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 2wrw_1_A 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 3.977 3.960 0.028 0.000 0.244 1 G C 0.000 174.817 174.900 -0.138 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 I N 0.266 120.558 120.570 -0.463 0.000 2.361 2 I HA -0.116 4.071 4.170 0.028 0.000 0.251 2 I C 2.398 178.331 176.117 -0.306 0.000 1.133 2 I CA 1.379 62.236 61.300 -0.738 0.000 1.413 2 I CB -0.020 37.376 38.000 -1.007 0.000 1.073 2 I HN 0.243 nan 8.210 nan 0.000 0.424 3 V N 0.681 120.480 119.914 -0.191 0.000 2.307 3 V HA -0.276 3.861 4.120 0.028 0.000 0.245 3 V C 2.375 178.429 176.094 -0.066 0.000 1.045 3 V CA 2.198 64.434 62.300 -0.106 0.000 1.024 3 V CB -0.786 30.991 31.823 -0.077 0.000 0.651 3 V HN 0.513 nan 8.190 nan 0.000 0.449 4 E N -0.036 120.134 120.200 -0.049 0.000 2.077 4 E HA -0.260 4.107 4.350 0.028 0.000 0.193 4 E C 2.273 178.870 176.600 -0.005 0.000 0.989 4 E CA 1.442 57.831 56.400 -0.018 0.000 0.800 4 E CB -0.091 29.608 29.700 -0.001 0.000 0.746 4 E HN 0.654 nan 8.360 nan 0.000 0.452 5 Q N -1.047 118.751 119.800 -0.003 0.000 2.172 5 Q HA -0.062 4.295 4.340 0.028 0.000 0.200 5 Q C 1.836 177.851 176.000 0.025 0.000 0.964 5 Q CA 1.328 57.153 55.803 0.036 0.000 0.855 5 Q CB 0.307 29.111 28.738 0.111 0.000 0.918 5 Q HN 0.403 nan 8.270 nan 0.000 0.444 6 c N -2.287 116.304 118.600 -0.015 0.000 3.123 6 c HA 0.165 4.752 4.570 0.028 0.000 0.399 6 c C 2.426 176.506 174.090 -0.017 0.000 1.320 6 c CA -0.715 55.608 56.329 -0.010 0.000 1.949 6 c CB -0.327 42.163 42.510 -0.032 0.000 2.692 6 c HN 0.661 nan 8.230 nan 0.000 0.623 7 C N 0.560 119.842 119.300 -0.030 0.000 2.664 7 C HA 0.038 4.515 4.460 0.028 0.000 0.285 7 C C 2.901 177.883 174.990 -0.014 0.000 1.386 7 C CA 1.660 60.664 59.018 -0.024 0.000 1.753 7 C CB -0.996 26.724 27.740 -0.034 0.000 2.115 7 C HN 0.559 nan 8.230 nan 0.000 0.577 8 T N 0.980 115.526 114.554 -0.014 0.000 2.746 8 T HA -0.017 4.350 4.350 0.028 0.000 0.267 8 T C 1.065 175.765 174.700 0.000 0.000 1.039 8 T CA 1.542 63.638 62.100 -0.007 0.000 1.142 8 T CB -0.186 68.678 68.868 -0.007 0.000 0.866 8 T HN 0.545 nan 8.240 nan 0.000 0.444 9 S N -0.621 115.081 115.700 0.004 0.000 2.748 9 S HA 0.634 5.121 4.470 0.028 0.000 0.299 9 S C -0.230 174.378 174.600 0.014 0.000 1.119 9 S CA -0.762 57.445 58.200 0.012 0.000 0.997 9 S CB 0.960 64.171 63.200 0.019 0.000 1.223 9 S HN 0.186 nan 8.310 nan 0.000 0.541 10 I N 1.634 122.216 120.570 0.020 0.000 2.336 10 I HA 0.348 4.535 4.170 0.028 0.000 0.292 10 I C 0.071 176.211 176.117 0.039 0.000 0.991 10 I CA -0.508 60.807 61.300 0.025 0.000 1.227 10 I CB 0.775 38.787 38.000 0.021 0.000 1.366 10 I HN 0.653 nan 8.210 nan 0.000 0.466 11 c N 3.375 122.004 118.600 0.048 0.000 2.399 11 c HA 0.852 5.439 4.570 0.028 0.000 0.348 11 c C 0.718 174.853 174.090 0.075 0.000 1.183 11 c