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 2wpz_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ENLSKVYHNE NEVARLKKLV GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.471 121.071 119.600 0.001 0.000 2.132 2 M HA -0.103 4.395 4.480 0.030 0.000 0.263 2 M C 1.862 178.162 176.300 0.001 0.000 1.065 2 M CA 2.023 57.323 55.300 0.001 0.000 1.122 2 M CB 0.007 32.607 32.600 0.000 0.000 1.365 2 M HN 0.024 nan 8.290 nan 0.000 0.411 3 K N 0.526 120.926 120.400 0.000 0.000 2.032 3 K HA -0.184 4.154 4.320 0.030 0.000 0.209 3 K C 1.720 178.321 176.600 0.001 0.000 1.048 3 K CA 1.959 58.246 56.287 0.000 0.000 0.927 3 K CB -0.520 31.980 32.500 0.000 0.000 0.712 3 K HN 0.489 nan 8.250 nan 0.000 0.441 4 Q N -0.373 119.429 119.800 0.002 0.000 2.061 4 Q HA -0.149 4.209 4.340 0.030 0.000 0.204 4 Q C 2.041 178.043 176.000 0.003 0.000 0.984 4 Q CA 1.593 57.398 55.803 0.003 0.000 0.846 4 Q CB -0.249 28.491 28.738 0.003 0.000 0.902 4 Q HN 0.285 nan 8.270 nan 0.000 0.421 5 L N 1.318 122.543 121.223 0.003 0.000 2.046 5 L HA -0.172 4.186 4.340 0.030 0.000 0.208 5 L C 1.815 178.687 176.870 0.003 0.000 1.077 5 L CA 1.777 56.619 54.840 0.003 0.000 0.747 5 L CB -0.363 41.697 42.059 0.003 0.000 0.896 5 L HN 0.158 nan 8.230 nan 0.000 0.432 6 E N -0.544 119.657 120.200 0.002 0.000 2.070 6 E HA -0.263 4.105 4.350 0.030 0.000 0.197 6 E C 1.805 178.405 176.600 0.001 0.000 1.004 6 E CA 1.546 57.947 56.400 0.000 0.000 0.805 6 E CB -0.192 29.508 29.700 -0.001 0.000 0.744 6 E HN 0.529 nan 8.360 nan 0.000 0.451 7 D N 0.341 120.742 120.400 0.002 0.000 2.117 7 D HA -0.155 4.503 4.640 0.030 0.000 0.197 7 D C 1.778 178.082 176.300 0.008 0.000 0.987 7 D CA 1.016 55.019 54.000 0.004 0.000 0.829 7 D CB -0.137 40.666 40.800 0.005 0.000 0.961 7 D HN 0.053 nan 8.370 nan 0.000 0.460 8 K N 0.495 120.900 120.400 0.008 0.000 2.057 8 K HA -0.095 4.244 4.320 0.030 0.000 0.207 8 K C 1.958 178.565 176.600 0.012 0.000 1.049 8 K CA 0.722 57.016 56.287 0.011 0.000 0.931 8 K CB 0.040 32.546 32.500 0.010 0.000 0.714 8 K HN -0.068 nan 8.250 nan 0.000 0.440 9 V N 1.638 121.557 119.914 0.008 0.000 2.407 9 V HA -0.189 3.949 4.120 0.030 0.000 0.248 9 V C 2.303 178.401 176.094 0.007 0.000 1.055 9 V CA 1.637 63.941 62.300 0.008 0.000 1.049 9 V CB -0.358 31.467 31.823 0.004 0.000 0.662 9 V HN 0.362 nan 8.190 nan 0.000 0.455 10 E N -0.164 120.038 120.200 0.004 0.000 2.110 10 E HA -0.182 4.186 4.350 0.030 0.000 0.193 10 E C 2.340 178.946 176.600 0.010 0.000 0.988 10 E CA 0.924 57.324 56.400 0.000 0.000 0.804 10 E CB -0.084 29.613 29.700 -0.004 0.000 0.745 10 E HN 0.575 nan 8.360 nan 0.000 0.458 11 E N 0.753 120.965 120.200 0.020 0.000 2.077 11 E HA -0.135 4.233 4.350 0.030 0.000 0.193 11 E C 1.820 178.448 176.600 0.046 0.000 0.989 11 E CA 0.591 57.012 56.400 0.036 0.000 0.800 11 E CB -0.334 29.386 29.700 0.033 0.000 0.746 11 E HN 0.180 nan 8.360 nan 0.000 0.452 12 N N 0.910 119.631 118.700 0.034 0.000 2.120 12 N HA -0.140 