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 1vzj_1_D DATA FIRST_RESID 1 DATA SEQUENCE DTLDEAERQW KAEFHRWSSY XVHWKNQFDH YS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 T N -1.517 113.035 114.554 -0.003 0.000 3.023 2 T HA 0.047 4.394 4.350 -0.005 0.000 0.266 2 T C 1.892 176.590 174.700 -0.004 0.000 1.093 2 T CA 0.581 62.680 62.100 -0.002 0.000 1.129 2 T CB -0.047 68.818 68.868 -0.006 0.000 0.899 2 T HN 0.277 nan 8.240 nan 0.000 0.491 3 L N 0.790 122.007 121.223 -0.010 0.000 2.095 3 L HA 0.001 4.339 4.340 -0.005 0.000 0.204 3 L C 2.696 179.561 176.870 -0.008 0.000 1.080 3 L CA 1.299 56.129 54.840 -0.017 0.000 0.759 3 L CB -0.540 41.502 42.059 -0.028 0.000 0.914 3 L HN 0.186 nan 8.230 nan 0.000 0.439 4 D N 0.081 120.480 120.400 -0.001 0.000 2.123 4 D HA -0.223 4.415 4.640 -0.005 0.000 0.196 4 D C 2.028 178.340 176.300 0.020 0.000 0.992 4 D CA 1.244 55.249 54.000 0.009 0.000 0.833 4 D CB 0.141 40.947 40.800 0.010 0.000 0.954 4 D HN 0.196 nan 8.370 nan 0.000 0.455 5 E N 0.650 120.861 120.200 0.017 0.000 2.110 5 E HA -0.076 4.272 4.350 -0.005 0.000 0.193 5 E C 1.835 178.456 176.600 0.036 0.000 0.988 5 E CA 1.160 57.575 56.400 0.025 0.000 0.804 5 E CB -0.217 29.494 29.700 0.018 0.000 0.745 5 E HN 0.191 nan 8.360 nan 0.000 0.458 6 A N 0.415 123.252 122.820 0.028 0.000 1.897 6 A HA -0.156 4.162 4.320 -0.005 0.000 0.215 6 A C 2.184 179.814 177.584 0.076 0.000 1.181 6 A CA 1.558 53.619 52.037 0.040 0.000 0.620 6 A CB -0.571 18.430 19.000 0.003 0.000 0.821 6 A HN 0.377 nan 8.150 nan 0.000 0.443 7 E N -0.242 119.987 120.200 0.049 0.000 2.051 7 E HA -0.237 4.110 4.350 -0.005 0.000 0.192 7 E C 2.320 178.999 176.600 0.132 0.000 0.991 7 E CA 1.134 57.580 56.400 0.077 0.000 0.799 7 E CB -0.182 29.538 29.700 0.033 0.000 0.748 7 E HN 0.522 nan 8.360 nan 0.000 0.449 8 R N 0.587 121.139 120.500 0.087 0.000 2.080 8 R HA -0.212 4.126 4.340 -0.005 0.000 0.236 8 R C 2.481 178.830 176.300 0.081 0.000 1.137 8 R CA 2.092 58.238 56.100 0.077 0.000 0.943 8 R CB -0.401 29.931 30.300 0.054 0.000 0.846 8 R HN 0.320 nan 8.270 nan 0.000 0.431 9 Q N -0.801 119.049 119.800 0.085 0.000 2.226 9 Q HA -0.202 4.135 4.340 -0.005 0.000 0.204 9 Q C 1.764 177.812 176.000 0.081 0.000 0.975 9 Q CA 1.645 57.492 55.803 0.072 0.000 0.866 9 Q CB -0.196 28.582 28.738 0.067 0.000 0.915 9 Q HN 0.487 nan 8.270 nan 0.000 0.440 10 W N 1.181 122.461 121.300 -0.034 0.000 2.444 10 W HA -0.052 4.606 4.660 -0.004 0.000 0.308 10 W C 1.851 178.344 176.519 -0.043 0.000 1.183 10 W CA 1.353 58.664 57.345 -0.057 0.000 1.340 10 W CB 0.045 29.441 29.460 -0.107 0.000 1.138 10 W HN -0.058 nan 8.180 nan 0.000 0.510 11 