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_E 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 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 E N 0.179 120.403 120.200 0.039 0.000 2.187 2 E HA -0.396 3.988 4.350 0.057 0.000 0.199 2 E C 1.581 178.233 176.600 0.088 0.000 1.004 2 E CA 3.345 59.775 56.400 0.050 0.000 0.813 2 E CB -0.546 29.166 29.700 0.020 0.000 0.736 2 E HN 0.475 8.851 8.360 0.027 0.000 0.468 3 K N -3.470 116.977 120.400 0.078 0.000 2.116 3 K HA -0.183 4.222 4.320 0.143 0.000 0.203 3 K C 1.840 178.549 176.600 0.181 0.000 1.052 3 K CA 2.482 58.846 56.287 0.129 0.000 0.952 3 K CB -0.270 32.276 32.500 0.075 0.000 0.729 3 K HN 0.070 8.331 8.250 0.052 0.020 0.446 4 V N 0.869 120.845 119.914 0.103 0.000 2.331 4 V HA -0.368 3.789 4.120 0.061 0.000 0.242 4 V C 1.505 177.632 176.094 0.055 0.000 1.034 4 V CA 3.599 65.939 62.300 0.066 0.000 1.027 4 V CB -0.017 31.828 31.823 0.036 0.000 0.667 4 V HN -0.213 7.959 8.190 0.078 0.064 0.457 5 Q N -0.147 119.691 119.800 0.062 0.000 2.248 5 Q HA -0.338 4.015 4.340 0.021 0.000 0.208 5 Q C 2.536 178.577 176.000 0.069 0.000 0.984 5 Q CA 3.058 58.891 55.803 0.050 0.000 0.875 5 Q CB -0.034 28.736 28.738 0.054 0.000 0.910 5 Q HN 0.651 8.839 8.270 0.063 0.120 0.433 6 Y N -1.328 118.971 120.300 -0.001 0.000 2.286 6 Y HA -0.226 4.323 4.550 -0.001 0.000 0.293 6 Y C 0.761 176.660 175.900 -0.001 0.000 1.124 6 Y CA 2.849 60.949 58.100 -0.001 0.000 1.178 6 Y CB -0.006 38.453 38.460 -0.001 0.000 1.010 6 Y HN -0.652 7.633 8.280 0.227 0.131 0.536 7 L N -0.707 120.287 121.223 -0.380 0.000 2.068 7 L HA -0.300 3.538 4.340 -0.836 0.000 0.204 7 L C 2.066 178.774 176.870 -0.269 0.000 1.076 7 L CA 2.774 57.338 54.840 -0.461 0.000 0.753 7 L CB 0.320 42.288 42.059 -0.151 0.000 0.910 7 L HN -0.488 7.633 8.230 -0.017 0.098 0.439 8 T N -2.370 112.099 114.554 -0.142 0.000 2.788 8 T HA -0.443 3.855 4.350 -0.087 0.000 0.268 8 T C 1.560 176.200 174.700 -0.101 0.000 1.044 8 T CA 4.403 66.447 62.100 -0.093 0.000 1.139 8 T CB -0.230 68.609 68.868 -0.048 0.000 0.867 8 T HN 0.466 8.648 8.240 -0.097 0.000 0.454 9 R N 1.010 121.446 120.500 -0.106 0.000 2.115 9 R HA -0.252 4.055 4.340 -0.055 0.000 0.230 9 R C 2.165 178.396 176.300 -0.116 0.000 1.111 9 R CA 3.008 59.059 56.100 -0.081 0.000 0.976 9 R CB -0.356 29.920 30.300 -0.040 0.000 0.870 9 R HN -0.442 7.757 8.270 -0.106 0.007 0.445 10 S N 0.159 115.729 115.700 -0.217 0.000 2.402 10 S HA -0.224 4.157 4.470 -0.148 0.000 0.229 10 S C 1.745 176.262 174.600 -0.138 0.000 1.021 10 S CA 2.990 61.061 58.200 -0.216 0.000 0.974 10 S CB -0.458 62.498 63.200 -0.407 0.000 0.800 10 S HN -0.435 7.571 8.310 -0.304 0.122 0.484 11 A N 2.257 124.999 122.820 -0.129 0.000 1.835 11 A HA -0.146 4.127 4.320 -0.077 0.000 0.213 11 A C 1.648 179.196 177.584 -0.060 0.000 1.210 11 A CA 2.594 54.580 52.037 -0.084 0.000 0.605 11 A CB -0.509 