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 2ins_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.934 174.900 0.057 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 I N 1.359 121.980 120.570 0.085 0.000 2.109 2 I HA -0.227 3.938 4.170 -0.010 0.000 0.233 2 I C 3.218 179.287 176.117 -0.079 0.000 1.005 2 I CA 2.216 63.504 61.300 -0.020 0.000 1.294 2 I CB -0.931 36.858 38.000 -0.351 0.000 1.005 2 I HN 0.283 nan 8.210 nan 0.000 0.392 3 V N 0.844 120.688 119.914 -0.116 0.000 2.255 3 V HA -0.278 3.836 4.120 -0.010 0.000 0.247 3 V C 2.401 178.470 176.094 -0.043 0.000 1.051 3 V CA 2.007 64.254 62.300 -0.088 0.000 1.018 3 V CB -1.216 30.560 31.823 -0.077 0.000 0.641 3 V HN 0.380 nan 8.190 nan 0.000 0.445 4 E N 0.731 120.917 120.200 -0.023 0.000 2.019 4 E HA -0.304 4.040 4.350 -0.010 0.000 0.208 4 E C 2.125 178.721 176.600 -0.006 0.000 1.030 4 E CA 1.901 58.295 56.400 -0.009 0.000 0.856 4 E CB -1.094 28.607 29.700 0.001 0.000 0.781 4 E HN 0.670 nan 8.360 nan 0.000 0.471 5 Q N 0.065 119.868 119.800 0.004 0.000 2.012 5 Q HA -0.226 4.108 4.340 -0.010 0.000 0.211 5 Q C 2.343 178.344 176.000 0.001 0.000 1.009 5 Q CA 2.576 58.384 55.803 0.009 0.000 0.866 5 Q CB -0.417 28.337 28.738 0.025 0.000 0.945 5 Q HN 0.407 nan 8.270 nan 0.000 0.414 6 c N -0.246 118.349 118.600 -0.009 0.000 2.403 6 c HA -0.191 4.373 4.570 -0.010 0.000 0.282 6 c C 2.995 177.076 174.090 -0.015 0.000 1.297 6 c CA 0.767 57.088 56.329 -0.014 0.000 1.785 6 c CB -1.412 41.077 42.510 -0.034 0.000 1.963 6 c HN 0.724 nan 8.230 nan 0.000 0.507 7 C N 0.272 119.562 119.300 -0.018 0.000 2.668 7 C HA 0.285 4.739 4.460 -0.010 0.000 0.283 7 C C 3.125 178.110 174.990 -0.008 0.000 1.317 7 C CA 0.982 59.990 59.018 -0.015 0.000 1.696 7 C CB -1.448 26.280 27.740 -0.021 0.000 2.138 7 C HN 0.576 nan 8.230 nan 0.000 0.520 8 A N -0.114 122.702 122.820 -0.006 0.000 1.869 8 A HA -0.123 4.191 4.320 -0.010 0.000 0.218 8 A C 2.114 179.698 177.584 0.001 0.000 1.203 8 A CA 2.713 54.749 52.037 -0.002 0.000 0.638 8 A CB -1.167 17.834 19.000 0.000 0.000 0.831 8 A HN 0.631 nan 8.150 nan 0.000 0.450 9 S N -2.872 112.830 115.700 0.004 0.000 3.574 9 S HA 0.548 5.012 4.470 -0.010 0.000 0.212 9 S C -0.016 174.588 174.600 0.007 0.000 1.056 9 S CA 0.310 58.514 58.200 0.007 0.000 1.501 9 S CB 0.260 63.467 63.200 0.011 0.000 0.931 9 S HN 1.091 nan 8.310 nan 0.000 0.630 10 V N -0.034 119.887 119.914 0.012 0.000 2.962 10 V HA 0.893 5.008 4.120 -0.010 0.000 0.313 10 V C -0.674 175.432 176.094 0.021 0.000 1.099 10 V CA -1.081 61.227 62.300 0.013 0.000 0.971 10 V CB 0.378 32.209 31.823 0.014 0.000 1.028 10 V HN 1.143 nan 8.190 nan 0.000 0.430 11 c N 0.786 119.399 118.600 0.021 0.000 2.985 11 c HA 0.919 5.483 4.570 -0.010 0.000 0.332 11 c C 0.032 174.143 174.090 0.035 0.000 