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_C 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 58.200 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 1.834 122.235 120.400 0.001 0.000 2.183 36 D HA 0.170 4.833 4.640 0.038 0.000 0.203 36 D C 1.778 178.079 176.300 0.001 0.000 0.969 36 D CA 1.056 55.056 54.000 0.001 0.000 0.842 36 D CB -0.148 40.653 40.800 0.001 0.000 0.957 36 D HN 0.542 nan 8.370 nan 0.000 0.484 37 I N 0.187 120.758 120.570 0.001 0.000 2.202 37 I HA -0.212 3.981 4.170 0.038 0.000 0.242 37 I C 2.356 178.474 176.117 0.001 0.000 1.091 37 I CA 0.531 61.831 61.300 0.001 0.000 1.368 37 I CB -0.096 37.904 38.000 0.001 0.000 1.058 37 I HN -0.125 nan 8.210 nan 0.000 0.410 38 V N 0.611 120.526 119.914 0.001 0.000 2.332 38 V HA -0.328 3.815 4.120 0.038 0.000 0.248 38 V C 2.483 178.578 176.094 0.002 0.000 1.055 38 V CA 2.131 64.431 62.300 0.001 0.000 1.038 38 V CB -0.736 31.088 31.823 0.001 0.000 0.651 38 V HN 0.454 nan 8.190 nan 0.000 0.450 39 Q N 0.442 120.243 119.800 0.002 0.000 2.096 39 Q HA -0.276 4.086 4.340 0.038 0.000 0.204 39 Q C 2.171 178.173 176.000 0.002 0.000 0.982 39 Q CA 2.354 58.158 55.803 0.002 0.000 0.850 39 Q CB -0.518 28.221 28.738 0.002 0.000 0.901 39 Q HN 0.653 nan 8.270 nan 0.000 0.422 40 Q N -0.223 119.578 119.800 0.002 0.000 2.167 40 Q HA -0.132 4.231 4.340 0.038 0.000 0.202 40 Q C 1.947 177.948 176.000 0.002 0.000 0.970 40 Q CA 1.826 57.630 55.803 0.002 0.000 0.855 40 Q CB -0.060 28.680 28.738 0.002 0.000 0.911 40 Q HN 0.587 nan 8.270 nan 0.000 0.438 41 Q N -0.478 119.323 119.800 0.002 0.000 2.124 41 Q HA -0.160 4.203 4.340 0.038 0.000 0.202 41 Q C 1.799 177.800 176.000 0.003 0.000 0.977 41 Q CA 1.338 57.142 55.803 0.002 0.000 0.850 41 Q CB -0.175 28.564 28.738 0.002 0.000 0.901 41 Q HN 0.398 nan 8.270 nan 0.000 0.429 42 N N 0.868 119.570 118.700 0.003 0.000 2.120 42 N HA -0.139 4.623 4.740 0.038 0.000 0.188 42 N C 1.398 176.911 175.510 0.005 0.000 1.024 42 N CA 1.067 54.120 53.050 0.004 0.000 0.852 42 N CB -0.060 38.429 38.487 0.004 0.000 1.003 42 N HN 0.160 nan 8.380 nan 0.000 0.424 43 N N 0.341 119.044 118.700 0.005 0.000 2.069 43 N HA -0.106 4.656 4.740 0.038 0.000 0.191 43 N C 1.666 177.180 175.510 0.006 0.000 1.031 43 N CA 0.927 53.980 53.050 0.005 0.000 0.852 43 N CB -0.467 38.023 38.487 0.004 0.000 1.018 43 N HN 0.324 nan 8.380 nan 0.000 0.423 44 L N 0.085 121.311 121.223 0.005 0.000 2.093 44 L HA -0.085 4.278 4.340 0.038 0.000 0.208 44 L C 2.228 179.101 176.870 0.005 0.000 1.085 44 L CA 0.416 55.259 54.840 0.005 0.000 0.755 44 L CB -0.412 41.649 42.059 0.003 0.000 0.904 44 L HN 0.139 nan 8.230 nan 0.000 0.435 45 L N 0.320 121.546 121.223 0.005 0.000 2.017 45 L HA -0.190 4.173 4.340 0.038 0.000 0.208 45 L C 2.712 179.586 176.870 0.008 0.000 1.073 45 L CA 1.753 56.595 54.840 0.004 0.000 0.745 45 L CB -0.550 41.511 42.059 0.004 0.000 0.894 45 L HN 0.078 nan 8.230 nan 0.000 0.432 46 R N -0.554 119.953 120.500 0.012 0.000 2.096 46 R HA -0.119 4.244 4.340 0.038 0.000 0.235 46 R C 2.264 178.578 176.300 0.022 0.000 1.127 46 R CA 1.302 57.414 56.100 0.019 0.000 0.968 46 R CB -0.669 29.641 30.300 0.017 0.000 0.861 46 R HN 0.554 nan 