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 3io8_1_D DATA FIRST_RESID 53 DATA SEQUENCE RPEIWIAQEF RRIGDEFNA 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 53 R HA 0.000 nan 4.340 nan 0.000 0.208 53 R C 0.000 176.373 176.300 0.121 0.000 0.893 53 R CA 0.000 56.154 56.100 0.090 0.000 0.921 53 R CB 0.000 30.346 30.300 0.077 0.000 0.687 54 P HA -0.117 nan 4.420 nan 0.000 0.214 54 P C 0.725 178.100 177.300 0.125 0.000 1.163 54 P CA 1.433 64.582 63.100 0.083 0.000 0.883 54 P CB 0.133 31.856 31.700 0.038 0.000 0.788 55 E N -0.561 119.689 120.200 0.084 0.000 2.023 55 E HA -0.175 4.175 4.350 0.000 0.000 0.196 55 E C 1.913 178.568 176.600 0.093 0.000 1.003 55 E CA 1.175 57.616 56.400 0.068 0.000 0.809 55 E CB -1.210 28.507 29.700 0.030 0.000 0.755 55 E HN 0.135 nan 8.360 nan 0.000 0.449 56 I N -0.348 120.276 120.570 0.090 0.000 2.143 56 I HA -0.291 3.879 4.170 0.000 0.000 0.245 56 I C 2.148 178.331 176.117 0.110 0.000 1.068 56 I CA 1.624 62.970 61.300 0.077 0.000 1.326 56 I CB -0.639 37.404 38.000 0.072 0.000 1.028 56 I HN 0.261 nan 8.210 nan 0.000 0.412 57 W N 0.709 122.026 121.300 0.027 0.000 2.352 57 W HA -0.230 4.430 4.660 0.000 0.000 0.322 57 W C 2.605 179.169 176.519 0.075 0.000 1.208 57 W CA 1.491 58.862 57.345 0.043 0.000 1.286 57 W CB -0.357 29.124 29.460 0.035 0.000 1.167 57 W HN 0.123 nan 8.180 nan 0.000 0.469 58 I N 1.353 122.268 120.570 0.575 0.000 2.248 58 I HA -0.275 3.895 4.170 0.000 0.000 0.248 58 I C 2.246 178.559 176.117 0.328 0.000 1.107 58 I CA 2.186 63.784 61.300 0.496 0.000 1.373 58 I CB -1.080 37.116 38.000 0.325 0.000 1.055 58 I HN 0.087 nan 8.210 nan 0.000 0.418 59 A N -0.450 122.452 122.820 0.137 0.000 1.858 59 A HA -0.268 4.052 4.320 0.000 0.000 0.216 59 A C 2.280 179.901 177.584 0.061 0.000 1.190 59 A CA 1.976 54.031 52.037 0.031 0.000 0.617 59 A CB -0.766 18.228 19.000 -0.011 0.000 0.827 59 A HN 0.635 nan 8.150 nan 0.000 0.443 60 Q N -1.425 118.348 119.800 -0.043 0.000 2.311 60 Q HA -0.131 4.210 4.340 0.000 0.000 0.203 60 Q C 1.887 177.767 176.000 -0.200 0.000 0.954 60 Q CA 1.099 56.816 55.803 -0.143 0.000 0.885 60 Q CB 0.001 28.589 28.738 -0.250 0.000 0.963 60 Q HN 0.719 nan 8.270 nan 0.000 0.471 61 E N 0.241 120.306 120.200 -0.225 0.000 2.204 61 E HA -0.140 4.210 4.350 0.000 0.000 0.194 61 E C 0.869 177.438 176.600 -0.051 0.000 0.989 61 E CA 0.954 57.234 56.400 -0.201 0.000 0.824 61 E CB -0.030 29.657 29.700 -0.023 0.000 0.756 61 E HN 0.252 nan 8.360 nan 0.000 0.477 62 F N -0.275 119.632 119.950 -0.072 0.000 2.661 62 F HA 0.165 4.692 4.527 -0.000 0.000 0.298 62 F C 2.288 178.056 175.800 -0.055 