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_A 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 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N -2.634 117.590 120.200 0.040 0.000 5.006 2 E HA -0.498 3.887 4.350 0.058 0.000 0.214 2 E C 0.383 177.036 176.600 0.089 0.000 0.970 2 E CA 2.583 59.014 56.400 0.051 0.000 1.705 2 E CB -1.119 28.594 29.700 0.021 0.000 1.789 2 E HN 0.441 8.823 8.360 0.037 0.000 0.384 3 K N -1.532 118.915 120.400 0.079 0.000 2.116 3 K HA -0.156 4.248 4.320 0.140 0.000 0.203 3 K C 1.938 178.647 176.600 0.181 0.000 1.052 3 K CA 2.406 58.770 56.287 0.127 0.000 0.952 3 K CB 0.273 32.817 32.500 0.074 0.000 0.729 3 K HN 0.221 8.306 8.250 0.053 0.197 0.446 4 V N 0.208 120.184 119.914 0.103 0.000 2.302 4 V HA -0.390 3.767 4.120 0.062 0.000 0.243 4 V C 1.354 177.482 176.094 0.055 0.000 1.036 4 V CA 4.653 66.993 62.300 0.067 0.000 1.020 4 V CB -0.476 31.369 31.823 0.037 0.000 0.657 4 V HN -0.236 8.000 8.190 0.077 0.000 0.453 5 Q N -1.618 118.219 119.800 0.062 0.000 2.248 5 Q HA -0.326 4.026 4.340 0.020 0.000 0.208 5 Q C 2.377 178.417 176.000 0.066 0.000 0.984 5 Q CA 3.264 59.096 55.803 0.049 0.000 0.875 5 Q CB -0.480 28.290 28.738 0.053 0.000 0.910 5 Q HN 0.474 8.781 8.270 0.063 0.000 0.433 6 Y N -0.457 119.843 120.300 -0.001 0.000 2.337 6 Y HA -0.251 4.298 4.550 -0.001 0.000 0.293 6 Y C 0.684 176.584 175.900 -0.001 0.000 1.123 6 Y CA 2.811 60.910 58.100 -0.001 0.000 1.201 6 Y CB -0.028 38.432 38.460 -0.001 0.000 1.011 6 Y HN -0.687 7.600 8.280 0.226 0.129 0.545 7 L N -0.960 120.046 121.223 -0.362 0.000 2.102 7 L HA -0.276 3.569 4.340 -0.825 0.000 0.202 7 L C 1.969 178.679 176.870 -0.268 0.000 1.076 7 L CA 2.907 57.474 54.840 -0.454 0.000 0.761 7 L CB 0.236 42.211 42.059 -0.141 0.000 0.921 7 L HN -0.193 7.897 8.230 -0.029 0.122 0.444 8 T N -0.162 114.307 114.554 -0.141 0.000 2.788 8 T HA -0.392 3.906 4.350 -0.087 0.000 0.268 8 T C 1.613 176.251 174.700 -0.102 0.000 1.044 8 T CA 5.219 67.263 62.100 -0.093 0.000 1.139 8 T CB -0.132 68.707 68.868 -0.048 0.000 0.867 8 T HN 0.301 8.483 8.240 -0.096 0.000 0.454 9 R N 0.435 120.868 120.500 -0.112 0.000 2.115 9 R HA -0.203 4.102 4.340 -0.058 0.000 0.226 9 R C 2.185 178.413 176.300 -0.120 0.000 1.100 9 R CA 3.240 59.290 56.100 -0.084 0.000 0.980 9 R CB -0.248 30.025 30.300 -0.045 0.000 0.875 9 R HN -0.607 7.578 8.270 -0.118 0.014 0.445 10 S N -0.096 115.470 115.700 -0.224 0.000 2.402 10 S HA -0.254 4.124 4.470 -0.153 0.000 0.229 10 S C 1.669 176.185 174.600 -0.140 0.000 1.021 10 S CA 3.381 61.448 58.200 -0.221 0.000 0.974 10 S CB -0.218 62.734 63.200 -0.414 0.000 0.800 10 S HN -0.538 7.475 8.310 -0.316 0.107 0.484 11 A N 2.242 124.984 122.820 -0.130 0.000 1.835 11 A HA -0.158 4.116 4.320 -0.077 0.000 0.213 11 A C 1.563 179.110 177.584 -0.061 0.000 1.210 11 A CA 2.864 54.851 52.037 -0.084 0.000 0.605 11 A CB -0.685 18.269 19.000 -0.075 