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 3e8e_1_J DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.758 174.700 0.096 0.000 1.109 5 T CA 0.000 62.146 62.100 0.077 0.000 1.349 5 T CB 0.000 68.924 68.868 0.094 0.000 0.612 6 T N 0.424 115.035 114.554 0.096 0.000 2.915 6 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 6 T C 1.287 176.070 174.700 0.140 0.000 1.071 6 T CA 1.518 63.673 62.100 0.092 0.000 1.132 6 T CB -0.555 68.349 68.868 0.060 0.000 0.878 6 T HN 0.623 nan 8.240 nan 0.000 0.479 7 Y N 1.859 122.201 120.300 0.071 0.000 2.263 7 Y HA 0.110 4.660 4.550 -0.000 0.000 0.292 7 Y C 2.528 178.518 175.900 0.150 0.000 1.130 7 Y CA 0.716 58.892 58.100 0.125 0.000 1.179 7 Y CB -0.444 38.067 38.460 0.085 0.000 0.998 7 Y HN 0.190 nan 8.280 nan 0.000 0.532 8 A N 0.076 123.035 122.820 0.232 0.000 1.902 8 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 8 A C 1.828 179.439 177.584 0.045 0.000 1.181 8 A CA 1.988 54.102 52.037 0.128 0.000 0.623 8 A CB -0.759 18.309 19.000 0.112 0.000 0.818 8 A HN 0.495 nan 8.150 nan 0.000 0.443 9 D N -1.137 119.299 120.400 0.060 0.000 2.178 9 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 9 D C 1.513 177.839 176.300 0.043 0.000 0.980 9 D CA 1.041 55.066 54.000 0.043 0.000 0.842 9 D CB -0.394 40.439 40.800 0.055 0.000 0.948 9 D HN 0.465 nan 8.370 nan 0.000 0.472 10 F N 1.453 121.315 119.950 -0.146 0.000 2.113 10 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 10 F C 1.996 177.664 175.800 -0.220 0.000 1.103 10 F CA 0.803 58.678 58.000 -0.209 0.000 1.248 10 F CB -0.173 38.628 39.000 -0.332 0.000 0.999 10 F HN -0.170 nan 8.300 nan 0.000 0.475 11 I N 0.869 121.209 120.570 -0.383 0.000 2.208 11 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 11 I C 2.656 178.621 176.117 -0.253 0.000 1.097 11 I CA 1.495 62.569 61.300 -0.376 0.000 1.363 11 I CB -2.188 35.704 38.000 -0.180 0.000 1.051 11 I HN 0.234 nan 8.210 nan 0.000 0.413 12 A N 0.671 123.401 122.820 -0.151 0.000 2.121 12 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 12 A C 1.651 179.172 177.584 -0.105 0.000 1.154 12 A CA 0.887 52.866 52.037 -0.097 0.000 0.679 12 A CB -0.557 18.415 19.000 -0.047 0.000 0.795 12 A HN 0.559 nan 8.150 nan 0.000 0.458 13 S N -1.432 114.184 115.700 -0.140 0.000 2.634 13 S HA 0.442 4.912 4.470 -0.000 0.000 0.261 13 S C 1.099 175.598 174.600 -0.168 0.000 1.271 13 S CA 0.003 58.130 58.200 -0.122 0.000 0.985 13 S CB 1.205 64.354 63.200 -0.086 0.000 0.968 13 S HN 0.531 nan 8.310 nan 0.000 0.568 14 G N -0.432 108.297 108.800 -0.118 0.000 3.042 14 G HA2 0.159 4.119 3.960 -0.000 0.000 0.212 14 G HA3 0.159 4.119 3.960 -0.000 0.000 0.212 14 G C 0.658 175.483 174.900 -0.125 0.000 1.166 14 G CA -0.533 44.501 45.100 -0.111 0.000 0.767 14 G HN 0.682 nan 8.290 