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 1ql2_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 V N -0.540 119.374 119.914 0.000 0.000 3.422 2 V HA 0.659 4.776 4.120 -0.004 0.000 0.309 2 V C -1.732 174.362 176.094 0.000 0.000 1.890 2 V CA -0.688 61.612 62.300 0.000 0.000 0.948 2 V CB 1.403 33.226 31.823 0.000 0.000 0.993 2 V HN 1.025 nan 8.190 nan 0.000 0.482 3 I N 2.576 123.146 120.570 0.000 0.000 2.611 3 I HA 0.365 4.533 4.170 -0.004 0.000 0.287 3 I C -1.379 174.738 176.117 0.000 0.000 1.184 3 I CA -0.274 61.026 61.300 0.000 0.000 1.054 3 I CB 1.773 39.773 38.000 0.000 0.000 1.257 3 I HN 0.644 nan 8.210 nan 0.000 0.435 4 D N 5.709 126.109 120.400 0.000 0.000 2.498 4 D HA 0.088 4.726 4.640 -0.004 0.000 0.229 4 D C 0.467 176.767 176.300 0.000 0.000 1.188 4 D CA 0.203 54.203 54.000 0.000 0.000 1.028 4 D CB 0.483 41.283 40.800 0.000 0.000 1.087 4 D HN 0.364 nan 8.370 nan 0.000 0.510 5 T N 0.539 115.093 114.554 0.000 0.000 3.256 5 T HA 0.081 4.429 4.350 -0.004 0.000 0.237 5 T C 1.616 176.316 174.700 0.001 0.000 0.908 5 T CA -0.262 61.839 62.100 0.000 0.000 0.966 5 T CB 0.251 69.119 68.868 0.001 0.000 1.134 5 T HN 0.105 nan 8.240 nan 0.000 0.573 6 S N 1.916 117.617 115.700 0.001 0.000 2.336 6 S HA 0.002 4.470 4.470 -0.004 0.000 0.216 6 S C 2.533 177.133 174.600 0.001 0.000 1.032 6 S CA 0.781 58.981 58.200 0.001 0.000 0.973 6 S CB -0.296 62.904 63.200 0.001 0.000 0.888 6 S HN 0.684 nan 8.310 nan 0.000 0.455 7 A N 1.115 123.935 122.820 0.001 0.000 1.968 7 A HA 0.075 4.392 4.320 -0.004 0.000 0.217 7 A C 2.205 179.790 177.584 0.001 0.000 1.169 7 A CA 0.921 52.958 52.037 0.001 0.000 0.638 7 A CB -0.688 18.313 19.000 0.001 0.000 0.812 7 A HN 0.328 nan 8.150 nan 0.000 0.446 8 V N 0.141 120.056 119.914 0.001 0.000 2.759 8 V HA -0.221 3.896 4.120 -0.004 0.000 0.256 8 V C 2.230 178.325 176.094 0.001 0.000 1.080 8 V CA 1.948 64.248 62.300 0.001 0.000 1.101 8 V CB -0.809 31.015 31.823 0.001 0.000 0.698 8 V HN 0.601 nan 8.190 nan 0.000 0.477 9 E N 1.096 121.296 120.200 0.001 0.000 2.015 9 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 9 E C 2.414 179.015 176.600 0.002 0.000 0.991 9 E CA 1.769 58.170 56.400 0.001 0.000 0.802 9 E CB -0.252 29.449 29.700 0.001 0.000 0.759 9 E HN 0.739 nan 8.360 nan 0.000 0.447 10 S N 0.938 116.639 115.700 0.002 0.000 2.419 10 S HA -0.067 4.401 4.470 -0.004 0.000 0.233 10 S C 2.172 176.774 174.600 0.002 0.000 1.016 10 S CA 0.774 58.975 58.200 0.002 0.000 0.974 10 S CB -0.153 63.048 63.200 0.002 0.000 0.786 10 S HN 0.295 nan 8.310 nan 0.000 0.492 11 A N 2.265 125.086 122.820 0.002 0.000 1.940 11 A HA 0.024 4.341 4.320 -0.004 0.000 0.219 11 A C 2.139 179.725 177.584 0.002 0.000 1.176 11 A CA 1.487 53.525 52.037 0.002 0.000 0.631 11 A CB -0.870 18.131 19.000 0.001 0.000 0.814 11 A HN 0.610 nan 8.150 nan 0.000 0.446 12 I N -0.320 120.252 120.570 0.002 0.000 2.454 12 I HA -0.195 3.973 4.170 -0.004 0.000 0.254 12 I C 2.250 178.369 176.117 0.004 0.000 1.156 12 I CA 1.562 62.864 61.300 0.003 0.000 1.433 12 I CB -0.588 37.413 38.000 0.002 0.000 1.082 12 I HN 0.241 nan 8.210 nan 0.000 0.432 13 T N 0.013 114.569 114.554 0.004 0.000 2.915 13 T HA -0.130 4.218 