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_D DATA FIRST_RESID 132 DATA SEQUENCE EWAREIGAQL RRIADDLNAQ YE 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 132 E HA 0.000 nan 4.350 nan 0.000 0.291 132 E C 0.000 176.512 176.600 -0.147 0.000 1.382 132 E CA 0.000 56.290 56.400 -0.183 0.000 0.976 132 E CB 0.000 29.469 29.700 -0.385 0.000 0.812 133 W N 0.056 121.357 121.300 0.001 0.000 2.363 133 W HA -0.010 4.650 4.660 -0.000 0.000 0.296 133 W C 1.422 177.942 176.519 0.001 0.000 1.212 133 W CA 1.312 58.657 57.345 0.001 0.000 1.260 133 W CB -0.965 28.496 29.460 0.001 0.000 1.131 133 W HN 0.533 nan 8.180 nan 0.000 0.530 134 A N 2.706 125.233 122.820 -0.488 0.000 1.902 134 A HA -0.261 4.060 4.320 0.000 0.000 0.217 134 A C 2.164 179.679 177.584 -0.114 0.000 1.181 134 A CA 2.780 54.625 52.037 -0.321 0.000 0.623 134 A CB -0.923 17.641 19.000 -0.728 0.000 0.818 134 A HN 0.435 nan 8.150 nan 0.000 0.443 135 R N -0.340 120.066 120.500 -0.157 0.000 2.092 135 R HA -0.043 4.298 4.340 0.000 0.000 0.231 135 R C 1.596 177.887 176.300 -0.015 0.000 1.119 135 R CA 1.702 57.756 56.100 -0.077 0.000 0.970 135 R CB -0.439 29.807 30.300 -0.090 0.000 0.864 135 R HN 0.388 nan 8.270 nan 0.000 0.440 136 E N 0.923 121.131 120.200 0.013 0.000 2.106 136 E HA -0.088 4.263 4.350 0.000 0.000 0.192 136 E C 2.116 178.754 176.600 0.064 0.000 0.984 136 E CA 1.313 57.740 56.400 0.044 0.000 0.806 136 E CB -0.131 29.609 29.700 0.066 0.000 0.750 136 E HN 0.470 nan 8.360 nan 0.000 0.458 137 I N 0.664 121.295 120.570 0.102 0.000 2.202 137 I HA -0.162 4.008 4.170 0.000 0.000 0.242 137 I C 2.526 178.684 176.117 0.069 0.000 1.091 137 I CA 1.203 62.566 61.300 0.105 0.000 1.368 137 I CB -0.605 37.496 38.000 0.168 0.000 1.058 137 I HN 0.107 nan 8.210 nan 0.000 0.410 138 G N 0.659 109.492 108.800 0.056 0.000 2.440 138 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 138 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 138 G C 1.864 176.778 174.900 0.023 0.000 1.154 138 G CA 0.928 46.047 45.100 0.032 0.000 0.767 138 G HN 0.494 nan 8.290 nan 0.000 0.552 139 A N 0.141 122.972 122.820 0.019 0.000 1.908 139 A HA -0.124 4.196 4.320 0.000 0.000 0.218 139 A C 2.333 179.929 177.584 0.021 0.000 1.181 139 A CA 2.347 54.393 52.037 0.015 0.000 0.627 139 A CB -0.486 18.521 19.000 0.012 0.000 0.818 139 A HN 0.424 nan 8.150 nan 0.000 0.445 140 Q N -0.116 119.701 119.800 0.028 0.000 2.079 140 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 140 Q C 1.869 177.885 176.000 0.027 0.000 0.974 140 Q CA 1.514 57.334 55.803 0.028 0.000 0.840 140 Q CB -0.499 28.259 28.738 0.033 0.000 0.898 140 Q HN 0.655 nan 8.270 nan 0.000 0.430 141 L N -0.031 121.210 121.223 0.030 0.000 2.042 141 L HA -0.208 4.132 4.340 0.000 0.000 0.210 141 L C 2.719 179.603 176.870 0.022 0.000 1.076 141 L CA 1.735 56.591 54.840 0.027 0.000 0.749 141 L CB -0.515 41.562 42.059 0.030 0.000 0.893 141 L HN 0.272 nan 8.230 nan 0.000 0.432 142 R N 0.300 120.812 120.500 0.020 0.000 2.091 142 R HA -0.180 4.160 4.340 0.000 0.000 0.238 142 R C 2.475 178.786 176.300 0.018 0.000 1.136 142 R CA 1.512 57.622 56.100 0.016 0.000 