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 1zll_9_D DATA FIRST_RESID 1 DATA SEQUENCE MEKVQYLTRS AIRRASTIEM PQQARQKLQN LFINFCLILI CLLLICIIVM DATA SEQUENCE LL 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 M HA 0.000 4.496 4.480 0.026 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 E N -1.857 118.370 120.200 0.045 0.000 5.006 2 E HA -0.466 3.920 4.350 0.060 0.000 0.214 2 E C 0.651 177.317 176.600 0.109 0.000 0.970 2 E CA 2.343 58.779 56.400 0.060 0.000 1.705 2 E CB -0.779 28.942 29.700 0.034 0.000 1.789 2 E HN 0.444 8.827 8.360 0.038 0.000 0.384 3 K N -1.215 119.244 120.400 0.099 0.000 2.116 3 K HA -0.150 4.308 4.320 0.231 0.000 0.203 3 K C 1.865 178.531 176.600 0.110 0.000 1.052 3 K CA 2.531 58.904 56.287 0.142 0.000 0.952 3 K CB 0.290 32.844 32.500 0.089 0.000 0.729 3 K HN 0.141 8.231 8.250 0.067 0.200 0.446 4 V N 0.590 120.541 119.914 0.060 0.000 2.302 4 V HA -0.346 3.769 4.120 -0.009 0.000 0.243 4 V C 1.578 177.687 176.094 0.025 0.000 1.036 4 V CA 4.099 66.411 62.300 0.019 0.000 1.020 4 V CB -0.353 31.477 31.823 0.012 0.000 0.657 4 V HN -0.258 7.966 8.190 0.056 0.000 0.453 5 Q N -1.690 118.142 119.800 0.053 0.000 2.248 5 Q HA -0.247 4.114 4.340 0.034 0.000 0.208 5 Q C 2.804 178.869 176.000 0.108 0.000 0.984 5 Q CA 3.191 59.030 55.803 0.060 0.000 0.875 5 Q CB -0.768 28.007 28.738 0.061 0.000 0.910 5 Q HN 0.551 8.853 8.270 0.054 0.000 0.433 6 Y N 0.318 120.618 120.300 -0.000 0.000 2.286 6 Y HA -0.214 4.336 4.550 -0.000 0.000 0.293 6 Y C 1.119 177.018 175.900 -0.000 0.000 1.124 6 Y CA 2.371 60.470 58.100 -0.000 0.000 1.178 6 Y CB -0.443 38.017 38.460 0.000 0.000 1.010 6 Y HN -0.698 7.572 8.280 0.204 0.133 0.536 7 L N -0.859 120.122 121.223 -0.403 0.000 2.068 7 L HA -0.257 3.611 4.340 -0.787 0.000 0.204 7 L C 1.833 178.565 176.870 -0.231 0.000 1.076 7 L CA 2.710 57.263 54.840 -0.478 0.000 0.753 7 L CB -0.258 41.627 42.059 -0.291 0.000 0.910 7 L HN -0.663 7.380 8.230 -0.156 0.094 0.439 8 T N -2.041 112.441 114.554 -0.119 0.000 2.788 8 T HA -0.468 3.841 4.350 -0.069 0.000 0.268 8 T C 2.130 176.802 174.700 -0.047 0.000 1.044 8 T CA 3.952 66.013 62.100 -0.066 0.000 1.139 8 T CB -0.427 68.421 68.868 -0.033 0.000 0.867 8 T HN 0.473 8.656 8.240 -0.095 0.000 0.454 9 R N 0.290 120.775 120.500 -0.026 0.000 2.115 9 R HA -0.125 4.219 4.340 0.007 0.000 0.226 9 R C 2.444 178.744 176.300 0.001 0.000 1.100 9 R CA 2.218 58.324 56.100 0.010 0.000 0.980 9 R CB -0.590 29.745 