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 2wzr_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM DTQLGDXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE NDWFSKLAQS AFSGLVGALL A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.611 174.600 0.018 0.000 0.000 15 S CA 0.000 58.211 58.200 0.018 0.000 0.000 15 S CB 0.000 63.211 63.200 0.018 0.000 0.000 16 G N 2.046 110.856 108.800 0.016 0.000 2.553 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 16 G C -0.250 174.659 174.900 0.014 0.000 1.277 16 G CA 0.269 45.378 45.100 0.015 0.000 0.910 16 G HN 0.953 nan 8.290 nan 0.000 0.576 17 N N 1.437 120.146 118.700 0.014 0.000 2.671 17 N HA 0.366 5.106 4.740 0.000 0.000 0.303 17 N C -0.063 175.457 175.510 0.015 0.000 1.351 17 N CA 0.672 53.730 53.050 0.013 0.000 0.991 17 N CB -0.117 38.376 38.487 0.011 0.000 1.307 17 N HN 0.936 nan 8.380 nan 0.000 0.512 18 T N -2.413 112.152 114.554 0.018 0.000 2.881 18 T HA 0.592 4.942 4.350 0.000 0.000 0.291 18 T C -0.040 174.672 174.700 0.020 0.000 0.990 18 T CA -0.864 61.249 62.100 0.021 0.000 0.976 18 T CB 1.699 70.583 68.868 0.026 0.000 0.970 18 T HN 0.060 nan 8.240 nan 0.000 0.438 19 G N 1.364 110.176 108.800 0.019 0.000 3.191 19 G HA2 0.500 4.460 3.960 0.000 0.000 0.309 19 G HA3 0.500 4.460 3.960 0.000 0.000 0.309 19 G C -0.725 174.186 174.900 0.018 0.000 1.596 19 G CA -0.760 44.351 45.100 0.018 0.000 0.955 19 G HN 0.702 nan 8.290 nan 0.000 0.508 20 S N 2.759 118.472 115.700 0.021 0.000 2.532 20 S HA 0.239 4.709 4.470 0.000 0.000 0.318 20 S C 1.529 176.140 174.600 0.019 0.000 1.083 20 S CA -0.688 57.525 58.200 0.021 0.000 1.131 20 S CB 1.151 64.368 63.200 0.028 0.000 0.973 20 S HN 0.434 nan 8.310 nan 0.000 0.468 21 I N 2.874 123.453 120.570 0.015 0.000 2.290 21 I HA -0.223 3.947 4.170 0.000 0.000 0.253 21 I C 1.704 177.829 176.117 0.014 0.000 1.112 21 I CA 1.585 62.893 61.300 0.013 0.000 1.377 21 I CB -0.672 37.334 38.000 0.010 0.000 1.060 21 I HN 0.590 nan 8.210 nan 0.000 0.428 22 I N 0.538 121.118 120.570 0.016 0.000 2.146 22 I HA -0.138 4.032 4.170 0.000 0.000 0.231 22 I C 1.168 177.297 176.117 0.020 0.000 1.063 22 I CA 1.521 62.831 61.300 0.017 0.000 1.340 22 I CB -1.244 36.767 38.000 0.020 0.000 1.100 22 I HN 0.512 nan 8.210 nan 0.000 0.403 23 N N -1.212 117.505 118.700 0.028 0.000 3.283 23 N HA 0.002 4.742 4.740 0.000 0.000 0.337 23 N C -0.943 174.596 175.510 0.048 0.000 1.335 23 N CA -0.710 52.358 53.050 0.031 0.000 0.838 23 N CB 0.916 39.415 38.487 0.021 0.000 1.878 23 