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_B 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 0.504 120.904 120.400 -0.000 0.000 2.032 10 K HA -0.248 4.072 4.320 0.000 0.000 0.209 10 K C 1.828 178.428 176.600 0.000 0.000 1.048 10 K CA 3.185 59.472 56.287 0.000 0.000 0.927 10 K CB -0.421 32.079 32.500 0.000 0.000 0.712 10 K HN 0.121 8.371 8.250 -0.000 0.000 0.441 11 I N -0.968 119.602 120.570 0.000 0.000 2.252 11 I HA -0.341 3.829 4.170 0.000 0.000 0.245 11 I C 1.969 178.086 176.117 -0.000 0.000 1.102 11 I CA 2.638 63.938 61.300 0.000 0.000 1.385 11 I CB -0.420 37.581 38.000 0.000 0.000 1.064 11 I HN -0.254 7.956 8.210 0.000 0.000 0.414 12 L N -0.443 120.780 121.223 -0.000 0.000 2.046 12 L HA -0.459 3.881 4.340 -0.000 0.000 0.208 12 L C 1.837 178.707 176.870 -0.000 0.000 1.077 12 L CA 2.946 57.786 54.840 -0.000 0.000 0.747 12 L CB -0.300 41.758 42.059 -0.000 0.000 0.896 12 L HN -0.370 7.859 8.230 -0.000 0.000 0.432 13 M N -1.333 118.267 119.600 -0.000 0.000 2.067 13 M HA -0.425 4.055 4.480 -0.000 0.000 0.260 13 M C 2.434 178.734 176.300 0.000 0.000 1.069 13 M CA 4.060 59.360 55.300 -0.000 0.000 1.117 13 M CB 0.071 32.671 32.600 0.000 0.000 1.334 13 M HN 0.088 8.378 8.290 -0.000 0.000 0.407 14 L N -1.218 120.005 121.223 0.000 0.000 2.089 14 L HA -0.409 3.931 4.340 0.000 0.000 0.213 14 L C 2.023 178.893 176.870 0.000 0.000 1.079 14 L CA 3.377 58.217 54.840 0.000 0.000 0.758 14 L CB -1.002 41.057 42.059 0.000 0.000 0.891 14 L HN -0.369 7.861 8.230 0.000 0.000 0.433 15 K N -1.211 119.189 120.400 0.000 0.000 2.057 15 K HA -0.393 3.927 4.320 0.000 0.000 0.207 15 K C 1.849 178.449 176.600 -0.000 0.000 1.049 15 K CA 3.021 59.308 56.287 0.000 0.000 0.931 15 K CB -0.417 32.083 32.500 -0.000 0.000 0.714 15 K HN -0.298 7.860 8.250 0.000 0.092 0.440 16 E N -0.980 119.220 120.200 -0.000 0.000 2.110 16 E HA -0.377 3.973 4.350 -0.000 0.000 0.193 16 E C 2.034 178.634 176.600 -0.000 0.000 0.988 16 E CA 3.123 59.523 56.400 -0.000 0.000 0.804 16 E CB -0.033 29.667 29.700 -0.000 0.000 0.745 16 E HN -0.511 7.766 8.360 -0.000 0.083 0.458 17 E N -0.936 119.264 120.200 0.000 0.000 2.106 17 E HA -0.299 4.051 4.350 0.000 0.000 0.192 17 E C 2.342 178.942 176.600 0.000 0.000 0.984 17 E CA 2.577 58.977 56.400 0.000 0.000 0.806 17 E CB -0.229 29.471 29.700 0.000 0.000 0.750 17 E HN -0.280 7.993 8.360 0.000 0.087 0.458 18 R N -0.506 119.994 120.500 0.000 0.000 2.073 18 R HA -0.284 4.056 4.340 0.000 0.000 0.234 18 R C 2.215 178.515 176.300 