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 3ixs_1_D DATA FIRST_RESID 143 DATA SEQUENCE GTRPRLKNVD RSTAQQLAVT VGNVTVIITD FKEK 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 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G C 0.000 174.901 174.900 0.002 0.000 0.946 143 G CA 0.000 45.101 45.100 0.002 0.000 0.502 144 T N -0.272 114.283 114.554 0.002 0.000 2.809 144 T HA 0.632 4.982 4.350 -0.000 0.000 0.296 144 T C -0.431 174.270 174.700 0.003 0.000 1.015 144 T CA -0.533 61.568 62.100 0.002 0.000 0.954 144 T CB 0.375 69.244 68.868 0.001 0.000 0.950 144 T HN 0.633 nan 8.240 nan 0.000 0.450 145 R N 5.551 126.052 120.500 0.002 0.000 2.468 145 R HA 0.487 4.827 4.340 -0.000 0.000 0.302 145 R C -2.597 173.704 176.300 0.001 0.000 1.041 145 R CA -1.464 54.638 56.100 0.004 0.000 0.899 145 R CB 0.936 31.240 30.300 0.006 0.000 1.167 145 R HN 0.444 nan 8.270 nan 0.000 0.483 146 P HA 0.260 nan 4.420 nan 0.000 0.271 146 P C -0.955 176.343 177.300 -0.003 0.000 1.218 146 P CA -0.475 62.624 63.100 -0.001 0.000 0.780 146 P CB 0.673 32.374 31.700 0.001 0.000 0.901 147 R N 1.368 121.860 120.500 -0.013 0.000 2.750 147 R HA 0.460 4.800 4.340 -0.000 0.000 0.281 147 R C -0.459 175.819 176.300 -0.036 0.000 0.972 147 R CA -1.028 55.057 56.100 -0.025 0.000 0.912 147 R CB 1.214 31.491 30.300 -0.038 0.000 1.187 147 R HN 0.457 nan 8.270 nan 0.000 0.464 148 L N 3.107 124.300 121.223 -0.050 0.000 2.462 148 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 148 L C 1.499 178.316 176.870 -0.088 0.000 1.166 148 L CA 0.486 55.289 54.840 -0.060 0.000 0.880 148 L CB 0.467 42.486 42.059 -0.068 0.000 1.142 148 L HN 0.441 nan 8.230 nan 0.000 0.473 149 K N 1.824 122.187 120.400 -0.062 0.000 2.356 149 K HA 0.016 4.336 4.320 -0.000 0.000 0.195 149 K C 1.061 177.623 176.600 -0.064 0.000 1.037 149 K CA 0.322 56.573 56.287 -0.061 0.000 1.014 149 K CB 0.175 32.651 32.500 -0.039 0.000 0.815 149 K HN 0.664 nan 8.250 nan 0.000 0.507 150 N N 0.754 119.418 118.700 -0.060 0.000 2.280 150 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 150 N C 0.440 175.916 175.510 -0.057 0.000 1.109 150 N CA -0.034 52.988 53.050 -0.046 0.000 0.855 150 N CB -0.024 38.449 38.487 -0.023 0.000 0.974 150 N HN -0.049 nan 8.380 nan 0.000 0.482 151 V N -1.747 118.101 119.914 -0.110 0.000 2.716 151 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 151 V C -0.280 175.724 176.094 -0.150 0.000 1.053 151 V CA -1.078 61.142 62.300 -0.133 0.000 0.984 151 V CB 1.620 33.279 31.823 -0.274 0.000 1.021 151 V HN -0.110 nan 8.190 nan 0.000 0.467 152 D N 2.364 122.724 120.400 -0.066 0.000 2.380 152 D HA 0.306 4.946 4.640 -0.000 0.000 0.230 152 D C 1.052 177.351 176.300 -0.001 0.000 1.154 152 D CA -0.230 53.751 54.000 -0.031 0.000 0.859 152 D CB 1.160 41.973 40.800 0.021 0.000 1.045 152 D HN 0.599 nan 8.370 nan 0.000 0.495 153 R N 1.339 121.791 120.500 -0.080 0.000 2.237 153 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 153 R C 1.897 178.303 176.300 0.178 0.000 1.080 153 R CA 0.888 56.983 56.100 -0.008 0.000 0.995 153 R CB 0.094 30.316 30.300 -0.129 0.000 0.875 153 R HN 0.410 nan 8.270 nan 0.000 0.462 154 S N -0.165 115.596 115.700 0.101 0.000 2.515 154 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 