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_F DATA FIRST_RESID 3628 DATA SEQUENCE WXEWDRKIEE YTKKIEELIK KSQEQQEKNE KELK 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 3628 W HA 0.000 nan 4.660 nan 0.000 0.303 3628 W C 0.000 176.651 176.519 0.220 0.000 1.175 3628 W CA 0.000 57.422 57.345 0.128 0.000 1.226 3628 W CB 0.000 29.475 29.460 0.025 0.000 1.126 3631 W N 2.532 123.818 121.300 -0.023 0.000 2.335 3631 W HA -0.103 4.557 4.660 0.000 0.000 0.311 3631 W C 1.352 177.901 176.519 0.049 0.000 1.213 3631 W CA 2.509 59.831 57.345 -0.038 0.000 1.274 3631 W CB -0.216 29.137 29.460 -0.178 0.000 1.148 3631 W HN 0.124 nan 8.180 nan 0.000 0.498 3632 D N -0.407 120.156 120.400 0.272 0.000 2.133 3632 D HA -0.246 4.394 4.640 0.000 0.000 0.195 3632 D C 2.156 178.424 176.300 -0.053 0.000 0.997 3632 D CA 1.788 55.841 54.000 0.088 0.000 0.840 3632 D CB -0.625 40.312 40.800 0.228 0.000 0.947 3632 D HN 0.232 nan 8.370 nan 0.000 0.452 3633 R N 0.851 121.348 120.500 -0.005 0.000 2.073 3633 R HA -0.117 4.224 4.340 0.000 0.000 0.234 3633 R C 2.019 178.265 176.300 -0.089 0.000 1.134 3633 R CA 1.346 57.424 56.100 -0.035 0.000 0.952 3633 R CB 0.103 30.399 30.300 -0.008 0.000 0.850 3633 R HN 0.095 nan 8.270 nan 0.000 0.433 3634 K N 0.063 120.404 120.400 -0.097 0.000 2.097 3634 K HA -0.061 4.259 4.320 0.000 0.000 0.205 3634 K C 2.098 178.655 176.600 -0.072 0.000 1.050 3634 K CA 0.948 57.190 56.287 -0.074 0.000 0.938 3634 K CB -0.038 32.465 32.500 0.005 0.000 0.718 3634 K HN 0.161 nan 8.250 nan 0.000 0.442 3635 I N 1.813 122.216 120.570 -0.278 0.000 2.127 3635 I HA -0.273 3.897 4.170 0.000 0.000 0.241 3635 I C 2.458 178.489 176.117 -0.142 0.000 1.075 3635 I CA 1.570 62.684 61.300 -0.310 0.000 1.334 3635 I CB -0.842 36.785 38.000 -0.622 0.000 1.040 3635 I HN 0.300 nan 8.210 nan 0.000 0.405 3636 E N 0.912 121.030 120.200 -0.137 0.000 2.077 3636 E HA -0.224 4.126 4.350 0.000 0.000 0.193 3636 E C 2.058 178.602 176.600 -0.095 0.000 0.989 3636 E CA 1.223 57.569 56.400 -0.090 0.000 0.800 3636 E CB 0.038 29.695 29.700 -0.072 0.000 0.746 3636 E HN 0.497 nan 8.360 nan 0.000 0.452 3637 E N -0.649 119.464 120.200 -0.145 0.000 2.033 3637 E HA -0.217 4.133 4.350 0.000 0.000 0.199 3637 E C 2.116 178.564 176.600 -0.255 0.000 1.011 3637 E CA 1.548 57.802 56.400 -0.243 0.000 0.815 3637 E CB -0.247 29.207 29.700 -0.409 0.000 0.755 3637 E HN 0.320 nan 8.360 nan 0.000 0.451 3638 Y N 0.575 120.825 120.300 -0.083 0.000 2.242 3638 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 3638 Y C 2.686 178.549 175.900 -0.062 0.000 1.137 3638 Y CA 1.349 59.406 58.100 -0.071 0.000 1.181 3638 Y CB -0.575 37.835 38.460 -0.083 0.000 0.989 3638 Y HN 0.035 nan 8.280 nan 0.000 0.527 3639 T N -0.174 114.416 114.554 0.059 0.000 2.708 3639 T HA -0.220 4.130 4.350 0.000 0.000 0.266 3639 T C 1.943 176.645 174.700 0.004 0.000 1.037 3639 T CA 1.695 63.807 62.100 0.019 0.000 1.146 3639 T CB -0.187 68.675 68.868 -0.011 0.000 0.865 3639 T HN 0.230 nan 8.240 nan 0.000 0.435 3640 K N 0.976 121.365 120.400 -0.020 0.000 2.057 3640 K HA -0.090 4.230 4.320 0.000 0.000 0.206 3640 K C 