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 3ft7_1_A DATA FIRST_RESID 8 DATA SEQUENCE LNGIKLGVYI PQEWHDRLME IAKEKNLTLS DVCRLAIKEY LDNHD 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.869 176.870 -0.001 0.000 1.165 8 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 8 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 9 N N -1.381 117.319 118.700 -0.000 0.000 2.992 9 N HA 0.700 5.464 4.740 0.039 0.000 0.338 9 N C 0.393 175.903 175.510 0.001 0.000 1.376 9 N CA 0.578 53.628 53.050 0.001 0.000 0.778 9 N CB 0.946 39.433 38.487 0.001 0.000 1.232 9 N HN 1.008 nan 8.380 nan 0.000 0.581 10 G N 0.107 108.908 108.800 0.002 0.000 2.574 10 G HA2 -0.263 3.721 3.960 0.039 0.000 0.301 10 G HA3 -0.263 3.721 3.960 0.039 0.000 0.301 10 G C -0.465 174.437 174.900 0.003 0.000 1.166 10 G CA 0.513 45.615 45.100 0.003 0.000 0.971 10 G HN 0.552 nan 8.290 nan 0.000 0.542 11 I N 1.896 122.468 120.570 0.004 0.000 2.390 11 I HA 0.322 4.515 4.170 0.039 0.000 0.283 11 I C 0.560 176.679 176.117 0.004 0.000 1.016 11 I CA -0.559 60.743 61.300 0.005 0.000 1.151 11 I CB 1.544 39.548 38.000 0.006 0.000 1.293 11 I HN 0.614 nan 8.210 nan 0.000 0.458 12 K N 6.775 127.177 120.400 0.003 0.000 2.380 12 K HA 0.407 4.751 4.320 0.039 0.000 0.267 12 K C -1.165 175.437 176.600 0.003 0.000 0.990 12 K CA -0.045 56.243 56.287 0.002 0.000 0.946 12 K CB 0.859 33.360 32.500 0.001 0.000 0.937 12 K HN 0.551 nan 8.250 nan 0.000 0.491 13 L N 2.387 123.610 121.223 -0.000 0.000 2.341 13 L HA 0.413 4.777 4.340 0.039 0.000 0.278 13 L C 0.480 177.347 176.870 -0.005 0.000 1.005 13 L CA -0.723 54.118 54.840 0.001 0.000 0.818 13 L CB 2.129 44.188 42.059 -0.000 0.000 1.259 13 L HN 0.961 nan 8.230 nan 0.000 0.418 14 G N 2.809 111.613 108.800 0.007 0.000 4.644 14 G HA2 0.394 4.377 3.960 0.039 0.000 0.307 14 G HA3 0.394 4.377 3.960 0.039 0.000 0.307 14 G C -0.250 174.670 174.900 0.033 0.000 1.331 14 G CA -0.096 45.007 45.100 0.004 0.000 1.059 14 G HN 0.276 nan 8.290 nan 0.000 0.590 15 V N 0.771 120.693 119.914 0.013 0.000 2.686 15 V HA 0.284 4.427 4.120 0.039 0.000 0.295 15 V C -0.281 175.822 176.094 0.015 0.000 1.055 15 V CA -0.431 61.905 62.300 0.061 0.000 1.050 15 V CB 0.445 32.296 31.823 0.047 0.000 0.984 15 V HN 0.404 nan 8.190 nan 0.000 0.482 16 Y N 4.712 125.003 120.300 -0.015 0.000 2.323 16 Y HA 0.708 5.281 4.550 0.038 0.000 0.331 16 Y C 0.407 176.276 175.900 -0.052 0.000 1.092 16 Y CA -0.584 57.497 58.100 -0.031 0.000 1.150 16 Y CB 1.523 39.952 38.460 -0.051 0.000 1.200 16 Y HN 0.595 nan 8.280 nan 0.000 0.472 17 I N 0.054 120.658 120.570 0.057 0.000 3.145 17 I HA 0.697 4.891 4.170 0.039 0.000 0.313 17 I C -2.875 173.158 176.117 -0.140 0.000 1.122 17 I CA -3.077 58.196 61.300 -0.045 0.000 0.987 17 I CB 1.361 39.447 38.000 0.143 0.000 1.236 17 I HN 0.258 nan 8.210 nan 0.000 0.453 18 P HA 0.144 nan 4.420 nan 0.000 0.268 18 P C 0.079 177.336 177.300 -0.071 0.000 1.204 18 P CA -0.045 62.819 63.100 -0.394 0.000 0.768 18 P CB 0.762 31.868 31.700 -0.990 0.000 0.842 19 Q N 1.524 121.302 119.800 -0.038 0.000 2.112 19 Q HA -0.293 4.071 4.340 0.039 0.000 0.206 19 Q C 1.810 177.889 176.000 0.132 0.000 0.987 19 Q CA 1.941 57.759 55.803 0.024 0.000 0.858 19 Q CB -0.016 28.717 28.738 -0.009 0.000 0.905 19 Q HN 0.552 nan 8.270 nan 0.000 0.420 20 E N -0.456 119.834 120.200 0.149 0.000 2.072 20 E HA -0.192 4.181 4.350 0.039 0.000 0.191 20 E C 1.244 178.031 176.600 0.312 0.000 0.985 20 E CA 1.291 57.815 56.400 0.206 0.000 0.801 20 E CB -0.380 29.437 29.700 0.196 0.000 0.750 20 E HN 0.318 nan 8.360 nan 0.000 0.452 21 W N 1.004 122.339 121.300 0.058 0.000 2.292 21 W HA -0.221 4.485 4.660 0.077 0.000 0.330 21 W C 2.585 179.145 176.519 0.068 0.000 1.264 21 W CA 2.079 59.456 57.345 0.052 0.000 1.235 21 W CB -1.767 27.723 29.460 0.049 0.000 1.164 21 W HN 0.403 nan 8.180 nan 0.000 0.461 22 H N 0.116 119.345 119.070 0.265 0.000 2.273 22 H HA -0.281 4.299 4.556 0.040 0.000 0.284 22 H C 1.886 177.263 175.328 0.082 0.000 1.113 22 H CA 2.959 59.082 56.048 0.126 0.000 1.169 22 H CB -0.531 29.282 29.762 0.085 0.000 1.349 22 H HN 0.012 nan 8.280 nan 0.000 0.484 23 D N 0.058 120.601 120.400 0.238 0.000 2.126 23 D HA -0.172 4.491 4.640 0.039 0.000 0.190 23 D C 2.338 178.660 176.300 0.037 0.000 1.001 23 D CA 1.418 55.492 54.000 0.123 0.000 0.841 23 D CB -0.438 40.439 40.800 0.129 0.000 0.949 23 D HN 0.431 nan 8.370 nan 0.000 0.446 24 R N -0.094 120.437 120.500 0.052 0.000 2.193 24 R HA -0.007 4.357 4.340 0.039 0.000 0.229 24 R C 2.404 178.681 176.300 -0.039 0.000 1.110 24 R CA 0.361 56.462 56.100 0.002 0.000 0.988 24 R CB -0.225 30.067 30.300 -0.013 0.000 0.871 24 R HN 0.276 nan 8.270 nan 0.000 0.458 25 L N -0.669 120.525 121.223 -0.050 0.000 2.209 25 L HA -0.084 4.280 4.340 0.039 0.000 0.207 25 L C 2.291 179.090 176.870 -0.118 0.000 1.094 25 L CA 0.544 55.330 54.840 -0.089 0.000 0.790 25 L CB -0.095 41.909 42.059 -0.092 0.000 0.932 25 L HN 0.119 nan 8.230 nan 0.000 0.447 26 M N -0.517 118.993 119.600 -0.149 0.000 2.254 26 M HA -0.120 4.384 4.480 0.039 0.000 0.265 26 M C 2.088 178.350 176.300 -0.064 0.000 1.066 26 M CA 1.575 56.794 55.300 -0.133 0.000 1.123 26 M CB -0.107 32.406 32.600 -0.146 0.000 1.388 26 M HN 0.098 nan 8.290 nan 0.000 0.425 27 E N -0.316 119.858 120.200 -0.043 0.000 2.076 27 E HA -0.080 4.293 4.350 0.039 0.000 0.190 27 E C 2.123 178.705 176.600 -0.030 0.000 0.979 27 E CA 1.256 57.640 56.400 -0.026 0.000 0.807 27 E CB -0.286 29.407 29.700 -0.012 0.000 0.761 27 E HN 0.524 nan 8.360 nan 0.000 0.454 28 I N 2.016 122.562 120.570 -0.039 0.000 2.099 28 I HA -0.306 3.887 4.170 0.039 0.000 0.239 28 I C 2.737 178.831 176.117 -0.038 0.000 1.066 28 I CA 1.364 62.641 61.300 -0.039 0.000 1.324 28 I CB -0.578 37.393 38.000 -0.049 0.000 1.037 28 I HN 0.010 nan 8.210 nan 0.000 0.401 29 A N 0.807 123.598 122.820 -0.047 0.000 1.903 29 A HA -0.289 4.055 4.320 0.039 0.000 0.219 29 A C 2.291 179.855 177.584 -0.032 0.000 1.191 29 A CA 2.101 54.112 52.037 -0.043 0.000 0.638 29 A CB -0.644 18.322 19.000 -0.056 0.000 0.823 29 A HN 0.364 nan 8.150 nan 0.000 0.451 30 K N -0.825 119.557 120.400 -0.031 0.000 1.969 30 K HA -0.243 4.100 4.320 0.039 0.000 0.223 30 K C 2.117 178.706 176.600 -0.018 0.000 1.048 30 K CA 1.602 57.876 56.287 -0.021 0.000 0.983 30 K CB -0.404 32.085 32.500 -0.018 0.000 0.738 30 K HN 0.679 nan 8.250 nan 0.000 0.446 31 E N 1.163 121.353 120.200 -0.018 0.000 2.312 31 E HA -0.299 4.074 4.350 0.039 0.000 0.209 31 E C 1.291 177.881 176.600 -0.016 0.000 1.047 31 E CA 1.736 58.126 56.400 -0.016 0.000 0.840 31 E CB 0.053 29.743 29.700 -0.017 0.000 0.738 31 E HN 0.229 nan 8.360 nan 0.000 0.478 32 K N -0.756 119.634 120.400 -0.018 0.000 2.355 32 K HA 0.071 4.415 4.320 0.039 0.000 0.198 32 K C -0.040 176.551 176.600 -0.015 0.000 1.039 32 K CA 0.268 56.545 56.287 -0.017 0.000 1.075 32 K CB 0.576 33.064 32.500 -0.019 0.000 0.870 32 K HN 0.067 nan 8.250 nan 0.000 0.540 33 N N 1.026 119.717 118.700 -0.015 0.000 2.783 33 N HA -0.160 4.604 4.740 0.039 0.000 0.247 33 N C -1.116 174.385 175.510 -0.014 0.000 1.089 33 N CA 0.856 53.898 53.050 -0.013 0.000 0.690 33 N CB -1.526 36.955 38.487 -0.010 0.000 0.991 33 N HN 0.152 nan 8.380 nan 0.000 0.552 34 L N -0.744 120.468 121.223 -0.018 0.000 2.279 34 L HA 0.628 4.992 4.340 0.039 0.000 0.262 34 L C 1.337 178.192 176.870 -0.024 0.000 1.019 34 L CA -0.850 53.978 54.840 -0.020 0.000 0.823 34 L CB 1.683 43.728 42.059 -0.023 0.000 1.358 34 L HN 0.181 nan 8.230 nan 0.000 0.432 35 