30.300 0.059 0.000 0.875 9 R HN -0.598 7.654 8.270 -0.020 0.006 0.445 10 S N -0.581 115.091 115.700 -0.047 0.000 2.402 10 S HA -0.199 4.284 4.470 0.022 0.000 0.229 10 S C 1.485 176.055 174.600 -0.049 0.000 1.021 10 S CA 3.122 61.293 58.200 -0.049 0.000 0.974 10 S CB -0.432 62.659 63.200 -0.181 0.000 0.800 10 S HN -0.528 7.600 8.310 -0.109 0.117 0.484 11 A N 2.162 124.944 122.820 -0.064 0.000 1.835 11 A HA -0.137 4.157 4.320 -0.043 0.000 0.213 11 A C 1.630 179.198 177.584 -0.026 0.000 1.210 11 A CA 2.886 54.895 52.037 -0.045 0.000 0.605 11 A CB -0.659 18.310 19.000 -0.051 0.000 0.860 11 A HN -0.520 7.468 8.150 -0.084 0.112 0.447 12 I N -2.001 118.557 120.570 -0.021 0.000 2.479 12 I HA -0.498 3.664 4.170 -0.013 0.000 0.258 12 I C 1.211 177.325 176.117 -0.006 0.000 1.165 12 I CA 3.365 64.658 61.300 -0.012 0.000 1.422 12 I CB -0.239 37.756 38.000 -0.008 0.000 1.087 12 I HN -0.482 7.712 8.210 -0.027 0.000 0.441 13 R N -2.440 118.058 120.500 -0.003 0.000 2.100 13 R HA -0.120 4.224 4.340 0.006 0.000 0.220 13 R C 1.957 178.258 176.300 0.002 0.000 1.091 13 R CA 1.634 57.737 56.100 0.005 0.000 0.986 13 R CB -0.138 30.172 30.300 0.017 0.000 0.888 13 R HN -0.667 7.553 8.270 -0.006 0.046 0.444 14 R N -1.630 118.868 120.500 -0.003 0.000 2.317 14 R HA 0.052 4.392 4.340 -0.001 0.000 0.208 14 R C 0.154 176.448 176.300 -0.009 0.000 0.914 14 R CA 0.554 56.651 56.100 -0.005 0.000 1.060 14 R CB 0.387 30.683 30.300 -0.007 0.000 1.015 14 R HN -0.268 7.903 8.270 -0.008 0.094 0.498 15 A N -3.100 119.713 122.820 -0.011 0.000 2.430 15 A HA 0.270 4.582 4.320 -0.013 0.000 0.243 15 A C -0.549 177.028 177.584 -0.011 0.000 1.254 15 A CA -0.488 51.541 52.037 -0.013 0.000 0.914 15 A CB -0.167 18.823 19.000 -0.016 0.000 0.998 15 A HN 0.125 8.104 8.150 -0.011 0.164 0.515 16 S N -1.017 114.678 115.700 -0.008 0.000 2.603 16 S HA -0.163 4.302 4.470 -0.007 0.000 0.229 16 S C 0.439 175.035 174.600 -0.008 0.000 0.972 16 S CA 1.542 59.738 58.200 -0.007 0.000 0.935 16 S CB -0.495 62.703 63.200 -0.004 0.000 0.769 16 S HN -0.251 7.992 8.310 -0.006 0.063 0.536 17 T N -2.796 111.752 114.554 -0.009 0.000 3.258 17 T HA 0.180 4.524 4.350 -0.010 0.000 0.263 17 T C -0.382 174.310 174.700 -0.013 0.000 0.983 17 T CA -0.409 61.685 62.100 -0.010 0.000 0.907 17 T CB -0.207 68.656 68.868 -0.010 0.000 1.096 17 T HN -0.101 8.023 8.240 -0.009 0.110 0.556 18 I N 1.493 122.055 120.570 -0.014 0.000 3.074 18 I HA 0.172 4.331 4.170 -0.019 0.000 