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 1ty4_1_C DATA FIRST_RESID 48 DATA SEQUENCE SSIGYEIGSK LAAXCDDFDA QXXSYSAHA 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 48 S HA 0.000 nan 4.470 nan 0.000 0.327 48 S C 0.000 174.668 174.600 0.113 0.000 1.055 48 S CA 0.000 58.248 58.200 0.080 0.000 1.107 48 S CB 0.000 63.264 63.200 0.107 0.000 0.593 49 S N -0.061 115.771 115.700 0.219 0.000 2.156 49 S HA -0.250 4.220 4.470 -0.000 0.000 0.234 49 S C 1.060 175.795 174.600 0.224 0.000 1.141 49 S CA 2.089 60.437 58.200 0.246 0.000 1.592 49 S CB -2.252 60.998 63.200 0.083 0.000 2.054 49 S HN 1.394 nan 8.310 nan 0.000 0.586 50 I N 2.715 123.363 120.570 0.129 0.000 2.315 50 I HA 0.204 4.374 4.170 -0.000 0.000 0.248 50 I C 2.414 178.564 176.117 0.055 0.000 1.117 50 I CA 2.188 63.533 61.300 0.076 0.000 1.404 50 I CB -1.030 36.995 38.000 0.040 0.000 1.071 50 I HN 0.563 nan 8.210 nan 0.000 0.419 51 G N -0.710 108.101 108.800 0.018 0.000 2.422 51 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 51 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 51 G C 1.488 176.313 174.900 -0.124 0.000 1.146 51 G CA 0.972 46.013 45.100 -0.100 0.000 0.769 51 G HN 0.450 nan 8.290 nan 0.000 0.547 52 Y N 1.278 121.578 120.300 -0.000 0.000 2.200 52 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 52 Y C 2.878 178.778 175.900 0.001 0.000 1.137 52 Y CA 1.616 59.716 58.100 0.000 0.000 1.163 52 Y CB -0.150 38.311 38.460 0.001 0.000 0.988 52 Y HN 0.506 nan 8.280 nan 0.000 0.518 53 E N 0.167 120.462 120.200 0.157 0.000 2.158 53 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 53 E C 1.907 178.536 176.600 0.049 0.000 0.982 53 E CA 1.250 57.702 56.400 0.088 0.000 0.823 53 E CB -0.569 29.172 29.700 0.069 0.000 0.766 53 E HN 0.482 nan 8.360 nan 0.000 0.468 54 I N 1.752 122.340 120.570 0.031 0.000 2.226 54 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 54 I C 2.582 178.700 176.117 0.001 0.000 1.100 54 I CA 1.286 62.591 61.300 0.008 0.000 1.374 54 I CB -0.482 37.514 38.000 -0.008 0.000 1.057 54 I HN 0.342 nan 8.210 nan 0.000 0.413 55 G N -0.203 108.593 108.800 -0.007 0.000 2.422 55 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 55 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 55 G C 1.750 176.658 174.900 0.012 0.000 1.146 55 G CA 0.871 45.963 45.100 -0.014 0.000 0.769 55 G HN 0.345 nan 8.290 nan 0.000 0.547 56 S N 0.433 116.154 115.700 0.035 0.000 2.382 56 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 56 S C 2.262 176.878 174.600 0.027 0.000 1.027 56 S CA 1.389 59.612 58.200 0.039 0.000 0.991 56 S CB -0.139 63.091 63.200 0.050 0.000 0.823 56 S HN 0.461 nan 8.310 nan 0.000 0.469 57 K N 0.897 121.311 120.400 0.023 0.000 2.062 57 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 57 K C 2.085 178.694 176.600 0.016 0.000 1.051 57 K CA 0.692 56.991 56.287 0.019 0.000 0.941 57 K CB -0.304 32.206 32.500 0.017 0.000 0.719 57 K HN 0.250 nan 8.250 nan 0.000 0.440 58 L N 0.799 122.027 121.223 0.007 0.000 2.046 58 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 58 L C 2.480 179.354 176.870 0.006 0.000 1.077 58 L CA 1.210 56.050 54.840 -0.000 0.000 