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_C 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 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N -1.909 118.314 120.200 0.039 0.000 5.006 2 E HA -0.464 3.920 4.350 0.057 0.000 0.214 2 E C 0.624 177.277 176.600 0.087 0.000 0.970 2 E CA 2.443 58.873 56.400 0.050 0.000 1.705 2 E CB -0.770 28.942 29.700 0.020 0.000 1.789 2 E HN 0.458 8.840 8.360 0.037 0.000 0.384 3 K N -1.405 119.041 120.400 0.077 0.000 2.116 3 K HA -0.147 4.254 4.320 0.134 0.000 0.203 3 K C 1.880 178.587 176.600 0.180 0.000 1.052 3 K CA 2.384 58.746 56.287 0.124 0.000 0.952 3 K CB 0.194 32.737 32.500 0.072 0.000 0.729 3 K HN 0.232 8.314 8.250 0.051 0.199 0.446 4 V N 1.284 121.260 119.914 0.104 0.000 2.302 4 V HA -0.232 3.927 4.120 0.065 0.000 0.243 4 V C 1.526 177.655 176.094 0.058 0.000 1.036 4 V CA 3.289 65.630 62.300 0.068 0.000 1.020 4 V CB -0.865 30.981 31.823 0.038 0.000 0.657 4 V HN -0.270 7.966 8.190 0.077 0.000 0.453 5 Q N -1.582 118.257 119.800 0.064 0.000 2.248 5 Q HA -0.226 4.127 4.340 0.021 0.000 0.208 5 Q C 2.962 179.003 176.000 0.069 0.000 0.984 5 Q CA 2.931 58.764 55.803 0.050 0.000 0.875 5 Q CB -1.120 27.650 28.738 0.054 0.000 0.910 5 Q HN 0.621 8.930 8.270 0.064 0.000 0.433 6 Y N 0.168 120.468 120.300 -0.000 0.000 2.286 6 Y HA -0.239 4.310 4.550 -0.001 0.000 0.293 6 Y C 1.150 177.050 175.900 -0.000 0.000 1.124 6 Y CA 2.935 61.035 58.100 -0.000 0.000 1.178 6 Y CB -0.059 38.401 38.460 -0.000 0.000 1.010 6 Y HN -0.683 7.607 8.280 0.229 0.128 0.536 7 L N -1.345 119.664 121.223 -0.356 0.000 2.068 7 L HA -0.343 3.516 4.340 -0.801 0.000 0.204 7 L C 1.739 178.452 176.870 -0.261 0.000 1.076 7 L CA 3.011 57.588 54.840 -0.437 0.000 0.753 7 L CB 0.152 42.133 42.059 -0.129 0.000 0.910 7 L HN -0.608 7.528 8.230 0.004 0.096 0.439 8 T N -2.181 112.291 114.554 -0.137 0.000 2.788 8 T HA -0.460 3.839 4.350 -0.084 0.000 0.268 8 T C 2.024 176.663 174.700 -0.101 0.000 1.044 8 T CA 3.828 65.873 62.100 -0.091 0.000 1.139 8 T CB -0.397 68.443 68.868 -0.046 0.000 0.867 8 T HN 0.473 8.658 8.240 -0.091 0.000 0.454 9 R N 0.431 120.866 120.500 -0.109 0.000 2.115 9 R HA -0.165 4.141 4.340 -0.057 0.000 0.230 9 R C 2.101 178.328 176.300 -0.122 0.000 1.111 9 R CA 2.129 58.178 56.100 -0.085 0.000 0.976 9 R CB -0.560 29.712 30.300 -0.046 0.000 0.870 9 R HN -0.493 7.705 8.270 -0.108 0.007 0.445 10 S N -0.972 114.593 115.700 -0.226 0.000 2.402 10 S HA -0.203 4.172 4.470 -0.158 0.000 0.229 10 S C 1.652 176.167 174.600 -0.141 0.000 1.021 10 S CA 2.964 61.029 58.200 -0.225 0.000 0.974 10 S CB -0.221 62.727 63.200 -0.420 0.000 0.800 10 S HN -0.492 7.515 8.310 -0.316 0.113 0.484 11 A N 2.688 125.430 122.820 -0.130 0.000 1.835 11 A HA -0.172 4.102 4.320 -0.076 0.000 0.213 11 A C 1.639 179.187 177.584 -0.060 0.000 1.210 11 A CA 2.852 54.840 52.037 -0.083 0.000 0.605 11 A CB -0.596 18.359 19.000 -0.074 0.000 0.860 11 A HN -0.535 7.409 8.150 -0.153 0.114 0.447 12 I N -1.678 118.859 120.570 -0.055 0.000 2.479 12 I HA -0.576 3.574 4.170 -0.034 0.000 0.258 12 I C 1.434 177.530 176.117 -0.035 0.000 1.165 12 I CA 3.701 64.978 61.300 -0.039 0.000 1.422 12 I CB -0.375 37.604 38.000 -0.035 0.000 1.087 12 I HN -0.457 7.715 8.210 -0.063 0.000 0.441 13 R N -1.853 118.622 120.500 -0.042 0.000 2.100 13 R HA -0.188 4.137 4.340 -0.025 0.000 0.220 13 R C 1.911 178.193 176.300 -0.029 0.000 1.091 13 R CA 2.484 58.564 56.100 -0.032 0.000 0.986 13 R CB 0.052 30.331 30.300 -0.035 0.000 0.888 13 R HN -0.468 7.631 8.270 -0.056 0.138 0.444 14 R N -2.429 118.049 120.500 -0.036 0.000 2.317 14 R HA 0.117 4.444 4.340 -0.023 0.000 0.208 14 R C 0.757 177.041 176.300 -0.027 0.000 0.914 14 R CA 1.129 57.212 56.100 -0.029 0.000 1.060 14 R CB 0.008 30.288 30.300 -0.032 0.000 1.015 14 R HN -0.357 7.793 8.270 -0.047 0.092 0.498 15 A N -1.831 120.972 122.820 -0.029 0.000 2.430 15 A HA 0.379 4.685 4.320 -0.024 0.000 0.243 15 A C -0.871 176.699 177.584 -0.022 0.000 1.254 15 A CA -0.893 51.129 52.037 -0.026 0.000 0.914 15 A CB 0.516 19.499 19.000 -0.028 0.000 0.998 15 A HN 0.242 8.210 8.150 -0.032 0.163 0.515 16 S N -1.395 114.293 115.700 -0.021 0.000 2.603 16 S HA -0.136 4.324 4.470 -0.017 0.000 0.229 16 S C 0.497 175.088 174.600 -0.016 0.000 0.972 16 S CA 1.842 60.032 58.200 -0.017 0.000 0.935 16 S CB -0.419 62.772 63.200 -0.016 0.000 0.769 16 S HN -0.084 8.148 8.310 -0.022 0.064 0.536 17 T N -4.480 110.063 114.554 -0.017 0.000 3.258 17 T HA 0.166 4.508 4.350 -0.015 0.000 0.263 17 T C -0.524 174.166 174.700 -0.018 0.000 0.983 17 T CA -0.601 61.490 62.100 -0.016 0.000 0.907 17 T CB 0.119 68.978 68.868 -0.015 0.000 1.096 17 T HN -0.316 7.787 8.240 -0.018 0.125 0.556 18 I N 0.761 121.320 120.570 -0.018 0.000 3.095 18 I HA 0.206 4.363 4.170 -0.021 0.000 0.310 18 I C -1.561 174.545 176.117 -0.019 0.000 1.196 18 I CA -1.095 60.192 61.300 -0.020 0.000 0.985 18 I CB 3.503 41.490 38.000 -0.022 0.000 1.250 18 I HN -0.784 7.331 8.210 -0.018 0.084 0.446 19 E N 3.145 123.332 120.200 -0.020 0.000 3.074 19 E HA 0.252 4.592 4.350 -0.018 0.000 0.287 19 E C -1.731 174.857 176.600 -0.020 0.000 1.194 19 E CA -0.296 56.092 56.400 -0.019 0.000 0.836 19 E CB -0.057 29.633 29.700 -0.018 0.000 1.468 19 E HN 0.222 8.569 8.360 -0.022 0.000 0.383 20 M N 2.027 121.615 119.600 -0.020 0.000 2.470 20 M HA 0.281 4.749 4.480 -0.021 0.000 0.285 20 M C -1.741 174.549 176.300 -0.018 0.000 1.213 20 M CA -2.290 52.998 55.300 -0.021 0.000 0.901 20 M CB 2.818 35.404 32.600 -0.023 0.000 1.718 20 M HN -0.451 7.827 8.290 -0.019 0.000 0.469 21 P HA 0.099 4.511 4.420 -0.014 0.000 0.271 21 P C -0.891 176.401 177.300 -0.014 0.000 1.535 21 P CA 0.287 63.378 63.100 -0.015 0.000 0.820 21 P CB -1.683 30.009 31.700 -0.014 0.000 1.606 22 Q N -2.208 117.583 119.800 -0.015 0.000 1.863 22 Q HA -0.634 3.697 4.340 -0.015 0.000 0.194 22 