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_C DATA FIRST_RESID 3546 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 3546 S HA 0.000 nan 4.470 nan 0.000 0.327 3546 S C 0.000 174.601 174.600 0.001 0.000 1.055 3546 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3546 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3547 D N 2.138 122.539 120.400 0.001 0.000 2.183 3547 D HA 0.242 4.882 4.640 0.000 0.000 0.203 3547 D C 1.713 178.014 176.300 0.001 0.000 0.969 3547 D CA 1.156 55.157 54.000 0.001 0.000 0.842 3547 D CB -0.235 40.565 40.800 0.001 0.000 0.957 3547 D HN 0.563 nan 8.370 nan 0.000 0.484 3548 I N 0.057 120.628 120.570 0.002 0.000 2.286 3548 I HA -0.188 3.982 4.170 0.000 0.000 0.245 3548 I C 2.333 178.451 176.117 0.002 0.000 1.104 3548 I CA 0.450 61.751 61.300 0.002 0.000 1.397 3548 I CB -0.054 37.947 38.000 0.002 0.000 1.072 3548 I HN -0.134 nan 8.210 nan 0.000 0.417 3549 V N 0.363 120.278 119.914 0.002 0.000 2.343 3549 V HA -0.310 3.810 4.120 0.000 0.000 0.247 3549 V C 2.437 178.533 176.094 0.002 0.000 1.051 3549 V CA 1.828 64.130 62.300 0.002 0.000 1.036 3549 V CB -0.728 31.096 31.823 0.002 0.000 0.654 3549 V HN 0.458 nan 8.190 nan 0.000 0.451 3550 Q N -0.594 119.207 119.800 0.002 0.000 2.061 3550 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 3550 Q C 2.420 178.422 176.000 0.002 0.000 0.984 3550 Q CA 2.056 57.860 55.803 0.002 0.000 0.846 3550 Q CB -0.195 28.544 28.738 0.002 0.000 0.902 3550 Q HN 0.657 nan 8.270 nan 0.000 0.421 3551 Q N 0.319 120.121 119.800 0.003 0.000 2.123 3551 Q HA -0.187 4.153 4.340 0.000 0.000 0.199 3551 Q C 1.932 177.934 176.000 0.004 0.000 0.966 3551 Q CA 1.024 56.829 55.803 0.003 0.000 0.845 3551 Q CB 0.167 28.906 28.738 0.003 0.000 0.907 3551 Q HN 0.440 nan 8.270 nan 0.000 0.439 3552 Q N 0.066 119.868 119.800 0.004 0.000 2.170 3552 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 3552 Q C 1.762 177.765 176.000 0.005 0.000 0.976 3552 Q CA 1.319 57.125 55.803 0.004 0.000 0.858 3552 Q CB -0.051 28.689 28.738 0.004 0.000 0.907 3552 Q HN 0.318 nan 8.270 nan 0.000 0.433 3553 N N 0.745 119.448 118.700 0.005 0.000 2.120 3553 N HA -0.147 4.593 4.740 0.000 0.000 0.188 3553 N C 1.323 176.837 175.510 0.007 0.000 1.024 3553 N CA 1.184 54.238 53.050 0.006 0.000 0.852 3553 N CB -0.033 38.457 38.487 0.004 0.000 1.003 3553 N HN 0.181 nan 8.380 nan 0.000 0.424 3554 N N 0.124 118.828 118.700 0.006 0.000 2.188 3554 N HA -0.035 4.705 4.740 0.000 0.000 0.184 3554 N C 1.645 177.160 175.510 0.008 0.000 1.018 3554 N CA 0.567 53.620 53.050 0.006 0.000 0.858 3554 N CB -0.220 38.269 38.487 0.005 0.000 0.989 3554 N