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 3aha_1_E DATA FIRST_RESID 35 DATA SEQUENCE SDIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARI 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.601 174.600 0.001 0.000 1.055 35 S CA 0.000 58.201 58.200 0.001 0.000 1.107 35 S CB 0.000 63.200 63.200 0.001 0.000 0.593 36 D N 1.937 122.338 120.400 0.001 0.000 2.178 36 D HA 0.124 4.764 4.640 -0.000 0.000 0.202 36 D C 1.766 178.066 176.300 0.002 0.000 0.974 36 D CA 1.063 55.063 54.000 0.001 0.000 0.841 36 D CB -0.168 40.633 40.800 0.001 0.000 0.953 36 D HN 0.522 nan 8.370 nan 0.000 0.478 37 I N 0.255 120.826 120.570 0.001 0.000 2.202 37 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 37 I C 2.332 178.450 176.117 0.002 0.000 1.091 37 I CA 0.580 61.881 61.300 0.002 0.000 1.368 37 I CB -0.097 37.904 38.000 0.001 0.000 1.058 37 I HN -0.119 nan 8.210 nan 0.000 0.410 38 V N 0.565 120.480 119.914 0.002 0.000 2.407 38 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 38 V C 2.448 178.543 176.094 0.002 0.000 1.055 38 V CA 1.947 64.248 62.300 0.002 0.000 1.049 38 V CB -0.703 31.122 31.823 0.002 0.000 0.662 38 V HN 0.449 nan 8.190 nan 0.000 0.455 39 Q N 0.545 120.346 119.800 0.002 0.000 2.084 39 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 39 Q C 2.167 178.169 176.000 0.003 0.000 0.978 39 Q CA 2.248 58.053 55.803 0.002 0.000 0.844 39 Q CB -0.481 28.258 28.738 0.002 0.000 0.898 39 Q HN 0.643 nan 8.270 nan 0.000 0.426 40 Q N -0.134 119.668 119.800 0.003 0.000 2.119 40 Q HA -0.137 4.202 4.340 -0.000 0.000 0.201 40 Q C 1.955 177.957 176.000 0.004 0.000 0.972 40 Q CA 1.900 57.705 55.803 0.003 0.000 0.847 40 Q CB -0.075 28.664 28.738 0.003 0.000 0.903 40 Q HN 0.594 nan 8.270 nan 0.000 0.433 41 Q N -0.323 119.479 119.800 0.003 0.000 2.124 41 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 41 Q C 1.926 177.929 176.000 0.005 0.000 0.977 41 Q CA 1.168 56.974 55.803 0.004 0.000 0.850 41 Q CB -0.288 28.452 28.738 0.003 0.000 0.901 41 Q HN 0.482 nan 8.270 nan 0.000 0.429 42 N N 1.026 119.729 118.700 0.005 0.000 2.069 42 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 42 N C 1.394 176.908 175.510 0.007 0.000 1.031 42 N CA 1.200 54.254 53.050 0.006 0.000 0.852 42 N CB -0.037 38.453 38.487 0.005 0.000 1.018 42 N HN 0.215 nan 8.380 nan 0.000 0.423 43 N N 1.199 119.902 118.700 0.006 0.000 2.061 43 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 43 N C 1.948 177.463 175.510 0.008 0.000 1.030 43 N CA 0.826 53.880 53.050 0.007 0.000 0.856 43 N CB -0.591 37.899 38.487 0.005 0.000 1.023 43 N HN 0.342 nan 8.380 nan 0.000 0.424 44 L N 0.002 121.230 121.223 0.007 0.000 2.109 44 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 44 L C 2.224 179.100 176.870 0.009 0.000 1.086 44 L CA 0.454 55.299 54.840 0.008 0.000 0.760 44 L CB -0.389 41.673 42.059 0.006 0.000 0.910 44 L HN 0.142 nan 8.230 nan 0.000 0.437 45 L N 0.155 121.383 121.223 0.009 0.000 2.046 45 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 45 L C 2.693 179.573 176.870 0.016 0.000 1.077 45 L CA 1.678 56.524 54.840 0.010 0.000 0.747 45 L CB -0.544 41.520 42.059 0.008 0.000 0.896 45 L HN 0.074 nan 8.230 nan 0.000 0.432 46 R N -0.563 119.947 120.500 0.018 0.000 2.081 46 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 46 R C 2.258 178.576 176.300 0.030 0.000 1.131 46 R CA 