Q C 1.654 177.647 176.000 -0.011 0.000 2.887 22 Q CA 3.184 58.979 55.803 -0.014 0.000 0.316 22 Q CB -1.481 27.249 28.738 -0.013 0.000 0.508 22 Q HN 0.345 8.454 8.270 -0.017 0.151 0.415 23 Q N -0.836 118.958 119.800 -0.010 0.000 2.250 23 Q HA -0.400 3.937 4.340 -0.005 0.000 0.215 23 Q C 1.549 177.544 176.000 -0.008 0.000 1.002 23 Q CA 2.861 58.660 55.803 -0.007 0.000 0.910 23 Q CB -0.542 28.191 28.738 -0.008 0.000 0.939 23 Q HN 0.508 8.746 8.270 -0.010 0.026 0.416 24 A N -0.856 121.956 122.820 -0.012 0.000 1.929 24 A HA -0.185 4.127 4.320 -0.014 0.000 0.216 24 A C 2.207 179.783 177.584 -0.014 0.000 1.176 24 A CA 2.464 54.492 52.037 -0.015 0.000 0.628 24 A CB -1.248 17.739 19.000 -0.021 0.000 0.816 24 A HN 0.217 8.340 8.150 -0.014 0.018 0.444 25 R N -0.737 119.754 120.500 -0.015 0.000 2.082 25 R HA -0.399 3.928 4.340 -0.021 0.000 0.234 25 R C 2.102 178.400 176.300 -0.003 0.000 1.136 25 R CA 3.497 59.588 56.100 -0.014 0.000 0.935 25 R CB -0.356 29.934 30.300 -0.015 0.000 0.842 25 R HN 0.266 8.427 8.270 -0.015 0.100 0.430 26 Q N -1.400 118.401 119.800 0.001 0.000 1.993 26 Q HA -0.305 4.043 4.340 0.013 0.000 0.202 26 Q C 2.617 178.629 176.000 0.019 0.000 0.984 26 Q CA 3.032 58.841 55.803 0.010 0.000 0.837 26 Q CB -0.400 28.342 28.738 0.007 0.000 0.902 26 Q HN -0.545 7.723 8.270 -0.003 0.000 0.423 27 K N -0.289 120.119 120.400 0.013 0.000 2.113 27 K HA -0.285 4.048 4.320 0.022 0.000 0.208 27 K C 2.742 179.362 176.600 0.033 0.000 1.047 27 K CA 2.592 58.889 56.287 0.018 0.000 0.928 27 K CB -0.630 31.873 32.500 0.005 0.000 0.716 27 K HN -0.394 7.859 8.250 0.006 0.000 0.446 28 L N -1.083 120.157 121.223 0.027 0.000 2.027 28 L HA -0.417 3.956 4.340 0.056 0.000 0.206 28 L C 2.255 179.194 176.870 0.116 0.000 1.074 28 L CA 3.187 58.056 54.840 0.049 0.000 0.745 28 L CB -0.382 41.676 42.059 -0.001 0.000 0.898 28 L HN 0.317 8.434 8.230 0.012 0.119 0.433 29 Q N -2.078 117.772 119.800 0.083 0.000 2.061 29 Q HA -0.482 3.954 4.340 0.161 0.000 0.204 29 Q C 2.460 178.564 176.000 0.174 0.000 0.984 29 Q CA 3.730 59.610 55.803 0.130 0.000 0.846 29 Q CB -0.437 28.344 28.738 0.072 0.000 0.902 29 Q HN -0.205 8.091 8.270 0.044 0.000 0.421 30 N N -0.309 118.456 118.700 0.109 0.000 2.092 30 N HA -0.210 4.581 4.740 0.085 0.000 0.189 30 N C 2.275 177.843 175.510 0.096 0.000 1.040 30 N CA 3.078 56.181 53.050 0.088 0.000 0.845 30 N CB 0.108 38.628 38.487 0.054 0.000 1.017 30 N HN -0.648 7.780 8.380 0.080 0.000 0.426 31 L N -0.846 120.432 121.223 0.092 0.000 2.081 31 L HA -0.455 3.928 4.340 0.072 0.000 0.212 31 L C 1.959 178.914 176.870 0.141 0.000 1.080 31 L CA 2.907 57.800 54.840 0.088 0.000 0.754 31 L CB -0.382 41.707 42.059 0.049 0.000 0.893 31 L HN -0.122 8.154 8.230 0.078 0.000 0.433 32 F N 0.337 120.318 119.950 0.051 0.000 2.031 32 F HA -0.438 4.163 4.527 0.123 0.000 0.295 32 F C 1.449 177.334 175.800 0.143 0.000 1.133 32 F CA 3.632 61.691 58.000 0.098 