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 1x11_1_D DATA FIRST_RESID 1 DATA SEQUENCE QNGYENPTYK FFE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 N N 2.331 121.018 118.700 -0.021 0.000 2.314 2 N HA 0.311 nan 4.740 nan 0.000 0.294 2 N C -1.599 173.857 175.510 -0.090 0.000 1.029 2 N CA 0.282 53.289 53.050 -0.072 0.000 0.845 2 N CB 1.210 39.732 38.487 0.058 0.000 1.321 2 N HN 0.078 8.465 8.380 0.012 0.000 0.481 3 G N 1.238 109.835 108.800 -0.338 0.000 2.667 3 G HA2 0.256 nan 3.960 nan 0.000 0.298 3 G HA3 0.256 nan 3.960 nan 0.000 0.298 3 G C -1.953 172.641 174.900 -0.511 0.000 1.377 3 G CA 0.233 45.201 45.100 -0.220 0.000 0.964 3 G HN 0.035 8.035 8.290 -0.484 0.000 0.493 4 Y N -0.800 119.494 120.300 -0.011 0.000 2.433 4 Y HA 0.216 nan 4.550 nan 0.000 0.337 4 Y C -0.811 175.082 175.900 -0.012 0.000 1.026 4 Y CA -0.582 57.514 58.100 -0.006 0.000 1.037 4 Y CB 1.769 40.228 38.460 -0.003 0.000 1.245 4 Y HN 0.004 8.427 8.280 0.238 0.000 0.443 5 E N 3.318 123.595 120.200 0.129 0.000 2.222 5 E HA 0.098 nan 4.350 nan 0.000 0.272 5 E C -0.920 175.740 176.600 0.100 0.000 0.982 5 E CA -0.525 55.921 56.400 0.077 0.000 0.842 5 E CB 1.307 31.038 29.700 0.051 0.000 1.144 5 E HN 0.096 8.528 8.360 0.119 0.000 0.397 6 N N 3.969 122.721 118.700 0.086 0.000 2.589 6 N HA 0.259 nan 4.740 nan 0.000 0.232 6 N C -0.604 175.029 175.510 0.205 0.000 1.015 6 N CA -3.247 49.881 53.050 0.130 0.000 0.931 6 N CB 0.080 38.638 38.487 0.120 0.000 1.150 6 N HN 0.326 8.731 8.380 0.042 0.000 0.512 7 P HA -0.165 nan 4.420 nan 0.000 0.222 7 P C 0.694 178.243 177.300 0.414 0.000 1.142 7 P CA 1.648 64.903 63.100 0.259 0.000 0.788 7 P CB 0.231 32.049 31.700 0.198 0.000 0.767 8 T N 0.573 115.346 114.554 0.365 0.000 3.014 8 T HA -0.113 nan 4.350 nan 0.000 0.263 8 T C 1.709 176.809 174.700 0.668 0.000 1.078 8 T CA 3.834 66.216 62.100 0.470 0.000 1.135 8 T CB -0.305 68.720 68.868 0.262 0.000 0.895 8 T HN -0.414 8.208 8.240 0.268 -0.222 0.480 9 Y N 2.281 122.788 120.300 0.346 0.000 2.151 9 Y HA -0.517 nan 4.550 nan 0.000 0.284 9 Y C 1.243 177.318 175.900 0.290 0.000 1.166 9 Y CA 3.925 62.198 58.100 0.289 0.000 1.163 9 Y CB 0.004 38.556 38.460 0.152 0.000 0.974 9 Y HN -0.175 8.297 8.280 0.490 0.103 0.511 10 K N -1.889 118.663 120.400 0.252 0.000 2.034 10 K HA -0.458 nan 4.320 nan 0.000 0.214 10 K C 2.710 179.166 176.600 -0.241 0.000 1.051 10 K CA 2.979 59.214 56.287 -0.086 0.000 0.931 10 K CB -0.666 31.628 32.500 -0.343 0.000 0.715 10 K HN 0.006 8.485 8.250 0.382 0.000 0.446 11 F N -3.177 116.735 119.950 -0.064 0.000 2.307 11 F HA -0.248 nan 4.527 nan 0.000 0.301 11 F C 1.249 176.658 175.800 -0.652 0.000 1.076 11 F CA 2.543 60.326 58.000 -0.361 0.000 1.383 11 F CB -0.108 38.604 39.000 -0.480 0.000 1.055 11 F HN -0.525 7.942 8.300 0.288 0.006 0.526 12 F N -4.874 115.068 119.950 -0.013 0.000 2.746 12 F HA 0.160 nan 4.527 nan 0.000 0.320 12 F C 0.492 176.167 175.800 -0.209 0.000 1.097 12 F CA -0.482 57.469 58.000 -0.080 0.000 1.195 12 F CB 0.957 39.923 39.000 -0.058 0.000 1.056 12 F HN -0.536 7.764 8.300 0.259 0.156 0.562 13 E N 0.000 120.085 120.200 -0.192 0.000 0.000 13 E HA 0.000 nan 4.350 nan 0.000 0.000 13 E CA 0.000 56.213 56.400 -0.311 0.000 0.000 13 E CB 0.000 29.441 29.700 -0.432 0.000 0.000 13 E HN 0.000 8.128 8.360 -0.191 0.117 0.000