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 2z2t_1_B DATA FIRST_RESID 2546 DATA SEQUENCE SDIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 2546 S HA 0.000 nan 4.470 nan 0.000 0.327 2546 S C 0.000 174.601 174.600 0.001 0.000 1.055 2546 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2546 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2547 D N 1.749 122.150 120.400 0.001 0.000 2.178 2547 D HA 0.109 4.749 4.640 0.000 0.000 0.202 2547 D C 1.712 178.013 176.300 0.001 0.000 0.974 2547 D CA 0.974 54.975 54.000 0.001 0.000 0.841 2547 D CB -0.069 40.732 40.800 0.001 0.000 0.953 2547 D HN 0.474 nan 8.370 nan 0.000 0.478 2548 I N 0.362 120.932 120.570 0.001 0.000 2.286 2548 I HA -0.198 3.972 4.170 0.000 0.000 0.245 2548 I C 2.362 178.480 176.117 0.001 0.000 1.104 2548 I CA 0.503 61.804 61.300 0.001 0.000 1.397 2548 I CB 0.050 38.051 38.000 0.001 0.000 1.072 2548 I HN -0.147 nan 8.210 nan 0.000 0.417 2549 V N 0.250 120.165 119.914 0.001 0.000 2.490 2549 V HA -0.263 3.857 4.120 0.000 0.000 0.250 2549 V C 2.469 178.564 176.094 0.002 0.000 1.061 2549 V CA 1.501 63.802 62.300 0.001 0.000 1.064 2549 V CB -0.610 31.213 31.823 0.001 0.000 0.670 2549 V HN 0.447 nan 8.190 nan 0.000 0.461 2550 Q N -0.488 119.313 119.800 0.002 0.000 2.020 2550 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 2550 Q C 2.414 178.416 176.000 0.002 0.000 0.982 2550 Q CA 1.552 57.356 55.803 0.002 0.000 0.838 2550 Q CB -0.391 28.348 28.738 0.002 0.000 0.899 2550 Q HN 0.525 nan 8.270 nan 0.000 0.423 2551 Q N 0.570 120.371 119.800 0.002 0.000 2.152 2551 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 2551 Q C 1.950 177.951 176.000 0.003 0.000 0.985 2551 Q CA 1.448 57.253 55.803 0.002 0.000 0.863 2551 Q CB -0.103 28.637 28.738 0.002 0.000 0.904 2551 Q HN 0.511 nan 8.270 nan 0.000 0.422 2552 Q N -0.434 119.367 119.800 0.002 0.000 2.119 2552 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 2552 Q C 1.841 177.843 176.000 0.003 0.000 0.972 2552 Q CA 1.240 57.044 55.803 0.002 0.000 0.847 2552 Q CB -0.131 28.607 28.738 0.001 0.000 0.903 2552 Q HN 0.346 nan 8.270 nan 0.000 0.433 2553 N N 0.916 119.618 118.700 0.003 0.000 2.084 2553 N HA -0.158 4.582 4.740 0.000 0.000 0.190 2553 N C 1.245 176.758 175.510 0.005 0.000 1.030 2553 N CA 1.589 54.642 53.050 0.004 0.000 0.849 2553 N CB -0.041 38.449 38.487 0.004 0.000 1.012 2553 N HN 0.232 nan 8.380 nan 0.000 0.423 2554 N N -0.423 118.280 118.700 0.005 0.000 2.069 2554 N HA -0.112 4.628 4.740 0.000 0.000 0.191 2554 N C 1.543 177.057 175.510 0.007 0.000 1.031 2554 N CA 1.090 54.144 53.050 0.006 0.000 0.852 2554 N CB -0.117 38.373 38.487 