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 1ij3_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKSYHLE NEVARLKKLV G 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 0.000 176.297 176.300 -0.005 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 2 M N 1.299 120.896 119.600 -0.005 0.000 2.099 2 M HA -0.029 4.430 4.480 -0.035 0.000 0.262 2 M C 2.033 178.330 176.300 -0.005 0.000 1.067 2 M CA 1.684 56.981 55.300 -0.005 0.000 1.124 2 M CB -0.585 32.013 32.600 -0.004 0.000 1.353 2 M HN -0.083 nan 8.290 nan 0.000 0.410 3 K N 0.667 121.064 120.400 -0.004 0.000 2.063 3 K HA -0.197 4.102 4.320 -0.035 0.000 0.208 3 K C 1.995 178.591 176.600 -0.006 0.000 1.048 3 K CA 1.637 57.922 56.287 -0.004 0.000 0.928 3 K CB -0.400 32.098 32.500 -0.003 0.000 0.713 3 K HN 0.375 nan 8.250 nan 0.000 0.442 4 Q N -0.152 119.644 119.800 -0.007 0.000 2.084 4 Q HA -0.146 4.173 4.340 -0.035 0.000 0.202 4 Q C 2.016 178.010 176.000 -0.011 0.000 0.978 4 Q CA 1.637 57.435 55.803 -0.008 0.000 0.844 4 Q CB -0.084 28.649 28.738 -0.008 0.000 0.898 4 Q HN 0.374 nan 8.270 nan 0.000 0.426 5 L N 0.350 121.566 121.223 -0.010 0.000 2.046 5 L HA -0.198 4.120 4.340 -0.035 0.000 0.208 5 L C 2.280 179.141 176.870 -0.014 0.000 1.077 5 L CA 1.404 56.236 54.840 -0.013 0.000 0.747 5 L CB -0.337 41.715 42.059 -0.011 0.000 0.896 5 L HN 0.288 nan 8.230 nan 0.000 0.432 6 E N -0.084 120.110 120.200 -0.011 0.000 2.085 6 E HA -0.239 4.089 4.350 -0.035 0.000 0.194 6 E C 1.720 178.313 176.600 -0.013 0.000 0.994 6 E CA 1.376 57.770 56.400 -0.010 0.000 0.801 6 E CB -0.122 29.575 29.700 -0.006 0.000 0.743 6 E HN 0.487 nan 8.360 nan 0.000 0.453 7 D N 0.756 121.148 120.400 -0.012 0.000 2.117 7 D HA -0.119 4.500 4.640 -0.035 0.000 0.197 7 D C 1.758 178.046 176.300 -0.021 0.000 0.987 7 D CA 1.078 55.069 54.000 -0.014 0.000 0.829 7 D CB -0.057 40.736 40.800 -0.011 0.000 0.961 7 D HN 0.122 nan 8.370 nan 0.000 0.460 8 K N 0.349 120.735 120.400 -0.023 0.000 2.097 8 K HA -0.035 4.264 4.320 -0.035 0.000 0.205 8 K C 2.187 178.764 176.600 -0.039 0.000 1.050 8 K CA 0.426 56.695 56.287 -0.030 0.000 0.938 8 K CB 0.037 32.521 32.500 -0.026 0.000 0.718 8 K HN -0.029 nan 8.250 nan 0.000 0.442 9 V N 2.643 122.536 119.914 -0.035 0.000 2.427 9 V HA -0.246 3.853 4.120 -0.035 0.000 0.248 9 V C 2.349 178.411 176.094 -0.054 0.000 1.051 9 V CA 2.057 64.330 62.300 -0.044 0.000 1.048 9 V CB -0.608 31.195 31.823 -0.034 0.000 0.666 9 V HN 0.469 nan 8.190 nan 0.000 0.456 10 E N 0.702 120.878 120.200 -0.039 0.000 2.106 10 E HA -0.300 4.029 4.350 -0.035 0.000 0.192 10 E C 2.032 178.601 176.600 -0.052 0.000 0.984 10 E CA 1.564 57.943 56.400 -0.034 0.000 0.806 10 E CB -0.317 29.375 29.700 -0.013 0.000 0.750 10 E HN 0.580 nan 8.360 nan 0.000 0.458 11 E N 1.403 121.570 120.200 -0.055 0.000 2.072 11 E HA -0.108 4.221 4.350 -0.035 0.000 0.191 11 E C 2.100 