0.747 58 L CB -0.431 41.620 42.059 -0.014 0.000 0.896 58 L HN 0.226 nan 8.230 nan 0.000 0.432 59 A N -0.142 122.684 122.820 0.011 0.000 1.902 59 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 59 A C 1.533 179.134 177.584 0.028 0.000 1.181 59 A CA 1.133 53.181 52.037 0.018 0.000 0.623 59 A CB -0.634 18.378 19.000 0.020 0.000 0.818 59 A HN 0.442 nan 8.150 nan 0.000 0.443 63 D N 1.989 122.439 120.400 0.083 0.000 2.178 63 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 63 D C 1.266 177.619 176.300 0.087 0.000 0.974 63 D CA 1.505 55.551 54.000 0.077 0.000 0.841 63 D CB -0.254 40.576 40.800 0.050 0.000 0.953 63 D HN 0.526 nan 8.370 nan 0.000 0.478 64 D N -0.261 120.195 120.400 0.093 0.000 2.117 64 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 64 D C 1.778 178.141 176.300 0.105 0.000 0.982 64 D CA 0.390 54.438 54.000 0.080 0.000 0.828 64 D CB -0.434 40.412 40.800 0.076 0.000 0.967 64 D HN 0.180 nan 8.370 nan 0.000 0.464 65 F N 1.243 121.206 119.950 0.021 0.000 2.134 65 F HA -0.169 4.358 4.527 0.000 0.000 0.299 65 F C 2.031 177.853 175.800 0.036 0.000 1.097 65 F CA 1.417 59.434 58.000 0.029 0.000 1.264 65 F CB 0.001 39.015 39.000 0.023 0.000 1.001 65 F HN -0.168 nan 8.300 nan 0.000 0.479 66 D N -0.057 120.490 120.400 0.244 0.000 2.097 66 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 66 D C 2.269 178.602 176.300 0.056 0.000 0.989 66 D CA 1.489 55.582 54.000 0.154 0.000 0.827 66 D CB -0.324 40.551 40.800 0.125 0.000 0.966 66 D HN 0.277 nan 8.370 nan 0.000 0.456 67 A N 0.189 123.029 122.820 0.034 0.000 1.892 67 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 67 A C 1.567 179.127 177.584 -0.041 0.000 1.188 67 A CA 1.600 53.636 52.037 -0.001 0.000 0.631 67 A CB -0.914 18.084 19.000 -0.002 0.000 0.822 67 A HN 0.521 nan 8.150 nan 0.000 0.447 72 Y N 1.845 122.126 120.300 -0.033 0.000 2.482 72 Y HA 0.463 5.013 4.550 -0.000 0.000 0.270 72 Y C 2.253 178.144 175.900 -0.016 0.000 1.152 72 Y CA 0.579 58.663 58.100 -0.026 0.000 1.292 72 Y CB 0.585 39.029 38.460 -0.027 0.000 1.070 72 Y HN 0.466 nan 8.280 nan 0.000 0.528 73 S N 0.521 116.281 115.700 0.100 0.000 2.743 73 S HA 0.363 4.833 4.470 -0.000 0.000 0.230 73 S C 0.589 175.203 174.600 0.022 0.000 0.950 73 S CA -0.014 58.222 58.200 0.059 0.000 0.976 73 S CB -0.566 62.663 63.200 0.047 0.000 0.779 73 S HN 0.244 nan 8.310 nan 0.000 0.487 74 A N 0.570 123.393 122.820 0.004 0.000 2.938 74 A HA 0.700 5.020 4.320 -0.000 0.000 0.344 74 A C 0.173 177.747 177.584 -0.018 0.000 1.142 74 A CA 0.054 52.076 52.037 -0.024 0.000 0.841 74 A CB -0.306 18.654 19.000 -0.066 0.000 1.083 74 A HN 0.756 nan 8.150 nan 0.000 0.479 75 H N 0.073 119.144 119.070 0.001 0.000 5.185 75 H HA 0.922 5.478 4.556 -0.000 0.000 0.179 75 H C 1.128 176.458 175.328 0.003 0.000 1.316 75 H CA 0.790 56.842 56.048 0.006 0.000 0.320 75 H CB -0.725 29.051 29.762 0.023 0.000 1.613 75 H HN 2.387 nan 8.280 nan 0.000 0.308 76 A N 0.000 122.825 122.820 0.008 0.000 0.000 76 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 76 A CA 0.000 52.040 52.037 0.005 0.000 0.000 76 A CB 0.000 19.002 19.000 0.004 0.000 0.000 76 A HN 0.000 nan 8.150 nan 0.000 0.000