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 3gky_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCHSI cSLYQVENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.807 174.900 -0.155 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 I N 0.624 120.855 120.570 -0.566 0.000 2.454 2 I HA -0.096 4.074 4.170 0.000 0.000 0.254 2 I C 2.149 178.025 176.117 -0.400 0.000 1.156 2 I CA 1.113 61.901 61.300 -0.853 0.000 1.433 2 I CB 0.011 37.232 38.000 -1.298 0.000 1.082 2 I HN 0.293 nan 8.210 nan 0.000 0.432 3 V N 0.980 120.693 119.914 -0.335 0.000 2.244 3 V HA -0.241 3.879 4.120 0.000 0.000 0.244 3 V C 2.577 178.401 176.094 -0.450 0.000 1.042 3 V CA 2.131 64.219 62.300 -0.354 0.000 1.006 3 V CB -0.825 30.783 31.823 -0.359 0.000 0.641 3 V HN 0.480 nan 8.190 nan 0.000 0.446 4 E N 0.134 120.092 120.200 -0.403 0.000 2.160 4 E HA -0.289 4.061 4.350 0.000 0.000 0.195 4 E C 2.177 178.740 176.600 -0.061 0.000 0.991 4 E CA 1.864 58.119 56.400 -0.243 0.000 0.810 4 E CB -0.028 29.658 29.700 -0.024 0.000 0.742 4 E HN 0.729 nan 8.360 nan 0.000 0.466 5 Q N -1.216 118.546 119.800 -0.063 0.000 2.163 5 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 5 Q C 1.825 177.828 176.000 0.005 0.000 0.954 5 Q CA 1.447 57.258 55.803 0.013 0.000 0.851 5 Q CB 0.180 28.968 28.738 0.084 0.000 0.928 5 Q HN 0.321 nan 8.270 nan 0.000 0.459 6 c N -1.592 116.975 118.600 -0.054 0.000 3.097 6 c HA 0.242 4.812 4.570 0.000 0.000 0.335 6 c C 2.374 176.444 174.090 -0.033 0.000 1.283 6 c CA -0.474 55.835 56.329 -0.033 0.000 1.778 6 c CB -0.428 42.050 42.510 -0.053 0.000 2.365 6 c HN 0.741 nan 8.230 nan 0.000 0.627 7 C N -0.043 119.214 119.300 -0.072 0.000 2.469 7 C HA 0.175 4.635 4.460 0.000 0.000 0.309 7 C C 2.424 177.480 174.990 0.110 0.000 1.385 7 C CA 0.825 59.830 59.018 -0.021 0.000 1.890 7 C CB -1.282 26.406 27.740 -0.085 0.000 2.245 7 C HN 0.680 nan 8.230 nan 0.000 0.530 8 H N 0.003 119.066 119.070 -0.012 0.000 2.502 8 H HA 0.180 4.736 4.556 -0.000 0.000 0.283 8 H C 0.577 175.905 175.328 0.000 0.000 1.015 8 H CA 0.633 56.678 56.048 -0.006 0.000 1.298 8 H CB 0.273 30.032 29.762 -0.005 0.000 1.411 8 H HN 0.351 nan 8.280 nan 0.000 0.556 9 S N -0.021 115.751 115.700 0.119 0.000 2.627 9 S HA 0.385 4.855 4.470 0.000 0.000 0.283 9 S C -0.516 174.113 174.600 0.048 0.000 1.127 9 S CA -0.833 57.410 58.200 0.071 0.000 0.863 9 S CB 2.314 65.553 63.200 0.065 0.000 1.121 9 S HN 0.056 nan 8.310 nan 0.000 0.479 10 I N 1.947 122.540 120.570 0.039 0.000 2.395 10 I HA 0.394 4.564 4.170 0.000 0.000 0.289 10 I C 0.296 176.435 176.117 0.037 0.000 1.023 10 I CA -0.407 60.912 61.300 0.033 0.000 1.350 10 I CB 0.516 38.532 38.000 0.027 0.000 1.409 10 I HN 0.739 nan 8.210 nan 0.000 0.507 11 c N 3.302 121.927 118.600 0.041 0.000 2.848 11 c HA 0.854 5.424 4.570 0.000 0.000 0.317 11 c C 