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 2o9i_1_D DATA FIRST_RESID 1625 DATA SEQUENCE SLTERHKILH RLLQE 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 1625 S HA 0.000 nan 4.470 nan 0.000 0.327 1625 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1625 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1625 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1626 L N 3.159 124.344 121.223 -0.063 0.000 2.622 1626 L HA 0.256 4.596 4.340 -0.000 0.000 0.233 1626 L C 1.777 178.499 176.870 -0.247 0.000 1.156 1626 L CA 2.345 57.090 54.840 -0.158 0.000 0.866 1626 L CB -0.438 41.512 42.059 -0.182 0.000 0.980 1626 L HN 0.885 nan 8.230 nan 0.000 0.448 1627 T N -6.135 108.358 114.554 -0.101 0.000 3.040 1627 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 1627 T C 1.407 176.194 174.700 0.145 0.000 1.005 1627 T CA -0.094 61.974 62.100 -0.054 0.000 0.906 1627 T CB 0.032 68.816 68.868 -0.141 0.000 1.082 1627 T HN 0.210 nan 8.240 nan 0.000 0.531 1628 E N 2.346 122.620 120.200 0.123 0.000 2.127 1628 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 1628 E C 0.961 177.653 176.600 0.154 0.000 0.964 1628 E CA 0.595 57.074 56.400 0.131 0.000 0.832 1628 E CB 0.244 29.994 29.700 0.083 0.000 0.790 1628 E HN 0.461 nan 8.360 nan 0.000 0.465 1629 R N 0.159 120.790 120.500 0.219 0.000 2.752 1629 R HA 0.177 4.517 4.340 -0.000 0.000 0.279 1629 R C -0.226 176.162 176.300 0.146 0.000 1.212 1629 R CA 0.144 56.348 56.100 0.174 0.000 1.169 1629 R CB -0.337 30.045 30.300 0.136 0.000 1.286 1629 R HN 0.050 nan 8.270 nan 0.000 0.564 1630 H N -1.361 117.736 119.070 0.046 0.000 2.907 1630 H HA 0.165 4.721 4.556 -0.000 0.000 0.233 1630 H C 0.898 176.277 175.328 0.085 0.000 1.285 1630 H CA -0.680 55.398 56.048 0.050 0.000 0.981 1630 H CB 0.581 30.363 29.762 0.032 0.000 2.255 1630 H HN 0.039 nan 8.280 nan 0.000 0.601 1631 K N 1.200 121.685 120.400 0.142 0.000 2.071 1631 K HA -0.189 4.130 4.320 -0.000 0.000 0.217 1631 K C 1.370 178.028 176.600 0.097 0.000 1.054 1631 K CA 2.227 58.575 56.287 0.103 0.000 0.937 1631 K CB -0.255 32.270 32.500 0.042 0.000 0.719 1631 K HN 0.395 nan 8.250 nan 0.000 0.454 1632 I N 0.357 120.965 120.570 0.065 0.000 2.226 1632 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 1632 I C 2.422 178.589 176.117 0.083 0.000 1.100 1632 I CA 1.065 62.396 61.300 0.053 0.000 1.374 1632 I CB -0.278 37.736 38.000 0.023 0.000 1.057 1632 I HN 0.253 nan 8.210 nan 0.000 0.413 1633 L N 0.010 121.302 121.223 0.115 0.000 2.056 1633 L HA -0.276 4.064 4.340 -0.000 0.000 0.207 1633 L C 2.693 179.654 176.870 0.152 0.000 1.078 1633 L CA 1.624 56.539 54.840 0.125 0.000 0.749 1633 L CB -0.533 41.628 42.059 0.169 0.000 0.901 1633 L HN 0.360 nan 8.230 nan 0.000 0.433 1634 H N -0.580 118.529 119.070 0.065 0.000 2.389 1634 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 1634 H C 2.493 177.837 175.328 0.027 0.000 1.081 1634 H CA 1.357 57.429 56.048 0.041 0.000 1.345 1634 H CB 0.293 30.081 29.762 0.044 0.000 1.393 1634 H HN 0.164 nan 8.280 nan 0.000 0.520 1635 R N 0.516 121.101 120.500 0.142 0.000 2.081 1635 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 1635 R C 2.196 178.532 176.300 0.060 0.000 1.131 1635 R CA 1.413 57.540 56.100 0.046 0.000 0.960 1635 R CB -0.156 30.156 30.300 0.020 0.000 0.856 1635 R HN 0.352 nan 8.270 nan 0.000 0.436 1636 L N 0.688 121.952 121.223 0.069 0.000 2.083 1636 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 1636 L C 2.291 179.195 176.870 0.056 0.000 1.083 1636 L CA 0.965 55.836 54.840 0.052 0.000 0.752 1636 L CB -0.268 41.818 42.059 0.045 0.000 0.899 1636 L HN 0.279 nan 8.230 nan 0.000 0.433 1637 L N -0.944 120.328 121.223 0.081 0.000 2.395 1637 L HA -0.124 4.216 4.340 -0.000 0.000 0.218 1637 L C 2.215 179.133 176.870 0.080 0.000 1.130 1637 L CA 0.761 55.643 54.840 0.071 0.000 0.826 1637 L CB -0.264 41.833 42.059 0.063 0.000 0.941 1637 L HN 0.360 nan 8.230 nan 0.000 0.451 1638 Q N -0.067 119.791 119.800 0.097 0.000 2.408 1638 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 1638 Q C 0.320 176.341 176.000 0.034 0.000 0.919 1638 Q CA 0.106 55.950 55.803 0.070 0.000 0.932 1638 Q CB 0.516 29.287 28.738 0.055 0.000 1.058 1638 Q HN 0.612 nan 8.270 nan 0.000 0.517 1639 E N 0.000 120.218 120.200 0.030 0.000 0.000 1639 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 1639 E CA 0.000 56.411 56.400 0.018 0.000 0.000 1639 E CB 0.000 29.709 29.700 0.014 0.000 0.000 1639 E HN 0.000 nan 8.360 nan 0.000 0.000