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_B 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 4.495 4.480 0.024 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.027 0.000 1.302 2 E N -3.638 116.586 120.200 0.041 0.000 5.006 2 E HA -0.499 3.886 4.350 0.058 0.000 0.214 2 E C 1.015 177.672 176.600 0.094 0.000 0.970 2 E CA 2.316 58.747 56.400 0.053 0.000 1.705 2 E CB -2.090 27.624 29.700 0.023 0.000 1.789 2 E HN 0.549 8.932 8.360 0.037 0.000 0.384 3 K N -0.751 119.700 120.400 0.086 0.000 2.116 3 K HA -0.132 4.294 4.320 0.176 0.000 0.203 3 K C 1.927 178.634 176.600 0.177 0.000 1.052 3 K CA 2.553 58.925 56.287 0.142 0.000 0.952 3 K CB 0.275 32.827 32.500 0.087 0.000 0.729 3 K HN 0.142 8.226 8.250 0.058 0.201 0.446 4 V N -0.130 119.843 119.914 0.097 0.000 2.302 4 V HA -0.363 3.785 4.120 0.046 0.000 0.243 4 V C 1.587 177.708 176.094 0.045 0.000 1.036 4 V CA 3.742 66.076 62.300 0.056 0.000 1.020 4 V CB -0.108 31.734 31.823 0.031 0.000 0.657 4 V HN -0.341 7.894 8.190 0.075 0.000 0.453 5 Q N -0.564 119.271 119.800 0.058 0.000 2.248 5 Q HA -0.275 4.076 4.340 0.019 0.000 0.208 5 Q C 2.283 178.324 176.000 0.069 0.000 0.984 5 Q CA 3.190 59.022 55.803 0.048 0.000 0.875 5 Q CB -0.325 28.445 28.738 0.054 0.000 0.910 5 Q HN 0.391 8.697 8.270 0.060 0.000 0.433 6 Y N -0.979 119.321 120.300 -0.001 0.000 2.286 6 Y HA -0.230 4.319 4.550 -0.001 0.000 0.293 6 Y C 0.924 176.823 175.900 -0.001 0.000 1.124 6 Y CA 2.934 61.033 58.100 -0.001 0.000 1.178 6 Y CB -0.126 38.334 38.460 -0.001 0.000 1.010 6 Y HN -0.674 7.606 8.280 0.219 0.131 0.536 7 L N -1.241 119.720 121.223 -0.436 0.000 2.068 7 L HA -0.309 3.504 4.340 -0.879 0.000 0.204 7 L C 1.980 178.681 176.870 -0.282 0.000 1.076 7 L CA 3.230 57.768 54.840 -0.504 0.000 0.753 7 L CB 0.122 42.060 42.059 -0.200 0.000 0.910 7 L HN -0.793 7.303 8.230 -0.071 0.092 0.439 8 T N -2.056 112.408 114.554 -0.151 0.000 2.788 8 T HA -0.429 3.867 4.350 -0.091 0.000 0.268 8 T C 1.994 176.635 174.700 -0.099 0.000 1.044 8 T CA 4.201 66.243 62.100 -0.096 0.000 1.139 8 T CB -0.541 68.296 68.868 -0.051 0.000 0.867 8 T HN 0.454 8.628 8.240 -0.110 0.000 0.454 9 R N 0.681 121.120 120.500 -0.102 0.000 2.115 9 R HA -0.115 4.197 4.340 -0.048 0.000 0.226 9 R C 2.253 178.492 176.300 -0.101 0.000 1.100 9 R CA 2.114 58.171 56.100 -0.071 0.000 0.980 9 R CB -0.836 29.448 30.300 -0.027 0.000 0.875 9 R HN -0.542 7.658 8.270 -0.103 0.008 0.445 10 S N -0.853 114.729 115.700 -0.197 0.000 2.402 10 S HA -0.194 4.203 4.470 -0.121 0.000 0.229 10 S C 1.585 176.109 174.600 -0.126 0.000 1.021 10 S CA 3.013 61.097 58.200 -0.193 0.000 0.974 10 S CB -0.357 62.617 63.200 -0.377 0.000 0.800 10 S HN -0.495 7.530 8.310 -0.287 0.113 0.484 11 A N 2.334 125.081 122.820 -0.122 0.000 1.835 11 A HA -0.147 4.129 4.320 -0.074 0.000 0.213 11 A C 1.753 179.303 177.584 -0.057 0.000 1.210 11 A CA 2.787 54.776 52.037 -0.080 0.000 