K N 0.026 120.459 120.400 0.056 0.000 2.063 11 K HA -0.203 4.115 4.320 -0.005 0.000 0.208 11 K C 2.207 178.636 176.600 -0.285 0.000 1.048 11 K CA 1.713 57.892 56.287 -0.180 0.000 0.928 11 K CB -0.685 31.807 32.500 -0.012 0.000 0.713 11 K HN 0.209 nan 8.250 nan 0.000 0.442 12 A N 1.717 124.478 122.820 -0.099 0.000 1.877 12 A HA -0.211 4.106 4.320 -0.005 0.000 0.216 12 A C 1.930 179.499 177.584 -0.025 0.000 1.186 12 A CA 1.558 53.581 52.037 -0.022 0.000 0.620 12 A CB -0.404 18.609 19.000 0.021 0.000 0.822 12 A HN 0.305 nan 8.150 nan 0.000 0.443 13 E N -1.402 118.748 120.200 -0.083 0.000 2.150 13 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 13 E C 1.758 178.333 176.600 -0.040 0.000 0.985 13 E CA 0.901 57.266 56.400 -0.059 0.000 0.814 13 E CB -0.249 29.392 29.700 -0.098 0.000 0.752 13 E HN 0.744 nan 8.360 nan 0.000 0.466 14 F N 1.429 121.089 119.950 -0.484 0.000 2.010 14 F HA -0.277 4.248 4.527 -0.004 0.000 0.296 14 F C 2.316 178.128 175.800 0.019 0.000 1.146 14 F CA 1.826 59.548 58.000 -0.463 0.000 1.181 14 F CB -0.172 38.206 39.000 -1.035 0.000 0.965 14 F HN 0.066 nan 8.300 nan 0.000 0.480 15 H N -0.747 118.279 119.070 -0.073 0.000 2.390 15 H HA -0.236 4.318 4.556 -0.004 0.000 0.298 15 H C 2.328 177.627 175.328 -0.049 0.000 1.106 15 H CA 1.282 57.256 56.048 -0.123 0.000 1.297 15 H CB -0.189 29.555 29.762 -0.030 0.000 1.375 15 H HN 0.262 nan 8.280 nan 0.000 0.509 16 R N 0.164 120.762 120.500 0.163 0.000 2.115 16 R HA -0.159 4.178 4.340 -0.005 0.000 0.226 16 R C 2.106 178.578 176.300 0.288 0.000 1.100 16 R CA 1.286 57.494 56.100 0.179 0.000 0.980 16 R CB -0.187 30.223 30.300 0.184 0.000 0.875 16 R HN 0.408 nan 8.270 nan 0.000 0.445 17 W N 0.720 122.048 121.300 0.047 0.000 2.407 17 W HA -0.024 4.634 4.660 -0.003 0.000 0.305 17 W C 1.979 178.503 176.519 0.007 0.000 1.196 17 W CA 1.478 58.849 57.345 0.042 0.000 1.311 17 W CB -0.464 28.969 29.460 -0.045 0.000 1.135 17 W HN -0.082 nan 8.180 nan 0.000 0.514 18 S N -0.138 115.500 115.700 -0.105 0.000 2.440 18 S HA -0.209 4.258 4.470 -0.005 0.000 0.240 18 S C 1.909 176.349 174.600 -0.267 0.000 1.014 18 S CA 1.539 59.520 58.200 -0.364 0.000 0.980 18 S CB -0.565 62.437 63.200 -0.330 0.000 0.775 18 S HN 0.307 nan 8.310 nan 0.000 0.499 19 S N -0.806 114.813 115.700 -0.136 0.000 2.478 19 S HA 0.226 4.693 4.470 -0.005 0.000 0.222 19 S C 0.359 174.883 174.600 -0.127 0.000 1.008 19 S CA 0.070 58.192 58.200 -0.131 0.000 0.928 19 S CB 0.009 63.130 63.200 -0.133 0.000 0.781 19 S HN 0.458 nan 8.310 nan 0.000 0.518 23 H N -1.286 117.757 119.070 -0.045 0.000 2.423 23 H HA -0.216 4.337 4.556 -0.005 0.000 0.297 23 H C 1.986 177.328 