0.005 0.000 1.018 2554 N HN 0.221 nan 8.380 nan 0.000 0.423 2555 L N 0.390 121.616 121.223 0.005 0.000 2.056 2555 L HA -0.118 4.222 4.340 0.000 0.000 0.207 2555 L C 2.319 179.192 176.870 0.005 0.000 1.078 2555 L CA 0.472 55.315 54.840 0.005 0.000 0.749 2555 L CB -0.368 41.693 42.059 0.003 0.000 0.901 2555 L HN 0.237 nan 8.230 nan 0.000 0.433 2556 L N 0.147 121.372 121.223 0.004 0.000 2.046 2556 L HA -0.186 4.154 4.340 0.000 0.000 0.208 2556 L C 2.701 179.575 176.870 0.007 0.000 1.077 2556 L CA 1.708 56.550 54.840 0.003 0.000 0.747 2556 L CB -0.544 41.516 42.059 0.003 0.000 0.896 2556 L HN 0.082 nan 8.230 nan 0.000 0.432 2557 R N -0.607 119.900 120.500 0.012 0.000 2.081 2557 R HA -0.113 4.227 4.340 0.000 0.000 0.235 2557 R C 2.268 178.582 176.300 0.024 0.000 1.131 2557 R CA 1.331 57.443 56.100 0.020 0.000 0.960 2557 R CB -0.671 29.640 30.300 0.018 0.000 0.856 2557 R HN 0.537 nan 8.270 nan 0.000 0.436 2558 A N 1.186 124.016 122.820 0.018 0.000 1.902 2558 A HA -0.162 4.158 4.320 0.000 0.000 0.217 2558 A C 2.151 179.745 177.584 0.018 0.000 1.181 2558 A CA 1.319 53.367 52.037 0.018 0.000 0.623 2558 A CB -0.504 18.503 19.000 0.013 0.000 0.818 2558 A HN 0.196 nan 8.150 nan 0.000 0.443 2559 I N -0.478 120.098 120.570 0.009 0.000 2.286 2559 I HA -0.267 3.903 4.170 0.000 0.000 0.248 2559 I C 2.477 178.589 176.117 -0.008 0.000 1.115 2559 I CA 1.642 62.943 61.300 0.000 0.000 1.392 2559 I CB -0.342 37.655 38.000 -0.005 0.000 1.065 2559 I HN 0.426 nan 8.210 nan 0.000 0.418 2560 E N 0.670 120.868 120.200 -0.002 0.000 2.106 2560 E HA -0.185 4.165 4.350 0.000 0.000 0.192 2560 E C 2.330 178.948 176.600 0.030 0.000 0.984 2560 E CA 1.205 57.593 56.400 -0.020 0.000 0.806 2560 E CB -0.171 29.536 29.700 0.011 0.000 0.750 2560 E HN 0.520 nan 8.360 nan 0.000 0.458 2561 A N 1.092 123.969 122.820 0.095 0.000 1.930 2561 A HA -0.194 4.126 4.320 0.000 0.000 0.217 2561 A C 2.085 179.731 177.584 0.103 0.000 1.175 2561 A CA 0.980 53.109 52.037 0.153 0.000 0.627 2561 A CB -0.250 18.804 19.000 0.090 0.000 0.815 2561 A HN 0.117 nan 8.150 nan 0.000 0.443 2562 Q N -0.919 118.909 119.800 0.047 0.000 2.096 2562 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 2562 Q C 2.232 178.242 176.000 0.016 0.000 0.982 2562 Q CA 1.923 57.744 55.803 0.029 0.000 0.850 2562 Q CB -0.255 28.492 28.738 0.014 0.000 0.901 2562 Q HN 0.754 nan 8.270 nan 0.000 0.422 2563 Q N 0.131 119.914 119.800 -0.028 0.000 2.124 2563 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 2563 Q C 1.494 177.444 176.000 -0.084 0.000 0.977 2563 Q CA 1.685 57.441 55.803 -0.077 0.000 0.850 2563 Q CB -0.204 28.449 28.738 -0.141 0.000 0.901 2563 Q