0.000 0.000 1.134 18 R CA 3.149 59.249 56.100 0.000 0.000 0.952 18 R CB -0.113 30.187 30.300 0.000 0.000 0.850 18 R HN -0.507 7.661 8.270 0.000 0.102 0.433 19 I N -0.606 119.964 120.570 0.000 0.000 2.094 19 I HA -0.399 3.771 4.170 0.000 0.000 0.234 19 I C 1.884 178.001 176.117 -0.000 0.000 1.063 19 I CA 2.082 63.382 61.300 -0.000 0.000 1.328 19 I CB -1.358 36.642 38.000 -0.000 0.000 1.058 19 I HN -0.362 7.848 8.210 0.000 0.000 0.400 20 K N -0.849 119.551 120.400 -0.000 0.000 2.127 20 K HA -0.494 3.826 4.320 -0.000 0.000 0.212 20 K C 2.364 178.964 176.600 0.000 0.000 1.050 20 K CA 3.751 60.038 56.287 -0.000 0.000 0.929 20 K CB -0.590 31.910 32.500 -0.000 0.000 0.715 20 K HN -0.323 7.927 8.250 -0.000 0.000 0.457 21 E N -1.440 118.760 120.200 0.000 0.000 2.051 21 E HA -0.343 4.007 4.350 0.000 0.000 0.192 21 E C 2.045 178.645 176.600 0.000 0.000 0.991 21 E CA 2.936 59.336 56.400 0.000 0.000 0.799 21 E CB 0.005 29.705 29.700 0.000 0.000 0.748 21 E HN -0.551 7.797 8.360 0.000 0.013 0.449 22 L N 0.093 121.316 121.223 0.000 0.000 2.083 22 L HA -0.300 4.040 4.340 0.000 0.000 0.209 22 L C 1.606 178.476 176.870 0.000 0.000 1.083 22 L CA 2.888 57.728 54.840 0.000 0.000 0.752 22 L CB -0.397 41.662 42.059 0.000 0.000 0.899 22 L HN -0.215 7.932 8.230 0.000 0.083 0.433 23 E N -0.656 119.544 120.200 0.000 0.000 2.077 23 E HA -0.415 3.935 4.350 -0.000 0.000 0.193 23 E C 2.467 179.067 176.600 0.000 0.000 0.989 23 E CA 3.438 59.837 56.400 -0.000 0.000 0.800 23 E CB -0.427 29.273 29.700 -0.000 0.000 0.746 23 E HN 0.270 8.529 8.360 0.000 0.102 0.452 24 K N -1.501 118.899 120.400 0.000 0.000 2.057 24 K HA -0.273 4.047 4.320 0.000 0.000 0.206 24 K C 2.568 179.168 176.600 0.000 0.000 1.050 24 K CA 3.327 59.614 56.287 0.000 0.000 0.935 24 K CB -0.147 32.353 32.500 0.000 0.000 0.715 24 K HN -0.425 7.734 8.250 0.000 0.092 0.439 25 R N -0.044 120.456 120.500 0.000 0.000 2.092 25 R HA -0.260 4.080 4.340 0.001 0.000 0.231 25 R C 2.246 178.547 176.300 0.001 0.000 1.119 25 R CA 3.110 59.210 56.100 0.001 0.000 0.970 25 R CB -0.022 30.279 30.300 0.001 0.000 0.864 25 R HN -0.520 7.673 8.270 0.000 0.077 0.440 26 L N -0.768 120.456 121.223 0.000 0.000 2.046 26 L HA -0.229 4.112 4.340 0.000 0.000 0.208 26 L C 1.752 178.623 176.870 0.000 0.000 1.077 26 L CA 2.843 57.684 54.840 0.000 0.000 0.747 26 L CB -0.896 41.163 42.059 0.000 0.000 0.896 26 L HN 0.287 8.517 8.230 0.000 0.000 0.432 27 S N 0.188 115.888 115.700 0.000 0.000 2.368 27 S HA -0.342 4.128 4.470 -0.000 0.000 0.225 27 S C 2.214 176.815 174.600 0.000 0.000 1.030 27 S CA 3.590 61.790 58.200 0.000 0.000 0.999 27 S CB -0.196 63.004 63.200 0.000 0.000 0.844 27 S HN -0.249 8.061 8.310 0.000 0.000 0.459 28 E N 1.964 122.165 120.200 0.001 0.000 2.110 28 E HA -0.264 4.087 4.350 0.001 0.000 0.193 28 E C 1.780 178.381 176.600 0.001 0.000 0.988 28 E CA 2.564 58.965 56.400 0.001 0.000 0.804 28 E CB -0.303 29.398 29.700 0.001 0.000 0.745 28 E HN -0.488 7.873 8.360 0.001 0.000 0.458 29 K N 0.291 120.692 120.400 0.001 0.000 2.057 29 K HA -0.309 4.013 4.320 0.002 0.000 0.207 29 K C 1.900 178.501 176.600 0.002 0.000 1.049 29 K CA 3.205 59.493 56.287 0.002 0.000 0.931 29 K CB -0.051 32.450 32.500 0.001 0.000 0.714 29 K HN -0.284 7.881 8.250 0.001 0.086 0.440 30 E N -0.476 119.724 120.200 0.001 0.000 2.058 30 E HA -0.396 3.954 4.350 0.000 0.000 0.194 30 E C 2.254 178.854 176.600 0.001 0.000 0.997 30 E CA 3.473 59.874 56.400 0.000 0.000 0.801 30 E CB -0.169 29.530 29.700 -0.000 0.000 0.746 30 E HN -0.267 8.019 8.360 0.001 0.074 0.450 31 E N -1.685 118.516 120.200 0.001 0.000 2.153 31 E HA -0.321 4.030 4.350 0.002 0.000 0.194 31 E C 2.298 178.900 176.600 0.003 0.000 0.988 31 E CA 2.705 59.106 56.400 0.002 0.000 0.811 31 E CB -0.155 29.546 29.700 0.002 0.000 0.746 31 E HN -0.515 7.845 8.360 0.001 0.000 0.466 32 E N 0.538 120.740 120.200 0.003 0.000 2.028 32 E HA -0.322 4.031 4.350 0.005 0.000 0.191 32 E C 2.310 178.913 176.600 0.005 0.000 0.988 32 E CA 3.051 59.453 56.400 0.004 0.000 0.799 32 E CB 0.043 29.745 29.700 0.004 0.000 0.755 32 E HN -0.626 7.607 8.360 0.003 0.129 0.447 33 I N -0.033 120.539 120.570 0.004 0.000 2.264 33 I HA -0.557 3.616 4.170 0.006 0.000 0.248 33 I C 1.932 178.053 176.117 0.006 0.000 1.111 33 I CA 3.880 65.183 61.300 0.005 0.000 1.382 33 I CB -0.313 37.688 38.000 0.003 0.000 1.060 33 I HN 0.333 8.545 8.210 0.003 0.000 0.418 34 Q N -0.174 119.629 119.800 0.005 0.000 2.079 34 Q HA -0.385 3.957 4.340 0.004 0.000 0.200 34 Q C 2.295 178.301 176.000 0.011 0.000 0.974 34 Q CA 3.748 59.554 55.803 0.005 0.000 0.840 34 Q CB -0.167 28.572 28.738 0.002 0.000 0.898 34 Q HN -0.226 8.032 8.270 0.004 0.014 0.430 35 E N -0.221 119.986 120.200 0.011 0.000 2.077 35 E HA -0.328 4.032 4.350 0.017 0.000 0.193 35 E C 2.646 179.257 176.600 0.018 0.000 0.989 35 E CA 2.857 59.266 56.400 0.014 0.000 0.800 35 E CB -0.335 29.371 29.700 0.011 0.000 0.746 35 E HN -0.503 7.786 8.360 0.008 0.075 0.452 36 L N -0.087 121.145 121.223 0.015 0.000 