1.264 57.379 56.100 0.025 0.000 0.960 46 R CB -0.639 29.672 30.300 0.019 0.000 0.856 46 R HN 0.539 nan 8.270 nan 0.000 0.436 47 A N 1.320 124.154 122.820 0.022 0.000 1.877 47 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 47 A C 2.153 179.753 177.584 0.026 0.000 1.186 47 A CA 1.330 53.381 52.037 0.023 0.000 0.620 47 A CB -0.526 18.483 19.000 0.015 0.000 0.822 47 A HN 0.187 nan 8.150 nan 0.000 0.443 48 I N -0.412 120.169 120.570 0.019 0.000 2.208 48 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 48 I C 2.525 178.651 176.117 0.015 0.000 1.097 48 I CA 1.767 63.075 61.300 0.013 0.000 1.363 48 I CB -0.428 37.575 38.000 0.006 0.000 1.051 48 I HN 0.439 nan 8.210 nan 0.000 0.413 49 E N 0.781 120.996 120.200 0.025 0.000 2.077 49 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 49 E C 2.360 179.027 176.600 0.112 0.000 0.989 49 E CA 1.292 57.712 56.400 0.032 0.000 0.800 49 E CB -0.214 29.519 29.700 0.054 0.000 0.746 49 E HN 0.526 nan 8.360 nan 0.000 0.452 50 A N 1.175 124.078 122.820 0.139 0.000 1.898 50 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 50 A C 2.059 179.719 177.584 0.127 0.000 1.181 50 A CA 1.349 53.489 52.037 0.171 0.000 0.620 50 A CB -0.436 18.612 19.000 0.079 0.000 0.819 50 A HN 0.167 nan 8.150 nan 0.000 0.442 51 Q N -1.286 118.555 119.800 0.069 0.000 2.135 51 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 51 Q C 2.307 178.330 176.000 0.038 0.000 0.981 51 Q CA 1.730 57.560 55.803 0.046 0.000 0.856 51 Q CB -0.150 28.604 28.738 0.027 0.000 0.902 51 Q HN 0.746 nan 8.270 nan 0.000 0.425 52 Q N -0.039 119.767 119.800 0.010 0.000 2.119 52 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 52 Q C 1.687 177.656 176.000 -0.052 0.000 0.972 52 Q CA 1.592 57.370 55.803 -0.043 0.000 0.847 52 Q CB -0.162 28.517 28.738 -0.098 0.000 0.903 52 Q HN 0.482 nan 8.270 nan 0.000 0.433 53 H N -0.490 118.583 119.070 0.004 0.000 2.319 53 H HA -0.141 4.416 4.556 0.002 0.000 0.299 53 H C 1.925 177.255 175.328 0.003 0.000 1.092 53 H CA 1.734 57.782 56.048 -0.000 0.000 1.302 53 H CB -0.281 29.476 29.762 -0.008 0.000 1.373 53 H HN 0.281 nan 8.280 nan 0.000 0.497 54 L N 0.947 122.253 121.223 0.138 0.000 2.046 54 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 54 L C 2.381 179.290 176.870 0.065 0.000 1.077 54 L CA 1.088 55.976 54.840 0.080 0.000 0.747 54 L CB -0.929 41.165 42.059 0.059 0.000 0.896 54 L HN 0.165 nan 8.230 nan 0.000 0.432 55 L N -0.503 120.751 121.223 0.051 0.000 2.013 55 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 55 L C 2.506 179.409 176.870 0.055 0.000 1.073 55 L CA 1.893 56.758 54.840 0.042 0.000 0.753 55 L CB -1.150 40.922 42.059 0.022 0.000 0.890 55 L HN 0.454 nan 8.230 nan 0.000 0.432 56 Q N -0.390 119.440 119.800 0.051 0.000 2.170 56 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 56 Q C 2.352 178.422 176.000 0.116 0.000 0.976 56 Q CA 1.185 57.029 55.803 0.069 0.000 0.858 56 Q CB -0.305 28.458 28.738 0.042 0.000 0.907 56 Q HN 0.542 nan 8.270 nan 0.000 0.433 57 L N 0.546 121.830 121.223 0.102 0.000 2.046 57 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 57 L C 2.631 179.610 176.870 0.181 0.000 1.077 57 L CA 1.795 56.703 54.840 0.114 0.000 0.747 57 L CB -0.929 41.161 42.059 0.051 0.000 0.896 57 L HN 0.332 nan 8.230 nan 0.000 0.432 58 T N -3.449 111.181 114.554 0.127 0.000 2.821 58 