178.637 176.600 -0.106 0.000 0.985 11 E CA 1.051 57.407 56.400 -0.073 0.000 0.801 11 E CB -0.243 29.422 29.700 -0.059 0.000 0.750 11 E HN 0.386 nan 8.360 nan 0.000 0.452 12 L N -0.116 121.048 121.223 -0.099 0.000 2.056 12 L HA -0.137 4.182 4.340 -0.035 0.000 0.207 12 L C 2.483 179.247 176.870 -0.178 0.000 1.078 12 L CA 0.849 55.619 54.840 -0.117 0.000 0.749 12 L CB -0.356 41.648 42.059 -0.092 0.000 0.901 12 L HN 0.215 nan 8.230 nan 0.000 0.433 13 L N -0.581 120.520 121.223 -0.204 0.000 2.083 13 L HA -0.200 4.119 4.340 -0.035 0.000 0.209 13 L C 2.883 179.486 176.870 -0.444 0.000 1.083 13 L CA 1.528 56.143 54.840 -0.375 0.000 0.752 13 L CB -0.525 41.363 42.059 -0.284 0.000 0.899 13 L HN 0.401 nan 8.230 nan 0.000 0.433 14 S N -0.300 115.285 115.700 -0.192 0.000 2.368 14 S HA -0.186 4.263 4.470 -0.035 0.000 0.224 14 S C 1.931 176.391 174.600 -0.232 0.000 1.029 14 S CA 0.819 58.977 58.200 -0.070 0.000 0.988 14 S CB -0.269 62.887 63.200 -0.073 0.000 0.838 14 S HN 0.354 nan 8.310 nan 0.000 0.462 15 K N 1.696 121.931 120.400 -0.275 0.000 2.097 15 K HA -0.067 4.232 4.320 -0.035 0.000 0.206 15 K C 2.754 179.306 176.600 -0.079 0.000 1.049 15 K CA 1.530 57.676 56.287 -0.236 0.000 0.933 15 K CB -0.408 31.998 32.500 -0.157 0.000 0.717 15 K HN 0.652 nan 8.250 nan 0.000 0.442 16 S N 0.478 116.107 115.700 -0.118 0.000 2.368 16 S HA -0.176 4.272 4.470 -0.035 0.000 0.224 16 S C 2.039 176.689 174.600 0.083 0.000 1.029 16 S CA 0.791 58.945 58.200 -0.077 0.000 0.988 16 S CB -0.787 62.289 63.200 -0.207 0.000 0.838 16 S HN 0.364 nan 8.310 nan 0.000 0.462 17 Y N 1.322 121.695 120.300 0.122 0.000 2.181 17 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 17 Y C 3.007 179.018 175.900 0.184 0.000 1.146 17 Y CA 1.392 59.584 58.100 0.152 0.000 1.164 17 Y CB -0.436 38.130 38.460 0.177 0.000 0.982 17 Y HN 0.389 nan 8.280 nan 0.000 0.515 18 H N -0.301 118.865 119.070 0.160 0.000 2.353 18 H HA -0.150 4.384 4.556 -0.036 0.000 0.300 18 H C 2.238 177.602 175.328 0.061 0.000 1.090 18 H CA 1.457 57.557 56.048 0.087 0.000 1.327 18 H CB -0.667 29.131 29.762 0.060 0.000 1.383 18 H HN 0.266 nan 8.280 nan 0.000 0.508 19 L N 0.274 121.610 121.223 0.188 0.000 2.046 19 L HA -0.153 4.166 4.340 -0.035 0.000 0.208 19 L C 2.279 179.203 176.870 0.090 0.000 1.077 19 L CA 1.371 56.273 54.840 0.104 0.000 0.747 19 L CB -0.332 41.766 42.059 0.065 0.000 0.896 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 E N 0.005 120.273 120.200 0.112 0.000 2.110 20 E HA -0.191 4.137 4.350 -0.035 0.000 0.193 20 E C 1.878 178.518 176.600 0.066 0.000 0.988 20 E CA 1.036 57.491 56.400 0.092 0.000 0.804 20 E CB -0.123 29.654 29.700 0.129 0.000 0.745 20 E HN 0.505 nan 8.360 nan 0.000 0.458 21 N N 0.861 119.602 118.700 0.067 0.000 2.188 21 N HA -0.127 4.592 4.740 -0.035 0.000 0.184 21 N C 1.670 177.192 175.510 0.020 0.000 1.018 21 N CA 0.789 