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 3bz1_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 2.998 123.197 120.200 -0.002 0.000 2.227 2 E HA 0.512 4.862 4.350 -0.000 0.000 0.282 2 E C -2.152 174.447 176.600 -0.002 0.000 1.015 2 E CA -1.435 54.964 56.400 -0.002 0.000 0.823 2 E CB 1.079 30.777 29.700 -0.002 0.000 1.081 2 E HN 0.243 nan 8.360 nan 0.000 0.396 3 P HA -0.038 nan 4.420 nan 0.000 0.258 3 P C -0.649 176.649 177.300 -0.002 0.000 1.214 3 P CA -0.023 63.076 63.100 -0.002 0.000 0.872 3 P CB 0.061 31.759 31.700 -0.002 0.000 0.890 4 N N 5.465 124.164 118.700 -0.002 0.000 2.301 4 N HA -0.071 4.669 4.740 -0.000 0.000 0.267 4 N C -1.368 174.141 175.510 -0.003 0.000 1.304 4 N CA -0.726 52.322 53.050 -0.002 0.000 0.851 4 N CB 0.557 39.043 38.487 -0.003 0.000 1.070 4 N HN 0.274 nan 8.380 nan 0.000 0.483 5 P HA 0.123 nan 4.420 nan 0.000 0.256 5 P C -0.568 176.730 177.300 -0.003 0.000 1.384 5 P CA 0.231 63.330 63.100 -0.002 0.000 0.879 5 P CB 0.113 31.812 31.700 -0.002 0.000 1.403 6 N N 0.169 118.868 118.700 -0.003 0.000 2.205 6 N HA 0.037 4.777 4.740 -0.000 0.000 0.201 6 N C 0.227 175.735 175.510 -0.003 0.000 1.128 6 N CA -0.194 52.854 53.050 -0.003 0.000 0.867 6 N CB -0.053 38.432 38.487 -0.003 0.000 0.996 6 N HN 0.174 nan 8.380 nan 0.000 0.503 7 R N 0.178 120.676 120.500 -0.003 0.000 2.404 7 R HA 0.566 4.906 4.340 -0.000 0.000 0.291 7 R C -0.564 175.734 176.300 -0.004 0.000 1.025 7 R CA -0.459 55.639 56.100 -0.004 0.000 0.991 7 R CB 0.436 30.734 30.300 -0.004 0.000 1.053 7 R HN -0.080 nan 8.270 nan 0.000 0.479 8 Q N 1.344 121.141 119.800 -0.004 0.000 2.445 8 Q HA 0.591 4.931 4.340 -0.000 0.000 0.281 8 Q C -2.179 173.817 176.000 -0.005 0.000 1.101 8 Q CA -1.765 54.035 55.803 -0.005 0.000 0.833 8 Q CB 1.438 30.173 28.738 -0.005 0.000 1.416 8 Q HN 0.697 nan 8.270 nan 0.000 0.451 9 P HA 0.381 nan 4.420 nan 0.000 0.278 9 P C -1.135 176.160 177.300 -0.007 0.000 1.258 9 P CA -0.451 62.645 63.100 -0.007 0.000 0.811 9 P CB 0.915 32.611 31.700 -0.007 0.000 1.063 10 V N 0.514 120.422 119.914 -0.008 0.000 2.667 10 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 10 V C 0.183 176.270 176.094 -0.012 0.000 1.048 10 V CA -0.516 61.778 62.300 -0.009 0.000 0.928 10 V CB 1.633 33.450 31.823 -0.009 0.000 1.004 10 V HN 0.775 nan 8.190 nan 0.000 0.444 11 E N 3.043 123.235 120.200 -0.013 0.000 2.356 11 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 11 E C -2.360 174.228 176.600 -0.020 0.000 0.904 11 E CA -0.838 55.551 56.400 -0.017 0.000 0.757 11 E CB 2.797 32.487 29.700 -0.016 0.000 1.232 11 E HN 0.522 nan 8.360 nan 0.000 0.442 12 L N 4.157 125.364 121.223 -0.027 0.000 2.555 12 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 12 L C -1.149 175.690 176.870 -0.050 0.000 0.972 12 L CA -0.368 54.451 54.840 -0.034 0.000 0.876 12 L CB 1.161 43.200 42.059 -0.033 0.000 1.216 12 L HN 0.671 nan 8.230 nan 0.000 0.415 13 N N 2.505 121.173 118.700 -0.052 0.000 2.317 13 N HA 0.191 4.931 4.740 -0.000 0.000 0.245 13 N C 0.919 176.357 175.510 -0.120 0.000 1.294 13 N CA -0.199 52.809 53.050 -0.069 0.000 0.924 13 N CB 0.502 38.958 38.487 -0.051 0.000 1.186 13 N HN 0.602 nan 8.380 nan 0.000 0.495 14 R N -0.807 119.597 120.500 -0.160 0.000 2.073 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 14 R C 1.354 177.421 176.300 -0.389 0.000 1.134 14 R CA 