175.328 0.023 0.000 1.075 23 H CA 2.355 58.379 56.048 -0.040 0.000 1.342 23 H CB 0.242 29.952 29.762 -0.086 0.000 1.395 23 H HN 0.615 nan 8.280 nan 0.000 0.530 24 W N 2.224 123.443 121.300 -0.135 0.000 2.409 24 W HA -0.096 4.562 4.660 -0.004 0.000 0.299 24 W C 2.527 178.986 176.519 -0.100 0.000 1.203 24 W CA 1.257 58.511 57.345 -0.151 0.000 1.298 24 W CB -0.007 29.392 29.460 -0.102 0.000 1.127 24 W HN 0.003 nan 8.180 nan 0.000 0.528 25 K N 1.068 121.513 120.400 0.074 0.000 2.063 25 K HA -0.258 4.059 4.320 -0.005 0.000 0.208 25 K C 1.726 178.165 176.600 -0.268 0.000 1.048 25 K CA 2.270 58.504 56.287 -0.088 0.000 0.928 25 K CB -0.942 31.611 32.500 0.089 0.000 0.713 25 K HN 0.192 nan 8.250 nan 0.000 0.442 26 N N -0.250 118.291 118.700 -0.265 0.000 2.084 26 N HA -0.131 4.606 4.740 -0.005 0.000 0.190 26 N C 1.682 176.888 175.510 -0.506 0.000 1.030 26 N CA 1.397 54.216 53.050 -0.385 0.000 0.849 26 N CB -0.012 38.318 38.487 -0.261 0.000 1.012 26 N HN 0.237 nan 8.380 nan 0.000 0.423 27 Q N -0.746 118.791 119.800 -0.438 0.000 2.119 27 Q HA -0.132 4.205 4.340 -0.005 0.000 0.201 27 Q C 1.830 177.650 176.000 -0.300 0.000 0.972 27 Q CA 0.848 56.456 55.803 -0.325 0.000 0.847 27 Q CB -0.381 28.132 28.738 -0.375 0.000 0.903 27 Q HN 0.458 nan 8.270 nan 0.000 0.433 28 F N 2.408 121.937 119.950 -0.702 0.000 2.113 28 F HA -0.169 4.355 4.527 -0.004 0.000 0.297 28 F C 1.597 177.212 175.800 -0.308 0.000 1.103 28 F CA 1.431 59.039 58.000 -0.654 0.000 1.248 28 F CB -0.093 38.162 39.000 -1.241 0.000 0.999 28 F HN -0.005 nan 8.300 nan 0.000 0.475 29 D N -0.886 119.274 120.400 -0.400 0.000 2.178 29 D HA -0.174 4.463 4.640 -0.005 0.000 0.201 29 D C 2.105 178.273 176.300 -0.221 0.000 0.980 29 D CA 1.580 55.364 54.000 -0.360 0.000 0.842 29 D CB -0.568 40.092 40.800 -0.232 0.000 0.948 29 D HN 0.535 nan 8.370 nan 0.000 0.472 30 H N -1.350 117.602 119.070 -0.196 0.000 2.389 30 H HA -0.121 4.432 4.556 -0.004 0.000 0.299 30 H C 1.825 177.063 175.328 -0.149 0.000 1.081 30 H CA 0.668 56.628 56.048 -0.146 0.000 1.345 30 H CB 0.112 29.811 29.762 -0.106 0.000 1.393 30 H HN 0.107 nan 8.280 nan 0.000 0.520 31 Y N 2.338 122.563 120.300 -0.125 0.000 2.053 31 Y HA -0.240 4.307 4.550 -0.004 0.000 0.277 31 Y C 1.423 177.217 175.900 -0.178 0.000 1.159 31 Y CA 1.076 59.083 58.100 -0.154 0.000 1.125 31 Y CB -0.407 37.940 38.460 -0.189 0.000 0.969 31 Y HN 0.019 nan 8.280 nan 0.000 0.492 32 S N 0.000 115.552 115.700 -0.247 0.000 0.000 32 S HA 0.000 4.467 4.470 -0.005 0.000 0.000 32 S CA 0.000 58.037 58.200 -0.272 0.000 0.000 32 S CB 0.000 63.020 63.200 -0.300 0.000 0.000 32 S HN 0.000 nan 8.310 nan 0.000 0.000