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 2lal_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLNEVV PLKDVVPEWV RIGFSATTGA EFAAQEVHSW SFNSQLG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 2 T N 3.646 118.174 114.554 -0.042 0.000 2.786 2 T HA 0.749 5.099 4.350 0.000 0.000 0.283 2 T C -0.256 174.357 174.700 -0.146 0.000 0.992 2 T CA -0.427 61.611 62.100 -0.105 0.000 0.954 2 T CB 1.500 70.341 68.868 -0.045 0.000 0.934 2 T HN 0.926 nan 8.240 nan 0.000 0.440 3 S N 2.118 117.649 115.700 -0.282 0.000 2.632 3 S HA 0.837 5.308 4.470 0.000 0.000 0.289 3 S C -1.726 172.543 174.600 -0.552 0.000 1.115 3 S CA -1.011 57.044 58.200 -0.243 0.000 0.889 3 S CB 1.222 64.378 63.200 -0.074 0.000 1.116 3 S HN 0.581 nan 8.310 nan 0.000 0.486 4 Y N -0.449 119.851 120.300 0.000 0.000 2.457 4 Y HA 0.674 5.225 4.550 0.000 0.000 0.343 4 Y C 0.010 175.912 175.900 0.004 0.000 0.994 4 Y CA -0.711 57.389 58.100 0.001 0.000 1.031 4 Y CB 2.561 41.021 38.460 -0.000 0.000 1.246 4 Y HN 0.730 nan 8.280 nan 0.000 0.449 5 T N 4.216 118.854 114.554 0.140 0.000 2.886 5 T HA 0.654 5.004 4.350 0.000 0.000 0.292 5 T C -1.741 173.004 174.700 0.077 0.000 1.012 5 T CA -0.567 61.584 62.100 0.085 0.000 0.982 5 T CB 1.610 70.505 68.868 0.045 0.000 1.018 5 T HN 0.454 nan 8.240 nan 0.000 0.451 6 L N 4.103 125.362 121.223 0.061 0.000 2.436 6 L HA 0.637 4.977 4.340 0.000 0.000 0.268 6 L C -1.189 175.702 176.870 0.035 0.000 0.974 6 L CA -0.425 54.442 54.840 0.046 0.000 0.826 6 L CB 1.712 43.797 42.059 0.043 0.000 1.291 6 L HN 0.777 nan 8.230 nan 0.000 0.406 7 N N 2.668 121.385 118.700 0.028 0.000 2.312 7 N HA 0.708 5.448 4.740 0.000 0.000 0.296 7 N C -1.444 174.078 175.510 0.019 0.000 1.193 7 N CA -0.726 52.338 53.050 0.023 0.000 0.773 7 N CB 2.734 41.233 38.487 0.020 0.000 1.435 7 N HN 0.436 nan 8.380 nan 0.000 0.484 8 E N 0.311 120.521 120.200 0.017 0.000 2.354 8 E HA 0.254 4.604 4.350 0.000 0.000 0.283 8 E C -1.748 174.859 176.600 0.013 0.000 0.938 8 E CA -0.639 55.769 56.400 0.015 0.000 0.777 8 E CB 2.139 31.848 29.700 0.015 0.000 1.222 8 E HN 0.379 nan 8.360 nan 0.000 0.423 9 V N 3.816 123.736 119.914 0.010 0.000 2.479 9 V HA 0.252 4.372 4.120 0.000 0.000 0.281 9 V C -0.272 175.827 176.094 0.009 0.000 1.031 9 V CA -0.131 62.175 62.300 0.009 0.000 1.038 9 V CB 0.859 32.686 31.823 0.007 0.000 0.981 9 V HN 0.483 nan 8.190 nan 0.000 0.478 10 V N 7.778 127.698 119.914 0.010 0.000 2.407 10 V HA 0.392 4.512 4.120 0.000 0.000 0.291 10 V C -1.923 174.176 176.094 0.008 0.000 1.018 10 V CA -1.332 60.975 