HN 0.335 nan 8.380 nan 0.000 0.426 3555 L N 0.217 121.444 121.223 0.007 0.000 2.056 3555 L HA -0.119 4.222 4.340 0.000 0.000 0.207 3555 L C 2.274 179.150 176.870 0.010 0.000 1.078 3555 L CA 0.655 55.500 54.840 0.008 0.000 0.749 3555 L CB -0.488 41.575 42.059 0.007 0.000 0.901 3555 L HN 0.133 nan 8.230 nan 0.000 0.433 3556 L N 0.234 121.463 121.223 0.010 0.000 2.017 3556 L HA -0.177 4.163 4.340 0.000 0.000 0.208 3556 L C 2.713 179.594 176.870 0.019 0.000 1.073 3556 L CA 1.696 56.544 54.840 0.013 0.000 0.745 3556 L CB -0.513 41.553 42.059 0.011 0.000 0.894 3556 L HN 0.061 nan 8.230 nan 0.000 0.432 3557 R N -0.539 119.972 120.500 0.018 0.000 2.120 3557 R HA -0.105 4.235 4.340 0.000 0.000 0.234 3557 R C 2.253 178.569 176.300 0.027 0.000 1.123 3557 R CA 1.209 57.323 56.100 0.023 0.000 0.975 3557 R CB -0.605 29.704 30.300 0.015 0.000 0.866 3557 R HN 0.559 nan 8.270 nan 0.000 0.446 3558 A N 1.158 123.990 122.820 0.021 0.000 1.873 3558 A HA -0.131 4.189 4.320 0.000 0.000 0.215 3558 A C 2.131 179.732 177.584 0.028 0.000 1.186 3558 A CA 1.161 53.211 52.037 0.022 0.000 0.616 3558 A CB -0.441 18.568 19.000 0.015 0.000 0.823 3558 A HN 0.169 nan 8.150 nan 0.000 0.442 3559 I N -0.254 120.330 120.570 0.023 0.000 2.208 3559 I HA -0.298 3.872 4.170 0.000 0.000 0.245 3559 I C 2.506 178.640 176.117 0.028 0.000 1.097 3559 I CA 1.772 63.085 61.300 0.020 0.000 1.363 3559 I CB -0.418 37.589 38.000 0.012 0.000 1.051 3559 I HN 0.436 nan 8.210 nan 0.000 0.413 3560 E N 0.765 120.990 120.200 0.043 0.000 2.051 3560 E HA -0.210 4.140 4.350 0.000 0.000 0.192 3560 E C 2.349 179.044 176.600 0.158 0.000 0.991 3560 E CA 1.353 57.797 56.400 0.074 0.000 0.799 3560 E CB -0.230 29.524 29.700 0.089 0.000 0.748 3560 E HN 0.531 nan 8.360 nan 0.000 0.449 3561 A N 1.022 123.921 122.820 0.131 0.000 1.930 3561 A HA -0.220 4.100 4.320 0.000 0.000 0.217 3561 A C 2.031 179.682 177.584 0.113 0.000 1.175 3561 A CA 1.209 53.328 52.037 0.137 0.000 0.627 3561 A CB -0.355 18.678 19.000 0.057 0.000 0.815 3561 A HN 0.160 nan 8.150 nan 0.000 0.443 3562 Q N -1.196 118.645 119.800 0.067 0.000 2.124 3562 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 3562 Q C 2.277 178.300 176.000 0.039 0.000 0.977 3562 Q CA 1.677 57.508 55.803 0.046 0.000 0.850 3562 Q CB -0.135 28.620 28.738 0.028 0.000 0.901 3562 Q HN 0.749 nan 8.270 nan 0.000 0.429 3563 Q N 0.118 119.930 119.800 0.020 0.000 2.079 3563 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 3563 Q C 1.307 177.267 176.000 -0.067 0.000 0.974 3563 Q CA 1.795 57.574 55.803 -0.040 0.000 0.840 3563 Q CB -0.154 28.531 28.738 -0.088 0.000 0.898 3563 Q HN 0.525 nan 