0.310 18 I C -1.730 174.377 176.117 -0.016 0.000 1.153 18 I CA -1.119 60.171 61.300 -0.017 0.000 0.993 18 I CB 3.207 41.196 38.000 -0.018 0.000 1.237 18 I HN -0.864 7.254 8.210 -0.013 0.085 0.443 19 E N 2.409 122.598 120.200 -0.019 0.000 3.074 19 E HA 0.259 4.600 4.350 -0.015 0.000 0.287 19 E C -1.458 175.130 176.600 -0.019 0.000 1.194 19 E CA -0.314 56.076 56.400 -0.017 0.000 0.836 19 E CB -0.038 29.652 29.700 -0.017 0.000 1.468 19 E HN 0.195 8.542 8.360 -0.021 0.000 0.383 20 M N 2.161 121.750 119.600 -0.018 0.000 2.470 20 M HA 0.273 4.741 4.480 -0.019 0.000 0.285 20 M C -1.676 174.615 176.300 -0.015 0.000 1.213 20 M CA -2.313 52.976 55.300 -0.019 0.000 0.901 20 M CB 2.809 35.396 32.600 -0.022 0.000 1.718 20 M HN -0.419 7.861 8.290 -0.017 0.000 0.469 21 P HA -0.005 4.409 4.420 -0.010 0.000 0.271 21 P C -0.624 176.670 177.300 -0.009 0.000 1.535 21 P CA -0.126 62.968 63.100 -0.010 0.000 0.820 21 P CB -0.976 30.718 31.700 -0.009 0.000 1.606 22 Q N -1.428 118.365 119.800 -0.011 0.000 1.863 22 Q HA -0.654 3.679 4.340 -0.012 0.000 0.194 22 Q C 1.792 177.787 176.000 -0.007 0.000 2.887 22 Q CA 2.900 58.697 55.803 -0.010 0.000 0.316 22 Q CB -1.740 26.992 28.738 -0.009 0.000 0.508 22 Q HN 0.223 8.334 8.270 -0.013 0.151 0.415 23 Q N 0.139 119.936 119.800 -0.005 0.000 2.250 23 Q HA -0.329 4.011 4.340 0.001 0.000 0.215 23 Q C 1.789 177.788 176.000 -0.001 0.000 1.002 23 Q CA 2.933 58.736 55.803 -0.001 0.000 0.910 23 Q CB -0.608 28.130 28.738 -0.000 0.000 0.939 23 Q HN 0.274 8.515 8.270 -0.005 0.026 0.416 24 A N -2.879 119.938 122.820 -0.005 0.000 1.929 24 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 24 A C 2.172 179.752 177.584 -0.008 0.000 1.176 24 A CA 2.504 54.537 52.037 -0.007 0.000 0.628 24 A CB -1.044 17.947 19.000 -0.015 0.000 0.816 24 A HN 0.256 8.383 8.150 -0.008 0.018 0.444 25 R N -0.672 119.822 120.500 -0.011 0.000 2.097 25 R HA -0.455 3.873 4.340 -0.020 0.000 0.236 25 R C 2.189 178.489 176.300 0.001 0.000 1.135 25 R CA 3.801 59.894 56.100 -0.012 0.000 0.934 25 R CB -0.243 30.049 30.300 -0.013 0.000 0.846 25 R HN 0.173 8.341 8.270 -0.012 0.095 0.431 26 Q N -1.752 118.051 119.800 0.005 0.000 1.993 26 Q HA -0.291 4.058 4.340 0.016 0.000 0.202 26 Q C 2.692 178.707 176.000 0.026 0.000 0.984 26 Q CA 3.033 58.844 55.803 0.014 0.000 0.837 26 Q CB -0.445 28.299 28.738 0.010 0.000 0.902 26 Q HN -0.614 7.656 8.270 0.001 0.000 0.423 27 K N -0.847 119.567 120.400 0.023 0.000 2.113 27 K