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_A 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 0.000 174.600 174.600 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 1.845 122.246 120.400 0.001 0.000 2.224 36 D HA 0.201 4.842 4.640 0.003 0.000 0.205 36 D C 1.730 178.031 176.300 0.001 0.000 0.965 36 D CA 0.876 54.876 54.000 0.001 0.000 0.852 36 D CB -0.103 40.697 40.800 0.001 0.000 0.947 36 D HN 0.537 nan 8.370 nan 0.000 0.494 37 I N 0.009 120.579 120.570 0.001 0.000 2.233 37 I HA -0.199 3.973 4.170 0.003 0.000 0.243 37 I C 2.257 178.374 176.117 0.001 0.000 1.093 37 I CA 0.529 61.830 61.300 0.001 0.000 1.380 37 I CB -0.062 37.939 38.000 0.001 0.000 1.067 37 I HN -0.116 nan 8.210 nan 0.000 0.413 38 V N 0.627 120.541 119.914 0.001 0.000 2.343 38 V HA -0.311 3.810 4.120 0.003 0.000 0.247 38 V C 2.466 178.561 176.094 0.001 0.000 1.051 38 V CA 2.027 64.328 62.300 0.001 0.000 1.036 38 V CB -0.721 31.103 31.823 0.001 0.000 0.654 38 V HN 0.447 nan 8.190 nan 0.000 0.451 39 Q N 0.518 120.318 119.800 0.001 0.000 2.096 39 Q HA -0.274 4.068 4.340 0.003 0.000 0.204 39 Q C 2.173 178.174 176.000 0.002 0.000 0.982 39 Q CA 2.336 58.140 55.803 0.002 0.000 0.850 39 Q CB -0.490 28.248 28.738 0.002 0.000 0.901 39 Q HN 0.658 nan 8.270 nan 0.000 0.422 40 Q N -0.175 119.626 119.800 0.002 0.000 2.124 40 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 40 Q C 1.979 177.981 176.000 0.002 0.000 0.977 40 Q CA 1.961 57.765 55.803 0.002 0.000 0.850 40 Q CB -0.084 28.655 28.738 0.002 0.000 0.901 40 Q HN 0.597 nan 8.270 nan 0.000 0.429 41 Q N -0.234 119.567 119.800 0.002 0.000 2.084 41 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 41 Q C 1.943 177.944 176.000 0.002 0.000 0.978 41 Q CA 1.208 57.012 55.803 0.001 0.000 0.844 41 Q CB -0.351 28.388 28.738 0.001 0.000 0.898 41 Q HN 0.484 nan 8.270 nan 0.000 0.426 42 N N 1.122 119.823 118.700 0.003 0.000 2.069 42 N HA -0.183 4.559 4.740 0.003 0.000 0.191 42 N C 1.386 176.899 175.510 0.005 0.000 1.031 42 N CA 1.269 54.321 53.050 0.004 0.000 0.852 42 N CB -0.072 38.417 38.487 0.004 0.000 1.018 42 N HN 0.219 nan 8.380 nan 0.000 0.423 43 N N 1.142 119.845 118.700 0.004 0.000 2.043 43 N HA -0.122 4.619 4.740 0.003 0.000 0.193 43 N C 1.975 177.489 175.510 0.006 0.000 1.037 43 N CA 0.896 53.949 53.050 0.005 0.000 0.851 43 N CB -0.620 37.869 38.487 0.004 0.000 1.027 43 N HN 0.341 nan 8.380 nan 0.000 0.422 44 L N 0.123 121.349 121.223 0.004 0.000 2.093 44 L HA -0.094 4.248 4.340 0.003 0.000 0.208 44 L C 2.249 179.121 176.870 0.003 0.000 1.085 44 L CA 0.440 55.282 54.840 0.003 0.000 0.755 44 L CB -0.406 41.654 42.059 0.002 0.000 0.904 44 L HN 0.135 nan 8.230 nan 0.000 0.435 45 L N 0.210 121.434 121.223 0.003 0.000 2.046 45 L HA -0.172 4.170 4.340 0.003 0.000 0.208 45 L C 2.700 179.573 176.870 0.005 0.000 1.077 45 L CA 1.684 56.525 54.840 0.001 0.000 0.747 45 L CB -0.560 41.499 42.059 0.001 0.000 0.896 45 L HN 0.078 nan 8.230 nan 0.000 0.432 46 R N -0.598 119.908 120.500 0.010 0.000 2.091 46 R HA -0.137 4.204 4.340 0.003 0.000 0.238 46 R C 2.244 178.556 176.300 0.021 0.000 1.136 46 R CA 1.338 57.448 56.100 0.018 0.000 0.959 46 R CB -0.626 