154 S C 1.714 176.377 174.600 0.105 0.000 0.987 154 S CA 1.107 59.361 58.200 0.090 0.000 0.936 154 S CB -0.117 63.113 63.200 0.050 0.000 0.766 154 S HN 0.344 nan 8.310 nan 0.000 0.528 155 T N -0.685 113.961 114.554 0.153 0.000 3.144 155 T HA 0.567 4.917 4.350 -0.000 0.000 0.249 155 T C 0.633 175.397 174.700 0.107 0.000 1.089 155 T CA 0.074 62.248 62.100 0.123 0.000 0.989 155 T CB -0.370 68.571 68.868 0.121 0.000 0.992 155 T HN 0.533 nan 8.240 nan 0.000 0.540 156 A N 2.125 125.033 122.820 0.147 0.000 2.580 156 A HA 0.279 4.599 4.320 -0.000 0.000 0.244 156 A C 0.339 177.849 177.584 -0.124 0.000 1.045 156 A CA 0.151 52.133 52.037 -0.091 0.000 0.761 156 A CB 0.041 19.047 19.000 0.009 0.000 0.962 156 A HN 0.517 nan 8.150 nan 0.000 0.512 157 Q N 1.885 121.558 119.800 -0.212 0.000 2.340 157 Q HA 0.357 4.697 4.340 -0.000 0.000 0.268 157 Q C -0.835 175.065 176.000 -0.166 0.000 1.031 157 Q CA -0.227 55.493 55.803 -0.139 0.000 0.804 157 Q CB 2.083 30.761 28.738 -0.101 0.000 1.286 157 Q HN 0.857 nan 8.270 nan 0.000 0.448 158 Q N 1.694 121.427 119.800 -0.111 0.000 2.282 158 Q HA 0.629 4.969 4.340 -0.000 0.000 0.260 158 Q C -0.951 175.006 176.000 -0.070 0.000 0.964 158 Q CA -0.842 54.901 55.803 -0.100 0.000 0.880 158 Q CB 2.241 30.937 28.738 -0.071 0.000 1.286 158 Q HN 0.350 nan 8.270 nan 0.000 0.445 159 L N 1.496 122.680 121.223 -0.066 0.000 2.376 159 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 159 L C -1.339 175.509 176.870 -0.036 0.000 0.987 159 L CA -0.369 54.443 54.840 -0.046 0.000 0.828 159 L CB 1.702 43.734 42.059 -0.045 0.000 1.249 159 L HN 0.695 nan 8.230 nan 0.000 0.409 160 A N 5.114 127.918 122.820 -0.027 0.000 2.309 160 A HA 0.684 5.004 4.320 -0.000 0.000 0.290 160 A C -0.817 176.757 177.584 -0.018 0.000 1.206 160 A CA -0.338 51.686 52.037 -0.021 0.000 0.850 160 A CB 0.405 19.395 19.000 -0.016 0.000 1.118 160 A HN 0.583 nan 8.150 nan 0.000 0.523 161 V N 2.868 122.773 119.914 -0.016 0.000 2.588 161 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 161 V C 0.025 176.113 176.094 -0.010 0.000 1.042 161 V CA -0.389 61.903 62.300 -0.013 0.000 0.877 161 V CB 2.079 33.894 31.823 -0.014 0.000 0.996 161 V HN 0.920 nan 8.190 nan 0.000 0.425 162 T N 4.071 118.620 114.554 -0.008 0.000 2.807 162 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 162 T C -0.651 174.046 174.700 -0.005 0.000 0.993 162 T CA -0.457 61.639 62.100 -0.006 0.000 0.970 162 T CB 1.714 70.578 68.868 -0.006 0.000 0.950 162 T HN 0.377 nan 8.240 nan 0.000 0.441 163 V N 2.488 122.400 119.914 -0.004 0.000 2.686 163 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 163 V C 0.881 176.973 176.094 -0.003 0.000 1.065 163 V CA 0.078 62.376 62.300 -0.004 0.000 0.894 163 V CB 1.218 33.039 31.823 -0.003 0.000 1.004 163 V HN 1.228 nan 8.190 nan 0.000 0.424 164 G N 4.874 113.672 108.800 -0.002 0.000 2.611 164 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.301 164 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.301 164 G C 0.355 175.254 174.900 -0.002 0.000 1.233 164 G CA 0.768 45.867 45.100 -0.002 0.000 0.993 164 G HN 1.444 nan 8.290 nan 0.000 0.553 165 N N 0.209 118.908 118.700 -0.002 0.000 2.380 165 N HA 0.397 5.137 4.740 -0.000 0.000 0.255 165 N C -0.357 