HA -0.303 4.039 4.320 0.036 0.000 0.208 27 K C 2.816 179.447 176.600 0.050 0.000 1.047 27 K CA 2.639 58.946 56.287 0.033 0.000 0.928 27 K CB -0.350 32.164 32.500 0.024 0.000 0.716 27 K HN -0.397 7.862 8.250 0.015 0.000 0.446 28 L N -1.233 120.015 121.223 0.040 0.000 2.027 28 L HA -0.365 4.019 4.340 0.073 0.000 0.206 28 L C 2.164 179.106 176.870 0.121 0.000 1.074 28 L CA 3.426 58.301 54.840 0.058 0.000 0.745 28 L CB -0.299 41.759 42.059 -0.001 0.000 0.898 28 L HN 0.313 8.437 8.230 0.022 0.119 0.433 29 Q N -1.015 118.837 119.800 0.087 0.000 2.061 29 Q HA -0.534 3.908 4.340 0.170 0.000 0.204 29 Q C 2.175 178.272 176.000 0.162 0.000 0.984 29 Q CA 3.415 59.296 55.803 0.130 0.000 0.846 29 Q CB -0.596 28.186 28.738 0.073 0.000 0.902 29 Q HN -0.090 8.209 8.270 0.049 0.000 0.421 30 N N -0.011 118.753 118.700 0.105 0.000 2.092 30 N HA -0.233 4.553 4.740 0.076 0.000 0.189 30 N C 2.206 177.774 175.510 0.096 0.000 1.040 30 N CA 2.918 56.019 53.050 0.084 0.000 0.845 30 N CB 0.218 38.738 38.487 0.055 0.000 1.017 30 N HN -0.679 7.750 8.380 0.081 0.000 0.426 31 L N -0.784 120.503 121.223 0.106 0.000 2.081 31 L HA -0.454 3.947 4.340 0.103 0.000 0.212 31 L C 2.026 179.001 176.870 0.175 0.000 1.080 31 L CA 2.880 57.795 54.840 0.125 0.000 0.754 31 L CB -0.428 41.700 42.059 0.115 0.000 0.893 31 L HN -0.112 8.174 8.230 0.094 0.000 0.433 32 F N 0.319 120.307 119.950 0.062 0.000 2.031 32 F HA -0.430 4.136 4.527 0.064 0.000 0.295 32 F C 1.524 177.400 175.800 0.127 0.000 1.133 32 F CA 3.484 61.526 58.000 0.071 0.000 1.188 32 F CB -0.087 38.920 39.000 0.012 0.000 0.974 32 F HN 0.171 8.510 8.300 0.280 0.129 0.473 33 I N -0.698 119.758 120.570 -0.189 0.000 2.091 33 I HA -0.740 3.161 4.170 -0.448 0.000 0.240 33 I C 2.062 178.050 176.117 -0.216 0.000 1.046 33 I CA 4.424 65.568 61.300 -0.261 0.000 1.306 33 I CB -0.402 37.578 38.000 -0.034 0.000 1.018 33 I HN -0.509 7.795 8.210 0.158 0.000 0.404 34 N N -1.088 117.560 118.700 -0.086 0.000 2.149 34 N HA -0.406 4.287 4.740 -0.079 0.000 0.188 34 N C 2.280 177.736 175.510 -0.089 0.000 1.019 34 N CA 3.500 56.511 53.050 -0.066 0.000 0.857 34 N CB -0.131 38.347 38.487 -0.014 0.000 0.997 34 N HN -0.626 7.735 8.380 -0.032 0.000 0.426 35 F N 2.090 121.922 119.950 -0.197 0.000 2.171 35 F HA -0.278 4.186 4.527 -0.106 0.000 0.300 35 F C 1.520 177.167 175.800 -0.256 0.000 1.090 35 F CA 3.820 61.713 58.000 -0.178 0.000 1.293 35 F CB 0.172 39.100 39.000 -0.120 0.000 1.013 35 F