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 2fxz_1_A DATA FIRST_RESID 97 DATA SEQUENCE KMVNEALVRQ GLA 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 97 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 97 K C 0.000 176.600 176.600 -0.000 0.000 0.988 97 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 97 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 98 M N 1.557 121.157 119.600 -0.000 0.000 2.643 98 M HA 0.086 4.566 4.480 -0.000 0.000 0.276 98 M C -0.194 176.106 176.300 -0.000 0.000 1.200 98 M CA -0.770 54.530 55.300 -0.000 0.000 0.863 98 M CB 3.092 35.692 32.600 -0.000 0.000 1.711 98 M HN -0.127 8.163 8.290 -0.000 0.000 0.492 99 V N 2.868 122.782 119.914 -0.000 0.000 2.469 99 V HA -0.449 3.671 4.120 -0.000 0.000 0.251 99 V C 1.519 177.613 176.094 -0.000 0.000 1.064 99 V CA 2.382 64.682 62.300 -0.000 0.000 1.066 99 V CB -0.451 31.372 31.823 -0.000 0.000 0.667 99 V HN 0.461 8.651 8.190 -0.000 0.000 0.461 100 N N -2.428 116.272 118.700 -0.000 0.000 2.223 100 N HA -0.245 4.495 4.740 -0.000 0.000 0.185 100 N C 2.319 177.829 175.510 -0.000 0.000 1.016 100 N CA 2.916 55.966 53.050 -0.000 0.000 0.863 100 N CB -0.341 38.146 38.487 -0.000 0.000 0.983 100 N HN 0.179 8.534 8.380 -0.000 0.024 0.429 101 E N -1.353 118.847 120.200 -0.000 0.000 2.276 101 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 101 E C 1.374 177.974 176.600 -0.000 0.000 0.983 101 E CA 1.659 58.059 56.400 -0.000 0.000 0.861 101 E CB 0.368 30.067 29.700 -0.000 0.000 0.817 101 E HN -0.445 7.778 8.360 -0.000 0.138 0.485 102 A N -0.695 122.125 122.820 -0.000 0.000 2.235 102 A HA -0.006 4.314 4.320 -0.000 0.000 0.208 102 A C 1.059 178.643 177.584 -0.000 0.000 1.172 102 A CA 1.903 53.940 52.037 -0.000 0.000 0.786 102 A CB -0.397 18.603 19.000 -0.000 0.000 0.804 102 A HN -0.218 7.837 8.150 -0.000 0.095 0.479 103 L N -2.860 118.363 121.223 -0.000 0.000 2.357 103 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 103 L C 0.900 177.770 176.870 -0.000 0.000 1.075 103 L CA 2.038 56.878 54.840 -0.000 0.000 0.830 103 L CB 1.204 43.263 42.059 -0.000 0.000 0.996 103 L HN -0.505 7.646 8.230 -0.000 0.078 0.467 104 V N -1.190 118.724 119.914 -0.000 0.000 2.548 104 V HA -0.549 3.571 4.120 -0.000 0.000 0.249 104 V C 1.651 177.745 176.094 -0.000 0.000 1.055 104 V CA 3.692 65.992 62.300 -0.000 0.000 1.065 104 V CB -0.323 31.500 31.823 -0.000 0.000 0.681 104 V HN -0.592 7.598 8.190 -0.000 0.000 0.462 105 R N -2.032 118.468 120.500 -0.000 0.000 2.152 105 R HA -0.260 4.080 4.340 -0.000 0.000 0.232 105 R C 0.880 177.180 176.300 -0.000 0.000 1.117 105 R CA 2.565 58.665 56.100 -0.000 0.000 0.981 105 R CB -0.824 29.476 30.300 -0.000 0.000 0.870 105 R HN -0.490 7.758 8.270 -0.000 0.022 0.451 106 Q N -2.255 117.545 119.800 -0.000 0.000 2.642 106 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 106 Q C 1.727 177.727 176.000 -0.000 0.000 0.845 106 Q CA 0.198 56.001 55.803 -0.000 0.000 0.873 106 Q CB 1.271 30.009 28.738 -0.000 0.000 1.190 106 Q HN -0.662 7.475 8.270 -0.000 0.133 0.642 107 G N 0.605 109.405 108.800 -0.000 0.000 2.529 107 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 107 G HA3 -0.312 3.671 3.960 -0.000 -0.023 0.219 107 G C 0.211 175.111 174.900 -0.000 0.000 1.177 107 G CA 1.400 46.501 45.100 -0.000 0.000 0.773 107 G HN -0.050 8.240 8.290 -0.000 0.000 0.573 108 L N 0.693 121.916 121.223 -0.000 0.000 2.179 108 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 108 L C 0.609 177.479 176.870 -0.000 0.000 1.096 108 L CA 0.385 55.225 54.840 -0.000 0.000 0.779 108 L CB 0.647 42.706 42.059 -0.000 0.000 0.922 108 L HN -0.597 7.633 8.230 -0.000 0.000 0.443 109 A N 0.000 122.820 122.820 -0.000 0.000 0.000 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 109 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 109 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 109 A HN 0.000 8.067 8.150 -0.000 0.083 0.000