29.685 30.300 0.017 0.000 0.856 46 R HN 0.548 nan 8.270 nan 0.000 0.437 47 A N 1.116 123.945 122.820 0.015 0.000 1.877 47 A HA -0.143 4.178 4.320 0.003 0.000 0.216 47 A C 2.140 179.732 177.584 0.012 0.000 1.186 47 A CA 1.210 53.256 52.037 0.015 0.000 0.620 47 A CB -0.459 18.547 19.000 0.010 0.000 0.822 47 A HN 0.185 nan 8.150 nan 0.000 0.443 48 I N -0.430 120.142 120.570 0.003 0.000 2.208 48 I HA -0.284 3.887 4.170 0.003 0.000 0.245 48 I C 2.522 178.627 176.117 -0.020 0.000 1.097 48 I CA 1.724 63.020 61.300 -0.007 0.000 1.363 48 I CB -0.393 37.600 38.000 -0.011 0.000 1.051 48 I HN 0.434 nan 8.210 nan 0.000 0.413 49 E N 0.741 120.932 120.200 -0.015 0.000 2.077 49 E HA -0.220 4.132 4.350 0.003 0.000 0.193 49 E C 2.343 178.940 176.600 -0.006 0.000 0.989 49 E CA 1.346 57.723 56.400 -0.039 0.000 0.800 49 E CB -0.214 29.488 29.700 0.004 0.000 0.746 49 E HN 0.524 nan 8.360 nan 0.000 0.452 50 A N 1.054 123.921 122.820 0.078 0.000 1.902 50 A HA -0.250 4.071 4.320 0.003 0.000 0.217 50 A C 2.045 179.683 177.584 0.090 0.000 1.181 50 A CA 1.380 53.502 52.037 0.141 0.000 0.623 50 A CB -0.424 18.627 19.000 0.085 0.000 0.818 50 A HN 0.177 nan 8.150 nan 0.000 0.443 51 Q N -1.374 118.447 119.800 0.035 0.000 2.170 51 Q HA -0.241 4.100 4.340 0.003 0.000 0.203 51 Q C 2.290 178.291 176.000 0.002 0.000 0.976 51 Q CA 1.578 57.394 55.803 0.021 0.000 0.858 51 Q CB -0.130 28.614 28.738 0.009 0.000 0.907 51 Q HN 0.713 nan 8.270 nan 0.000 0.433 52 Q N -0.059 119.711 119.800 -0.050 0.000 2.124 52 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 52 Q C 1.681 177.616 176.000 -0.109 0.000 0.977 52 Q CA 1.586 57.327 55.803 -0.104 0.000 0.850 52 Q CB -0.111 28.521 28.738 -0.176 0.000 0.901 52 Q HN 0.486 nan 8.270 nan 0.000 0.429 53 H N -0.284 118.786 119.070 0.001 0.000 2.352 53 H HA -0.106 4.450 4.556 0.001 0.000 0.299 53 H C 2.049 177.376 175.328 -0.001 0.000 1.097 53 H CA 1.591 57.635 56.048 -0.005 0.000 1.311 53 H CB -0.233 29.521 29.762 -0.014 0.000 1.377 53 H HN 0.271 nan 8.280 nan 0.000 0.504 54 L N 0.236 121.531 121.223 0.119 0.000 2.046 54 L HA -0.194 4.147 4.340 0.003 0.000 0.208 54 L C 2.731 179.637 176.870 0.060 0.000 1.077 54 L CA 0.797 55.680 54.840 0.072 0.000 0.747 54 L CB -0.459 41.632 42.059 0.053 0.000 0.896 54 L HN 0.185 nan 8.230 nan 0.000 0.432 55 L N -0.907 120.342 121.223 0.044 0.000 2.012 55 L HA -0.259 4.083 4.340 0.003 0.000 0.210 55 L C 2.871 179.774 176.870 0.056 0.000 1.073 55 L CA 1.192 56.055 54.840 0.039 0.000 0.748 55 L CB -0.488 41.581 42.059 0.017 0.000 0.891 55 L HN 0.348 nan 8.230 nan 0.000 0.431 56 Q N -0.186 119.646 119.800 0.054 0.000 2.096 56 Q HA -0.196 4.145 4.340 0.003 0.000 0.204 56 Q C 2.340 178.414 176.000 0.123 0.000 0.982 56 Q CA 1.574 57.425 55.803 0.079 0.000 0.850 56 Q CB -0.445 28.333 28.738 0.066 0.000 0.901 56 Q HN 0.529 nan 8.270 nan 0.000 0.422 57 L N 0.429 121.713 121.223 0.102 0.000 2.046 57 L HA -0.207 4.134 4.340 0.003 0.000 0.208 57 L C 2.645 179.629 176.870 0.191 0.000 1.077 57 L CA 1.846 56.756 54.840 0.116 0.000 0.747 57 L CB -0.987 41.102 42.059 0.051 0.000 0.896 57 L HN 0.346 nan 8.230 nan 0.000 0.432 58 T N -3.383 111.250 114.554 