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 1zxa_20_A DATA FIRST_RESID 9 DATA SEQUENCE AKILMLKEER IKELEKRLSE KEEEIQELKR KLHKCQ 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 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A C 0.000 177.584 177.584 -0.000 0.000 1.274 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 10 K N 0.366 120.766 120.400 -0.000 0.000 2.032 10 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 10 K C 1.585 178.185 176.600 -0.000 0.000 1.048 10 K CA 3.108 59.395 56.287 -0.000 0.000 0.927 10 K CB -0.506 31.994 32.500 -0.000 0.000 0.712 10 K HN 0.251 8.501 8.250 -0.000 0.000 0.441 11 I N -0.626 119.944 120.570 -0.000 0.000 2.286 11 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 11 I C 2.067 178.184 176.117 -0.000 0.000 1.104 11 I CA 2.064 63.364 61.300 -0.000 0.000 1.397 11 I CB -1.473 36.527 38.000 -0.000 0.000 1.072 11 I HN -0.150 8.059 8.210 -0.000 0.000 0.417 12 L N 0.215 121.438 121.223 -0.000 0.000 2.046 12 L HA -0.321 4.019 4.340 -0.000 0.000 0.208 12 L C 2.590 179.460 176.870 -0.000 0.000 1.077 12 L CA 3.336 58.176 54.840 -0.000 0.000 0.747 12 L CB -1.088 40.971 42.059 -0.000 0.000 0.896 12 L HN -0.279 7.951 8.230 -0.000 0.000 0.432 13 M N -1.294 118.306 119.600 -0.000 0.000 2.067 13 M HA -0.274 4.206 4.480 -0.000 0.000 0.260 13 M C 2.625 178.924 176.300 -0.000 0.000 1.069 13 M CA 2.407 57.707 55.300 -0.000 0.000 1.117 13 M CB -0.918 31.682 32.600 -0.000 0.000 1.334 13 M HN 0.219 8.508 8.290 -0.000 0.000 0.407 14 L N 0.512 121.734 121.223 -0.000 0.000 2.081 14 L HA -0.317 4.022 4.340 -0.000 0.000 0.212 14 L C 1.721 178.591 176.870 -0.000 0.000 1.080 14 L CA 3.437 58.277 54.840 -0.000 0.000 0.754 14 L CB -0.575 41.484 42.059 -0.000 0.000 0.893 14 L HN -0.081 8.148 8.230 -0.000 0.000 0.433 15 K N -1.755 118.645 120.400 -0.000 0.000 2.057 15 K HA -0.431 3.888 4.320 -0.000 0.000 0.207 15 K C 1.747 178.347 176.600 -0.000 0.000 1.049 15 K CA 3.805 60.091 56.287 -0.000 0.000 0.931 15 K CB -0.398 32.102 32.500 -0.000 0.000 0.714 15 K HN 0.023 8.177 8.250 -0.000 0.097 0.440 16 E N -0.572 119.628 120.200 -0.000 0.000 2.106 16 E HA -0.316 4.034 4.350 -0.000 0.000 0.192 16 E C 1.747 178.347 176.600 -0.001 0.000 0.984 16 E CA 3.139 59.538 56.400 -0.000 0.000 0.806 16 E CB -0.232 29.468 29.700 -0.000 0.000 0.750 16 E HN -0.576 7.688 8.360 -0.000 0.096 0.458 17 E N -0.381 119.819 120.200 -0.001 0.000 2.110 17 E HA -0.344 4.006 4.350 -0.001 0.000 0.193 17 E C 2.445 179.045 176.600 -0.001 0.000 0.988 17 E CA 2.923 59.323 56.400 -0.001 0.000 0.804 17 E CB -0.051 29.648 