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 1wav_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC 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 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.934 174.900 0.056 0.000 0.946 1 G CA 0.000 45.148 45.100 0.080 0.000 0.502 2 I N 1.415 121.911 120.570 -0.123 0.000 2.286 2 I HA -0.011 4.165 4.170 0.009 0.000 0.245 2 I C 2.627 178.637 176.117 -0.178 0.000 1.104 2 I CA 1.257 62.323 61.300 -0.391 0.000 1.397 2 I CB 0.083 37.624 38.000 -0.764 0.000 1.072 2 I HN 0.140 nan 8.210 nan 0.000 0.417 3 V N 1.693 121.540 119.914 -0.113 0.000 2.283 3 V HA -0.236 3.890 4.120 0.009 0.000 0.243 3 V C 2.252 178.330 176.094 -0.027 0.000 1.039 3 V CA 2.121 64.381 62.300 -0.066 0.000 1.016 3 V CB -1.039 30.753 31.823 -0.053 0.000 0.650 3 V HN 0.495 nan 8.190 nan 0.000 0.449 4 E N 0.855 121.049 120.200 -0.009 0.000 2.001 4 E HA -0.325 4.031 4.350 0.009 0.000 0.195 4 E C 2.269 178.885 176.600 0.026 0.000 1.002 4 E CA 1.495 57.900 56.400 0.009 0.000 0.819 4 E CB -0.568 29.142 29.700 0.016 0.000 0.769 4 E HN 0.590 nan 8.360 nan 0.000 0.454 5 Q N 0.391 120.222 119.800 0.052 0.000 2.152 5 Q HA -0.216 4.129 4.340 0.009 0.000 0.206 5 Q C 1.903 177.942 176.000 0.065 0.000 0.985 5 Q CA 2.087 57.933 55.803 0.071 0.000 0.863 5 Q CB -0.065 28.748 28.738 0.125 0.000 0.904 5 Q HN 0.417 nan 8.270 nan 0.000 0.422 6 c N -1.185 117.451 118.600 0.060 0.000 2.587 6 c HA 0.063 4.639 4.570 0.009 0.000 0.287 6 c C 2.590 176.687 174.090 0.013 0.000 1.374 6 c CA -0.020 56.336 56.329 0.044 0.000 1.770 6 c CB -0.698 41.837 42.510 0.042 0.000 2.137 6 c HN 0.637 nan 8.230 nan 0.000 0.550 7 C N 1.671 120.968 119.300 -0.005 0.000 2.460 7 C HA -0.028 4.438 4.460 0.009 0.000 0.291 7 C C 2.198 177.188 174.990 -0.001 0.000 1.493 7 C CA 1.137 60.151 59.018 -0.007 0.000 1.748 7 C CB -2.365 25.366 27.740 -0.014 0.000 1.656 7 C HN 0.715 nan 8.230 nan 0.000 0.576 8 T N -1.277 113.280 114.554 0.005 0.000 3.022 8 T HA 0.111 4.466 4.350 0.009 0.000 0.250 8 T C 0.526 175.230 174.700 0.007 0.000 1.060 8 T CA 0.632 62.735 62.100 0.006 0.000 1.013 8 T CB 0.223 69.097 68.868 0.009 0.000 0.982 8 T HN 0.396 nan 8.240 nan 0.000 0.508 9 S N 0.069 115.775 115.700 0.010 0.000 2.537 9 S HA 0.502 4.978 4.470 0.009 0.000 0.271 9 S C -1.070 173.534 174.600 0.008 0.000 1.148 9 S CA -0.834 57.371 58.200 0.008 0.000 0.868 9 S CB 1.196 64.403 63.200 0.012 0.000 1.115 9 S HN 0.247 nan 8.310 nan 0.000 0.461 10 I N 2.091 122.662 120.570 0.002 0.000 2.556 10 I HA 0.186 4.362 4.170 0.009 0.000 0.284 10 I C 0.280 176.398 176.117 0.000 0.000 1.114 10 I CA -0.205 61.094 61.300 -0.001 0.000 1.418 10 I CB 0.178 38.172 38.000 -0.010 0.000 1.394 10 I HN 0.441 nan 8.210 nan 0.000 0.552 11 c N 4.701 123.306 118.600 0.008 0.000 2.459 11 c HA 0.363 4.939 4.570 0.009 0.000 0.374 11 c C 1.094 175.167 174.090 -0.028 