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 1xme_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 1.264 121.463 120.200 -0.003 0.000 2.269 3 E HA 0.349 4.699 4.350 -0.000 0.000 0.243 3 E C -1.651 174.947 176.600 -0.003 0.000 1.114 3 E CA -0.703 55.695 56.400 -0.003 0.000 0.896 3 E CB 1.060 30.759 29.700 -0.003 0.000 1.811 3 E HN 0.147 nan 8.360 nan 0.000 0.472 4 K N 0.997 121.395 120.400 -0.004 0.000 2.578 4 K HA -0.005 4.315 4.320 -0.000 0.000 0.279 4 K C -1.957 174.641 176.600 -0.004 0.000 0.983 4 K CA -0.309 55.975 56.287 -0.004 0.000 1.078 4 K CB 0.061 32.559 32.500 -0.004 0.000 0.852 4 K HN 0.121 nan 8.250 nan 0.000 0.490 5 P HA 0.100 nan 4.420 nan 0.000 0.244 5 P C -0.595 176.702 177.300 -0.004 0.000 1.769 5 P CA -0.150 62.947 63.100 -0.005 0.000 1.102 5 P CB 0.557 32.254 31.700 -0.006 0.000 1.937 6 K N 1.016 121.414 120.400 -0.003 0.000 2.057 6 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 6 K C 2.245 178.844 176.600 -0.003 0.000 1.049 6 K CA 1.636 57.921 56.287 -0.003 0.000 0.931 6 K CB -0.582 31.917 32.500 -0.002 0.000 0.714 6 K HN 0.380 nan 8.250 nan 0.000 0.440 7 G N 1.288 110.086 108.800 -0.002 0.000 2.421 7 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 7 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 7 G C 1.661 176.559 174.900 -0.003 0.000 1.171 7 G CA 1.014 46.113 45.100 -0.002 0.000 0.775 7 G HN 0.356 nan 8.290 nan 0.000 0.543 8 A N 0.664 123.481 122.820 -0.005 0.000 1.883 8 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 8 A C 2.462 180.042 177.584 -0.007 0.000 1.186 8 A CA 1.452 53.485 52.037 -0.006 0.000 0.624 8 A CB -0.553 18.443 19.000 -0.007 0.000 0.822 8 A HN 0.350 nan 8.150 nan 0.000 0.444 9 L N -0.823 120.396 121.223 -0.007 0.000 2.079 9 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 9 L C 3.092 179.958 176.870 -0.006 0.000 1.081 9 L CA 1.057 55.893 54.840 -0.007 0.000 0.752 9 L CB -0.524 41.531 42.059 -0.006 0.000 0.896 9 L HN 0.478 nan 8.230 nan 0.000 0.433 10 A N -0.426 122.392 122.820 -0.004 0.000 1.877 10 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 10 A C 2.326 179.909 177.584 -0.002 0.000 1.186 10 A CA 1.769 53.805 52.037 -0.001 0.000 0.620 10 A CB -0.824 18.176 19.000 0.000 0.000 0.822 10 A HN 0.177 nan 8.150 nan 0.000 0.443 11 V N 1.074 120.986 119.914 -0.003 0.000 2.287 11 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 11 V C 2.499 178.588 176.094 -0.008 0.000 1.053 11 V CA 2.142 64.439 62.300 -0.005 0.000 1.027 11 V CB -0.942 30.878 31.823 -0.006 0.000 0.646 11 V HN 0.773 nan 8.190 nan 0.000 0.447 12 I N -2.266 118.297 120.570 -0.010 0.000 3.001 12 I HA -0.089 4.081 4.170 -0.000 0.000 0.268 12 I C 2.186 178.295 176.117 -0.012 0.000 1.267 12 I CA 1.127 62.419 61.300 -0.014 0.000 1.472 12 I CB -0.330 37.659 38.000 -0.017 0.000 1.089 12 I HN 0.209 nan 8.210 nan 0.000 0.468 13 L N 1.039 122.258 121.223 -0.007 0.000 2.095 13 L HA -0.026 4.314 4.340 -0.000 0.000 0.204 13 L C 2.534 179.406 176.870 0.002 0.000 1.080 13 L CA 1.619 56.458 