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 2gni_1_I 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 0.000 174.759 174.700 0.098 0.000 1.109 5 T CA 0.000 62.153 62.100 0.088 0.000 1.349 5 T CB 0.000 68.943 68.868 0.126 0.000 0.612 6 T N 0.476 115.090 114.554 0.100 0.000 2.746 6 T HA -0.084 4.268 4.350 0.004 0.000 0.267 6 T C 1.430 176.218 174.700 0.147 0.000 1.039 6 T CA 2.026 64.185 62.100 0.098 0.000 1.142 6 T CB -0.712 68.198 68.868 0.071 0.000 0.866 6 T HN 0.666 nan 8.240 nan 0.000 0.444 7 Y N 2.327 122.671 120.300 0.075 0.000 2.128 7 Y HA -0.133 4.418 4.550 0.002 0.000 0.284 7 Y C 2.528 178.507 175.900 0.132 0.000 1.154 7 Y CA 1.149 59.321 58.100 0.119 0.000 1.149 7 Y CB -0.731 37.777 38.460 0.080 0.000 0.976 7 Y HN 0.176 nan 8.280 nan 0.000 0.505 8 A N 0.281 123.133 122.820 0.054 0.000 1.902 8 A HA -0.197 4.125 4.320 0.004 0.000 0.217 8 A C 1.932 179.463 177.584 -0.089 0.000 1.181 8 A CA 1.992 53.995 52.037 -0.057 0.000 0.623 8 A CB -0.854 18.193 19.000 0.077 0.000 0.818 8 A HN 0.593 nan 8.150 nan 0.000 0.443 9 D N -1.126 119.268 120.400 -0.011 0.000 2.144 9 D HA -0.122 4.520 4.640 0.004 0.000 0.199 9 D C 1.610 177.910 176.300 0.000 0.000 0.984 9 D CA 1.207 55.206 54.000 -0.001 0.000 0.834 9 D CB -0.440 40.381 40.800 0.036 0.000 0.955 9 D HN 0.468 nan 8.370 nan 0.000 0.465 10 F N 1.637 121.508 119.950 -0.131 0.000 2.102 10 F HA -0.133 4.396 4.527 0.003 0.000 0.298 10 F C 2.053 177.740 175.800 -0.188 0.000 1.105 10 F CA 0.931 58.848 58.000 -0.137 0.000 1.239 10 F CB -0.182 38.743 39.000 -0.123 0.000 0.991 10 F HN -0.164 nan 8.300 nan 0.000 0.474 11 I N 0.544 120.834 120.570 -0.467 0.000 2.614 11 I HA -0.170 4.002 4.170 0.004 0.000 0.258 11 I C 2.385 178.285 176.117 -0.362 0.000 1.189 11 I CA 1.356 62.328 61.300 -0.546 0.000 1.462 11 I CB -1.846 35.785 38.000 -0.615 0.000 1.092 11 I HN 0.275 nan 8.210 nan 0.000 0.442 12 A N 0.347 123.012 122.820 -0.257 0.000 2.218 12 A HA 0.044 4.366 4.320 0.004 0.000 0.209 12 A C 1.439 178.925 177.584 -0.163 0.000 1.168 12 A CA 0.328 52.264 52.037 -0.169 0.000 0.804 12 A CB -0.304 18.634 19.000 -0.104 0.000 0.834 12 A HN 0.470 nan 8.150 nan 0.000 0.482 13 S N -1.121 114.449 115.700 -0.216 0.000 2.614 13 S HA 0.423 4.895 4.470 0.004 0.000 0.265 13 S C 1.126 175.616 174.600 -0.184 0.000 1.303 13 S CA 0.106 58.206 58.200 -0.166 0.000 1.000 13 S CB 1.240 64.363 63.200 -0.128 0.000 0.935 13 S HN 0.513 nan 8.310 nan 0.000 0.551 14 G N -0.029 108.703 108.800 -0.114 0.000 2.985 14 G HA2 0.127 4.089 3.960 0.004 0.000 0.209 14 G HA3 0.127 4.089 3.960 0.004 0.000 0.209 14 G C 0.715 175.561 174.900 -0.090 0.000 1.165 14 G CA -0.453 44.590 45.100 -0.094 0.000 0.776 14 G HN 0.676 nan 8.290 nan 