0.000 1.137 62 F CA 0.522 58.494 58.000 -0.045 0.000 1.454 62 F CB 0.049 39.031 39.000 -0.031 0.000 1.103 62 F HN -0.020 nan 8.300 nan 0.000 0.577 63 R N 0.177 120.719 120.500 0.070 0.000 2.080 63 R HA -0.040 4.300 4.340 0.000 0.000 0.222 63 R C 2.481 178.770 176.300 -0.018 0.000 1.107 63 R CA 0.647 56.756 56.100 0.015 0.000 0.980 63 R CB -0.050 30.237 30.300 -0.021 0.000 0.879 63 R HN 0.158 nan 8.270 nan 0.000 0.439 64 R N 1.409 121.874 120.500 -0.060 0.000 2.088 64 R HA -0.137 4.203 4.340 0.000 0.000 0.232 64 R C 2.287 178.567 176.300 -0.032 0.000 1.136 64 R CA 2.281 58.345 56.100 -0.059 0.000 0.926 64 R CB -0.646 29.598 30.300 -0.093 0.000 0.837 64 R HN 0.412 nan 8.270 nan 0.000 0.429 65 I N -1.349 119.187 120.570 -0.057 0.000 3.241 65 I HA 0.089 4.259 4.170 0.000 0.000 0.280 65 I C 1.652 177.773 176.117 0.007 0.000 1.320 65 I CA 1.237 62.512 61.300 -0.041 0.000 1.413 65 I CB -0.392 37.532 38.000 -0.127 0.000 1.060 65 I HN 0.265 nan 8.210 nan 0.000 0.500 66 G N 1.685 110.493 108.800 0.014 0.000 2.456 66 G HA2 -0.163 3.797 3.960 0.000 0.000 0.213 66 G HA3 -0.163 3.797 3.960 0.000 0.000 0.213 66 G C 1.047 176.005 174.900 0.098 0.000 1.215 66 G CA 0.860 45.991 45.100 0.052 0.000 0.805 66 G HN 0.383 nan 8.290 nan 0.000 0.537 67 D N 0.165 120.602 120.400 0.061 0.000 2.269 67 D HA -0.035 4.606 4.640 0.000 0.000 0.208 67 D C 2.046 178.383 176.300 0.060 0.000 0.963 67 D CA 0.522 54.556 54.000 0.058 0.000 0.864 67 D CB -0.118 40.697 40.800 0.025 0.000 0.936 67 D HN 0.510 nan 8.370 nan 0.000 0.505 68 E N -1.081 119.156 120.200 0.062 0.000 2.409 68 E HA -0.134 4.216 4.350 0.000 0.000 0.198 68 E C 1.254 177.907 176.600 0.088 0.000 1.024 68 E CA 0.362 56.793 56.400 0.052 0.000 0.861 68 E CB 0.038 29.760 29.700 0.037 0.000 0.788 68 E HN 0.251 nan 8.360 nan 0.000 0.521 69 F N 0.263 120.201 119.950 -0.019 0.000 2.343 69 F HA 0.097 4.624 4.527 0.000 0.000 0.286 69 F C 1.951 177.746 175.800 -0.008 0.000 1.057 69 F CA 0.468 58.459 58.000 -0.014 0.000 1.365 69 F CB -0.138 38.855 39.000 -0.013 0.000 1.114 69 F HN -0.057 nan 8.300 nan 0.000 0.545 70 N N 1.266 120.082 118.700 0.193 0.000 2.132 70 N HA -0.159 4.581 4.740 0.000 0.000 0.191 70 N C 0.696 176.188 175.510 -0.030 0.000 1.015 70 N CA 1.111 54.218 53.050 0.094 0.000 0.864 70 N CB -0.493 38.047 38.487 0.088 0.000 1.006 70 N HN 0.374 nan 8.380 nan 0.000 0.430 71 A N 0.000 122.793 122.820 -0.045 0.000 2.254 71 A HA 0.000 4.320 4.320 0.000 0.000 0.244 71 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 71 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 71 A HN 0.000 nan 8.150 nan 0.000 0.486