HN -0.052 8.190 8.300 0.068 0.099 0.486 36 C N -0.200 118.961 119.300 -0.233 0.000 2.436 36 C HA -0.421 3.963 4.460 -0.127 0.000 0.277 36 C C 1.912 176.801 174.990 -0.168 0.000 1.241 36 C CA 4.244 63.105 59.018 -0.262 0.000 1.721 36 C CB -1.373 26.082 27.740 -0.474 0.000 2.043 36 C HN 0.612 8.380 8.230 -0.403 0.220 0.472 37 L N -0.386 120.737 121.223 -0.167 0.000 1.990 37 L HA -0.493 3.788 4.340 -0.098 0.000 0.213 37 L C 2.548 179.333 176.870 -0.142 0.000 1.072 37 L CA 3.572 58.337 54.840 -0.124 0.000 0.755 37 L CB -0.755 41.240 42.059 -0.106 0.000 0.889 37 L HN -0.209 7.909 8.230 -0.186 0.000 0.432 38 I N -2.656 117.791 120.570 -0.205 0.000 2.315 38 I HA -0.431 3.633 4.170 -0.176 0.000 0.248 38 I C 2.196 178.172 176.117 -0.235 0.000 1.117 38 I CA 3.212 64.366 61.300 -0.243 0.000 1.404 38 I CB -0.852 36.930 38.000 -0.362 0.000 1.071 38 I HN -0.530 7.545 8.210 -0.226 0.000 0.419 39 L N 0.772 121.848 121.223 -0.244 0.000 1.994 39 L HA -0.339 3.922 4.340 -0.132 0.000 0.208 39 L C 1.870 178.706 176.870 -0.056 0.000 1.071 39 L CA 3.563 58.335 54.840 -0.114 0.000 0.745 39 L CB -0.184 41.897 42.059 0.037 0.000 0.892 39 L HN -0.049 7.815 8.230 -0.277 0.200 0.431 40 I N -1.360 119.179 120.570 -0.052 0.000 2.335 40 I HA -0.585 3.578 4.170 -0.011 0.000 0.251 40 I C 1.514 177.608 176.117 -0.039 0.000 1.129 40 I CA 4.429 65.710 61.300 -0.032 0.000 1.402 40 I CB -0.431 37.550 38.000 -0.032 0.000 1.069 40 I HN 0.466 8.528 8.210 -0.069 0.106 0.424 41 C N -0.349 118.914 119.300 -0.060 0.000 2.491 41 C HA -0.397 4.037 4.460 -0.043 0.000 0.283 41 C C 1.586 176.548 174.990 -0.048 0.000 1.238 41 C CA 5.390 64.375 59.018 -0.055 0.000 1.735 41 C CB -0.950 26.747 27.740 -0.071 0.000 2.080 41 C HN -0.442 7.643 8.230 -0.081 0.097 0.463 42 L N -1.339 119.847 121.223 -0.060 0.000 2.211 42 L HA -0.436 3.880 4.340 -0.041 0.000 0.216 42 L C 2.119 178.974 176.870 -0.025 0.000 1.092 42 L CA 3.511 58.324 54.840 -0.045 0.000 0.767 42 L CB -0.376 41.650 42.059 -0.055 0.000 0.894 42 L HN -0.539 7.641 8.230 -0.083 0.000 0.437 43 L N -1.275 119.936 121.223 -0.021 0.000 1.961 43 L HA -0.349 3.991 4.340 -0.000 0.000 0.209 43 L C 2.060 178.925 176.870 -0.008 0.000 1.075 43 L CA 3.036 57.872 54.840 -0.006 0.000 0.749 43 L CB -1.188 40.871 42.059 0.001 0.000 0.890 43 L HN -0.458 7.617 8.230 -0.030 0.137 0.433 44 L N -1.720 119.497 121.223 -0.011 0.000 2.089 44 L HA -0.515 3.821 4.340 -0.006 0.000 0.213 44 L C 2.465 179.329 