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 3ljm_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKCA ALESKLQALE KKLEALEHG 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 0.000 176.660 176.600 0.100 0.000 1.382 1 E CA 0.000 56.451 56.400 0.085 0.000 0.976 1 E CB 0.000 29.762 29.700 0.104 0.000 0.812 2 W N 2.151 123.451 121.300 0.000 0.000 2.379 2 W HA -0.076 4.585 4.660 0.001 0.000 0.307 2 W C 1.074 177.593 176.519 0.000 0.000 1.200 2 W CA 2.244 59.589 57.345 0.000 0.000 1.297 2 W CB 0.062 29.522 29.460 0.000 0.000 1.140 2 W HN 0.124 nan 8.180 nan 0.000 0.507 3 E N 0.797 121.083 120.200 0.142 0.000 2.085 3 E HA -0.176 4.175 4.350 0.001 0.000 0.194 3 E C 2.370 178.936 176.600 -0.055 0.000 0.994 3 E CA 2.099 58.530 56.400 0.052 0.000 0.801 3 E CB -0.920 28.836 29.700 0.094 0.000 0.743 3 E HN 0.220 nan 8.360 nan 0.000 0.453 4 A N 0.577 123.368 122.820 -0.047 0.000 1.902 4 A HA -0.161 4.160 4.320 0.001 0.000 0.217 4 A C 2.145 179.652 177.584 -0.128 0.000 1.181 4 A CA 1.244 53.240 52.037 -0.068 0.000 0.623 4 A CB -0.605 18.371 19.000 -0.039 0.000 0.818 4 A HN 0.256 nan 8.150 nan 0.000 0.443 5 L N 0.098 121.193 121.223 -0.213 0.000 2.046 5 L HA -0.135 4.206 4.340 0.001 0.000 0.208 5 L C 2.236 178.918 176.870 -0.313 0.000 1.077 5 L CA 2.279 56.946 54.840 -0.289 0.000 0.747 5 L CB -0.677 41.135 42.059 -0.411 0.000 0.896 5 L HN 0.513 nan 8.230 nan 0.000 0.432 6 E N -0.633 119.334 120.200 -0.388 0.000 2.085 6 E HA -0.265 4.086 4.350 0.001 0.000 0.194 6 E C 2.151 178.666 176.600 -0.141 0.000 0.994 6 E CA 1.438 57.679 56.400 -0.265 0.000 0.801 6 E CB -0.081 29.501 29.700 -0.198 0.000 0.743 6 E HN 0.498 nan 8.360 nan 0.000 0.453 7 K N 0.804 121.138 120.400 -0.111 0.000 2.057 7 K HA -0.143 4.178 4.320 0.001 0.000 0.206 7 K C 2.180 178.739 176.600 -0.068 0.000 1.050 7 K CA 0.906 57.153 56.287 -0.067 0.000 0.935 7 K CB -0.057 32.415 32.500 -0.048 0.000 0.715 7 K HN -0.065 nan 8.250 nan 0.000 0.439 8 K N 0.902 121.251 120.400 -0.085 0.000 2.063 8 K HA -0.199 4.122 4.320 0.001 0.000 0.208 8 K C 2.299 178.856 176.600 -0.071 0.000 1.048 8 K CA 1.565 57.808 56.287 -0.073 0.000 0.928 8 K CB -0.249 32.203 32.500 -0.081 0.000 0.713 8 K HN 0.231 nan 8.250 nan 0.000 0.442 9 C N 0.400 119.646 119.300 -0.091 0.000 2.440 9 C HA 0.083 4.544 4.460 0.001 0.000 0.278 9 C C 2.742 177.700 174.990 -0.053 0.000 1.295 9 C CA 0.997 59.969 59.018 -0.076 0.000 1.738 9 C CB -0.984 26.697 27.740 -0.098 0.000 1.987 9 C HN 0.578 nan 8.230 nan 0.000 0.492 10 A N 0.452 123.241 122.820 -0.051 0.000 1.933 10 A HA 0.149 4.470 4.320 0.001 0.000 0.218 10 A C 2.488 180.056 177.584 -0.028 0.000 1.175 10 A CA 2.111 54.128 52.037 -0.034 