N HN 0.104 nan 8.380 nan 0.000 0.394 24 N N -0.659 118.072 118.700 0.051 0.000 2.352 24 N HA 0.222 4.962 4.740 0.000 0.000 0.291 24 N C -0.988 174.557 175.510 0.060 0.000 1.040 24 N CA -0.368 52.732 53.050 0.083 0.000 0.864 24 N CB 1.740 40.283 38.487 0.092 0.000 1.440 24 N HN 0.680 nan 8.380 nan 0.000 0.483 25 Y N 3.596 123.846 120.300 -0.083 0.000 2.263 25 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 25 Y C -0.245 175.440 175.900 -0.359 0.000 1.130 25 Y CA 1.231 59.168 58.100 -0.271 0.000 1.179 25 Y CB 0.194 38.379 38.460 -0.459 0.000 0.998 25 Y HN 0.510 nan 8.280 nan 0.000 0.532 26 Y N 0.270 120.645 120.300 0.127 0.000 2.376 26 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 26 Y C 0.400 176.337 175.900 0.061 0.000 1.199 26 Y CA -1.249 56.889 58.100 0.063 0.000 1.206 26 Y CB 0.623 39.161 38.460 0.130 0.000 1.229 26 Y HN -0.173 nan 8.280 nan 0.000 0.480 27 M N 1.250 120.999 119.600 0.248 0.000 2.232 27 M HA -0.047 4.433 4.480 0.000 0.000 0.321 27 M C 1.646 178.079 176.300 0.222 0.000 1.101 27 M CA 0.480 55.909 55.300 0.215 0.000 1.181 27 M CB 0.480 33.236 32.600 0.259 0.000 1.432 27 M HN 0.806 nan 8.290 nan 0.000 0.457 28 Q N 0.923 120.794 119.800 0.118 0.000 2.135 28 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 28 Q C 1.476 177.494 176.000 0.031 0.000 0.981 28 Q CA 1.955 57.801 55.803 0.073 0.000 0.856 28 Q CB 0.112 28.872 28.738 0.036 0.000 0.902 28 Q HN 0.665 nan 8.270 nan 0.000 0.425 29 Q N -1.449 118.332 119.800 -0.031 0.000 2.437 29 Q HA -0.127 4.213 4.340 0.000 0.000 0.210 29 Q C 0.707 176.496 176.000 -0.351 0.000 0.972 29 Q CA 1.112 56.794 55.803 -0.203 0.000 0.903 29 Q CB 0.092 28.638 28.738 -0.320 0.000 0.967 29 Q HN 0.498 nan 8.270 nan 0.000 0.486 30 Y N -1.729 118.593 120.300 0.037 0.000 2.559 30 Y HA 0.047 4.597 4.550 -0.000 0.000 0.279 30 Y C 2.252 178.165 175.900 0.021 0.000 1.117 30 Y CA 0.166 58.282 58.100 0.027 0.000 1.263 30 Y CB 0.285 38.770 38.460 0.042 0.000 1.230 30 Y HN -0.012 nan 8.280 nan 0.000 0.528 31 Q N 1.124 121.040 119.800 0.193 0.000 2.079 31 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 31 Q C -0.433 175.609 176.000 0.070 0.000 0.974 31 Q CA 1.445 57.325 55.803 0.128 0.000 0.840 31 Q CB 0.008 28.833 28.738 0.144 0.000 0.898 31 Q HN 0.409 nan 8.270 nan 0.000 0.430 32 N N -1.512 117.216 118.700 0.046 0.000 2.629 32 N HA 0.394 5.134 4.740 0.000 0.000 0.279 32 N C -1.658 173.850 175.510 -0.003 0.000 1.344 32 N CA -0.276 52.787 53.050 0.022 0.000 0.789 32 N CB 1.899 40.400 