1.800 57.709 56.100 -0.317 0.000 0.952 14 R CB -0.654 29.467 30.300 -0.299 0.000 0.850 14 R HN 0.752 nan 8.270 nan 0.000 0.433 15 T N 0.259 114.708 114.554 -0.174 0.000 2.720 15 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 15 T C 1.841 176.527 174.700 -0.023 0.000 1.037 15 T CA 1.806 63.879 62.100 -0.045 0.000 1.144 15 T CB -0.137 68.742 68.868 0.018 0.000 0.864 15 T HN 0.308 nan 8.240 nan 0.000 0.444 16 S N 1.145 116.816 115.700 -0.048 0.000 2.382 16 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 16 S C 1.907 176.494 174.600 -0.022 0.000 1.027 16 S CA 0.802 58.990 58.200 -0.020 0.000 0.991 16 S CB -0.478 62.706 63.200 -0.026 0.000 0.823 16 S HN 0.352 nan 8.310 nan 0.000 0.469 17 L N 0.849 122.017 121.223 -0.093 0.000 1.989 17 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 17 L C 2.035 178.932 176.870 0.046 0.000 1.071 17 L CA 1.885 56.678 54.840 -0.078 0.000 0.749 17 L CB -0.780 41.159 42.059 -0.200 0.000 0.890 17 L HN 0.204 nan 8.230 nan 0.000 0.431 18 Y N -0.138 120.165 120.300 0.005 0.000 2.070 18 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 18 Y C 2.576 178.480 175.900 0.007 0.000 1.148 18 Y CA 1.494 59.597 58.100 0.006 0.000 1.125 18 Y CB -1.155 37.308 38.460 0.005 0.000 0.975 18 Y HN 0.144 nan 8.280 nan 0.000 0.492 19 L N -0.721 120.608 121.223 0.176 0.000 2.081 19 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 19 L C 2.587 179.500 176.870 0.073 0.000 1.080 19 L CA 1.379 56.277 54.840 0.098 0.000 0.754 19 L CB -1.123 40.976 42.059 0.067 0.000 0.893 19 L HN 0.348 nan 8.230 nan 0.000 0.433 20 G N 0.051 108.890 108.800 0.066 0.000 2.484 20 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 20 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 20 G C 1.528 176.462 174.900 0.056 0.000 1.219 20 G CA 0.642 45.770 45.100 0.048 0.000 0.791 20 G HN 0.231 nan 8.290 nan 0.000 0.550 21 L N -0.094 121.175 121.223 0.076 0.000 2.043 21 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 21 L C 2.783 179.688 176.870 0.059 0.000 1.075 21 L CA 0.850 55.733 54.840 0.073 0.000 0.752 21 L CB -0.591 41.530 42.059 0.103 0.000 0.891 21 L HN 0.231 nan 8.230 nan 0.000 0.432 22 L N -0.093 121.167 121.223 0.063 0.000 2.043 22 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 22 L C 2.340 179.233 176.870 0.038 0.000 1.075 22 L CA 1.673 56.537 54.840 0.040 0.000 0.752 22 L CB -0.494 41.586 42.059 0.035 0.000 0.891 22 L HN 0.154 nan 8.230 nan 0.000 0.432 23 L N -1.048 120.200 121.223 0.042 0.000 2.005 23 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 23 L C 2.302 179.195 176.870 0.040 0.000 1.072 23 L CA 1.712 56.576 54.840 0.040 0.000 0.744 23 L CB -0.554 41.527 42.059 0.036 0.000 0.895 23 L HN 0.217 nan 8.230 nan 0.000 0.433 24 I N -0.447 120.145 120.570 0.036 0.000 2.099 24 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 24 I C 2.417 178.554 176.117 0.035 0.000 1.066 24 I CA 1.694 63.013 61.300 0.031 0.000 1.324 24 I CB -0.759 37.259 38.000 0.029 0.000 1.037 24 I HN 0.204 nan 8.210 nan 0.000 0.401 25 L N -0.078 121.165 121.223 0.034 0.000 1.971 25 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 25 L C 2.686 179.576 176.870 0.033 0.000 1.072 25 L CA 1.973 56.831 54.840 0.030 0.000 0.758 25 L CB -1.016 41.058 42.059 0.026 0.000 0.889 25 L HN 0.322 nan 8.230 nan 0.000 0.433 26 V N -2.210 117.725 119.914 