4.350 -0.004 0.000 0.269 13 T C 1.392 176.096 174.700 0.006 0.000 1.071 13 T CA 1.153 63.256 62.100 0.005 0.000 1.132 13 T CB -0.286 68.585 68.868 0.004 0.000 0.878 13 T HN 0.321 nan 8.240 nan 0.000 0.479 14 D N 1.440 121.843 120.400 0.005 0.000 2.106 14 D HA -0.077 4.560 4.640 -0.004 0.000 0.191 14 D C 2.412 178.715 176.300 0.006 0.000 0.997 14 D CA 1.485 55.489 54.000 0.005 0.000 0.834 14 D CB -0.873 39.929 40.800 0.004 0.000 0.956 14 D HN 0.488 nan 8.370 nan 0.000 0.448 15 G N 0.409 109.213 108.800 0.005 0.000 2.408 15 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.217 15 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.217 15 G C 1.529 176.434 174.900 0.008 0.000 1.150 15 G CA 0.463 45.567 45.100 0.006 0.000 0.776 15 G HN 0.275 nan 8.290 nan 0.000 0.542 16 Q N 0.066 119.871 119.800 0.008 0.000 2.096 16 Q HA -0.142 4.196 4.340 -0.004 0.000 0.208 16 Q C 2.833 178.841 176.000 0.014 0.000 0.993 16 Q CA 1.348 57.157 55.803 0.010 0.000 0.862 16 Q CB -0.516 28.227 28.738 0.008 0.000 0.915 16 Q HN 0.473 nan 8.270 nan 0.000 0.416 17 G N 1.273 110.082 108.800 0.014 0.000 2.440 17 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.218 17 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.218 17 G C 0.985 175.901 174.900 0.027 0.000 1.154 17 G CA 1.172 46.283 45.100 0.019 0.000 0.767 17 G HN 0.322 nan 8.290 nan 0.000 0.552 18 D N 0.320 120.734 120.400 0.023 0.000 2.178 18 D HA -0.079 4.558 4.640 -0.004 0.000 0.202 18 D C 2.579 178.898 176.300 0.031 0.000 0.974 18 D CA 0.699 54.715 54.000 0.027 0.000 0.841 18 D CB -0.099 40.709 40.800 0.014 0.000 0.953 18 D HN 0.197 nan 8.370 nan 0.000 0.478 19 M N 0.948 120.562 119.600 0.024 0.000 2.117 19 M HA -0.113 4.364 4.480 -0.004 0.000 0.262 19 M C 2.010 178.328 176.300 0.030 0.000 1.065 19 M CA 1.270 56.584 55.300 0.023 0.000 1.114 19 M CB -0.726 31.884 32.600 0.015 0.000 1.361 19 M HN -0.014 nan 8.290 nan 0.000 0.408 20 K N 0.117 120.534 120.400 0.029 0.000 2.057 20 K HA -0.015 4.302 4.320 -0.004 0.000 0.206 20 K C 2.195 178.823 176.600 0.046 0.000 1.050 20 K CA 1.368 57.672 56.287 0.028 0.000 0.935 20 K CB -0.288 32.224 32.500 0.020 0.000 0.715 20 K HN 0.268 nan 8.250 nan 0.000 0.439 21 A N 1.915 124.775 122.820 0.067 0.000 1.858 21 A HA -0.155 4.162 4.320 -0.004 0.000 0.216 21 A C 2.186 179.899 177.584 0.215 0.000 1.190 21 A CA 1.369 53.482 52.037 0.127 0.000 0.617 21 A CB -0.710 18.365 19.000 0.125 0.000 0.827 21 A HN 0.173 nan 8.150 nan 0.000 0.443 22 I N -0.144 120.519 120.570 0.154 0.000 2.208 22 I HA -0.227 3.940 4.170 -0.004 0.000 0.245 22 I C 2.709 178.932 176.117 0.177 0.000 1.097 22 I CA 1.054 62.454 61.300 0.167 0.000 1.363 22 I CB -0.865 37.176 38.000 0.068 0.000 1.051 22 I HN 0.410 nan 8.210 nan 0.000 0.413 23 G N 0.988 109.848 108.800 0.101 0.000 2.513 23 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.219 23 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.219 23 G C 1.734 176.662 174.900 0.046 0.000 1.160 23 G CA 1.030 46.167 45.100 0.061 0.000 0.767 23 G HN 0.503 nan 8.290 nan 0.000 0.571 24 G N -0.163 108.642 108.800 0.009 0.000 2.469 24 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.219 24 