0.132 0.000 2.821 58 T HA -0.116 4.235 4.350 0.003 0.000 0.267 58 T C 1.814 176.588 174.700 0.123 0.000 1.046 58 T CA 1.167 63.338 62.100 0.120 0.000 1.139 58 T CB -0.711 68.201 68.868 0.074 0.000 0.871 58 T HN 0.078 nan 8.240 nan 0.000 0.454 59 V N 0.101 120.087 119.914 0.120 0.000 2.295 59 V HA -0.107 4.015 4.120 0.003 0.000 0.246 59 V C 2.231 178.404 176.094 0.131 0.000 1.049 59 V CA 1.872 64.231 62.300 0.100 0.000 1.024 59 V CB -1.033 30.841 31.823 0.086 0.000 0.648 59 V HN 0.725 nan 8.190 nan 0.000 0.447 60 W N 1.319 122.625 121.300 0.010 0.000 2.318 60 W HA -0.171 4.490 4.660 0.001 0.000 0.313 60 W C 2.329 178.852 176.519 0.008 0.000 1.221 60 W CA 2.199 59.550 57.345 0.010 0.000 1.266 60 W CB -0.720 28.748 29.460 0.013 0.000 1.150 60 W HN 0.246 nan 8.180 nan 0.000 0.496 61 G N 0.547 109.512 108.800 0.276 0.000 2.421 61 G HA2 -0.285 3.676 3.960 0.003 0.000 0.216 61 G HA3 -0.285 3.676 3.960 0.003 0.000 0.216 61 G C 1.474 176.317 174.900 -0.096 0.000 1.171 61 G CA 1.472 46.623 45.100 0.084 0.000 0.775 61 G HN 0.372 nan 8.290 nan 0.000 0.543 62 I N 0.281 120.828 120.570 -0.037 0.000 2.226 62 I HA -0.136 4.036 4.170 0.003 0.000 0.245 62 I C 2.795 178.842 176.117 -0.115 0.000 1.100 62 I CA 1.132 62.398 61.300 -0.057 0.000 1.374 62 I CB -0.136 37.853 38.000 -0.019 0.000 1.057 62 I HN 0.097 nan 8.210 nan 0.000 0.413 63 K N 0.246 120.554 120.400 -0.154 0.000 2.097 63 K HA -0.192 4.130 4.320 0.003 0.000 0.206 63 K C 2.237 178.677 176.600 -0.267 0.000 1.049 63 K CA 1.107 57.282 56.287 -0.186 0.000 0.933 63 K CB -0.091 32.302 32.500 -0.179 0.000 0.717 63 K HN 0.317 nan 8.250 nan 0.000 0.442 64 Q N 0.649 120.187 119.800 -0.437 0.000 2.079 64 Q HA -0.097 4.245 4.340 0.003 0.000 0.200 64 Q C 2.276 178.127 176.000 -0.250 0.000 0.974 64 Q CA 1.223 56.755 55.803 -0.451 0.000 0.840 64 Q CB -0.187 28.109 28.738 -0.737 0.000 0.898 64 Q HN 0.367 nan 8.270 nan 0.000 0.430 65 L N 0.656 121.761 121.223 -0.197 0.000 2.056 65 L HA -0.189 4.153 4.340 0.003 0.000 0.207 65 L C 2.749 179.564 176.870 -0.091 0.000 1.078 65 L CA 1.158 55.930 54.840 -0.114 0.000 0.749 65 L CB -0.552 41.460 42.059 -0.078 0.000 0.901 65 L HN 0.306 nan 8.230 nan 0.000 0.433 66 Q N 0.551 120.294 119.800 -0.095 0.000 2.096 66 Q HA -0.249 4.092 4.340 0.003 0.000 0.204 66 Q C 2.266 178.223 176.000 -0.071 0.000 0.982 66 Q CA 1.966 57.726 55.803 -0.072 0.000 0.850 66 Q CB -0.069 28.629 28.738 -0.067 0.000 0.901 66 Q HN 0.511 nan 8.270 nan 0.000 0.422 67 A N 0.976 123.741 122.820 -0.092 0.000 1.978 67 A HA -0.199 4.122 4.320 0.003 0.000 0.220 67 A C 2.062 179.607 177.584 -0.064 0.000 1.170 67 A CA 1.561 53.550 52.037 -0.080 0.000 0.636 67 A CB -0.364 18.575 19.000 -0.100 0.000 0.810 67 A HN 0.389 nan 8.150 nan 0.000 0.448 68 R N -1.311 119.147 120.500 -0.069 0.000 2.080 68 R HA 0.199 4.540 4.340 0.003 0.000 0.222 68 R C 1.346 177.623 176.300 -0.039 0.000 1.107 68 R CA 0.578 56.647 56.100 -0.052 0.000 0.980 68 R CB -0.219 30.048 30.300 -0.055 0.000 0.879 68 R HN 0.576 nan 8.270 nan 0.000 0.439 69 I N 0.000 120.546 120.570 -0.040 0.000 0.000 69 I HA 0.000 4.172 4.170 0.003 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