29.700 -0.001 0.000 0.745 17 E HN -0.071 8.213 8.360 -0.001 0.076 0.458 18 R N -0.915 119.584 120.500 -0.001 0.000 2.073 18 R HA -0.239 4.100 4.340 -0.001 0.000 0.234 18 R C 2.493 178.792 176.300 -0.001 0.000 1.134 18 R CA 2.583 58.682 56.100 -0.001 0.000 0.952 18 R CB -0.426 29.873 30.300 -0.001 0.000 0.850 18 R HN -0.311 7.867 8.270 -0.001 0.092 0.433 19 I N -0.367 120.203 120.570 -0.001 0.000 2.072 19 I HA -0.550 3.620 4.170 -0.001 0.000 0.235 19 I C 1.477 177.593 176.117 -0.001 0.000 1.058 19 I CA 3.998 65.297 61.300 -0.001 0.000 1.320 19 I CB -0.373 37.627 38.000 -0.001 0.000 1.047 19 I HN -0.360 7.849 8.210 -0.001 0.000 0.397 20 K N -0.283 120.117 120.400 -0.001 0.000 2.127 20 K HA -0.536 3.783 4.320 -0.001 0.000 0.212 20 K C 2.377 178.977 176.600 -0.001 0.000 1.050 20 K CA 3.749 60.035 56.287 -0.001 0.000 0.929 20 K CB -0.332 32.168 32.500 -0.001 0.000 0.715 20 K HN -0.267 7.983 8.250 -0.001 0.000 0.457 21 E N -2.113 118.086 120.200 -0.001 0.000 2.051 21 E HA -0.304 4.045 4.350 -0.001 0.000 0.192 21 E C 2.299 178.898 176.600 -0.001 0.000 0.991 21 E CA 2.810 59.210 56.400 -0.001 0.000 0.799 21 E CB -0.403 29.297 29.700 -0.001 0.000 0.748 21 E HN -0.489 7.862 8.360 -0.001 0.009 0.449 22 L N -0.041 121.182 121.223 -0.001 0.000 2.083 22 L HA -0.277 4.062 4.340 -0.002 0.000 0.209 22 L C 1.822 178.691 176.870 -0.002 0.000 1.083 22 L CA 2.854 57.693 54.840 -0.002 0.000 0.752 22 L CB -0.196 41.862 42.059 -0.001 0.000 0.899 22 L HN -0.305 7.846 8.230 -0.001 0.078 0.433 23 E N -0.730 119.469 120.200 -0.001 0.000 2.110 23 E HA -0.408 3.941 4.350 -0.002 0.000 0.193 23 E C 2.132 178.731 176.600 -0.002 0.000 0.988 23 E CA 3.089 59.488 56.400 -0.001 0.000 0.804 23 E CB -0.452 29.247 29.700 -0.001 0.000 0.745 23 E HN 0.245 8.505 8.360 -0.001 0.099 0.458 24 K N -1.135 119.264 120.400 -0.002 0.000 2.057 24 K HA -0.308 4.011 4.320 -0.002 0.000 0.206 24 K C 2.544 179.142 176.600 -0.003 0.000 1.050 24 K CA 3.134 59.420 56.287 -0.002 0.000 0.935 24 K CB -0.086 32.412 32.500 -0.002 0.000 0.715 24 K HN -0.432 7.722 8.250 -0.002 0.095 0.439 25 R N -1.474 119.025 120.500 -0.003 0.000 2.115 25 R HA -0.273 4.065 4.340 -0.003 0.000 0.230 25 R C 2.472 178.770 176.300 -0.003 0.000 1.111 25 R CA 3.060 59.158 56.100 -0.003 0.000 0.976 25 R CB -0.206 30.092 30.300 -0.003 0.000 0.870 25 R HN -0.449 7.820 8.270 -0.002 0.000 0.445 26 L N 0.089 121.310 121.223 -0.003 0.000 2.046 26 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 26 L C 1.501 178.369 176.870 -0.004 0.000 1.077 26 L CA 2.790 57.628 54.840 -0.003 0.000 0.747 26 L CB -1.079 40.978 