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 1lmr_21_A DATA FIRST_RESID 1 DATA SEQUENCE ADDDcLPRGS KcLGENKQcc KGTTcMFYAN RcVGV 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 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 1.381 121.777 120.400 -0.006 0.000 2.627 2 D HA 0.042 4.677 4.640 -0.008 0.000 0.259 2 D C -0.614 175.682 176.300 -0.008 0.000 1.164 2 D CA -0.672 53.324 54.000 -0.007 0.000 1.087 2 D CB 0.420 41.217 40.800 -0.006 0.000 1.217 2 D HN 0.104 8.471 8.370 -0.006 0.000 0.630 3 D N -1.518 118.877 120.400 -0.008 0.000 3.187 3 D HA -0.213 4.422 4.640 -0.010 0.000 0.244 3 D C -0.508 175.785 176.300 -0.011 0.000 1.114 3 D CA 0.208 54.202 54.000 -0.009 0.000 0.920 3 D CB 0.040 40.836 40.800 -0.008 0.000 0.970 3 D HN -0.124 8.241 8.370 -0.008 0.000 0.418 4 D N 0.557 120.949 120.400 -0.013 0.000 2.096 4 D HA -0.343 4.289 4.640 -0.014 0.000 0.200 4 D C 0.217 176.507 176.300 -0.016 0.000 0.980 4 D CA 1.762 55.753 54.000 -0.015 0.000 0.860 4 D CB 0.867 41.657 40.800 -0.017 0.000 1.005 4 D HN 0.085 8.447 8.370 -0.012 0.000 0.449 5 c N -3.773 114.816 118.600 -0.019 0.000 0.168 5 c HA -0.323 4.390 4.570 -0.023 -0.157 0.017 5 c C -1.323 172.752 174.090 -0.024 0.000 0.171 5 c CA 0.024 56.341 56.329 -0.021 0.000 0.499 5 c CB -0.573 41.926 42.510 -0.017 0.000 3.212 5 c HN 0.153 8.372 8.230 -0.019 0.000 1.118 6 L N 1.439 122.646 121.223 -0.026 0.000 2.611 6 L HA 0.231 4.555 4.340 -0.027 0.000 0.263 6 L C -2.062 174.792 176.870 -0.026 0.000 0.969 6 L CA -2.199 52.624 54.840 -0.029 0.000 0.894 6 L CB 2.385 44.421 42.059 -0.039 0.000 1.229 6 L HN 0.248 8.464 8.230 -0.024 0.000 0.416 7 P HA 0.150 4.560 4.420 -0.016 0.000 0.272 7 P C -0.786 176.501 177.300 -0.021 0.000 1.254 7 P CA -0.719 62.370 63.100 -0.018 0.000 0.795 7 P CB 0.914 32.605 31.700 -0.015 0.000 1.022 8 R N -2.025 118.465 120.500 -0.017 0.000 3.572 8 R HA -0.289 4.187 4.340 -0.022 -0.149 0.186 8 R C -0.444 175.846 176.300 -0.017 0.000 1.727 8 R CA 0.744 56.833 56.100 -0.017 0.000 1.267 8 R CB -2.185 28.109 30.300 -0.010 0.000 1.318 8 R HN 0.180 8.442 8.270 -0.013 0.000 0.718 9 G N 1.442 110.229 108.800 -0.022 0.000 4.187 9 G HA2 0.006 3.955 3.960 -0.018 0.000 0.174 9 G HA3 0.006 3.956 3.960 -0.016 0.000 0.174 9 G C -0.873 174.011 174.900 -0.026 0.000 0.947 9 G CA -0.070 45.018 45.100 -0.020 0.000 0.940 9 G HN 0.246 8.473 8.290 -0.027 0.047 0.410 10 S N 1.651 117.333 115.700 -0.030 0.000 2.579 10 S HA 