0.605 11 A CB -0.597 18.358 19.000 -0.075 0.000 0.860 11 A HN -0.540 7.405 8.150 -0.147 0.117 0.447 12 I N -1.441 119.097 120.570 -0.052 0.000 2.479 12 I HA -0.572 3.579 4.170 -0.032 0.000 0.258 12 I C 1.639 177.738 176.117 -0.031 0.000 1.165 12 I CA 3.663 64.942 61.300 -0.036 0.000 1.422 12 I CB -0.348 37.633 38.000 -0.032 0.000 1.087 12 I HN -0.403 7.771 8.210 -0.060 0.000 0.441 13 R N -1.461 119.017 120.500 -0.036 0.000 2.100 13 R HA -0.131 4.197 4.340 -0.019 0.000 0.220 13 R C 2.212 178.498 176.300 -0.024 0.000 1.091 13 R CA 2.164 58.249 56.100 -0.026 0.000 0.986 13 R CB -0.038 30.248 30.300 -0.024 0.000 0.888 13 R HN -0.532 7.664 8.270 -0.048 0.045 0.444 14 R N -2.930 117.551 120.500 -0.031 0.000 2.317 14 R HA 0.071 4.400 4.340 -0.019 0.000 0.208 14 R C 0.821 177.106 176.300 -0.025 0.000 0.914 14 R CA 0.517 56.601 56.100 -0.025 0.000 1.060 14 R CB 0.238 30.521 30.300 -0.029 0.000 1.015 14 R HN -0.272 7.883 8.270 -0.041 0.091 0.498 15 A N -1.492 121.312 122.820 -0.027 0.000 2.430 15 A HA 0.322 4.627 4.320 -0.025 0.000 0.243 15 A C -0.691 176.880 177.584 -0.022 0.000 1.254 15 A CA -0.561 51.461 52.037 -0.026 0.000 0.914 15 A CB 0.525 19.508 19.000 -0.029 0.000 0.998 15 A HN 0.166 8.134 8.150 -0.030 0.163 0.515 16 S N -1.397 114.291 115.700 -0.020 0.000 2.603 16 S HA -0.128 4.332 4.470 -0.017 0.000 0.229 16 S C 0.443 175.034 174.600 -0.016 0.000 0.972 16 S CA 1.759 59.949 58.200 -0.017 0.000 0.935 16 S CB -0.527 62.664 63.200 -0.014 0.000 0.769 16 S HN -0.101 8.133 8.310 -0.020 0.063 0.536 17 T N -3.870 110.674 114.554 -0.017 0.000 3.258 17 T HA 0.170 4.510 4.350 -0.015 0.000 0.263 17 T C -0.577 174.111 174.700 -0.019 0.000 0.983 17 T CA -0.616 61.474 62.100 -0.017 0.000 0.907 17 T CB 0.040 68.898 68.868 -0.016 0.000 1.096 17 T HN -0.316 7.804 8.240 -0.018 0.109 0.556 18 I N 0.225 120.783 120.570 -0.020 0.000 3.095 18 I HA 0.173 4.329 4.170 -0.024 0.000 0.310 18 I C -1.545 174.560 176.117 -0.021 0.000 1.196 18 I CA -0.847 60.440 61.300 -0.022 0.000 0.985 18 I CB 3.477 41.462 38.000 -0.024 0.000 1.250 18 I HN -0.775 7.339 8.210 -0.019 0.084 0.446 19 E N 4.270 124.457 120.200 -0.023 0.000 2.908 19 E HA 0.272 4.610 4.350 -0.019 0.000 0.291 19 E C -1.528 175.058 176.600 -0.023 0.000 1.154 19 E CA -0.102 56.286 56.400 -0.021 0.000 0.784 19 E CB 0.507 30.196 29.700 -0.020 0.000 1.500 19 E HN 0.233 8.578 8.360 -0.025 0.000 0.382 20 M N 1.437 121.024 119.600 -0.022 0.000 2.470 20 M HA 0.307 4.772 4.480 -0.023 0.000 0.285 20 M C -1.811 174.478 176.300 -0.020 0.000 1.213 20 M CA -1.972 53.314 55.300 -0.023 0.000 0.901 20 M CB 2.594 35.177 32.600 -0.027 0.000 1.718 20 M HN -0.438 7.840 8.290 -0.021 0.000 0.469 21 P HA 0.050 4.462 4.420 -0.015 0.000 0.271 21 P C -0.648 176.643 177.300 -0.015 0.000 1.535 21 P CA -0.184 62.907 63.100 -0.015 0.000 0.820 21 P CB -1.201 30.491 31.700 -0.014 0.000 1.606 22 Q N -2.126 