0.376 174.502 174.090 0.060 0.000 1.260 11 c CA -0.628 55.735 56.329 0.057 0.000 1.656 11 c CB 1.221 43.776 42.510 0.075 0.000 2.174 11 c HN 0.819 nan 8.230 nan 0.000 0.479 12 S N 1.100 116.846 115.700 0.076 0.000 2.713 12 S HA 0.475 4.945 4.470 0.000 0.000 0.283 12 S C 0.680 175.355 174.600 0.125 0.000 1.161 12 S CA -0.449 57.801 58.200 0.085 0.000 0.999 12 S CB 1.021 64.263 63.200 0.069 0.000 1.039 12 S HN 1.333 nan 8.310 nan 0.000 0.548 13 L N 0.288 121.595 121.223 0.139 0.000 2.043 13 L HA -0.080 4.260 4.340 0.000 0.000 0.212 13 L C 1.973 178.954 176.870 0.185 0.000 1.075 13 L CA 1.967 56.896 54.840 0.149 0.000 0.752 13 L CB -1.192 40.962 42.059 0.158 0.000 0.891 13 L HN 0.793 nan 8.230 nan 0.000 0.432 14 Y N 0.168 120.480 120.300 0.020 0.000 2.181 14 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 14 Y C 2.719 178.627 175.900 0.013 0.000 1.146 14 Y CA 1.888 59.994 58.100 0.010 0.000 1.164 14 Y CB -0.529 37.932 38.460 0.003 0.000 0.982 14 Y HN 0.397 nan 8.280 nan 0.000 0.515 15 Q N -1.042 118.877 119.800 0.197 0.000 2.079 15 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 15 Q C 2.347 178.466 176.000 0.198 0.000 0.974 15 Q CA 1.753 57.646 55.803 0.151 0.000 0.840 15 Q CB -0.429 28.401 28.738 0.153 0.000 0.898 15 Q HN 0.297 nan 8.270 nan 0.000 0.430 16 V N 1.257 121.285 119.914 0.190 0.000 2.407 16 V HA -0.253 3.867 4.120 0.000 0.000 0.248 16 V C 2.033 178.249 176.094 0.204 0.000 1.055 16 V CA 1.950 64.384 62.300 0.224 0.000 1.049 16 V CB -0.446 31.447 31.823 0.117 0.000 0.662 16 V HN 0.386 nan 8.190 nan 0.000 0.455 17 E N 0.144 120.386 120.200 0.071 0.000 2.338 17 E HA -0.183 4.167 4.350 0.000 0.000 0.197 17 E C 1.766 178.320 176.600 -0.077 0.000 1.007 17 E CA 0.590 56.979 56.400 -0.018 0.000 0.849 17 E CB -0.039 29.592 29.700 -0.116 0.000 0.774 17 E HN 0.575 nan 8.360 nan 0.000 0.506 18 N N -0.278 118.332 118.700 -0.150 0.000 2.512 18 N HA -0.120 4.621 4.740 0.000 0.000 0.183 18 N C 0.077 175.289 175.510 -0.496 0.000 1.073 18 N CA 0.784 53.621 53.050 -0.356 0.000 0.911 18 N CB 0.127 38.302 38.487 -0.521 0.000 0.964 18 N HN 0.338 nan 8.380 nan 0.000 0.447 19 Y N -0.564 119.724 120.300 -0.020 0.000 2.555 19 Y HA 0.261 4.811 4.550 0.000 0.000 0.259 19 Y C 0.879 176.766 175.900 -0.021 0.000 1.179 19 Y CA -0.815 57.274 58.100 -0.019 0.000 1.230 19 Y CB -0.078 38.372 38.460 -0.017 0.000 1.146 19 Y HN -0.104 nan 8.280 nan 0.000 0.526 20 C N 0.735 120.064 119.300 0.049 0.000 2.500 20 C HA 0.150 4.610 4.460 0.000 0.000 0.367 20 C C 1.125 176.119 174.990 0.007 0.000 1.283 20 C CA -0.792 58.242 59.018 0.026 0.000 2.456 20 C CB -0.046 27.690 27.740 -0.007 0.000 2.457 20 C HN 0.513 nan 8.230 nan 0.000 0.632 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.487 38.487 0.000 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667