18.445 19.000 -0.076 0.000 0.860 11 A HN -0.507 7.438 8.150 -0.152 0.114 0.447 12 I N -2.173 118.364 120.570 -0.056 0.000 2.479 12 I HA -0.505 3.644 4.170 -0.034 0.000 0.258 12 I C 1.289 177.385 176.117 -0.035 0.000 1.165 12 I CA 3.430 64.706 61.300 -0.039 0.000 1.422 12 I CB -0.281 37.698 38.000 -0.034 0.000 1.087 12 I HN -0.486 7.686 8.210 -0.063 0.000 0.441 13 R N -2.697 117.778 120.500 -0.042 0.000 2.100 13 R HA -0.141 4.185 4.340 -0.024 0.000 0.220 13 R C 1.279 177.562 176.300 -0.029 0.000 1.091 13 R CA 2.034 58.115 56.100 -0.032 0.000 0.986 13 R CB 0.174 30.455 30.300 -0.033 0.000 0.888 13 R HN -0.640 7.551 8.270 -0.055 0.045 0.444 14 R N -3.757 116.721 120.500 -0.036 0.000 2.317 14 R HA -0.010 4.316 4.340 -0.024 0.000 0.208 14 R C 0.682 176.965 176.300 -0.028 0.000 0.914 14 R CA 0.864 56.946 56.100 -0.030 0.000 1.060 14 R CB 0.445 30.725 30.300 -0.033 0.000 1.015 14 R HN -0.318 7.831 8.270 -0.047 0.093 0.498 15 A N -1.075 121.727 122.820 -0.030 0.000 2.430 15 A HA 0.349 4.653 4.320 -0.026 0.000 0.243 15 A C -0.549 177.021 177.584 -0.024 0.000 1.254 15 A CA -0.450 51.570 52.037 -0.028 0.000 0.914 15 A CB 0.629 19.611 19.000 -0.030 0.000 0.998 15 A HN 0.176 8.143 8.150 -0.033 0.164 0.515 16 S N -1.060 114.627 115.700 -0.022 0.000 2.603 16 S HA -0.163 4.296 4.470 -0.018 0.000 0.229 16 S C 0.462 175.052 174.600 -0.017 0.000 0.972 16 S CA 1.886 60.075 58.200 -0.018 0.000 0.935 16 S CB -0.647 62.544 63.200 -0.016 0.000 0.769 16 S HN -0.216 8.017 8.310 -0.023 0.064 0.536 17 T N -3.265 111.278 114.554 -0.018 0.000 3.258 17 T HA 0.224 4.564 4.350 -0.016 0.000 0.263 17 T C -0.508 174.180 174.700 -0.020 0.000 0.983 17 T CA -0.706 61.383 62.100 -0.018 0.000 0.907 17 T CB 0.144 69.002 68.868 -0.017 0.000 1.096 17 T HN -0.164 7.952 8.240 -0.020 0.111 0.556 18 I N 1.256 121.814 120.570 -0.021 0.000 3.095 18 I HA 0.155 4.311 4.170 -0.024 0.000 0.310 18 I C -1.704 174.400 176.117 -0.021 0.000 1.196 18 I CA -1.220 60.067 61.300 -0.023 0.000 0.985 18 I CB 3.542 41.528 38.000 -0.025 0.000 1.250 18 I HN -0.832 7.281 8.210 -0.020 0.085 0.446 19 E N 2.445 122.632 120.200 -0.022 0.000 3.074 19 E HA 0.259 4.598 4.350 -0.018 0.000 0.287 19 E C -1.455 175.133 176.600 -0.021 0.000 1.194 19 E CA -0.293 56.095 56.400 -0.020 0.000 0.836 19 E CB -0.034 29.655 29.700 -0.018 0.000 1.468 19 E HN 0.198 8.544 8.360 -0.024 0.000 0.383 20 M N 2.188 121.776 119.600 -0.021 0.000 2.470 20 M HA 0.272 4.740 4.480 -0.021 0.000 0.285 20 M C -1.689 174.600 176.300 -0.018 0.000 1.213 20 M CA -2.301 52.986 55.300 -0.021 0.000 0.901 20 M CB 2.808 35.393 32.600 -0.025 0.000 1.718 20 M HN -0.414 7.864 8.290 -0.020 0.000 0.469 21 P HA 0.066 4.478 4.420 -0.013 0.000 0.271 21 P C -0.723 176.569 177.300 -0.013 0.000 1.535 21 P CA -0.273 62.819 63.100 -0.014 0.000 0.820 21 P CB -1.267 30.425 31.700 -0.012 0.000 1.606 22 Q N -2.072 117.719 