T N -2.049 112.491 114.554 -0.024 0.000 2.862 35 T HA 0.269 4.642 4.350 0.039 0.000 0.276 35 T C 0.735 175.410 174.700 -0.041 0.000 0.974 35 T CA -0.533 61.550 62.100 -0.029 0.000 0.966 35 T CB 1.014 69.869 68.868 -0.021 0.000 1.072 35 T HN 0.556 nan 8.240 nan 0.000 0.538 36 L N 0.841 122.031 121.223 -0.055 0.000 2.141 36 L HA 0.051 4.415 4.340 0.039 0.000 0.209 36 L C 2.582 179.422 176.870 -0.050 0.000 1.094 36 L CA 1.606 56.401 54.840 -0.076 0.000 0.763 36 L CB -0.786 41.195 42.059 -0.129 0.000 0.908 36 L HN 0.798 nan 8.230 nan 0.000 0.437 37 S N 0.060 115.741 115.700 -0.033 0.000 2.348 37 S HA -0.203 4.291 4.470 0.039 0.000 0.221 37 S C 1.558 176.146 174.600 -0.021 0.000 1.033 37 S CA 1.470 59.657 58.200 -0.021 0.000 1.010 37 S CB -0.539 62.652 63.200 -0.015 0.000 0.891 37 S HN 0.569 nan 8.310 nan 0.000 0.442 38 D N 1.143 121.530 120.400 -0.021 0.000 2.133 38 D HA -0.107 4.557 4.640 0.039 0.000 0.192 38 D C 1.980 178.267 176.300 -0.021 0.000 1.001 38 D CA 1.210 55.198 54.000 -0.019 0.000 0.844 38 D CB -0.449 40.340 40.800 -0.018 0.000 0.944 38 D HN 0.264 nan 8.370 nan 0.000 0.447 39 V N 0.474 120.370 119.914 -0.030 0.000 2.871 39 V HA -0.158 3.985 4.120 0.039 0.000 0.256 39 V C 2.608 178.682 176.094 -0.033 0.000 1.082 39 V CA 0.759 63.039 62.300 -0.034 0.000 1.105 39 V CB -0.317 31.478 31.823 -0.047 0.000 0.713 39 V HN 0.262 nan 8.190 nan 0.000 0.473 40 C N -0.182 119.101 119.300 -0.029 0.000 2.476 40 C HA -0.052 4.431 4.460 0.039 0.000 0.278 40 C C 2.884 177.865 174.990 -0.015 0.000 1.274 40 C CA 0.584 59.589 59.018 -0.022 0.000 1.713 40 C CB -0.925 26.806 27.740 -0.015 0.000 2.039 40 C HN 0.476 nan 8.230 nan 0.000 0.484 41 R N 0.317 120.810 120.500 -0.012 0.000 2.200 41 R HA -0.145 4.219 4.340 0.039 0.000 0.234 41 R C 1.939 178.238 176.300 -0.002 0.000 1.127 41 R CA 1.002 57.099 56.100 -0.005 0.000 0.989 41 R CB -0.415 29.883 30.300 -0.005 0.000 0.869 41 R HN 0.422 nan 8.270 nan 0.000 0.459 42 L N 0.284 121.502 121.223 -0.008 0.000 2.044 42 L HA 0.010 4.374 4.340 0.039 0.000 0.205 42 L C 2.150 179.021 176.870 0.000 0.000 1.075 42 L CA 1.905 56.741 54.840 -0.006 0.000 0.747 42 L CB -0.820 41.230 42.059 -0.015 0.000 0.903 42 L HN 0.057 nan 8.230 nan 0.000 0.435 43 A N -0.253 122.561 122.820 -0.009 0.000 1.930 43 A HA -0.143 4.201 4.320 0.039 0.000 0.217 43 A C 2.285 179.885 177.584 0.027 0.000 1.175 43 A CA 1.880 53.915 52.037 -0.004 0.000 0.627 43 A CB -0.780 18.198 19.000 -0.038 0.000 0.815 43 A HN 0.503 nan 