42.059 -0.002 0.000 0.896 26 L HN 0.136 8.268 8.230 -0.003 0.096 0.432 27 S N -0.177 115.521 115.700 -0.003 0.000 2.368 27 S HA -0.343 4.124 4.470 -0.004 0.000 0.225 27 S C 2.292 176.889 174.600 -0.005 0.000 1.030 27 S CA 3.917 62.115 58.200 -0.004 0.000 0.999 27 S CB -0.262 62.936 63.200 -0.003 0.000 0.844 27 S HN -0.319 7.990 8.310 -0.003 0.000 0.459 28 E N 0.955 121.152 120.200 -0.005 0.000 2.106 28 E HA -0.327 4.020 4.350 -0.006 0.000 0.192 28 E C 2.138 178.734 176.600 -0.007 0.000 0.984 28 E CA 2.933 59.329 56.400 -0.006 0.000 0.806 28 E CB -0.224 29.473 29.700 -0.005 0.000 0.750 28 E HN -0.539 7.744 8.360 -0.004 0.075 0.458 29 K N -0.152 120.244 120.400 -0.007 0.000 2.057 29 K HA -0.355 3.960 4.320 -0.009 0.000 0.207 29 K C 1.716 178.310 176.600 -0.010 0.000 1.049 29 K CA 3.543 59.825 56.287 -0.008 0.000 0.931 29 K CB -0.052 32.444 32.500 -0.006 0.000 0.714 29 K HN -0.159 7.996 8.250 -0.006 0.092 0.440 30 E N -0.843 119.352 120.200 -0.008 0.000 2.085 30 E HA -0.384 3.960 4.350 -0.010 0.000 0.194 30 E C 2.141 178.733 176.600 -0.013 0.000 0.994 30 E CA 3.334 59.729 56.400 -0.010 0.000 0.801 30 E CB -0.155 29.541 29.700 -0.007 0.000 0.743 30 E HN -0.425 7.931 8.360 -0.007 0.000 0.453 31 E N -0.182 120.011 120.200 -0.011 0.000 2.118 31 E HA -0.319 4.023 4.350 -0.013 0.000 0.195 31 E C 2.030 178.619 176.600 -0.017 0.000 0.992 31 E CA 2.723 59.115 56.400 -0.013 0.000 0.804 31 E CB -0.291 29.403 29.700 -0.010 0.000 0.741 31 E HN -0.540 7.814 8.360 -0.009 0.000 0.458 32 E N 0.249 120.439 120.200 -0.017 0.000 2.028 32 E HA -0.244 4.095 4.350 -0.020 0.000 0.191 32 E C 2.262 178.846 176.600 -0.027 0.000 0.988 32 E CA 2.748 59.136 56.400 -0.020 0.000 0.799 32 E CB -0.005 29.686 29.700 -0.016 0.000 0.755 32 E HN -0.672 7.568 8.360 -0.014 0.111 0.447 33 I N 0.076 120.631 120.570 -0.025 0.000 2.315 33 I HA -0.575 3.575 4.170 -0.034 0.000 0.251 33 I C 2.042 178.130 176.117 -0.047 0.000 1.125 33 I CA 3.861 65.142 61.300 -0.032 0.000 1.392 33 I CB -0.398 37.588 38.000 -0.023 0.000 1.065 33 I HN 0.099 8.297 8.210 -0.020 0.000 0.424 34 Q N -0.091 119.685 119.800 -0.040 0.000 2.046 34 Q HA -0.394 3.912 4.340 -0.057 0.000 0.200 34 Q C 2.341 178.302 176.000 -0.065 0.000 0.975 34 Q CA 3.834 59.608 55.803 -0.049 0.000 0.836 34 Q CB -0.197 28.523 28.738 -0.030 0.000 0.896 34 Q HN 0.092 8.245 8.270 -0.030 0.099 0.428 35 E N 0.097 120.267 120.200 -0.050 0.000 2.106 35 E HA -0.337 3.983 4.350 -0.049 0.000 0.192 35 E C 2.532 179.092 176.600 -0.067 0.000 0.984 35 E CA 3.007 59.377 56.400 -0.050 0.000 0.806 35 E CB 0.079 29.759 29.700 -0.032 