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 1pef_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLLKALEFL LKELLEKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 Q N -0.204 119.598 119.800 0.004 0.000 2.096 2 Q HA -0.135 3.254 4.340 -1.585 0.000 0.204 2 Q C 2.022 178.030 176.000 0.013 0.000 0.982 2 Q CA 2.018 57.823 55.803 0.004 0.000 0.850 2 Q CB -0.108 28.630 28.738 -0.000 0.000 0.901 2 Q HN 0.459 nan 8.270 nan 0.000 0.422 3 L N 0.945 122.176 121.223 0.014 0.000 2.042 3 L HA -0.189 3.200 4.340 -1.585 0.000 0.210 3 L C 2.054 178.940 176.870 0.026 0.000 1.076 3 L CA 1.522 56.374 54.840 0.020 0.000 0.749 3 L CB -0.751 41.317 42.059 0.015 0.000 0.893 3 L HN 0.268 nan 8.230 nan 0.000 0.432 4 L N -0.561 120.676 121.223 0.022 0.000 2.017 4 L HA -0.190 3.199 4.340 -1.585 0.000 0.208 4 L C 2.420 179.312 176.870 0.038 0.000 1.073 4 L CA 1.825 56.680 54.840 0.026 0.000 0.745 4 L CB -0.909 41.162 42.059 0.019 0.000 0.894 4 L HN 0.346 nan 8.230 nan 0.000 0.432 5 K N 0.345 120.766 120.400 0.035 0.000 2.147 5 K HA -0.066 3.303 4.320 -1.585 0.000 0.205 5 K C 2.107 178.756 176.600 0.082 0.000 1.049 5 K CA 1.299 57.614 56.287 0.046 0.000 0.936 5 K CB -0.502 32.010 32.500 0.020 0.000 0.722 5 K HN 0.452 nan 8.250 nan 0.000 0.446 6 A N 1.306 124.170 122.820 0.072 0.000 1.873 6 A HA -0.103 3.266 4.320 -1.585 0.000 0.215 6 A C 2.369 180.035 177.584 0.136 0.000 1.186 6 A CA 1.126 53.231 52.037 0.113 0.000 0.616 6 A CB -0.653 18.391 19.000 0.073 0.000 0.823 6 A HN 0.172 nan 8.150 nan 0.000 0.442 7 L N -0.668 120.603 121.223 0.081 0.000 2.042 7 L HA -0.234 3.155 4.340 -1.585 0.000 0.210 7 L C 2.704 179.609 176.870 0.058 0.000 1.076 7 L CA 1.940 56.814 54.840 0.057 0.000 0.749 7 L CB -0.453 41.627 42.059 0.035 0.000 0.893 7 L HN 0.619 nan 8.230 nan 0.000 0.432 8 E N -0.060 120.185 120.200 0.074 0.000 2.058 8 E HA -0.296 3.103 4.350 -1.585 0.000 0.194 8 E C 2.170 178.827 176.600 0.094 0.000 0.997 8 E CA 1.611 58.053 56.400 0.070 0.000 0.801 8 E CB -0.152 29.592 29.700 0.074 0.000 0.746 8 E HN 0.388 nan 8.360 nan 0.000 0.450 9 F N 1.239 121.189 119.950 -0.000 0.000 2.102 9 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 9 F C 1.914 177.714 175.800 -0.000 0.000 1.105 9 F CA 1.317 59.317 58.000 -0.000 0.000 1.239 9 F CB -0.266 38.734 39.000 -0.000 0.000 0.991 9 F HN -0.005 nan 8.300 nan 0.000 0.474 10 L N -0.263 120.898 121.223 -0.103 0.000 2.056 10 L HA -0.223 3.166 4.340 -1.585 0.000 0.207 10 L C 2.498 179.260 176.870 -0.180 0.000 1.078 10 L CA 1.163 55.883 54.840 -0.199 0.000 0.749 10 L CB -0.816 41.224 42.059 -0.032 0.000 0.901 10 L HN 0.202 nan 8.230 nan 0.000 0.433 11 L N -0.084 121.081 121.223 -0.097 0.000 2.093 11 L HA -0.209 3.180 4.340 -1.585 0.000 0.208 11 L C 2.730 179.540 176.870 -0.100 0.000 1.085 11 L CA 1.182 55.977 54.840 -0.076 0.000 0.755 11 L CB -0.514 41.525 42.059 -0.034 0.000 0.904 11 L HN 0.286 nan 8.230 nan 0.000 0.435 12 K N 0.216 120.544 120.400 -0.121 0.000 2.063 12 K HA -0.210 3.159 4.320 -1.585 0.000 0.208 12 K C 1.932 178.431 176.600 -0.167 0.000 1.048 12 K CA 1.400 57.618 56.287 -0.116 0.000 0.928 12 K CB 0.067 32.513 32.500 -0.091 0.000 0.713 12 K HN 0.216 nan 8.250 nan 0.000 0.442 13 E N 0.897 120.922 120.200 -0.292 0.000 2.106 13 E HA -0.181 3.218 4.350 -1.585 0.000 0.192 13 E C 2.040 178.544 176.600 -0.160 0.000 0.984 13 E CA 0.719 56.954 56.400 -0.275 0.000 0.806 13 E CB -0.254 29.194 29.700 -0.421 0.000 0.750 13 E HN 0.263 nan 8.360 nan 0.000 0.458 14 L N 0.805 121.946 121.223 -0.138 0.000 2.056 14 L HA -0.079 3.310 4.340 -1.585 0.000 0.207 14 L C 2.297 179.127 176.870 -0.066 0.000 1.078 14 L CA 1.240 56.028 54.840 -0.086 0.000 0.749 14 L CB -0.529 41.488 42.059 -0.071 0.000 0.901 14 L HN 0.075 nan 8.230 nan 0.000 0.433 15 L N -0.716 120.468 121.223 -0.066 0.000 2.131 15 L HA -0.224 3.165 4.340 -1.585 0.000 0.210 15 L C 2.365 179.210 176.870 -0.043 0.000 1.092 15 L CA 1.242 56.054 54.840 -0.046 0.000 0.759 15 L CB -0.339 41.695 42.059 -0.041 0.000 0.903 15 L HN 0.393 nan 8.230 nan 0.000 0.435 16 E N -0.221 119.947 120.200 -0.054 0.000 2.333 16 E HA -0.219 3.179 4.350 -1.585 0.000 0.198 16 E C 1.622 178.201 176.600 -0.035 0.000 1.007 16 E CA 0.734 57.108 56.400 -0.043 0.000 0.845 16 E CB 0.094 29.764 29.700 -0.050 0.000 0.766 16 E HN 0.482 nan 8.360 nan 0.000 0.507 17 K N 0.185 120.562 120.400 -0.038 0.000 2.444 17 K HA 0.048 3.417 4.320 -1.585 0.000 0.193 17 K C 0.571 177.157 176.600 -0.023 0.000 1.024 17 K CA -0.175 56.094 56.287 -0.030 0.000 1.077 17 K CB 0.316 32.796 32.500 -0.033 0.000 0.833 17 K HN -0.026 nan 8.250 nan 0.000 0.517 18 L N 0.000 121.209 121.223 -0.023 0.000 0.000 18 L HA 0.000 3.389 4.340 -1.585 0.000 0.000 18 L CA 0.000 54.829 54.840 -0.018 0.000 0.000 18 L CB 0.000 42.048 42.059 -0.018 0.000 0.000 18 L HN 0.000 nan 8.230 nan 0.000 0.000