62.300 0.011 0.000 0.842 10 V CB 1.811 33.642 31.823 0.014 0.000 0.996 10 V HN 0.841 nan 8.190 nan 0.000 0.426 11 P HA 0.354 nan 4.420 nan 0.000 0.251 11 P C 0.913 178.216 177.300 0.004 0.000 1.718 11 P CA -0.285 62.818 63.100 0.004 0.000 1.119 11 P CB 1.185 32.887 31.700 0.004 0.000 1.762 12 L N 1.606 122.831 121.223 0.004 0.000 2.043 12 L HA -0.205 4.135 4.340 0.000 0.000 0.212 12 L C 2.440 179.311 176.870 0.001 0.000 1.075 12 L CA 1.615 56.458 54.840 0.005 0.000 0.752 12 L CB -0.317 41.745 42.059 0.004 0.000 0.891 12 L HN 0.328 nan 8.230 nan 0.000 0.432 13 K N -0.432 119.966 120.400 -0.003 0.000 2.281 13 K HA -0.186 4.134 4.320 0.000 0.000 0.203 13 K C 1.158 177.758 176.600 0.001 0.000 1.046 13 K CA 1.242 57.525 56.287 -0.006 0.000 0.938 13 K CB 0.047 32.542 32.500 -0.009 0.000 0.737 13 K HN 0.394 nan 8.250 nan 0.000 0.458 14 D N -0.563 119.839 120.400 0.003 0.000 2.350 14 D HA -0.023 4.617 4.640 0.000 0.000 0.213 14 D C 1.319 177.624 176.300 0.008 0.000 1.031 14 D CA 0.477 54.480 54.000 0.006 0.000 0.861 14 D CB 0.781 41.584 40.800 0.005 0.000 0.926 14 D HN 0.027 nan 8.370 nan 0.000 0.520 15 V N 0.067 119.987 119.914 0.009 0.000 3.219 15 V HA 0.064 4.184 4.120 0.000 0.000 0.240 15 V C 0.876 176.979 176.094 0.015 0.000 1.222 15 V CA 0.125 62.432 62.300 0.012 0.000 1.181 15 V CB 1.048 32.879 31.823 0.012 0.000 0.941 15 V HN 0.003 nan 8.190 nan 0.000 0.471 16 V N -1.335 118.588 119.914 0.015 0.000 2.769 16 V HA 0.728 4.848 4.120 0.000 0.000 0.312 16 V C -2.663 173.446 176.094 0.025 0.000 1.058 16 V CA -2.268 60.045 62.300 0.021 0.000 0.952 16 V CB 1.058 32.892 31.823 0.019 0.000 1.019 16 V HN 0.188 nan 8.190 nan 0.000 0.445 17 P HA 0.308 nan 4.420 nan 0.000 0.273 17 P C 0.629 177.960 177.300 0.052 0.000 1.250 17 P CA -0.246 62.890 63.100 0.060 0.000 0.793 17 P CB 0.545 32.298 31.700 0.088 0.000 1.011 18 E N -0.889 119.349 120.200 0.063 0.000 2.153 18 E HA -0.138 4.212 4.350 0.000 0.000 0.194 18 E C -0.258 176.261 176.600 -0.134 0.000 0.988 18 E CA 1.193 57.569 56.400 -0.040 0.000 0.811 18 E CB -0.029 29.672 29.700 0.001 0.000 0.746 18 E HN 0.433 nan 8.360 nan 0.000 0.466 19 W N 0.079 121.380 121.300 0.003 0.000 2.666 19 W HA 0.412 5.072 4.660 0.000 0.000 0.334 19 W C -0.531 175.983 176.519 -0.007 0.000 1.051 19 W CA -0.780 56.564 57.345 -0.002 0.000 1.224 19 W CB 1.446 30.903 29.460 -0.005 0.000 1.405 19 W HN -0.293 nan 8.180 nan 0.000 0.513 20 V N -0.169 119.878 119.914 0.222 0.000 3.159 20 V HA 0.693 4.813 4.120 0.000 0.000 0.308 20 V C -0.842 175.298 176.094 