nan 0.000 0.546 15 R N 0.653 121.057 120.500 -0.160 0.000 2.997 15 R HA 0.147 4.487 4.340 -0.000 0.000 0.358 15 R C 1.345 177.527 176.300 -0.196 0.000 1.191 15 R CA 0.307 56.343 56.100 -0.106 0.000 1.113 15 R CB 0.266 30.562 30.300 -0.005 0.000 1.433 15 R HN 0.283 nan 8.270 nan 0.000 0.584 16 T N -3.644 110.694 114.554 -0.360 0.000 3.057 16 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 16 T C 1.202 175.833 174.700 -0.115 0.000 1.094 16 T CA 0.112 61.962 62.100 -0.416 0.000 1.088 16 T CB 0.501 69.035 68.868 -0.557 0.000 0.934 16 T HN 0.239 nan 8.240 nan 0.000 0.497 17 G N 0.983 109.732 108.800 -0.084 0.000 2.588 17 G HA2 0.428 4.388 3.960 -0.000 0.000 0.281 17 G HA3 0.428 4.388 3.960 -0.000 0.000 0.281 17 G C -0.464 174.437 174.900 0.003 0.000 1.236 17 G CA -1.168 43.914 45.100 -0.031 0.000 0.969 17 G HN 0.530 nan 8.290 nan 0.000 0.504 18 R N -0.060 120.445 120.500 0.009 0.000 2.502 18 R HA 0.075 4.415 4.340 -0.000 0.000 0.292 18 R C -0.213 176.094 176.300 0.013 0.000 0.998 18 R CA 0.240 56.350 56.100 0.017 0.000 1.056 18 R CB 0.182 30.492 30.300 0.016 0.000 0.939 18 R HN 0.407 nan 8.270 nan 0.000 0.411 19 R N 3.747 124.256 120.500 0.015 0.000 2.255 19 R HA 0.233 4.573 4.340 -0.000 0.000 0.326 19 R C -0.417 175.876 176.300 -0.012 0.000 0.986 19 R CA -0.691 55.412 56.100 0.005 0.000 0.847 19 R CB 1.040 31.348 30.300 0.013 0.000 1.111 19 R HN 0.622 nan 8.270 nan 0.000 0.452 20 N N 1.355 120.043 118.700 -0.021 0.000 2.530 20 N HA 0.185 4.925 4.740 -0.000 0.000 0.277 20 N C -0.210 175.212 175.510 -0.148 0.000 1.168 20 N CA -0.173 52.845 53.050 -0.054 0.000 0.979 20 N CB 1.453 39.943 38.487 0.005 0.000 1.141 20 N HN 0.568 nan 8.380 nan 0.000 0.459 21 A N 1.577 124.231 122.820 -0.277 0.000 2.386 21 A HA 0.134 4.454 4.320 -0.000 0.000 0.248 21 A C 1.667 178.946 177.584 -0.508 0.000 1.082 21 A CA -0.415 51.418 52.037 -0.341 0.000 0.789 21 A CB 0.137 18.950 19.000 -0.311 0.000 1.025 21 A HN 0.637 nan 8.150 nan 0.000 0.490 22 I N 0.312 120.724 120.570 -0.263 0.000 2.423 22 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 22 I C 1.232 177.292 176.117 -0.094 0.000 1.151 22 I CA 1.821 63.035 61.300 -0.144 0.000 1.421 22 I CB -2.271 35.697 38.000 -0.054 0.000 1.079 22 I HN 0.982 nan 8.210 nan 0.000 0.431 23 H N -0.054 119.018 119.070 0.003 0.000 1.452 23 H HA -0.234 4.322 4.556 0.000 0.000 0.090 23 H C 0.740 176.069 175.328 0.002 0.000 0.900 23 H CA 0.761 56.810 56.048 0.003 0.000 1.901 23 H CB -1.601 28.162 29.762 0.002 0.000 2.257 23 H HN 0.417 nan 8.280 nan 0.000 0.961 24 D N 0.000 120.495 120.400 0.159 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 24 D CA 0.000 54.045 54.000 0.075 0.000 0.000 24 D CB 0.000 40.833 40.800 0.055 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000