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 1zta_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRMKQLEDK VEELLSKNYH LENEVARLKK LVGER 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.840 54.840 0.001 0.000 0.813 1 L CB 0.000 42.059 42.059 0.001 0.000 0.961 2 Q N 0.638 120.438 119.800 0.001 0.000 2.283 2 Q HA -0.111 nan 4.340 nan 0.000 0.301 2 Q C -0.657 175.344 176.000 0.001 0.000 1.063 2 Q CA 1.398 57.202 55.803 0.001 0.000 0.952 2 Q CB 0.464 29.202 28.738 0.000 0.000 1.166 2 Q HN -0.225 8.045 8.270 0.000 0.000 0.381 3 R N 4.107 124.608 120.500 0.002 0.000 2.855 3 R HA -0.283 nan 4.340 nan 0.000 0.288 3 R C -1.354 174.948 176.300 0.003 0.000 0.942 3 R CA 0.715 56.817 56.100 0.003 0.000 0.705 3 R CB -0.717 29.586 30.300 0.004 0.000 1.791 3 R HN 0.428 8.699 8.270 0.002 0.000 0.478 4 M N -0.289 119.313 119.600 0.003 0.000 2.491 4 M HA 0.185 nan 4.480 nan 0.000 0.259 4 M C -0.474 175.828 176.300 0.003 0.000 1.163 4 M CA 1.078 56.379 55.300 0.003 0.000 1.109 4 M CB 1.511 34.112 32.600 0.002 0.000 1.353 4 M HN 0.222 8.513 8.290 0.002 0.000 0.500 5 K N -3.063 117.339 120.400 0.003 0.000 1.302 5 K HA -0.049 nan 4.320 nan 0.000 0.079 5 K C 0.916 177.517 176.600 0.003 0.000 2.369 5 K CA 0.800 57.088 56.287 0.003 0.000 1.020 5 K CB -0.306 32.196 32.500 0.002 0.000 2.630 5 K HN -0.258 7.994 8.250 0.003 0.000 0.345 6 Q N -1.212 118.589 119.800 0.002 0.000 2.141 6 Q HA -0.048 nan 4.340 nan 0.000 0.194 6 Q C 2.015 178.017 176.000 0.002 0.000 0.975 6 Q CA 2.532 58.336 55.803 0.002 0.000 0.834 6 Q CB 0.366 29.105 28.738 0.001 0.000 0.916 6 Q HN 0.229 8.500 8.270 0.002 0.000 0.484 7 L N -2.031 119.193 121.223 0.002 0.000 2.353 7 L HA -0.271 nan 4.340 nan 0.000 0.220 7 L C 1.322 178.195 176.870 0.004 0.000 1.133 7 L CA 2.195 57.036 54.840 0.003 0.000 0.798 7 L CB -1.023 41.037 42.059 0.002 0.000 0.922 7 L HN -0.062 8.170 8.230 0.002 0.000 0.445 8 E N 0.198 120.401 120.200 0.005 0.000 2.085 8 E HA -0.392 nan 4.350 nan 0.000 0.194 8 E C 1.864 178.469 176.600 0.007 0.000 0.994 8 E CA 3.022 59.426 56.400 0.007 0.000 0.801 8 E CB -1.353 28.351 29.700 0.007 0.000 0.743 8 E HN 0.335 8.660 8.360 0.004 0.038 0.453 9 D N -0.579 119.824 120.400 0.005 0.000 2.178 9 D HA -0.262 nan 4.640 nan 0.000 0.202 9 D C 2.008 178.311 176.300 0.005 0.000 0.974 9 D CA 3.400 57.403 54.000 0.005 0.000 0.841 9 D CB 0.212 41.013 40.800 0.002 0.000 0.953 9 D HN -0.294 7.988 8.370 0.004 0.091 0.478 10 K N 0.491 120.893 120.400 0.004 0.000 2.007 10 K HA -0.203 nan 4.320 nan 0.000 0.206 10 K C 2.507 179.111 176.600 0.007 0.000 1.047 10 K CA 3.186 59.475 56.287 0.004 0.000 0.937 10 K CB 0.204 32.706 32.500 0.003 0.000 0.718 10 K HN -0.821 7.322 8.250 0.004 0.109 0.438 11 V N -0.003 119.916 119.914 0.007 0.000 2.343 11 V HA -0.414 nan 4.120 nan 0.000 0.247 11 V C 1.921 178.025 176.094 0.016 0.000 1.051 11 V CA 4.238 66.544 62.300 0.009 0.000 1.036 11 V CB -0.792 31.035 31.823 0.007 0.000 0.654 11 V HN 0.462 8.545 8.190 0.006 0.111 0.451 12 E N -0.651 119.560 120.200 0.018 0.000 2.051 12 E HA -0.454 nan 4.350 nan 0.000 0.192 12 E C 1.944 178.562 176.600 0.029 0.000 0.991 12 E CA 3.727 60.143 56.400 0.027 0.000 0.799 12 E CB -0.135 29.578 29.700 0.022 