0.000 1.241 11 c CA -0.216 56.120 56.329 0.013 0.000 2.352 11 c CB 1.041 43.589 42.510 0.062 0.000 2.490 11 c HN 0.881 nan 8.230 nan 0.000 0.583 12 S N 0.473 116.133 115.700 -0.066 0.000 2.694 12 S HA 0.423 4.899 4.470 0.009 0.000 0.278 12 S C 0.972 175.461 174.600 -0.185 0.000 1.152 12 S CA -0.534 57.573 58.200 -0.156 0.000 1.010 12 S CB 0.367 63.424 63.200 -0.237 0.000 1.104 12 S HN 0.595 nan 8.310 nan 0.000 0.547 13 L N 0.896 121.928 121.223 -0.319 0.000 2.291 13 L HA -0.019 4.327 4.340 0.009 0.000 0.214 13 L C 1.695 178.405 176.870 -0.267 0.000 1.120 13 L CA 0.895 55.580 54.840 -0.258 0.000 0.799 13 L CB -0.537 41.377 42.059 -0.242 0.000 0.925 13 L HN 0.670 nan 8.230 nan 0.000 0.446 14 Y N 0.016 120.317 120.300 0.001 0.000 2.337 14 Y HA -0.121 4.432 4.550 0.005 0.000 0.293 14 Y C 2.632 178.511 175.900 -0.035 0.000 1.123 14 Y CA 0.278 58.370 58.100 -0.015 0.000 1.201 14 Y CB -0.784 37.665 38.460 -0.018 0.000 1.011 14 Y HN 0.219 nan 8.280 nan 0.000 0.545 15 Q N -0.800 119.012 119.800 0.020 0.000 2.119 15 Q HA -0.143 4.203 4.340 0.009 0.000 0.201 15 Q C 1.948 177.923 176.000 -0.041 0.000 0.972 15 Q CA 1.003 56.788 55.803 -0.031 0.000 0.847 15 Q CB -0.234 28.497 28.738 -0.011 0.000 0.903 15 Q HN 0.308 nan 8.270 nan 0.000 0.433 16 L N 0.838 122.090 121.223 0.048 0.000 2.056 16 L HA -0.172 4.173 4.340 0.009 0.000 0.207 16 L C 2.240 179.192 176.870 0.136 0.000 1.078 16 L CA 1.786 56.722 54.840 0.159 0.000 0.749 16 L CB -0.812 41.297 42.059 0.082 0.000 0.901 16 L HN 0.224 nan 8.230 nan 0.000 0.433 17 E N -0.159 120.088 120.200 0.078 0.000 2.070 17 E HA -0.311 4.045 4.350 0.009 0.000 0.197 17 E C 1.987 178.607 176.600 0.033 0.000 1.004 17 E CA 1.847 58.296 56.400 0.082 0.000 0.805 17 E CB -0.217 29.568 29.700 0.141 0.000 0.744 17 E HN 0.518 nan 8.360 nan 0.000 0.451 18 N N -1.718 116.948 118.700 -0.057 0.000 2.443 18 N HA -0.158 4.588 4.740 0.009 0.000 0.184 18 N C 0.657 176.073 175.510 -0.156 0.000 1.037 18 N CA 0.799 53.758 53.050 -0.151 0.000 0.896 18 N CB 0.024 38.345 38.487 -0.276 0.000 0.959 18 N HN 0.246 nan 8.380 nan 0.000 0.442 19 Y N -0.495 119.817 120.300 0.021 0.000 2.482 19 Y HA 0.254 4.807 4.550 0.005 0.000 0.270 19 Y C 1.136 177.044 175.900 0.013 0.000 1.152 19 Y CA -0.807 57.301 58.100 0.014 0.000 1.292 19 Y CB -0.539 37.926 38.460 0.009 0.000 1.070 19 Y HN 0.049 nan 8.280 nan 0.000 0.528 20 C N 1.516 120.902 119.300 0.144 0.000 2.801 20 C HA -0.014 4.452 4.460 0.009 0.000 0.376 20 C C 1.080 176.110 174.990 0.067 0.000 1.323 20 C CA -0.622 58.449 59.018 0.088 0.000 2.170 20 C CB -0.225 27.554 27.740 0.065 0.000 2.650 20 C HN 0.400 nan 8.230 nan 0.000 0.736 21 N N 0.000 118.729 118.700 0.048 0.000 1.763 21 N HA 0.000 4.746 4.740 0.009 0.000 0.220 21 N CA 0.000 53.072 53.050 0.036 0.000 0.885 21 N CB 0.000 38.504 38.487 0.029 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667