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 1zwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIQLMHNLGK HLNSMERVEW LRKKLQDVHN FVAL 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 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 I N 3.376 123.934 120.570 -0.019 0.000 2.347 2 I HA 0.218 4.377 4.170 -0.018 0.000 0.283 2 I C -0.630 175.469 176.117 -0.029 0.000 1.058 2 I CA -0.450 60.836 61.300 -0.023 0.000 1.202 2 I CB -0.774 37.210 38.000 -0.026 0.000 1.386 2 I HN 0.040 8.237 8.210 -0.021 0.000 0.475 3 Q N 7.748 127.530 119.800 -0.029 0.000 3.244 3 Q HA 0.261 4.571 4.340 -0.051 0.000 0.249 3 Q C -1.157 174.816 176.000 -0.046 0.000 0.951 3 Q CA -0.189 55.588 55.803 -0.043 0.000 0.740 3 Q CB -0.806 27.908 28.738 -0.041 0.000 1.334 3 Q HN 0.589 8.846 8.270 -0.023 0.000 0.448 4 L N -1.936 119.262 121.223 -0.041 0.000 3.132 4 L HA 0.380 4.707 4.340 -0.023 0.000 0.333 4 L C -1.459 175.410 176.870 -0.002 0.000 1.293 4 L CA -0.169 54.660 54.840 -0.018 0.000 0.809 4 L CB 0.300 42.361 42.059 0.003 0.000 1.244 4 L HN -0.207 7.999 8.230 -0.040 0.000 0.586 5 M N 0.843 120.412 119.600 -0.052 0.000 2.421 5 M HA 0.246 4.783 4.480 0.095 0.000 0.287 5 M C -1.117 175.129 176.300 -0.091 0.000 1.183 5 M CA 0.223 55.526 55.300 0.003 0.000 0.916 5 M CB 2.866 35.470 32.600 0.006 0.000 1.701 5 M HN -0.646 7.577 8.290 -0.111 0.000 0.470 6 H N 2.561 121.635 119.070 0.008 0.000 2.556 6 H HA 0.146 4.707 4.556 0.009 0.000 0.310 6 H C -0.113 175.224 175.328 0.014 0.000 1.057 6 H CA -0.338 55.715 56.048 0.008 0.000 1.264 6 H CB 0.505 30.269 29.762 0.003 0.000 1.404 6 H HN 0.255 8.696 8.280 0.268 0.000 0.462 7 N N 3.737 122.482 118.700 0.074 0.000 2.681 7 N HA -0.361 4.413 4.740 0.057 0.000 0.259 7 N C -0.662 174.896 175.510 0.080 0.000 1.066 7 N CA 0.670 53.761 53.050 0.069 0.000 0.717 7 N CB -0.347 38.177 38.487 0.061 0.000 0.885 7 N HN 0.604 8.996 8.380 0.020 0.000 0.547 8 L N -0.799 120.468 121.223 0.072 0.000 2.121 8 L HA -0.046 4.331 4.340 0.061 0.000 0.200 8 L C -0.071 176.864 176.870 0.108 0.000 1.077 8 L CA 1.872 56.750 54.840 0.065 0.000 0.766 8 L CB 0.465 42.538 42.059 0.023 0.000 0.931 8 L HN 0.243 8.506 8.230 0.056 0.000 0.452 9 G N -6.848 102.041 108.800 0.147 0.000 2.260 9 G HA2 -0.278 3.998 3.960 0.526 0.000 0.179 9 G HA3 -0.278 3.805 3.960 0.204 0.000 0.179 9 G C 0.274 175.173 174.900 -0.001 0.000 1.002 9 G CA -0.275 44.959 45.100 0.223 0.000 0.677 9 G HN -0.187 8.176 8.290 0.122 0.000 0.486 10 K N -0.898 119.459 120.400 -0.072 0.000 10.669 10 K HA -0.439 3.722 4.320 -0.265 0.000 0.523 10 K C -0.403 175.908 176.600 -0.481 0.000 0.380 10 K CA 2.530 58.645 56.287 -0.285 0.000 1.946 10 K CB -1.306 31.039 32.500 -0.260 0.000 0.755 10 K HN 0.455 8.687 8.250 -0.030 0.000 1.190 11 H N -0.529 118.463 119.070 -0.129 0.000 2.490 11 H HA 0.154 4.662 4.556 -0.080 0.000 0.285 11 H C -1.373 173.887 175.328 -0.114 0.000 1.127 11 H CA 0.118 56.094 56.048 -0.119 0.000 0.993 11 H CB 0.390 30.062 29.762 -0.150 0.000 1.653 11 H HN -0.461 7.668 8.280 -0.181 0.043 0.557 12 L N -7.890 113.316 121.223 -0.029 0.000 3.041 12 L HA 0.249 4.655 4.340 0.005 -0.064 0.278 12 L C -2.806 174.078 176.870 