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 1gw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPLGEEMRDR ARAHVDALRT HLAPYSDELR QRLAARLEAL KENGGA 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 P HA 0.067 4.486 4.420 -0.001 0.000 0.271 2 P C -1.039 176.260 177.300 -0.002 0.000 1.228 2 P CA -0.056 63.043 63.100 -0.001 0.000 0.797 2 P CB 0.615 32.315 31.700 -0.001 0.000 0.914 3 L N -1.033 120.189 121.223 -0.002 0.000 2.391 3 L HA 0.165 4.504 4.340 -0.003 0.000 0.266 3 L C 0.145 177.014 176.870 -0.002 0.000 1.035 3 L CA -0.117 54.721 54.840 -0.002 0.000 0.877 3 L CB 1.218 43.275 42.059 -0.003 0.000 1.504 3 L HN -0.233 7.996 8.230 -0.001 0.000 0.503 4 G N -0.975 107.824 108.800 -0.002 0.000 2.465 4 G HA2 0.081 4.040 3.960 -0.001 0.000 0.178 4 G HA3 0.081 4.040 3.960 -0.002 0.000 0.178 4 G C -1.158 173.741 174.900 -0.001 0.000 1.591 4 G CA 0.438 45.538 45.100 -0.001 0.000 0.689 4 G HN 0.494 8.782 8.290 -0.003 0.000 0.708 5 E N -0.675 119.523 120.200 -0.002 0.000 2.593 5 E HA 0.052 4.401 4.350 -0.002 0.000 0.363 5 E C -1.530 175.067 176.600 -0.004 0.000 1.059 5 E CA -0.004 56.395 56.400 -0.002 0.000 0.751 5 E CB 1.381 31.082 29.700 0.000 0.000 1.428 5 E HN 0.385 8.744 8.360 -0.003 0.000 0.396 6 E N 2.463 122.659 120.200 -0.007 0.000 2.586 6 E HA -0.074 4.271 4.350 -0.010 0.000 0.225 6 E C 0.591 177.182 176.600 -0.015 0.000 1.064 6 E CA 0.155 56.549 56.400 -0.010 0.000 1.695 6 E CB 0.036 29.731 29.700 -0.008 0.000 2.917 6 E HN 0.037 8.393 8.360 -0.007 0.000 1.096 7 M N 1.156 120.747 119.600 -0.014 0.000 2.159 7 M HA -0.180 4.287 4.480 -0.022 0.000 0.263 7 M C 1.228 177.515 176.300 -0.023 0.000 1.063 7 M CA 2.507 57.796 55.300 -0.018 0.000 1.110 7 M CB -0.421 32.171 32.600 -0.014 0.000 1.374 7 M HN -0.014 8.270 8.290 -0.011 0.000 0.411 8 R N -2.967 117.523 120.500 -0.017 0.000 2.335 8 R HA 0.070 4.397 4.340 -0.022 0.000 0.210 8 R C 1.458 177.751 176.300 -0.012 0.000 0.892 8 R CA 0.829 56.920 56.100 -0.015 0.000 1.048 8 R CB -0.506 29.792 30.300 -0.005 0.000 1.067 8 R HN -0.013 8.232 8.270 -0.012 0.018 0.524 9 D N -0.537 119.856 120.400 -0.012 0.000 2.219 9 D HA -0.181 4.463 4.640 0.007 0.000 0.205 9 D C 0.689 176.982 176.300 -0.013 0.000 0.970 9 D CA 2.488 56.485 54.000 -0.004 0.000 0.851 9 D CB -0.091 40.707 40.800 -0.003 0.000 0.943 9 D HN 0.158 8.427 8.370 -0.012 0.094 0.488 10 R N -2.592 117.883 120.500 -0.043 0.000 2.127 10 R HA -0.246 4.055 4.340 -0.066 0.000 0.238 10 R C 1.479 177.681 176.300 -0.162 0.000 1.134 10 R CA 2.720 58.766 56.100 -0.090 