0.075 0.000 1.190 20 V CA -1.854 60.511 62.300 0.108 0.000 1.037 20 V CB 2.139 33.992 31.823 0.050 0.000 1.060 20 V HN 0.597 nan 8.190 nan 0.000 0.437 21 R N 1.788 122.307 120.500 0.031 0.000 2.589 21 R HA 0.755 5.095 4.340 0.000 0.000 0.293 21 R C -0.536 175.740 176.300 -0.040 0.000 0.963 21 R CA -0.670 55.422 56.100 -0.012 0.000 0.905 21 R CB 2.120 32.419 30.300 -0.002 0.000 1.144 21 R HN 0.958 nan 8.270 nan 0.000 0.459 22 I N -1.243 119.275 120.570 -0.086 0.000 2.498 22 I HA 0.885 5.055 4.170 0.000 0.000 0.301 22 I C 0.040 176.122 176.117 -0.058 0.000 0.984 22 I CA -0.431 60.815 61.300 -0.091 0.000 1.204 22 I CB 2.060 39.958 38.000 -0.170 0.000 1.362 22 I HN 0.667 nan 8.210 nan 0.000 0.471 23 G N 3.773 112.448 108.800 -0.207 0.000 2.441 23 G HA2 0.559 4.519 3.960 0.000 0.000 0.294 23 G HA3 0.559 4.519 3.960 0.000 0.000 0.294 23 G C -1.980 172.539 174.900 -0.636 0.000 1.393 23 G CA -0.724 44.171 45.100 -0.343 0.000 0.796 23 G HN 0.512 nan 8.290 nan 0.000 0.494 24 F N 0.094 119.936 119.950 -0.181 0.000 2.546 24 F HA 0.850 5.378 4.527 0.000 0.000 0.320 24 F C 0.591 176.331 175.800 -0.100 0.000 1.076 24 F CA -0.878 57.010 58.000 -0.186 0.000 0.928 24 F CB 2.602 41.436 39.000 -0.277 0.000 1.189 24 F HN 0.452 nan 8.300 nan 0.000 0.465 25 S N 0.768 116.547 115.700 0.131 0.000 2.570 25 S HA 0.946 5.417 4.470 0.000 0.000 0.286 25 S C -1.252 173.374 174.600 0.043 0.000 1.099 25 S CA -0.412 57.827 58.200 0.065 0.000 0.913 25 S CB 1.571 64.794 63.200 0.038 0.000 1.085 25 S HN 0.919 nan 8.310 nan 0.000 0.480 26 A N 1.618 124.453 122.820 0.025 0.000 2.572 26 A HA 0.884 5.204 4.320 0.000 0.000 0.295 26 A C -0.526 177.067 177.584 0.015 0.000 1.072 26 A CA -0.624 51.419 52.037 0.011 0.000 0.691 26 A CB 1.534 20.531 19.000 -0.005 0.000 1.291 26 A HN 0.981 nan 8.150 nan 0.000 0.404 27 T N -1.474 113.090 114.554 0.016 0.000 2.883 27 T HA 0.857 5.208 4.350 0.000 0.000 0.296 27 T C -0.164 174.559 174.700 0.037 0.000 1.117 27 T CA -0.009 62.106 62.100 0.024 0.000 1.006 27 T CB 1.500 70.381 68.868 0.021 0.000 1.191 27 T HN 1.727 nan 8.240 nan 0.000 0.508 28 T N -1.606 112.981 114.554 0.056 0.000 2.930 28 T HA 0.862 5.212 4.350 0.000 0.000 0.290 28 T C 0.505 175.259 174.700 0.089 0.000 1.052 28 T CA -0.223 61.935 62.100 0.096 0.000 1.017 28 T CB 1.608 70.577 68.868 0.168 0.000 1.137 28 T HN 1.093 nan 8.240 nan 0.000 0.511 29 G N -0.137 108.721 108.800 0.098 0.000 3.356 29 G HA2 0.584 4.544 3.960 0.000 0.000 0.178 29 G HA3 0.584 4.544 3.960 0.000 0.000 0.178 29 G C 1.291 176.268 174.900 