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 1swi_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV 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 30.300 30.300 0.001 0.000 0.687 2 M N 1.048 120.649 119.600 0.001 0.000 2.514 2 M HA 0.407 4.889 4.480 0.004 0.000 0.258 2 M C 1.643 177.944 176.300 0.001 0.000 1.159 2 M CA 0.596 55.897 55.300 0.001 0.000 1.116 2 M CB 0.043 32.643 32.600 0.001 0.000 1.333 2 M HN 0.397 nan 8.290 nan 0.000 0.487 3 K N 0.355 120.756 120.400 0.001 0.000 2.432 3 K HA -0.074 4.248 4.320 0.004 0.000 0.196 3 K C 1.415 178.015 176.600 0.002 0.000 1.038 3 K CA 0.722 57.010 56.287 0.001 0.000 0.986 3 K CB 0.467 32.967 32.500 0.001 0.000 0.782 3 K HN 0.172 nan 8.250 nan 0.000 0.485 4 Q N -0.111 119.690 119.800 0.002 0.000 2.297 4 Q HA 0.046 4.389 4.340 0.004 0.000 0.203 4 Q C 1.715 177.716 176.000 0.003 0.000 0.931 4 Q CA 0.556 56.360 55.803 0.002 0.000 0.885 4 Q CB 0.095 28.834 28.738 0.002 0.000 0.991 4 Q HN 0.158 nan 8.270 nan 0.000 0.498 5 L N 0.263 121.488 121.223 0.003 0.000 2.249 5 L HA 0.020 4.362 4.340 0.004 0.000 0.207 5 L C 1.539 178.411 176.870 0.004 0.000 1.090 5 L CA 1.145 55.988 54.840 0.004 0.000 0.802 5 L CB 0.138 42.198 42.059 0.003 0.000 0.947 5 L HN 0.121 nan 8.230 nan 0.000 0.453 6 E N -0.936 119.266 120.200 0.003 0.000 2.502 6 E HA -0.129 4.224 4.350 0.004 0.000 0.194 6 E C 0.821 177.423 176.600 0.004 0.000 1.062 6 E CA 0.275 56.676 56.400 0.003 0.000 0.867 6 E CB 0.248 29.949 29.700 0.001 0.000 0.888 6 E HN 0.414 nan 8.360 nan 0.000 0.510 7 D N -0.507 119.895 120.400 0.004 0.000 2.324 7 D HA -0.034 4.609 4.640 0.004 0.000 0.212 7 D C 1.577 177.881 176.300 0.007 0.000 0.984 7 D CA 0.521 54.524 54.000 0.005 0.000 0.885 7 D CB 0.328 41.130 40.800 0.004 0.000 0.996 7 D HN -0.157 nan 8.370 nan 0.000 0.505 8 K N 0.453 120.857 120.400 0.007 0.000 1.980 8 K HA 0.015 4.337 4.320 0.004 0.000 0.208 8 K C 1.919 178.526 176.600 0.011 0.000 1.043 8 K CA 0.541 56.833 56.287 0.008 0.000 0.938 8 K CB -0.845 31.659 32.500 0.007 0.000 0.724 8 K HN -0.050 nan 8.250 nan 0.000 0.438 9 V N 2.257 122.177 119.914 0.010 0.000 2.764 9 V HA -0.242 3.881 4.120 0.004 0.000 0.261 9 V C 2.315 178.418 176.094 0.015 0.000 1.108 9 V CA 2.083 64.391 62.300 0.012 0.000 1.129 9 V CB -0.646 31.183 31.823 0.010 0.000 0.701 9 V HN 0.473 nan 8.190 nan 0.000 0.495 10 E N 0.527 120.735 120.200 0.013 0.000 2.072 10 E HA -0.261 4.092 4.350 0.004 0.000 0.191 10 E C 2.108 178.723 176.600 0.025 0.000 0.985 10 E CA 1.609 58.018 56.400 0.015 0.000 0.801 10 E CB 0.034 29.740 29.700 0.010 0.000 0.750 10 E HN 0.723 nan 8.360 nan 0.000 0.452 11 E N 0.530 120.745 120.200 0.024 0.000 2.046 11 E HA -0.072 4.281 4.350 0.004 