0.035 0.000 2.407 26 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 26 V C 2.274 178.408 176.094 0.066 0.000 1.055 26 V CA 1.556 63.879 62.300 0.040 0.000 1.049 26 V CB -0.724 31.121 31.823 0.035 0.000 0.662 26 V HN 0.370 nan 8.190 nan 0.000 0.455 27 L N 0.585 121.860 121.223 0.088 0.000 2.042 27 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 27 L C 3.063 180.037 176.870 0.174 0.000 1.076 27 L CA 1.841 56.782 54.840 0.169 0.000 0.749 27 L CB -0.885 41.245 42.059 0.117 0.000 0.893 27 L HN 0.472 nan 8.230 nan 0.000 0.432 28 A N -0.403 122.458 122.820 0.068 0.000 1.933 28 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 28 A C 2.156 179.735 177.584 -0.008 0.000 1.175 28 A CA 1.528 53.568 52.037 0.004 0.000 0.628 28 A CB -0.577 18.426 19.000 0.005 0.000 0.814 28 A HN 0.335 nan 8.150 nan 0.000 0.444 29 L N -1.252 119.982 121.223 0.019 0.000 2.291 29 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 29 L C 2.048 178.915 176.870 -0.006 0.000 1.120 29 L CA 1.264 56.107 54.840 0.006 0.000 0.799 29 L CB -0.285 41.780 42.059 0.010 0.000 0.925 29 L HN 0.384 nan 8.230 nan 0.000 0.446 30 L N -2.292 118.940 121.223 0.015 0.000 2.202 30 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 30 L C 1.654 178.445 176.870 -0.132 0.000 1.083 30 L CA 1.573 56.385 54.840 -0.046 0.000 0.790 30 L CB -0.326 41.704 42.059 -0.048 0.000 0.942 30 L HN 0.140 nan 8.230 nan 0.000 0.452 31 F N -0.999 118.880 119.950 -0.118 0.000 2.714 31 F HA 0.069 4.596 4.527 0.000 0.000 0.294 31 F C 2.566 177.990 175.800 -0.628 0.000 1.120 31 F CA 0.695 58.537 58.000 -0.263 0.000 1.398 31 F CB -0.473 38.258 39.000 -0.449 0.000 1.120 31 F HN 0.140 nan 8.300 nan 0.000 0.589 32 S N -0.791 114.675 115.700 -0.390 0.000 2.387 32 S HA -0.229 4.241 4.470 -0.000 0.000 0.230 32 S C 2.161 176.747 174.600 -0.023 0.000 1.035 32 S CA 1.666 59.669 58.200 -0.328 0.000 1.014 32 S CB -0.957 62.206 63.200 -0.061 0.000 0.836 32 S HN 0.260 nan 8.310 nan 0.000 0.466 33 S N 1.181 116.860 115.700 -0.036 0.000 2.383 33 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 33 S C 1.540 176.055 174.600 -0.141 0.000 1.030 33 S CA 1.559 59.694 58.200 -0.109 0.000 1.002 33 S CB -0.574 62.401 63.200 -0.375 0.000 0.829 33 S HN 0.741 nan 8.310 nan 0.000 0.467 34 Y N -0.331 120.027 120.300 0.097 0.000 2.475 34 Y HA 0.139 4.689 4.550 -0.000 0.000 0.289 34 Y C 1.844 177.965 175.900 0.369 0.000 1.121 34 Y CA 0.129 58.349 58.100 0.199 0.000 1.257 34 Y CB -0.307 38.266 38.460 0.189 0.000 1.026 34 Y HN 0.179 nan 8.280 nan 0.000 0.555 35 F N -1.482 118.559 119.950 0.151 0.000 2.163 35 F HA -0.097 4.430 4.527 0.000 0.000 0.297 35 F C 1.749 177.513 175.800 -0.060 0.000 1.094 35 F CA 0.601 58.596 58.000 -0.009 0.000 1.290 35 F CB -1.290 37.609 39.000 -0.169 0.000 1.017 35 F HN 0.019 nan 8.300 nan 0.000 0.483 36 F N -0.102 119.995 119.950 0.245 0.000 2.456 36 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 36 F C 1.333 177.183 175.800 0.082 0.000 1.104 36 F CA 0.331 58.403 58.000 0.121 0.000 1.435 36 F CB -1.011 38.024 39.000 0.058 0.000 1.078 36 F HN -0.041 nan 8.300 nan 0.000 0.546 37 N N 0.000 118.850 118.700 0.250 0.000 1.763 37 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 37 N CA 0.000 53.140 53.050 0.150 0.000 0.885 37 N CB 0.000 38.581 38.487 0.156 0.000 1.341 37 N HN 0.000 nan 8.380 nan 0.000 0.667