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 3pgd_1_F DATA FIRST_RESID 106 DATA SEQUENCE KMRMATPLLM QALPM 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 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K C 0.000 176.600 176.600 -0.000 0.000 0.988 106 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 106 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 107 M N 3.696 123.296 119.600 -0.000 0.000 2.217 107 M HA 0.311 4.791 4.480 -0.000 0.000 0.354 107 M C -0.443 175.857 176.300 -0.000 0.000 1.225 107 M CA 0.394 55.694 55.300 -0.000 0.000 1.137 107 M CB 0.633 33.233 32.600 -0.000 0.000 1.576 107 M HN 0.449 8.739 8.290 -0.000 0.000 0.461 108 R N 4.417 124.917 120.500 -0.000 0.000 2.368 108 R HA 0.528 4.868 4.340 -0.000 0.000 0.302 108 R C -0.695 175.605 176.300 -0.000 0.000 1.002 108 R CA -0.572 55.528 56.100 -0.000 0.000 0.929 108 R CB 1.475 31.775 30.300 -0.000 0.000 1.073 108 R HN 0.745 9.015 8.270 -0.000 0.000 0.464 109 M N 1.918 121.518 119.600 -0.000 0.000 2.318 109 M HA 0.466 4.946 4.480 -0.000 0.000 0.347 109 M C -0.908 175.392 176.300 -0.000 0.000 1.175 109 M CA -0.315 54.985 55.300 -0.000 0.000 1.075 109 M CB 1.553 34.153 32.600 -0.000 0.000 1.614 109 M HN 0.738 9.028 8.290 -0.000 0.000 0.456 110 A N 2.945 125.765 122.820 -0.000 0.000 2.312 110 A HA 0.707 5.027 4.320 -0.000 0.000 0.326 110 A C -0.662 176.922 177.584 -0.000 0.000 1.172 110 A CA -0.517 51.520 52.037 -0.000 0.000 0.821 110 A CB 0.866 19.866 19.000 -0.000 0.000 1.166 110 A HN 0.798 8.948 8.150 -0.000 0.000 0.493 111 T N 3.783 118.337 114.554 -0.000 0.000 2.797 111 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 111 T C -2.355 172.345 174.700 -0.000 0.000 0.991 111 T CA -0.568 61.532 62.100 -0.000 0.000 0.979 111 T CB 1.075 69.943 68.868 -0.000 0.000 0.943 111 T HN 0.591 8.831 8.240 -0.000 0.000 0.444 112 P HA 0.370 4.790 4.420 -0.000 0.000 0.274 112 P C -0.620 176.680 177.300 -0.000 0.000 1.237 112 P CA -0.660 62.440 63.100 -0.000 0.000 0.793 112 P CB 0.527 32.227 31.700 -0.000 0.000 0.977 113 L N 1.360 122.583 121.223 -0.000 0.000 2.375 113 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 113 L C 0.472 177.342 176.870 -0.000 0.000 1.107 113 L CA -0.880 53.960 54.840 -0.000 0.000 0.806 113 L CB 0.264 42.324 42.059 -0.000 0.000 1.146 113 L HN 0.245 8.475 8.230 -0.000 0.000 0.447 114 L N 2.644 123.867 121.223 -0.000 0.000 2.426 114 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 114 L C 0.442 177.312 176.870 -0.000 0.000 1.169 114 L CA 0.129 54.969 54.840 -0.000 0.000 0.836 114 L CB 0.787 42.846 42.059 -0.000 0.000 1.112 114 L HN 0.568 8.798 8.230 -0.000 0.000 0.465 115 M N 1.853 121.453 119.600 -0.000 0.000 2.202 115 M HA 0.122 4.602 4.480 -0.000 0.000 0.316 115 M C 0.196 176.496 176.300 -0.000 0.000 1.138 115 M CA -0.003 55.297 55.300 -0.000 0.000 1.151 115 M CB 0.424 33.024 32.600 -0.000 0.000 1.422 115 M HN 0.493 8.783 8.290 -0.000 0.000 0.471 116 Q N 0.646 120.446 119.800 -0.000 0.000 2.262 116 Q HA 0.165 4.505 4.340 -0.000 0.000 0.272 116 Q C 0.314 176.314 176.000 -0.000 0.000 1.076 116 Q CA -0.012 55.791 55.803 -0.000 0.000 0.905 116 Q CB 0.915 29.653 28.738 -0.000 0.000 1.182 116 Q HN 0.793 9.063 8.270 -0.000 0.000 0.390 117 A N 5.222 128.042 122.820 -0.000 0.000 1.975 117 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 117 A C 0.603 178.187 177.584 -0.000 0.000 1.170 117 A CA 0.450 52.487 52.037 -0.000 0.000 0.656 117 A CB 0.196 19.196 19.000 -0.000 0.000 0.821 117 A HN 0.715 8.865 8.150 -0.000 0.000 0.449 118 L N 2.261 123.484 121.223 -0.000 0.000 2.352 118 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 118 L C -2.355 174.515 176.870 -0.000 0.000 1.109 118 L CA -1.827 53.013 54.840 -0.000 0.000 0.952 118 L CB 0.757 42.816 42.059 -0.000 0.000 1.314 118 L HN 0.168 8.398 8.230 -0.000 0.000 0.427 119 P HA 0.226 4.646 4.420 -0.000 0.000 0.274 119 P C -0.237 177.063 177.300 -0.000 0.000 1.246 119 P CA -0.519 62.581 63.100 -0.000 0.000 0.795 119 P CB 0.629 32.329 31.700 -0.000 0.000 1.006 120 M N 0.000 119.600 119.600 -0.000 0.000 0.000 120 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 120 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 120 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 120 M HN 0.000 8.290 8.290 -0.000 0.000 0.000