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 1vd7_15_A DATA FIRST_RESID 1 DATA SEQUENCE ETSEERAARL AKMSAYAAQR LAN 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 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 1 E C 0.000 176.592 176.600 -0.013 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 2 T N 1.248 115.794 114.554 -0.014 0.000 2.883 2 T HA 0.303 4.648 4.350 -0.010 0.000 0.284 2 T C 0.122 174.815 174.700 -0.011 0.000 1.041 2 T CA -1.766 60.327 62.100 -0.011 0.000 1.007 2 T CB 1.357 70.218 68.868 -0.012 0.000 1.220 2 T HN -0.206 8.024 8.240 -0.017 0.000 0.552 3 S N 0.153 115.847 115.700 -0.009 0.000 2.402 3 S HA -0.202 4.263 4.470 -0.008 0.000 0.229 3 S C 1.629 176.223 174.600 -0.009 0.000 1.021 3 S CA 2.409 60.604 58.200 -0.008 0.000 0.974 3 S CB -0.026 63.170 63.200 -0.007 0.000 0.800 3 S HN 0.368 8.673 8.310 -0.008 0.000 0.484 4 E N 0.448 120.642 120.200 -0.010 0.000 2.051 4 E HA -0.278 4.067 4.350 -0.009 0.000 0.192 4 E C 1.915 178.507 176.600 -0.013 0.000 0.991 4 E CA 3.462 59.855 56.400 -0.011 0.000 0.799 4 E CB -0.134 29.559 29.700 -0.011 0.000 0.748 4 E HN -0.499 7.834 8.360 -0.010 0.021 0.449 5 E N -2.041 118.149 120.200 -0.016 0.000 2.153 5 E HA -0.286 4.050 4.350 -0.023 0.000 0.194 5 E C 2.441 179.031 176.600 -0.018 0.000 0.988 5 E CA 2.787 59.175 56.400 -0.021 0.000 0.811 5 E CB -0.502 29.183 29.700 -0.025 0.000 0.746 5 E HN 0.182 8.532 8.360 -0.016 0.000 0.466 6 R N -0.517 119.975 120.500 -0.014 0.000 2.066 6 R HA -0.258 4.075 4.340 -0.012 0.000 0.232 6 R C 2.007 178.301 176.300 -0.009 0.000 1.131 6 R CA 3.065 59.158 56.100 -0.011 0.000 0.955 6 R CB -0.356 29.939 30.300 -0.009 0.000 0.851 6 R HN -0.623 7.518 8.270 -0.013 0.120 0.432 7 A N -2.488 120.327 122.820 -0.009 0.000 1.978 7 A HA -0.181 4.135 4.320 -0.006 0.000 0.220 7 A C 2.030 179.609 177.584 -0.008 0.000 1.170 7 A CA 2.789 54.822 52.037 -0.007 0.000 0.636 7 A CB -0.875 18.121 19.000 -0.007 0.000 0.810 7 A HN -0.456 7.689 8.150 -0.009 0.000 0.448 8 A N -2.582 120.232 122.820 -0.010 0.000 1.984 8 A HA -0.106 4.209 4.320 -0.008 0.000 0.214 8 A C 1.650 179.228 177.584 -0.011 0.000 1.173 8 A CA 2.018 54.048 52.037 -0.011 0.000 0.673 8 A CB -0.475 18.516 19.000 -0.015 0.000 0.830 8 A HN -0.479 7.541 8.150 -0.012 0.123 0.453 9 R N -0.879 119.613 120.500 -0.012 0.000 2.092 9 R HA -0.282 4.051 4.340 -0.013 0.000 0.231 9 R C 2.135 178.432 176.300 -0.006 0.000 1.119 9 R CA 2.825 58.918 56.100 -0.011 0.000 0.970 9 R CB -0.039 30.253 30.300 -0.013 0.000 0.864 9 R HN -0.290 7.871 8.270 -0.013 0.101 0.440 10 L N -3.671 117.549 121.223 -0.005 0.000 2.156 10 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 10 L C 0.673 177.542 176.870 -0.001 0.000 1.095 10 L CA 2.680 57.518 54.840 -0.002 0.000 0.770 10 L CB 0.012 42.069 42.059 -0.003 0.000 0.914 10 L HN -0.325 7.888 8.230 -0.006 0.014 0.439 11 A N -3.767 119.052 122.820 -0.002 0.000 1.968 11 A HA -0.126 4.194 4.320 0.000 0.000 0.217 11 A C 0.123 177.708 177.584 0.001 0.000 1.169 11 A CA 1.045 53.082 52.037 -0.001 0.000 0.638 11 A CB 0.104 19.103 19.000 -0.002 0.000 0.812 11 A HN -0.628 7.413 8.150 -0.004 0.107 0.446 12 K N -5.173 115.227 120.400 0.001 0.000 3.117 12 K HA -0.397 3.926 4.320 0.004 0.000 0.269 12 K C 0.385 176.989 