175.152 175.510 -0.002 0.000 1.158 165 N CA 0.440 53.489 53.050 -0.002 0.000 0.878 165 N CB 0.731 39.217 38.487 -0.001 0.000 1.138 165 N HN 0.724 nan 8.380 nan 0.000 0.509 166 V N 0.296 120.209 119.914 -0.002 0.000 2.444 166 V HA 0.449 4.569 4.120 -0.000 0.000 0.294 166 V C -0.273 175.819 176.094 -0.003 0.000 1.022 166 V CA -0.541 61.757 62.300 -0.002 0.000 0.850 166 V CB 1.581 33.403 31.823 -0.001 0.000 0.992 166 V HN 0.173 nan 8.190 nan 0.000 0.426 167 T N 4.835 119.387 114.554 -0.003 0.000 2.797 167 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 167 T C -0.248 174.449 174.700 -0.005 0.000 0.991 167 T CA -0.424 61.673 62.100 -0.005 0.000 0.979 167 T CB 1.602 70.467 68.868 -0.005 0.000 0.943 167 T HN 0.728 nan 8.240 nan 0.000 0.444 168 V N 0.973 120.882 119.914 -0.007 0.000 3.074 168 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 168 V C -0.769 175.317 176.094 -0.012 0.000 1.117 168 V CA -1.323 60.973 62.300 -0.007 0.000 1.014 168 V CB 1.762 33.581 31.823 -0.006 0.000 1.057 168 V HN 0.827 nan 8.190 nan 0.000 0.438 169 I N 2.489 123.051 120.570 -0.014 0.000 2.321 169 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 169 I C -0.589 175.510 176.117 -0.030 0.000 0.998 169 I CA -0.351 60.935 61.300 -0.023 0.000 1.227 169 I CB 1.502 39.489 38.000 -0.022 0.000 1.368 169 I HN 0.476 nan 8.210 nan 0.000 0.466 170 I N 5.808 126.352 120.570 -0.042 0.000 2.330 170 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 170 I C -0.155 175.901 176.117 -0.101 0.000 1.001 170 I CA -0.229 61.038 61.300 -0.054 0.000 1.193 170 I CB 1.640 39.615 38.000 -0.042 0.000 1.345 170 I HN 0.499 nan 8.210 nan 0.000 0.461 171 T N 4.612 119.077 114.554 -0.148 0.000 2.824 171 T HA 0.405 4.755 4.350 -0.000 0.000 0.280 171 T C -0.589 173.847 174.700 -0.441 0.000 0.995 171 T CA -0.654 61.264 62.100 -0.304 0.000 1.009 171 T CB 1.321 69.968 68.868 -0.368 0.000 0.955 171 T HN 0.616 nan 8.240 nan 0.000 0.452 172 D N 0.891 121.003 120.400 -0.479 0.000 2.423 172 D HA 0.688 5.328 4.640 -0.000 0.000 0.235 172 D C -1.034 174.906 176.300 -0.600 0.000 1.011 172 D CA -0.782 52.954 54.000 -0.441 0.000 0.963 172 D CB 0.782 41.490 40.800 -0.154 0.000 1.349 172 D HN 0.342 nan 8.370 nan 0.000 0.508 173 F N -0.946 119.004 119.950 -0.000 0.000 2.588 173 F HA 0.444 4.971 4.527 -0.000 0.000 0.314 173 F C 0.592 176.392 175.800 -0.000 0.000 1.069 173 F CA -1.126 56.874 58.000 -0.000 0.000 0.931 173 F CB 1.989 40.989 39.000 -0.000 0.000 1.260 173 F HN -0.060 nan 8.300 nan 0.000 0.465 174 K N 0.976 121.500 120.400 0.206 0.000 2.098 174 K HA 0.301 4.621 4.320 -0.000 0.000 0.257 174 K C -0.418 176.243 176.600 0.100 0.000 0.999 174 K CA -0.782 55.576 56.287 0.117 0.000 0.924 174 K CB 0.929 33.474 32.500 0.075 0.000 1.028 174 K HN 0.621 nan 8.250 nan 0.000 0.466 175 E N 1.856 122.091 120.200 0.059 0.000 2.390 175 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 175 E C -0.181 176.430 176.600 0.018 0.000 1.076 175 E CA 0.066 56.484 56.400 0.029 0.000 0.905 175 E CB 0.830 30.542 29.700 0.020 0.000 0.984 175 E HN 0.250 nan 8.360 nan 0.000 0.427 176 K N 0.000 120.400 120.400 -0.000 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 176 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543