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 2uzv_1_2 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 0.000 174.757 174.700 0.096 0.000 1.109 5 T CA 0.000 62.154 62.100 0.090 0.000 1.349 5 T CB 0.000 68.951 68.868 0.138 0.000 0.612 6 T N 1.134 115.747 114.554 0.098 0.000 2.684 6 T HA -0.127 4.225 4.350 0.004 0.000 0.267 6 T C 1.430 176.213 174.700 0.138 0.000 1.036 6 T CA 2.168 64.324 62.100 0.094 0.000 1.148 6 T CB -0.766 68.144 68.868 0.071 0.000 0.863 6 T HN 0.724 nan 8.240 nan 0.000 0.436 7 Y N 2.359 122.707 120.300 0.080 0.000 2.193 7 Y HA -0.187 4.364 4.550 0.002 0.000 0.285 7 Y C 2.446 178.437 175.900 0.151 0.000 1.166 7 Y CA 1.046 59.223 58.100 0.128 0.000 1.181 7 Y CB -0.763 37.746 38.460 0.081 0.000 0.976 7 Y HN 0.190 nan 8.280 nan 0.000 0.520 8 A N 0.178 122.956 122.820 -0.069 0.000 1.872 8 A HA -0.149 4.173 4.320 0.004 0.000 0.214 8 A C 1.975 179.487 177.584 -0.120 0.000 1.187 8 A CA 1.718 53.661 52.037 -0.157 0.000 0.614 8 A CB -0.843 18.156 19.000 -0.002 0.000 0.826 8 A HN 0.544 nan 8.150 nan 0.000 0.442 9 D N -0.938 119.448 120.400 -0.023 0.000 2.182 9 D HA -0.143 4.500 4.640 0.004 0.000 0.201 9 D C 1.556 177.861 176.300 0.008 0.000 0.986 9 D CA 1.152 55.149 54.000 -0.004 0.000 0.847 9 D CB -0.382 40.436 40.800 0.031 0.000 0.942 9 D HN 0.435 nan 8.370 nan 0.000 0.467 10 F N 2.130 122.000 119.950 -0.133 0.000 2.014 10 F HA -0.174 4.355 4.527 0.003 0.000 0.295 10 F C 2.157 177.854 175.800 -0.172 0.000 1.145 10 F CA 0.958 58.880 58.000 -0.131 0.000 1.178 10 F CB -0.511 38.417 39.000 -0.120 0.000 0.972 10 F HN -0.197 nan 8.300 nan 0.000 0.476 11 I N 1.054 121.336 120.570 -0.479 0.000 2.381 11 I HA -0.297 3.875 4.170 0.004 0.000 0.255 11 I C 2.446 178.342 176.117 -0.369 0.000 1.140 11 I CA 1.560 62.536 61.300 -0.540 0.000 1.404 11 I CB -2.383 35.306 38.000 -0.518 0.000 1.075 11 I HN 0.321 nan 8.210 nan 0.000 0.433 12 A N 0.342 123.004 122.820 -0.263 0.000 2.218 12 A HA 0.050 4.373 4.320 0.004 0.000 0.209 12 A C 1.471 178.959 177.584 -0.160 0.000 1.168 12 A CA 0.466 52.400 52.037 -0.172 0.000 0.804 12 A CB -0.301 18.633 19.000 -0.110 0.000 0.834 12 A HN 0.515 nan 8.150 nan 0.000 0.482 13 S N -1.373 114.203 115.700 -0.207 0.000 2.669 13 S HA 0.484 4.956 4.470 0.004 0.000 0.270 13 S C 0.923 175.417 174.600 -0.177 0.000 1.225 13 S CA 0.021 58.128 58.200 -0.154 0.000 0.991 13 S CB 1.284 64.420 63.200 -0.106 0.000 0.987 13 S HN 0.517 nan 8.310 nan 0.000 0.552 14 G N -0.112 108.623 108.800 -0.109 0.000 3.379 14 G HA2 0.194 4.156 3.960 0.004 0.000 0.253 14 G HA3 0.194 4.156 3.960 0.004 0.000 0.253 14 G C 0.492 175.341 174.900 -0.085 0.000 1.262 14 G CA -0.527 44.516 45.100 -0.094 0.000 0.959 14 G HN 0.505 nan 8.290 nan 