0.000 0.748 12 E HN 0.570 8.824 8.360 0.014 0.114 0.449 13 E N -1.281 118.929 120.200 0.017 0.000 2.219 13 E HA -0.307 nan 4.350 nan 0.000 0.198 13 E C 2.464 179.076 176.600 0.020 0.000 0.998 13 E CA 2.739 59.146 56.400 0.012 0.000 0.818 13 E CB -0.322 29.380 29.700 0.003 0.000 0.741 13 E HN -0.241 8.126 8.360 0.013 0.000 0.477 14 L N -1.269 119.969 121.223 0.024 0.000 1.961 14 L HA -0.335 nan 4.340 nan 0.000 0.210 14 L C 1.830 178.732 176.870 0.054 0.000 1.072 14 L CA 3.114 57.971 54.840 0.029 0.000 0.749 14 L CB -0.764 41.305 42.059 0.018 0.000 0.889 14 L HN -0.681 7.402 8.230 0.021 0.159 0.432 15 L N -2.395 118.868 121.223 0.067 0.000 2.013 15 L HA -0.489 nan 4.340 nan 0.000 0.212 15 L C 2.577 179.561 176.870 0.189 0.000 1.073 15 L CA 3.154 58.074 54.840 0.134 0.000 0.753 15 L CB -1.009 41.149 42.059 0.165 0.000 0.890 15 L HN -0.577 7.684 8.230 0.051 0.000 0.432 16 S N -1.062 114.706 115.700 0.113 0.000 2.413 16 S HA -0.385 nan 4.470 nan 0.000 0.237 16 S C 1.190 175.820 174.600 0.049 0.000 1.044 16 S CA 3.092 61.331 58.200 0.064 0.000 1.024 16 S CB -0.361 62.846 63.200 0.011 0.000 0.829 16 S HN -0.081 8.281 8.310 0.086 0.000 0.475 17 K N 0.190 120.629 120.400 0.064 0.000 2.225 17 K HA -0.034 nan 4.320 nan 0.000 0.204 17 K C 1.528 178.246 176.600 0.196 0.000 1.047 17 K CA 1.598 57.940 56.287 0.091 0.000 0.970 17 K CB 0.787 33.307 32.500 0.034 0.000 0.939 17 K HN -0.390 7.777 8.250 0.064 0.121 0.472 18 N N 0.422 119.204 118.700 0.137 0.000 2.061 18 N HA -0.376 nan 4.740 nan 0.000 0.193 18 N C 2.054 177.658 175.510 0.158 0.000 1.030 18 N CA 3.809 56.925 53.050 0.109 0.000 0.856 18 N CB 0.222 38.736 38.487 0.046 0.000 1.023 18 N HN 0.409 8.728 8.380 0.101 0.121 0.424 19 Y N -1.102 119.234 120.300 0.060 0.000 2.274 19 Y HA -0.366 nan 4.550 nan 0.000 0.290 19 Y C 2.295 178.236 175.900 0.068 0.000 1.145 19 Y CA 1.831 59.962 58.100 0.052 0.000 1.203 19 Y CB -0.058 38.430 38.460 0.046 0.000 0.984 19 Y HN 0.174 8.502 8.280 0.286 0.123 0.533 20 H N -0.414 118.760 119.070 0.173 0.000 2.502 20 H HA -0.214 nan 4.556 nan 0.000 0.283 20 H C 1.931 177.298 175.328 0.065 0.000 1.015 20 H CA 2.632 58.726 56.048 0.076 0.000 1.298 20 H CB 0.466 30.254 29.762 0.044 0.000 1.411 20 H HN -0.612 7.786 8.280 0.371 0.105 0.556 21 L N 0.312 121.576 121.223 0.070 0.000 2.044 21 L HA -0.285 nan 4.340 nan 0.000 0.205 21 L C 1.023 177.882 176.870 -0.017 0.000 1.075 21 L CA 3.256 58.105 54.840 0.015 0.000 0.747 21 L CB -0.203 41.904 42.059 0.080 0.000 0.903 21 L HN 0.256 8.398 8.230 0.194 0.204 0.435 22 E N -1.172 119.045 120.200 0.028 0.000 2.160 22 E HA -0.532 nan 4.350 nan 0.000 0.195 22 E C 2.182 178.780 176.600 -0.002 0.000 0.991 22 E CA 3.472 59.887 56.400 0.025 0.000 0.810 22 E CB -0.497 29.239 29.700 0.061 0.000 0.742 22 E HN -0.374 8.027 8.360 0.069 0.000 0.466 23 N N -1.081 117.602 118.700 -0.028 0.000 2.104 23 N HA -0.345 nan 4.740 nan 0.000 0.190 23 N C 1.998 177.450 175.510 -0.096 0.000 1.024 23 N CA 3.523 56.531 53.050 -0.070 0.000 0.853 23 N CB 0.009 38.423 38.487 -0.122 0.000 1.008 23 N HN -0.480 7.782 8.380 -0.018 0.107 0.424 24 E N 0.664 120.780 120.200 -0.139 0.000 2.028 24 E HA -0.317 nan 4.350 nan 0.000 0.191 24 E C 2.092 178.661 