0.000 0.860 11 A HN -0.514 7.428 8.150 -0.153 0.116 0.447 12 I N -2.059 118.477 120.570 -0.056 0.000 2.479 12 I HA -0.499 3.651 4.170 -0.035 0.000 0.258 12 I C 1.240 177.335 176.117 -0.036 0.000 1.165 12 I CA 3.246 64.522 61.300 -0.040 0.000 1.422 12 I CB -0.235 37.744 38.000 -0.035 0.000 1.087 12 I HN -0.514 7.658 8.210 -0.063 0.000 0.441 13 R N -2.799 117.676 120.500 -0.043 0.000 2.100 13 R HA -0.140 4.185 4.340 -0.025 0.000 0.220 13 R C 1.448 177.730 176.300 -0.030 0.000 1.091 13 R CA 2.199 58.280 56.100 -0.033 0.000 0.986 13 R CB 0.227 30.507 30.300 -0.034 0.000 0.888 13 R HN -0.596 7.592 8.270 -0.056 0.048 0.444 14 R N -2.718 117.760 120.500 -0.036 0.000 2.317 14 R HA 0.041 4.367 4.340 -0.024 0.000 0.208 14 R C 0.528 176.811 176.300 -0.028 0.000 0.914 14 R CA 1.459 57.541 56.100 -0.030 0.000 1.060 14 R CB -0.140 30.140 30.300 -0.033 0.000 1.015 14 R HN -0.257 7.893 8.270 -0.047 0.092 0.498 15 A N 0.343 123.144 122.820 -0.030 0.000 2.430 15 A HA 0.383 4.687 4.320 -0.026 0.000 0.243 15 A C -0.565 177.005 177.584 -0.024 0.000 1.254 15 A CA -0.583 51.438 52.037 -0.028 0.000 0.914 15 A CB 0.858 19.840 19.000 -0.030 0.000 0.998 15 A HN 0.282 8.249 8.150 -0.033 0.163 0.515 16 S N -1.653 114.034 115.700 -0.022 0.000 2.603 16 S HA -0.139 4.320 4.470 -0.019 0.000 0.229 16 S C 0.344 174.933 174.600 -0.018 0.000 0.972 16 S CA 2.004 60.192 58.200 -0.019 0.000 0.935 16 S CB -0.285 62.905 63.200 -0.017 0.000 0.769 16 S HN -0.243 7.989 8.310 -0.023 0.064 0.536 17 T N -3.291 111.252 114.554 -0.019 0.000 3.258 17 T HA 0.195 4.535 4.350 -0.017 0.000 0.263 17 T C -0.784 173.903 174.700 -0.021 0.000 0.983 17 T CA -0.615 61.474 62.100 -0.018 0.000 0.907 17 T CB 0.088 68.945 68.868 -0.018 0.000 1.096 17 T HN -0.261 7.859 8.240 -0.020 0.108 0.556 18 I N 0.176 120.733 120.570 -0.022 0.000 3.074 18 I HA 0.169 4.324 4.170 -0.025 0.000 0.310 18 I C -1.510 174.594 176.117 -0.022 0.000 1.153 18 I CA -0.879 60.406 61.300 -0.024 0.000 0.993 18 I CB 3.536 41.521 38.000 -0.025 0.000 1.237 18 I HN -0.775 7.338 8.210 -0.021 0.085 0.443 19 E N 4.226 124.412 120.200 -0.024 0.000 2.908 19 E HA 0.272 4.610 4.350 -0.020 0.000 0.291 19 E C -1.527 175.059 176.600 -0.023 0.000 1.154 19 E CA -0.112 56.275 56.400 -0.022 0.000 0.784 19 E CB 0.518 30.206 29.700 -0.020 0.000 1.500 19 E HN 0.234 8.579 8.360 -0.026 0.000 0.382 20 M N 1.472 121.059 119.600 -0.022 0.000 2.465 20 M HA 0.301 4.767 4.480 -0.022 0.000 0.284 20 M C -1.831 174.458 176.300 -0.018 0.000 1.212 20 M CA -1.953 53.333 55.300 -0.022 0.000 0.910 20 M CB 2.615 35.199 32.600 -0.026 0.000 1.725 20 M HN -0.436 7.841 8.290 -0.021 0.000 0.477 21 P HA 0.034 4.447 4.420 -0.012 0.000 0.271 21 P C -0.663 176.630 177.300 -0.012 0.000 1.535 21 P CA -0.067 63.026 63.100 -0.013 0.000 0.820 21 P CB -0.792 30.902 31.700 -0.011 0.000 1.606 22 Q N -2.751 117.040 119.800 -0.014 0.000 1.863 22 Q HA -0.638 