0.000 0.524 15 R N 0.296 120.725 120.500 -0.119 0.000 2.662 15 R HA 0.103 4.445 4.340 0.004 0.000 0.396 15 R C 1.432 177.680 176.300 -0.088 0.000 1.096 15 R CA 0.392 56.465 56.100 -0.046 0.000 1.081 15 R CB 0.146 30.485 30.300 0.065 0.000 1.382 15 R HN 0.367 nan 8.270 nan 0.000 0.580 16 T N -3.753 110.648 114.554 -0.255 0.000 3.060 16 T HA 0.185 4.537 4.350 0.004 0.000 0.249 16 T C 1.033 175.695 174.700 -0.063 0.000 1.079 16 T CA 0.100 62.034 62.100 -0.277 0.000 1.013 16 T CB 0.708 69.258 68.868 -0.530 0.000 0.975 16 T HN 0.129 nan 8.240 nan 0.000 0.518 17 G N 0.907 109.678 108.800 -0.048 0.000 2.532 17 G HA2 0.516 4.478 3.960 0.004 0.000 0.291 17 G HA3 0.516 4.478 3.960 0.004 0.000 0.291 17 G C -0.539 174.371 174.900 0.016 0.000 1.349 17 G CA -1.302 43.790 45.100 -0.014 0.000 1.038 17 G HN 0.377 nan 8.290 nan 0.000 0.518 18 R N -0.014 120.494 120.500 0.014 0.000 2.484 18 R HA 0.116 4.458 4.340 0.004 0.000 0.293 18 R C -0.223 176.086 176.300 0.015 0.000 1.023 18 R CA 0.297 56.409 56.100 0.020 0.000 1.037 18 R CB 0.503 30.812 30.300 0.015 0.000 0.951 18 R HN 0.330 nan 8.270 nan 0.000 0.418 19 R N 2.433 122.945 120.500 0.020 0.000 2.198 19 R HA 0.097 4.439 4.340 0.004 0.000 0.339 19 R C 0.098 176.395 176.300 -0.004 0.000 1.020 19 R CA -0.346 55.760 56.100 0.011 0.000 0.864 19 R CB 0.667 30.981 30.300 0.023 0.000 1.105 19 R HN 0.589 nan 8.270 nan 0.000 0.463 20 N N 1.270 119.959 118.700 -0.017 0.000 2.444 20 N HA 0.193 4.935 4.740 0.004 0.000 0.255 20 N C -0.467 174.996 175.510 -0.079 0.000 1.255 20 N CA -0.231 52.796 53.050 -0.039 0.000 0.933 20 N CB 0.783 39.246 38.487 -0.040 0.000 1.143 20 N HN 0.569 nan 8.380 nan 0.000 0.453 21 A N 2.211 124.955 122.820 -0.127 0.000 2.304 21 A HA 0.371 4.694 4.320 0.004 0.000 0.271 21 A C 0.191 177.578 177.584 -0.328 0.000 1.091 21 A CA -0.613 51.319 52.037 -0.176 0.000 0.812 21 A CB 0.167 19.084 19.000 -0.138 0.000 1.056 21 A HN 0.727 nan 8.150 nan 0.000 0.489 22 I N -0.282 120.147 120.570 -0.236 0.000 2.306 22 I HA 0.365 4.537 4.170 0.004 0.000 0.288 22 I C 0.343 176.345 176.117 -0.192 0.000 1.036 22 I CA -0.604 60.564 61.300 -0.220 0.000 1.221 22 I CB 0.542 38.486 38.000 -0.092 0.000 1.385 22 I HN 0.679 nan 8.210 nan 0.000 0.472 23 H N 3.993 123.065 119.070 0.004 0.000 2.389 23 H HA 0.137 4.695 4.556 0.002 0.000 0.299 23 H C 0.041 175.371 175.328 0.003 0.000 1.081 23 H CA 0.909 56.959 56.048 0.003 0.000 1.345 23 H CB 0.190 29.954 29.762 0.003 0.000 1.393 23 H HN 0.686 nan 8.280 nan 0.000 0.520 24 D N 0.000 120.457 120.400 0.095 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.033 54.000 0.055 0.000 0.000 24 D CB 0.000 40.836 40.800 0.060 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000