2.397 178.985 176.600 -0.019 0.000 1.050 3640 K CA 1.258 57.530 56.287 -0.026 0.000 0.935 3640 K CB -0.073 32.400 32.500 -0.044 0.000 0.715 3640 K HN 0.173 nan 8.250 nan 0.000 0.439 3641 K N 0.738 121.125 120.400 -0.022 0.000 2.009 3641 K HA -0.149 4.172 4.320 0.000 0.000 0.210 3641 K C 2.033 178.644 176.600 0.018 0.000 1.049 3641 K CA 1.728 58.011 56.287 -0.007 0.000 0.929 3641 K CB -0.137 32.359 32.500 -0.007 0.000 0.714 3641 K HN 0.119 nan 8.250 nan 0.000 0.440 3642 I N 1.157 121.749 120.570 0.036 0.000 2.163 3642 I HA -0.286 3.884 4.170 0.000 0.000 0.243 3642 I C 2.177 178.303 176.117 0.015 0.000 1.085 3642 I CA 1.544 62.863 61.300 0.031 0.000 1.347 3642 I CB -0.254 37.767 38.000 0.035 0.000 1.044 3642 I HN 0.279 nan 8.210 nan 0.000 0.408 3643 E N 0.541 120.747 120.200 0.010 0.000 2.118 3643 E HA -0.254 4.096 4.350 0.000 0.000 0.195 3643 E C 2.105 178.706 176.600 0.002 0.000 0.992 3643 E CA 1.338 57.741 56.400 0.004 0.000 0.804 3643 E CB -0.085 29.616 29.700 0.000 0.000 0.741 3643 E HN 0.526 nan 8.360 nan 0.000 0.458 3644 E N 0.584 120.784 120.200 -0.000 0.000 2.051 3644 E HA -0.170 4.180 4.350 0.000 0.000 0.192 3644 E C 2.150 178.751 176.600 0.001 0.000 0.991 3644 E CA 0.807 57.206 56.400 -0.002 0.000 0.799 3644 E CB -0.043 29.653 29.700 -0.006 0.000 0.748 3644 E HN 0.208 nan 8.360 nan 0.000 0.449 3645 L N 0.603 121.829 121.223 0.005 0.000 2.093 3645 L HA -0.167 4.173 4.340 0.000 0.000 0.208 3645 L C 2.374 179.247 176.870 0.005 0.000 1.085 3645 L CA 0.830 55.674 54.840 0.006 0.000 0.755 3645 L CB -0.240 41.825 42.059 0.011 0.000 0.904 3645 L HN 0.180 nan 8.230 nan 0.000 0.435 3646 I N -0.256 120.317 120.570 0.006 0.000 2.252 3646 I HA -0.303 3.867 4.170 0.000 0.000 0.245 3646 I C 2.678 178.797 176.117 0.003 0.000 1.102 3646 I CA 1.252 62.554 61.300 0.005 0.000 1.385 3646 I CB -0.240 37.763 38.000 0.005 0.000 1.064 3646 I HN 0.238 nan 8.210 nan 0.000 0.414 3647 K N 1.586 121.987 120.400 0.002 0.000 2.032 3647 K HA -0.226 4.094 4.320 0.000 0.000 0.209 3647 K C 2.118 178.718 176.600 0.001 0.000 1.048 3647 K CA 1.633 57.921 56.287 0.001 0.000 0.927 3647 K CB 0.021 32.521 32.500 -0.000 0.000 0.712 3647 K HN 0.145 nan 8.250 nan 0.000 0.441 3648 K N 0.169 120.570 120.400 0.001 0.000 2.044 3648 K HA -0.118 4.202 4.320 0.000 0.000 0.210 3648 K C 2.215 178.816 176.600 0.001 0.000 1.049 3648 K CA 2.003 58.290 56.287 0.000 0.000 0.927 3648 K CB -0.143 32.357 32.500 0.000 0.000 0.713 3648 K HN 0.081 nan 8.250 nan 0.000 0.443 3649 S N 1.232 116.933 115.700 0.002 0.000 2.382 3649 S HA -0.183 4.287 4.470 0.000 0.000 0.228 3649 S C 1.945 176.546 174.600 0.002 0.000 1.027 3649 S CA 1.209 59.410 58.200 0.002 0.000 0.991 3649 S CB -0.173 63.028 63.200 0.003 0.000 0.823 3649 S HN 0.317 nan 8.310 nan 0.000 0.469 3650 Q N 0.753 120.554 119.800 0.002 0.000 2.079 3650 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 3650 Q C 2.179 178.179 176.000 0.001 0.000 0.974 3650 Q CA 1.259 57.063 55.803 0.001 0.000 0.840 3650 Q CB -0.151 28.588 28.738 0.001 0.000 0.898 3650 Q HN 0.619 nan 8.270 nan 0.000 0.430 3651 E N 0.656 120.856 120.200 