53.853 53.050 0.024 0.000 0.858 21 N CB -0.116 38.365 38.487 -0.011 0.000 0.989 21 N HN 0.137 nan 8.380 nan 0.000 0.426 22 E N 0.735 120.956 120.200 0.035 0.000 2.110 22 E HA -0.048 4.280 4.350 -0.035 0.000 0.193 22 E C 2.093 178.707 176.600 0.024 0.000 0.988 22 E CA 0.406 56.824 56.400 0.029 0.000 0.804 22 E CB -0.263 29.462 29.700 0.041 0.000 0.745 22 E HN 0.107 nan 8.360 nan 0.000 0.458 23 V N 1.305 121.237 119.914 0.030 0.000 2.515 23 V HA -0.193 3.906 4.120 -0.035 0.000 0.250 23 V C 2.331 178.435 176.094 0.017 0.000 1.058 23 V CA 1.589 63.904 62.300 0.023 0.000 1.064 23 V CB -0.674 31.165 31.823 0.027 0.000 0.675 23 V HN 0.224 nan 8.190 nan 0.000 0.461 24 A N -0.189 122.641 122.820 0.017 0.000 2.014 24 A HA -0.172 4.127 4.320 -0.035 0.000 0.218 24 A C 2.411 179.998 177.584 0.005 0.000 1.163 24 A CA 1.563 53.605 52.037 0.010 0.000 0.652 24 A CB -0.459 18.545 19.000 0.007 0.000 0.808 24 A HN 0.465 nan 8.150 nan 0.000 0.449 25 R N -0.213 120.290 120.500 0.005 0.000 2.062 25 R HA 0.012 4.331 4.340 -0.035 0.000 0.229 25 R C 1.821 178.124 176.300 0.004 0.000 1.128 25 R CA 1.255 57.356 56.100 0.002 0.000 0.960 25 R CB -0.381 29.919 30.300 0.002 0.000 0.855 25 R HN 0.501 nan 8.270 nan 0.000 0.432 26 L N 0.800 122.028 121.223 0.007 0.000 2.261 26 L HA -0.163 4.156 4.340 -0.035 0.000 0.216 26 L C 2.256 179.130 176.870 0.006 0.000 1.114 26 L CA 1.338 56.182 54.840 0.007 0.000 0.777 26 L CB -0.221 41.844 42.059 0.010 0.000 0.910 26 L HN 0.189 nan 8.230 nan 0.000 0.440 27 K N -0.516 119.887 120.400 0.006 0.000 2.432 27 K HA -0.140 4.159 4.320 -0.035 0.000 0.196 27 K C 1.897 178.498 176.600 0.003 0.000 1.038 27 K CA 0.493 56.782 56.287 0.005 0.000 0.986 27 K CB 0.246 32.749 32.500 0.005 0.000 0.782 27 K HN 0.018 nan 8.250 nan 0.000 0.485 28 K N 0.580 120.982 120.400 0.002 0.000 2.063 28 K HA 0.088 4.387 4.320 -0.035 0.000 0.204 28 K C 1.507 178.108 176.600 0.001 0.000 1.039 28 K CA 0.596 56.883 56.287 0.001 0.000 0.957 28 K CB 0.098 32.597 32.500 -0.001 0.000 0.764 28 K HN -0.072 nan 8.250 nan 0.000 0.447 29 L N 0.876 122.100 121.223 0.002 0.000 2.549 29 L HA -0.029 4.289 4.340 -0.035 0.000 0.229 29 L C 1.778 178.650 176.870 0.002 0.000 1.158 29 L CA 0.978 55.819 54.840 0.002 0.000 0.842 29 L CB -0.461 41.599 42.059 0.003 0.000 0.952 29 L HN 0.073 nan 8.230 nan 0.000 0.452 30 V N -1.290 118.626 119.914 0.003 0.000 3.621 30 V HA 0.384 4.483 4.120 -0.035 0.000 0.285 30 V C 0.872 176.967 176.094 0.002 0.000 1.346 30 V CA 0.554 62.856 62.300 0.003 0.000 1.104 30 V CB 0.795 32.620 31.823 0.004 0.000 0.913 30 V HN 0.425 nan 8.190 nan 0.000 0.432 31 G N 0.000 108.801 108.800 0.002 0.000 5.446 31 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 31 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 31 G CA 0.000 45.101 45.100 0.001 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925