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 1i4o_1_D DATA FIRST_RESID 134 DATA SEQUENCE ETHADYLLRT GQVVDIS 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 134 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.639 176.600 0.064 0.000 1.382 134 E CA 0.000 56.427 56.400 0.046 0.000 0.976 134 E CB 0.000 29.718 29.700 0.029 0.000 0.812 135 T N 0.394 114.988 114.554 0.067 0.000 2.871 135 T HA 0.024 4.374 4.350 -0.000 0.000 0.296 135 T C 1.102 175.885 174.700 0.138 0.000 0.998 135 T CA 0.593 62.748 62.100 0.090 0.000 1.162 135 T CB 0.100 69.010 68.868 0.069 0.000 0.947 135 T HN 0.437 nan 8.240 nan 0.000 0.536 136 H N 4.401 123.514 119.070 0.072 0.000 2.431 136 H HA -0.177 4.379 4.556 0.000 0.000 0.297 136 H C 2.037 177.451 175.328 0.143 0.000 1.115 136 H CA 2.103 58.224 56.048 0.122 0.000 1.277 136 H CB -0.279 29.525 29.762 0.070 0.000 1.372 136 H HN 0.820 nan 8.280 nan 0.000 0.516 137 A N 0.633 123.559 122.820 0.176 0.000 1.933 137 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 137 A C 2.103 179.694 177.584 0.012 0.000 1.175 137 A CA 1.872 53.967 52.037 0.096 0.000 0.628 137 A CB -0.338 18.716 19.000 0.091 0.000 0.814 137 A HN 0.449 nan 8.150 nan 0.000 0.444 138 D N -2.218 118.199 120.400 0.029 0.000 2.194 138 D HA -0.056 4.584 4.640 -0.000 0.000 0.204 138 D C 1.598 177.886 176.300 -0.020 0.000 0.964 138 D CA 1.069 55.072 54.000 0.005 0.000 0.846 138 D CB -0.347 40.470 40.800 0.027 0.000 0.962 138 D HN 0.577 nan 8.370 nan 0.000 0.490 139 Y N 1.543 121.776 120.300 -0.113 0.000 2.097 139 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 139 Y C 1.836 177.639 175.900 -0.161 0.000 1.152 139 Y CA 1.335 59.350 58.100 -0.142 0.000 1.136 139 Y CB -0.442 37.891 38.460 -0.211 0.000 0.975 139 Y HN -0.110 nan 8.280 nan 0.000 0.498 140 L N 0.032 120.996 121.223 -0.433 0.000 2.012 140 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 140 L C 2.595 179.280 176.870 -0.307 0.000 1.073 140 L CA 1.818 56.396 54.840 -0.438 0.000 0.748 140 L CB -1.599 40.324 42.059 -0.227 0.000 0.891 140 L HN 0.407 nan 8.230 nan 0.000 0.431 141 L N -0.431 120.678 121.223 -0.190 0.000 1.994 141 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 141 L C 3.230 180.013 176.870 -0.144 0.000 1.071 141 L CA 1.841 56.603 54.840 -0.130 0.000 0.745 141 L CB -0.857 41.157 42.059 -0.074 0.000 0.892 141 L HN 0.252 nan 8.230 nan 0.000 0.431 142 R N 0.212 120.622 120.500 -0.150 0.000 2.139 142 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 142 R C 2.059 178.263 176.300 -0.160 0.000 1.145 142 R CA 2.052 58.078 56.100 -0.123 0.000 0.976 142 R CB -2.227 28.024 30.300 -0.083 0.000 0.866 142 R HN 0.652 nan 8.270 nan 0.000 0.449 143 T N -3.965 110.421 114.554 -0.281 0.000 3.122 143 T HA 0.385 4.735 4.350 -0.000 0.000 0.250 143 T C 1.426 176.006 174.700 -0.201 0.000 1.067 143 T CA 0.714 62.651 62.100 -0.272 0.000 0.966 143 T CB -0.054 68.533 68.868 -0.468 0.000 1.002 143 T HN 1.492 nan 8.240 nan 0.000 0.542 144 G N 2.025 110.724 108.800 -0.168 0.000 2.356 144 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.296 144 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.296 144 G C 0.469 175.302 174.900 -0.111 0.000 1.022 144 G CA 0.567 45.597 45.100 -0.116 0.000 0.961 144 G HN 0.632 nan 8.290 nan 0.000 0.510 145 Q N -1.452 118.261 119.800 -0.145 0.000 2.384 145 Q HA 0.216 4.556 4.340 -0.000 0.000 0.207 145 Q C 1.166 177.124 176.000 -0.070 0.000 0.904 145 Q CA 0.065 55.803 55.803 -0.108 0.000 0.933 145 Q CB 1.018 29.674 28.738 -0.137 0.000 1.077 145 Q HN 0.466 nan 8.270 nan 0.000 0.522 146 V N 3.029 122.899 119.914 -0.073 0.000 2.485 146 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 146 V C 0.257 176.333 176.094 -0.029 0.000 1.022 146 V CA -0.121 62.154 62.300 -0.042 0.000 1.067 146 V CB 0.459 32.257 31.823 -0.041 0.000 0.967 146 V HN 0.085 nan 8.190 nan 0.000 0.479 147 V N 1.588 121.492 119.914 -0.016 0.000 3.040 147 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 147 V C -0.531 175.559 176.094 -0.006 0.000 1.115 147 V CA -1.170 61.123 62.300 -0.012 0.000 0.998 147 V CB 2.183 34.000 31.823 -0.010 0.000 1.042 147 V HN 0.685 nan 8.190 nan 0.000 0.433 148 D N 1.894 122.290 120.400 -0.005 0.000 2.352 148 D HA 0.195 4.834 4.640 -0.000 0.000 0.245 148 D C 0.622 176.922 176.300 -0.001 0.000 1.224 148 D CA -0.035 53.964 54.000 -0.003 0.000 0.879 148 D CB 0.832 41.630 40.800 -0.004 0.000 1.057 148 D HN 0.748 nan 8.370 nan 0.000 0.491 149 I N 2.812 123.383 120.570 0.002 0.000 3.616 149 I HA -0.012 4.158 4.170 -0.000 0.000 0.306 149 I C -0.020 176.099 176.117 0.003 0.000 1.232 149 I CA 0.042 61.344 61.300 0.003 0.000 1.182 149 I CB -0.523 37.480 38.000 0.006 0.000 1.007 149 I HN 0.312 nan 8.210 nan 0.000 0.479 150 S N 0.000 115.701 115.700 0.002 0.000 0.000 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 150 S CA 0.000 58.201 58.200 0.001 0.000 0.000 150 S CB 0.000 63.201 63.200 0.001 0.000 0.000 150 S HN 0.000 nan 8.310 nan 0.000 0.000