117.664 119.800 -0.017 0.000 1.863 22 Q HA -0.673 3.656 4.340 -0.018 0.000 0.194 22 Q C 1.779 177.771 176.000 -0.013 0.000 2.887 22 Q CA 3.200 58.994 55.803 -0.016 0.000 0.316 22 Q CB -1.532 27.198 28.738 -0.014 0.000 0.508 22 Q HN 0.267 8.376 8.270 -0.019 0.150 0.415 23 Q N -0.495 119.299 119.800 -0.011 0.000 2.224 23 Q HA -0.396 3.941 4.340 -0.005 0.000 0.213 23 Q C 1.823 177.818 176.000 -0.008 0.000 0.998 23 Q CA 2.961 58.759 55.803 -0.007 0.000 0.895 23 Q CB -0.301 28.433 28.738 -0.007 0.000 0.926 23 Q HN 0.394 8.630 8.270 -0.011 0.027 0.417 24 A N -2.351 120.461 122.820 -0.013 0.000 1.929 24 A HA -0.140 4.172 4.320 -0.013 0.000 0.216 24 A C 1.608 179.182 177.584 -0.017 0.000 1.176 24 A CA 2.544 54.572 52.037 -0.016 0.000 0.628 24 A CB -1.115 17.872 19.000 -0.023 0.000 0.816 24 A HN 0.227 8.351 8.150 -0.015 0.018 0.444 25 R N -0.801 119.687 120.500 -0.020 0.000 2.082 25 R HA -0.442 3.880 4.340 -0.031 0.000 0.234 25 R C 1.729 178.023 176.300 -0.010 0.000 1.136 25 R CA 3.363 59.450 56.100 -0.022 0.000 0.935 25 R CB -0.709 29.577 30.300 -0.022 0.000 0.842 25 R HN 0.294 8.454 8.270 -0.019 0.099 0.430 26 Q N -0.643 119.154 119.800 -0.004 0.000 1.993 26 Q HA -0.260 4.085 4.340 0.008 0.000 0.202 26 Q C 2.549 178.559 176.000 0.017 0.000 0.984 26 Q CA 3.118 58.925 55.803 0.006 0.000 0.837 26 Q CB -0.423 28.318 28.738 0.005 0.000 0.902 26 Q HN -0.515 7.751 8.270 -0.007 0.000 0.423 27 K N -0.102 120.306 120.400 0.013 0.000 2.113 27 K HA -0.306 4.030 4.320 0.027 0.000 0.208 27 K C 2.893 179.514 176.600 0.036 0.000 1.047 27 K CA 2.953 59.253 56.287 0.022 0.000 0.928 27 K CB -0.571 31.936 32.500 0.011 0.000 0.716 27 K HN -0.438 7.816 8.250 0.006 0.000 0.446 28 L N -1.006 120.233 121.223 0.025 0.000 2.027 28 L HA -0.381 3.994 4.340 0.057 0.000 0.206 28 L C 2.012 178.941 176.870 0.099 0.000 1.074 28 L CA 3.225 58.090 54.840 0.042 0.000 0.745 28 L CB -0.354 41.695 42.059 -0.016 0.000 0.898 28 L HN 0.320 8.436 8.230 0.008 0.119 0.433 29 Q N -0.889 118.949 119.800 0.062 0.000 2.061 29 Q HA -0.517 3.888 4.340 0.109 0.000 0.204 29 Q C 2.040 178.132 176.000 0.154 0.000 0.984 29 Q CA 4.027 59.889 55.803 0.098 0.000 0.846 29 Q CB -0.120 28.647 28.738 0.049 0.000 0.902 29 Q HN -0.209 8.077 8.270 0.027 0.000 0.421 30 N N -0.351 118.411 118.700 0.104 0.000 2.092 30 N HA -0.235 4.560 4.740 0.092 0.000 0.189 30 N C 2.262 177.839 175.510 0.112 0.000 1.040 30 N CA 3.323 56.429 53.050 0.094 0.000 0.845 30 N CB 0.089 38.611 38.487 0.059 0.000 1.017 30 N HN -0.665 7.761 8.380 0.076 0.000 0.426 31 L N -0.569 120.719 121.223 0.108 0.000 2.081 31 L HA -0.459 3.940 4.340 0.099 0.000 0.212 31 L C 1.923 178.895 176.870 0.171 0.000 1.080 31 L CA 3.119 58.028 54.840 0.115 0.000 0.754 31 L CB -0.236 41.872 42.059 0.081 0.000 0.893 31 L HN -0.141 8.142 8.230 0.089 0.000 0.433 32 F N 0.098 120.080 119.950 0.053 0.000 2.031 32 F HA -0.454 4.127 