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 58 T C 1.812 176.584 174.700 0.121 0.000 1.046 58 T CA 1.092 63.263 62.100 0.118 0.000 1.139 58 T CB -0.660 68.252 68.868 0.073 0.000 0.871 58 T HN 0.076 nan 8.240 nan 0.000 0.454 59 V N 0.032 120.016 119.914 0.117 0.000 2.295 59 V HA -0.104 4.015 4.120 -0.000 0.000 0.246 59 V C 2.224 178.391 176.094 0.122 0.000 1.049 59 V CA 1.856 64.212 62.300 0.094 0.000 1.024 59 V CB -1.004 30.867 31.823 0.080 0.000 0.648 59 V HN 0.715 nan 8.190 nan 0.000 0.447 60 W N 1.276 122.581 121.300 0.008 0.000 2.335 60 W HA -0.156 4.503 4.660 -0.002 0.000 0.311 60 W C 2.359 178.882 176.519 0.007 0.000 1.213 60 W CA 2.205 59.555 57.345 0.008 0.000 1.274 60 W CB -0.745 28.722 29.460 0.012 0.000 1.148 60 W HN 0.249 nan 8.180 nan 0.000 0.498 61 G N 0.616 109.605 108.800 0.315 0.000 2.446 61 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.217 61 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.217 61 G C 1.469 176.328 174.900 -0.068 0.000 1.168 61 G CA 1.552 46.734 45.100 0.137 0.000 0.771 61 G HN 0.370 nan 8.290 nan 0.000 0.551 62 I N 0.390 120.944 120.570 -0.026 0.000 2.226 62 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 62 I C 2.806 178.854 176.117 -0.116 0.000 1.100 62 I CA 1.329 62.597 61.300 -0.053 0.000 1.374 62 I CB -0.151 37.839 38.000 -0.018 0.000 1.057 62 I HN 0.108 nan 8.210 nan 0.000 0.413 63 K N 0.152 120.456 120.400 -0.161 0.000 2.097 63 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 63 K C 2.232 178.659 176.600 -0.288 0.000 1.049 63 K CA 1.058 57.223 56.287 -0.204 0.000 0.933 63 K CB -0.096 32.282 32.500 -0.204 0.000 0.717 63 K HN 0.323 nan 8.250 nan 0.000 0.442 64 Q N 0.631 120.160 119.800 -0.453 0.000 2.046 64 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 64 Q C 2.270 178.120 176.000 -0.251 0.000 0.975 64 Q CA 1.210 56.730 55.803 -0.473 0.000 0.836 64 Q CB -0.137 28.151 28.738 -0.750 0.000 0.896 64 Q HN 0.363 nan 8.270 nan 0.000 0.428 65 L N 0.676 121.784 121.223 -0.191 0.000 2.056 65 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 65 L C 2.715 179.532 176.870 -0.089 0.000 1.078 65 L CA 1.027 55.803 54.840 -0.107 0.000 0.749 65 L CB -0.524 41.492 42.059 -0.071 0.000 0.901 65 L HN 0.252 nan 8.230 nan 0.000 0.433 66 Q N 0.591 120.334 119.800 -0.096 0.000 2.050 66 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 66 Q C 2.277 178.233 176.000 -0.073 0.000 0.980 66 Q CA 2.042 57.801 55.803 -0.073 0.000 0.840 66 Q CB -0.079 28.617 28.738 -0.070 0.000 0.898 66 Q HN 0.502 nan 8.270 nan 0.000 0.424 67 A N 1.221 123.983 122.820 -0.097 0.000 1.940 67 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 67 A C 2.077 179.621 177.584 -0.067 0.000 1.176 67 A CA 1.259 53.245 52.037 -0.085 0.000 0.631 67 A CB -0.391 18.543 19.000 -0.109 0.000 0.814 67 A HN 0.249 nan 8.150 nan 0.000 0.446 68 R N -0.635 119.821 120.500 -0.072 0.000 2.090 68 R HA 0.060 4.400 4.340 -0.000 0.000 0.228 68 R C 0.745 177.022 176.300 -0.039 0.000 1.110 68 R CA 0.485 56.553 56.100 -0.052 0.000 0.973 68 R CB -0.538 29.730 30.300 -0.052 0.000 0.869 68 R HN 0.402 nan 8.270 nan 0.000 0.440 69 I N 0.000 120.546 120.570 -0.040 0.000 0.000 69 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 69 I CA 0.000 61.282 61.300 -0.030 0.000 0.000 69 I CB 0.000 37.983 38.000 -0.028 0.000 0.000 69 I HN 0.000 nan 8.210 nan 0.000 0.000