4.619 4.740 0.030 0.000 0.188 12 N C 1.815 177.351 175.510 0.042 0.000 1.024 12 N CA 0.461 53.534 53.050 0.038 0.000 0.852 12 N CB -0.441 38.062 38.487 0.026 0.000 1.003 12 N HN 0.086 nan 8.380 nan 0.000 0.424 13 L N 0.988 122.228 121.223 0.028 0.000 2.042 13 L HA -0.075 4.283 4.340 0.030 0.000 0.210 13 L C 2.024 178.915 176.870 0.035 0.000 1.076 13 L CA 1.556 56.410 54.840 0.023 0.000 0.749 13 L CB -1.016 41.041 42.059 -0.004 0.000 0.893 13 L HN 0.031 nan 8.230 nan 0.000 0.432 14 S N -0.378 115.341 115.700 0.031 0.000 2.359 14 S HA -0.224 4.265 4.470 0.030 0.000 0.224 14 S C 1.868 176.543 174.600 0.126 0.000 1.035 14 S CA 1.684 59.909 58.200 0.041 0.000 1.018 14 S CB -0.267 62.982 63.200 0.082 0.000 0.876 14 S HN 0.491 nan 8.310 nan 0.000 0.448 15 K N 0.642 121.138 120.400 0.161 0.000 2.097 15 K HA -0.030 4.308 4.320 0.030 0.000 0.206 15 K C 2.058 178.737 176.600 0.132 0.000 1.049 15 K CA 1.129 57.528 56.287 0.187 0.000 0.933 15 K CB -0.424 32.146 32.500 0.116 0.000 0.717 15 K HN 0.167 nan 8.250 nan 0.000 0.442 16 V N 0.887 120.856 119.914 0.092 0.000 2.343 16 V HA -0.282 3.857 4.120 0.030 0.000 0.247 16 V C 2.109 178.247 176.094 0.073 0.000 1.051 16 V CA 1.773 64.115 62.300 0.070 0.000 1.036 16 V CB -0.582 31.274 31.823 0.056 0.000 0.654 16 V HN 0.281 nan 8.190 nan 0.000 0.451 17 Y N 1.027 121.290 120.300 -0.061 0.000 2.128 17 Y HA -0.303 4.254 4.550 0.012 0.000 0.284 17 Y C 2.530 178.373 175.900 -0.095 0.000 1.154 17 Y CA 2.212 60.244 58.100 -0.114 0.000 1.149 17 Y CB -0.642 37.694 38.460 -0.207 0.000 0.976 17 Y HN 0.426 nan 8.280 nan 0.000 0.505 18 H N -0.678 118.341 119.070 -0.086 0.000 2.353 18 H HA -0.177 4.390 4.556 0.018 0.000 0.300 18 H C 2.350 177.587 175.328 -0.152 0.000 1.090 18 H CA 1.543 57.487 56.048 -0.172 0.000 1.327 18 H CB -0.329 29.418 29.762 -0.026 0.000 1.383 18 H HN 0.442 nan 8.280 nan 0.000 0.508 19 N N 0.897 119.623 118.700 0.043 0.000 2.104 19 N HA -0.202 4.557 4.740 0.030 0.000 0.190 19 N C 1.442 176.926 175.510 -0.043 0.000 1.024 19 N CA 1.255 54.306 53.050 0.003 0.000 0.853 19 N CB 0.081 38.580 38.487 0.021 0.000 1.008 19 N HN 0.507 nan 8.380 nan 0.000 0.424 20 E N 0.260 120.416 120.200 -0.074 0.000 2.097 20 E HA -0.181 4.187 4.350 0.030 0.000 0.196 20 E C 1.628 178.156 176.600 -0.121 0.000 1.000 20 E CA 1.088 57.437 56.400 -0.085 0.000 0.804 20 E CB -0.060 29.595 29.700 -0.075 0.000 0.740 20 E HN 0.443 nan 8.360 nan 0.000 0.454 21 N N 0.621 119.195 118.700 -0.209 0.000 2.188 21 N HA -0.127 4.631 4.740 0.030 0.000 0.184 21 N C 1.627 177.080 175.510 -0.094 0.000 1.018 21 N CA 0.815 53.754 53.050 -0.184 0.000 0.858 21 N CB -0.106 38.215 38.487 -0.276 0.000 0.989 21 N HN 0.153 nan 8.380 nan 0.000 0.426 22 E N 0.769 120.927 120.200 -0.070 0.000 2.106 22 E HA -0.042 4.327 4.350 0.030 0.000 0.192 22 E C 2.174 178.755 176.600 -0.033 0.000 0.984 22 E CA 0.357 56.733 56.400 -0.040 0.000 0.806 22 E CB -0.381 29.303 29.700 -0.026 0.000 0.750 22 E