0.001 4.453 4.470 -0.031 0.000 0.275 10 S C -0.069 174.502 174.600 -0.048 0.000 1.345 10 S CA -0.824 57.354 58.200 -0.035 0.000 1.031 10 S CB 0.699 63.877 63.200 -0.036 0.000 0.892 10 S HN -0.632 7.661 8.310 -0.029 0.000 0.529 11 K N 2.212 122.581 120.400 -0.051 0.000 2.156 11 K HA 0.005 4.504 4.320 -0.065 -0.218 0.242 11 K C 0.238 176.783 176.600 -0.091 0.000 1.033 11 K CA 1.043 57.290 56.287 -0.066 0.000 0.878 11 K CB 0.576 33.041 32.500 -0.058 0.000 1.057 11 K HN 0.142 8.366 8.250 -0.043 0.000 0.505 12 c N -0.861 117.664 118.600 -0.125 0.000 3.797 12 c HA 0.267 4.744 4.570 -0.154 0.000 0.321 12 c C -0.365 173.559 174.090 -0.276 0.000 2.729 12 c CA 0.100 56.325 56.329 -0.174 0.000 1.592 12 c CB -1.381 41.028 42.510 -0.168 0.000 3.301 12 c HN 0.206 8.522 8.230 -0.120 -0.158 0.365 13 L N 3.662 124.745 121.223 -0.234 0.000 2.042 13 L HA 0.089 4.131 4.340 -0.497 0.000 0.204 13 L C 0.561 177.236 176.870 -0.325 0.000 1.130 13 L CA 2.196 56.853 54.840 -0.305 0.000 0.779 13 L CB 0.215 42.205 42.059 -0.116 0.000 0.918 13 L HN -0.663 7.546 8.230 -0.158 -0.074 0.450 14 G N -2.764 105.937 108.800 -0.166 0.000 2.551 14 G HA2 -0.087 3.794 3.960 -0.131 0.000 0.216 14 G HA3 -0.087 3.830 3.960 -0.071 0.000 0.216 14 G C -0.471 174.360 174.900 -0.114 0.000 1.137 14 G CA -0.559 44.468 45.100 -0.120 0.000 0.798 14 G HN -0.043 8.176 8.290 -0.118 0.000 0.536 15 E N 0.091 120.220 120.200 -0.117 0.000 2.820 15 E HA -0.232 4.076 4.350 -0.070 0.000 0.251 15 E C -0.091 176.452 176.600 -0.096 0.000 0.944 15 E CA 0.681 57.025 56.400 -0.094 0.000 0.955 15 E CB 0.349 29.993 29.700 -0.094 0.000 0.904 15 E HN -0.206 8.045 8.360 -0.126 0.034 0.513 16 N N 2.742 121.402 118.700 -0.067 0.000 2.412 16 N HA -0.012 4.688 4.740 -0.066 0.000 0.184 16 N C 0.122 175.602 175.510 -0.050 0.000 1.101 16 N CA 0.365 53.382 53.050 -0.056 0.000 0.881 16 N CB 0.383 38.847 38.487 -0.038 0.000 0.969 16 N HN 0.178 8.525 8.380 -0.056 0.000 0.459 17 K N -0.095 120.274 120.400 -0.051 0.000 2.180 17 K HA -0.022 4.277 4.320 -0.035 0.000 0.251 17 K C -0.793 175.778 176.600 -0.047 0.000 1.014 17 K CA 0.344 56.605 56.287 -0.043 0.000 0.913 17 K CB 0.721 33.197 32.500 -0.040 0.000 1.008 17 K HN -0.479 7.674 8.250 -0.056 0.063 0.490 18 Q N -0.736 119.041 119.800 -0.037 0.000 2.365 18 Q HA 0.230 4.544 4.340 -0.043 0.000 0.269 18 Q C 0.047 176.028 176.000 -0.032 0.000 1.061 18 Q CA -1.226 54.556 55.803 -0.035 0.000 0.816 18 Q CB 2.750 31.473 