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.219 24 G C 1.628 176.438 174.900 -0.150 0.000 1.150 24 G CA 1.149 46.181 45.100 -0.112 0.000 0.763 24 G HN 0.499 nan 8.290 nan 0.000 0.561 25 Y N 0.432 120.731 120.300 -0.003 0.000 2.220 25 Y HA 0.004 4.551 4.550 -0.005 0.000 0.291 25 Y C 2.859 178.756 175.900 -0.003 0.000 1.129 25 Y CA 0.496 58.595 58.100 -0.003 0.000 1.161 25 Y CB -0.108 38.350 38.460 -0.002 0.000 0.997 25 Y HN 0.063 nan 8.280 nan 0.000 0.522 26 I N -0.744 119.917 120.570 0.152 0.000 2.142 26 I HA -0.236 3.931 4.170 -0.004 0.000 0.240 26 I C 2.258 178.399 176.117 0.040 0.000 1.078 26 I CA 1.256 62.603 61.300 0.079 0.000 1.343 26 I CB -1.482 36.553 38.000 0.058 0.000 1.046 26 I HN 0.065 nan 8.210 nan 0.000 0.405 27 V N 1.507 121.434 119.914 0.022 0.000 2.594 27 V HA -0.182 3.935 4.120 -0.004 0.000 0.253 27 V C 2.665 178.752 176.094 -0.011 0.000 1.069 27 V CA 1.838 64.137 62.300 -0.001 0.000 1.082 27 V CB -1.473 30.342 31.823 -0.013 0.000 0.680 27 V HN 0.540 nan 8.190 nan 0.000 0.469 28 G N -0.433 108.356 108.800 -0.017 0.000 2.408 28 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.217 28 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.217 28 G C 1.722 176.623 174.900 0.002 0.000 1.150 28 G CA 0.977 46.063 45.100 -0.023 0.000 0.776 28 G HN 0.601 nan 8.290 nan 0.000 0.542 29 A N 0.536 123.368 122.820 0.020 0.000 1.872 29 A HA 0.177 4.494 4.320 -0.004 0.000 0.214 29 A C 2.284 179.873 177.584 0.007 0.000 1.187 29 A CA 1.131 53.181 52.037 0.020 0.000 0.614 29 A CB -0.398 18.621 19.000 0.031 0.000 0.826 29 A HN 0.238 nan 8.150 nan 0.000 0.442 30 L N 0.010 121.236 121.223 0.004 0.000 2.081 30 L HA -0.185 4.153 4.340 -0.004 0.000 0.212 30 L C 2.544 179.408 176.870 -0.009 0.000 1.080 30 L CA 1.352 56.189 54.840 -0.004 0.000 0.754 30 L CB -1.227 40.829 42.059 -0.005 0.000 0.893 30 L HN 0.205 nan 8.230 nan 0.000 0.433 31 V N -0.450 119.459 119.914 -0.008 0.000 2.453 31 V HA -0.318 3.799 4.120 -0.004 0.000 0.252 31 V C 2.424 178.514 176.094 -0.007 0.000 1.068 31 V CA 1.593 63.888 62.300 -0.009 0.000 1.070 31 V CB -0.473 31.343 31.823 -0.011 0.000 0.664 31 V HN 0.290 nan 8.190 nan 0.000 0.461 32 I N -0.680 119.887 120.570 -0.005 0.000 2.286 32 I HA -0.206 3.961 4.170 -0.004 0.000 0.248 32 I C 2.156 178.267 176.117 -0.010 0.000 1.115 32 I CA 1.374 62.673 61.300 -0.002 0.000 1.392 32 I CB -0.510 37.491 38.000 0.002 0.000 1.065 32 I HN 0.187 nan 8.210 nan 0.000 0.418 33 L N 0.031 121.243 121.223 -0.019 0.000 2.131 33 L HA -0.180 4.157 4.340 -0.004 0.000 0.210 33 L C 2.561 179.409 176.870 -0.037 0.000 1.092 33 L CA 1.994 56.812 54.840 -0.038 0.000 0.759 33 L CB -1.790 40.244 42.059 -0.041 0.000 0.903 33 L HN 0.301 nan 8.230 nan 0.000 0.435 34 A N -0.892 121.915 122.820 -0.022 0.000 2.016 34 A HA 0.011 4.329 4.320 -0.004 0.000 0.217 34 A C 2.360 179.940 177.584 -0.006 0.000 1.162 34 A CA 0.831 52.858 52.037 -0.016 0.000 0.662 34 A CB -0.189 18.804 19.000 -0.012 0.000 0.812 34 A HN 0.204 nan 8.150 nan 0.000 0.450 35 V N -0.445 119.468 119.914 -0.001 0.000 2.300 35 V HA -0.071 4.047 4.120 -0.004 0.000 0.241 35 V C 3.017 179.124 176.094 0.022 0.000 1.034 35 V CA 1.561 63.866 