0.000 0.628 10 A CB -1.058 17.924 19.000 -0.029 0.000 0.814 10 A HN 0.849 nan 8.150 nan 0.000 0.444 11 A N -0.214 122.587 122.820 -0.031 0.000 1.873 11 A HA 0.004 4.325 4.320 0.001 0.000 0.215 11 A C 2.154 179.724 177.584 -0.023 0.000 1.186 11 A CA 1.380 53.402 52.037 -0.025 0.000 0.616 11 A CB -0.599 18.385 19.000 -0.026 0.000 0.823 11 A HN 0.455 nan 8.150 nan 0.000 0.442 12 L N -0.749 120.457 121.223 -0.028 0.000 2.042 12 L HA -0.222 4.119 4.340 0.001 0.000 0.210 12 L C 2.680 179.539 176.870 -0.020 0.000 1.076 12 L CA 1.902 56.727 54.840 -0.024 0.000 0.749 12 L CB -0.465 41.577 42.059 -0.029 0.000 0.893 12 L HN 0.613 nan 8.230 nan 0.000 0.432 13 E N -0.483 119.705 120.200 -0.020 0.000 2.072 13 E HA -0.240 4.111 4.350 0.001 0.000 0.191 13 E C 2.335 178.928 176.600 -0.011 0.000 0.985 13 E CA 1.331 57.722 56.400 -0.015 0.000 0.801 13 E CB 0.063 29.754 29.700 -0.015 0.000 0.750 13 E HN 0.297 nan 8.360 nan 0.000 0.452 14 S N 0.011 115.704 115.700 -0.012 0.000 2.368 14 S HA -0.154 4.316 4.470 0.001 0.000 0.225 14 S C 1.817 176.412 174.600 -0.008 0.000 1.030 14 S CA 1.455 59.650 58.200 -0.009 0.000 0.999 14 S CB -0.066 63.129 63.200 -0.010 0.000 0.844 14 S HN 0.195 nan 8.310 nan 0.000 0.459 15 K N 0.130 120.525 120.400 -0.010 0.000 2.097 15 K HA -0.000 4.321 4.320 0.001 0.000 0.205 15 K C 1.993 178.589 176.600 -0.007 0.000 1.050 15 K CA 1.034 57.316 56.287 -0.008 0.000 0.938 15 K CB -0.291 32.202 32.500 -0.010 0.000 0.718 15 K HN 0.239 nan 8.250 nan 0.000 0.442 16 L N 1.880 123.098 121.223 -0.008 0.000 2.017 16 L HA -0.202 4.139 4.340 0.001 0.000 0.208 16 L C 2.106 178.974 176.870 -0.003 0.000 1.073 16 L CA 1.773 56.610 54.840 -0.006 0.000 0.745 16 L CB -0.509 41.546 42.059 -0.007 0.000 0.894 16 L HN 0.184 nan 8.230 nan 0.000 0.432 17 Q N -1.286 118.512 119.800 -0.003 0.000 2.124 17 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 17 Q C 2.201 178.201 176.000 -0.000 0.000 0.977 17 Q CA 1.611 57.413 55.803 -0.001 0.000 0.850 17 Q CB -0.282 28.455 28.738 -0.003 0.000 0.901 17 Q HN 0.651 nan 8.270 nan 0.000 0.429 18 A N 0.733 123.552 122.820 -0.001 0.000 1.898 18 A HA -0.169 4.152 4.320 0.001 0.000 0.216 18 A C 2.015 179.600 177.584 0.002 0.000 1.181 18 A CA 1.100 53.136 52.037 -0.000 0.000 0.620 18 A CB -0.585 18.414 19.000 -0.002 0.000 0.819 18 A HN 0.357 nan 8.150 nan 0.000 0.442 19 L N 0.196 121.420 121.223 0.001 0.000 2.083 19 L HA -0.141 4.199 4.340 0.001 0.000 0.209 19 L C 2.223 179.096 176.870 0.006 0.000 1.083 19 L CA 2.611 57.453 54.840 0.003 0.000 0.752 19 L CB -0.584 41.475 42.059 0.000 0.000 0.899 19 L HN 0.616 nan 8.230 nan 0.000 0.433 20 E N -0.781 119.423 120.200 0.006 0.000 2.077 20 E HA -0.235 4.116 4.350 0.001 0.000 0.193 20 E C 1.822 178.431 176.600 0.016 0.000 0.989 20 E CA 1.108 57.514 56.400 0.010 0.000 0.800 20 E CB 0.094 29.799 29.700 0.008 0.000 0.746 20 E HN 0.350 nan 8.360 nan 0.000 0.452 21 K N 0.651 121.058 120.400 0.012 0.000 2.155 21 K HA -0.079 4.242 4.320 0.001 0.000 0.203 21 K C 2.016 178.628 176.600 0.019 0.000 1.052 21 K CA 0.906 57.201 56.287 0.013 0.000 0.948 21 K CB -0.093 32.411 32.500 0.006 0.000 0.728 21 K HN 0.141 nan 8.250 nan 0.000 0.448 22 K N 0.524 120.933 120.400 0.015 0.000 2.103 22 K HA -0.056 4.265 4.320 0.001 0.000 0.204 22 K C 2.007 178.622 176.600 0.024 0.000 1.052 22 K CA 0.470 56.767 56.287 0.017 0.000 0.945 22 K CB -0.127 32.379 32.500 0.010 0.000 0.722 22 K HN -0.079 nan 8.250 nan 0.000 0.443 23 L N 1.779 123.016 121.223 0.023 0.000 2.093 23 L HA -0.144 4.197 4.340 0.001 0.000 0.208 23 L C 2.124 179.022 176.870 0.047 0.000 1.085 23 L CA 1.801 56.656 54.840 0.024 0.000 0.755 23 L CB -0.404 41.665 42.059 0.016 0.000 0.904 23 L HN 0.092 nan 8.230 nan 0.000 0.435 24 E N -0.449 119.790 120.200 0.065 0.000 2.077 24 E HA -0.161 4.190 4.350 0.001 0.000 0.193 24 E C 2.171 178.887 176.600 0.194 0.000 0.989 24 E CA 1.391 57.868 56.400 0.130 0.000 0.800 24 E CB -0.247 29.505 29.700 0.087 0.000 0.746 24 E HN 0.492 nan 8.360 nan 0.000 0.452 25 A N 0.324 123.206 122.820 0.103 0.000 1.883 25 A HA -0.165 4.156 4.320 0.001 0.000 0.217 25 A C 2.148 179.791 177.584 0.099 0.000 1.186 25 A CA 1.552 53.646 52.037 0.094 0.000 0.624 25 A CB -0.808 18.219 19.000 0.044 0.000 0.822 25 A HN 0.373 nan 8.150 nan 0.000 0.444 26 L N -0.015 121.244 121.223 0.059 0.000 2.201 26 L HA -0.066 4.275 4.340 0.001 0.000 0.212 26 L C 2.184 179.057 176.870 0.004 0.000 1.105 26 L CA 2.189 57.046 54.840 0.029 0.000 0.775 26 L CB -0.539 41.528 42.059 0.014 0.000 0.913 26 L HN 0.636 nan 8.230 nan 0.000 0.440 27 E N -1.494 118.701 120.200 -0.008 0.000 2.274 27 E HA -0.203 4.148 4.350 0.001 0.000 0.194 27 E C 0.662 177.095 176.600 -0.279 0.000 0.996 27 E CA 0.790 57.108 56.400 -0.137 0.000 0.840 27 E CB 0.045 29.655 29.700 -0.150 0.000 0.772 27 E HN 0.659 nan 8.360 nan 0.000 0.491 28 H N -0.864 118.205 119.070 -0.001 0.000 2.487 28 H HA 0.379 4.936 4.556 0.000 0.000 0.290 28 H C 0.180 175.508 175.328 -0.001 0.000 1.081 28 H CA 0.265 56.312 56.048 -0.001 0.000 1.116 28 H CB 1.092 30.854 29.762 -0.001 0.000 1.560 28 H HN 0.307 nan 8.280 nan 0.000 0.548 29 G N 0.000 108.830 108.800 0.049 0.000 0.000 29 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 29 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 29 G CA 0.000 45.120 45.100 0.033 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000