CA -0.661 55.712 56.329 0.074 0.000 2.023 11 c CB 1.080 43.648 42.510 0.097 0.000 2.361 11 c HN 0.825 nan 8.230 nan 0.000 0.521 12 S N 1.364 117.123 115.700 0.098 0.000 2.693 12 S HA 0.399 4.886 4.470 0.028 0.000 0.276 12 S C 0.734 175.401 174.600 0.111 0.000 1.192 12 S CA -0.433 57.827 58.200 0.099 0.000 0.994 12 S CB 0.786 64.052 63.200 0.110 0.000 1.012 12 S HN 1.184 nan 8.310 nan 0.000 0.550 13 L N 0.805 122.088 121.223 0.100 0.000 2.013 13 L HA -0.074 4.283 4.340 0.028 0.000 0.212 13 L C 2.207 179.146 176.870 0.114 0.000 1.073 13 L CA 2.119 57.014 54.840 0.092 0.000 0.753 13 L CB -1.490 40.615 42.059 0.078 0.000 0.890 13 L HN 0.907 nan 8.230 nan 0.000 0.432 14 Y N -0.089 120.219 120.300 0.013 0.000 2.181 14 Y HA -0.282 4.269 4.550 0.000 0.000 0.288 14 Y C 2.563 178.460 175.900 -0.005 0.000 1.146 14 Y CA 2.168 60.268 58.100 0.000 0.000 1.164 14 Y CB -0.296 38.161 38.460 -0.005 0.000 0.982 14 Y HN 0.370 nan 8.280 nan 0.000 0.515 15 Q N -0.497 119.383 119.800 0.135 0.000 2.084 15 Q HA -0.183 4.174 4.340 0.028 0.000 0.202 15 Q C 2.205 178.231 176.000 0.043 0.000 0.978 15 Q CA 1.679 57.511 55.803 0.048 0.000 0.844 15 Q CB -0.317 28.522 28.738 0.169 0.000 0.898 15 Q HN 0.506 nan 8.270 nan 0.000 0.426 16 L N 1.206 122.497 121.223 0.113 0.000 2.056 16 L HA -0.156 4.201 4.340 0.028 0.000 0.207 16 L C 1.781 178.707 176.870 0.093 0.000 1.078 16 L CA 1.809 56.757 54.840 0.179 0.000 0.749 16 L CB -0.281 41.844 42.059 0.109 0.000 0.901 16 L HN 0.142 nan 8.230 nan 0.000 0.433 17 E N -0.576 119.613 120.200 -0.017 0.000 2.204 17 E HA -0.192 4.174 4.350 0.028 0.000 0.195 17 E C 1.438 177.948 176.600 -0.151 0.000 0.990 17 E CA 0.890 57.250 56.400 -0.067 0.000 0.821 17 E CB -0.219 29.431 29.700 -0.084 0.000 0.750 17 E HN 0.574 nan 8.360 nan 0.000 0.477 18 N N -0.151 118.374 118.700 -0.291 0.000 2.571 18 N HA -0.092 4.665 4.740 0.028 0.000 0.189 18 N C 0.392 175.627 175.510 -0.458 0.000 1.154 18 N CA 0.684 53.489 53.050 -0.409 0.000 0.907 18 N CB 0.178 38.328 38.487 -0.561 0.000 0.977 18 N HN 0.330 nan 8.380 nan 0.000 0.449 19 Y N -0.445 119.808 120.300 -0.078 0.000 2.458 19 Y HA 0.183 4.749 4.550 0.028 0.000 0.256 19 Y C 1.140 177.014 175.900 -0.043 0.000 1.159 19 Y CA -0.610 57.460 58.100 -0.050 0.000 1.261 19 Y CB 0.404 38.842 38.460 -0.037 0.000 1.119 19 Y HN -0.049 nan 8.280 nan 0.000 0.524 20 C N 1.581 120.906 119.300 0.041 0.000 2.657 20 C HA 0.064 4.541 4.460 0.028 0.000 0.404 20 C C 0.994 175.988 174.990 0.007 0.000 1.291 20 C CA -0.465 58.566 59.018 0.023 0.000 2.218 20 C CB -0.554 27.183 27.740 -0.006 0.000 2.687 20 C HN 0.754 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.706 118.700 0.010 0.000 1.763 21 N HA 0.000 4.757 4.740 0.028 0.000 0.220 21 N CA 0.000 53.052 53.050 0.003 0.000 0.885 21 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667