0.000 0.975 10 R CB 0.093 30.329 30.300 -0.107 0.000 0.865 10 R HN -0.387 7.844 8.270 -0.039 0.016 0.447 11 A N -2.863 119.892 122.820 -0.108 0.000 2.016 11 A HA 0.029 4.188 4.320 -0.270 0.000 0.217 11 A C 0.887 178.559 177.584 0.147 0.000 1.162 11 A CA 1.803 53.817 52.037 -0.038 0.000 0.662 11 A CB -0.016 18.990 19.000 0.011 0.000 0.812 11 A HN -0.746 7.246 8.150 -0.070 0.116 0.450 12 R N -3.514 117.034 120.500 0.079 0.000 2.978 12 R HA 0.038 4.438 4.340 0.100 0.000 0.298 12 R C -1.105 175.245 176.300 0.083 0.000 1.296 12 R CA -1.671 54.478 56.100 0.082 0.000 1.181 12 R CB -2.313 28.012 30.300 0.041 0.000 1.348 12 R HN -0.530 7.625 8.270 0.029 0.132 0.585 13 A N -0.291 122.608 122.820 0.133 0.000 1.878 13 A HA 0.288 4.652 4.320 0.073 0.000 0.201 13 A C 0.269 177.955 177.584 0.169 0.000 1.684 13 A CA 1.074 53.175 52.037 0.106 0.000 1.113 13 A CB 0.891 19.923 19.000 0.053 0.000 1.131 13 A HN -0.307 7.861 8.150 0.220 0.114 0.472 14 H N -2.159 116.910 119.070 -0.002 0.000 2.539 14 H HA 0.089 4.647 4.556 0.002 0.000 0.269 14 H C 1.463 176.787 175.328 -0.006 0.000 0.980 14 H CA 1.201 57.246 56.048 -0.005 0.000 1.152 14 H CB 0.505 30.259 29.762 -0.014 0.000 1.407 14 H HN -0.535 7.991 8.280 0.410 0.000 0.564 15 V N 1.366 121.243 119.914 -0.062 0.000 2.725 15 V HA -0.330 3.538 4.120 -0.420 0.000 0.247 15 V C 0.888 176.933 176.094 -0.081 0.000 1.058 15 V CA 3.343 65.521 62.300 -0.204 0.000 1.080 15 V CB 0.065 31.853 31.823 -0.057 0.000 0.713 15 V HN -0.631 7.689 8.190 0.305 0.053 0.465 16 D N -0.913 119.480 120.400 -0.011 0.000 2.178 16 D HA -0.246 4.387 4.640 -0.012 0.000 0.202 16 D C 1.143 177.442 176.300 -0.002 0.000 0.974 16 D CA 3.745 57.744 54.000 -0.002 0.000 0.841 16 D CB -0.154 40.656 40.800 0.015 0.000 0.953 16 D HN 0.154 8.544 8.370 0.032 0.000 0.478 17 A N -0.758 122.069 122.820 0.012 0.000 1.970 17 A HA -0.053 4.292 4.320 0.041 0.000 0.216 17 A C 1.958 179.587 177.584 0.075 0.000 1.170 17 A CA 2.306 54.374 52.037 0.051 0.000 0.645 17 A CB -0.393 18.655 19.000 0.081 0.000 0.816 17 A HN -0.564 7.585 8.150 0.016 0.011 0.447 18 L N -0.691 120.514 121.223 -0.030 0.000 2.013 18 L HA -0.388 3.910 4.340 -0.069 0.000 0.212 18 L C 1.632 178.490 176.870 -0.020 0.000 1.073 18 L CA 3.100 57.899 54.840 -0.070 0.000 0.753 18 L CB -0.778 41.169 42.059 -0.186 0.000 0.890 18 L HN -0.561 7.535 8.230 -0.081 0.085 0.432 19 R N -3.974 116.506 120.500 -0.034 0.000 2.081 19 R HA -0.278 4.036 4.340 -0.043 0.000 0.235 19 R C 2.407 178.678 176.300 -0.048 0.000 1.131 19 R CA 3.134 59.211 