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 2vof_1_B DATA FIRST_RESID 131 DATA SEQUENCE EEWAREIGAQ LRRIADDLNA QYE 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 131 E HA 0.000 nan 4.350 nan 0.000 0.291 131 E C 0.000 176.192 176.600 -0.680 0.000 1.382 131 E CA 0.000 55.776 56.400 -1.039 0.000 0.976 131 E CB 0.000 29.395 29.700 -0.508 0.000 0.812 132 E N 1.563 121.524 120.200 -0.398 0.000 2.114 132 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 132 E C 1.881 178.408 176.600 -0.122 0.000 1.008 132 E CA 2.159 58.449 56.400 -0.183 0.000 0.810 132 E CB -0.309 29.356 29.700 -0.058 0.000 0.739 132 E HN 0.522 nan 8.360 nan 0.000 0.456 133 W N -0.219 121.081 121.300 0.001 0.000 2.374 133 W HA -0.064 4.595 4.660 -0.002 0.000 0.288 133 W C 1.855 178.374 176.519 0.001 0.000 1.218 133 W CA 0.723 58.069 57.345 0.001 0.000 1.245 133 W CB -0.769 28.692 29.460 0.001 0.000 1.126 133 W HN 0.102 nan 8.180 nan 0.000 0.545 134 A N 1.838 124.490 122.820 -0.281 0.000 1.898 134 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 134 A C 2.243 179.797 177.584 -0.051 0.000 1.181 134 A CA 1.616 53.567 52.037 -0.143 0.000 0.620 134 A CB -0.838 17.864 19.000 -0.496 0.000 0.819 134 A HN 0.281 nan 8.150 nan 0.000 0.442 135 R N -0.366 120.066 120.500 -0.112 0.000 2.081 135 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 135 R C 2.127 178.427 176.300 0.000 0.000 1.131 135 R CA 1.639 57.706 56.100 -0.054 0.000 0.960 135 R CB -0.268 29.988 30.300 -0.072 0.000 0.856 135 R HN 0.676 nan 8.270 nan 0.000 0.436 136 E N 0.383 120.600 120.200 0.028 0.000 2.046 136 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 136 E C 2.058 178.701 176.600 0.071 0.000 0.982 136 E CA 0.887 57.318 56.400 0.053 0.000 0.800 136 E CB 0.007 29.748 29.700 0.069 0.000 0.756 136 E HN 0.286 nan 8.360 nan 0.000 0.449 137 I N 0.945 121.583 120.570 0.114 0.000 2.252 137 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 137 I C 2.565 178.730 176.117 0.080 0.000 1.102 137 I CA 1.132 62.498 61.300 0.110 0.000 1.385 137 I CB -0.549 37.550 38.000 0.164 0.000 1.064 137 I HN 0.160 nan 8.210 nan 0.000 0.414 138 G N 0.657 109.503 108.800 0.076 0.000 2.440 138 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 138 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 138 G C 1.872 176.792 174.900 0.033 0.000 1.154 138 G CA 0.895 46.025 45.100 0.048 0.000 0.767 138 G HN 0.492 nan 8.290 nan 0.000 0.552 139 A N 0.300 123.137 122.820 0.028 0.000 1.877 139 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 139 A C 2.301 179.900 177.584 0.025 0.000 1.186 139 A CA 2.153 54.203 52.037 0.022 0.000 0.620 139 A CB -0.531 18.480 19.000 0.018 0.000 0.822 139 A HN 0.467 nan 8.150 nan 0.000 0.443 140 Q N -0.493 119.326 119.800 0.032 0.000 2.119 140 Q HA -0.042 4.298 4.340 -0.001 0.000 0.201 140 Q C 1.944 177.961 176.000 0.029 0.000 0.972 140 Q CA 1.268 57.089 55.803 0.030 0.000 0.847 140 Q CB -0.228 28.530 28.738 0.034 0.000 0.903 140 Q HN 0.673 nan 8.270 nan 0.000 0.433 141 L N 0.015 121.258 121.223 0.033 0.000 2.093 141 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 141 L C 2.753 179.638 176.870 0.025 0.000 1.085 141 L CA 1.229 56.087 54.840 0.030 0.000 0.755 141 L CB -0.515 41.564 42.059 0.034 0.000 0.904 141 L HN 0.284 nan 8.230 nan 0.000 0.435 142 R N 0.538 121.052 120.500 0.023 0.000 2.081 142 