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 2d2c_1_F DATA FIRST_RESID 2 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GAEKE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.296 176.300 -0.007 0.000 1.140 2 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 2 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 3 T N -0.753 113.796 114.554 -0.008 0.000 2.739 3 T HA 0.012 4.362 4.350 -0.000 0.000 0.246 3 T C 1.514 176.213 174.700 -0.002 0.000 1.058 3 T CA 1.387 63.486 62.100 -0.002 0.000 1.184 3 T CB -0.508 68.359 68.868 -0.002 0.000 0.887 3 T HN 0.483 nan 8.240 nan 0.000 0.408 4 E N 2.182 122.374 120.200 -0.014 0.000 2.240 4 E HA -0.434 3.916 4.350 -0.000 0.000 0.236 4 E C 1.850 178.414 176.600 -0.060 0.000 1.085 4 E CA 2.244 58.625 56.400 -0.031 0.000 0.979 4 E CB -0.941 28.728 29.700 -0.053 0.000 0.845 4 E HN 0.662 nan 8.360 nan 0.000 0.483 5 E N 1.021 121.167 120.200 -0.090 0.000 2.045 5 E HA -0.273 4.077 4.350 -0.000 0.000 0.212 5 E C 2.252 178.844 176.600 -0.013 0.000 1.039 5 E CA 2.845 59.161 56.400 -0.141 0.000 0.860 5 E CB -0.468 29.182 29.700 -0.083 0.000 0.776 5 E HN 0.680 nan 8.360 nan 0.000 0.467 6 M N 0.168 119.809 119.600 0.069 0.000 2.200 6 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 6 M C 2.178 178.585 176.300 0.177 0.000 1.066 6 M CA 1.389 56.774 55.300 0.143 0.000 1.127 6 M CB -0.624 32.019 32.600 0.072 0.000 1.379 6 M HN 0.121 nan 8.290 nan 0.000 0.420 7 L N 0.407 121.701 121.223 0.119 0.000 2.103 7 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 7 L C 2.715 179.689 176.870 0.172 0.000 1.080 7 L CA 2.026 56.927 54.840 0.103 0.000 0.764 7 L CB -0.470 41.627 42.059 0.062 0.000 0.890 7 L HN 0.651 nan 8.230 nan 0.000 0.435 8 Y N -2.152 118.147 120.300 -0.001 0.000 2.420 8 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 8 Y C 2.189 178.093 175.900 0.006 0.000 1.119 8 Y CA 0.485 58.587 58.100 0.003 0.000 1.229 8 Y CB -0.479 37.983 38.460 0.003 0.000 1.026 8 Y HN 0.102 nan 8.280 nan 0.000 0.554 9 A N 1.555 124.435 122.820 0.100 0.000 2.066 9 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 9 A C 2.190 179.732 177.584 -0.070 0.000 1.157 9 A CA 1.071 53.018 52.037 -0.150 0.000 0.670 9 A CB -0.956 18.093 19.000 0.082 0.000 0.804 9 A HN 0.675 nan 8.150 nan 0.000 0.453 10 A N 0.795 123.615 122.820 0.000 0.000 1.889 10 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 10 A C 1.813 179.396 177.584 -0.002 0.000 1.315 10 A CA 1.468 53.503 52.037 -0.003 0.000 0.611 10 A CB -1.168 17.830 19.000 -0.004 0.000 0.950 10 A HN 0.845 nan 8.150 nan 0.000 0.477 11 L N -0.149 121.077 121.223 0.005 0.000 2.283 11 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 11 L C 2.168 179.055 176.870 0.028 0.000 1.104 11 L CA 1.624 56.501 54.840 0.062 0.000 0.772 11 L CB -1.827 40.261 42.059 0.047 0.000 0.899 11 L HN 0.500 nan 8.230 nan 0.000 0.439 12 L N 0.201 121.381 121.223 -0.073 0.000 1.924 12 L HA -0.342 3.998 4.340 -0.000 0.000 0.222 12 L C 2.914 179.715 176.870 -0.114 0.000 1.081 12 L CA 2.417 57.157 54.840 -0.167 0.000 0.780 12 L CB -0.492 41.366 42.059 -0.334 0.000 0.891 12 L HN 0.648 nan 8.230 nan 0.000 0.434 13 S N -0.235 115.412 115.700 -0.088 0.000 2.359 13 S HA -0.356 4.114 4.470 -0.000 0.000 0.222 13 S C 1.975 176.533 174.600 -0.071 0.000 1.038 13 S CA 1.678 59.839 58.200 -0.065 0.000 1.051 13 S CB -1.562 61.621 63.200 -0.028 0.000 0.944 13 S HN 0.524 nan 8.310 nan 0.000 0.433 14 F N 3.613 123.462 119.950 -0.168 0.000 2.167 14 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 14 F C 2.228 177.768 175.800 -0.433 0.000 1.066 14 F CA 1.304 59.166 58.000 -0.229 0.000 1.285 14 F CB -1.064 37.829 39.000 -0.179 0.000 1.032 14 F HN 0.307 nan 8.300 nan 0.000 0.495 15 G N 0.411 108.941 108.800 -0.451 0.000 2.394 15 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 15 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 15 G C 1.521 176.090 174.900 -0.551 0.000 1.176 15 G CA 0.650 45.365 45.100 -0.640 0.000 0.786 15 G HN 0.319 nan 8.290 nan 0.000 0.533 16 L N 1.385 122.433 121.223 -0.291 0.000 2.351 16 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 16 L C 2.715 179.510 176.870 -0.124 0.000 1.127 16 L CA 0.896 55.642 54.840 -0.158 0.000 0.786 16 L CB -0.938 41.060 42.059 -0.101 0.000 0.914 16 L HN 0.214 nan 8.230 nan 0.000 0.443 17 I N -1.303 119.114 120.570 -0.255 0.000 2.361 17 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 17 I C 2.517 178.782 176.117 0.247 0.000 1.133 17 I CA 1.407 62.650 61.300 -0.095 0.000 1.413 17 I CB -1.268 36.593 38.000 -0.233 0.000 1.073 17 I HN 0.187 nan 8.210 nan 0.000 0.424 18 F N 0.271 120.220 119.950 -0.002 0.000 2.220 18 F HA -0.052 4.475 4.527 -0.000 0.000 0.290 18 F C 2.632 178.489 175.800 0.095 0.000 1.080 18 F CA 0.151 58.257 58.000 0.178 0.000 1.318 18 F CB -0.615 38.435 39.000 0.083 0.000 1.063 18 F HN -0.223 nan 8.300 nan 0.000 0.498 19 V N 1.097 121.119 119.914 0.179 0.000 2.257 19 V HA -0.404 3.716 4.120 -0.000 0.000 0.257 19 V C 2.489 178.633 176.094 0.084 0.000 1.077 19 V CA 2.358 64.705 62.300 0.078 0.000 1.063 19 V CB -1.466 30.361 31.823 0.006 0.000 0.664 19 V HN 0.563 nan 8.190 nan 0.000 0.450 20 G N -2.564 106.303 108.800 0.110 0.000 2.408 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.213 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.213 20 G C 1.201 176.202 174.900 0.168 0.000 1.177 20 G CA 0.619 45.782 45.100 0.106 0.000 0.802 20 G HN 0.574 nan 8.290 nan 0.000 0.533 21 W N 2.424 123.744 121.300 0.033 0.000 2.274 21 W HA -0.180 4.481 4.660 0.000 0.000 0.314 21 W C 2.184 178.707 176.519 0.006 0.000 1.254 21 W CA 2.058 59.417 57.345 0.024 0.000 1.265 21 W CB -0.748 28.738 29.460 0.043 0.000 1.141 21 W HN 0.139 nan 8.180 nan 0.000 0.505 22 G N 0.756 109.474 108.800 -0.137 0.000 2.701 22 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 22 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 22 G C 1.654 176.444 174.900 -0.182 0.000 1.297 22 G CA 2.186 47.093 45.100 -0.322 0.000 0.807 22 G HN 0.376 nan 8.290 nan 0.000 0.608 23 L N 1.098 122.275 121.223 -0.076 0.000 2.058 23 L HA -0.236 4.104 4.340 -0.000 0.000 0.226 23 L C 3.184 180.035 176.870 -0.032 0.000 1.089 23 L CA 1.688 56.502 54.840 -0.043 0.000 0.799 23 L CB -1.451 40.603 42.059 -0.009 0.000 0.900 23 L HN 0.380 nan 8.230 nan 0.000 0.442 24 G N -0.020 108.784 108.800 0.006 0.000 2.606 24 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 24 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 24 G C 1.482 176.383 174.900 0.001 0.000 1.152 24 G CA 1.628 46.750 45.100 0.036 0.000 0.765 24 G HN 0.296 nan 8.290 nan 0.000 0.595 25 V N 0.766 120.644 119.914 -0.060 0.000 2.346 25 V HA -0.007 4.113 4.120 -0.000 0.000 0.244 25 V C 2.643 178.691 176.094 -0.077 0.000 1.037 25 V CA 1.363 63.612 62.300 -0.085 0.000 1.029 25 V CB -0.615 31.091 31.823 -0.195 0.000 0.663 25 V HN 0.390 nan 8.190 nan 0.000 0.454 26 L N 0.062 121.229 121.223 -0.093 0.000 2.081 26 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 26 L C 2.172 179.015 176.870 -0.044 0.000 1.080 26 L CA 1.551 56.347 54.840 -0.072 0.000 0.754 26 L CB -0.179 41.837 42.059 -0.071 0.000 0.893 26 L HN 0.264 nan 8.230 nan 0.000 0.433 27 L N -0.480 120.724 121.223 -0.032 0.000 2.456 27 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 27 L C 2.145 179.005 176.870 -0.016 0.000 1.148 27 L CA 1.232 56.061 54.840 -0.018 0.000 0.825 27 L CB -1.256 40.798 42.059 -0.007 0.000 0.937 27 L HN 0.333 nan 8.230 nan 0.000 0.450 28 L N -0.581 120.629 121.223 -0.021 0.000 2.127 28 L HA -0.054 4.286 4.340 -0.000 0.000 0.203 28 L C 2.024 178.882 176.870 -0.020 0.000 1.080 28 L CA 0.458 55.288 54.840 -0.017 0.000 0.768 28 L CB -0.351 41.698 42.059 -0.016 0.000 0.924 28 L HN 0.192 nan 8.230 nan 0.000 0.444 29 K N 1.033 121.416 120.400 -0.028 0.000 2.720 29 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 29 K C 1.081 177.669 176.600 -0.021 0.000 1.000 29 K CA 0.455 56.726 56.287 -0.027 0.000 1.067 29 K CB 0.006 32.486 32.500 -0.034 0.000 0.861 29 K HN 0.403 nan 8.250 nan 0.000 0.492 30 I N -0.620 119.940 120.570 -0.017 0.000 4.530 30 I HA -0.071 4.099 4.170 -0.000 0.000 0.318 30 I C 0.693 176.805 176.117 -0.009 0.000 1.257 30 I CA -0.132 61.161 61.300 -0.013 0.000 1.301 30 I CB 0.578 38.570 38.000 -0.013 0.000 1.297 30 I HN 0.081 nan 8.210 nan 0.000 0.451 31 Q N 1.033 120.829 119.800 -0.008 0.000 2.110 31 Q HA 0.469 4.809 4.340 -0.000 0.000 0.232 31 Q C 0.479 176.477 176.000 -0.004 0.000 0.810 31 Q CA -0.115 55.685 55.803 -0.005 0.000 1.083 31 Q CB 0.824 29.560 28.738 -0.003 0.000 1.193 31 Q HN 0.253 nan 8.270 nan 0.000 0.471 32 G N -0.543 108.254 108.800 -0.005 0.000 2.919 32 G HA2 0.179 4.139 3.960 -0.000 0.000 0.225 32 G HA3 0.179 4.139 3.960 -0.000 0.000 0.225 32 G C 0.001 174.900 174.900 -0.002 0.000 1.117 32 G CA -0.096 45.002 45.100 -0.003 0.000 1.033 32 G HN 0.744 nan 8.290 nan 0.000 0.532 33 A N -0.022 122.796 122.820 -0.003 0.000 3.596 33 A HA 0.961 5.281 4.320 -0.000 0.000 0.189 33 A C 0.469 178.052 177.584 -0.002 0.000 1.478 33 A CA 0.196 52.233 52.037 -0.000 0.000 1.680 33 A CB 0.426 19.425 19.000 -0.001 0.000 1.562 33 A HN 0.500 nan 8.150 nan 0.000 0.575 34 E N -0.197 120.001 120.200 -0.003 0.000 2.227 34 E HA 0.476 4.825 4.350 -0.000 0.000 0.268 34 E C 0.089 176.682 176.600 -0.011 0.000 0.990 34 E CA -0.554 55.844 56.400 -0.004 0.000 0.856 34 E CB 1.172 30.872 29.700 0.000 0.000 1.159 34 E HN 0.376 nan 8.360 nan 0.000 0.401 35 K N 1.025 121.419 120.400 -0.011 0.000 1.986 35 K HA 0.070 4.390 4.320 -0.000 0.000 0.216 35 K C 0.170 176.756 176.600 -0.022 0.000 1.012 35 K CA 1.068 57.346 56.287 -0.015 0.000 1.025 35 K CB 0.056 32.549 32.500 -0.012 0.000 0.975 35 K HN 0.403 nan 8.250 nan 0.000 0.453 36 E N 0.000 120.187 120.200 -0.022 0.000 0.000 36 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 36 E CA 0.000 56.382 56.400 -0.030 0.000 0.000 36 E CB 0.000 29.681 29.700 -0.031 0.000 0.000 36 E HN 0.000 nan 8.360 nan 0.000 0.000