4.527 0.091 0.000 0.295 32 F C 1.509 177.391 175.800 0.136 0.000 1.133 32 F CA 3.921 61.971 58.000 0.084 0.000 1.188 32 F CB 0.029 39.049 39.000 0.033 0.000 0.974 32 F HN 0.151 8.495 8.300 0.289 0.130 0.473 33 I N -1.028 119.590 120.570 0.081 0.000 2.091 33 I HA -0.712 3.374 4.170 -0.140 0.000 0.240 33 I C 1.798 177.849 176.117 -0.109 0.000 1.046 33 I CA 4.233 65.503 61.300 -0.050 0.000 1.306 33 I CB -0.294 37.749 38.000 0.072 0.000 1.018 33 I HN -0.455 7.950 8.210 0.324 0.000 0.404 34 N N -0.705 117.982 118.700 -0.022 0.000 2.149 34 N HA -0.428 4.285 4.740 -0.045 0.000 0.188 34 N C 1.735 177.210 175.510 -0.059 0.000 1.019 34 N CA 3.133 56.168 53.050 -0.026 0.000 0.857 34 N CB -0.329 38.172 38.487 0.022 0.000 0.997 34 N HN -0.493 7.904 8.380 0.029 0.000 0.426 35 F N 1.156 120.992 119.950 -0.190 0.000 2.171 35 F HA -0.235 4.214 4.527 -0.130 0.000 0.300 35 F C 1.504 177.126 175.800 -0.297 0.000 1.090 35 F CA 3.745 61.619 58.000 -0.210 0.000 1.293 35 F CB 0.249 39.131 39.000 -0.197 0.000 1.013 35 F HN -0.216 8.042 8.300 0.095 0.099 0.486 36 C N -0.193 118.898 119.300 -0.348 0.000 2.436 36 C HA -0.453 3.806 4.460 -0.336 0.000 0.277 36 C C 1.704 176.544 174.990 -0.251 0.000 1.241 36 C CA 5.287 64.082 59.018 -0.371 0.000 1.721 36 C CB -0.814 26.662 27.740 -0.440 0.000 2.043 36 C HN 0.574 8.344 8.230 -0.395 0.223 0.472 37 L N -0.332 120.771 121.223 -0.199 0.000 2.013 37 L HA -0.514 3.755 4.340 -0.118 0.000 0.212 37 L C 2.492 179.254 176.870 -0.180 0.000 1.073 37 L CA 3.611 58.362 54.840 -0.147 0.000 0.753 37 L CB -0.770 41.224 42.059 -0.108 0.000 0.890 37 L HN -0.237 7.879 8.230 -0.190 0.000 0.432 38 I N -1.983 118.439 120.570 -0.247 0.000 2.315 38 I HA -0.433 3.619 4.170 -0.198 0.000 0.248 38 I C 2.180 178.107 176.117 -0.318 0.000 1.117 38 I CA 3.848 64.979 61.300 -0.282 0.000 1.404 38 I CB -0.266 37.517 38.000 -0.362 0.000 1.071 38 I HN -0.510 7.542 8.210 -0.263 0.000 0.419 39 L N 0.638 121.620 121.223 -0.402 0.000 1.994 39 L HA -0.392 3.761 4.340 -0.312 0.000 0.208 39 L C 1.779 178.552 176.870 -0.161 0.000 1.071 39 L CA 3.908 58.568 54.840 -0.299 0.000 0.745 39 L CB 0.046 41.955 42.059 -0.251 0.000 0.892 39 L HN -0.115 7.634 8.230 -0.464 0.202 0.431 40 I N -1.393 119.095 120.570 -0.137 0.000 2.335 40 I HA -0.586 3.546 4.170 -0.063 0.000 0.251 40 I C 1.501 177.570 176.117 -0.080 0.000 1.129 40 I CA 4.387 65.636 61.300 -0.085 0.000 1.402 40 I CB -0.387 37.569 38.000 -0.073 0.000 1.069 40 I HN 0.450 8.456 8.210 -0.163 0.106 0.424 41 C N -0.374 118.866 119.300 -0.099 0.000 2.491 41 C HA -0.403 4.019 4.460 -0.064 0.000 0.283 41 C C 1.596 176.541 174.990 -0.074 0.000 1.238 41 C CA 5.382 64.352 59.018 -0.081 0.000 1.735 41 C CB -0.962 26.723 27.740 -0.092 0.000 2.080 41 C HN -0.448 7.610 8.230 -0.126 0.096 0.463 42 L N -1.311 119.857 121.223 -0.091 0.000 2.197 42 L HA -0.458 3.845 4.340 -0.061 0.000 0.215 42 L C 2.012 