0.024 0.000 1.051 12 L CA -1.296 53.543 54.840 -0.002 0.000 0.957 12 L CB 2.751 44.802 42.059 -0.013 0.000 1.538 12 L HN -0.768 7.351 8.230 -0.060 0.075 0.393 13 N N -2.909 115.816 118.700 0.042 0.000 2.604 13 N HA 0.234 4.998 4.740 0.039 0.000 0.297 13 N C 0.758 176.313 175.510 0.075 0.000 1.266 13 N CA -0.717 52.362 53.050 0.047 0.000 0.961 13 N CB 2.242 40.748 38.487 0.033 0.000 1.166 13 N HN -0.237 8.439 8.380 0.040 -0.272 0.601 14 S N -1.205 114.532 115.700 0.062 0.000 2.356 14 S HA -0.270 4.364 4.470 0.081 -0.116 0.223 14 S C 1.790 176.426 174.600 0.061 0.000 1.032 14 S CA 3.261 61.499 58.200 0.065 0.000 1.005 14 S CB 0.294 63.523 63.200 0.047 0.000 0.867 14 S HN 0.345 8.684 8.310 0.049 0.000 0.449 15 M N 0.129 119.758 119.600 0.048 0.000 2.279 15 M HA -0.325 4.175 4.480 0.034 0.000 0.264 15 M C 2.179 178.513 176.300 0.056 0.000 1.062 15 M CA 3.579 58.903 55.300 0.041 0.000 1.099 15 M CB 0.051 32.669 32.600 0.030 0.000 1.394 15 M HN -0.273 8.321 8.290 0.042 -0.278 0.426 16 E N -1.270 118.976 120.200 0.076 0.000 2.122 16 E HA -0.255 4.144 4.350 0.081 0.000 0.190 16 E C 2.058 178.770 176.600 0.186 0.000 0.977 16 E CA 2.489 58.951 56.400 0.102 0.000 0.820 16 E CB -0.176 29.574 29.700 0.083 0.000 0.770 16 E HN -0.668 7.599 8.360 0.073 0.136 0.462 17 R N 1.066 121.696 120.500 0.218 0.000 2.094 17 R HA -0.293 4.446 4.340 0.665 0.000 0.239 17 R C 2.058 178.401 176.300 0.071 0.000 1.137 17 R CA 2.972 59.247 56.100 0.292 0.000 0.943 17 R CB -0.698 29.722 30.300 0.199 0.000 0.850 17 R HN 0.198 8.384 8.270 0.165 0.184 0.433 18 V N -1.548 118.386 119.914 0.034 0.000 2.317 18 V HA -0.398 3.684 4.120 -0.062 0.000 0.251 18 V C 1.392 177.477 176.094 -0.016 0.000 1.065 18 V CA 4.398 66.687 62.300 -0.019 0.000 1.049 18 V CB -0.434 31.389 31.823 -0.000 0.000 0.651 18 V HN -0.277 7.947 8.190 0.056 0.000 0.450 19 E N -0.263 119.961 120.200 0.040 0.000 2.170 19 E HA -0.179 4.179 4.350 0.013 0.000 0.191 19 E C 1.365 178.028 176.600 0.105 0.000 0.981 19 E CA 2.234 58.662 56.400 0.046 0.000 0.830 19 E CB -0.637 29.092 29.700 0.049 0.000 0.775 19 E HN -0.682 7.704 8.360 0.066 0.013 0.470 20 W N 0.860 122.140 121.300 -0.034 0.000 2.333 20 W HA -0.344 4.281 4.660 -0.058 0.000 0.316 20 W C 1.600 178.099 176.519 -0.034 0.000 1.215 20 W CA 2.245 59.567 57.345 -0.038 0.000 1.278 20 W CB 0.332 29.780 29.460 -0.019 0.000 1.154 20 W HN 0.360 8.503 8.180 0.257 0.191 0.486 21 L N -2.413 118.548 121.223 -0.437 0.000 2.141 21 L HA -0.332 3.376 4.340 -1.053 0.000 0.209 21 L C 2.752 179.465 176.870 -0.262 0.000 1.094 21 L CA 2.094 56.546 54.840 -0.647 0.000 0.763 21 L CB -1.737 39.977 42.059 -0.575 0.000 0.908 21 L HN 0.628 8.553 8.230 -0.321 0.112 0.437 22 R N -0.739 119.685 120.500 -0.126 0.000 2.066 22 R HA -0.357 3.939 4.340 -0.073 0.000 0.232 22 R C 2.486 178.767 176.300 -0.031 0.000 1.131 22 R CA 3.758 59.820 56.100 -0.063 0.000 0.955 22 R CB -0.265 30.015 30.300 -0.033 0.000 0.851 22 R HN -0.672 7.414 8.270 -0.102 0.123 0.432 23 K N -0.813 119.588 120.400 0.001 0.000 2.148 23 K HA -0.303 3.997 4.320 -0.033 0.000 0.204 23 K C 1.767 178.397 176.600 0.050 0.000 1.050 23 K CA 3.031 59.315 56.287 -0.005 0.000 0.942 