8.270 nan 0.000 0.430 3564 H N -0.500 118.572 119.070 0.004 0.000 2.352 3564 H HA -0.079 4.477 4.556 0.000 0.000 0.299 3564 H C 1.849 177.180 175.328 0.004 0.000 1.097 3564 H CA 1.689 57.738 56.048 0.000 0.000 1.311 3564 H CB -0.050 29.707 29.762 -0.008 0.000 1.377 3564 H HN 0.194 nan 8.280 nan 0.000 0.504 3565 L N 0.127 121.426 121.223 0.126 0.000 2.012 3565 L HA -0.188 4.152 4.340 0.000 0.000 0.210 3565 L C 2.302 179.208 176.870 0.060 0.000 1.073 3565 L CA 0.839 55.724 54.840 0.076 0.000 0.748 3565 L CB -0.265 41.827 42.059 0.056 0.000 0.891 3565 L HN 0.366 nan 8.230 nan 0.000 0.431 3566 L N -0.243 121.007 121.223 0.045 0.000 2.012 3566 L HA -0.261 4.079 4.340 0.000 0.000 0.210 3566 L C 2.631 179.528 176.870 0.044 0.000 1.073 3566 L CA 1.847 56.708 54.840 0.035 0.000 0.748 3566 L CB -1.170 40.899 42.059 0.016 0.000 0.891 3566 L HN 0.403 nan 8.230 nan 0.000 0.431 3567 Q N -0.187 119.634 119.800 0.034 0.000 2.096 3567 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 3567 Q C 2.382 178.442 176.000 0.101 0.000 0.982 3567 Q CA 1.454 57.286 55.803 0.049 0.000 0.850 3567 Q CB -0.445 28.299 28.738 0.011 0.000 0.901 3567 Q HN 0.546 nan 8.270 nan 0.000 0.422 3568 L N 0.604 121.883 121.223 0.093 0.000 2.079 3568 L HA -0.202 4.138 4.340 0.000 0.000 0.210 3568 L C 2.632 179.611 176.870 0.181 0.000 1.081 3568 L CA 1.786 56.695 54.840 0.114 0.000 0.752 3568 L CB -0.988 41.105 42.059 0.058 0.000 0.896 3568 L HN 0.352 nan 8.230 nan 0.000 0.433 3569 T N -3.385 111.245 114.554 0.126 0.000 2.821 3569 T HA -0.116 4.234 4.350 0.000 0.000 0.267 3569 T C 1.825 176.596 174.700 0.118 0.000 1.046 3569 T CA 1.136 63.305 62.100 0.115 0.000 1.139 3569 T CB -0.698 68.212 68.868 0.071 0.000 0.871 3569 T HN 0.079 nan 8.240 nan 0.000 0.454 3570 V N 0.087 120.068 119.914 0.112 0.000 2.332 3570 V HA -0.127 3.993 4.120 0.000 0.000 0.248 3570 V C 2.221 178.388 176.094 0.122 0.000 1.055 3570 V CA 1.968 64.323 62.300 0.091 0.000 1.038 3570 V CB -1.008 30.860 31.823 0.076 0.000 0.651 3570 V HN 0.730 nan 8.190 nan 0.000 0.450 3571 W N 1.219 122.523 121.300 0.005 0.000 2.335 3571 W HA -0.117 4.543 4.660 -0.000 0.000 0.311 3571 W C 2.337 178.859 176.519 0.006 0.000 1.213 3571 W CA 2.036 59.385 57.345 0.006 0.000 1.274 3571 W CB -0.705 28.761 29.460 0.010 0.000 1.148 3571 W HN 0.243 nan 8.180 nan 0.000 0.498 3572 G N 0.734 109.691 108.800 0.261 0.000 2.446 3572 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 3572 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 3572 G C 1.477 176.317 174.900 -0.099 0.000 1.168 3572 G CA 1.577 46.720 45.100 0.072 0.000 0.771 3572 G HN 0.361 nan 8.290 