56.100 -0.038 0.000 0.960 19 R CB -0.457 29.823 30.300 -0.033 0.000 0.856 19 R HN -0.568 7.666 8.270 -0.041 0.012 0.436 20 T N -0.998 113.530 114.554 -0.043 0.000 2.821 20 T HA -0.168 4.124 4.350 -0.096 0.000 0.267 20 T C 2.085 176.688 174.700 -0.161 0.000 1.046 20 T CA 3.848 65.892 62.100 -0.093 0.000 1.139 20 T CB -0.065 68.747 68.868 -0.092 0.000 0.871 20 T HN -0.423 7.794 8.240 -0.019 0.011 0.454 21 H N 0.160 119.127 119.070 -0.172 0.000 2.421 21 H HA -0.112 4.313 4.556 -0.217 0.000 0.298 21 H C 0.515 175.603 175.328 -0.400 0.000 1.087 21 H CA 3.449 59.363 56.048 -0.224 0.000 1.330 21 H CB 0.612 30.287 29.762 -0.145 0.000 1.388 21 H HN -0.458 7.739 8.280 0.074 0.126 0.526 22 L N -5.285 115.817 121.223 -0.202 0.000 2.804 22 L HA 0.322 4.232 4.340 -0.718 0.000 0.294 22 L C -1.147 175.631 176.870 -0.154 0.000 1.355 22 L CA -1.226 53.437 54.840 -0.295 0.000 0.749 22 L CB -0.638 41.367 42.059 -0.090 0.000 1.103 22 L HN -0.765 7.384 8.230 -0.090 0.028 0.542 23 A N 2.572 125.291 122.820 -0.168 0.000 1.832 23 A HA 0.077 4.372 4.320 -0.042 0.000 0.214 23 A C -0.411 177.172 177.584 -0.003 0.000 1.204 23 A CA 3.194 55.190 52.037 -0.068 0.000 0.606 23 A CB -2.093 16.866 19.000 -0.068 0.000 0.849 23 A HN -0.441 7.557 8.150 -0.253 0.000 0.445 24 P HA -0.112 4.374 4.420 0.108 0.000 0.229 24 P C -0.897 176.605 177.300 0.337 0.000 1.160 24 P CA 0.413 63.616 63.100 0.171 0.000 0.777 24 P CB 0.184 32.009 31.700 0.209 0.000 0.814 25 Y N -1.264 119.039 120.300 0.006 0.000 2.667 25 Y HA 0.123 4.676 4.550 0.006 0.000 0.340 25 Y C -0.663 175.240 175.900 0.006 0.000 1.303 25 Y CA -3.045 55.059 58.100 0.008 0.000 1.769 25 Y CB -2.473 35.995 38.460 0.015 0.000 1.804 25 Y HN -0.185 8.176 8.280 0.211 0.046 0.451 26 S N 0.765 116.552 115.700 0.145 0.000 3.330 26 S HA 0.059 4.576 4.470 0.079 0.000 0.259 26 S C 1.296 175.927 174.600 0.052 0.000 1.095 26 S CA 0.443 58.691 58.200 0.081 0.000 0.841 26 S CB 1.440 64.675 63.200 0.058 0.000 0.890 26 S HN -0.456 7.888 8.310 0.140 0.050 0.446 27 D N 3.196 123.624 120.400 0.047 0.000 2.162 27 D HA -0.158 4.496 4.640 0.023 0.000 0.203 27 D C 1.483 177.794 176.300 0.018 0.000 0.967 27 D CA 3.676 57.693 54.000 0.028 0.000 0.840 27 D CB 0.119 40.934 40.800 0.025 0.000 0.972 27 D HN 0.062 8.469 8.370 0.061 0.000 0.482 28 E N -0.091 120.119 120.200 0.017 0.000 2.017 28 E HA -0.308 4.037 4.350 -0.008 0.000 0.193 28 E C 1.864 178.458 176.600 -0.010 0.000 0.997 28 E CA 3.092 59.487 56.400 -0.007 0.000 0.804 28 E CB -0.030 29.650 29.700 -0.034 0.000 0.757 28 E