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 3oee_1_1 DATA FIRST_RESID 9 DATA SEQUENCE SYAAYLNVAA QAIRXXXXXX XXXXSVLNRS QTDAFYT 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 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 9 S C 0.000 174.600 174.600 -0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 Y N 0.510 120.810 120.300 -0.000 0.000 2.177 10 Y HA 0.621 5.171 4.550 -0.000 0.000 0.291 10 Y C 2.860 178.760 175.900 -0.000 0.000 1.117 10 Y CA 1.390 59.490 58.100 -0.000 0.000 1.114 10 Y CB -1.261 37.199 38.460 -0.000 0.000 1.017 10 Y HN 0.758 9.038 8.280 -0.000 0.000 0.505 11 A N 0.490 123.310 122.820 -0.000 0.000 2.019 11 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 11 A C 2.057 179.641 177.584 -0.000 0.000 1.164 11 A CA 1.481 53.518 52.037 -0.000 0.000 0.644 11 A CB -0.992 18.008 19.000 -0.000 0.000 0.805 11 A HN 1.385 9.535 8.150 -0.000 0.000 0.449 12 A N -2.139 120.681 122.820 -0.000 0.000 2.532 12 A HA 0.460 4.780 4.320 -0.000 0.000 0.273 12 A C 1.232 178.816 177.584 -0.000 0.000 1.342 12 A CA 0.553 52.590 52.037 -0.000 0.000 0.929 12 A CB -1.033 17.967 19.000 -0.000 0.000 1.051 12 A HN 1.064 9.214 8.150 -0.000 0.000 0.521 13 Y N -2.762 117.538 120.300 -0.000 0.000 2.458 13 Y HA 0.406 4.956 4.550 -0.000 0.000 0.254 13 Y C 2.190 178.090 175.900 -0.000 0.000 1.120 13 Y CA 0.876 58.976 58.100 -0.000 0.000 1.282 13 Y CB -0.482 37.978 38.460 -0.000 0.000 1.109 13 Y HN 0.551 8.831 8.280 -0.000 0.000 0.526 14 L N 0.218 121.441 121.223 -0.000 0.000 2.270 14 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 14 L C 1.939 178.809 176.870 -0.000 0.000 1.104 14 L CA 2.181 57.021 54.840 -0.000 0.000 0.804 14 L CB -2.163 39.896 42.059 -0.000 0.000 0.937 14 L HN 0.785 9.015 8.230 -0.000 0.000 0.450 15 N N -0.266 118.434 118.700 -0.000 0.000 2.333 15 N HA 0.208 4.948 4.740 -0.000 0.000 0.178 15 N C 2.070 177.580 175.510 -0.000 0.000 1.018 15 N CA 2.003 55.053 53.050 -0.000 0.000 0.882 15 N CB -0.436 38.051 38.487 -0.000 0.000 0.984 15 N HN 0.905 9.285 8.380 -0.000 0.000 0.434 16 V N -0.445 119.469 119.914 -0.000 0.000 2.809 16 V HA 0.458 4.578 4.120 -0.000 0.000 0.256 16 V C 2.583 178.677 176.094 -0.000 0.000 1.080 16 V CA 2.174 64.474 62.300 -0.000 0.000 1.102 16 V CB -0.896 30.927 31.823 -0.000 0.000 0.705 16 V HN 0.670 8.860 8.190 -0.000 0.000 0.475 17 A N -0.229 122.591 122.820 -0.000 0.000 2.072 17 A HA 0.408 4.728 4.320 -0.000 0.000 0.216 17 A C 2.411 179.995 177.584 -0.000 0.000 1.156 17 A CA 1.452 53.489 52.037 -0.000 0.000 0.701 17 A CB -0.368 18.632 19.000 -0.000 0.000 0.816 17 A HN 1.092 9.242 8.150 -0.000 0.000 0.458 18 A N -1.023 121.797 122.820 -0.000 0.000 2.066 18 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 18 A C 2.276 179.860 177.584 -0.000 0.000 1.157 18 A CA 1.891 53.928 52.037 -0.000 0.000 0.670 18 A CB -0.881 18.119 19.000 -0.000 0.000 0.804 18 A HN 0.776 8.926 8.150 -0.000 0.000 0.453 19 Q N -0.499 119.301 119.800 -0.000 0.000 2.248 19 Q HA 0.150 4.490 4.340 -0.000 0.000 0.208 19 Q C 1.615 177.615 176.000 -0.000 0.000 0.984 19 Q CA 1.628 57.431 55.803 -0.000 0.000 0.875 19 Q CB -1.422 27.316 28.738 -0.000 0.000 0.910 19 Q HN 1.330 9.600 8.270 -0.000 0.000 0.433 20 A N 0.039 122.859 122.820 -0.000 0.000 2.993 20 A HA 0.513 4.833 4.320 -0.000 0.000 0.281 20 A C 0.486 178.070 177.584 -0.000 0.000 1.847 20 A CA 0.580 52.617 52.037 -0.000 0.000 1.470 20 A CB -1.481 17.518 19.000 -0.000 0.000 1.028 20 A HN 1.484 9.634 8.150 -0.000 0.000 0.604 21 I N 0.774 121.344 120.570 -0.000 0.000 2.621 21 I HA 0.744 4.914 4.170 -0.000 0.000 0.276 21 I C 