0.128 0.000 1.175 29 G CA -0.063 45.084 45.100 0.078 0.000 0.840 29 G HN 1.018 nan 8.290 nan 0.000 0.658 30 A N -0.172 122.695 122.820 0.079 0.000 1.873 30 A HA 0.065 4.385 4.320 0.000 0.000 0.218 30 A C 1.188 178.775 177.584 0.006 0.000 1.193 30 A CA 1.540 53.619 52.037 0.071 0.000 0.629 30 A CB -0.673 18.337 19.000 0.016 0.000 0.826 30 A HN 0.567 nan 8.150 nan 0.000 0.447 31 E N -1.137 118.990 120.200 -0.122 0.000 2.343 31 E HA 0.509 4.859 4.350 0.000 0.000 0.269 31 E C -0.672 175.759 176.600 -0.282 0.000 1.047 31 E CA -0.228 55.943 56.400 -0.382 0.000 0.874 31 E CB 0.764 30.306 29.700 -0.263 0.000 1.033 31 E HN 0.518 nan 8.360 nan 0.000 0.409 32 F N -0.483 119.460 119.950 -0.011 0.000 2.789 32 F HA 0.879 5.406 4.527 0.000 0.000 0.319 32 F C -1.141 174.650 175.800 -0.014 0.000 1.168 32 F CA -1.333 56.660 58.000 -0.012 0.000 0.934 32 F CB 0.973 39.968 39.000 -0.010 0.000 1.375 32 F HN 0.486 nan 8.300 nan 0.000 0.480 33 A N 0.312 123.338 122.820 0.344 0.000 2.581 33 A HA 0.772 5.092 4.320 0.000 0.000 0.294 33 A C -1.597 176.058 177.584 0.118 0.000 1.035 33 A CA -0.498 51.653 52.037 0.191 0.000 0.684 33 A CB 0.455 19.498 19.000 0.071 0.000 1.282 33 A HN 2.045 nan 8.150 nan 0.000 0.417 34 A N 0.650 123.517 122.820 0.079 0.000 2.409 34 A HA 0.629 4.949 4.320 0.000 0.000 0.262 34 A C -0.096 177.497 177.584 0.015 0.000 1.113 34 A CA 0.169 52.228 52.037 0.037 0.000 0.790 34 A CB 0.112 19.130 19.000 0.030 0.000 1.046 34 A HN 0.753 nan 8.150 nan 0.000 0.496 35 Q N 1.301 121.100 119.800 -0.001 0.000 2.320 35 Q HA 0.463 4.803 4.340 0.000 0.000 0.268 35 Q C -1.180 174.795 176.000 -0.042 0.000 1.023 35 Q CA 0.020 55.803 55.803 -0.033 0.000 0.744 35 Q CB 1.989 30.704 28.738 -0.038 0.000 1.246 35 Q HN 0.835 nan 8.270 nan 0.000 0.462 36 E N 1.013 121.186 120.200 -0.046 0.000 2.317 36 E HA 0.652 5.002 4.350 0.000 0.000 0.270 36 E C -1.250 175.327 176.600 -0.037 0.000 0.885 36 E CA -0.891 55.515 56.400 0.010 0.000 0.760 36 E CB 2.545 32.344 29.700 0.164 0.000 1.227 36 E HN 0.196 nan 8.360 nan 0.000 0.434 37 V N 2.338 122.247 119.914 -0.009 0.000 2.540 37 V HA 0.216 4.336 4.120 0.000 0.000 0.302 37 V C 0.195 176.458 176.094 0.281 0.000 1.035 37 V CA -0.464 61.803 62.300 -0.054 0.000 0.873 37 V CB 1.449 33.011 31.823 -0.435 0.000 0.992 37 V HN 0.814 nan 8.190 nan 0.000 0.428 38 H N 1.859 120.880 119.070 -0.080 0.000 2.604 38 H HA 0.227 4.783 4.556 0.000 0.000 0.273 38 H C 0.566 175.916 175.328 0.035 0.000 0.971 38 H CA 0.569 56.608 56.048 -0.016 0.000 1.249 38 H CB 1.156 30.911 