54.840 -0.003 0.000 0.759 13 L CB -0.419 41.640 42.059 -0.001 0.000 0.914 13 L HN 0.200 nan 8.230 nan 0.000 0.439 14 V N 0.295 120.211 119.914 0.004 0.000 2.358 14 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 14 V C 2.626 178.724 176.094 0.007 0.000 1.047 14 V CA 1.495 63.801 62.300 0.011 0.000 1.035 14 V CB -0.618 31.212 31.823 0.010 0.000 0.658 14 V HN 0.423 nan 8.190 nan 0.000 0.452 15 L N 0.153 121.371 121.223 -0.007 0.000 2.042 15 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 15 L C 2.407 179.266 176.870 -0.018 0.000 1.076 15 L CA 2.554 57.381 54.840 -0.021 0.000 0.749 15 L CB -1.099 40.943 42.059 -0.029 0.000 0.893 15 L HN 0.333 nan 8.230 nan 0.000 0.432 16 T N -0.048 114.498 114.554 -0.013 0.000 2.708 16 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 16 T C 1.971 176.677 174.700 0.010 0.000 1.037 16 T CA 1.866 63.959 62.100 -0.013 0.000 1.146 16 T CB -0.332 68.526 68.868 -0.017 0.000 0.865 16 T HN 0.310 nan 8.240 nan 0.000 0.435 17 L N 0.654 121.891 121.223 0.023 0.000 2.046 17 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 17 L C 2.916 179.837 176.870 0.085 0.000 1.077 17 L CA 1.198 56.066 54.840 0.047 0.000 0.747 17 L CB -1.002 41.083 42.059 0.043 0.000 0.896 17 L HN 0.294 nan 8.230 nan 0.000 0.432 18 T N 0.151 114.752 114.554 0.078 0.000 2.746 18 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 18 T C 1.914 176.708 174.700 0.157 0.000 1.039 18 T CA 1.287 63.465 62.100 0.131 0.000 1.142 18 T CB -0.187 68.710 68.868 0.049 0.000 0.866 18 T HN 0.196 nan 8.240 nan 0.000 0.444 19 I N 0.600 121.204 120.570 0.056 0.000 2.226 19 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 19 I C 2.258 178.492 176.117 0.194 0.000 1.100 19 I CA 1.198 62.539 61.300 0.068 0.000 1.374 19 I CB -0.341 37.658 38.000 -0.002 0.000 1.057 19 I HN 0.214 nan 8.210 nan 0.000 0.413 20 L N -0.236 121.075 121.223 0.147 0.000 2.056 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 20 L C 2.559 179.572 176.870 0.239 0.000 1.078 20 L CA 0.949 55.891 54.840 0.170 0.000 0.749 20 L CB -0.468 41.646 42.059 0.092 0.000 0.901 20 L HN 0.075 nan 8.230 nan 0.000 0.433 21 V N -0.674 119.379 119.914 0.232 0.000 2.343 21 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 21 V C 2.262 178.497 176.094 0.235 0.000 1.051 21 V CA 1.838 64.262 62.300 0.206 0.000 1.036 21 V CB -0.564 31.367 31.823 0.179 0.000 0.654 21 V HN 0.191 nan 8.190 nan 0.000 0.451 22 F N -1.260 118.763 119.950 0.120 0.000 2.075 22 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 22 F C 2.174 178.062 175.800 0.146 0.000 1.113 22 F CA 1.997 60.066 58.000 0.114 0.000 1.218 22 F CB -0.699 38.367 39.000 0.111 0.000 0.984 22 F HN 0.154 nan 8.300 nan 0.000 0.472 23 W N 0.084 121.528 121.300 0.240 0.000 2.352 23 W HA -0.203 4.457 4.660 -0.000 0.000 0.322 23 W C 2.226 178.835 176.519 0.149 0.000 1.208 23 W CA 1.293 58.727 57.345 0.148 0.000 1.286 23 W CB -0.658 28.845 29.460 0.072 0.000 1.167 23 W HN -0.134 nan 8.180 nan 0.000 0.469 24 L N 0.663 122.159 121.223 0.454 