8.150 nan 0.000 0.443 44 I N -0.517 120.061 120.570 0.013 0.000 2.099 44 I HA -0.273 3.920 4.170 0.039 0.000 0.239 44 I C 2.554 178.714 176.117 0.072 0.000 1.066 44 I CA 1.990 63.309 61.300 0.031 0.000 1.324 44 I CB -0.215 37.790 38.000 0.008 0.000 1.037 44 I HN 0.287 nan 8.210 nan 0.000 0.401 45 K N 1.336 121.762 120.400 0.042 0.000 2.147 45 K HA -0.182 4.161 4.320 0.039 0.000 0.205 45 K C 1.852 178.478 176.600 0.043 0.000 1.049 45 K CA 1.567 57.877 56.287 0.037 0.000 0.936 45 K CB -0.181 32.331 32.500 0.019 0.000 0.722 45 K HN 0.316 nan 8.250 nan 0.000 0.446 46 E N -1.227 119.003 120.200 0.049 0.000 2.150 46 E HA -0.185 4.188 4.350 0.039 0.000 0.193 46 E C 1.637 178.284 176.600 0.079 0.000 0.985 46 E CA 0.964 57.393 56.400 0.048 0.000 0.814 46 E CB -0.213 29.510 29.700 0.038 0.000 0.752 46 E HN 0.386 nan 8.360 nan 0.000 0.466 47 Y N 1.331 121.608 120.300 -0.037 0.000 2.133 47 Y HA -0.178 4.341 4.550 -0.052 0.000 0.287 47 Y C 1.998 177.842 175.900 -0.092 0.000 1.134 47 Y CA 1.362 59.422 58.100 -0.067 0.000 1.133 47 Y CB -0.306 38.085 38.460 -0.115 0.000 0.987 47 Y HN -0.068 nan 8.280 nan 0.000 0.502 48 L N 0.099 121.321 121.223 -0.002 0.000 2.187 48 L HA -0.254 4.110 4.340 0.039 0.000 0.213 48 L C 1.854 178.689 176.870 -0.059 0.000 1.100 48 L CA 1.434 56.228 54.840 -0.076 0.000 0.765 48 L CB -0.514 41.559 42.059 0.023 0.000 0.904 48 L HN 0.285 nan 8.230 nan 0.000 0.437 49 D N -0.431 119.953 120.400 -0.026 0.000 2.149 49 D HA -0.124 4.539 4.640 0.039 0.000 0.201 49 D C 1.907 178.202 176.300 -0.009 0.000 0.972 49 D CA 0.745 54.739 54.000 -0.010 0.000 0.835 49 D CB -0.251 40.549 40.800 0.001 0.000 0.966 49 D HN 0.301 nan 8.370 nan 0.000 0.476 50 N N 0.722 119.414 118.700 -0.013 0.000 2.094 50 N HA -0.150 4.613 4.740 0.039 0.000 0.191 50 N C 0.663 176.184 175.510 0.019 0.000 1.023 50 N CA 0.925 53.983 53.050 0.015 0.000 0.857 50 N CB -0.737 37.773 38.487 0.038 0.000 1.013 50 N HN 0.362 nan 8.380 nan 0.000 0.426 51 H N 1.351 120.279 119.070 -0.237 0.000 3.001 51 H HA 0.261 4.850 4.556 0.055 0.000 0.248 51 H C 0.522 175.788 175.328 -0.102 0.000 1.663 51 H CA -0.053 55.885 56.048 -0.183 0.000 1.258 51 H CB -1.510 28.107 29.762 -0.243 0.000 1.547 51 H HN 0.322 nan 8.280 nan 0.000 0.557 52 D N 0.000 120.399 120.400 -0.001 0.000 6.856 52 D HA 0.000 4.664 4.640 0.039 0.000 0.175 52 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 52 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 52 D HN 0.000 nan 8.370 nan 0.000 0.683