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 1hs5_5_A DATA FIRST_RESID 1 DATA SEQUENCE DGEYFTLQIR GRERFEQFRE RNEALELKDA QAGK 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 D HA 0.000 4.644 4.640 0.007 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 G N 0.847 109.655 108.800 0.013 0.000 2.433 2 G HA2 0.292 4.249 3.960 -0.005 0.000 0.306 2 G HA3 0.292 4.258 3.960 0.010 0.000 0.306 2 G C -1.753 173.169 174.900 0.037 0.000 1.627 2 G CA -0.645 44.461 45.100 0.010 0.000 0.893 2 G HN -0.038 8.265 8.290 0.021 0.000 0.648 3 E N -0.534 119.652 120.200 -0.024 0.000 2.264 3 E HA 0.716 5.083 4.350 0.029 0.000 0.260 3 E C -1.188 175.311 176.600 -0.168 0.000 0.961 3 E CA -0.863 55.482 56.400 -0.092 0.000 0.834 3 E CB 2.515 32.085 29.700 -0.217 0.000 1.230 3 E HN 0.510 8.835 8.360 -0.059 0.000 0.412 4 Y N -2.141 117.905 120.300 -0.423 0.000 2.889 4 Y HA 0.625 4.638 4.550 -0.896 0.000 0.317 4 Y C -1.498 173.945 175.900 -0.761 0.000 1.414 4 Y CA -1.301 56.411 58.100 -0.646 0.000 1.091 4 Y CB 0.894 39.188 38.460 -0.276 0.000 1.358 4 Y HN 0.206 7.809 8.280 -1.129 0.000 0.487 5 F N -0.907 119.120 119.950 0.129 0.000 2.631 5 F HA 0.739 5.217 4.527 -0.082 0.000 0.350 5 F C -0.720 175.148 175.800 0.113 0.000 1.080 5 F CA -1.204 56.812 58.000 0.028 0.000 1.026 5 F CB 2.880 41.903 39.000 0.038 0.000 1.347 5 F HN 0.271 8.580 8.300 0.015 0.000 0.501 6 T N 0.846 115.564 114.554 0.274 0.000 2.840 6 T HA 0.367 4.835 4.350 0.197 0.000 0.317 6 T C -2.048 172.714 174.700 0.104 0.000 1.401 6 T CA -0.448 61.760 62.100 0.180 0.000 1.028 6 T CB 2.744 71.702 68.868 0.150 0.000 1.317 6 T HN -0.074 8.331 8.240 0.274 0.000 0.495 7 L N 1.600 122.862 121.223 0.063 0.000 2.359 7 L HA 0.351 4.684 4.340 -0.012 0.000 0.256 7 L C -1.817 175.038 176.870 -0.024 0.000 1.026 7 L CA -0.778 54.056 54.840 -0.009 0.000 0.828 7 L CB 2.466 44.492 42.059 -0.053 0.000 1.406 7 L HN 0.096 8.373 8.230 0.079 0.000 0.413 8 Q N 1.657 121.415 119.800 -0.070 0.000 2.305 8 Q HA 0.421 4.763 4.340 0.004 0.000 0.271 8 Q C -1.469 174.475 176.000 -0.094 0.000 1.046 8 Q CA -0.452 55.327 55.803 -0.042 0.000 0.798 8 Q CB 1.814 30.540 28.738 -0.021 0.000 1.286 8 Q HN 0.170 8.379 8.270 -0.102 0.000 0.435 9 I N 2.184 122.736 120.570 -0.031 0.000 2.910 9 I HA 0.349 4.443 4.170 -0.127 0.000 0.310 9 I C 0.074 176.196 176.117 0.008 0.000 1.043 9 I CA -0.401 60.877 61.300 -0.037 0.000 1.053 9 I CB 2.320 40.377 38.000 0.096 0.000 1.242 9 I HN 0.116 8.352 8.210 0.044 0.000 0.452 10 R N 1.192 121.699 120.500 0.012 0.000 2.531 10 R HA 0.241 4.576 4.340 -0.009 0.000 0.316 10 R C -1.100 175.211 176.300 0.019 0.000 0.955 10 R CA -0.360 55.743 56.100 0.005 0.000 1.120 10 R CB 1.330 31.631 30.300 0.001 0.000 1.361 10 R HN 0.516 8.794 8.270 0.014 0.000 0.534 11 G N -1.310 107.524 108.800 0.057 0.000 2.638 11 G HA2 0.314 4.296 3.960 0.036 0.000 0.302 11 G HA3 0.314 4.323 3.960 0.081 0.000 0.302 11 G C -0.932 174.042 174.900 0.122 0.000 1.365 11 G CA -0.729 44.413 45.100 0.070 0.000 0.987 11 G HN -0.510 7.831 8.290 0.084 0.000 0.495 12 R N 2.059 122.608 120.500 0.082 0.000 2.093 12 R HA -0.291 4.131 4.340 0.136 0.000 0.224 12 R C 1.455 177.870 