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 3pdo_1_C DATA FIRST_RESID 103 DATA SEQUENCE PVSKMRMATP LLMQALP 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 103 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 103 P C 0.000 177.300 177.300 -0.000 0.000 1.155 103 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 103 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 104 V N -0.377 119.537 119.914 -0.000 0.000 2.465 104 V HA 0.701 4.821 4.120 -0.000 0.000 0.279 104 V C 0.576 176.670 176.094 -0.000 0.000 1.045 104 V CA -0.323 61.977 62.300 -0.000 0.000 0.938 104 V CB 1.420 33.243 31.823 -0.000 0.000 0.986 104 V HN 0.531 8.721 8.190 -0.000 0.000 0.467 105 S N 3.892 119.592 115.700 -0.000 0.000 2.580 105 S HA 0.331 4.801 4.470 -0.000 0.000 0.274 105 S C 0.073 174.673 174.600 -0.000 0.000 1.329 105 S CA -0.645 57.555 58.200 -0.000 0.000 1.036 105 S CB 0.458 63.658 63.200 -0.000 0.000 0.919 105 S HN 0.786 9.096 8.310 -0.000 0.000 0.515 106 K N 1.880 122.280 120.400 -0.000 0.000 2.248 106 K HA 0.272 4.592 4.320 -0.000 0.000 0.281 106 K C -0.324 176.276 176.600 -0.000 0.000 1.054 106 K CA -0.453 55.834 56.287 -0.000 0.000 0.903 106 K CB 0.794 33.294 32.500 -0.000 0.000 1.077 106 K HN 0.429 8.679 8.250 -0.000 0.000 0.474 107 M N 3.232 122.832 119.600 -0.000 0.000 2.219 107 M HA 0.081 4.561 4.480 -0.000 0.000 0.353 107 M C -0.302 175.998 176.300 -0.000 0.000 1.304 107 M CA 0.532 55.832 55.300 -0.000 0.000 1.115 107 M CB 0.397 32.997 32.600 -0.000 0.000 1.664 107 M HN 0.393 8.683 8.290 -0.000 0.000 0.459 108 R N 4.248 124.748 120.500 -0.000 0.000 2.536 108 R HA 0.605 4.945 4.340 -0.000 0.000 0.279 108 R C -0.468 175.832 176.300 -0.000 0.000 1.001 108 R CA -0.608 55.492 56.100 -0.000 0.000 1.027 108 R CB 1.401 31.701 30.300 -0.000 0.000 1.096 108 R HN 0.775 9.045 8.270 -0.000 0.000 0.502 109 M N 1.367 120.967 119.600 -0.000 0.000 2.537 109 M HA 0.574 5.054 4.480 -0.000 0.000 0.324 109 M C -1.170 175.130 176.300 -0.000 0.000 1.187 109 M CA -0.453 54.846 55.300 -0.000 0.000 0.993 109 M CB 1.897 34.497 32.600 -0.000 0.000 1.666 109 M HN 0.717 9.007 8.290 -0.000 0.000 0.461 110 A N 2.346 125.166 122.820 -0.000 0.000 2.312 110 A HA 0.721 5.041 4.320 -0.000 0.000 0.328 110 A C -0.654 176.930 177.584 -0.000 0.000 1.158 110 A CA -0.542 51.495 52.037 -0.000 0.000 0.821 110 A CB 0.920 19.920 19.000 -0.000 0.000 1.170 110 A HN 0.819 8.969 8.150 -0.000 0.000 0.490 111 T N 3.624 118.178 114.554 -0.000 0.000 2.779 111 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 111 T C -2.361 172.339 174.700 -0.000 0.000 0.987 111 T CA -0.587 61.513 62.100 -0.000 0.000 0.966 111 T CB 0.954 69.822 68.868 -0.000 0.000 0.933 111 T HN 0.592 8.832 8.240 -0.000 0.000 0.442 112 P HA 0.334 4.754 4.420 -0.000 0.000 0.269 112 P C -0.940 176.361 177.300 -0.000 0.000 1.215 112 P CA -0.746 62.354 63.100 -0.000 0.000 0.780 112 P CB 0.396 32.096 31.700 -0.000 0.000 0.898 113 L N 1.689 122.912 121.223 -0.000 0.000 2.334 113 L HA 0.304 4.644 4.340 -0.000 0.000 0.277 113 L C 0.273 177.143 176.870 -0.000 0.000 1.075 113 L CA -0.371 54.468 54.840 -0.000 0.000 0.804 113 L CB 0.291 42.350 42.059 -0.000 0.000 1.174 113 L HN 0.339 8.569 8.230 -0.000 0.000 0.438 114 L N 3.298 124.521 121.223 -0.000 0.000 2.416 114 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 114 L C 0.398 177.268 176.870 -0.000 0.000 1.161 114 L CA 0.165 55.005 54.840 -0.000 0.000 0.845 114 L CB 0.499 42.559 42.059 -0.000 0.000 1.119 114 L HN 0.579 8.809 8.230 -0.000 0.000 0.464 115 M N 2.981 122.581 119.600 -0.000 0.000 2.240 115 M HA 0.115 4.595 4.480 -0.000 0.000 0.333 115 M C 0.166 176.466 176.300 -0.000 0.000 1.110 115 M CA 0.138 55.438 55.300 -0.000 0.000 1.173 115 M CB 0.496 33.096 32.600 -0.000 0.000 1.458 115 M HN 0.526 8.816 8.290 -0.000 0.000 0.458 116 Q N 1.398 121.198 119.800 -0.000 0.000 2.300 116 Q HA 0.282 4.622 4.340 -0.000 0.000 0.280 116 Q C -0.546 175.454 176.000 -0.000 0.000 1.033 116 Q CA -0.498 55.305 55.803 -0.000 0.000 0.903 116 Q CB 0.844 29.582 28.738 -0.000 0.000 1.195 116 Q HN 0.762 9.032 8.270 -0.000 0.000 0.386 117 A N 3.742 126.562 122.820 -0.000 0.000 2.511 117 A HA 0.055 4.375 4.320 -0.000 0.000 0.242 117 A C 0.702 178.286 177.584 -0.000 0.000 1.069 117 A CA -0.245 51.792 52.037 -0.000 0.000 0.763 117 A CB 0.232 19.232 19.000 -0.000 0.000 1.001 117 A HN 0.891 9.041 8.150 -0.000 0.000 0.498 118 L N 2.656 123.879 121.223 -0.000 0.000 2.046 118 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 118 L C -0.221 176.649 176.870 -0.000 0.000 1.077 118 L CA 1.075 55.915 54.840 -0.000 0.000 0.747 118 L CB -2.041 40.019 42.059 -0.000 0.000 0.896 118 L HN 0.694 8.924 8.230 -0.000 0.000 0.432 119 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 119 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 119 P CB 0.000 31.700 31.700 -0.000 0.000 0.000