119.800 -0.015 0.000 1.863 22 Q HA -0.662 3.668 4.340 -0.017 0.000 0.194 22 Q C 1.706 177.699 176.000 -0.012 0.000 2.887 22 Q CA 3.147 58.941 55.803 -0.015 0.000 0.316 22 Q CB -1.511 27.219 28.738 -0.013 0.000 0.508 22 Q HN 0.265 8.374 8.270 -0.017 0.151 0.415 23 Q N -0.790 119.005 119.800 -0.009 0.000 2.224 23 Q HA -0.421 3.917 4.340 -0.004 0.000 0.213 23 Q C 1.819 177.816 176.000 -0.006 0.000 0.998 23 Q CA 2.842 58.642 55.803 -0.006 0.000 0.895 23 Q CB -0.326 28.409 28.738 -0.005 0.000 0.926 23 Q HN 0.465 8.706 8.270 -0.009 0.024 0.417 24 A N -1.717 121.097 122.820 -0.010 0.000 1.929 24 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 24 A C 1.964 179.539 177.584 -0.014 0.000 1.176 24 A CA 2.523 54.553 52.037 -0.012 0.000 0.628 24 A CB -1.020 17.970 19.000 -0.018 0.000 0.816 24 A HN 0.214 8.339 8.150 -0.012 0.018 0.444 25 R N -0.596 119.894 120.500 -0.017 0.000 2.082 25 R HA -0.453 3.870 4.340 -0.029 0.000 0.234 25 R C 1.992 178.286 176.300 -0.010 0.000 1.136 25 R CA 3.904 59.992 56.100 -0.021 0.000 0.935 25 R CB -0.315 29.972 30.300 -0.022 0.000 0.842 25 R HN 0.272 8.432 8.270 -0.017 0.100 0.430 26 Q N -1.525 118.272 119.800 -0.004 0.000 1.993 26 Q HA -0.297 4.047 4.340 0.006 0.000 0.202 26 Q C 2.488 178.498 176.000 0.016 0.000 0.984 26 Q CA 3.263 59.069 55.803 0.006 0.000 0.837 26 Q CB -0.087 28.654 28.738 0.005 0.000 0.902 26 Q HN -0.586 7.680 8.270 -0.006 0.000 0.423 27 K N -0.243 120.166 120.400 0.014 0.000 2.113 27 K HA -0.329 4.008 4.320 0.028 0.000 0.208 27 K C 2.796 179.419 176.600 0.038 0.000 1.047 27 K CA 3.361 59.662 56.287 0.024 0.000 0.928 27 K CB -0.201 32.308 32.500 0.014 0.000 0.716 27 K HN -0.405 7.850 8.250 0.007 0.000 0.446 28 L N -1.011 120.229 121.223 0.029 0.000 2.027 28 L HA -0.415 3.966 4.340 0.067 0.000 0.206 28 L C 2.284 179.213 176.870 0.098 0.000 1.074 28 L CA 3.091 57.961 54.840 0.049 0.000 0.745 28 L CB -0.324 41.733 42.059 -0.003 0.000 0.898 28 L HN 0.306 8.424 8.230 0.012 0.119 0.433 29 Q N -2.400 117.432 119.800 0.054 0.000 2.061 29 Q HA -0.476 3.906 4.340 0.070 0.000 0.204 29 Q C 2.449 178.533 176.000 0.141 0.000 0.984 29 Q CA 3.387 59.237 55.803 0.078 0.000 0.846 29 Q CB -0.667 28.091 28.738 0.033 0.000 0.902 29 Q HN -0.263 8.021 8.270 0.022 0.000 0.421 30 N N -0.149 118.610 118.700 0.099 0.000 2.092 30 N HA -0.191 4.605 4.740 0.094 0.000 0.189 30 N C 2.296 177.875 175.510 0.115 0.000 1.040 30 N CA 2.579 55.686 53.050 0.094 0.000 0.845 30 N CB -0.059 38.464 38.487 0.060 0.000 1.017 30 N HN -0.667 7.756 8.380 0.071 0.000 0.426 31 L N -1.099 120.189 121.223 0.109 0.000 2.079 31 L HA -0.439 3.959 4.340 0.097 0.000 0.210 31 L C 2.148 179.114 176.870 0.159 0.000 1.081 31 L CA 2.885 57.792 54.840 0.112 0.000 0.752 31 L CB -0.393 41.714 42.059 0.080 0.000 0.896 31 L HN -0.133 8.151 8.230 0.090 0.000 0.433 32 F N 0.241 120.220 119.950 0.049 0.000 2.031 32 F