176.600 0.007 0.000 1.098 12 K CA 1.048 57.338 56.287 0.005 0.000 0.785 12 K CB -2.146 30.358 32.500 0.007 0.000 1.242 12 K HN -0.496 7.636 8.250 -0.001 0.117 0.491 13 M N -3.224 116.379 119.600 0.004 0.000 2.254 13 M HA -0.149 4.335 4.480 0.006 0.000 0.265 13 M C 0.344 176.649 176.300 0.009 0.000 1.066 13 M CA 2.081 57.385 55.300 0.005 0.000 1.123 13 M CB 0.634 33.235 32.600 0.002 0.000 1.388 13 M HN -0.072 8.202 8.290 0.001 0.016 0.425 14 S N -1.823 113.882 115.700 0.007 0.000 2.473 14 S HA 0.169 4.652 4.470 0.021 0.000 0.307 14 S C -0.426 174.189 174.600 0.026 0.000 1.094 14 S CA -0.526 57.682 58.200 0.014 0.000 1.070 14 S CB 1.840 65.040 63.200 -0.001 0.000 1.019 14 S HN -0.103 8.208 8.310 0.002 0.000 0.480 15 A N 6.140 128.993 122.820 0.054 0.000 1.984 15 A HA 0.058 4.417 4.320 0.065 0.000 0.214 15 A C -0.078 177.606 177.584 0.167 0.000 1.173 15 A CA 1.224 53.313 52.037 0.086 0.000 0.673 15 A CB 0.591 19.640 19.000 0.081 0.000 0.830 15 A HN 0.520 8.703 8.150 0.055 0.000 0.453 16 Y N -2.208 118.092 120.300 -0.000 0.000 2.452 16 Y HA -0.026 4.524 4.550 -0.000 0.000 0.323 16 Y C -1.884 174.016 175.900 -0.000 0.000 1.244 16 Y CA -0.562 57.538 58.100 -0.000 0.000 1.158 16 Y CB 1.087 39.547 38.460 -0.000 0.000 1.332 16 Y HN -0.561 7.805 8.280 0.143 0.000 0.456 17 A N 4.440 127.201 122.820 -0.100 0.000 2.590 17 A HA 0.236 4.663 4.320 0.179 0.000 0.296 17 A C -1.686 175.837 177.584 -0.101 0.000 1.050 17 A CA 0.067 52.114 52.037 0.017 0.000 0.697 17 A CB 1.574 20.581 19.000 0.011 0.000 1.277 17 A HN 0.195 7.995 8.150 -0.584 0.000 0.411 18 A N 2.166 124.986 122.820 0.001 0.000 3.056 18 A HA 0.187 4.470 4.320 -0.062 0.000 0.274 18 A C -0.402 177.166 177.584 -0.027 0.000 1.661 18 A CA 0.027 52.054 52.037 -0.017 0.000 1.363 18 A CB -0.824 18.197 19.000 0.035 0.000 1.139 18 A HN 0.310 8.495 8.150 0.058 0.000 0.598 19 Q N 2.596 122.363 119.800 -0.055 0.000 2.296 19 Q HA 0.057 4.382 4.340 -0.024 0.000 0.273 19 Q C 0.205 176.182 176.000 -0.037 0.000 0.900 19 Q CA -0.433 55.347 55.803 -0.039 0.000 0.993 19 Q CB -0.024 28.688 28.738 -0.045 0.000 1.132 19 Q HN -0.182 7.991 8.270 -0.092 0.042 0.439 20 R N -1.392 119.088 120.500 -0.033 0.000 2.153 20 R HA -0.066 4.254 4.340 -0.032 0.000 0.218 20 R C 0.072 176.362 176.300 -0.017 0.000 1.072 20 R CA 0.559 56.643 56.100 -0.027 0.000 0.990 20 R CB -0.004 30.283 30.300 -0.022 0.000 0.889 20 R HN -0.171 7.982 8.270 -0.030 0.099 0.452 21 L N -2.510 118.706 121.223 -0.012 0.000 2.540 21 L HA -0.002 4.335 4.340 -0.006 0.000 0.276 21 L C 0.189 177.054 176.870 -0.009 0.000 1.212 21 L CA 0.487 55.322 54.840 -0.008 0.000 0.893 21 L CB 0.280 42.336 42.059 -0.005 0.000 1.138 21 L HN -0.440 7.760 8.230 -0.012 0.022 0.491 22 A N 2.790 125.606 122.820 -0.008 0.000 1.993 22 A HA 0.020 4.335 4.320 -0.009 0.000 0.207 22 A C 0.352 177.933 177.584 -0.006 0.000 1.224 22 A CA 0.609 52.641 52.037 -0.008 0.000 0.749 22 A CB 0.432 19.428 19.000 -0.007 0.000 0.884 22 A HN 0.413 8.559 8.150 -0.006 0.000 0.467 23 N N 0.000 118.697 118.700 -0.004 0.000 1.763 23 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 23 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 23 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 23 N HN 0.000 8.378 8.380 -0.004 0.000 0.667