3.693 4.340 -0.016 0.000 0.194 22 Q C 2.059 178.053 176.000 -0.010 0.000 2.887 22 Q CA 3.191 58.986 55.803 -0.013 0.000 0.316 22 Q CB -1.970 26.761 28.738 -0.012 0.000 0.508 22 Q HN 0.320 8.429 8.270 -0.017 0.150 0.415 23 Q N -0.199 119.597 119.800 -0.007 0.000 2.224 23 Q HA -0.383 3.957 4.340 -0.000 0.000 0.213 23 Q C 1.876 177.875 176.000 -0.002 0.000 0.998 23 Q CA 2.900 58.702 55.803 -0.002 0.000 0.895 23 Q CB -0.298 28.439 28.738 -0.001 0.000 0.926 23 Q HN 0.365 8.605 8.270 -0.007 0.026 0.417 24 A N -1.760 121.055 122.820 -0.007 0.000 1.929 24 A HA -0.150 4.167 4.320 -0.004 0.000 0.216 24 A C 1.841 179.418 177.584 -0.013 0.000 1.176 24 A CA 2.530 54.562 52.037 -0.010 0.000 0.628 24 A CB -1.131 17.859 19.000 -0.017 0.000 0.816 24 A HN 0.185 8.312 8.150 -0.010 0.017 0.444 25 R N -0.760 119.730 120.500 -0.016 0.000 2.082 25 R HA -0.423 3.898 4.340 -0.030 0.000 0.234 25 R C 1.829 178.125 176.300 -0.008 0.000 1.136 25 R CA 3.726 59.815 56.100 -0.020 0.000 0.935 25 R CB -0.457 29.831 30.300 -0.021 0.000 0.842 25 R HN 0.260 8.422 8.270 -0.016 0.099 0.430 26 Q N -1.293 118.507 119.800 -0.001 0.000 1.993 26 Q HA -0.275 4.071 4.340 0.011 0.000 0.202 26 Q C 2.393 178.406 176.000 0.022 0.000 0.984 26 Q CA 3.471 59.280 55.803 0.010 0.000 0.837 26 Q CB -0.250 28.493 28.738 0.009 0.000 0.902 26 Q HN -0.579 7.689 8.270 -0.003 0.000 0.423 27 K N -0.153 120.259 120.400 0.021 0.000 2.113 27 K HA -0.299 4.172 4.320 0.037 -0.128 0.208 27 K C 2.771 179.401 176.600 0.049 0.000 1.047 27 K CA 3.251 59.558 56.287 0.033 0.000 0.928 27 K CB -0.175 32.339 32.500 0.025 0.000 0.716 27 K HN -0.432 7.825 8.250 0.013 0.000 0.446 28 L N -1.098 120.146 121.223 0.034 0.000 2.027 28 L HA -0.416 3.965 4.340 0.069 0.000 0.206 28 L C 2.254 179.184 176.870 0.099 0.000 1.074 28 L CA 3.075 57.944 54.840 0.047 0.000 0.745 28 L CB -0.312 41.738 42.059 -0.016 0.000 0.898 28 L HN 0.278 8.398 8.230 0.016 0.119 0.433 29 Q N -2.109 117.728 119.800 0.062 0.000 2.061 29 Q HA -0.506 3.897 4.340 0.104 0.000 0.204 29 Q C 2.435 178.529 176.000 0.156 0.000 0.984 29 Q CA 3.776 59.637 55.803 0.098 0.000 0.846 29 Q CB -0.382 28.386 28.738 0.049 0.000 0.902 29 Q HN -0.192 8.095 8.270 0.028 0.000 0.421 30 N N -0.616 118.149 118.700 0.108 0.000 2.092 30 N HA -0.261 4.535 4.740 0.094 0.000 0.189 30 N C 2.078 177.659 175.510 0.118 0.000 1.040 30 N CA 2.974 56.083 53.050 0.097 0.000 0.845 30 N CB -0.522 38.004 38.487 0.064 0.000 1.017 30 N HN -0.530 7.898 8.380 0.079 0.000 0.426 31 L N -0.335 120.961 121.223 0.121 0.000 2.081 31 L HA -0.417 3.994 4.340 0.118 0.000 0.212 31 L C 2.338 179.328 176.870 0.201 0.000 1.080 31 L CA 2.670 57.595 54.840 0.140 0.000 0.754 31 L CB -0.555 41.579 42.059 0.124 0.000 0.893 31 L HN -0.189 8.102 8.230 0.102 0.000 0.433 32 F N 0.281 120.269 119.950 0.063 0.000 2.031 32 F HA -0.454 4.108 4.527 0.059 0.000 0.295 32 F C 1.509 177.383 175.800 