0.000 0.190 11 E C 2.198 178.822 176.600 0.040 0.000 0.982 11 E CA 0.999 57.416 56.400 0.028 0.000 0.800 11 E CB -0.003 29.707 29.700 0.016 0.000 0.756 11 E HN 0.277 nan 8.360 nan 0.000 0.449 12 L N 0.608 121.852 121.223 0.035 0.000 2.265 12 L HA -0.137 4.206 4.340 0.004 0.000 0.215 12 L C 2.164 179.070 176.870 0.061 0.000 1.117 12 L CA 0.532 55.397 54.840 0.042 0.000 0.782 12 L CB -0.313 41.764 42.059 0.030 0.000 0.914 12 L HN 0.235 nan 8.230 nan 0.000 0.441 13 L N -1.109 120.151 121.223 0.063 0.000 2.084 13 L HA -0.124 4.219 4.340 0.004 0.000 0.202 13 L C 2.816 179.765 176.870 0.132 0.000 1.074 13 L CA 1.217 56.100 54.840 0.073 0.000 0.757 13 L CB -0.443 41.637 42.059 0.036 0.000 0.918 13 L HN 0.245 nan 8.230 nan 0.000 0.444 14 S N 0.298 116.080 115.700 0.137 0.000 2.374 14 S HA -0.240 4.233 4.470 0.004 0.000 0.227 14 S C 1.920 176.749 174.600 0.381 0.000 1.037 14 S CA 1.655 60.003 58.200 0.246 0.000 1.024 14 S CB -0.020 63.295 63.200 0.191 0.000 0.861 14 S HN 0.343 nan 8.310 nan 0.000 0.456 15 K N 0.769 121.295 120.400 0.209 0.000 2.062 15 K HA 0.144 4.466 4.320 0.004 0.000 0.205 15 K C 2.472 179.173 176.600 0.169 0.000 1.051 15 K CA 1.107 57.490 56.287 0.161 0.000 0.941 15 K CB -0.365 32.172 32.500 0.063 0.000 0.719 15 K HN 0.428 nan 8.250 nan 0.000 0.440 16 A N 0.771 123.678 122.820 0.145 0.000 1.968 16 A HA -0.159 4.164 4.320 0.004 0.000 0.217 16 A C 2.050 179.718 177.584 0.140 0.000 1.169 16 A CA 0.952 53.056 52.037 0.112 0.000 0.638 16 A CB -0.625 18.428 19.000 0.088 0.000 0.812 16 A HN 0.442 nan 8.150 nan 0.000 0.446 17 Y N 0.497 120.828 120.300 0.051 0.000 2.145 17 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 17 Y C 2.407 178.296 175.900 -0.018 0.000 1.145 17 Y CA 2.241 60.337 58.100 -0.007 0.000 1.148 17 Y CB -0.583 37.846 38.460 -0.051 0.000 0.981 17 Y HN 0.512 nan 8.280 nan 0.000 0.507 18 H N -0.083 118.882 119.070 -0.175 0.000 2.421 18 H HA -0.086 4.471 4.556 0.002 0.000 0.298 18 H C 2.006 177.239 175.328 -0.159 0.000 1.087 18 H CA 1.525 57.430 56.048 -0.239 0.000 1.330 18 H CB -0.126 29.585 29.762 -0.084 0.000 1.388 18 H HN 0.373 nan 8.280 nan 0.000 0.526 19 L N 1.094 122.340 121.223 0.039 0.000 2.610 19 L HA -0.067 4.276 4.340 0.004 0.000 0.232 19 L C 0.879 177.735 176.870 -0.024 0.000 1.149 19 L CA 0.709 55.556 54.840 0.012 0.000 0.872 19 L CB 0.045 42.123 42.059 0.031 0.000 0.992 19 L HN 0.360 nan 8.230 nan 0.000 0.447 20 E N -1.985 118.172 120.200 -0.072 0.000 2.453 20 E HA 0.020 4.372 4.350 0.004 0.000 0.211 20 E C 1.113 177.650 176.600 -0.104 0.000 0.897 20 E CA -0.116 56.244 56.400 -0.066 0.000 1.063 20 E CB 0.134 29.814 29.700 -0.032 0.000 1.080 20 E HN 0.141 nan 8.360 nan 0.000 0.512 21 N N 0.904 