62.300 0.010 0.000 1.021 35 V CB -1.241 30.588 31.823 0.010 0.000 0.662 35 V HN 0.517 nan 8.190 nan 0.000 0.458 36 A N 0.868 123.700 122.820 0.020 0.000 1.883 36 A HA -0.153 4.164 4.320 -0.004 0.000 0.217 36 A C 2.385 180.004 177.584 0.059 0.000 1.186 36 A CA 2.229 54.292 52.037 0.044 0.000 0.624 36 A CB -1.402 17.614 19.000 0.027 0.000 0.822 36 A HN 0.554 nan 8.150 nan 0.000 0.444 37 G N -0.378 108.415 108.800 -0.012 0.000 2.442 37 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.219 37 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.219 37 G C 1.474 176.409 174.900 0.058 0.000 1.141 37 G CA 1.091 46.161 45.100 -0.050 0.000 0.763 37 G HN 0.459 nan 8.290 nan 0.000 0.554 38 L N -0.112 121.139 121.223 0.047 0.000 2.341 38 L HA 0.231 4.569 4.340 -0.004 0.000 0.214 38 L C 2.575 179.487 176.870 0.070 0.000 1.115 38 L CA 0.177 55.049 54.840 0.053 0.000 0.820 38 L CB -0.142 41.934 42.059 0.028 0.000 0.944 38 L HN 0.197 nan 8.230 nan 0.000 0.452 39 I N -1.522 119.097 120.570 0.082 0.000 2.716 39 I HA -0.240 3.928 4.170 -0.004 0.000 0.259 39 I C 2.419 178.600 176.117 0.108 0.000 1.172 39 I CA 0.816 62.162 61.300 0.077 0.000 1.478 39 I CB -0.126 37.911 38.000 0.061 0.000 1.104 39 I HN 0.158 nan 8.210 nan 0.000 0.439 40 Y N 1.485 121.786 120.300 0.001 0.000 2.165 40 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 40 Y C 2.749 178.650 175.900 0.001 0.000 1.155 40 Y CA 1.984 60.085 58.100 0.001 0.000 1.164 40 Y CB 0.033 38.494 38.460 0.001 0.000 0.978 40 Y HN 0.031 nan 8.280 nan 0.000 0.513 41 S N -0.442 115.371 115.700 0.188 0.000 2.406 41 S HA -0.145 4.322 4.470 -0.004 0.000 0.224 41 S C 1.905 176.532 174.600 0.044 0.000 1.030 41 S CA 1.001 59.259 58.200 0.098 0.000 0.958 41 S CB -0.344 62.914 63.200 0.096 0.000 0.811 41 S HN 0.498 nan 8.310 nan 0.000 0.489 42 M N 1.965 121.593 119.600 0.047 0.000 2.088 42 M HA -0.098 4.379 4.480 -0.004 0.000 0.256 42 M C 1.680 177.984 176.300 0.007 0.000 1.071 42 M CA 1.713 57.028 55.300 0.025 0.000 1.097 42 M CB -0.631 31.985 32.600 0.027 0.000 1.315 42 M HN 0.240 nan 8.290 nan 0.000 0.406 43 L N -0.414 120.807 121.223 -0.003 0.000 2.265 43 L HA -0.189 4.149 4.340 -0.004 0.000 0.215 43 L C 2.525 179.374 176.870 -0.034 0.000 1.117 43 L CA 1.276 56.102 54.840 -0.023 0.000 0.782 43 L CB -0.640 41.397 42.059 -0.036 0.000 0.914 43 L HN 0.461 nan 8.230 nan 0.000 0.441 44 R N -0.509 119.969 120.500 -0.037 0.000 2.090 44 R HA -0.083 4.254 4.340 -0.004 0.000 0.219 44 R C 2.088 178.379 176.300 -0.015 0.000 1.100 44 R CA 0.626 56.706 56.100 -0.034 0.000 0.991 44 R CB -0.291 29.982 30.300 -0.045 0.000 0.893 44 R HN 0.012 nan 8.270 nan 0.000 0.443 45 K N 1.475 121.873 120.400 -0.004 0.000 2.021 45 K HA 0.151 4.469 4.320 -0.004 0.000 0.205 45 K C 0.846 177.447 176.600 0.001 0.000 1.047 45 K CA 1.168 57.456 56.287 0.002 0.000 0.943 45 K CB -0.169 32.337 32.500 0.010 0.000 0.725 45 K HN 0.291 nan 8.250 nan 0.000 0.439 46 A N 0.000 122.821 122.820 0.001 0.000 2.254 46 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 46 A CA 0.000 52.038 52.037 0.001 0.000 0.836 46 A CB 0.000 19.002 19.000 0.004 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486