176.300 0.191 0.000 1.101 12 R CA 3.154 59.326 56.100 0.119 0.000 0.979 12 R CB 0.138 30.459 30.300 0.036 0.000 0.877 12 R HN 0.501 8.798 8.270 0.046 0.000 0.441 13 E N -0.957 119.323 120.200 0.133 0.000 2.097 13 E HA -0.287 4.126 4.350 0.104 0.000 0.196 13 E C 2.114 178.810 176.600 0.159 0.000 1.000 13 E CA 3.306 59.778 56.400 0.120 0.000 0.804 13 E CB -0.577 29.173 29.700 0.084 0.000 0.740 13 E HN 0.553 8.973 8.360 0.100 0.000 0.454 14 R N -2.359 118.270 120.500 0.216 0.000 2.066 14 R HA -0.159 4.305 4.340 0.206 0.000 0.224 14 R C 2.255 178.845 176.300 0.483 0.000 1.122 14 R CA 2.273 58.558 56.100 0.308 0.000 0.974 14 R CB -0.348 30.159 30.300 0.345 0.000 0.871 14 R HN -0.196 8.187 8.270 0.201 0.008 0.435 15 F N 1.931 122.059 119.950 0.296 0.000 2.087 15 F HA -0.482 4.283 4.527 0.397 0.000 0.299 15 F C 1.298 177.256 175.800 0.263 0.000 1.100 15 F CA 3.385 61.564 58.000 0.298 0.000 1.226 15 F CB 0.154 39.221 39.000 0.113 0.000 0.983 15 F HN -0.064 8.514 8.300 0.463 0.000 0.479 16 E N -2.576 117.857 120.200 0.388 0.000 2.169 16 E HA -0.533 3.972 4.350 0.258 0.000 0.202 16 E C 2.649 179.257 176.600 0.014 0.000 1.016 16 E CA 3.686 60.205 56.400 0.199 0.000 0.817 16 E CB -0.680 29.120 29.700 0.167 0.000 0.736 16 E HN 0.194 8.828 8.360 0.453 -0.002 0.462 17 Q N -1.795 117.991 119.800 -0.024 0.000 2.046 17 Q HA -0.240 4.003 4.340 -0.161 0.000 0.200 17 Q C 2.621 178.423 176.000 -0.331 0.000 0.975 17 Q CA 3.070 58.743 55.803 -0.216 0.000 0.836 17 Q CB 0.002 28.531 28.738 -0.349 0.000 0.896 17 Q HN -0.147 8.044 8.270 0.069 0.121 0.428 18 F N -0.816 119.006 119.950 -0.215 0.000 2.051 18 F HA -0.386 4.040 4.527 -0.170 0.000 0.296 18 F C 1.978 177.578 175.800 -0.334 0.000 1.122 18 F CA 3.990 61.829 58.000 -0.269 0.000 1.201 18 F CB -0.605 38.189 39.000 -0.343 0.000 0.978 18 F HN -0.571 7.661 8.300 -0.000 0.068 0.472 19 R N -1.013 119.261 120.500 -0.376 0.000 2.154 19 R HA -0.534 3.643 4.340 -0.272 0.000 0.236 19 R C 1.614 177.847 176.300 -0.111 0.000 1.121 19 R CA 3.342 59.259 56.100 -0.305 0.000 0.915 19 R CB -0.683 29.421 30.300 -0.327 0.000 0.856 19 R HN 0.172 8.050 8.270 -0.654 0.000 0.431 20 E N -1.920 118.231 120.200 -0.081 0.000 2.136 20 E HA -0.422 3.915 4.350 -0.021 0.000 0.202 20 E C 2.690 179.256 176.600 -0.056 0.000 1.019 20 E CA 3.136 59.508 56.400 -0.046 0.000 0.819 20 E CB -0.276 29.397 29.700 -0.045 0.000 0.739 20 E HN -0.518 7.791 8.360 -0.085 0.000 0.458 21 R N -1.756 118.692 120.500 -0.087 0.000 2.075 21 R HA -0.278 4.021 4.340 -0.068 0.000 0.232 21 R C 2.394 178.673 176.300 -0.036 0.000 1.126 21 R CA 2.170 58.225 56.100 -0.075 0.000 0.963 21 R CB -0.584 29.641 30.300 -0.124 0.000 0.858 21 R HN -0.350 7.757 8.270 -0.118 0.092 0.435 22 N N -0.049 118.634 118.700 -0.028 0.000 2.096 22 N HA -0.398 4.354 4.740 0.019 0.000 0.195 22 N C 2.136 177.647 175.510 0.001 0.000 1.017 22 N CA 3.736 56.785 53.050 -0.001 0.000 0.870 22 N CB -0.063 38.418 38.487 -0.010 0.000 1.024 22 N HN 0.535 8.684 8.380 -0.049 0.203 0.434 23 E N -0.072 120.124 120.200 -0.007 0.000 2.033 23 E HA -0.193 4.159 4.350 0.004 0.000 0.189 23 E C 1.724 178.321 176.600 -0.004 0.000 0.979 23 E CA 2.729 59.128 