0.000 2.042 24 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 24 L C 2.594 179.598 176.870 0.222 0.000 1.076 24 L CA 2.282 57.329 54.840 0.345 0.000 0.749 24 L CB -1.783 40.439 42.059 0.271 0.000 0.893 24 L HN 0.180 nan 8.230 nan 0.000 0.432 25 G N -1.444 107.446 108.800 0.149 0.000 2.446 25 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 25 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 25 G C 1.590 176.512 174.900 0.036 0.000 1.168 25 G CA 1.077 46.216 45.100 0.065 0.000 0.771 25 G HN 0.306 nan 8.290 nan 0.000 0.551 26 V N -0.544 119.371 119.914 0.002 0.000 2.951 26 V HA -0.024 4.096 4.120 -0.000 0.000 0.255 26 V C 2.141 178.213 176.094 -0.037 0.000 1.088 26 V CA 0.958 63.231 62.300 -0.044 0.000 1.109 26 V CB -0.481 31.287 31.823 -0.093 0.000 0.724 26 V HN 0.466 nan 8.190 nan 0.000 0.471 27 Y N 1.475 121.655 120.300 -0.200 0.000 2.293 27 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 27 Y C 2.302 178.296 175.900 0.157 0.000 1.137 27 Y CA 1.084 59.088 58.100 -0.160 0.000 1.202 27 Y CB -0.280 38.052 38.460 -0.213 0.000 0.990 27 Y HN 0.176 nan 8.280 nan 0.000 0.537 28 A N -0.730 122.209 122.820 0.198 0.000 1.855 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 28 A C 2.318 179.958 177.584 0.094 0.000 1.191 28 A CA 1.868 54.000 52.037 0.159 0.000 0.613 28 A CB -1.303 17.774 19.000 0.128 0.000 0.829 28 A HN 0.248 nan 8.150 nan 0.000 0.442 29 V N -0.726 119.218 119.914 0.051 0.000 2.324 29 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 29 V C 2.306 178.393 176.094 -0.012 0.000 1.060 29 V CA 2.285 64.592 62.300 0.012 0.000 1.042 29 V CB -1.077 30.745 31.823 -0.003 0.000 0.650 29 V HN 0.618 nan 8.190 nan 0.000 0.450 30 F N 0.568 120.407 119.950 -0.184 0.000 2.091 30 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 30 F C 2.005 177.600 175.800 -0.342 0.000 1.103 30 F CA 1.811 59.625 58.000 -0.310 0.000 1.228 30 F CB -0.516 38.190 39.000 -0.490 0.000 0.984 30 F HN 0.153 nan 8.300 nan 0.000 0.477 31 F N 0.343 120.107 119.950 -0.311 0.000 2.206 31 F HA 0.010 4.536 4.527 -0.000 0.000 0.298 31 F C 2.567 178.206 175.800 -0.268 0.000 1.090 31 F CA 1.123 58.906 58.000 -0.360 0.000 1.323 31 F CB -1.315 37.545 39.000 -0.232 0.000 1.028 31 F HN 0.065 nan 8.300 nan 0.000 0.492 32 A N 0.021 122.833 122.820 -0.014 0.000 1.972 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 32 A C 2.074 179.600 177.584 -0.096 0.000 1.169 32 A CA 1.377 53.392 52.037 -0.037 0.000 0.635 32 A CB -0.533 18.454 19.000 -0.021 0.000 0.810 32 A HN 0.354 nan 8.150 nan 0.000 0.446 33 R N -0.468 119.929 120.500 -0.172 0.000 2.388 33 R HA 0.182 4.522 4.340 -0.000 0.000 0.247 33 R C 1.011 177.145 176.300 -0.276 0.000 0.931 33 R CA 0.165 56.151 56.100 -0.189 0.000 1.082 33 R CB 0.279 30.477 30.300 -0.170 0.000 1.135 33 R HN 0.440 nan 8.270 nan 0.000 0.525 34 G N 0.000 108.596 108.800 -0.341 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 34 G CA 0.000 44.879 45.100 -0.369 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925