nan 0.000 0.551 3573 I N 0.363 120.908 120.570 -0.042 0.000 2.226 3573 I HA -0.162 4.008 4.170 0.000 0.000 0.245 3573 I C 2.819 178.866 176.117 -0.117 0.000 1.100 3573 I CA 1.272 62.536 61.300 -0.060 0.000 1.374 3573 I CB -0.158 37.830 38.000 -0.021 0.000 1.057 3573 I HN 0.113 nan 8.210 nan 0.000 0.413 3574 K N 0.183 120.490 120.400 -0.155 0.000 2.057 3574 K HA -0.186 4.134 4.320 0.000 0.000 0.207 3574 K C 2.249 178.687 176.600 -0.271 0.000 1.049 3574 K CA 1.048 57.223 56.287 -0.187 0.000 0.931 3574 K CB -0.118 32.279 32.500 -0.172 0.000 0.714 3574 K HN 0.277 nan 8.250 nan 0.000 0.440 3575 Q N 0.809 120.339 119.800 -0.450 0.000 2.061 3575 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 3575 Q C 2.281 178.130 176.000 -0.252 0.000 0.984 3575 Q CA 1.444 56.973 55.803 -0.458 0.000 0.846 3575 Q CB -0.343 27.964 28.738 -0.719 0.000 0.902 3575 Q HN 0.351 nan 8.270 nan 0.000 0.421 3576 L N 0.621 121.725 121.223 -0.199 0.000 2.056 3576 L HA -0.183 4.157 4.340 0.000 0.000 0.207 3576 L C 2.730 179.544 176.870 -0.092 0.000 1.078 3576 L CA 1.085 55.855 54.840 -0.117 0.000 0.749 3576 L CB -0.493 41.517 42.059 -0.082 0.000 0.901 3576 L HN 0.254 nan 8.230 nan 0.000 0.433 3577 Q N 0.499 120.241 119.800 -0.096 0.000 2.050 3577 Q HA -0.223 4.118 4.340 0.000 0.000 0.202 3577 Q C 2.260 178.218 176.000 -0.070 0.000 0.980 3577 Q CA 2.048 57.808 55.803 -0.071 0.000 0.840 3577 Q CB -0.091 28.607 28.738 -0.066 0.000 0.898 3577 Q HN 0.498 nan 8.270 nan 0.000 0.424 3578 A N 0.884 123.651 122.820 -0.089 0.000 1.933 3578 A HA -0.214 4.107 4.320 0.000 0.000 0.218 3578 A C 2.155 179.700 177.584 -0.064 0.000 1.175 3578 A CA 1.823 53.813 52.037 -0.077 0.000 0.628 3578 A CB -0.504 18.439 19.000 -0.094 0.000 0.814 3578 A HN 0.317 nan 8.150 nan 0.000 0.444 3579 R N 0.105 120.562 120.500 -0.072 0.000 2.062 3579 R HA 0.073 4.413 4.340 0.000 0.000 0.229 3579 R C 1.677 177.952 176.300 -0.042 0.000 1.128 3579 R CA 1.858 57.925 56.100 -0.055 0.000 0.960 3579 R CB -0.672 29.593 30.300 -0.059 0.000 0.855 3579 R HN 0.512 nan 8.270 nan 0.000 0.432 3580 I N -0.256 120.289 120.570 -0.042 0.000 2.761 3580 I HA -0.026 4.144 4.170 0.000 0.000 0.261 3580 I C 0.082 176.182 176.117 -0.028 0.000 1.198 3580 I CA 0.143 61.424 61.300 -0.032 0.000 1.482 3580 I CB 0.151 38.132 38.000 -0.031 0.000 1.100 3580 I HN 0.047 nan 8.210 nan 0.000 0.445 3581 L N 0.000 121.204 121.223 -0.031 0.000 2.949 3581 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3581 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 3581 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 3581 L HN 0.000 nan 8.230 nan 0.000 0.502