8.270 nan 0.000 0.440 47 A N 1.264 124.094 122.820 0.016 0.000 1.877 47 A HA -0.160 4.183 4.320 0.038 0.000 0.216 47 A C 2.154 179.748 177.584 0.016 0.000 1.186 47 A CA 1.303 53.350 52.037 0.017 0.000 0.620 47 A CB -0.523 18.484 19.000 0.011 0.000 0.822 47 A HN 0.194 nan 8.150 nan 0.000 0.443 48 I N -0.365 120.210 120.570 0.009 0.000 2.264 48 I HA -0.296 3.897 4.170 0.038 0.000 0.248 48 I C 2.503 178.616 176.117 -0.006 0.000 1.111 48 I CA 1.738 63.038 61.300 0.000 0.000 1.382 48 I CB -0.436 37.561 38.000 -0.004 0.000 1.060 48 I HN 0.452 nan 8.210 nan 0.000 0.418 49 E N 0.821 121.023 120.200 0.003 0.000 2.051 49 E HA -0.217 4.156 4.350 0.038 0.000 0.192 49 E C 2.366 178.994 176.600 0.047 0.000 0.991 49 E CA 1.347 57.746 56.400 -0.002 0.000 0.799 49 E CB -0.221 29.497 29.700 0.031 0.000 0.748 49 E HN 0.530 nan 8.360 nan 0.000 0.449 50 A N 1.061 123.935 122.820 0.090 0.000 1.902 50 A HA -0.280 4.063 4.320 0.038 0.000 0.217 50 A C 2.146 179.785 177.584 0.092 0.000 1.181 50 A CA 1.749 53.863 52.037 0.129 0.000 0.623 50 A CB -0.559 18.485 19.000 0.073 0.000 0.818 50 A HN 0.165 nan 8.150 nan 0.000 0.443 51 Q N -0.885 118.940 119.800 0.042 0.000 2.112 51 Q HA -0.283 4.080 4.340 0.038 0.000 0.206 51 Q C 2.201 178.208 176.000 0.012 0.000 0.987 51 Q CA 2.295 58.113 55.803 0.025 0.000 0.858 51 Q CB -0.254 28.491 28.738 0.011 0.000 0.905 51 Q HN 0.662 nan 8.270 nan 0.000 0.420 52 Q N -0.876 118.906 119.800 -0.030 0.000 2.079 52 Q HA -0.182 4.180 4.340 0.038 0.000 0.200 52 Q C 1.712 177.655 176.000 -0.096 0.000 0.974 52 Q CA 1.870 57.620 55.803 -0.089 0.000 0.840 52 Q CB -0.275 28.367 28.738 -0.161 0.000 0.898 52 Q HN 0.611 nan 8.270 nan 0.000 0.430 53 H N -0.282 118.789 119.070 0.001 0.000 2.353 53 H HA -0.096 4.457 4.556 -0.005 0.000 0.300 53 H C 2.060 177.388 175.328 -0.001 0.000 1.090 53 H CA 1.653 57.698 56.048 -0.004 0.000 1.327 53 H CB -0.144 29.610 29.762 -0.013 0.000 1.383 53 H HN 0.273 nan 8.280 nan 0.000 0.508 54 L N 0.219 121.512 121.223 0.116 0.000 2.046 54 L HA -0.180 4.183 4.340 0.038 0.000 0.208 54 L C 2.730 179.635 176.870 0.058 0.000 1.077 54 L CA 0.698 55.580 54.840 0.070 0.000 0.747 54 L CB -0.439 41.651 42.059 0.052 0.000 0.896 54 L HN 0.145 nan 8.230 nan 0.000 0.432 55 L N -0.786 120.463 121.223 0.043 0.000 2.046 55 L HA -0.267 4.096 4.340 0.038 0.000 0.208 55 L C 2.726 179.627 176.870 0.053 0.000 1.077 55 L CA 1.407 56.270 54.840 0.037 0.000 0.747 55 L CB -0.464 41.605 42.059 0.017 0.000 0.896 55 L HN 0.332 nan 8.230 nan 0.000 0.432 56 Q N -0.312 119.518 119.800 0.050 0.000 2.124 56 Q HA -0.212 4.151 4.340 0.038 0.000 0.202 56 Q C 2.343 178.415 176.000 0.120 0.000 0.977 56 Q CA 1.325 57.172 55.803 0.074 0.000 0.850 56 Q CB -0.187 28.585 28.738 0.056 0.000 0.901 56 Q HN 0.504 nan 8.270 nan 0.000 0.429 57 L N 0.297 121.581 121.223 0.102 0.000 2.046 57 L HA -0.191 4.171 4.340 0.038 0.000 0.208 57 L C 2.755 179.737 176.870 0.186 0.000 1.077 57 L CA 1.639 56.547 54.840 0.114 0.000 0.747 57 L CB -0.840 41.247 42.059 0.046 0.000 0.896 57 L HN 0.417 nan 8.230 nan 0.000 0.432 58 T N -3.636 110.996 114.554 0.130 0.000 2.821 58 T HA -0.105 4.268 4.350 0.038 0.000 0.267 58 T C 1.815 