38.487 0.023 0.000 1.508 32 N HN 0.087 nan 8.380 nan 0.000 0.516 33 S N 0.243 115.940 115.700 -0.004 0.000 2.584 33 S HA 0.420 4.890 4.470 0.000 0.000 0.273 33 S C -0.221 174.369 174.600 -0.017 0.000 1.311 33 S CA -0.700 57.490 58.200 -0.017 0.000 1.034 33 S CB 0.372 63.565 63.200 -0.011 0.000 0.939 33 S HN 0.327 nan 8.310 nan 0.000 0.513 34 M N 2.966 122.550 119.600 -0.027 0.000 2.146 34 M HA 0.372 4.852 4.480 0.000 0.000 0.357 34 M C -0.361 175.930 176.300 -0.015 0.000 1.261 34 M CA -0.387 54.899 55.300 -0.023 0.000 1.106 34 M CB 0.387 32.967 32.600 -0.034 0.000 1.612 34 M HN 0.636 nan 8.290 nan 0.000 0.470 35 D N 2.257 122.652 120.400 -0.008 0.000 2.304 35 D HA 0.449 5.089 4.640 0.000 0.000 0.247 35 D C 0.373 176.670 176.300 -0.005 0.000 1.089 35 D CA 0.297 54.294 54.000 -0.004 0.000 0.910 35 D CB 1.326 42.126 40.800 0.001 0.000 1.199 35 D HN 0.643 nan 8.370 nan 0.000 0.426 36 T N -1.008 113.543 114.554 -0.004 0.000 2.916 36 T HA 0.602 4.952 4.350 0.000 0.000 0.292 36 T C -0.516 174.184 174.700 -0.001 0.000 1.064 36 T CA -0.934 61.164 62.100 -0.004 0.000 1.011 36 T CB 2.239 71.103 68.868 -0.007 0.000 1.152 36 T HN 0.106 nan 8.240 nan 0.000 0.510 37 Q N 0.490 120.290 119.800 -0.001 0.000 2.433 37 Q HA 0.595 4.935 4.340 0.000 0.000 0.279 37 Q C -1.499 174.501 176.000 -0.001 0.000 1.105 37 Q CA -0.965 54.838 55.803 0.000 0.000 0.815 37 Q CB 2.505 31.244 28.738 0.002 0.000 1.403 37 Q HN 0.562 nan 8.270 nan 0.000 0.435 38 L N 0.289 121.512 121.223 -0.001 0.000 2.313 38 L HA 0.621 4.961 4.340 0.000 0.000 0.283 38 L C 0.412 177.281 176.870 -0.001 0.000 1.013 38 L CA 0.594 55.433 54.840 -0.002 0.000 0.816 38 L CB 1.261 43.319 42.059 -0.002 0.000 1.236 38 L HN 0.861 nan 8.230 nan 0.000 0.419 39 G N 1.755 110.554 108.800 -0.001 0.000 2.919 39 G HA2 0.396 4.356 3.960 0.000 0.000 0.225 39 G HA3 0.396 4.356 3.960 0.000 0.000 0.225 39 G C -0.496 174.404 174.900 -0.000 0.000 1.117 39 G CA 0.253 45.353 45.100 -0.001 0.000 1.033 39 G HN 1.086 nan 8.290 nan 0.000 0.532 66 D N 1.139 121.610 120.400 0.119 0.000 2.479 66 D HA 0.050 4.690 4.640 0.000 0.000 0.247 66 D C 1.147 177.540 176.300 0.155 0.000 1.119 66 D CA -0.514 53.575 54.000 0.147 0.000 0.922 66 D CB -0.029 40.830 40.800 0.098 0.000 1.014 66 D HN 0.421 nan 8.370 nan 0.000 0.510 67 W N 3.428 124.728 121.300 0.001 0.000 2.302 67 W HA -0.309 4.351 4.660 -0.000 0.000 0.320 67 W C 0.546 176.917 176.519 -0.245 0.000 1.241 67 W CA 1.101 58.358 57.345 -0.146 0.000 1.264 67 W CB -0.225 29.095 29.460 -0.234 0.000 1.154 67 W HN 0.343 nan 8.180 nan 0.000 0.483 68 F N 0.651 120.589 119.950 -0.019 0.000 2.293 68 F HA -0.180 4.347 4.527 0.000 0.000 0.300 68 F C 2.960 178.663 175.800 -0.161 0.000 1.086 68 F CA 1.734 59.645 58.000 -0.148 0.000 1.375 68 F CB -1.126 37.881 39.000 0.011 0.000 1.045 68 F HN -0.185 nan 8.300 nan 0.000 0.516 69 S N 0.121 115.830 115.700 0.016 0.000 2.355 69 S HA -0.163 4.307 4.470 0.000 0.000 0.222 69 S C 2.132 176.661 174.600 -0.119 0.000 1.031 69 S CA 1.254 59.444 58.200 -0.017 0.000 0.993 69 S CB -0.129 63.076 63.200 0.009 0.000 0.859 69 S HN 0.299 nan 8.310 nan 0.000 0.453 70 K N 0.382 120.659 120.400 -0.206 0.000 2.026 70 K HA -0.087 4.233 4.320 0.000 0.000 0.208 70 K C 2.087 178.450 176.600 -0.394 0.000 1.048 70 K CA 1.414 57.535 56.287 -0.277 0.000 0.929 70 K CB -0.460 31.853 32.500 -0.312 0.000 0.713 70 K HN 0.279 nan 8.250 nan 0.000 0.439 71 L N 1.265 122.100 121.223 -0.646 0.000 2.012 71 L HA -0.193 4.147 4.340 0.000 0.000 0.210 71 L C 2.242 178.948 176.870 -0.274 0.000 1.073 71 L CA 1.973 56.448 54.840 -0.609 0.000 0.748 71 L CB -0.796 40.760 42.059 -0.839 0.000 0.891 71 L HN 0.165 nan 8.230 nan 0.000 0.431 72 A N -1.400 121.317 122.820 -0.172 0.000 1.883 72 A HA -0.294 4.026 4.320 0.000 0.000 0.217 72 A C 2.246 179.788 177.584 -0.070 0.000 1.186 72 A CA 1.803 53.797 52.037 -0.070 0.000 0.624 72 A CB -0.757 18.231 19.000 -0.020 0.000 0.822 72 A HN 0.540 nan 8.150 nan 0.000 0.444 73 Q N 0.429 120.177 119.800 -0.086 0.000 2.152 73 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 73 Q C 2.270 178.235 176.000 -0.059 0.000 0.985 73 Q CA 2.133 57.897 55.803 -0.066 0.000 0.863 73 Q CB -0.438 28.254 28.738 -0.075 0.000 0.904 73 Q HN 0.828 nan 8.270 nan 0.000 0.422 74 S N -1.212 114.436 115.700 -0.087 0.000 2.561 74 S HA 0.280 4.750 4.470 0.000 0.000 0.225 74 S C 0.824 175.417 174.600 -0.012 0.000 0.977 74 S CA 0.064 58.228 58.200 -0.061 0.000 0.926 74 S CB -0.225 62.910 63.200 -0.108 0.000 0.769 74 S HN 0.359 nan 8.310 nan 0.000 0.533 75 A N 1.957 124.772 122.820 -0.009 0.000 2.531 75 A HA 0.411 4.731 4.320 0.000 0.000 0.236 75 A C -0.149 177.494 177.584 0.099 0.000 1.062 75 A CA -0.346 51.714 52.037 0.039 0.000 0.760 75 A CB -0.427 18.581 19.000 0.014 0.000 0.995 75 A HN 0.529 nan 8.150 nan 0.000 0.501 76 F N 3.092 123.027 119.950 -0.025 0.000 2.467 76 F HA 0.382 4.909 4.527 -0.000 0.000 0.362 76 F C 1.105 176.896 175.800 -0.015 0.000 1.090 76 F CA 0.107 58.096 58.000 -0.019 0.000 1.202 76 F CB 0.990 