0.472 176.589 176.117 -0.000 0.000 1.118 21 I CA -0.047 61.253 61.300 -0.000 0.000 1.159 21 I CB -0.433 37.567 38.000 -0.000 0.000 1.357 21 I HN 0.953 9.163 8.210 -0.000 0.000 0.513 34 V N 2.624 122.538 119.914 -0.000 0.000 3.164 34 V HA 0.785 4.905 4.120 -0.000 0.000 0.388 34 V C 1.564 177.658 176.094 -0.000 0.000 1.279 34 V CA 0.737 63.037 62.300 -0.000 0.000 1.426 34 V CB -0.494 31.329 31.823 -0.000 0.000 1.330 34 V HN 1.355 9.545 8.190 -0.000 0.000 0.511 35 L N -0.527 120.696 121.223 -0.000 0.000 2.529 35 L HA 0.192 4.532 4.340 -0.000 0.000 0.223 35 L C 2.201 179.071 176.870 -0.000 0.000 1.113 35 L CA 1.709 56.549 54.840 -0.000 0.000 0.861 35 L CB -2.143 39.916 42.059 -0.000 0.000 1.012 35 L HN 0.808 9.038 8.230 -0.000 0.000 0.461 36 N N -0.025 118.675 118.700 -0.000 0.000 2.503 36 N HA -0.248 4.492 4.740 -0.000 0.000 0.189 36 N C 2.188 177.698 175.510 -0.000 0.000 1.048 36 N CA 1.494 54.544 53.050 -0.000 0.000 0.905 36 N CB -0.706 37.781 38.487 -0.000 0.000 0.951 36 N HN 0.789 9.169 8.380 -0.000 0.000 0.446 37 R N -0.168 120.332 120.500 -0.000 0.000 2.073 37 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 37 R C 1.922 178.222 176.300 -0.000 0.000 1.120 37 R CA 1.438 57.538 56.100 -0.000 0.000 0.967 37 R CB -0.323 29.977 30.300 -0.000 0.000 0.862 37 R HN 0.513 8.783 8.270 -0.000 0.000 0.436 38 S N 0.994 116.694 115.700 -0.000 0.000 2.699 38 S HA 0.175 4.645 4.470 -0.000 0.000 0.251 38 S C -0.266 174.334 174.600 -0.000 0.000 1.179 38 S CA -0.206 57.994 58.200 -0.000 0.000 1.200 38 S CB 0.183 63.383 63.200 -0.000 0.000 0.848 38 S HN 0.297 8.607 8.310 -0.000 0.000 0.472 39 Q N -0.324 119.476 119.800 -0.000 0.000 2.391 39 Q HA 0.726 5.066 4.340 -0.000 0.000 0.279 39 Q C -0.890 175.110 176.000 -0.000 0.000 1.028 39 Q CA -0.491 55.312 55.803 -0.000 0.000 0.836 39 Q CB 2.241 30.979 28.738 -0.000 0.000 1.414 39 Q HN 0.435 8.705 8.270 -0.000 0.000 0.397 40 T N -1.379 113.175 114.554 -0.000 0.000 3.041 40 T HA 0.570 4.920 4.350 -0.000 0.000 0.321 40 T C -0.576 174.124 174.700 -0.000 0.000 1.184 40 T CA -0.040 62.060 62.100 -0.000 0.000 1.050 40 T CB 0.951 69.819 68.868 -0.000 0.000 1.159 40 T HN 0.564 8.804 8.240 -0.000 0.000 0.469 41 D N 0.887 121.287 120.400 -0.000 0.000 2.738 41 D HA 0.675 5.315 4.640 -0.000 0.000 0.246 41 D C 0.728 177.028 176.300 -0.000 0.000 1.270 41 D CA 0.447 54.447 54.000 -0.000 0.000 0.833 41 D CB 0.071 40.871 40.800 -0.000 0.000 1.040 41 D HN 1.081 9.451 8.370 -0.000 0.000 0.487 42 A N -1.019 121.801 122.820 -0.000 0.000 2.242 42 A HA 0.964 5.284 4.320 -0.000 0.000 0.304 42 A C -0.124 177.460 177.584 -0.000 0.000 1.100 42 A CA -0.073 51.964 52.037 -0.000 0.000 0.860 42 A CB 0.874 19.874 19.000 -0.000 0.000 1.168 42 A HN 1.448 9.598 8.150 -0.000 0.000 0.503 43 F N -1.966 117.984 119.950 -0.000 0.000 2.605 43 F HA 0.554 5.081 4.527 -0.000 0.000 0.320 43 F C -0.550 175.250 175.800 -0.000 0.000 1.159 43 F CA -0.600 57.400 58.000 -0.000 0.000 0.999 43 F CB 0.075 39.075 39.000 -0.000 0.000 1.258 43 F HN 1.560 9.860 8.300 -0.000 0.000 0.464 44 Y N 2.001 122.301 120.300 -0.000 0.000 2.751 44 Y HA 0.748 5.298 4.550 -0.000 0.000 0.333 44 Y C 0.188 176.088 175.900 -0.000 0.000 1.122 44 Y CA -0.483 57.617 58.100 -0.000 0.000 1.367 44 Y CB 0.303 38.763 38.460 -0.000 0.000 1.242 44 Y HN 1.941 10.221 8.280 -0.000 0.000 0.505 45 T N 0.000 114.554 114.554 -0.000 0.000 3.816 45 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 45 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 45 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 45 T HN 0.000 8.240 8.240 -0.000 0.000 0.658