176.600 -0.052 0.000 0.988 24 E CA 3.163 59.500 56.400 -0.105 0.000 0.799 24 E CB 0.021 29.652 29.700 -0.114 0.000 0.755 24 E HN -0.667 7.493 8.360 -0.186 0.089 0.447 25 V N -0.215 119.677 119.914 -0.037 0.000 2.317 25 V HA -0.481 nan 4.120 nan 0.000 0.251 25 V C 1.901 177.986 176.094 -0.016 0.000 1.065 25 V CA 3.993 66.282 62.300 -0.019 0.000 1.049 25 V CB -1.271 30.546 31.823 -0.010 0.000 0.651 25 V HN -0.270 7.896 8.190 -0.039 0.000 0.450 26 A N -1.129 121.680 122.820 -0.018 0.000 1.832 26 A HA -0.314 nan 4.320 nan 0.000 0.214 26 A C 1.835 179.410 177.584 -0.016 0.000 1.200 26 A CA 3.316 55.345 52.037 -0.013 0.000 0.610 26 A CB -0.752 18.242 19.000 -0.011 0.000 0.842 26 A HN -0.086 8.041 8.150 -0.023 0.010 0.444 27 R N -1.408 119.077 120.500 -0.024 0.000 2.117 27 R HA -0.372 nan 4.340 nan 0.000 0.243 27 R C 2.498 178.788 176.300 -0.017 0.000 1.143 27 R CA 3.080 59.167 56.100 -0.022 0.000 0.968 27 R CB -0.123 30.160 30.300 -0.029 0.000 0.863 27 R HN -0.415 7.835 8.270 -0.033 0.000 0.444 28 L N 0.169 121.382 121.223 -0.018 0.000 1.976 28 L HA -0.291 nan 4.340 nan 0.000 0.209 28 L C 1.263 178.128 176.870 -0.009 0.000 1.071 28 L CA 3.512 58.344 54.840 -0.012 0.000 0.746 28 L CB -0.255 41.796 42.059 -0.013 0.000 0.890 28 L HN 0.620 8.714 8.230 -0.024 0.122 0.432 29 K N -1.618 118.777 120.400 -0.008 0.000 2.147 29 K HA -0.352 nan 4.320 nan 0.000 0.205 29 K C 2.249 178.846 176.600 -0.005 0.000 1.049 29 K CA 3.317 59.600 56.287 -0.006 0.000 0.936 29 K CB -0.016 32.481 32.500 -0.005 0.000 0.722 29 K HN 0.173 8.305 8.250 -0.010 0.112 0.446 30 K N -1.467 118.929 120.400 -0.006 0.000 2.167 30 K HA -0.120 nan 4.320 nan 0.000 0.203 30 K C 2.272 178.869 176.600 -0.005 0.000 1.052 30 K CA 2.113 58.397 56.287 -0.005 0.000 0.956 30 K CB -0.321 32.175 32.500 -0.006 0.000 0.735 30 K HN -0.140 8.103 8.250 -0.008 0.002 0.451 31 L N -0.474 120.745 121.223 -0.006 0.000 2.275 31 L HA -0.206 nan 4.340 nan 0.000 0.215 31 L C 2.116 178.984 176.870 -0.003 0.000 1.119 31 L CA 2.577 57.414 54.840 -0.005 0.000 0.790 31 L CB 0.061 42.116 42.059 -0.005 0.000 0.919 31 L HN 0.121 8.154 8.230 -0.007 0.193 0.443 32 V N -3.206 116.706 119.914 -0.003 0.000 3.646 32 V HA -0.092 nan 4.120 nan 0.000 0.277 32 V C 0.561 176.654 176.094 -0.002 0.000 1.274 32 V CA 0.750 63.048 62.300 -0.002 0.000 1.164 32 V CB -1.925 29.896 31.823 -0.002 0.000 0.926 32 V HN -0.444 7.623 8.190 -0.004 0.120 0.442 33 G N -1.410 107.389 108.800 -0.002 0.000 2.944 33 G HA2 0.154 nan 3.960 nan 0.000 0.220 33 G HA3 0.154 nan 3.960 nan 0.000 0.220 33 G C -1.212 173.686 174.900 -0.002 0.000 1.100 33 G CA 0.187 45.285 45.100 -0.002 0.000 0.780 33 G HN -0.202 7.881 8.290 -0.003 0.206 0.539 34 E N -0.801 119.398 120.200 -0.002 0.000 2.656 34 E HA 0.085 nan 4.350 nan 0.000 0.395 34 E C -2.043 174.556 176.600 -0.002 0.000 1.028 34 E CA 0.449 56.848 56.400 -0.002 0.000 0.728 34 E CB 0.203 29.901 29.700 -0.002 0.000 1.577 34 E HN -0.658 7.701 8.360 -0.002 0.000 0.384 35 R N 0.000 120.499 120.500 -0.002 0.000 0.000 35 R HA 0.000 nan 4.340 nan 0.000 0.000 35 R CA 0.000 56.099 56.100 -0.001 0.000 0.000 35 R CB 0.000 30.299 30.300 -0.001 0.000 0.000 35 R HN 0.000 8.269 8.270 -0.001 0.000 0.000