0.001 0.000 2.031 3651 E HA -0.233 4.117 4.350 0.000 0.000 0.193 3651 E C 2.104 178.704 176.600 0.000 0.000 0.994 3651 E CA 1.137 57.538 56.400 0.000 0.000 0.800 3651 E CB -0.031 29.669 29.700 -0.000 0.000 0.752 3651 E HN 0.343 nan 8.360 nan 0.000 0.447 3652 Q N 0.405 120.205 119.800 0.000 0.000 2.077 3652 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 3652 Q C 2.274 178.275 176.000 0.001 0.000 0.989 3652 Q CA 1.711 57.515 55.803 0.001 0.000 0.853 3652 Q CB -0.146 28.593 28.738 0.001 0.000 0.907 3652 Q HN 0.118 nan 8.270 nan 0.000 0.418 3653 Q N 1.004 120.805 119.800 0.001 0.000 2.030 3653 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 3653 Q C 1.924 177.924 176.000 0.001 0.000 0.986 3653 Q CA 1.826 57.630 55.803 0.001 0.000 0.843 3653 Q CB -0.246 28.493 28.738 0.001 0.000 0.904 3653 Q HN 0.341 nan 8.270 nan 0.000 0.420 3654 E N 0.388 120.588 120.200 0.001 0.000 2.058 3654 E HA -0.254 4.096 4.350 0.000 0.000 0.194 3654 E C 1.703 178.303 176.600 0.000 0.000 0.997 3654 E CA 1.633 58.034 56.400 0.001 0.000 0.801 3654 E CB -0.070 29.630 29.700 0.001 0.000 0.746 3654 E HN 0.415 nan 8.360 nan 0.000 0.450 3655 K N 0.043 120.444 120.400 0.000 0.000 2.057 3655 K HA -0.094 4.226 4.320 0.000 0.000 0.206 3655 K C 2.093 178.693 176.600 0.000 0.000 1.050 3655 K CA 1.348 57.635 56.287 0.000 0.000 0.935 3655 K CB -0.112 32.388 32.500 0.000 0.000 0.715 3655 K HN 0.093 nan 8.250 nan 0.000 0.439 3656 N N 1.266 119.966 118.700 0.000 0.000 2.120 3656 N HA -0.153 4.588 4.740 0.000 0.000 0.188 3656 N C 1.548 177.058 175.510 0.000 0.000 1.024 3656 N CA 1.258 54.308 53.050 0.000 0.000 0.852 3656 N CB -0.150 38.337 38.487 0.000 0.000 1.003 3656 N HN 0.305 nan 8.380 nan 0.000 0.424 3657 E N 0.787 120.987 120.200 0.001 0.000 2.077 3657 E HA -0.155 4.195 4.350 0.000 0.000 0.193 3657 E C 1.863 178.463 176.600 0.000 0.000 0.989 3657 E CA 0.837 57.238 56.400 0.001 0.000 0.800 3657 E CB -0.015 29.686 29.700 0.001 0.000 0.746 3657 E HN 0.330 nan 8.360 nan 0.000 0.452 3658 K N 1.026 121.426 120.400 0.000 0.000 2.057 3658 K HA -0.215 4.105 4.320 0.000 0.000 0.207 3658 K C 2.226 178.826 176.600 0.000 0.000 1.049 3658 K CA 1.133 57.420 56.287 0.000 0.000 0.931 3658 K CB 0.060 32.561 32.500 0.000 0.000 0.714 3658 K HN -0.019 nan 8.250 nan 0.000 0.440 3659 E N 1.023 121.223 120.200 0.000 0.000 2.058 3659 E HA -0.189 4.161 4.350 0.000 0.000 0.194 3659 E C 1.990 178.590 176.600 0.000 0.000 0.997 3659 E CA 1.200 57.600 56.400 0.000 0.000 0.801 3659 E CB -0.104 29.596 29.700 0.000 0.000 0.746 3659 E HN 0.376 nan 8.360 nan 0.000 0.450 3660 L N 0.292 121.515 121.223 0.000 0.000 2.376 3660 L HA -0.025 4.315 4.340 0.000 0.000 0.219 3660 L C 1.895 178.765 176.870 0.000 0.000 1.133 3660 L CA 0.475 55.316 54.840 0.000 0.000 0.816 3660 L CB -0.115 41.945 42.059 0.000 0.000 0.933 3660 L HN -0.069 nan 8.230 nan 0.000 0.449 3661 K N 0.000 120.400 120.400 0.000 0.000 2.780 3661 K HA 0.000 4.320 4.320 0.000 0.000 0.191 3661 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3661 K CB 0.000 32.500 32.500 0.000 0.000 1.064 3661 K HN 0.000 nan 8.250 nan 0.000 0.543