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 142 R C 2.455 178.766 176.300 0.019 0.000 1.131 142 R CA 1.572 57.684 56.100 0.019 0.000 0.960 142 R CB -0.130 30.179 30.300 0.016 0.000 0.856 142 R HN 0.229 nan 8.270 nan 0.000 0.436 143 R N 0.480 120.992 120.500 0.020 0.000 2.083 143 R HA -0.125 4.215 4.340 -0.001 0.000 0.237 143 R C 2.320 178.633 176.300 0.023 0.000 1.137 143 R CA 1.858 57.970 56.100 0.020 0.000 0.951 143 R CB -0.344 29.967 30.300 0.019 0.000 0.851 143 R HN 0.253 nan 8.270 nan 0.000 0.434 144 I N 0.700 121.285 120.570 0.024 0.000 2.163 144 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 144 I C 2.581 178.716 176.117 0.031 0.000 1.085 144 I CA 1.430 62.746 61.300 0.027 0.000 1.347 144 I CB -0.409 37.606 38.000 0.026 0.000 1.044 144 I HN 0.355 nan 8.210 nan 0.000 0.408 145 A N 0.456 123.291 122.820 0.026 0.000 1.858 145 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 145 A C 1.953 179.555 177.584 0.030 0.000 1.190 145 A CA 2.206 54.258 52.037 0.024 0.000 0.617 145 A CB -0.615 18.395 19.000 0.018 0.000 0.827 145 A HN 0.356 nan 8.150 nan 0.000 0.443 146 D N -0.112 120.304 120.400 0.027 0.000 2.224 146 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 146 D C 1.238 177.559 176.300 0.035 0.000 0.965 146 D CA 1.006 55.023 54.000 0.028 0.000 0.852 146 D CB -0.357 40.456 40.800 0.021 0.000 0.947 146 D HN 0.360 nan 8.370 nan 0.000 0.494 147 D N 0.269 120.690 120.400 0.036 0.000 2.117 147 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 147 D C 2.127 178.465 176.300 0.063 0.000 0.987 147 D CA 0.315 54.338 54.000 0.039 0.000 0.829 147 D CB -0.262 40.558 40.800 0.033 0.000 0.961 147 D HN 0.133 nan 8.370 nan 0.000 0.460 148 L N 1.193 122.462 121.223 0.077 0.000 2.046 148 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 148 L C 1.768 178.740 176.870 0.171 0.000 1.077 148 L CA 1.667 56.587 54.840 0.133 0.000 0.747 148 L CB -0.822 41.293 42.059 0.094 0.000 0.896 148 L HN -0.082 nan 8.230 nan 0.000 0.432 149 N N -0.248 118.511 118.700 0.098 0.000 2.069 149 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 149 N C 1.774 177.348 175.510 0.105 0.000 1.031 149 N CA 1.807 54.910 53.050 0.089 0.000 0.852 149 N CB -0.291 38.225 38.487 0.048 0.000 1.018 149 N HN 0.501 nan 8.380 nan 0.000 0.423 150 A N -0.030 122.836 122.820 0.076 0.000 1.969 150 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 150 A C 2.113 179.723 177.584 0.043 0.000 1.169 150 A CA 1.349 53.417 52.037 0.052 0.000 0.635 150 A CB -0.723 18.296 19.000 0.031 0.000 0.810 150 A HN 0.558 nan 8.150 nan 0.000 0.445 151 Q N -1.665 118.168 119.800 0.054 0.000 2.170 151 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 151 Q C 0.143 176.044 176.000 -0.166 0.000 0.976 151 Q CA 1.293 57.066 55.803 -0.049 0.000 0.858 151 Q CB -0.105 28.607 28.738 -0.044 0.000 0.907 151 Q HN 0.760 nan 8.270 nan 0.000 0.433 152 Y N 0.790 121.092 120.300 0.002 0.000 2.811 152 Y HA 0.322 4.873 4.550 0.001 0.000 0.330 152 Y C 0.371 176.272 175.900 0.002 0.000 1.081 152 Y CA 0.592 58.694 58.100 0.002 0.000 1.408 152 Y CB -0.084 38.377 38.460 0.002 0.000 1.235 152 Y HN 0.240 nan 8.280 nan 0.000 0.529 153 E N 0.000 120.248 120.200 0.080 0.000 2.725 153 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.430 56.400 0.050 0.000 0.976 153 E CB 0.000 29.730 29.700 0.049 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440