HN 0.559 nan 8.270 nan 0.000 0.429 2564 H N -1.327 117.744 119.070 0.002 0.000 2.353 2564 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 2564 H C 1.465 176.793 175.328 -0.000 0.000 1.090 2564 H CA 1.192 57.238 56.048 -0.004 0.000 1.327 2564 H CB 0.135 29.890 29.762 -0.012 0.000 1.383 2564 H HN 0.156 nan 8.280 nan 0.000 0.508 2565 L N 0.351 121.651 121.223 0.128 0.000 1.989 2565 L HA -0.181 4.159 4.340 0.000 0.000 0.211 2565 L C 2.242 179.151 176.870 0.064 0.000 1.071 2565 L CA 1.441 56.327 54.840 0.077 0.000 0.749 2565 L CB -1.041 41.052 42.059 0.057 0.000 0.890 2565 L HN 0.329 nan 8.230 nan 0.000 0.431 2566 L N -1.102 120.150 121.223 0.048 0.000 2.042 2566 L HA -0.268 4.072 4.340 0.000 0.000 0.210 2566 L C 2.703 179.608 176.870 0.059 0.000 1.076 2566 L CA 1.144 56.009 54.840 0.043 0.000 0.749 2566 L CB -0.528 41.544 42.059 0.021 0.000 0.893 2566 L HN 0.379 nan 8.230 nan 0.000 0.432 2567 Q N -0.247 119.587 119.800 0.057 0.000 2.124 2567 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 2567 Q C 2.361 178.436 176.000 0.125 0.000 0.977 2567 Q CA 1.435 57.285 55.803 0.079 0.000 0.850 2567 Q CB -0.290 28.483 28.738 0.059 0.000 0.901 2567 Q HN 0.552 nan 8.270 nan 0.000 0.429 2568 L N 0.537 121.822 121.223 0.104 0.000 2.056 2568 L HA -0.166 4.174 4.340 0.000 0.000 0.207 2568 L C 2.734 179.725 176.870 0.203 0.000 1.078 2568 L CA 1.751 56.663 54.840 0.121 0.000 0.749 2568 L CB -0.906 41.185 42.059 0.053 0.000 0.901 2568 L HN 0.327 nan 8.230 nan 0.000 0.433 2569 T N -3.349 111.288 114.554 0.139 0.000 2.821 2569 T HA -0.108 4.242 4.350 0.000 0.000 0.267 2569 T C 1.827 176.601 174.700 0.123 0.000 1.046 2569 T CA 1.092 63.266 62.100 0.124 0.000 1.139 2569 T CB -0.688 68.226 68.868 0.076 0.000 0.871 2569 T HN 0.062 nan 8.240 nan 0.000 0.454 2570 V N 0.184 120.170 119.914 0.120 0.000 2.295 2570 V HA -0.111 4.009 4.120 0.000 0.000 0.246 2570 V C 2.233 178.403 176.094 0.128 0.000 1.049 2570 V CA 1.906 64.266 62.300 0.098 0.000 1.024 2570 V CB -1.027 30.846 31.823 0.084 0.000 0.648 2570 V HN 0.733 nan 8.190 nan 0.000 0.447 2571 W N 1.311 122.617 121.300 0.009 0.000 2.318 2571 W HA -0.183 4.477 4.660 0.000 0.000 0.313 2571 W C 2.313 178.837 176.519 0.007 0.000 1.221 2571 W CA 2.236 59.587 57.345 0.009 0.000 1.266 2571 W CB -0.741 28.726 29.460 0.012 0.000 1.150 2571 W HN 0.246 nan 8.180 nan 0.000 0.496 2572 G N 0.537 109.468 108.800 0.219 0.000 2.421 2572 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 2572 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 2572 G C 1.489 176.308 174.900 -0.136 0.000 1.171 2572 G CA 1.454 46.558 45.100 0.007 0.000 0.775 2572 G HN 