0.000 1.188 32 F CB -0.033 38.998 39.000 0.053 0.000 0.974 32 F HN 0.181 8.520 8.300 0.278 0.128 0.473 33 I N -0.885 119.584 120.570 -0.168 0.000 2.091 33 I HA -0.720 3.151 4.170 -0.497 0.000 0.240 33 I C 1.838 177.817 176.117 -0.231 0.000 1.046 33 I CA 4.219 65.356 61.300 -0.271 0.000 1.306 33 I CB -0.384 37.607 38.000 -0.015 0.000 1.018 33 I HN -0.463 7.886 8.210 0.232 0.000 0.404 34 N N -0.745 117.906 118.700 -0.082 0.000 2.149 34 N HA -0.432 4.269 4.740 -0.065 0.000 0.188 34 N C 1.742 177.221 175.510 -0.052 0.000 1.019 34 N CA 3.137 56.160 53.050 -0.047 0.000 0.857 34 N CB -0.297 38.199 38.487 0.015 0.000 0.997 34 N HN -0.506 7.859 8.380 -0.025 0.000 0.426 35 F N 1.287 121.118 119.950 -0.199 0.000 2.171 35 F HA -0.212 4.251 4.527 -0.108 0.000 0.300 35 F C 1.501 177.147 175.800 -0.257 0.000 1.090 35 F CA 3.439 61.332 58.000 -0.179 0.000 1.293 35 F CB 0.145 39.071 39.000 -0.123 0.000 1.013 35 F HN -0.176 8.083 8.300 0.085 0.092 0.486 36 C N -0.127 118.930 119.300 -0.404 0.000 2.436 36 C HA -0.441 3.796 4.460 -0.371 0.000 0.277 36 C C 1.820 176.633 174.990 -0.294 0.000 1.241 36 C CA 4.815 63.574 59.018 -0.431 0.000 1.721 36 C CB -1.074 26.324 27.740 -0.570 0.000 2.043 36 C HN 0.589 8.306 8.230 -0.483 0.223 0.472 37 L N -0.351 120.731 121.223 -0.235 0.000 1.997 37 L HA -0.520 3.737 4.340 -0.137 0.000 0.216 37 L C 2.509 179.268 176.870 -0.185 0.000 1.074 37 L CA 3.590 58.332 54.840 -0.165 0.000 0.763 37 L CB -0.784 41.203 42.059 -0.119 0.000 0.890 37 L HN -0.244 7.844 8.230 -0.237 0.000 0.434 38 I N -1.986 118.444 120.570 -0.234 0.000 2.286 38 I HA -0.427 3.638 4.170 -0.175 0.000 0.248 38 I C 2.259 178.188 176.117 -0.313 0.000 1.115 38 I CA 3.811 64.959 61.300 -0.254 0.000 1.392 38 I CB -0.239 37.591 38.000 -0.283 0.000 1.065 38 I HN -0.499 7.568 8.210 -0.239 0.000 0.418 39 L N 0.467 121.433 121.223 -0.429 0.000 1.994 39 L HA -0.387 3.731 4.340 -0.370 0.000 0.208 39 L C 1.847 178.602 176.870 -0.193 0.000 1.071 39 L CA 3.886 58.511 54.840 -0.359 0.000 0.745 39 L CB 0.037 41.873 42.059 -0.371 0.000 0.892 39 L HN -0.107 7.621 8.230 -0.501 0.201 0.431 40 I N -1.345 119.128 120.570 -0.162 0.000 2.335 40 I HA -0.577 3.546 4.170 -0.078 0.000 0.251 40 I C 1.434 177.497 176.117 -0.089 0.000 1.129 40 I CA 4.373 65.613 61.300 -0.100 0.000 1.402 40 I CB -0.298 37.651 38.000 -0.086 0.000 1.069 40 I HN 0.478 8.468 8.210 -0.191 0.106 0.424 41 C N -0.326 118.911 119.300 -0.106 0.000 2.548 41 C HA -0.376 4.045 4.460 -0.066 0.000 0.284 41 C C 1.569 176.514 174.990 -0.075 0.000 1.252 41 C CA 5.163 64.131 59.018 -0.083 0.000 1.725 41 C CB -1.014 26.673 27.740 -0.088 0.000 2.098 41 C HN -0.471 7.573 8.230 -0.134 0.106 0.471 42 L N -1.197 119.971 121.223 -0.091 0.000 2.197 42 L HA -0.461 3.844 4.340 -0.059 0.000 0.215 42 L C 2.007 178.842 176.870 -0.057 0.000 1.095 42 L CA 3.596 58.392 54.840 -0.073 0.000 0.764 42 L CB -0.259 41.747 42.059 -0.088 