2.056 36 L HA -0.290 4.059 4.340 0.016 0.000 0.207 36 L C 1.577 178.461 176.870 0.023 0.000 1.078 36 L CA 3.117 57.966 54.840 0.016 0.000 0.749 36 L CB -0.022 42.044 42.059 0.012 0.000 0.901 36 L HN -0.046 8.185 8.230 0.012 0.006 0.433 37 K N -0.964 119.450 120.400 0.023 0.000 2.057 37 K HA -0.368 3.971 4.320 0.031 0.000 0.207 37 K C 2.138 178.771 176.600 0.055 0.000 1.049 37 K CA 2.663 58.968 56.287 0.031 0.000 0.931 37 K CB -0.491 32.019 32.500 0.017 0.000 0.714 37 K HN -0.142 8.118 8.250 0.017 0.000 0.440 38 R N -0.833 119.698 120.500 0.052 0.000 2.081 38 R HA -0.384 4.028 4.340 0.121 0.000 0.235 38 R C 1.922 178.282 176.300 0.098 0.000 1.131 38 R CA 3.737 59.891 56.100 0.090 0.000 0.960 38 R CB -0.158 30.180 30.300 0.063 0.000 0.856 38 R HN 0.132 8.423 8.270 0.035 0.000 0.436 39 K N -0.048 120.385 120.400 0.055 0.000 2.063 39 K HA -0.285 4.050 4.320 0.025 0.000 0.208 39 K C 2.225 178.843 176.600 0.030 0.000 1.048 39 K CA 3.284 59.590 56.287 0.032 0.000 0.928 39 K CB -0.246 32.266 32.500 0.020 0.000 0.713 39 K HN -0.552 7.719 8.250 0.043 0.005 0.442 40 L N -0.903 120.347 121.223 0.044 0.000 2.083 40 L HA -0.340 4.011 4.340 0.020 0.000 0.209 40 L C 1.410 178.316 176.870 0.061 0.000 1.083 40 L CA 2.953 57.818 54.840 0.041 0.000 0.752 40 L CB -1.236 40.849 42.059 0.043 0.000 0.899 40 L HN -0.331 7.846 8.230 0.047 0.082 0.433 41 H N -0.178 118.892 119.070 -0.000 0.000 2.290 41 H HA -0.386 4.170 4.556 -0.000 0.000 0.298 41 H C 1.615 176.943 175.328 -0.000 0.000 1.087 41 H CA 3.392 59.440 56.048 -0.000 0.000 1.291 41 H CB 0.308 30.070 29.762 -0.000 0.000 1.369 41 H HN -0.162 8.129 8.280 0.176 0.095 0.492 42 K N -2.012 118.244 120.400 -0.240 0.000 2.026 42 K HA -0.231 3.812 4.320 -0.462 0.000 0.208 42 K C 1.631 178.133 176.600 -0.164 0.000 1.048 42 K CA 2.203 58.325 56.287 -0.275 0.000 0.929 42 K CB 0.266 32.698 32.500 -0.113 0.000 0.713 42 K HN -0.211 8.022 8.250 -0.028 0.000 0.439 43 C N 0.436 119.685 119.300 -0.084 0.000 2.393 43 C HA -0.333 4.098 4.460 -0.049 0.000 0.276 43 C C 0.436 175.390 174.990 -0.060 0.000 1.215 43 C CA 2.216 61.203 59.018 -0.053 0.000 1.743 43 C CB 0.173 27.898 27.740 -0.024 0.000 2.044 43 C HN -0.002 8.194 8.230 -0.057 0.000 0.464 44 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 44 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 44 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 44 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 44 Q HN 0.000 8.241 8.270 -0.049 0.000 0.481