0.371 nan 8.290 nan 0.000 0.543 2573 I N 0.360 120.897 120.570 -0.055 0.000 2.226 2573 I HA -0.163 4.007 4.170 0.000 0.000 0.245 2573 I C 2.814 178.857 176.117 -0.122 0.000 1.100 2573 I CA 1.205 62.465 61.300 -0.067 0.000 1.374 2573 I CB -0.109 37.877 38.000 -0.023 0.000 1.057 2573 I HN 0.107 nan 8.210 nan 0.000 0.413 2574 K N 0.152 120.455 120.400 -0.161 0.000 2.057 2574 K HA -0.184 4.136 4.320 0.000 0.000 0.207 2574 K C 2.222 178.661 176.600 -0.269 0.000 1.049 2574 K CA 1.042 57.217 56.287 -0.187 0.000 0.931 2574 K CB -0.120 32.276 32.500 -0.173 0.000 0.714 2574 K HN 0.306 nan 8.250 nan 0.000 0.440 2575 Q N 0.744 120.275 119.800 -0.449 0.000 2.061 2575 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 2575 Q C 2.258 178.105 176.000 -0.255 0.000 0.984 2575 Q CA 1.362 56.890 55.803 -0.460 0.000 0.846 2575 Q CB -0.238 28.055 28.738 -0.742 0.000 0.902 2575 Q HN 0.376 nan 8.270 nan 0.000 0.421 2576 L N 0.470 121.571 121.223 -0.203 0.000 2.109 2576 L HA -0.152 4.188 4.340 0.000 0.000 0.207 2576 L C 2.691 179.505 176.870 -0.093 0.000 1.086 2576 L CA 0.880 55.648 54.840 -0.120 0.000 0.760 2576 L CB -0.524 41.482 42.059 -0.087 0.000 0.910 2576 L HN 0.236 nan 8.230 nan 0.000 0.437 2577 Q N 0.748 120.491 119.800 -0.096 0.000 2.050 2577 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 2577 Q C 2.267 178.226 176.000 -0.069 0.000 0.980 2577 Q CA 2.088 57.848 55.803 -0.071 0.000 0.840 2577 Q CB -0.081 28.618 28.738 -0.065 0.000 0.898 2577 Q HN 0.489 nan 8.270 nan 0.000 0.424 2578 A N 0.933 123.700 122.820 -0.088 0.000 1.908 2578 A HA -0.231 4.089 4.320 0.000 0.000 0.218 2578 A C 2.164 179.710 177.584 -0.063 0.000 1.181 2578 A CA 1.916 53.908 52.037 -0.076 0.000 0.627 2578 A CB -0.559 18.384 19.000 -0.095 0.000 0.818 2578 A HN 0.330 nan 8.150 nan 0.000 0.445 2579 R N 0.724 121.181 120.500 -0.071 0.000 2.073 2579 R HA -0.078 4.262 4.340 0.000 0.000 0.234 2579 R C 1.847 178.123 176.300 -0.041 0.000 1.134 2579 R CA 2.179 58.246 56.100 -0.054 0.000 0.952 2579 R CB -0.692 29.573 30.300 -0.059 0.000 0.850 2579 R HN 0.712 nan 8.270 nan 0.000 0.433 2580 I N -2.572 117.973 120.570 -0.041 0.000 3.728 2580 I HA 0.267 4.437 4.170 0.000 0.000 0.307 2580 I C -0.178 175.922 176.117 -0.027 0.000 1.276 2580 I CA -0.019 61.263 61.300 -0.031 0.000 1.285 2580 I CB 0.288 38.271 38.000 -0.028 0.000 1.038 2580 I HN -0.056 nan 8.210 nan 0.000 0.445 2581 L N 0.000 121.205 121.223 -0.030 0.000 2.949 2581 L HA 0.000 4.340 4.340 0.000 0.000 0.249 2581 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 2581 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 2581 L HN 0.000 nan 8.230 nan 0.000 0.502