56.400 -0.001 0.000 0.802 23 E CB 0.224 29.923 29.700 -0.001 0.000 0.763 23 E HN -0.642 7.701 8.360 -0.016 0.008 0.449 24 A N 0.475 123.288 122.820 -0.012 0.000 1.883 24 A HA -0.249 4.065 4.320 -0.010 0.000 0.217 24 A C 2.399 179.978 177.584 -0.008 0.000 1.186 24 A CA 3.335 55.364 52.037 -0.013 0.000 0.624 24 A CB -0.679 18.306 19.000 -0.025 0.000 0.822 24 A HN -0.217 7.922 8.150 -0.019 0.000 0.444 25 L N -2.726 118.492 121.223 -0.008 0.000 2.046 25 L HA -0.391 3.949 4.340 -0.001 0.000 0.208 25 L C 2.190 179.067 176.870 0.013 0.000 1.077 25 L CA 3.278 58.120 54.840 0.003 0.000 0.747 25 L CB -1.594 40.471 42.059 0.009 0.000 0.896 25 L HN 0.784 8.878 8.230 -0.013 0.128 0.432 26 E N -0.474 119.735 120.200 0.014 0.000 2.070 26 E HA -0.401 3.964 4.350 0.025 0.000 0.197 26 E C 2.938 179.545 176.600 0.012 0.000 1.004 26 E CA 3.247 59.658 56.400 0.017 0.000 0.805 26 E CB -0.211 29.496 29.700 0.013 0.000 0.744 26 E HN -0.702 7.586 8.360 0.011 0.079 0.451 27 L N -1.537 119.691 121.223 0.007 0.000 2.109 27 L HA -0.287 4.056 4.340 0.005 0.000 0.207 27 L C 1.514 178.388 176.870 0.005 0.000 1.086 27 L CA 2.496 57.339 54.840 0.005 0.000 0.760 27 L CB 0.114 42.173 42.059 0.001 0.000 0.910 27 L HN -0.583 7.651 8.230 0.005 -0.001 0.437 28 K N 0.290 120.693 120.400 0.004 0.000 2.059 28 K HA -0.400 3.921 4.320 0.001 0.000 0.212 28 K C 2.329 178.934 176.600 0.009 0.000 1.050 28 K CA 2.623 58.913 56.287 0.004 0.000 0.927 28 K CB -0.983 31.518 32.500 0.002 0.000 0.714 28 K HN -0.101 8.071 8.250 0.003 0.079 0.447 29 D N -2.206 118.202 120.400 0.015 0.000 2.213 29 D HA -0.027 4.624 4.640 0.018 0.000 0.205 29 D C 1.539 177.849 176.300 0.016 0.000 0.961 29 D CA 3.120 57.131 54.000 0.019 0.000 0.853 29 D CB 0.278 41.097 40.800 0.030 0.000 0.967 29 D HN -0.500 7.879 8.370 0.016 0.000 0.496 30 A N -1.959 120.869 122.820 0.013 0.000 2.206 30 A HA -0.059 4.268 4.320 0.011 0.000 0.211 30 A C 1.465 179.053 177.584 0.007 0.000 1.158 30 A CA 1.900 53.943 52.037 0.010 0.000 0.761 30 A CB -0.495 18.510 19.000 0.008 0.000 0.801 30 A HN -0.604 7.463 8.150 0.013 0.091 0.473 31 Q N -1.462 118.342 119.800 0.006 0.000 2.063 31 Q HA -0.160 4.182 4.340 0.003 0.000 0.194 31 Q C 1.675 177.678 176.000 0.005 0.000 0.974 31 Q CA 1.846 57.651 55.803 0.004 0.000 0.827 31 Q CB 0.611 29.350 28.738 0.003 0.000 0.902 31 Q HN 0.081 8.180 8.270 0.007 0.175 0.462 32 A N -2.716 120.107 122.820 0.006 0.000 1.864 32 A HA 0.051 4.374 4.320 0.005 0.000 0.213 32 A C 0.999 178.588 177.584 0.008 0.000 1.266 32 A CA 0.704 52.745 52.037 0.006 0.000 0.612 32 A CB 0.352 19.356 19.000 0.006 0.000 0.940 32 A HN -0.202 7.952 8.150 0.006 0.000 0.463 33 G N -2.658 106.148 108.800 0.011 0.000 2.490 33 G HA2 -0.284 3.772 3.960 0.017 0.000 0.214 33 G HA3 -0.284 3.683 3.960 0.012 0.000 0.214 33 G C -0.727 174.182 174.900 0.014 0.000 1.151 33 G CA 0.058 45.167 45.100 0.014 0.000 0.684 33 G HN 0.425 8.722 8.290 0.011 0.000 0.518 34 K N 0.000 120.407 120.400 0.011 0.000 2.780 34 K HA 0.000 4.328 4.320 0.013 0.000 0.191 34 K CA 0.000 56.294 56.287 0.011 0.000 0.838 34 K CB 0.000 32.506 32.500 0.010 0.000 1.064 34 K HN 0.000 8.176 8.250 0.009 0.080 0.543