28.738 -0.026 0.000 1.325 18 Q HN 0.203 8.454 8.270 -0.031 0.000 0.446 19 c N 0.843 119.423 118.600 -0.033 0.000 2.705 19 c HA -0.015 4.626 4.570 -0.030 -0.089 0.348 19 c C 0.685 174.763 174.090 -0.021 0.000 1.386 19 c CA 0.537 56.849 56.329 -0.029 0.000 2.361 19 c CB 0.055 42.546 42.510 -0.031 0.000 2.486 19 c HN 0.317 8.525 8.230 -0.037 0.000 0.728 20 c N 0.452 119.042 118.600 -0.018 0.000 2.713 20 c HA -0.110 4.452 4.570 -0.013 0.000 0.330 20 c C 0.035 174.119 174.090 -0.010 0.000 1.416 20 c CA 0.446 56.767 56.329 -0.013 0.000 2.351 20 c CB 0.525 43.028 42.510 -0.011 0.000 2.388 20 c HN 0.269 8.488 8.230 -0.019 0.000 0.729 21 K N 1.923 122.318 120.400 -0.008 0.000 2.402 21 K HA -0.218 4.099 4.320 -0.005 0.000 0.285 21 K C 1.126 177.724 176.600 -0.004 0.000 1.054 21 K CA 2.062 58.346 56.287 -0.005 0.000 1.001 21 K CB -0.375 32.123 32.500 -0.004 0.000 0.946 21 K HN 0.505 8.751 8.250 -0.008 0.000 0.473 22 G N 5.859 114.657 108.800 -0.003 0.000 2.278 22 G HA2 -0.235 3.725 3.960 0.001 0.000 0.210 22 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.210 22 G C -0.779 174.120 174.900 -0.002 0.000 1.000 22 G CA -0.315 44.785 45.100 -0.001 0.000 0.635 22 G HN 0.442 8.730 8.290 -0.003 0.000 0.495 23 T N 1.110 115.660 114.554 -0.006 0.000 2.912 23 T HA 0.328 4.739 4.350 -0.007 -0.065 0.280 23 T C -0.627 174.067 174.700 -0.011 0.000 0.989 23 T CA -0.919 61.175 62.100 -0.009 0.000 0.995 23 T CB 1.551 70.410 68.868 -0.015 0.000 1.077 23 T HN -0.560 7.604 8.240 -0.008 0.071 0.531 24 T N -0.739 113.805 114.554 -0.015 0.000 2.971 24 T HA 0.329 4.668 4.350 -0.018 0.000 0.304 24 T C -0.988 173.689 174.700 -0.039 0.000 1.038 24 T CA -1.526 60.563 62.100 -0.018 0.000 1.007 24 T CB 2.749 71.616 68.868 -0.001 0.000 1.055 24 T HN 0.876 8.987 8.240 -0.017 0.119 0.451 25 c N 4.898 123.467 118.600 -0.053 0.000 2.652 25 c HA -0.079 4.435 4.570 -0.094 0.000 0.412 25 c C -0.075 173.948 174.090 -0.112 0.000 1.294 25 c CA 1.421 57.696 56.329 -0.090 0.000 2.127 25 c CB -0.136 42.307 42.510 -0.110 0.000 2.691 25 c HN 0.574 8.779 8.230 -0.043 0.000 0.615 26 M N 3.386 122.881 119.600 -0.175 0.000 2.149 26 M HA 0.223 4.546 4.480 -0.261 0.000 0.342 26 M C -0.838 175.306 176.300 -0.259 0.000 1.068 26 M CA -1.986 53.135 55.300 -0.298 0.000 0.991 26 M CB 1.534 33.870 32.600 -0.440 0.000 1.596 26 M HN -0.253 7.843 8.290 -0.168 0.093 0.439 27 F N 8.065 127.846 119.950 -0.282 0.000 2.118 27 F HA -0.231 4.240 