176.590 174.700 0.124 0.000 1.046 58 T CA 1.057 63.228 62.100 0.119 0.000 1.139 58 T CB -0.668 68.245 68.868 0.074 0.000 0.871 58 T HN 0.073 nan 8.240 nan 0.000 0.454 59 V N 0.048 120.034 119.914 0.120 0.000 2.343 59 V HA -0.101 4.042 4.120 0.038 0.000 0.247 59 V C 2.218 178.388 176.094 0.126 0.000 1.051 59 V CA 1.787 64.146 62.300 0.097 0.000 1.036 59 V CB -0.973 30.900 31.823 0.082 0.000 0.654 59 V HN 0.707 nan 8.190 nan 0.000 0.451 60 W N 1.287 122.593 121.300 0.010 0.000 2.335 60 W HA -0.162 4.523 4.660 0.043 0.000 0.311 60 W C 2.345 178.868 176.519 0.008 0.000 1.213 60 W CA 2.196 59.547 57.345 0.010 0.000 1.274 60 W CB -0.724 28.744 29.460 0.013 0.000 1.148 60 W HN 0.246 nan 8.180 nan 0.000 0.498 61 G N 0.519 109.492 108.800 0.289 0.000 2.421 61 G HA2 -0.291 3.691 3.960 0.038 0.000 0.216 61 G HA3 -0.291 3.691 3.960 0.038 0.000 0.216 61 G C 1.482 176.332 174.900 -0.082 0.000 1.171 61 G CA 1.476 46.638 45.100 0.104 0.000 0.775 61 G HN 0.363 nan 8.290 nan 0.000 0.543 62 I N 0.445 120.996 120.570 -0.032 0.000 2.179 62 I HA -0.178 4.014 4.170 0.038 0.000 0.242 62 I C 2.831 178.879 176.117 -0.114 0.000 1.088 62 I CA 1.345 62.613 61.300 -0.054 0.000 1.357 62 I CB -0.160 37.830 38.000 -0.017 0.000 1.051 62 I HN 0.113 nan 8.210 nan 0.000 0.409 63 K N 0.231 120.540 120.400 -0.152 0.000 2.063 63 K HA -0.216 4.127 4.320 0.038 0.000 0.208 63 K C 2.199 178.635 176.600 -0.274 0.000 1.048 63 K CA 1.179 57.351 56.287 -0.192 0.000 0.928 63 K CB -0.180 32.203 32.500 -0.194 0.000 0.713 63 K HN 0.329 nan 8.250 nan 0.000 0.442 64 Q N 0.623 120.156 119.800 -0.445 0.000 2.124 64 Q HA -0.104 4.259 4.340 0.038 0.000 0.202 64 Q C 2.219 178.071 176.000 -0.247 0.000 0.977 64 Q CA 1.263 56.790 55.803 -0.459 0.000 0.850 64 Q CB -0.126 28.157 28.738 -0.759 0.000 0.901 64 Q HN 0.398 nan 8.270 nan 0.000 0.429 65 L N 0.480 121.593 121.223 -0.185 0.000 2.179 65 L HA -0.116 4.247 4.340 0.038 0.000 0.208 65 L C 2.648 179.465 176.870 -0.087 0.000 1.096 65 L CA 0.644 55.419 54.840 -0.107 0.000 0.779 65 L CB -0.436 41.580 42.059 -0.072 0.000 0.922 65 L HN 0.210 nan 8.230 nan 0.000 0.443 66 Q N 0.999 120.743 119.800 -0.093 0.000 2.096 66 Q HA -0.239 4.123 4.340 0.038 0.000 0.204 66 Q C 2.218 178.181 176.000 -0.062 0.000 0.982 66 Q CA 2.130 57.892 55.803 -0.068 0.000 0.850 66 Q CB -0.086 28.612 28.738 -0.067 0.000 0.901 66 Q HN 0.474 nan 8.270 nan 0.000 0.422 67 A N 1.113 123.888 122.820 -0.076 0.000 1.873 67 A HA -0.260 4.083 4.320 0.038 0.000 0.218 67 A C 2.233 179.787 177.584 -0.049 0.000 1.193 67 A CA 2.061 54.061 52.037 -0.062 0.000 0.629 67 A CB -0.582 18.374 19.000 -0.073 0.000 0.826 67 A HN 0.436 nan 8.150 nan 0.000 0.447 68 R N -0.562 119.906 120.500 -0.053 0.000 2.066 68 R HA 0.136 4.498 4.340 0.038 0.000 0.232 68 R C 0.898 177.179 176.300 -0.032 0.000 1.131 68 R CA 0.890 56.966 56.100 -0.040 0.000 0.955 68 R CB -0.466 29.809 30.300 -0.042 0.000 0.851 68 R HN 0.561 nan 8.270 nan 0.000 0.432 69 I N 0.000 120.550 120.570 -0.034 0.000 0.000 69 I HA 0.000 4.193 4.170 0.038 0.000 0.000 69 I CA 0.000 61.285 61.300 -0.026 0.000 0.000 69 I CB 0.000 37.984 38.000 -0.026 0.000 0.000 69 I HN 0.000 nan 8.210 nan 0.000 0.000