0.000 0.750 35 E HN -0.455 7.808 8.360 -0.038 0.073 0.458 36 L N 0.079 121.263 121.223 -0.065 0.000 2.093 36 L HA -0.369 3.937 4.340 -0.057 0.000 0.208 36 L C 1.144 177.941 176.870 -0.122 0.000 1.085 36 L CA 3.321 58.119 54.840 -0.070 0.000 0.755 36 L CB -0.067 41.961 42.059 -0.051 0.000 0.904 36 L HN 0.491 8.688 8.230 -0.055 0.000 0.435 37 K N -1.026 119.275 120.400 -0.165 0.000 2.063 37 K HA -0.456 3.689 4.320 -0.291 0.000 0.208 37 K C 2.148 178.417 176.600 -0.552 0.000 1.048 37 K CA 3.623 59.712 56.287 -0.331 0.000 0.928 37 K CB -0.316 32.015 32.500 -0.282 0.000 0.713 37 K HN -0.021 7.973 8.250 -0.125 0.181 0.442 38 R N -1.791 118.513 120.500 -0.326 0.000 2.096 38 R HA -0.322 3.862 4.340 -0.260 0.000 0.235 38 R C 1.895 178.128 176.300 -0.112 0.000 1.127 38 R CA 3.385 59.357 56.100 -0.213 0.000 0.968 38 R CB -0.161 30.089 30.300 -0.084 0.000 0.861 38 R HN -0.451 7.690 8.270 -0.215 0.000 0.440 39 K N -0.138 120.205 120.400 -0.096 0.000 2.026 39 K HA -0.277 4.033 4.320 -0.017 0.000 0.208 39 K C 2.482 179.073 176.600 -0.015 0.000 1.048 39 K CA 3.408 59.672 56.287 -0.039 0.000 0.929 39 K CB -0.280 32.199 32.500 -0.036 0.000 0.713 39 K HN -0.551 7.530 8.250 -0.113 0.101 0.439 40 L N -1.968 119.232 121.223 -0.039 0.000 2.141 40 L HA -0.315 4.046 4.340 0.034 0.000 0.209 40 L C 2.285 179.245 176.870 0.150 0.000 1.094 40 L CA 3.210 58.071 54.840 0.035 0.000 0.763 40 L CB -0.503 41.572 42.059 0.027 0.000 0.908 40 L HN -0.234 7.937 8.230 -0.098 0.000 0.437 41 H N -0.674 118.396 119.070 -0.000 0.000 2.321 41 H HA -0.255 4.301 4.556 -0.000 0.000 0.300 41 H C 2.121 177.449 175.328 -0.000 0.000 1.087 41 H CA 2.306 58.354 56.048 -0.000 0.000 1.319 41 H CB -0.456 29.306 29.762 -0.000 0.000 1.379 41 H HN -0.415 7.748 8.280 -0.040 0.094 0.501 42 K N -1.262 119.222 120.400 0.140 0.000 2.057 42 K HA -0.241 4.118 4.320 0.064 0.000 0.206 42 K C 2.154 178.784 176.600 0.050 0.000 1.050 42 K CA 2.622 58.951 56.287 0.071 0.000 0.935 42 K CB 0.336 32.864 32.500 0.047 0.000 0.715 42 K HN -0.441 7.888 8.250 0.131 0.000 0.439 43 C N -1.082 118.247 119.300 0.048 0.000 2.385 43 C HA -0.349 4.125 4.460 0.024 0.000 0.275 43 C C 1.246 176.255 174.990 0.031 0.000 1.207 43 C CA 2.253 61.291 59.018 0.033 0.000 1.760 43 C CB -0.032 27.726 27.740 0.031 0.000 2.051 43 C HN -0.160 8.101 8.230 0.052 0.000 0.467 44 Q N 0.000 119.825 119.800 0.041 0.000 2.315 44 Q HA 0.000 4.352 4.340 0.020 0.000 0.214 44 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 44 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 44 Q HN 0.000 8.309 8.270 0.062 -0.001 0.481