119.489 118.700 -0.192 0.000 2.521 21 N HA 0.000 4.743 4.740 0.004 0.000 0.188 21 N C 0.691 176.128 175.510 -0.122 0.000 1.146 21 N CA 0.629 53.551 53.050 -0.214 0.000 0.893 21 N CB 0.280 38.526 38.487 -0.401 0.000 0.975 21 N HN 0.296 nan 8.380 nan 0.000 0.451 22 E N -1.392 118.759 120.200 -0.081 0.000 2.571 22 E HA 0.157 4.510 4.350 0.004 0.000 0.204 22 E C 1.165 177.746 176.600 -0.031 0.000 0.851 22 E CA 0.021 56.393 56.400 -0.046 0.000 1.358 22 E CB 0.446 30.129 29.700 -0.029 0.000 1.327 22 E HN -0.062 nan 8.360 nan 0.000 0.665 23 V N 1.449 121.345 119.914 -0.029 0.000 2.759 23 V HA -0.122 4.000 4.120 0.004 0.000 0.256 23 V C 1.946 178.027 176.094 -0.021 0.000 1.080 23 V CA 1.857 64.146 62.300 -0.020 0.000 1.101 23 V CB -0.165 31.650 31.823 -0.014 0.000 0.698 23 V HN 0.274 nan 8.190 nan 0.000 0.477 24 A N -1.008 121.794 122.820 -0.031 0.000 2.275 24 A HA 0.107 4.429 4.320 0.004 0.000 0.212 24 A C 2.241 179.809 177.584 -0.027 0.000 1.201 24 A CA 0.253 52.274 52.037 -0.027 0.000 0.843 24 A CB -0.172 18.810 19.000 -0.030 0.000 0.873 24 A HN 0.449 nan 8.150 nan 0.000 0.492 25 R N -0.563 119.920 120.500 -0.028 0.000 2.041 25 R HA 0.189 4.531 4.340 0.004 0.000 0.221 25 R C 1.720 178.010 176.300 -0.016 0.000 1.196 25 R CA 0.800 56.886 56.100 -0.023 0.000 0.969 25 R CB -0.464 29.820 30.300 -0.026 0.000 0.858 25 R HN 0.435 nan 8.270 nan 0.000 0.444 26 L N 1.643 122.857 121.223 -0.015 0.000 2.012 26 L HA -0.417 3.925 4.340 0.004 0.000 0.236 26 L C 2.670 179.534 176.870 -0.010 0.000 1.099 26 L CA 2.239 57.073 54.840 -0.011 0.000 0.821 26 L CB -0.899 41.154 42.059 -0.011 0.000 0.918 26 L HN 0.336 nan 8.230 nan 0.000 0.445 27 K N 0.234 120.627 120.400 -0.010 0.000 2.117 27 K HA -0.312 4.011 4.320 0.004 0.000 0.215 27 K C 2.068 178.663 176.600 -0.008 0.000 1.053 27 K CA 2.359 58.641 56.287 -0.009 0.000 0.935 27 K CB -0.180 32.314 32.500 -0.009 0.000 0.719 27 K HN 0.305 nan 8.250 nan 0.000 0.460 28 K N 0.407 120.801 120.400 -0.009 0.000 1.973 28 K HA -0.066 4.257 4.320 0.004 0.000 0.210 28 K C 2.321 178.917 176.600 -0.007 0.000 1.045 28 K CA 1.782 58.064 56.287 -0.008 0.000 0.937 28 K CB -0.258 32.237 32.500 -0.009 0.000 0.721 28 K HN 0.220 nan 8.250 nan 0.000 0.438 29 L N 1.717 122.935 121.223 -0.007 0.000 2.043 29 L HA -0.121 4.221 4.340 0.004 0.000 0.212 29 L C 1.894 178.761 176.870 -0.005 0.000 1.075 29 L CA 0.735 55.572 54.840 -0.006 0.000 0.752 29 L CB -1.456 40.599 42.059 -0.007 0.000 0.891 29 L HN 0.098 nan 8.230 nan 0.000 0.432 30 V N 0.000 119.911 119.914 -0.005 0.000 2.409 30 V HA 0.000 4.123 4.120 0.004 0.000 0.244 30 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 30 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556