HN -0.176 8.205 8.360 0.035 0.000 0.448 29 L N -2.493 118.728 121.223 -0.005 0.000 2.093 29 L HA -0.198 4.132 4.340 -0.017 0.000 0.208 29 L C 2.532 179.403 176.870 0.002 0.000 1.085 29 L CA 2.908 57.745 54.840 -0.005 0.000 0.755 29 L CB -0.329 41.734 42.059 0.007 0.000 0.904 29 L HN -0.130 8.105 8.230 0.009 0.000 0.435 30 R N -2.256 118.249 120.500 0.010 0.000 2.120 30 R HA -0.345 4.000 4.340 0.009 0.000 0.234 30 R C 1.391 177.693 176.300 0.004 0.000 1.123 30 R CA 1.702 57.807 56.100 0.009 0.000 0.975 30 R CB -1.076 29.232 30.300 0.013 0.000 0.866 30 R HN -0.466 7.789 8.270 0.015 0.024 0.446 31 Q N -2.873 116.928 119.800 0.002 0.000 2.224 31 Q HA -0.230 4.111 4.340 0.001 0.000 0.203 31 Q C 1.731 177.729 176.000 -0.002 0.000 0.970 31 Q CA 2.629 58.431 55.803 -0.000 0.000 0.865 31 Q CB -0.305 28.431 28.738 -0.002 0.000 0.922 31 Q HN -0.428 7.816 8.270 0.002 0.027 0.445 32 R N -0.818 119.680 120.500 -0.004 0.000 2.090 32 R HA -0.155 4.182 4.340 -0.005 0.000 0.228 32 R C 1.896 178.195 176.300 -0.002 0.000 1.110 32 R CA 2.368 58.465 56.100 -0.005 0.000 0.973 32 R CB -0.356 29.939 30.300 -0.008 0.000 0.869 32 R HN -0.609 7.643 8.270 -0.005 0.015 0.440 33 L N -3.058 118.165 121.223 -0.001 0.000 2.611 33 L HA 0.076 4.417 4.340 0.000 0.000 0.229 33 L C 0.142 177.013 176.870 0.002 0.000 1.137 33 L CA 0.079 54.919 54.840 0.001 0.000 0.901 33 L CB -0.160 41.900 42.059 0.003 0.000 1.098 33 L HN -0.655 7.486 8.230 -0.000 0.089 0.456 34 A N -0.916 121.905 122.820 0.001 0.000 2.044 34 A HA -0.115 4.207 4.320 0.003 0.000 0.213 34 A C 0.241 177.825 177.584 0.001 0.000 1.169 34 A CA 1.963 54.001 52.037 0.002 0.000 0.724 34 A CB -0.110 18.891 19.000 0.002 0.000 0.840 34 A HN -0.525 7.426 8.150 0.000 0.199 0.463 35 A N -2.824 119.996 122.820 0.000 0.000 2.085 35 A HA 0.159 4.479 4.320 0.000 0.000 0.208 35 A C 2.084 179.668 177.584 -0.000 0.000 1.191 35 A CA 0.907 52.944 52.037 -0.000 0.000 0.799 35 A CB 0.329 19.328 19.000 -0.001 0.000 0.877 35 A HN -0.232 7.918 8.150 -0.000 0.000 0.473 36 R N -0.718 119.782 120.500 -0.000 0.000 2.096 36 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 36 R C 0.730 177.030 176.300 0.000 0.000 1.127 36 R CA 1.434 57.534 56.100 -0.000 0.000 0.968 36 R CB -0.099 30.201 30.300 -0.001 0.000 0.861 36 R HN -0.328 7.942 8.270 -0.001 0.000 0.440 37 L N -3.262 117.962 121.223 0.001 0.000 2.888 37 L HA 0.074 4.414 4.340 0.001 0.000 0.237 37 L C -0.691 176.180 176.870 0.001 0.000 1.288 37 L CA -0.071 54.769 54.840 0.001 0.000 1.110 37 L CB -0.476 41.584 42.059 