0.959 142 R CB -0.088 30.219 30.300 0.013 0.000 0.856 142 R HN 0.288 nan 8.270 nan 0.000 0.437 143 R N 0.086 120.597 120.500 0.018 0.000 2.073 143 R HA -0.099 4.241 4.340 0.000 0.000 0.234 143 R C 2.402 178.715 176.300 0.022 0.000 1.134 143 R CA 1.781 57.892 56.100 0.019 0.000 0.952 143 R CB -0.355 29.956 30.300 0.018 0.000 0.850 143 R HN 0.285 nan 8.270 nan 0.000 0.433 144 I N 0.450 121.034 120.570 0.024 0.000 2.163 144 I HA -0.307 3.863 4.170 0.000 0.000 0.243 144 I C 2.617 178.752 176.117 0.031 0.000 1.085 144 I CA 1.404 62.721 61.300 0.028 0.000 1.347 144 I CB -0.427 37.589 38.000 0.027 0.000 1.044 144 I HN 0.225 nan 8.210 nan 0.000 0.408 145 A N 0.453 123.289 122.820 0.026 0.000 1.883 145 A HA -0.257 4.064 4.320 0.000 0.000 0.217 145 A C 1.959 179.562 177.584 0.030 0.000 1.186 145 A CA 2.250 54.302 52.037 0.025 0.000 0.624 145 A CB -0.644 18.367 19.000 0.017 0.000 0.822 145 A HN 0.362 nan 8.150 nan 0.000 0.444 146 D N 0.049 120.465 120.400 0.027 0.000 2.144 146 D HA -0.089 4.551 4.640 0.000 0.000 0.200 146 D C 1.321 177.642 176.300 0.036 0.000 0.978 146 D CA 1.226 55.243 54.000 0.028 0.000 0.833 146 D CB -0.368 40.445 40.800 0.021 0.000 0.961 146 D HN 0.399 nan 8.370 nan 0.000 0.470 147 D N 0.266 120.687 120.400 0.036 0.000 2.117 147 D HA -0.110 4.530 4.640 0.000 0.000 0.198 147 D C 2.181 178.519 176.300 0.063 0.000 0.982 147 D CA 0.268 54.291 54.000 0.039 0.000 0.828 147 D CB -0.368 40.450 40.800 0.031 0.000 0.967 147 D HN 0.140 nan 8.370 nan 0.000 0.464 148 L N 1.356 122.626 121.223 0.078 0.000 2.012 148 L HA -0.189 4.151 4.340 0.000 0.000 0.210 148 L C 1.730 178.708 176.870 0.179 0.000 1.073 148 L CA 1.785 56.707 54.840 0.136 0.000 0.748 148 L CB -0.898 41.220 42.059 0.098 0.000 0.891 148 L HN -0.103 nan 8.230 nan 0.000 0.431 149 N N -0.423 118.340 118.700 0.105 0.000 2.104 149 N HA -0.163 4.577 4.740 0.000 0.000 0.190 149 N C 1.734 177.313 175.510 0.114 0.000 1.024 149 N CA 1.580 54.689 53.050 0.098 0.000 0.853 149 N CB -0.269 38.250 38.487 0.052 0.000 1.008 149 N HN 0.541 nan 8.380 nan 0.000 0.424 150 A N -0.124 122.745 122.820 0.081 0.000 2.066 150 A HA -0.073 4.247 4.320 0.000 0.000 0.218 150 A C 1.963 179.570 177.584 0.038 0.000 1.157 150 A CA 0.903 52.971 52.037 0.052 0.000 0.670 150 A CB -0.365 18.653 19.000 0.030 0.000 0.804 150 A HN 0.433 nan 8.150 nan 0.000 0.453 151 Q N -1.820 118.008 119.800 0.047 0.000 2.297 151 Q HA -0.079 4.262 4.340 0.000 0.000 0.204 151 Q C -0.359 175.521 176.000 -0.201 0.000 0.962 151 Q CA 0.807 56.563 55.803 -0.077 0.000 0.879 151 Q CB -0.042 28.636 28.738 -0.101 0.000 0.947 151 Q HN 0.804 nan 8.270 nan 0.000 0.462 152 Y N 0.774 121.075 120.300 0.002 0.000 2.806 152 Y HA 0.240 4.790 4.550 0.001 0.000 0.364 152 Y C 0.115 176.016 175.900 0.002 0.000 1.101 152 Y CA -0.639 57.462 58.100 0.002 0.000 1.256 152 Y CB 0.343 38.804 38.460 0.002 0.000 1.363 152 Y HN -0.002 nan 8.280 nan 0.000 0.592 153 E N 0.000 120.247 120.200 0.078 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.433 56.400 0.056 0.000 0.976 153 E CB 0.000 29.712 29.700 0.021 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440