0.000 0.897 42 L HN -0.576 7.583 8.230 -0.118 0.000 0.436 43 L N -1.590 119.596 121.223 -0.063 0.000 1.961 43 L HA -0.446 3.872 4.340 -0.036 0.000 0.209 43 L C 1.788 178.637 176.870 -0.034 0.000 1.075 43 L CA 3.277 58.091 54.840 -0.043 0.000 0.749 43 L CB -0.324 41.709 42.059 -0.044 0.000 0.890 43 L HN -0.514 7.530 8.230 -0.080 0.138 0.433 44 L N -2.120 119.082 121.223 -0.035 0.000 2.089 44 L HA -0.508 3.818 4.340 -0.022 0.000 0.213 44 L C 2.362 179.218 176.870 -0.025 0.000 1.079 44 L CA 3.316 58.140 54.840 -0.027 0.000 0.758 44 L CB -0.587 41.454 42.059 -0.029 0.000 0.891 44 L HN -0.407 7.798 8.230 -0.043 0.000 0.433 45 I N -2.173 118.380 120.570 -0.029 0.000 2.179 45 I HA -0.516 3.642 4.170 -0.021 0.000 0.242 45 I C 1.529 177.634 176.117 -0.019 0.000 1.088 45 I CA 4.124 65.409 61.300 -0.024 0.000 1.357 45 I CB -0.554 37.430 38.000 -0.027 0.000 1.051 45 I HN -0.227 7.950 8.210 -0.035 0.012 0.409 46 C N -0.636 118.651 119.300 -0.020 0.000 2.388 46 C HA -0.495 3.957 4.460 -0.013 0.000 0.277 46 C C 1.890 176.872 174.990 -0.012 0.000 1.210 46 C CA 5.530 64.539 59.018 -0.015 0.000 1.743 46 C CB -0.822 26.909 27.740 -0.015 0.000 2.047 46 C HN -0.451 7.681 8.230 -0.025 0.083 0.458 47 I N -0.830 119.732 120.570 -0.012 0.000 2.145 47 I HA -0.688 3.478 4.170 -0.008 0.000 0.244 47 I C 2.010 178.121 176.117 -0.009 0.000 1.075 47 I CA 4.062 65.356 61.300 -0.010 0.000 1.332 47 I CB -0.580 37.413 38.000 -0.010 0.000 1.033 47 I HN -0.621 7.580 8.210 -0.015 0.000 0.410 48 I N -0.585 119.978 120.570 -0.011 0.000 2.127 48 I HA -0.580 3.584 4.170 -0.009 0.000 0.241 48 I C 1.878 177.990 176.117 -0.009 0.000 1.075 48 I CA 4.420 65.714 61.300 -0.010 0.000 1.334 48 I CB -0.114 37.879 38.000 -0.012 0.000 1.040 48 I HN -0.385 7.817 8.210 -0.013 0.000 0.405 49 V N -1.284 118.624 119.914 -0.009 0.000 2.546 49 V HA -0.451 3.665 4.120 -0.007 0.000 0.254 49 V C 1.488 177.579 176.094 -0.006 0.000 1.076 49 V CA 3.989 66.284 62.300 -0.008 0.000 1.087 49 V CB -0.428 31.391 31.823 -0.008 0.000 0.674 49 V HN -0.086 8.097 8.190 -0.011 0.000 0.470 50 M N -1.951 117.645 119.600 -0.006 0.000 2.334 50 M HA -0.173 4.305 4.480 -0.004 0.000 0.266 50 M C 1.104 177.402 176.300 -0.004 0.000 1.082 50 M CA 1.496 56.793 55.300 -0.004 0.000 1.141 50 M CB 0.074 32.671 32.600 -0.004 0.000 1.380 50 M HN -0.514 7.610 8.290 -0.007 0.161 0.440 51 L N -2.613 118.607 121.223 -0.005 0.000 2.156 51 L HA -0.220 4.117 4.340 -0.004 0.000 0.208 51 L C 1.047 177.914 176.870 -0.004 0.000 1.095 51 L CA 0.866 55.703 54.840 -0.004 0.000 0.770 51 L CB -0.059 41.997 42.059 -0.005 0.000 0.914 51 L HN -0.542 7.579 8.230 -0.006 0.105 0.439 52 L N 0.000 121.220 121.223 -0.004 0.000 2.949 52 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 52 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 52 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 52 L HN 0.000 8.206 8.230 -0.005 0.021 0.502