0.002 0.000 1.441 37 L HN -0.371 7.833 8.230 0.001 0.027 0.474 38 E N -1.167 119.034 120.200 0.001 0.000 3.428 38 E HA 0.120 4.470 4.350 0.001 0.000 0.191 38 E C -1.124 175.476 176.600 0.000 0.000 0.980 38 E CA 0.000 56.401 56.400 0.001 0.000 1.305 38 E CB 0.567 30.268 29.700 0.001 0.000 1.105 38 E HN -0.630 7.615 8.360 0.000 0.115 0.455 39 A N -1.835 120.985 122.820 0.000 0.000 1.429 39 A HA 0.023 4.461 4.320 0.000 -0.118 0.212 39 A C -0.275 177.309 177.584 0.000 0.000 1.863 39 A CA 0.839 52.876 52.037 0.000 0.000 1.494 39 A CB 0.706 19.706 19.000 -0.000 0.000 1.413 39 A HN -0.125 8.025 8.150 0.000 0.000 0.338 40 L N 1.256 122.480 121.223 0.000 0.000 1.961 40 L HA -0.276 4.064 4.340 0.000 0.000 0.210 40 L C 1.435 178.305 176.870 0.000 0.000 1.072 40 L CA 3.053 57.893 54.840 0.000 0.000 0.749 40 L CB 0.249 42.308 42.059 0.000 0.000 0.889 40 L HN -0.295 7.935 8.230 0.000 0.000 0.432 41 K N -2.193 118.207 120.400 0.001 0.000 2.323 41 K HA -0.109 4.211 4.320 0.001 0.000 0.197 41 K C -0.543 176.058 176.600 0.001 0.000 1.043 41 K CA 0.162 56.449 56.287 0.001 0.000 0.997 41 K CB 0.403 32.904 32.500 0.001 0.000 0.807 41 K HN 0.081 8.332 8.250 0.001 0.000 0.497 42 E N -2.848 117.353 120.200 0.001 0.000 3.117 42 E HA -0.201 4.150 4.350 0.001 0.000 0.156 42 E C -0.719 175.881 176.600 0.001 0.000 1.699 42 E CA 0.486 56.886 56.400 0.001 0.000 0.728 42 E CB -2.038 27.662 29.700 0.001 0.000 1.091 42 E HN 0.035 8.395 8.360 0.001 0.000 0.369 43 N N 0.994 119.695 118.700 0.001 0.000 2.061 43 N HA -0.230 4.511 4.740 0.001 0.000 0.193 43 N C 0.874 176.384 175.510 0.001 0.000 1.030 43 N CA 2.293 55.343 53.050 0.001 0.000 0.856 43 N CB 0.352 38.840 38.487 0.001 0.000 1.023 43 N HN 0.248 8.628 8.380 0.001 0.000 0.424 44 G N -1.259 107.541 108.800 0.001 0.000 3.387 44 G HA2 0.124 4.085 3.960 0.001 0.000 0.195 44 G HA3 0.124 4.085 3.960 0.001 0.000 0.195 44 G C -0.701 174.200 174.900 0.001 0.000 1.853 44 G CA -0.508 44.592 45.100 0.001 0.000 0.879 44 G HN 0.166 8.456 8.290 0.001 0.000 0.651 45 G N -0.977 107.824 108.800 0.001 0.000 2.582 45 G HA2 -0.144 3.817 3.960 0.001 0.000 0.222 45 G HA3 -0.144 3.817 3.960 0.001 0.000 0.222 45 G C -1.888 173.013 174.900 0.001 0.000 1.311 45 G CA -0.675 44.425 45.100 0.001 0.000 0.915 45 G HN -0.291 8.000 8.290 0.001 0.000 0.528 46 A N 0.000 122.820 122.820 0.000 0.000 2.254 46 A HA 0.000 4.320 4.320 0.000 0.000 0.244 46 A CA 0.000 52.037 52.037 0.000 0.000 0.836 46 A CB 0.000 19.000 19.000 0.000 0.000 0.831 46 A HN 0.000 8.150 8.150 0.000 0.000 0.486