0.000 0.541 15 R N 0.630 121.066 120.500 -0.107 0.000 2.997 15 R HA 0.134 4.477 4.340 0.004 0.000 0.358 15 R C 1.190 177.437 176.300 -0.089 0.000 1.191 15 R CA 0.360 56.432 56.100 -0.046 0.000 1.113 15 R CB 0.323 30.652 30.300 0.048 0.000 1.433 15 R HN 0.303 nan 8.270 nan 0.000 0.584 16 T N -4.074 110.335 114.554 -0.241 0.000 3.040 16 T HA 0.144 4.497 4.350 0.004 0.000 0.250 16 T C 1.065 175.723 174.700 -0.069 0.000 1.058 16 T CA -0.016 61.914 62.100 -0.284 0.000 0.988 16 T CB 0.734 69.278 68.868 -0.540 0.000 0.993 16 T HN 0.212 nan 8.240 nan 0.000 0.519 17 G N 1.078 109.848 108.800 -0.051 0.000 2.525 17 G HA2 0.532 4.494 3.960 0.004 0.000 0.287 17 G HA3 0.532 4.494 3.960 0.004 0.000 0.287 17 G C -0.540 174.369 174.900 0.016 0.000 1.350 17 G CA -1.274 43.818 45.100 -0.015 0.000 1.039 17 G HN 0.421 nan 8.290 nan 0.000 0.513 18 R N -0.206 120.303 120.500 0.015 0.000 2.489 18 R HA 0.232 4.574 4.340 0.004 0.000 0.287 18 R C -0.073 176.239 176.300 0.019 0.000 1.053 18 R CA 0.232 56.345 56.100 0.022 0.000 1.036 18 R CB 0.642 30.952 30.300 0.017 0.000 0.966 18 R HN 0.348 nan 8.270 nan 0.000 0.432 19 R N 2.105 122.620 120.500 0.026 0.000 2.346 19 R HA 0.219 4.561 4.340 0.004 0.000 0.311 19 R C -0.396 175.914 176.300 0.016 0.000 0.983 19 R CA -0.814 55.299 56.100 0.021 0.000 0.880 19 R CB 0.992 31.310 30.300 0.031 0.000 1.100 19 R HN 0.485 nan 8.270 nan 0.000 0.453 20 N N 1.345 120.050 118.700 0.009 0.000 2.530 20 N HA 0.139 4.881 4.740 0.004 0.000 0.273 20 N C -0.204 175.308 175.510 0.003 0.000 1.173 20 N CA -0.094 52.961 53.050 0.008 0.000 0.967 20 N CB 1.296 39.783 38.487 0.000 0.000 1.109 20 N HN 0.644 nan 8.380 nan 0.000 0.453 21 A N 1.549 124.379 122.820 0.017 0.000 2.520 21 A HA 0.272 4.594 4.320 0.004 0.000 0.235 21 A C 0.475 178.049 177.584 -0.017 0.000 1.065 21 A CA -0.026 52.023 52.037 0.021 0.000 0.764 21 A CB -0.337 18.696 19.000 0.056 0.000 1.002 21 A HN 0.653 nan 8.150 nan 0.000 0.502 22 I N -0.658 119.887 120.570 -0.042 0.000 2.947 22 I HA 0.818 4.990 4.170 0.004 0.000 0.314 22 I C 0.272 176.325 176.117 -0.106 0.000 1.028 22 I CA -0.538 60.664 61.300 -0.162 0.000 1.077 22 I CB 1.531 39.460 38.000 -0.118 0.000 1.274 22 I HN 0.858 nan 8.210 nan 0.000 0.485 23 H N -0.906 118.166 119.070 0.003 0.000 2.967 23 H HA 0.316 4.874 4.556 0.002 0.000 0.318 23 H C -1.513 173.816 175.328 0.002 0.000 1.375 23 H CA -0.844 55.205 56.048 0.003 0.000 1.132 23 H CB 0.461 30.224 29.762 0.003 0.000 1.848 23 H HN 0.802 nan 8.280 nan 0.000 0.524 24 D N 0.000 120.519 120.400 0.198 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.083 54.000 0.138 0.000 0.000 24 D CB 0.000 40.851 40.800 0.085 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000