29.762 -0.013 0.000 1.449 38 H HN 0.685 nan 8.280 nan 0.000 0.512 39 S N -0.661 115.156 115.700 0.196 0.000 2.550 39 S HA 0.320 4.790 4.470 0.000 0.000 0.270 39 S C -2.055 172.744 174.600 0.332 0.000 1.145 39 S CA -0.992 57.338 58.200 0.217 0.000 0.852 39 S CB 2.570 65.876 63.200 0.177 0.000 1.119 39 S HN 0.280 nan 8.310 nan 0.000 0.465 40 W N 2.461 123.845 121.300 0.140 0.000 3.132 40 W HA 0.685 5.345 4.660 0.000 0.000 0.337 40 W C -1.047 175.577 176.519 0.173 0.000 1.082 40 W CA -0.615 56.852 57.345 0.205 0.000 1.242 40 W CB 1.816 31.457 29.460 0.301 0.000 1.354 40 W HN 1.038 nan 8.180 nan 0.000 0.461 41 S N 6.144 122.037 115.700 0.321 0.000 2.503 41 S HA 0.873 5.344 4.470 0.000 0.000 0.301 41 S C -1.688 172.959 174.600 0.078 0.000 1.087 41 S CA -0.294 57.967 58.200 0.102 0.000 1.042 41 S CB 1.363 64.630 63.200 0.111 0.000 1.043 41 S HN 0.464 nan 8.310 nan 0.000 0.489 42 F N 3.112 122.952 119.950 -0.183 0.000 2.608 42 F HA 0.642 5.169 4.527 0.000 0.000 0.309 42 F C -1.220 174.517 175.800 -0.105 0.000 1.103 42 F CA -0.489 57.418 58.000 -0.155 0.000 0.954 42 F CB 1.769 40.578 39.000 -0.318 0.000 1.267 42 F HN 0.802 nan 8.300 nan 0.000 0.444 43 N N 2.984 121.120 118.700 -0.940 0.000 2.425 43 N HA 0.637 5.377 4.740 0.000 0.000 0.289 43 N C -1.930 173.093 175.510 -0.811 0.000 1.074 43 N CA -0.282 52.395 53.050 -0.621 0.000 0.905 43 N CB 1.861 40.171 38.487 -0.296 0.000 1.586 43 N HN 0.685 nan 8.380 nan 0.000 0.490 44 S N 2.018 117.462 115.700 -0.427 0.000 2.632 44 S HA 0.677 5.147 4.470 0.000 0.000 0.289 44 S C -1.374 173.170 174.600 -0.093 0.000 1.115 44 S CA -0.876 57.190 58.200 -0.224 0.000 0.889 44 S CB 1.982 65.155 63.200 -0.045 0.000 1.116 44 S HN 0.593 nan 8.310 nan 0.000 0.486 45 Q N 0.800 120.553 119.800 -0.078 0.000 2.269 45 Q HA 0.590 4.930 4.340 0.000 0.000 0.263 45 Q C -1.791 174.175 176.000 -0.056 0.000 0.983 45 Q CA -0.559 55.209 55.803 -0.058 0.000 0.777 45 Q CB 1.956 30.659 28.738 -0.059 0.000 1.273 45 Q HN 0.572 nan 8.270 nan 0.000 0.440 46 L N 2.316 123.504 121.223 -0.058 0.000 2.276 46 L HA 0.861 5.201 4.340 0.000 0.000 0.286 46 L C 0.244 177.081 176.870 -0.054 0.000 1.024 46 L CA 1.054 55.852 54.840 -0.069 0.000 0.826 46 L CB 0.700 42.696 42.059 -0.105 0.000 1.211 46 L HN 0.779 nan 8.230 nan 0.000 0.422 47 G N 0.000 108.773 108.800 -0.045 0.000 0.000 47 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 47 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 47 G CA 0.000 45.079 45.100 -0.034 0.000 0.000 47 G HN 0.000 nan 8.290 nan 0.000 0.000