178.850 176.870 -0.053 0.000 1.095 42 L CA 3.558 58.354 54.840 -0.073 0.000 0.764 42 L CB -0.261 41.744 42.059 -0.089 0.000 0.897 42 L HN -0.558 7.600 8.230 -0.120 0.000 0.436 43 L N -1.431 119.759 121.223 -0.055 0.000 1.961 43 L HA -0.453 3.870 4.340 -0.028 0.000 0.209 43 L C 1.813 178.666 176.870 -0.029 0.000 1.075 43 L CA 3.283 58.101 54.840 -0.036 0.000 0.749 43 L CB -0.329 41.710 42.059 -0.034 0.000 0.890 43 L HN -0.508 7.540 8.230 -0.071 0.139 0.433 44 L N -1.812 119.393 121.223 -0.031 0.000 2.089 44 L HA -0.510 3.819 4.340 -0.019 0.000 0.213 44 L C 2.367 179.223 176.870 -0.023 0.000 1.079 44 L CA 3.343 58.169 54.840 -0.024 0.000 0.758 44 L CB -0.348 41.695 42.059 -0.026 0.000 0.891 44 L HN -0.383 7.824 8.230 -0.037 0.000 0.433 45 I N -2.166 118.388 120.570 -0.027 0.000 2.226 45 I HA -0.519 3.638 4.170 -0.021 0.000 0.245 45 I C 1.491 177.597 176.117 -0.019 0.000 1.100 45 I CA 4.149 65.434 61.300 -0.024 0.000 1.374 45 I CB -0.505 37.478 38.000 -0.028 0.000 1.057 45 I HN -0.217 7.959 8.210 -0.034 0.013 0.413 46 C N -0.557 118.732 119.300 -0.019 0.000 2.413 46 C HA -0.480 3.972 4.460 -0.012 0.000 0.278 46 C C 1.878 176.862 174.990 -0.010 0.000 1.224 46 C CA 5.501 64.511 59.018 -0.014 0.000 1.732 46 C CB -0.827 26.906 27.740 -0.012 0.000 2.050 46 C HN -0.399 7.728 8.230 -0.023 0.090 0.463 47 I N -0.768 119.796 120.570 -0.010 0.000 2.145 47 I HA -0.687 3.479 4.170 -0.006 0.000 0.244 47 I C 1.981 178.093 176.117 -0.008 0.000 1.075 47 I CA 4.052 65.347 61.300 -0.008 0.000 1.332 47 I CB -0.594 37.401 38.000 -0.008 0.000 1.033 47 I HN -0.614 7.589 8.210 -0.012 0.000 0.410 48 I N -0.576 119.988 120.570 -0.010 0.000 2.127 48 I HA -0.572 3.594 4.170 -0.008 0.000 0.241 48 I C 1.852 177.964 176.117 -0.008 0.000 1.075 48 I CA 4.505 65.800 61.300 -0.009 0.000 1.334 48 I CB -0.106 37.887 38.000 -0.011 0.000 1.040 48 I HN -0.396 7.809 8.210 -0.012 -0.002 0.405 49 V N -1.305 118.603 119.914 -0.009 0.000 2.546 49 V HA -0.441 3.674 4.120 -0.007 0.000 0.254 49 V C 1.435 177.525 176.094 -0.006 0.000 1.076 49 V CA 3.841 66.137 62.300 -0.007 0.000 1.087 49 V CB -0.587 31.231 31.823 -0.008 0.000 0.674 49 V HN -0.082 8.102 8.190 -0.010 0.000 0.470 50 M N -2.535 117.062 119.600 -0.005 0.000 2.334 50 M HA -0.218 4.260 4.480 -0.003 0.000 0.266 50 M C 1.249 177.547 176.300 -0.003 0.000 1.082 50 M CA 2.237 57.535 55.300 -0.004 0.000 1.141 50 M CB 0.221 32.819 32.600 -0.003 0.000 1.380 50 M HN -0.494 7.630 8.290 -0.006 0.162 0.440 51 L N -2.157 119.063 121.223 -0.004 0.000 2.156 51 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 51 L C 1.097 177.965 176.870 -0.004 0.000 1.095 51 L CA 1.125 55.963 54.840 -0.004 0.000 0.770 51 L CB -0.067 41.989 42.059 -0.004 0.000 0.914 51 L HN -0.578 7.547 8.230 -0.005 0.102 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 -0.005 0.000 0.961 52 L HN 0.000 8.208 8.230 -0.005 0.019 0.502