4.527 -0.094 0.000 0.293 27 F C 0.880 176.615 175.800 -0.108 0.000 1.102 27 F CA 2.264 60.190 58.000 -0.124 0.000 1.247 27 F CB 0.403 39.401 39.000 -0.002 0.000 1.017 27 F HN 0.448 8.740 8.300 -0.015 0.000 0.475 28 Y N -2.898 117.566 120.300 0.273 0.000 2.163 28 Y HA -0.265 4.375 4.550 0.150 0.000 0.288 28 Y C 0.533 176.495 175.900 0.102 0.000 1.136 28 Y CA 1.644 59.830 58.100 0.144 0.000 1.147 28 Y CB -1.555 36.948 38.460 0.071 0.000 0.987 28 Y HN -0.284 8.031 8.280 0.058 0.000 0.509 29 A N -0.594 121.990 122.820 -0.394 0.000 2.066 29 A HA -0.215 4.152 4.320 0.078 0.000 0.218 29 A C 0.157 177.685 177.584 -0.094 0.000 1.157 29 A CA 0.170 52.117 52.037 -0.150 0.000 0.670 29 A CB -0.457 18.379 19.000 -0.274 0.000 0.804 29 A HN -0.035 7.282 8.150 -1.390 0.000 0.453 30 N N -2.201 116.425 118.700 -0.123 0.000 2.756 30 N HA -0.355 4.401 4.740 -0.109 -0.082 0.248 30 N C -2.088 173.365 175.510 -0.095 0.000 1.062 30 N CA 0.980 53.980 53.050 -0.083 0.000 0.696 30 N CB -1.706 36.770 38.487 -0.018 0.000 0.946 30 N HN -0.390 7.659 8.380 -0.189 0.218 0.548 31 R N -8.274 112.149 120.500 -0.128 0.000 2.725 31 R HA 0.328 4.690 4.340 -0.088 -0.075 0.254 31 R C -1.114 175.122 176.300 -0.107 0.000 1.076 31 R CA -1.314 54.727 56.100 -0.098 0.000 0.940 31 R CB 1.307 31.567 30.300 -0.066 0.000 1.260 31 R HN -0.710 7.454 8.270 -0.175 0.000 0.466 32 c N 2.512 121.062 118.600 -0.083 0.000 2.741 32 c HA -0.117 4.403 4.570 -0.084 0.000 0.403 32 c C -0.979 173.077 174.090 -0.057 0.000 1.282 32 c CA 1.105 57.392 56.329 -0.071 0.000 2.053 32 c CB -0.516 41.962 42.510 -0.055 0.000 2.731 32 c HN 0.250 8.436 8.230 -0.074 0.000 0.680 33 V N 4.274 124.160 119.914 -0.046 0.000 2.969 33 V HA 0.166 4.272 4.120 -0.023 0.000 0.304 33 V C -1.447 174.638 176.094 -0.015 0.000 1.192 33 V CA -1.215 61.068 62.300 -0.028 0.000 0.962 33 V CB 4.704 36.511 31.823 -0.026 0.000 1.045 33 V HN 0.389 8.452 8.190 -0.047 0.099 0.428 34 G N 3.236 112.032 108.800 -0.007 0.000 2.504 34 G HA2 0.443 4.400 3.960 -0.005 0.000 0.288 34 G HA3 0.443 4.401 3.960 -0.002 0.000 0.288 34 G C -1.821 173.081 174.900 0.005 0.000 1.182 34 G CA -0.938 44.160 45.100 -0.002 0.000 0.894 34 G HN -0.017 8.269 8.290 -0.006 0.000 0.521 35 V N 0.000 119.917 119.914 0.006 0.000 0.000 35 V HA 0.000 4.128 4.120 0.014 0.000 0.000 35 V CA 0.000 62.306 62.300 0.010 0.000 0.000 35 V CB 0.000 31.828 31.823 0.009 0.000 0.000 35 V HN 0.000 8.192 8.190 0.003 0.000 0.000