176.870 -0.010 0.000 1.079 44 L CA 3.509 58.343 54.840 -0.010 0.000 0.758 44 L CB -0.313 41.738 42.059 -0.013 0.000 0.891 44 L HN -0.353 7.868 8.230 -0.015 0.000 0.433 45 I N -2.032 118.529 120.570 -0.014 0.000 2.226 45 I HA -0.515 3.647 4.170 -0.013 0.000 0.245 45 I C 1.439 177.551 176.117 -0.009 0.000 1.100 45 I CA 4.302 65.594 61.300 -0.013 0.000 1.374 45 I CB -0.412 37.578 38.000 -0.018 0.000 1.057 45 I HN -0.209 7.978 8.210 -0.018 0.012 0.413 46 C N -0.610 118.686 119.300 -0.007 0.000 2.388 46 C HA -0.488 3.970 4.460 -0.003 0.000 0.277 46 C C 1.888 176.877 174.990 -0.002 0.000 1.210 46 C CA 5.542 64.558 59.018 -0.003 0.000 1.743 46 C CB -0.824 26.916 27.740 0.000 0.000 2.047 46 C HN -0.448 7.693 8.230 -0.009 0.084 0.458 47 I N -0.772 119.797 120.570 -0.001 0.000 2.145 47 I HA -0.685 3.486 4.170 0.002 0.000 0.244 47 I C 1.974 178.090 176.117 -0.001 0.000 1.075 47 I CA 4.101 65.401 61.300 0.000 0.000 1.332 47 I CB -0.536 37.464 38.000 0.000 0.000 1.033 47 I HN -0.618 7.592 8.210 -0.001 0.000 0.410 48 I N -1.010 119.558 120.570 -0.003 0.000 2.127 48 I HA -0.577 3.591 4.170 -0.003 0.000 0.241 48 I C 1.986 178.102 176.117 -0.003 0.000 1.075 48 I CA 4.392 65.690 61.300 -0.004 0.000 1.334 48 I CB -0.326 37.671 38.000 -0.006 0.000 1.040 48 I HN -0.386 7.824 8.210 -0.004 -0.003 0.405 49 V N -1.526 118.386 119.914 -0.004 0.000 2.546 49 V HA -0.442 3.676 4.120 -0.003 0.000 0.254 49 V C 1.542 177.635 176.094 -0.002 0.000 1.076 49 V CA 4.082 66.380 62.300 -0.003 0.000 1.087 49 V CB -0.517 31.304 31.823 -0.003 0.000 0.674 49 V HN -0.064 8.124 8.190 -0.005 0.000 0.470 50 M N -2.259 117.341 119.600 -0.001 0.000 2.334 50 M HA -0.221 4.259 4.480 0.000 0.000 0.266 50 M C 1.208 177.508 176.300 0.000 0.000 1.082 50 M CA 2.457 57.757 55.300 0.000 0.000 1.141 50 M CB 0.375 32.976 32.600 0.001 0.000 1.380 50 M HN -0.518 7.611 8.290 -0.001 0.161 0.440 51 L N -2.023 119.199 121.223 -0.001 0.000 2.156 51 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 51 L C 1.055 177.925 176.870 -0.001 0.000 1.095 51 L CA 1.093 55.933 54.840 -0.001 0.000 0.770 51 L CB -0.076 41.982 42.059 -0.001 0.000 0.914 51 L HN -0.578 7.549 8.230 -0.001 0.102 0.439 52 L N 0.000 121.222 121.223 -0.001 0.000 2.949 52 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 52 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 52 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 52 L HN 0.000 8.209 8.230 -0.002 0.020 0.502