HN 0.107 nan 8.360 nan 0.000 0.458 23 V N 1.715 121.608 119.914 -0.034 0.000 2.343 23 V HA -0.258 3.880 4.120 0.030 0.000 0.247 23 V C 2.442 178.521 176.094 -0.025 0.000 1.051 23 V CA 1.804 64.089 62.300 -0.025 0.000 1.036 23 V CB -0.865 30.945 31.823 -0.022 0.000 0.654 23 V HN 0.246 nan 8.190 nan 0.000 0.451 24 A N -0.149 122.651 122.820 -0.033 0.000 1.902 24 A HA -0.231 4.107 4.320 0.030 0.000 0.217 24 A C 2.379 179.950 177.584 -0.022 0.000 1.181 24 A CA 1.839 53.859 52.037 -0.027 0.000 0.623 24 A CB -0.484 18.495 19.000 -0.034 0.000 0.818 24 A HN 0.510 nan 8.150 nan 0.000 0.443 25 R N -0.850 119.635 120.500 -0.026 0.000 2.081 25 R HA 0.002 4.360 4.340 0.030 0.000 0.235 25 R C 2.133 178.424 176.300 -0.015 0.000 1.131 25 R CA 1.249 57.337 56.100 -0.019 0.000 0.960 25 R CB -0.463 29.824 30.300 -0.021 0.000 0.856 25 R HN 0.509 nan 8.270 nan 0.000 0.436 26 L N 1.092 122.306 121.223 -0.015 0.000 2.083 26 L HA -0.204 4.154 4.340 0.030 0.000 0.209 26 L C 2.411 179.276 176.870 -0.010 0.000 1.083 26 L CA 1.480 56.313 54.840 -0.012 0.000 0.752 26 L CB -0.227 41.825 42.059 -0.012 0.000 0.899 26 L HN 0.186 nan 8.230 nan 0.000 0.433 27 K N -0.014 120.379 120.400 -0.010 0.000 2.097 27 K HA -0.211 4.127 4.320 0.030 0.000 0.206 27 K C 2.087 178.683 176.600 -0.007 0.000 1.049 27 K CA 1.348 57.630 56.287 -0.008 0.000 0.933 27 K CB 0.129 32.624 32.500 -0.009 0.000 0.717 27 K HN 0.251 nan 8.250 nan 0.000 0.442 28 K N 0.327 120.723 120.400 -0.008 0.000 2.062 28 K HA -0.074 4.264 4.320 0.030 0.000 0.205 28 K C 2.092 178.689 176.600 -0.006 0.000 1.051 28 K CA 0.930 57.214 56.287 -0.006 0.000 0.941 28 K CB -0.039 32.457 32.500 -0.007 0.000 0.719 28 K HN 0.133 nan 8.250 nan 0.000 0.440 29 L N 0.785 122.004 121.223 -0.006 0.000 2.131 29 L HA -0.142 4.216 4.340 0.030 0.000 0.210 29 L C 2.115 178.982 176.870 -0.005 0.000 1.092 29 L CA 0.937 55.774 54.840 -0.006 0.000 0.759 29 L CB -0.089 41.965 42.059 -0.007 0.000 0.903 29 L HN 0.106 nan 8.230 nan 0.000 0.435 30 V N -4.427 115.484 119.914 -0.005 0.000 3.643 30 V HA 0.380 4.518 4.120 0.030 0.000 0.280 30 V C 1.065 177.157 176.094 -0.003 0.000 1.351 30 V CA 0.091 62.389 62.300 -0.004 0.000 1.073 30 V CB -0.568 31.253 31.823 -0.004 0.000 0.863 30 V HN 0.136 nan 8.190 nan 0.000 0.436 31 G N 0.569 109.367 108.800 -0.004 0.000 2.572 31 G HA2 0.340 4.319 3.960 0.030 0.000 0.261 31 G HA3 0.340 4.319 3.960 0.030 0.000 0.261 31 G C -0.336 174.563 174.900 -0.002 0.000 1.197 31 G CA -0.342 44.757 45.100 -0.003 0.000 0.870 31 G HN 0.561 nan 8.290 nan 0.000 0.548 32 E N 0.850 121.049 120.200 -0.002 0.000 2.480 32 E HA 0.123 4.491 4.350 0.030 0.000 0.258 32 E C 0.464 177.063 176.600 -0.002 0.000 0.984 32 E CA -0.260 56.139 56.400 -0.002 0.000 0.930 32 E CB 0.159 29.858 29.700 -0.001 0.000 0.936 32 E HN 0.471 nan 8.360 nan 0.000 0.466 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.358 4.340 0.030 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535