1.164 11 c CA 0.123 56.473 56.329 0.034 0.000 1.347 11 c CB 0.883 43.413 42.510 0.033 0.000 1.764 11 c HN 1.568 nan 8.230 nan 0.000 0.489 12 S N 2.421 118.156 115.700 0.059 0.000 2.654 12 S HA 0.563 5.027 4.470 -0.010 0.000 0.283 12 S C 0.772 175.384 174.600 0.019 0.000 1.180 12 S CA -0.867 57.370 58.200 0.062 0.000 1.021 12 S CB 0.859 64.155 63.200 0.159 0.000 1.018 12 S HN 0.868 nan 8.310 nan 0.000 0.532 13 L N 0.123 121.293 121.223 -0.088 0.000 2.265 13 L HA -0.102 4.232 4.340 -0.010 0.000 0.215 13 L C 1.779 178.501 176.870 -0.247 0.000 1.117 13 L CA 1.229 55.952 54.840 -0.194 0.000 0.782 13 L CB -0.749 41.123 42.059 -0.311 0.000 0.914 13 L HN 0.742 nan 8.230 nan 0.000 0.441 14 Y N 0.168 120.486 120.300 0.029 0.000 2.242 14 Y HA -0.207 4.340 4.550 -0.005 0.000 0.291 14 Y C 2.742 178.664 175.900 0.036 0.000 1.137 14 Y CA 1.041 59.157 58.100 0.026 0.000 1.181 14 Y CB -0.348 38.122 38.460 0.017 0.000 0.989 14 Y HN 0.214 nan 8.280 nan 0.000 0.527 15 Q N -0.208 119.698 119.800 0.177 0.000 2.172 15 Q HA -0.113 4.221 4.340 -0.010 0.000 0.200 15 Q C 2.193 178.294 176.000 0.169 0.000 0.964 15 Q CA 1.065 56.954 55.803 0.143 0.000 0.855 15 Q CB -0.230 28.587 28.738 0.131 0.000 0.918 15 Q HN 0.507 nan 8.270 nan 0.000 0.444 16 L N 0.870 122.180 121.223 0.146 0.000 2.079 16 L HA -0.216 4.118 4.340 -0.010 0.000 0.210 16 L C 1.853 178.843 176.870 0.200 0.000 1.081 16 L CA 1.274 56.228 54.840 0.190 0.000 0.752 16 L CB -0.401 41.695 42.059 0.062 0.000 0.896 16 L HN 0.281 nan 8.230 nan 0.000 0.433 17 E N 0.133 120.391 120.200 0.096 0.000 2.401 17 E HA -0.181 4.163 4.350 -0.010 0.000 0.199 17 E C 1.335 177.952 176.600 0.028 0.000 1.023 17 E CA 0.935 57.374 56.400 0.066 0.000 0.859 17 E CB -0.377 29.352 29.700 0.049 0.000 0.780 17 E HN 0.673 nan 8.360 nan 0.000 0.523 18 N N -0.121 118.570 118.700 -0.016 0.000 2.609 18 N HA -0.111 4.623 4.740 -0.010 0.000 0.190 18 N C 0.578 175.823 175.510 -0.443 0.000 1.157 18 N CA 0.409 53.333 53.050 -0.209 0.000 0.918 18 N CB 0.047 38.373 38.487 -0.269 0.000 0.978 18 N HN 0.218 nan 8.380 nan 0.000 0.448 19 Y N 0.415 120.720 120.300 0.007 0.000 2.462 19 Y HA 0.198 4.745 4.550 -0.005 0.000 0.261 19 Y C 1.260 177.161 175.900 0.001 0.000 1.146 19 Y CA -0.649 57.453 58.100 0.003 0.000 1.283 19 Y CB 0.066 38.525 38.460 -0.001 0.000 1.090 19 Y HN 0.086 nan 8.280 nan 0.000 0.526 20 C N 0.539 119.890 119.300 0.084 0.000 2.705 20 C HA 0.274 4.728 4.460 -0.010 0.000 0.311 20 C C 0.603 175.609 174.990 0.026 0.000 1.576 20 C CA -0.678 58.378 59.018 0.064 0.000 2.161 20 C CB -0.020 27.745 27.740 0.041 0.000 2.032 20 C HN 0.321 nan 8.230 nan 0.000 0.616 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 21 N CA 0.000 53.056 53.050 0.010 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667