0.124 0.000 1.133 32 F CA 3.919 61.959 58.000 0.068 0.000 1.188 32 F CB 0.038 39.044 39.000 0.009 0.000 0.974 32 F HN 0.158 8.507 8.300 0.297 0.129 0.473 33 I N -1.117 119.484 120.570 0.052 0.000 2.091 33 I HA -0.723 3.331 4.170 -0.194 0.000 0.240 33 I C 1.840 177.887 176.117 -0.117 0.000 1.046 33 I CA 4.183 65.436 61.300 -0.078 0.000 1.306 33 I CB -0.389 37.648 38.000 0.062 0.000 1.018 33 I HN -0.457 7.945 8.210 0.320 0.000 0.404 34 N N -0.779 117.906 118.700 -0.025 0.000 2.149 34 N HA -0.435 4.275 4.740 -0.050 0.000 0.188 34 N C 1.730 177.202 175.510 -0.065 0.000 1.019 34 N CA 3.112 56.142 53.050 -0.033 0.000 0.857 34 N CB -0.316 38.175 38.487 0.006 0.000 0.997 34 N HN -0.513 7.882 8.380 0.025 0.000 0.426 35 F N 1.193 121.035 119.950 -0.181 0.000 2.171 35 F HA -0.242 4.214 4.527 -0.119 0.000 0.300 35 F C 1.521 177.152 175.800 -0.281 0.000 1.090 35 F CA 3.778 61.661 58.000 -0.194 0.000 1.293 35 F CB 0.234 39.133 39.000 -0.168 0.000 1.013 35 F HN -0.183 8.083 8.300 0.102 0.095 0.486 36 C N -0.705 118.460 119.300 -0.226 0.000 2.436 36 C HA -0.401 3.944 4.460 -0.193 0.000 0.277 36 C C 1.809 176.702 174.990 -0.163 0.000 1.241 36 C CA 4.728 63.583 59.018 -0.271 0.000 1.721 36 C CB -1.168 26.314 27.740 -0.431 0.000 2.043 36 C HN 0.616 8.415 8.230 -0.351 0.220 0.472 37 L N -0.200 120.934 121.223 -0.149 0.000 1.990 37 L HA -0.416 3.872 4.340 -0.088 0.000 0.213 37 L C 2.690 179.479 176.870 -0.134 0.000 1.072 37 L CA 3.792 58.565 54.840 -0.112 0.000 0.755 37 L CB -1.045 40.959 42.059 -0.092 0.000 0.889 37 L HN -0.235 7.902 8.230 -0.155 0.000 0.432 38 I N -2.404 118.048 120.570 -0.195 0.000 2.286 38 I HA -0.477 3.590 4.170 -0.172 0.000 0.248 38 I C 2.259 178.241 176.117 -0.225 0.000 1.115 38 I CA 3.853 65.011 61.300 -0.236 0.000 1.392 38 I CB -0.459 37.326 38.000 -0.360 0.000 1.065 38 I HN -0.537 7.544 8.210 -0.215 0.000 0.418 39 L N 0.656 121.743 121.223 -0.227 0.000 1.994 39 L HA -0.387 3.879 4.340 -0.123 0.000 0.208 39 L C 1.859 178.693 176.870 -0.061 0.000 1.071 39 L CA 3.903 58.678 54.840 -0.109 0.000 0.745 39 L CB 0.095 42.166 42.059 0.019 0.000 0.892 39 L HN -0.091 7.785 8.230 -0.254 0.201 0.431 40 I N -1.409 119.125 120.570 -0.059 0.000 2.361 40 I HA -0.572 3.586 4.170 -0.020 0.000 0.251 40 I C 1.484 177.576 176.117 -0.042 0.000 1.133 40 I CA 4.283 65.560 61.300 -0.038 0.000 1.413 40 I CB -0.358 37.620 38.000 -0.037 0.000 1.073 40 I HN 0.459 8.517 8.210 -0.076 0.106 0.424 41 C N -0.355 118.908 119.300 -0.061 0.000 2.548 41 C HA -0.374 4.060 4.460 -0.044 0.000 0.284 41 C C 1.556 176.517 174.990 -0.049 0.000 1.252 41 C CA 5.276 64.261 59.018 -0.056 0.000 1.725 41 C CB -0.923 26.774 27.740 -0.071 0.000 2.098 41 C HN -0.505 7.564 8.230 -0.081 0.113 0.471 42 L N -1.170 120.016 121.223 -0.061 0.000 2.197 42 L HA -0.463 3.851 4.340 -0.043 0.000 0.215 42 L C 2.006 178.859 176.870 -0.028 0.000 1.095 42 L CA 3.614 