.225 17 R C 1.246 177.492 176.300 -0.090 0.000 1.155 17 R CA 1.815 57.845 56.100 -0.117 0.000 0.930 17 R CB -1.714 28.530 30.300 -0.093 0.000 0.829 17 R HN 0.746 nan 8.270 nan 0.000 0.433 18 N N 0.000 118.652 118.700 -0.081 0.000 0.000 18 N HA 0.000 4.732 4.740 -0.013 0.000 0.000 18 N CA 0.000 53.015 53.050 -0.058 0.000 0.000 18 N CB 0.000 38.460 38.487 -0.045 0.000 0.000 18 N HN 0.000 nan 8.380 nan 0.000 0.000