HA -0.465 4.104 4.527 0.070 0.000 0.295 32 F C 1.539 177.419 175.800 0.134 0.000 1.133 32 F CA 4.195 62.239 58.000 0.074 0.000 1.188 32 F CB 0.144 39.158 39.000 0.023 0.000 0.974 32 F HN 0.157 8.498 8.300 0.282 0.129 0.473 33 I N -0.985 119.713 120.570 0.213 0.000 2.091 33 I HA -0.749 3.462 4.170 0.068 0.000 0.240 33 I C 2.103 178.199 176.117 -0.035 0.000 1.046 33 I CA 4.384 65.731 61.300 0.078 0.000 1.306 33 I CB -0.485 37.592 38.000 0.129 0.000 1.018 33 I HN -0.521 7.924 8.210 0.392 0.000 0.404 34 N N -1.014 117.695 118.700 0.015 0.000 2.149 34 N HA -0.414 4.312 4.740 -0.024 0.000 0.188 34 N C 2.264 177.747 175.510 -0.044 0.000 1.019 34 N CA 3.354 56.400 53.050 -0.006 0.000 0.857 34 N CB -0.083 38.421 38.487 0.029 0.000 0.997 34 N HN -0.634 7.780 8.380 0.058 0.000 0.426 35 F N 1.897 121.732 119.950 -0.192 0.000 2.171 35 F HA -0.289 4.148 4.527 -0.151 0.000 0.300 35 F C 1.455 177.066 175.800 -0.315 0.000 1.090 35 F CA 3.822 61.681 58.000 -0.235 0.000 1.293 35 F CB 0.226 39.065 39.000 -0.268 0.000 1.013 35 F HN -0.134 8.120 8.300 0.094 0.102 0.486 36 C N -0.184 118.935 119.300 -0.301 0.000 2.436 36 C HA -0.481 3.801 4.460 -0.296 0.000 0.277 36 C C 1.690 176.552 174.990 -0.213 0.000 1.241 36 C CA 5.494 64.326 59.018 -0.310 0.000 1.721 36 C CB -0.765 26.790 27.740 -0.307 0.000 2.043 36 C HN 0.587 8.395 8.230 -0.334 0.221 0.472 37 L N -0.385 120.740 121.223 -0.163 0.000 1.990 37 L HA -0.507 3.776 4.340 -0.095 0.000 0.213 37 L C 2.527 179.297 176.870 -0.167 0.000 1.072 37 L CA 3.559 58.324 54.840 -0.125 0.000 0.755 37 L CB -0.741 41.264 42.059 -0.089 0.000 0.889 37 L HN -0.227 7.916 8.230 -0.146 0.000 0.432 38 I N -2.200 118.229 120.570 -0.235 0.000 2.286 38 I HA -0.453 3.600 4.170 -0.195 0.000 0.248 38 I C 2.209 178.136 176.117 -0.317 0.000 1.115 38 I CA 3.695 64.828 61.300 -0.278 0.000 1.392 38 I CB -0.631 37.153 38.000 -0.359 0.000 1.065 38 I HN -0.512 7.552 8.210 -0.245 0.000 0.418 39 L N 0.239 121.222 121.223 -0.401 0.000 2.017 39 L HA -0.428 3.719 4.340 -0.322 0.000 0.208 39 L C 2.227 179.002 176.870 -0.159 0.000 1.073 39 L CA 3.613 58.272 54.840 -0.302 0.000 0.745 39 L CB 0.060 41.967 42.059 -0.253 0.000 0.894 39 L HN -0.096 7.657 8.230 -0.462 0.200 0.432 40 I N -1.412 119.080 120.570 -0.130 0.000 2.335 40 I HA -0.557 3.579 4.170 -0.057 0.000 0.251 40 I C 1.458 177.530 176.117 -0.075 0.000 1.129 40 I CA 4.267 65.520 61.300 -0.077 0.000 1.402 40 I CB -0.251 37.713 38.000 -0.061 0.000 1.069 40 I HN 0.483 8.496 8.210 -0.152 0.106 0.424 41 C N -0.381 118.862 119.300 -0.095 0.000 2.548 41 C HA -0.392 4.032 4.460 -0.061 0.000 0.284 41 C C 1.565 176.511 174.990 -0.073 0.000 1.252 41 C CA 5.376 64.347 59.018 -0.079 0.000 1.725 41 C CB -0.910 26.776 27.740 -0.089 0.000 2.098 41 C HN -0.463 7.590 8.230 -0.121 0.104 0.471 42 L N -1.359 119.809 121.223 -0.092 0.000 2.197 42 L HA -0.449 3.854 4.340 -0.063 0.000 0.215 42 L C 2.035 178.872 176.870 -0.055 0.000 1.095 42 L CA 3.490 58.285 54.840 -0.075 0.000 0.764 42 L CB -0.349 41.654 42.059 -0.093 0.000 0.897 42 L HN -0.569 7.588 8.230 -0.121 0.000 0.436 43 L N -1.265 119.925 121.223 -0.056 0.000 1.961 43 L HA -0.335 3.987 4.340 -0.029 0.000 0.209 43 L C 1.861 178.714 176.870 -0.028 0.000 1.075 43 L CA 3.132 57.950 54.840 -0.036 0.000 0.749 43 L CB -0.795 41.245 42.059 -0.032 0.000 0.890 43 L HN -0.513 7.537 8.230 -0.071 0.138 0.433 44 L N -2.387 118.819 121.223 -0.029 0.000 2.051 44 L HA -0.521 3.808 4.340 -0.018 0.000 0.214 44 L C 2.595 179.452 176.870 -0.022 0.000 1.076 44 L CA 3.485 58.312 54.840 -0.023 0.000 0.758 44 L CB -0.793 41.251 42.059 -0.024 0.000 0.890 44 L HN -0.420 7.790 8.230 -0.035 0.000 0.433 45 I N -2.524 118.030 120.570 -0.027 0.000 2.226 45 I HA -0.509 3.649 4.170 -0.021 0.000 0.245 45 I C 1.530 177.636 176.117 -0.019 0.000 1.100 45 I CA 3.986 65.272 61.300 -0.024 0.000 1.374 45 I CB -0.596 37.386 38.000 -0.029 0.000 1.057 45 I HN -0.018 8.161 8.210 -0.033 0.012 0.413 46 C N 0.846 120.134 119.300 -0.020 0.000 2.413 46 C HA -0.439 4.013 4.460 -0.013 0.000 0.278 46 C C 2.104 177.088 174.990 -0.011 0.000 1.224 46 C CA 3.806 62.816 59.018 -0.014 0.000 1.732 46 C CB -0.981 26.751 27.740 -0.013 0.000 2.050 46 C HN -0.333 7.798 8.230 -0.024 0.085 0.463 47 I N 1.507 122.071 120.570 -0.010 0.000 2.145 47 I HA -0.667 3.499 4.170 -0.006 0.000 0.244 47 I C 2.292 178.404 176.117 -0.008 0.000 1.075 47 I CA 3.551 64.847 61.300 -0.008 0.000 1.332 47 I CB -0.591 37.404 38.000 -0.008 0.000 1.033 47 I HN -0.674 7.528 8.210 -0.012 0.000 0.410 48 I N -0.639 119.925 120.570 -0.010 0.000 2.127 48 I HA -0.566 3.599 4.170 -0.008 0.000 0.241 48 I C 1.734 177.847 176.117 -0.008 0.000 1.075 48 I CA 4.289 65.584 61.300 -0.009 0.000 1.334 48 I CB -0.254 37.739 38.000 -0.011 0.000 1.040 48 I HN -0.350 7.853 8.210 -0.012 0.000 0.405 49 V N -1.334 118.575 119.914 -0.009 0.000 2.546 49 V HA -0.447 3.669 4.120 -0.008 0.000 0.254 49 V C 1.409 177.499 176.094 -0.006 0.000 1.076 49 V CA 4.001 66.296 62.300 -0.008 0.000 1.087 49 V CB -0.335 31.483 31.823 -0.009 0.000 0.674 49 V HN -0.161 8.022 8.190 -0.011 0.000 0.470 50 M N -1.151 118.445 119.600 -0.005 0.000 2.334 50 M HA -0.176 4.302 4.480 -0.003 0.000 0.266 50 M C 0.927 177.225 176.300 -0.004 0.000 1.082 50 M CA 1.976 57.274 55.300 -0.004 0.000 1.141 50 M CB 0.282 32.880 32.600 -0.003 0.000 1.380 50 M HN -0.500 7.627 8.290 -0.006 0.159 0.440 51 L N -2.236 118.984 121.223 -0.004 0.000 2.217 51 L HA -0.220 4.118 4.340 -0.003 0.000 0.211 51 L C 1.092 177.960 176.870 -0.004 0.000 1.107 51 L CA 0.800 55.638 54.840 -0.004 0.000 0.783 51 L CB -0.047 42.009 42.059 -0.004 0.000 0.919 51 L HN -0.517 7.605 8.230 -0.005 0.104 0.442 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 8.205 8.230 -0.005 0.022 0.502