39.982 39.000 -0.014 0.000 1.113 76 F HN 0.430 nan 8.300 nan 0.000 0.541 77 S N 2.707 118.088 115.700 -0.533 0.000 2.819 77 S HA 0.424 4.894 4.470 0.000 0.000 0.249 77 S C 0.615 174.829 174.600 -0.643 0.000 1.030 77 S CA -0.089 57.814 58.200 -0.494 0.000 1.052 77 S CB -0.266 62.803 63.200 -0.218 0.000 1.017 77 S HN 0.804 nan 8.310 nan 0.000 0.576 78 G N 1.506 109.574 108.800 -1.220 0.000 2.829 78 G HA2 0.661 4.621 3.960 0.000 0.000 0.173 78 G HA3 0.661 4.621 3.960 0.000 0.000 0.173 78 G C -0.948 173.654 174.900 -0.495 0.000 1.476 78 G CA -0.741 43.964 45.100 -0.658 0.000 1.072 78 G HN 0.486 nan 8.290 nan 0.000 0.577 79 L N -0.186 121.028 121.223 -0.014 0.000 2.439 79 L HA 0.595 4.935 4.340 0.000 0.000 0.270 79 L C -0.737 176.304 176.870 0.286 0.000 0.972 79 L CA -0.578 54.328 54.840 0.110 0.000 0.836 79 L CB 2.200 44.283 42.059 0.040 0.000 1.255 79 L HN 0.232 nan 8.230 nan 0.000 0.404 80 V N 5.846 125.935 119.914 0.292 0.000 2.461 80 V HA 0.875 4.995 4.120 0.000 0.000 0.275 80 V C 0.885 177.037 176.094 0.096 0.000 1.047 80 V CA 0.643 63.050 62.300 0.179 0.000 0.955 80 V CB 0.169 32.070 31.823 0.130 0.000 0.988 80 V HN 1.153 nan 8.190 nan 0.000 0.471 81 G N 4.030 112.868 108.800 0.064 0.000 2.610 81 G HA2 0.308 4.268 3.960 0.000 0.000 0.304 81 G HA3 0.308 4.268 3.960 0.000 0.000 0.304 81 G C -0.340 174.584 174.900 0.040 0.000 1.309 81 G CA -0.248 44.876 45.100 0.041 0.000 0.906 81 G HN 1.475 nan 8.290 nan 0.000 0.521 82 A N -0.886 121.950 122.820 0.028 0.000 2.303 82 A HA 0.835 5.155 4.320 0.000 0.000 0.317 82 A C -0.080 177.516 177.584 0.021 0.000 1.149 82 A CA 0.023 52.074 52.037 0.023 0.000 0.822 82 A CB 1.526 20.536 19.000 0.016 0.000 1.131 82 A HN 2.140 nan 8.150 nan 0.000 0.493 83 L N 1.458 122.692 121.223 0.018 0.000 2.360 83 L HA 0.836 5.176 4.340 0.000 0.000 0.271 83 L C -0.979 175.896 176.870 0.009 0.000 1.057 83 L CA -0.502 54.345 54.840 0.013 0.000 0.803 83 L CB 1.434 43.500 42.059 0.010 0.000 1.207 83 L HN 0.644 nan 8.230 nan 0.000 0.445 84 L N 4.272 125.499 121.223 0.007 0.000 2.431 84 L HA 0.859 5.199 4.340 0.000 0.000 0.266 84 L C -0.199 176.673 176.870 0.003 0.000 0.978 84 L CA 0.550 55.393 54.840 0.005 0.000 0.822 84 L CB 1.562 43.624 42.059 0.005 0.000 1.310 84 L HN 1.140 nan 8.230 nan 0.000 0.409 85 A N 0.000 122.821 122.820 0.002 0.000 0.000 85 A HA 0.000 4.320 4.320 0.000 0.000 0.000 85 A CA 0.000 52.038 52.037 0.001 0.000 0.000 85 A CB 0.000 19.000 19.000 0.001 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000