23 K CB -0.270 32.204 32.500 -0.043 0.000 0.724 23 K HN 0.120 8.385 8.250 0.024 0.000 0.446 24 K N -1.453 118.998 120.400 0.084 0.000 2.127 24 K HA -0.315 4.175 4.320 0.283 0.000 0.208 24 K C 1.862 178.492 176.600 0.051 0.000 1.047 24 K CA 3.261 59.608 56.287 0.100 0.000 0.927 24 K CB -0.150 32.228 32.500 -0.203 0.000 0.716 24 K HN -0.198 7.967 8.250 0.047 0.114 0.450 25 L N -3.929 117.297 121.223 0.006 0.000 2.202 25 L HA -0.087 4.272 4.340 0.033 0.000 0.205 25 L C 1.336 178.240 176.870 0.057 0.000 1.083 25 L CA 2.051 56.904 54.840 0.022 0.000 0.790 25 L CB 0.530 42.584 42.059 -0.009 0.000 0.942 25 L HN -0.798 7.403 8.230 -0.027 0.013 0.452 26 Q N -3.392 116.440 119.800 0.053 0.000 2.444 26 Q HA -0.194 4.199 4.340 0.088 0.000 0.206 26 Q C 0.652 176.747 176.000 0.157 0.000 0.948 26 Q CA 2.089 57.943 55.803 0.086 0.000 0.946 26 Q CB 0.004 28.776 28.738 0.057 0.000 1.027 26 Q HN -0.632 7.588 8.270 0.029 0.068 0.513 27 D N -2.207 118.290 120.400 0.162 0.000 2.449 27 D HA 0.124 5.073 4.640 0.515 0.000 0.210 27 D C 1.672 178.129 176.300 0.261 0.000 1.094 27 D CA 1.435 55.615 54.000 0.301 0.000 0.846 27 D CB 0.590 41.487 40.800 0.161 0.000 1.003 27 D HN -0.079 8.291 8.370 0.118 0.070 0.504 28 V N -1.401 118.622 119.914 0.183 0.000 2.392 28 V HA -0.294 3.903 4.120 0.128 0.000 0.249 28 V C 0.678 176.853 176.094 0.135 0.000 1.059 28 V CA 3.247 65.633 62.300 0.144 0.000 1.051 28 V CB -0.639 31.258 31.823 0.122 0.000 0.658 28 V HN -0.801 7.485 8.190 0.159 0.000 0.455 29 H N 0.263 119.386 119.070 0.088 0.000 2.550 29 H HA 0.172 4.755 4.556 0.046 0.000 0.304 29 H C -0.794 174.572 175.328 0.062 0.000 1.086 29 H CA -0.643 55.441 56.048 0.061 0.000 1.089 29 H CB -0.737 29.053 29.762 0.047 0.000 1.528 29 H HN -0.135 8.285 8.280 0.259 0.015 0.539 30 N N -1.410 117.362 118.700 0.120 0.000 4.753 30 N HA -0.407 4.340 4.740 0.013 0.000 0.349 30 N C -2.440 173.166 175.510 0.160 0.000 1.769 30 N CA 1.509 54.586 53.050 0.044 0.000 2.863 30 N CB 0.041 38.480 38.487 -0.081 0.000 0.423 30 N HN -0.485 7.813 8.380 0.137 0.164 0.781 31 F N -0.827 119.153 119.950 0.050 0.000 2.597 31 F HA 0.256 4.816 4.527 0.055 0.000 0.336 31 F C 0.360 176.182 175.800 0.036 0.000 1.432 31 F CA -2.240 55.789 58.000 0.048 0.000 1.120 31 F CB -0.313 38.715 39.000 0.046 0.000 1.253 31 F HN 0.284 8.129 8.300 -0.758 0.000 0.546 32 V N -3.600 116.269 119.914 -0.075 0.000 5.359 32 V HA -0.392 3.679 4.120 -0.080 0.000 0.278 32 V C -1.891 174.095 176.094 -0.179 0.000 0.622 32 V CA 0.669 62.920 62.300 -0.082 0.000 0.649 32 V CB -3.112 28.716 31.823 0.008 0.000 0.408 32 V HN -0.355 7.848 8.190 -0.031 -0.032 0.918 33 A N 1.538 124.116 122.820 -0.402 0.000 2.599 33 A HA 0.268 4.463 4.320 -0.209 0.000 0.281 33 A C -1.241 176.125 177.584 -0.363 0.000 1.137 33 A CA -0.652 51.145 52.037 -0.400 0.000 0.767 33 A CB 1.431 20.071 19.000 -0.601 0.000 1.266 33 A HN -0.472 7.642 8.150 -0.496 -0.262 0.420 34 L N 0.000 121.105 121.223 -0.196 0.000 2.949 34 L HA 0.000 4.280 4.340 -0.100 0.000 0.249 34 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 34 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 34 L HN 0.000 8.141 8.230 -0.149 0.000 0.502