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 3ioz_1_B DATA FIRST_RESID 63 DATA SEQUENCE AYQQGQNQLY NELNLG 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.647 177.584 0.104 0.000 1.274 63 A CA 0.000 52.074 52.037 0.061 0.000 0.836 63 A CB 0.000 19.036 19.000 0.060 0.000 0.831 64 Y N 0.857 121.150 120.300 -0.011 0.000 2.343 64 Y HA 0.235 4.785 4.550 0.000 0.000 0.294 64 Y C 2.140 178.032 175.900 -0.013 0.000 1.122 64 Y CA 2.203 60.295 58.100 -0.014 0.000 1.173 64 Y CB 0.080 38.537 38.460 -0.005 0.000 1.077 64 Y HN 0.383 nan 8.280 nan 0.000 0.542 65 Q N -0.276 119.461 119.800 -0.104 0.000 2.398 65 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 65 Q C 2.077 178.016 176.000 -0.100 0.000 0.932 65 Q CA 0.717 56.420 55.803 -0.166 0.000 0.916 65 Q CB 0.179 28.892 28.738 -0.041 0.000 1.024 65 Q HN 0.650 nan 8.270 nan 0.000 0.504 66 Q N -1.004 118.759 119.800 -0.062 0.000 2.107 66 Q HA -0.025 4.315 4.340 -0.000 0.000 0.195 66 Q C 1.828 177.779 176.000 -0.083 0.000 0.964 66 Q CA 1.061 56.836 55.803 -0.047 0.000 0.833 66 Q CB -0.154 28.575 28.738 -0.015 0.000 0.910 66 Q HN 0.442 nan 8.270 nan 0.000 0.465 67 G N 0.640 109.393 108.800 -0.079 0.000 2.479 67 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 67 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 67 G C 1.215 176.002 174.900 -0.189 0.000 1.115 67 G CA 0.649 45.693 45.100 -0.094 0.000 0.757 67 G HN 0.395 nan 8.290 nan 0.000 0.560 68 Q N -0.508 119.125 119.800 -0.278 0.000 2.062 68 Q HA -0.031 4.309 4.340 -0.000 0.000 0.196 68 Q C 2.505 178.097 176.000 -0.680 0.000 0.967 68 Q CA 1.048 56.550 55.803 -0.501 0.000 0.832 68 Q CB -0.146 28.294 28.738 -0.497 0.000 0.899 68 Q HN 0.434 nan 8.270 nan 0.000 0.442 69 N N 0.724 119.252 118.700 -0.287 0.000 2.106 69 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 69 N C 1.598 177.080 175.510 -0.047 0.000 1.029 69 N CA 1.363 54.398 53.050 -0.025 0.000 0.848 69 N CB 0.089 38.617 38.487 0.069 0.000 1.007 69 N HN 0.168 nan 8.380 nan 0.000 0.423 70 Q N -0.359 119.392 119.800 -0.081 0.000 2.234 70 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 70 Q C 1.936 177.896 176.000 -0.066 0.000 0.980 70 Q CA 0.917 56.690 55.803 -0.050 0.000 0.869 70 Q CB -0.072 28.637 28.738 -0.048 0.000 0.912 70 Q HN 0.459 nan 8.270 nan 0.000 0.436 71 L N -1.062 120.067 121.223 -0.156 0.000 2.095 71 L HA -0.155 4.185 4.340 -0.000 0.000 0.204 71 L C 1.986 178.816 176.870 -0.066 0.000 1.080 71 L CA 0.775 55.526 54.840 -0.148 0.000 0.759 71 L CB -0.434 41.482 42.059 -0.238 0.000 0.914 71 L HN 0.203 nan 8.230 nan 0.000 0.439 72 Y N 0.781 121.064 120.300 -0.028 0.000 2.193 72 Y HA -0.277 4.273 4.550 -0.000 0.000 0.285 72 Y C 2.544 178.432 175.900 -0.019 0.000 1.166 72 Y CA 0.961 59.046 58.100 -0.025 0.000 1.181 72 Y CB -1.121 37.320 38.460 -0.032 0.000 0.976 72 Y HN 0.301 nan 8.280 nan 0.000 0.520 73 N N 0.519 119.299 118.700 0.133 0.000 2.094 73 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 73 N C 1.480 177.018 175.510 0.048 0.000 1.023 73 N CA 1.622 54.715 53.050 0.071 0.000 0.857 73 N CB -0.594 37.917 38.487 0.040 0.000 1.013 73 N HN 0.536 nan 8.380 nan 0.000 0.426 74 E N 0.129 120.351 120.200 0.037 0.000 2.396 74 E HA -0.097 4.253 4.350 -0.000 0.000 0.200 74 E C 0.806 177.424 176.600 0.030 0.000 1.023 74 E CA 0.577 56.992 56.400 0.024 0.000 0.857 74 E CB -0.056 29.652 29.700 0.013 0.000 0.775 74 E HN 0.458 nan 8.360 nan 0.000 0.525 75 L N -0.290 120.961 121.223 0.047 0.000 3.016 75 L HA 0.238 4.578 4.340 -0.000 0.000 0.267 75 L C -0.205 176.684 176.870 0.031 0.000 1.182 75 L CA -0.425 54.439 54.840 0.041 0.000 0.997 75 L CB 0.128 42.221 42.059 0.057 0.000 1.354 75 L HN -0.078 nan 8.230 nan 0.000 0.569 76 N N 1.267 119.985 118.700 0.031 0.000 2.815 76 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 76 N C -0.912 174.604 175.510 0.009 0.000 1.110 76 N CA 0.793 53.854 53.050 0.018 0.000 0.699 76 N CB -1.371 37.121 38.487 0.008 0.000 1.040 76 N HN 0.307 nan 8.380 nan 0.000 0.555 77 L N -0.954 120.282 121.223 0.022 0.000 2.445 77 L HA 0.851 5.191 4.340 -0.000 0.000 0.262 77 L C 0.713 177.592 176.870 0.014 0.000 0.974 77 L CA -0.295 54.535 54.840 -0.016 0.000 0.822 77 L CB 2.267 44.281 42.059 -0.075 0.000 1.339 77 L HN 0.272 nan 8.230 nan 0.000 0.409 78 G N 0.000 108.786 108.800 -0.023 0.000 5.446 78 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G CA 0.000 45.110 45.100 0.017 0.000 0.502 78 G HN 0.000 nan 8.290 nan 0.000 0.925