58.425 54.840 -0.047 0.000 0.764 42 L CB -0.267 41.758 42.059 -0.057 0.000 0.897 42 L HN -0.576 7.603 8.230 -0.084 0.000 0.436 43 L N -1.568 119.641 121.223 -0.024 0.000 1.961 43 L HA -0.454 3.883 4.340 -0.005 0.000 0.209 43 L C 1.844 178.708 176.870 -0.011 0.000 1.075 43 L CA 3.231 58.064 54.840 -0.011 0.000 0.749 43 L CB -0.344 41.712 42.059 -0.005 0.000 0.890 43 L HN -0.504 7.571 8.230 -0.033 0.134 0.433 44 L N -1.784 119.431 121.223 -0.014 0.000 2.064 44 L HA -0.514 3.822 4.340 -0.008 0.000 0.216 44 L C 2.359 179.222 176.870 -0.012 0.000 1.077 44 L CA 3.378 58.211 54.840 -0.012 0.000 0.766 44 L CB -0.329 41.721 42.059 -0.015 0.000 0.890 44 L HN -0.496 7.723 8.230 -0.017 0.000 0.435 45 I N -2.055 118.505 120.570 -0.016 0.000 2.226 45 I HA -0.524 3.638 4.170 -0.014 0.000 0.245 45 I C 1.458 177.568 176.117 -0.011 0.000 1.100 45 I CA 4.297 65.588 61.300 -0.015 0.000 1.374 45 I CB -0.384 37.605 38.000 -0.020 0.000 1.057 45 I HN -0.239 7.947 8.210 -0.020 0.011 0.413 46 C N -0.654 118.640 119.300 -0.009 0.000 2.413 46 C HA -0.490 3.967 4.460 -0.005 0.000 0.278 46 C C 1.876 176.864 174.990 -0.003 0.000 1.224 46 C CA 5.633 64.648 59.018 -0.005 0.000 1.732 46 C CB -0.780 26.959 27.740 -0.002 0.000 2.050 46 C HN -0.384 7.751 8.230 -0.011 0.088 0.463 47 I N -0.305 120.264 120.570 -0.003 0.000 2.145 47 I HA -0.581 3.589 4.170 0.000 0.000 0.244 47 I C 2.523 178.639 176.117 -0.003 0.000 1.075 47 I CA 4.126 65.425 61.300 -0.002 0.000 1.332 47 I CB -0.486 37.513 38.000 -0.001 0.000 1.033 47 I HN -0.653 7.555 8.210 -0.003 0.000 0.410 48 I N -0.785 119.783 120.570 -0.004 0.000 2.127 48 I HA -0.581 3.587 4.170 -0.004 0.000 0.241 48 I C 1.966 178.081 176.117 -0.004 0.000 1.075 48 I CA 4.377 65.674 61.300 -0.005 0.000 1.334 48 I CB -0.142 37.854 38.000 -0.007 0.000 1.040 48 I HN -0.375 7.834 8.210 -0.006 -0.002 0.405 49 V N -1.661 118.251 119.914 -0.005 0.000 2.546 49 V HA -0.448 3.669 4.120 -0.004 0.000 0.254 49 V C 1.565 177.657 176.094 -0.002 0.000 1.076 49 V CA 4.089 66.387 62.300 -0.004 0.000 1.087 49 V CB -0.521 31.299 31.823 -0.004 0.000 0.674 49 V HN -0.026 8.160 8.190 -0.006 0.000 0.470 50 M N -2.243 117.356 119.600 -0.002 0.000 2.334 50 M HA -0.213 4.267 4.480 -0.000 0.000 0.266 50 M C 1.145 177.445 176.300 -0.001 0.000 1.082 50 M CA 2.525 57.825 55.300 -0.001 0.000 1.141 50 M CB 0.443 33.043 32.600 0.000 0.000 1.380 50 M HN -0.511 7.617 8.290 -0.002 0.161 0.440 51 L N -1.786 119.436 121.223 -0.001 0.000 2.156 51 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 51 L C 0.957 177.826 176.870 -0.001 0.000 1.095 51 L CA 1.221 56.061 54.840 -0.001 0.000 0.770 51 L CB -0.172 41.886 42.059 -0.002 0.000 0.914 51 L HN -0.557 7.569 8.230 -0.002 0.103 0.439 52 L N 0.000 121.222 121.223 -0.002 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 42.057 42.059 -0.003 0.000 0.961 52 L HN 0.000 8.229 8.230 -0.002 0.000 0.502